,material_id,theoretical,energy_above_hull,formation_energy_per_atom,year,cif 505752,mp-505752,False,0.210925843666665,-0.06148570905746927,1997,"# generated using pymatgen data_CsMnCr(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66304771 _cell_length_b 7.66304771 _cell_length_c 7.66304771 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMnCr(CN)6 _chemical_formula_sum 'Cs1 Mn1 Cr1 C6 N6' _cell_volume 318.19224480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.25000000 0.25000000 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Cr Cr2 1 0.50000000 0.50000000 0.50000000 1 C C3 1 0.31152900 0.68847100 0.31152900 1 C C4 1 0.68847100 0.31152900 0.31152900 1 C C5 1 0.31152900 0.68847100 0.68847100 1 C C6 1 0.68847100 0.31152900 0.68847100 1 C C7 1 0.31152900 0.31152900 0.68847100 1 C C8 1 0.68847100 0.68847100 0.31152900 1 N N9 1 0.20323900 0.79676100 0.20323900 1 N N10 1 0.79676100 0.20323900 0.20323900 1 N N11 1 0.20323900 0.79676100 0.79676100 1 N N12 1 0.79676100 0.20323900 0.79676100 1 N N13 1 0.20323900 0.20323900 0.79676100 1 N N14 1 0.79676100 0.79676100 0.20323900 1 " 727071,mp-727071,False,0.3193446161666671,0.08907276057692351,1997,"# generated using pymatgen data_Re3Te4(CN)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.05809300 _cell_length_b 10.98554200 _cell_length_c 19.11899918 _cell_angle_alpha 86.98815565 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3Te4(CN)3 _chemical_formula_sum 'Re12 Te16 C12 N12' _cell_volume 2319.35151078 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.42825400 0.59947100 0.92601900 1 Re Re1 1 0.07174600 0.09947100 0.42601900 1 Re Re2 1 0.57174600 0.40052900 0.07398100 1 Re Re3 1 0.92825400 0.90052900 0.57398100 1 Re Re4 1 0.62647900 0.61841000 0.00855800 1 Re Re5 1 0.87352100 0.11841000 0.50855800 1 Re Re6 1 0.37352100 0.38159000 0.99144200 1 Re Re7 1 0.12647900 0.88159000 0.49144200 1 Re Re8 1 0.40469700 0.58197000 0.06731200 1 Re Re9 1 0.09530300 0.08197000 0.56731200 1 Re Re10 1 0.59530300 0.41803000 0.93268800 1 Re Re11 1 0.90469700 0.91803000 0.43268800 1 Te Te12 1 0.20528500 0.56265700 0.98530900 1 Te Te13 1 0.29471500 0.06265700 0.48530900 1 Te Te14 1 0.79471500 0.43734300 0.01469100 1 Te Te15 1 0.70528500 0.93734300 0.51469100 1 Te Te16 1 0.64966700 0.63716900 0.86646300 1 Te Te17 1 0.85033300 0.13716900 0.36646300 1 Te Te18 1 0.35033300 0.36283100 0.13353700 1 Te Te19 1 0.14966700 0.86283100 0.63353700 1 Te Te20 1 0.39762900 0.39976700 0.84935000 1 Te Te21 1 0.10237100 0.89976700 0.34935000 1 Te Te22 1 0.60237100 0.60023300 0.15065000 1 Te Te23 1 0.89762900 0.10023300 0.65065000 1 Te Te24 1 0.46026600 0.80098800 0.00089400 1 Te Te25 1 0.03973400 0.30098800 0.50089400 1 Te Te26 1 0.53973400 0.19901200 0.99910600 1 Te Te27 1 0.96026600 0.69901200 0.49910600 1 C C28 1 0.34860100 0.70936500 0.84651200 1 C C29 1 0.15139900 0.20936500 0.34651200 1 C C30 1 0.65139900 0.29063500 0.15348800 1 C C31 1 0.84860100 0.79063500 0.65348800 1 C C32 1 0.76490800 0.74443500 0.01763400 1 C C33 1 0.73509200 0.24443500 0.51763400 1 C C34 1 0.23509200 0.25556500 0.98236600 1 C C35 1 0.26490800 0.75556500 0.48236600 1 C C36 1 0.30466400 0.67576200 0.13955800 1 C C37 1 0.19533600 0.17576200 0.63955800 1 C C38 1 0.69533600 0.32423800 0.86044200 1 C C39 1 0.80466400 0.82423800 0.36044200 1 N N40 1 0.30201200 0.77098700 0.80198300 1 N N41 1 0.19798800 0.27098700 0.30198300 1 N N42 1 0.69798800 0.22901300 0.19801700 1 N N43 1 0.80201200 0.72901300 0.69801700 1 N N44 1 0.84457000 0.81464100 0.02296600 1 N N45 1 0.65543000 0.31464100 0.52296600 1 N N46 1 0.15543000 0.18535900 0.97703400 1 N N47 1 0.34457000 0.68535900 0.47703400 1 N N48 1 0.24969700 0.72886200 0.18109100 1 N N49 1 0.25030300 0.22886200 0.68109100 1 N N50 1 0.75030300 0.27113800 0.81890900 1 N N51 1 0.74969700 0.77113800 0.31890900 1 " 560007,mp-560007,False,0.012338756923057304,-1.6333404464102568,1997,"# generated using pymatgen data_Ba2Cu7(AsO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31412800 _cell_length_b 8.58294382 _cell_length_c 11.57883765 _cell_angle_alpha 89.50354759 _cell_angle_beta 89.11804611 _cell_angle_gamma 85.94023228 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Cu7(AsO4)6 _chemical_formula_sum 'Ba2 Cu7 As6 O24' _cell_volume 526.71797487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.99733700 0.55105000 0.82521700 1 Ba Ba1 1 0.00266300 0.44895000 0.17478300 1 Cu Cu2 1 0.45886500 0.08128200 0.18255800 1 Cu Cu3 1 0.50000000 0.00000000 0.50000000 1 Cu Cu4 1 0.47579100 0.72909800 0.33322200 1 Cu Cu5 1 0.52420900 0.27090200 0.66677800 1 Cu Cu6 1 0.54113500 0.91871800 0.81744200 1 Cu Cu7 1 0.00000000 0.00000000 0.00000000 1 Cu Cu8 1 0.00000000 0.50000000 0.50000000 1 As As9 1 0.52390200 0.33866400 0.38971200 1 As As10 1 0.97661700 0.92509500 0.27774400 1 As As11 1 0.53870500 0.26145100 0.94424800 1 As As12 1 0.47609800 0.66133600 0.61028800 1 As As13 1 0.02338300 0.07490500 0.72225600 1 As As14 1 0.46129500 0.73854900 0.05575200 1 O O15 1 0.69881900 0.50277400 0.39853900 1 O O16 1 0.87964500 0.26296500 0.72073700 1 O O17 1 0.82179000 0.98712900 0.14862200 1 O O18 1 0.23553100 0.62145200 0.01529200 1 O O19 1 0.31323300 0.24152100 0.04908700 1 O O20 1 0.39674500 0.33019000 0.81739600 1 O O21 1 0.60628800 0.25721100 0.25883600 1 O O22 1 0.69171300 0.07472200 0.91458100 1 O O23 1 0.30828700 0.92527800 0.08541900 1 O O24 1 0.61597200 0.21262300 0.50373200 1 O O25 1 0.72184500 0.90764600 0.37318000 1 O O26 1 0.19176900 0.05719800 0.31115300 1 O O27 1 0.20696800 0.39467500 0.38468600 1 O O28 1 0.39371200 0.74278900 0.74116400 1 O O29 1 0.38402800 0.78737700 0.49626800 1 O O30 1 0.27815500 0.09235400 0.62682000 1 O O31 1 0.17821000 0.01287100 0.85137800 1 O O32 1 0.60325500 0.66981000 0.18260400 1 O O33 1 0.76446900 0.37854800 0.98470800 1 O O34 1 0.30118100 0.49722600 0.60146100 1 O O35 1 0.80823100 0.94280200 0.68884700 1 O O36 1 0.79303200 0.60532500 0.61531400 1 O O37 1 0.68676700 0.75847900 0.95091300 1 O O38 1 0.12035500 0.73703500 0.27926300 1 " 22620,mp-22620,False,0.022150812031250133,-1.8690125587500006,1997,"# generated using pymatgen data_CeZnSbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15766900 _cell_length_b 4.15766900 _cell_length_c 9.60321300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeZnSbO _chemical_formula_sum 'Ce2 Zn2 Sb2 O2' _cell_volume 166.00317113 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.50000000 0.37968900 1 Ce Ce1 1 0.50000000 0.00000000 0.62031100 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 Sb Sb4 1 0.50000000 0.00000000 0.18685400 1 Sb Sb5 1 0.00000000 0.50000000 0.81314600 1 O O6 1 0.50000000 0.50000000 0.50000000 1 O O7 1 0.00000000 0.00000000 0.50000000 1 " 726800,mp-726800,False,0.0,-2.61122384790508,1997,"# generated using pymatgen data_Mn4Si4SnB2(HO9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05210234 _cell_length_b 7.46174288 _cell_length_c 7.77465280 _cell_angle_alpha 89.97075886 _cell_angle_beta 63.04497394 _cell_angle_gamma 76.88883581 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4Si4SnB2(HO9)2 _chemical_formula_sum 'Mn4 Si4 Sn1 B2 H2 O18' _cell_volume 352.68376481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.69432300 0.71115600 0.26412900 1 Mn Mn1 1 0.30569300 0.28881200 0.73589500 1 Mn Mn2 1 0.19009400 0.72270200 0.26466100 1 Mn Mn3 1 0.80983100 0.27736700 0.73532800 1 Si Si4 1 0.92499500 0.67416400 0.75861000 1 Si Si5 1 0.07501300 0.32583100 0.24139000 1 Si Si6 1 0.46920600 0.67650100 0.77647400 1 Si Si7 1 0.53079900 0.32350000 0.22352400 1 Sn Sn8 1 0.99999800 0.00000000 0.99999600 1 B B9 1 0.25058300 0.87637300 0.56965400 1 B B10 1 0.74941800 0.12362600 0.43034500 1 H H11 1 0.67142200 0.95422500 0.66008900 1 H H12 1 0.32858100 0.04577300 0.33991100 1 O O13 1 0.14301600 0.04365600 0.70872700 1 O O14 1 0.85699000 0.95633900 0.29127400 1 O O15 1 0.87693700 0.77965600 0.96527600 1 O O16 1 0.12306900 0.22034000 0.03472500 1 O O17 1 0.43513300 0.75078300 0.58956400 1 O O18 1 0.56487500 0.24921100 0.41043700 1 O O19 1 0.27364500 0.80477900 0.97791100 1 O O20 1 0.72636100 0.19521900 0.02208500 1 O O21 1 0.09075100 0.77001700 0.57851300 1 O O22 1 0.90925400 0.22997900 0.42148600 1 O O23 1 0.69862900 0.73028800 0.73615400 1 O O24 1 0.30137500 0.26970700 0.26384100 1 O O25 1 0.01413700 0.45143200 0.73559000 1 O O26 1 0.98586500 0.54856400 0.26441000 1 O O27 1 0.49109200 0.45763700 0.78995100 1 O O28 1 0.50890900 0.54236400 0.21004900 1 O O29 1 0.35437100 0.91392200 0.36184400 1 O O30 1 0.64563300 0.08607500 0.63815500 1 " 8591,mp-8591,False,0.031973322111110924,-1.4197333771180551,1997,"# generated using pymatgen data_USe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69213447 _cell_length_b 7.69213447 _cell_length_c 4.08009200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000407 _symmetry_Int_Tables_number 1 _chemical_formula_structural USe2 _chemical_formula_sum 'U3 Se6' _cell_volume 209.07124511 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.00000000 1 U U1 1 0.66666700 0.33333300 0.50000000 1 U U2 1 0.33333300 0.66666700 0.50000000 1 Se Se3 1 0.00000000 0.59410800 0.00000000 1 Se Se4 1 0.40589200 0.40589200 0.00000000 1 Se Se5 1 0.59410800 0.00000000 0.00000000 1 Se Se6 1 0.25920000 0.00000000 0.50000000 1 Se Se7 1 0.74080000 0.74080000 0.50000000 1 Se Se8 1 0.00000000 0.25920000 0.50000000 1 " 9815,mp-9815,False,0.0006219943749989909,-0.8977292976041671,1997,"# generated using pymatgen data_TaTl(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.81807230 _cell_length_b 9.81807230 _cell_length_c 7.51630700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.99656956 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTl(CuS2)2 _chemical_formula_sum 'Ta2 Tl2 Cu4 S8' _cell_volume 394.64423612 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.60427400 0.38593800 0.25000000 1 Ta Ta1 1 0.38593800 0.60427400 0.75000000 1 Tl Tl2 1 0.14827200 0.51131300 0.25000000 1 Tl Tl3 1 0.51131300 0.14827200 0.75000000 1 Cu Cu4 1 0.89093000 0.10070800 0.75000000 1 Cu Cu5 1 0.51151600 0.51151600 0.00000000 1 Cu Cu6 1 0.10070800 0.89093000 0.25000000 1 Cu Cu7 1 0.51151600 0.51151600 0.50000000 1 S S8 1 0.84316400 0.63489500 0.49825300 1 S S9 1 0.63489500 0.84316400 0.50174700 1 S S10 1 0.84316400 0.63489500 0.00174700 1 S S11 1 0.63489500 0.84316400 0.99825300 1 S S12 1 0.44921300 0.03863700 0.25000000 1 S S13 1 0.25196600 0.26560100 0.75000000 1 S S14 1 0.26560100 0.25196600 0.25000000 1 S S15 1 0.03863700 0.44921300 0.75000000 1 " 8586,mp-8586,False,0.0,-2.8413748577777773,1997,"# generated using pymatgen data_InBF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79284200 _cell_length_b 7.44689500 _cell_length_c 9.23172200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBF4 _chemical_formula_sum 'In4 B4 F16' _cell_volume 398.24435776 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.25000000 0.33226900 0.68599500 1 In In1 1 0.75000000 0.66773100 0.31400500 1 In In2 1 0.75000000 0.83226900 0.81400500 1 In In3 1 0.25000000 0.16773100 0.18599500 1 B B4 1 0.25000000 0.68816400 0.06204800 1 B B5 1 0.25000000 0.81183600 0.56204800 1 B B6 1 0.75000000 0.18816400 0.43795200 1 B B7 1 0.75000000 0.31183600 0.93795200 1 F F8 1 0.54977400 0.29909800 0.42314800 1 F F9 1 0.95022600 0.20090200 0.92314800 1 F F10 1 0.45022600 0.79909800 0.07685200 1 F F11 1 0.04977400 0.70090200 0.57685200 1 F F12 1 0.25000000 0.55807900 0.17425500 1 F F13 1 0.75000000 0.44192100 0.82574500 1 F F14 1 0.75000000 0.05807900 0.32574500 1 F F15 1 0.25000000 0.94192100 0.67425500 1 F F16 1 0.25000000 0.60621700 0.92484200 1 F F17 1 0.75000000 0.39378300 0.07515800 1 F F18 1 0.75000000 0.10621700 0.57515800 1 F F19 1 0.25000000 0.89378300 0.42484200 1 F F20 1 0.04977400 0.79909800 0.07685200 1 F F21 1 0.54977400 0.20090200 0.92314800 1 F F22 1 0.95022600 0.29909800 0.42314800 1 F F23 1 0.45022600 0.70090200 0.57685200 1 " 9808,mp-9808,False,0.0,-1.6793063968749997,1997,"# generated using pymatgen data_Rb3NbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55767881 _cell_length_b 6.55767881 _cell_length_c 6.55767881 _cell_angle_alpha 113.33714786 _cell_angle_beta 113.33714786 _cell_angle_gamma 101.98866679 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3NbO8 _chemical_formula_sum 'Rb3 Nb1 O8' _cell_volume 214.35858340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.00000000 1 Rb Rb1 1 0.75000000 0.25000000 0.50000000 1 Rb Rb2 1 0.25000000 0.75000000 0.50000000 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.31770900 0.31770900 0.27189300 1 O O5 1 0.95418400 0.68229100 0.00000000 1 O O6 1 0.68229100 0.95418400 0.00000000 1 O O7 1 0.04581600 0.04581600 0.72810700 1 O O8 1 0.81589200 0.81589200 0.59033700 1 O O9 1 0.77444500 0.18410800 0.00000000 1 O O10 1 0.18410800 0.77444500 0.00000000 1 O O11 1 0.22555500 0.22555500 0.40966300 1 " 570779,mp-570779,False,0.0,-1.124272425714285,1997,"# generated using pymatgen data_Pr3OsI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37538700 _cell_length_b 9.43649300 _cell_length_c 12.74279166 _cell_angle_alpha 86.91677795 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3OsI3 _chemical_formula_sum 'Pr6 Os2 I6' _cell_volume 525.36672690 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.75000000 0.69151000 0.11890900 1 Pr Pr1 1 0.25000000 0.88363900 0.33145800 1 Pr Pr2 1 0.25000000 0.30849000 0.88109100 1 Pr Pr3 1 0.25000000 0.90569400 0.89041900 1 Pr Pr4 1 0.75000000 0.11636100 0.66854200 1 Pr Pr5 1 0.75000000 0.09430600 0.10958100 1 Os Os6 1 0.25000000 0.88952800 0.12020400 1 Os Os7 1 0.75000000 0.11047200 0.87979600 1 I I8 1 0.25000000 0.39498100 0.13167500 1 I I9 1 0.75000000 0.13024900 0.38168400 1 I I10 1 0.75000000 0.60501900 0.86832500 1 I I11 1 0.25000000 0.36483900 0.62399600 1 I I12 1 0.75000000 0.63516100 0.37600400 1 I I13 1 0.25000000 0.86975100 0.61831600 1 " 1204657,mp-1204657,False,0.0,-0.1354895509122804,1997,"# generated using pymatgen data_K8Tl10Zn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.47830500 _cell_length_b 10.47830500 _cell_length_c 14.17355200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K8Tl10Zn _chemical_formula_sum 'K16 Tl20 Zn2' _cell_volume 1556.18337969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.70388100 0.07314000 0.14489100 1 K K1 1 0.29611900 0.92686000 0.14489100 1 K K2 1 0.29611900 0.07314000 0.85510900 1 K K3 1 0.70388100 0.92686000 0.85510900 1 K K4 1 0.79611900 0.42686000 0.35510900 1 K K5 1 0.20388100 0.57314000 0.35510900 1 K K6 1 0.20388100 0.42686000 0.64489100 1 K K7 1 0.79611900 0.57314000 0.64489100 1 K K8 1 0.07314000 0.70388100 0.85510900 1 K K9 1 0.92686000 0.29611900 0.85510900 1 K K10 1 0.07314000 0.29611900 0.14489100 1 K K11 1 0.92686000 0.70388100 0.14489100 1 K K12 1 0.42686000 0.79611900 0.64489100 1 K K13 1 0.57314000 0.20388100 0.64489100 1 K K14 1 0.42686000 0.20388100 0.35510900 1 K K15 1 0.57314000 0.79611900 0.35510900 1 Tl Tl16 1 0.76061800 0.09534900 0.41024600 1 Tl Tl17 1 0.23938200 0.90465100 0.41024600 1 Tl Tl18 1 0.23938200 0.09534900 0.58975400 1 Tl Tl19 1 0.76061800 0.90465100 0.58975400 1 Tl Tl20 1 0.73938200 0.40465100 0.08975400 1 Tl Tl21 1 0.26061800 0.59534900 0.08975400 1 Tl Tl22 1 0.26061800 0.40465100 0.91024600 1 Tl Tl23 1 0.73938200 0.59534900 0.91024600 1 Tl Tl24 1 0.09534900 0.76061800 0.58975400 1 Tl Tl25 1 0.90465100 0.23938200 0.58975400 1 Tl Tl26 1 0.09534900 0.23938200 0.41024600 1 Tl Tl27 1 0.90465100 0.76061800 0.41024600 1 Tl Tl28 1 0.40465100 0.73938200 0.91024600 1 Tl Tl29 1 0.59534900 0.26061800 0.91024600 1 Tl Tl30 1 0.40465100 0.26061800 0.08975400 1 Tl Tl31 1 0.59534900 0.73938200 0.08975400 1 Tl Tl32 1 0.50000000 0.50000000 0.20968000 1 Tl Tl33 1 0.50000000 0.50000000 0.79032000 1 Tl Tl34 1 0.00000000 0.00000000 0.29032000 1 Tl Tl35 1 0.00000000 0.00000000 0.70968000 1 Zn Zn36 1 0.50000000 0.50000000 0.00000000 1 Zn Zn37 1 0.00000000 0.00000000 0.50000000 1 " 6342,mp-6342,False,0.0,-2.6315727143939394,1997,"# generated using pymatgen data_LiCa3RuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47996068 _cell_length_b 6.47996068 _cell_length_c 6.47996090 _cell_angle_alpha 91.94370985 _cell_angle_beta 91.94370985 _cell_angle_gamma 91.94371286 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa3RuO6 _chemical_formula_sum 'Li2 Ca6 Ru2 O12' _cell_volume 271.61228062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.25000000 0.25000000 1 Li Li1 1 0.75000000 0.75000000 0.75000000 1 Ca Ca2 1 0.89459300 0.60540700 0.25000000 1 Ca Ca3 1 0.60540700 0.25000000 0.89459300 1 Ca Ca4 1 0.75000000 0.10540700 0.39459300 1 Ca Ca5 1 0.39459300 0.75000000 0.10540700 1 Ca Ca6 1 0.10540700 0.39459300 0.75000000 1 Ca Ca7 1 0.25000000 0.89459300 0.60540700 1 Ru Ru8 1 0.00000000 0.00000000 0.00000000 1 Ru Ru9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.79154600 0.45009300 0.57706800 1 O O11 1 0.92293200 0.04990700 0.70845400 1 O O12 1 0.70845400 0.92293200 0.04990700 1 O O13 1 0.04990700 0.70845400 0.92293200 1 O O14 1 0.57706800 0.79154600 0.45009300 1 O O15 1 0.45009300 0.57706800 0.79154600 1 O O16 1 0.42293200 0.20845400 0.54990700 1 O O17 1 0.54990700 0.42293200 0.20845400 1 O O18 1 0.95009300 0.29154600 0.07706800 1 O O19 1 0.29154600 0.07706800 0.95009300 1 O O20 1 0.07706800 0.95009300 0.29154600 1 O O21 1 0.20845400 0.54990700 0.42293200 1 " 6064,mp-6064,False,0.0,-2.6273624754545453,1997,"# generated using pymatgen data_Sr3MgPtO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75828766 _cell_length_b 6.75828766 _cell_length_c 6.75828782 _cell_angle_alpha 92.17215565 _cell_angle_beta 92.17215565 _cell_angle_gamma 92.17215932 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3MgPtO6 _chemical_formula_sum 'Sr6 Mg2 Pt2 O12' _cell_volume 307.99836418 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.61472000 0.25000000 0.88528000 1 Sr Sr1 1 0.88528000 0.61472000 0.25000000 1 Sr Sr2 1 0.75000000 0.11472000 0.38528000 1 Sr Sr3 1 0.38528000 0.75000000 0.11472000 1 Sr Sr4 1 0.11472000 0.38528000 0.75000000 1 Sr Sr5 1 0.25000000 0.88528000 0.61472000 1 Mg Mg6 1 0.25000000 0.25000000 0.25000000 1 Mg Mg7 1 0.75000000 0.75000000 0.75000000 1 Pt Pt8 1 0.00000000 0.00000000 0.00000000 1 Pt Pt9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.59481600 0.78883300 0.46452500 1 O O11 1 0.46452500 0.59481600 0.78883300 1 O O12 1 0.78883300 0.46452500 0.59481600 1 O O13 1 0.90518400 0.03547500 0.71116700 1 O O14 1 0.71116700 0.90518400 0.03547500 1 O O15 1 0.03547500 0.71116700 0.90518400 1 O O16 1 0.40518400 0.21116700 0.53547500 1 O O17 1 0.53547500 0.40518400 0.21116700 1 O O18 1 0.21116700 0.53547500 0.40518400 1 O O19 1 0.09481600 0.96452500 0.28883300 1 O O20 1 0.96452500 0.28883300 0.09481600 1 O O21 1 0.28883300 0.09481600 0.96452500 1 " 728959,mp-728959,False,0.054997641851850965,-2.076123154320987,1997,"# generated using pymatgen data_CaV2P2(H4O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39674500 _cell_length_b 6.42925296 _cell_length_c 6.66791174 _cell_angle_alpha 104.48703048 _cell_angle_beta 93.60593522 _cell_angle_gamma 89.77188579 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaV2P2(H4O7)2 _chemical_formula_sum 'Ca1 V2 P2 H8 O14' _cell_volume 264.96201277 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.52471300 0.46588900 0.15607300 1 V V1 1 0.82871500 0.49487800 0.69433000 1 V V2 1 0.32091100 0.94051500 0.52556000 1 P P3 1 0.33003600 0.46405200 0.61996400 1 P P4 1 0.83262700 0.96413600 0.60219200 1 H H5 1 0.97141900 0.47729000 0.09564500 1 H H6 1 0.89927200 0.71645800 0.17661900 1 H H7 1 0.41877000 0.88487700 0.05695600 1 H H8 1 0.22247500 0.73264700 0.01396500 1 H H9 1 0.18687200 0.24627100 0.23652100 1 H H10 1 0.16435600 0.17920200 0.98479500 1 H H11 1 0.66008100 0.06612600 0.27000200 1 H H12 1 0.78710100 0.08579500 0.07829700 1 O O13 1 0.78360300 0.44774900 0.44194100 1 O O14 1 0.32245600 0.00878100 0.77754000 1 O O15 1 0.35098900 0.61567300 0.47320800 1 O O16 1 0.14039300 0.52270500 0.75300300 1 O O17 1 0.30780100 0.23632700 0.46843300 1 O O18 1 0.52386700 0.48068900 0.77549000 1 O O19 1 0.85607200 0.19605000 0.73788100 1 O O20 1 0.01013900 0.90671900 0.44669100 1 O O21 1 0.82840700 0.81704100 0.75171700 1 O O22 1 0.62713700 0.93616400 0.45613300 1 O O23 1 0.86106000 0.58196800 0.07091900 1 O O24 1 0.33107400 0.79685500 0.12307000 1 O O25 1 0.16509400 0.30098600 0.10942500 1 O O26 1 0.64895900 0.10595500 0.13393200 1 " 1204814,mp-1204814,False,1.705191640833334,1.479814514166667,1997,"# generated using pymatgen data_CoBr3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66706600 _cell_length_b 7.12823600 _cell_length_c 15.67730600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoBr3N5 _chemical_formula_sum 'Co4 Br12 N20' _cell_volume 745.05487286 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.28466100 0.75000000 0.13707100 1 Co Co1 1 0.21533900 0.75000000 0.63707100 1 Co Co2 1 0.71533900 0.25000000 0.86292900 1 Co Co3 1 0.78466100 0.25000000 0.36292900 1 Br Br4 1 0.67289200 0.75000000 0.92290100 1 Br Br5 1 0.82710800 0.75000000 0.42290100 1 Br Br6 1 0.32710800 0.25000000 0.07709900 1 Br Br7 1 0.17289200 0.25000000 0.57709900 1 Br Br8 1 0.54951200 0.47567000 0.63095900 1 Br Br9 1 0.95048800 0.02433000 0.13095900 1 Br Br10 1 0.45048800 0.97567000 0.36904100 1 Br Br11 1 0.04951200 0.52433000 0.86904100 1 Br Br12 1 0.45048800 0.52433000 0.36904100 1 Br Br13 1 0.04951200 0.97567000 0.86904100 1 Br Br14 1 0.54951200 0.02433000 0.63095900 1 Br Br15 1 0.95048800 0.47567000 0.13095900 1 N N16 1 0.14739300 0.75000000 0.91397900 1 N N17 1 0.35260700 0.75000000 0.41397900 1 N N18 1 0.85260700 0.25000000 0.08602100 1 N N19 1 0.64739300 0.25000000 0.58602100 1 N N20 1 0.10178100 0.75000000 0.20970300 1 N N21 1 0.39821900 0.75000000 0.70970300 1 N N22 1 0.89821900 0.25000000 0.79029700 1 N N23 1 0.60178100 0.25000000 0.29029700 1 N N24 1 0.50978500 0.75000000 0.17109300 1 N N25 1 0.99021500 0.75000000 0.67109300 1 N N26 1 0.49021500 0.25000000 0.82890700 1 N N27 1 0.00978500 0.25000000 0.32890700 1 N N28 1 0.21510100 0.96338600 0.07934400 1 N N29 1 0.28489900 0.53661400 0.57934400 1 N N30 1 0.78489900 0.46338600 0.92065600 1 N N31 1 0.71510100 0.03661400 0.42065600 1 N N32 1 0.78489900 0.03661400 0.92065600 1 N N33 1 0.71510100 0.46338600 0.42065600 1 N N34 1 0.21510100 0.53661400 0.07934400 1 N N35 1 0.28489900 0.96338600 0.57934400 1 " 554994,mp-554994,False,0.0,-0.9127014921875007,1997,"# generated using pymatgen data_Ta2Tl3Cu3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.30147182 _cell_length_b 10.30147182 _cell_length_c 7.44226537 _cell_angle_alpha 83.81463581 _cell_angle_beta 83.81463581 _cell_angle_gamma 31.45396645 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Tl3Cu3S8 _chemical_formula_sum 'Ta2 Tl3 Cu3 S8' _cell_volume 409.52548736 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.85901300 0.40069500 0.31027300 1 Ta Ta1 1 0.59930500 0.14098700 0.68972700 1 Tl Tl2 1 0.32210100 0.31159900 0.21221300 1 Tl Tl3 1 0.68840100 0.67789900 0.78778700 1 Tl Tl4 1 0.98780700 0.01219300 0.00000000 1 Cu Cu5 1 0.73159300 0.26840700 0.50000000 1 Cu Cu6 1 0.35476100 0.89617600 0.31966600 1 Cu Cu7 1 0.10382400 0.64523900 0.68033400 1 S S8 1 0.26240400 0.30618600 0.62838800 1 S S9 1 0.05536800 0.13199700 0.55985800 1 S S10 1 0.69381400 0.73759600 0.37161200 1 S S11 1 0.14764400 0.17945400 0.07397300 1 S S12 1 0.86800300 0.94463200 0.44014200 1 S S13 1 0.45670400 0.46511400 0.75288900 1 S S14 1 0.53488600 0.54329600 0.24711100 1 S S15 1 0.82054600 0.85235600 0.92602700 1 " 697,mp-697,False,0.10055330749999403,-2.006928235833333,1997,"# generated using pymatgen data_SnO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17525600 _cell_length_b 5.17525600 _cell_length_c 5.17525600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnO2 _chemical_formula_sum 'Sn4 O8' _cell_volume 138.61030291 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.50000000 0.50000000 1 Sn Sn1 1 0.50000000 0.50000000 0.00000000 1 Sn Sn2 1 0.50000000 0.00000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.33890200 0.16109800 0.83890200 1 O O5 1 0.16109800 0.83890200 0.33890200 1 O O6 1 0.83890200 0.33890200 0.16109800 1 O O7 1 0.66109800 0.66109800 0.66109800 1 O O8 1 0.33890200 0.33890200 0.33890200 1 O O9 1 0.16109800 0.66109800 0.83890200 1 O O10 1 0.83890200 0.16109800 0.66109800 1 O O11 1 0.66109800 0.83890200 0.16109800 1 " 557669,mp-557669,False,0.0002713449999998119,-2.1961972689679814,1997,"# generated using pymatgen data_K3Na(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15585675 _cell_length_b 6.15585675 _cell_length_c 15.51974102 _cell_angle_alpha 89.94647205 _cell_angle_beta 89.94647205 _cell_angle_gamma 59.90303109 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Na(MoO4)2 _chemical_formula_sum 'K6 Na2 Mo4 O16' _cell_volume 508.82292449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.69143300 0.65001600 0.08461700 1 K K1 1 0.30856700 0.34998400 0.91538300 1 K K2 1 0.05543800 0.94456200 0.25000000 1 K K3 1 0.94456200 0.05543800 0.75000000 1 K K4 1 0.34998400 0.30856700 0.41538300 1 K K5 1 0.65001600 0.69143300 0.58461700 1 Na Na6 1 0.00000000 0.00000000 0.00000000 1 Na Na7 1 0.00000000 0.00000000 0.50000000 1 Mo Mo8 1 0.64252900 0.68246000 0.86099800 1 Mo Mo9 1 0.35747100 0.31754000 0.13900200 1 Mo Mo10 1 0.31754000 0.35747100 0.63900200 1 Mo Mo11 1 0.68246000 0.64252900 0.36099800 1 O O12 1 0.37948900 0.27731300 0.75053600 1 O O13 1 0.22357800 0.14414600 0.09106400 1 O O14 1 0.69141300 0.15080700 0.12039700 1 O O15 1 0.38682800 0.77606500 0.41774200 1 O O16 1 0.77642200 0.85585400 0.90893600 1 O O17 1 0.84919300 0.30858700 0.37960300 1 O O18 1 0.85585400 0.77642200 0.40893600 1 O O19 1 0.15080700 0.69141300 0.62039700 1 O O20 1 0.61317200 0.22393500 0.58225800 1 O O21 1 0.62051100 0.72268700 0.24946400 1 O O22 1 0.30858700 0.84919300 0.87960300 1 O O23 1 0.22393500 0.61317200 0.08225800 1 O O24 1 0.72268700 0.62051100 0.74946400 1 O O25 1 0.27731300 0.37948900 0.25053600 1 O O26 1 0.77606500 0.38682800 0.91774200 1 O O27 1 0.14414600 0.22357800 0.59106400 1 " 1204588,mp-1204588,False,0.44529225180555887,-1.2513155071647506,1997,"# generated using pymatgen data_CsNaMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01452500 _cell_length_b 7.86098600 _cell_length_c 12.97841000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNaMoO6 _chemical_formula_sum 'Cs4 Na4 Mo4 O24' _cell_volume 715.64358070 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.04428300 0.84368900 0.35174800 1 Cs Cs1 1 0.45571700 0.15631100 0.85174800 1 Cs Cs2 1 0.54428300 0.65631100 0.64825200 1 Cs Cs3 1 0.95571700 0.34368900 0.14825200 1 Na Na4 1 0.62841900 0.71937000 0.01206700 1 Na Na5 1 0.87158100 0.28063000 0.51206700 1 Na Na6 1 0.12841900 0.78063000 0.98793300 1 Na Na7 1 0.37158100 0.21937000 0.48793300 1 Mo Mo8 1 0.55055500 0.58635600 0.35273200 1 Mo Mo9 1 0.94944500 0.41364400 0.85273200 1 Mo Mo10 1 0.05055500 0.91364400 0.64726800 1 Mo Mo11 1 0.44944500 0.08635600 0.14726800 1 O O12 1 0.60367700 0.42359200 0.44676700 1 O O13 1 0.89632300 0.57640800 0.94676700 1 O O14 1 0.10367700 0.07640800 0.55323300 1 O O15 1 0.39632300 0.92359200 0.05323300 1 O O16 1 0.74803200 0.60358200 0.26552700 1 O O17 1 0.75196800 0.39641800 0.76552700 1 O O18 1 0.24803200 0.89641800 0.73447300 1 O O19 1 0.25196800 0.10358200 0.23447300 1 O O20 1 0.52601400 0.78094000 0.42243600 1 O O21 1 0.97398600 0.21906000 0.92243600 1 O O22 1 0.02601400 0.71906000 0.57756400 1 O O23 1 0.47398600 0.28094000 0.07756400 1 O O24 1 0.32646900 0.54356500 0.28594600 1 O O25 1 0.17353100 0.45643500 0.78594600 1 O O26 1 0.82646900 0.95643500 0.71405400 1 O O27 1 0.67353100 0.04356500 0.21405400 1 O O28 1 0.86140400 0.93698900 0.90626700 1 O O29 1 0.63859600 0.06301100 0.40626700 1 O O30 1 0.36140400 0.56301100 0.09373300 1 O O31 1 0.13859600 0.43698900 0.59373300 1 O O32 1 0.83669900 0.81572000 0.14489300 1 O O33 1 0.66330100 0.18428000 0.64489300 1 O O34 1 0.33669900 0.68428000 0.85510700 1 O O35 1 0.16330100 0.31572000 0.35510700 1 " 18549,mp-18549,False,0.008729408461538135,-3.9750976332051287,1997,"# generated using pymatgen data_Ba6Mg7F26 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.28876938 _cell_length_b 10.28876938 _cell_length_c 10.28876938 _cell_angle_alpha 146.55163757 _cell_angle_beta 106.48213496 _cell_angle_gamma 83.21758063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Mg7F26 _chemical_formula_sum 'Ba6 Mg7 F26' _cell_volume 560.97119828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.64719700 0.14719700 0.50000000 1 Ba Ba1 1 0.35280300 0.85280300 0.50000000 1 Ba Ba2 1 0.38737000 0.64908300 0.73828700 1 Ba Ba3 1 0.91079600 0.64908300 0.26171300 1 Ba Ba4 1 0.08920400 0.35091700 0.73828700 1 Ba Ba5 1 0.61263000 0.35091700 0.26171300 1 Mg Mg6 1 0.00000000 0.25264300 0.25264300 1 Mg Mg7 1 0.26852400 0.00000000 0.26852400 1 Mg Mg8 1 0.00000000 0.74735700 0.74735700 1 Mg Mg9 1 0.73147600 0.00000000 0.73147600 1 Mg Mg10 1 0.22054800 0.22054800 0.00000000 1 Mg Mg11 1 0.77945200 0.77945200 0.00000000 1 Mg Mg12 1 0.50000000 0.50000000 0.00000000 1 F F13 1 0.12874100 0.01049500 0.65479900 1 F F14 1 0.87125900 0.52605800 0.88175400 1 F F15 1 0.64430400 0.98950500 0.11824600 1 F F16 1 0.35569600 0.47394200 0.34520100 1 F F17 1 0.87125900 0.98950500 0.34520100 1 F F18 1 0.12874100 0.47394200 0.11824600 1 F F19 1 0.35569600 0.01049500 0.88175400 1 F F20 1 0.64430400 0.52605800 0.65479900 1 F F21 1 0.61186000 0.74919700 0.36105700 1 F F22 1 0.38814000 0.74919700 0.13733800 1 F F23 1 0.61186000 0.25080300 0.86266200 1 F F24 1 0.38814000 0.25080300 0.63894300 1 F F25 1 0.83655200 0.74426300 0.58081400 1 F F26 1 0.16344800 0.74426300 0.90771100 1 F F27 1 0.83655200 0.25573700 0.09228900 1 F F28 1 0.16344800 0.25573700 0.41918600 1 F F29 1 0.91092700 0.91092700 0.00000000 1 F F30 1 0.08907300 0.08907300 0.00000000 1 F F31 1 0.62945100 0.62945100 0.00000000 1 F F32 1 0.91250300 0.41250300 0.50000000 1 F F33 1 0.84390900 0.12594500 0.71796400 1 F F34 1 0.15609100 0.87405500 0.28203600 1 F F35 1 0.59201900 0.87405500 0.71796400 1 F F36 1 0.40798100 0.12594500 0.28203600 1 F F37 1 0.08749700 0.58749700 0.50000000 1 F F38 1 0.37054900 0.37054900 0.00000000 1 " 18554,mp-18554,False,0.0,-2.74916667604643,1997,"# generated using pymatgen data_Mn4Be3Si3SeO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44491300 _cell_length_b 8.44491300 _cell_length_c 8.44491300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4Be3Si3SeO12 _chemical_formula_sum 'Mn8 Be6 Si6 Se2 O24' _cell_volume 602.26210731 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.67795200 0.67795200 0.67795200 1 Mn Mn1 1 0.17795200 0.17795200 0.17795200 1 Mn Mn2 1 0.32204800 0.67795200 0.32204800 1 Mn Mn3 1 0.32204800 0.32204800 0.67795200 1 Mn Mn4 1 0.67795200 0.32204800 0.32204800 1 Mn Mn5 1 0.82204800 0.17795200 0.82204800 1 Mn Mn6 1 0.17795200 0.82204800 0.82204800 1 Mn Mn7 1 0.82204800 0.82204800 0.17795200 1 Be Be8 1 0.25000000 0.50000000 0.00000000 1 Be Be9 1 0.50000000 0.00000000 0.75000000 1 Be Be10 1 0.50000000 0.00000000 0.25000000 1 Be Be11 1 0.00000000 0.25000000 0.50000000 1 Be Be12 1 0.00000000 0.75000000 0.50000000 1 Be Be13 1 0.75000000 0.50000000 0.00000000 1 Si Si14 1 0.75000000 0.00000000 0.50000000 1 Si Si15 1 0.25000000 0.00000000 0.50000000 1 Si Si16 1 0.00000000 0.50000000 0.75000000 1 Si Si17 1 0.00000000 0.50000000 0.25000000 1 Si Si18 1 0.50000000 0.25000000 0.00000000 1 Si Si19 1 0.50000000 0.75000000 0.00000000 1 Se Se20 1 0.00000000 0.00000000 0.00000000 1 Se Se21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.14277900 0.85716500 0.57810100 1 O O23 1 0.64277900 0.07810100 0.35716500 1 O O24 1 0.92189900 0.64283500 0.64277900 1 O O25 1 0.07810100 0.64283500 0.35722100 1 O O26 1 0.64283500 0.64277900 0.92189900 1 O O27 1 0.35716500 0.35722100 0.92189900 1 O O28 1 0.85722100 0.85716500 0.42189900 1 O O29 1 0.85722100 0.14283500 0.57810100 1 O O30 1 0.64277900 0.92189900 0.64283500 1 O O31 1 0.14283500 0.57810100 0.85722100 1 O O32 1 0.57810100 0.14277900 0.85716500 1 O O33 1 0.57810100 0.85722100 0.14283500 1 O O34 1 0.85716500 0.42189900 0.85722100 1 O O35 1 0.42189900 0.85722100 0.85716500 1 O O36 1 0.14277900 0.14283500 0.42189900 1 O O37 1 0.35722100 0.92189900 0.35716500 1 O O38 1 0.35722100 0.07810100 0.64283500 1 O O39 1 0.85716500 0.57810100 0.14277900 1 O O40 1 0.92189900 0.35716500 0.35722100 1 O O41 1 0.64283500 0.35722100 0.07810100 1 O O42 1 0.35716500 0.64277900 0.07810100 1 O O43 1 0.42189900 0.14277900 0.14283500 1 O O44 1 0.14283500 0.42189900 0.14277900 1 O O45 1 0.07810100 0.35716500 0.64277900 1 " 1202866,mp-1202866,False,0.4918788279924149,-2.082941850592128,1997,"# generated using pymatgen data_Na4Ti4Si3O22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80314043 _cell_length_b 7.80314043 _cell_length_c 7.80314051 _cell_angle_alpha 87.03651756 _cell_angle_beta 87.03651756 _cell_angle_gamma 87.03651929 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Ti4Si3O22 _chemical_formula_sum 'Na4 Ti4 Si3 O22' _cell_volume 473.28261063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.72474700 0.72474700 0.72474700 1 Na Na1 1 0.38099500 0.38099500 0.96084500 1 Na Na2 1 0.96084500 0.38099500 0.38099500 1 Na Na3 1 0.38099500 0.96084500 0.38099500 1 Ti Ti4 1 0.11270500 0.11270500 0.11270500 1 Ti Ti5 1 0.84894100 0.14447700 0.84894100 1 Ti Ti6 1 0.14447700 0.84894100 0.84894100 1 Ti Ti7 1 0.84894100 0.84894100 0.14447700 1 Si Si8 1 0.98626300 0.98626300 0.49300900 1 Si Si9 1 0.49300900 0.98626300 0.98626300 1 Si Si10 1 0.98626300 0.49300900 0.98626300 1 O O11 1 0.88013100 0.88013100 0.88013100 1 O O12 1 0.10767800 0.86262300 0.10767800 1 O O13 1 0.86262300 0.10767800 0.10767800 1 O O14 1 0.10767800 0.10767800 0.86262300 1 O O15 1 0.10607200 0.36163200 0.10607200 1 O O16 1 0.36163200 0.10607200 0.10607200 1 O O17 1 0.10607200 0.10607200 0.36163200 1 O O18 1 0.86115900 0.39509200 0.86115900 1 O O19 1 0.39509200 0.86115900 0.86115900 1 O O20 1 0.86115900 0.86115900 0.39509200 1 O O21 1 0.12616600 0.60472700 0.86780900 1 O O22 1 0.86780900 0.60472700 0.12616600 1 O O23 1 0.60472700 0.86780900 0.12616600 1 O O24 1 0.60472700 0.12616600 0.86780900 1 O O25 1 0.86780900 0.12616600 0.60472700 1 O O26 1 0.12616600 0.86780900 0.60472700 1 O O27 1 0.33704900 0.33704900 0.55116300 1 O O28 1 0.55116300 0.33704900 0.33704900 1 O O29 1 0.33704900 0.55116300 0.33704900 1 O O30 1 0.52204000 0.30737700 0.52204000 1 O O31 1 0.30737700 0.52204000 0.52204000 1 O O32 1 0.52204000 0.52204000 0.30737700 1 " 571090,mp-571090,False,0.09469974277777649,0.08745218137930995,1997,"# generated using pymatgen data_ErMn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07630827 _cell_length_b 5.07630827 _cell_length_c 5.07630827 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErMn2 _chemical_formula_sum 'Er2 Mn4' _cell_volume 92.49728063 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.50000000 0.50000000 1 Er Er1 1 0.75000000 0.75000000 0.75000000 1 Mn Mn2 1 0.12500000 0.12500000 0.62500000 1 Mn Mn3 1 0.12500000 0.12500000 0.12500000 1 Mn Mn4 1 0.12500000 0.62500000 0.12500000 1 Mn Mn5 1 0.62500000 0.12500000 0.12500000 1 " 1195850,mp-1195850,False,0.17403430651162655,-1.4348252255813951,1997,"# generated using pymatgen data_Zn9(As3O14)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63273600 _cell_length_b 9.37426147 _cell_length_c 10.37372774 _cell_angle_alpha 71.45287715 _cell_angle_beta 78.42518868 _cell_angle_gamma 75.97804080 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn9(As3O14)2 _chemical_formula_sum 'Zn9 As6 O28' _cell_volume 587.90720701 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.50000000 1 Zn Zn1 1 0.56150500 0.84157500 0.72092800 1 Zn Zn2 1 0.43849500 0.15842500 0.27907200 1 Zn Zn3 1 0.95692500 0.24612000 0.66630900 1 Zn Zn4 1 0.04307500 0.75388000 0.33369100 1 Zn Zn5 1 0.20739700 0.37955100 0.97171100 1 Zn Zn6 1 0.79260300 0.62044900 0.02828900 1 Zn Zn7 1 0.52995300 0.49616900 0.70026700 1 Zn Zn8 1 0.47004700 0.50383100 0.29973300 1 As As9 1 0.74284500 0.27824800 0.98393400 1 As As10 1 0.25715500 0.72175200 0.01606600 1 As As11 1 0.97968200 0.60878700 0.69341100 1 As As12 1 0.02031800 0.39121300 0.30658900 1 As As13 1 0.50388900 0.20485200 0.57651000 1 As As14 1 0.49611100 0.79514800 0.42349000 1 O O15 1 0.00673100 0.75578600 0.54403400 1 O O16 1 0.99326900 0.24421400 0.45596600 1 O O17 1 0.52175700 0.38654000 0.90716700 1 O O18 1 0.47824300 0.61346000 0.09283300 1 O O19 1 0.67221700 0.15708400 0.13803600 1 O O20 1 0.32778300 0.84291600 0.86196400 1 O O21 1 0.48684100 0.27815000 0.40151300 1 O O22 1 0.51315900 0.72185000 0.59848700 1 O O23 1 0.62855800 0.31573800 0.62517200 1 O O24 1 0.37144200 0.68426200 0.37482800 1 O O25 1 0.90993500 0.17228700 0.88142800 1 O O26 1 0.09006500 0.82771300 0.11857200 1 O O27 1 0.88389200 0.40674600 0.99414600 1 O O28 1 0.11610800 0.59325400 0.00585400 1 O O29 1 0.66318600 0.02358000 0.59275100 1 O O30 1 0.33681400 0.97642000 0.40724900 1 O O31 1 0.80465000 0.69807500 0.80765000 1 O O32 1 0.19535000 0.30192500 0.19235000 1 O O33 1 0.21181900 0.51188400 0.75393800 1 O O34 1 0.78818100 0.48811600 0.24606200 1 O O35 1 0.27173700 0.18661400 0.67928000 1 O O36 1 0.72826300 0.81338600 0.32072000 1 O O37 1 0.86453900 0.47617300 0.66436700 1 O O38 1 0.13546100 0.52382700 0.33563300 1 O O39 1 0.99519300 0.98584300 0.31902500 1 O O40 1 0.00480700 0.01415700 0.68097500 1 O O41 1 0.22124900 0.17494800 0.93170400 1 O O42 1 0.77875100 0.82505200 0.06829600 1 " 571041,mp-571041,False,0.019649527499995934,-0.5882591697222223,1997,"# generated using pymatgen data_DyB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79650073 _cell_length_b 5.79650073 _cell_length_c 5.79650073 _cell_angle_alpha 141.59811092 _cell_angle_beta 141.59811092 _cell_angle_gamma 55.43464232 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyB2Rh2C _chemical_formula_sum 'Dy1 B2 Rh2 C1' _cell_volume 74.59434240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.64552300 0.64552300 0.00000000 1 B B2 1 0.35447700 0.35447700 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 567077,mp-567077,False,0.0,-0.5876885105555564,1997,"# generated using pymatgen data_SmB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81412069 _cell_length_b 5.81412069 _cell_length_c 5.81412069 _cell_angle_alpha 141.30195253 _cell_angle_beta 141.30195253 _cell_angle_gamma 55.88170115 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmB2Rh2C _chemical_formula_sum 'Sm1 B2 Rh2 C1' _cell_volume 76.24040471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.64575200 0.64575200 0.00000000 1 B B2 1 0.35424800 0.35424800 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 741,mp-741,False,0.13928398416667065,-3.8805271166666664,1997,"# generated using pymatgen data_HfO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.33359700 _cell_length_b 5.55639500 _cell_length_c 6.50499500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfO2 _chemical_formula_sum 'Hf4 O8' _cell_volume 120.49060236 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25000000 0.25131800 0.60787100 1 Hf Hf1 1 0.75000000 0.74868200 0.39212900 1 Hf Hf2 1 0.25000000 0.75131800 0.89212900 1 Hf Hf3 1 0.75000000 0.24868200 0.10787100 1 O O4 1 0.75000000 0.47920600 0.84145300 1 O O5 1 0.25000000 0.52079400 0.15854700 1 O O6 1 0.75000000 0.97920600 0.65854700 1 O O7 1 0.25000000 0.02079400 0.34145300 1 O O8 1 0.75000000 0.36050100 0.42340000 1 O O9 1 0.25000000 0.63949900 0.57660000 1 O O10 1 0.75000000 0.86050100 0.07660000 1 O O11 1 0.25000000 0.13949900 0.92340000 1 " 570971,mp-570971,False,0.0,-0.7459035888636375,1997,"# generated using pymatgen data_Sr3Ga3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00008000 _cell_length_b 7.27846058 _cell_length_c 8.76075508 _cell_angle_alpha 108.38610759 _cell_angle_beta 103.65948623 _cell_angle_gamma 95.44153997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Ga3N5 _chemical_formula_sum 'Sr6 Ga6 N10' _cell_volume 346.79640281 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66755000 0.86207500 0.87363800 1 Sr Sr1 1 0.33245000 0.13792500 0.12636200 1 Sr Sr2 1 0.18313200 0.58835500 0.39231300 1 Sr Sr3 1 0.65687400 0.65588500 0.20272700 1 Sr Sr4 1 0.34312600 0.34411500 0.79727300 1 Sr Sr5 1 0.81686800 0.41164500 0.60768700 1 Ga Ga6 1 0.70978100 0.95499000 0.56852600 1 Ga Ga7 1 0.29021900 0.04501000 0.43147400 1 Ga Ga8 1 0.09159600 0.68413400 0.02656300 1 Ga Ga9 1 0.87782700 0.12270500 0.28401600 1 Ga Ga10 1 0.90840400 0.31586600 0.97343700 1 Ga Ga11 1 0.12217300 0.87729500 0.71598400 1 N N12 1 0.61409100 0.05337100 0.38201000 1 N N13 1 0.74294100 0.22296600 0.10931000 1 N N14 1 0.04379700 0.89199200 0.22161100 1 N N15 1 0.16225500 0.28841100 0.47421000 1 N N16 1 0.95620300 0.10800800 0.77838900 1 N N17 1 0.25705900 0.77703400 0.89069000 1 N N18 1 0.38590900 0.94662900 0.61799000 1 N N19 1 0.76469900 0.52567800 0.90480100 1 N N20 1 0.23530100 0.47432200 0.09519900 1 N N21 1 0.83774500 0.71158900 0.52579000 1 " 1198415,mp-1198415,False,0.0,-0.7954606427417219,1997,"# generated using pymatgen data_Cs4(BSe)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.03133300 _cell_length_b 11.15319543 _cell_length_c 11.49253128 _cell_angle_alpha 92.83265979 _cell_angle_beta 102.96372568 _cell_angle_gamma 110.39391540 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4(BSe)9 _chemical_formula_sum 'Cs8 B18 Se18' _cell_volume 1278.90661408 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.64560000 0.00596100 0.37330500 1 Cs Cs1 1 0.35440000 0.99403900 0.62669500 1 Cs Cs2 1 0.61186800 0.36790900 0.13070200 1 Cs Cs3 1 0.38813200 0.63209100 0.86929800 1 Cs Cs4 1 0.75339500 0.62788700 0.47301000 1 Cs Cs5 1 0.24660500 0.37211300 0.52699000 1 Cs Cs6 1 0.82623800 0.38234700 0.74820100 1 Cs Cs7 1 0.17376200 0.61765300 0.25179900 1 B B8 1 0.12256000 0.13448700 0.08209100 1 B B9 1 0.87744000 0.86551300 0.91790900 1 B B10 1 0.11439000 0.97877400 0.11574000 1 B B11 1 0.88561000 0.02122600 0.88426000 1 B B12 1 0.15466200 0.03150800 0.98060700 1 B B13 1 0.84533800 0.96849200 0.01939300 1 B B14 1 0.05917800 0.12526200 0.92350600 1 B B15 1 0.94082200 0.87473800 0.07649400 1 B B16 1 0.95687800 0.12973700 0.02357600 1 B B17 1 0.04312200 0.87026300 0.97642400 1 B B18 1 0.99079100 0.03841000 0.14032200 1 B B19 1 0.00920900 0.96159000 0.85967800 1 B B20 1 0.34972300 0.17698400 0.29885000 1 B B21 1 0.65027700 0.82301600 0.70115000 1 B B22 1 0.32201200 0.22999700 0.85901400 1 B B23 1 0.67798800 0.77000300 0.14098600 1 B B24 1 0.92780900 0.24951900 0.25162600 1 B B25 1 0.07219100 0.75048100 0.74837400 1 Se Se26 1 0.27488300 0.28233400 0.19291900 1 Se Se27 1 0.72511700 0.71766600 0.80708100 1 Se Se28 1 0.26190300 0.98519400 0.25927200 1 Se Se29 1 0.73809700 0.01480600 0.74072800 1 Se Se30 1 0.33527300 0.08459300 0.94562800 1 Se Se31 1 0.66472700 0.91540700 0.05437200 1 Se Se32 1 0.15406000 0.26625200 0.83629200 1 Se Se33 1 0.84594000 0.73374800 0.16370800 1 Se Se34 1 0.91180300 0.27951500 0.07951900 1 Se Se35 1 0.08819700 0.72048500 0.92048100 1 Se Se36 1 0.97486700 0.10087200 0.30127500 1 Se Se37 1 0.02513300 0.89912800 0.69872500 1 Se Se38 1 0.50280200 0.25603500 0.43404800 1 Se Se39 1 0.49719800 0.74396500 0.56595200 1 Se Se40 1 0.46723600 0.33488800 0.79854500 1 Se Se41 1 0.53276400 0.66511200 0.20145500 1 Se Se42 1 0.90369600 0.36326300 0.36729100 1 Se Se43 1 0.09630400 0.63673700 0.63270900 1 " 707250,mp-707250,False,0.062498203571430544,-1.5275883383333335,1997,"# generated using pymatgen data_CaZn2(H5O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.97550300 _cell_length_b 6.21545700 _cell_length_c 6.92500379 _cell_angle_alpha 73.55683447 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZn2(H5O4)2 _chemical_formula_sum 'Ca2 Zn4 H20 O16' _cell_volume 411.80557817 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.25120000 0.46729100 0.18591800 1 Zn Zn3 1 0.75120000 0.53270900 0.31408200 1 Zn Zn4 1 0.74880000 0.53270900 0.81408200 1 Zn Zn5 1 0.24880000 0.46729100 0.68591800 1 H H6 1 0.46160200 0.57378500 0.75482000 1 H H7 1 0.96160200 0.42621500 0.74518000 1 H H8 1 0.53839800 0.42621500 0.24518000 1 H H9 1 0.03839800 0.57378500 0.25482000 1 H H10 1 0.56774400 0.33929400 0.02497800 1 H H11 1 0.06774400 0.66070600 0.47502200 1 H H12 1 0.43225600 0.66070600 0.97502200 1 H H13 1 0.93225600 0.33929400 0.52497800 1 H H14 1 0.40325400 0.81838100 0.17000800 1 H H15 1 0.90325400 0.18161900 0.32999200 1 H H16 1 0.59674600 0.18161900 0.82999200 1 H H17 1 0.09674600 0.81838100 0.67000800 1 H H18 1 0.28515300 0.17930800 0.02514600 1 H H19 1 0.78515300 0.82069200 0.47485400 1 H H20 1 0.71484700 0.82069200 0.97485400 1 H H21 1 0.21484700 0.17930800 0.52514600 1 H H22 1 0.28050000 0.91389200 0.26768700 1 H H23 1 0.78050000 0.08610800 0.23231300 1 H H24 1 0.71950000 0.08610800 0.73231300 1 H H25 1 0.21950000 0.91389200 0.76768700 1 O O26 1 0.21102900 0.28893100 0.98286100 1 O O27 1 0.71102900 0.71106900 0.51713900 1 O O28 1 0.78897100 0.71106900 0.01713900 1 O O29 1 0.28897100 0.28893100 0.48286100 1 O O30 1 0.57440500 0.37599100 0.87701400 1 O O31 1 0.07440500 0.62400900 0.62298600 1 O O32 1 0.42559500 0.62400900 0.12298600 1 O O33 1 0.92559500 0.37599100 0.37701400 1 O O34 1 0.38944400 0.68593700 0.69716400 1 O O35 1 0.88944400 0.31406300 0.80283600 1 O O36 1 0.61055600 0.31406300 0.30283600 1 O O37 1 0.11055600 0.68593700 0.19716400 1 O O38 1 0.37121000 0.96205700 0.22222500 1 O O39 1 0.87121000 0.03794300 0.27777500 1 O O40 1 0.62879000 0.03794300 0.77777500 1 O O41 1 0.12879000 0.96205700 0.72222500 1 " 727951,mp-727951,False,1.5985205205555562,1.0742880769444443,1997,"# generated using pymatgen data_VBr5N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90271700 _cell_length_b 10.40192700 _cell_length_c 13.59602100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VBr5N3 _chemical_formula_sum 'V4 Br20 N12' _cell_volume 976.21549496 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.64908000 0.25000000 0.58960400 1 V V1 1 0.85092000 0.25000000 0.08960400 1 V V2 1 0.35092000 0.75000000 0.41039600 1 V V3 1 0.14908000 0.75000000 0.91039600 1 Br Br4 1 0.68393800 0.48375100 0.60793300 1 Br Br5 1 0.81606200 0.01624900 0.10793300 1 Br Br6 1 0.31606200 0.98375100 0.39206700 1 Br Br7 1 0.18393800 0.51624900 0.89206700 1 Br Br8 1 0.31606200 0.51624900 0.39206700 1 Br Br9 1 0.18393800 0.98375100 0.89206700 1 Br Br10 1 0.68393800 0.01624900 0.60793300 1 Br Br11 1 0.81606200 0.48375100 0.10793300 1 Br Br12 1 0.96069700 0.25000000 0.50547500 1 Br Br13 1 0.53930300 0.25000000 0.00547500 1 Br Br14 1 0.03930300 0.75000000 0.49452500 1 Br Br15 1 0.46069700 0.75000000 0.99452500 1 Br Br16 1 0.90711800 0.25000000 0.76029700 1 Br Br17 1 0.59288200 0.25000000 0.26029700 1 Br Br18 1 0.09288200 0.75000000 0.23970300 1 Br Br19 1 0.40711800 0.75000000 0.73970300 1 Br Br20 1 0.42066900 0.25000000 0.72570800 1 Br Br21 1 0.07933100 0.25000000 0.22570800 1 Br Br22 1 0.57933100 0.75000000 0.27429200 1 Br Br23 1 0.92066900 0.75000000 0.77429200 1 N N24 1 0.15105300 0.50095100 0.64572700 1 N N25 1 0.34894700 0.99904900 0.14572700 1 N N26 1 0.84894700 0.00095100 0.35427300 1 N N27 1 0.65105300 0.49904900 0.85427300 1 N N28 1 0.84894700 0.49904900 0.35427300 1 N N29 1 0.65105300 0.00095100 0.85427300 1 N N30 1 0.15105300 0.99904900 0.64572700 1 N N31 1 0.34894700 0.50095100 0.14572700 1 N N32 1 0.51099900 0.25000000 0.49359300 1 N N33 1 0.98900100 0.25000000 0.99359300 1 N N34 1 0.48900100 0.75000000 0.50640700 1 N N35 1 0.01099900 0.75000000 0.00640700 1 " 554171,mp-554171,False,0.029151552692307625,-3.036330511666667,1997,"# generated using pymatgen data_Mg3(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61162986 _cell_length_b 9.09287231 _cell_length_c 9.41919682 _cell_angle_alpha 115.93422236 _cell_angle_beta 91.39466113 _cell_angle_gamma 114.41327019 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3(PO4)2 _chemical_formula_sum 'Mg12 P8 O32' _cell_volume 584.73309206 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.07788800 0.30184800 0.87406600 1 Mg Mg1 1 0.59351000 0.52255100 0.26262200 1 Mg Mg2 1 0.51573100 0.89147900 0.82218100 1 Mg Mg3 1 0.48426900 0.10852100 0.17781900 1 Mg Mg4 1 0.98281100 0.70688600 0.44387400 1 Mg Mg5 1 0.59863000 0.19278500 0.67431600 1 Mg Mg6 1 0.90315100 0.81865600 0.83911400 1 Mg Mg7 1 0.40137000 0.80721500 0.32568400 1 Mg Mg8 1 0.40649000 0.47744900 0.73737800 1 Mg Mg9 1 0.09684900 0.18134400 0.16088600 1 Mg Mg10 1 0.01718900 0.29311400 0.55612600 1 Mg Mg11 1 0.92211200 0.69815200 0.12593400 1 P P12 1 0.32870700 0.17899900 0.90696400 1 P P13 1 0.17828000 0.68956500 0.94742200 1 P P14 1 0.67129300 0.82100100 0.09303600 1 P P15 1 0.76413900 0.92836500 0.59893900 1 P P16 1 0.72971100 0.43348700 0.54945700 1 P P17 1 0.27028900 0.56651300 0.45054300 1 P P18 1 0.23586100 0.07163500 0.40106100 1 P P19 1 0.82172000 0.31043500 0.05257800 1 O O20 1 0.13195700 0.06001800 0.90425700 1 O O21 1 0.15714500 0.50233200 0.80064500 1 O O22 1 0.24635400 0.09573100 0.24733900 1 O O23 1 0.84285500 0.49766800 0.19935500 1 O O24 1 0.00269100 0.69916700 0.93038300 1 O O25 1 0.60029300 0.94398600 0.55282800 1 O O26 1 0.40949000 0.07294600 0.78316300 1 O O27 1 0.43370000 0.26775500 0.08369300 1 O O28 1 0.21176900 0.70834000 0.45703100 1 O O29 1 0.93383400 0.11075500 0.64457700 1 O O30 1 0.10659300 0.37284800 0.38958000 1 O O31 1 0.56630000 0.73224500 0.91630700 1 O O32 1 0.32440000 0.33072000 0.87305200 1 O O33 1 0.67146100 0.13975700 0.04724300 1 O O34 1 0.67560000 0.66928000 0.12694800 1 O O35 1 0.62049500 0.44547100 0.68045500 1 O O36 1 0.20473000 0.67894200 0.10516000 1 O O37 1 0.37728900 0.62901400 0.61868200 1 O O38 1 0.59051000 0.92705400 0.21683700 1 O O39 1 0.77182400 0.76369300 0.45714200 1 O O40 1 0.99730900 0.30083300 0.06961700 1 O O41 1 0.39970700 0.05601400 0.44717200 1 O O42 1 0.78823100 0.29166000 0.54296900 1 O O43 1 0.37950500 0.55452900 0.31954500 1 O O44 1 0.22817600 0.23630700 0.54285800 1 O O45 1 0.62271100 0.37098600 0.38131800 1 O O46 1 0.32853900 0.86024300 0.95275700 1 O O47 1 0.75364600 0.90426900 0.75266100 1 O O48 1 0.79527000 0.32105800 0.89484000 1 O O49 1 0.86804300 0.93998200 0.09574300 1 O O50 1 0.89340700 0.62715200 0.61042000 1 O O51 1 0.06616600 0.88924500 0.35542300 1 " 8585,mp-8585,False,0.0,-1.3856691668181818,1997,"# generated using pymatgen data_Pd(AuF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.15189100 _cell_length_b 5.51018900 _cell_length_c 7.74860461 _cell_angle_alpha 47.01616088 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd(AuF4)2 _chemical_formula_sum 'Pd2 Au4 F16' _cell_volume 348.32141370 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.50000000 0.50000000 0.50000000 1 Pd Pd1 1 0.00000000 0.50000000 0.00000000 1 Au Au2 1 0.68624000 0.22953500 0.02999000 1 Au Au3 1 0.18624000 0.77046500 0.47001000 1 Au Au4 1 0.81376000 0.22953500 0.52999000 1 Au Au5 1 0.31376000 0.77046500 0.97001000 1 F F6 1 0.46971800 0.97295400 0.80450400 1 F F7 1 0.96971800 0.02704600 0.69549600 1 F F8 1 0.53028200 0.02704600 0.19549600 1 F F9 1 0.03028200 0.97295400 0.30450400 1 F F10 1 0.90033900 0.53839200 0.22059100 1 F F11 1 0.40033900 0.46160800 0.27940900 1 F F12 1 0.84378400 0.42851100 0.86737200 1 F F13 1 0.34378400 0.57148900 0.63262800 1 F F14 1 0.15621600 0.57148900 0.13262800 1 F F15 1 0.65621600 0.42851100 0.36737200 1 F F16 1 0.27196800 0.05477800 0.17029600 1 F F17 1 0.77196800 0.94522200 0.32970400 1 F F18 1 0.72803200 0.94522200 0.82970400 1 F F19 1 0.22803200 0.05477800 0.67029600 1 F F20 1 0.59966100 0.53839200 0.72059100 1 F F21 1 0.09966100 0.46160800 0.77940900 1 " 9807,mp-9807,False,0.0,-2.5784867708,1997,"# generated using pymatgen data_KDy(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42229724 _cell_length_b 6.42229724 _cell_length_c 7.06981103 _cell_angle_alpha 76.63431012 _cell_angle_beta 76.63431012 _cell_angle_gamma 97.16810675 _symmetry_Int_Tables_number 1 _chemical_formula_structural KDy(CO3)2 _chemical_formula_sum 'K2 Dy2 C4 O12' _cell_volume 271.08188693 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.88060900 0.11939100 0.75000000 1 K K1 1 0.11939100 0.88060900 0.25000000 1 Dy Dy2 1 0.40757600 0.59242400 0.75000000 1 Dy Dy3 1 0.59242400 0.40757600 0.25000000 1 C C4 1 0.60334400 0.85612600 0.25120900 1 C C5 1 0.14387400 0.39665600 0.24879100 1 C C6 1 0.39665600 0.14387400 0.74879100 1 C C7 1 0.85612600 0.60334400 0.75120900 1 O O8 1 0.05627500 0.59209200 0.73406600 1 O O9 1 0.40790800 0.94372500 0.76593400 1 O O10 1 0.94372500 0.40790800 0.26593400 1 O O11 1 0.59209200 0.05627500 0.23406600 1 O O12 1 0.79227300 0.74255500 0.62301400 1 O O13 1 0.25744500 0.20772700 0.87698600 1 O O14 1 0.20772700 0.25744500 0.37698600 1 O O15 1 0.74255500 0.79227300 0.12301400 1 O O16 1 0.69982800 0.46591100 0.89889000 1 O O17 1 0.53408900 0.30017200 0.60111000 1 O O18 1 0.30017200 0.53408900 0.10111000 1 O O19 1 0.46591100 0.69982800 0.39889000 1 " 9806,mp-9806,False,0.0,-2.5560246238000004,1997,"# generated using pymatgen data_KGd(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49848283 _cell_length_b 6.49848283 _cell_length_c 7.12025637 _cell_angle_alpha 76.49698239 _cell_angle_beta 76.49698239 _cell_angle_gamma 97.43115542 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGd(CO3)2 _chemical_formula_sum 'K2 Gd2 C4 O12' _cell_volume 278.86962896 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.87803600 0.12196400 0.75000000 1 K K1 1 0.12196400 0.87803600 0.25000000 1 Gd Gd2 1 0.40479300 0.59520700 0.75000000 1 Gd Gd3 1 0.59520700 0.40479300 0.25000000 1 C C4 1 0.60728700 0.85591200 0.24649000 1 C C5 1 0.14408800 0.39271300 0.25351000 1 C C6 1 0.39271300 0.14408800 0.75351000 1 C C7 1 0.85591200 0.60728700 0.74649000 1 O O8 1 0.05438400 0.59556700 0.72566100 1 O O9 1 0.40443300 0.94561600 0.77433900 1 O O10 1 0.94561600 0.40443300 0.27433900 1 O O11 1 0.59556700 0.05438400 0.22566100 1 O O12 1 0.79273000 0.74743300 0.62172600 1 O O13 1 0.25256700 0.20727000 0.87827400 1 O O14 1 0.20727000 0.25256700 0.37827400 1 O O15 1 0.74743300 0.79273000 0.12172600 1 O O16 1 0.70265100 0.46949000 0.89450500 1 O O17 1 0.53051000 0.29734900 0.60549500 1 O O18 1 0.29734900 0.53051000 0.10549500 1 O O19 1 0.46949000 0.70265100 0.39450500 1 " 8583,mp-8583,False,0.0,-0.9541908033333335,1997,"# generated using pymatgen data_Ba(PRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97461852 _cell_length_b 6.97461852 _cell_length_c 6.97461852 _cell_angle_alpha 146.79380018 _cell_angle_beta 146.79380018 _cell_angle_gamma 47.66919201 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(PRh)2 _chemical_formula_sum 'Ba1 P2 Rh2' _cell_volume 101.35619556 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.64964500 0.64964500 0.00000000 1 P P2 1 0.35035500 0.35035500 0.00000000 1 Rh Rh3 1 0.75000000 0.25000000 0.50000000 1 Rh Rh4 1 0.25000000 0.75000000 0.50000000 1 " 8578,mp-8578,False,0.0,-0.6689025430000001,1997,"# generated using pymatgen data_Sc3InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55809800 _cell_length_b 4.55809800 _cell_length_c 4.55809800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3InC _chemical_formula_sum 'Sc3 In1 C1' _cell_volume 94.70021720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.00000000 0.50000000 1 Sc Sc1 1 0.00000000 0.50000000 0.50000000 1 Sc Sc2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " 723625,mp-723625,False,0.9308735630555613,-2.508418474166667,1997,"# generated using pymatgen data_HfNF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32600200 _cell_length_b 7.85526635 _cell_length_c 8.42990800 _cell_angle_alpha 105.25741907 _cell_angle_beta 98.15046647 _cell_angle_gamma 108.42632004 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNF4 _chemical_formula_sum 'Hf4 N4 F16' _cell_volume 371.65758251 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.74594900 0.20501700 0.11546500 1 Hf Hf1 1 0.25405100 0.79498300 0.88453500 1 Hf Hf2 1 0.72765100 0.70548100 0.14194100 1 Hf Hf3 1 0.27234900 0.29451900 0.85805900 1 N N4 1 0.21746000 0.37042900 0.35432100 1 N N5 1 0.78254000 0.62957100 0.64567900 1 N N6 1 0.21062000 0.87632200 0.38540300 1 N N7 1 0.78938000 0.12367800 0.61459700 1 F F8 1 0.84626000 0.00528600 0.19526700 1 F F9 1 0.15374000 0.99471400 0.80473300 1 F F10 1 0.01025100 0.22717500 0.98917100 1 F F11 1 0.98974900 0.77282500 0.01082900 1 F F12 1 0.87536000 0.50297300 0.15049400 1 F F13 1 0.12464000 0.49702700 0.84950600 1 F F14 1 0.42802400 0.76204000 0.10330700 1 F F15 1 0.57197600 0.23796000 0.89669300 1 F F16 1 0.40293700 0.07230300 0.09618200 1 F F17 1 0.59706300 0.92769700 0.90381800 1 F F18 1 0.44921800 0.45157800 0.11729400 1 F F19 1 0.55078200 0.54842200 0.88270600 1 F F20 1 0.75406400 0.30715500 0.34853000 1 F F21 1 0.24593600 0.69284500 0.65147000 1 F F22 1 0.74342500 0.76154500 0.37654700 1 F F23 1 0.25657500 0.23845500 0.62345300 1 " 8577,mp-8577,False,0.0,-0.6723389844999985,1997,"# generated using pymatgen data_Sc3GaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48320500 _cell_length_b 4.48320500 _cell_length_c 4.48320500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3GaC _chemical_formula_sum 'Sc3 Ga1 C1' _cell_volume 90.10850698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.00000000 0.50000000 1 Sc Sc1 1 0.00000000 0.50000000 0.50000000 1 Sc Sc2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " 3955,mp-3955,False,0.009207362222215743,-3.1115932366666663,1997,"# generated using pymatgen data_AlPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05495883 _cell_length_b 5.05495883 _cell_length_c 11.16436600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001085 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPO4 _chemical_formula_sum 'Al3 P3 O12' _cell_volume 247.05855396 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.47298600 0.00000000 0.66666700 1 Al Al1 1 0.00000000 0.47298600 0.33333300 1 Al Al2 1 0.52701400 0.52701400 0.00000000 1 P P3 1 0.47350300 0.00000000 0.16666700 1 P P4 1 0.00000000 0.47350300 0.83333300 1 P P5 1 0.52649700 0.52649700 0.50000000 1 O O6 1 0.17095500 0.75351500 0.22186700 1 O O7 1 0.24648500 0.41744000 0.88853300 1 O O8 1 0.58256000 0.82904500 0.55520000 1 O O9 1 0.41744000 0.24648500 0.11146700 1 O O10 1 0.82904500 0.58256000 0.44480000 1 O O11 1 0.75351500 0.17095500 0.77813300 1 O O12 1 0.71988100 0.13753200 0.26486500 1 O O13 1 0.86246800 0.58235000 0.93153200 1 O O14 1 0.41765000 0.28011900 0.59819900 1 O O15 1 0.58235000 0.86246800 0.06846800 1 O O16 1 0.28011900 0.41765000 0.40180100 1 O O17 1 0.13753200 0.71988100 0.73513500 1 " 18755,mp-18755,False,0.07415574150861914,-1.7773210457327595,1997,"# generated using pymatgen data_NdMnSbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25966500 _cell_length_b 4.25966500 _cell_length_c 9.72092000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMnSbO _chemical_formula_sum 'Nd2 Mn2 Sb2 O2' _cell_volume 176.38362343 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.88830200 1 Nd Nd1 1 0.50000000 0.00000000 0.11169800 1 Mn Mn2 1 0.00000000 0.00000000 0.50000000 1 Mn Mn3 1 0.50000000 0.50000000 0.50000000 1 Sb Sb4 1 0.50000000 0.00000000 0.69173000 1 Sb Sb5 1 0.00000000 0.50000000 0.30827000 1 O O6 1 0.50000000 0.50000000 0.00000000 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " 9765,mp-9765,False,0.0,-2.348663915909091,1997,"# generated using pymatgen data_Nd2Pt2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43892032 _cell_length_b 7.43892032 _cell_length_c 7.43892032 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Pt2O7 _chemical_formula_sum 'Nd4 Pt4 O14' _cell_volume 291.08157901 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.62500000 0.62500000 0.12500000 1 Nd Nd1 1 0.62500000 0.12500000 0.62500000 1 Nd Nd2 1 0.12500000 0.62500000 0.62500000 1 Nd Nd3 1 0.62500000 0.62500000 0.62500000 1 Pt Pt4 1 0.12500000 0.12500000 0.62500000 1 Pt Pt5 1 0.12500000 0.62500000 0.12500000 1 Pt Pt6 1 0.62500000 0.12500000 0.12500000 1 Pt Pt7 1 0.12500000 0.12500000 0.12500000 1 O O8 1 0.50000000 0.50000000 0.50000000 1 O O9 1 0.75000000 0.75000000 0.75000000 1 O O10 1 0.46052600 0.03947400 0.46052600 1 O O11 1 0.21052600 0.78947400 0.21052600 1 O O12 1 0.46052600 0.46052600 0.03947400 1 O O13 1 0.03947400 0.46052600 0.46052600 1 O O14 1 0.46052600 0.03947400 0.03947400 1 O O15 1 0.03947400 0.03947400 0.46052600 1 O O16 1 0.03947400 0.46052600 0.03947400 1 O O17 1 0.78947400 0.21052600 0.21052600 1 O O18 1 0.21052600 0.78947400 0.78947400 1 O O19 1 0.78947400 0.21052600 0.78947400 1 O O20 1 0.21052600 0.21052600 0.78947400 1 O O21 1 0.78947400 0.78947400 0.21052600 1 " 8573,mp-8573,False,0.04064044937500011,-3.7906772999999996,1997,"# generated using pymatgen data_BaTbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28030671 _cell_length_b 7.28030671 _cell_length_c 5.50927600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.54104199 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbF6 _chemical_formula_sum 'Ba2 Tb2 F12' _cell_volume 267.70486796 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.25000000 0.41977300 1 Ba Ba1 1 0.25000000 0.75000000 0.58022700 1 Tb Tb2 1 0.25000000 0.25000000 0.00000000 1 Tb Tb3 1 0.75000000 0.75000000 0.00000000 1 F F4 1 0.16048500 0.44432500 0.25550700 1 F F5 1 0.33951500 0.05567500 0.25550700 1 F F6 1 0.44432500 0.16048500 0.74449300 1 F F7 1 0.05567500 0.33951500 0.74449300 1 F F8 1 0.55636100 0.44363900 0.18461700 1 F F9 1 0.94363900 0.05636100 0.18461700 1 F F10 1 0.44363900 0.55636100 0.81538300 1 F F11 1 0.05636100 0.94363900 0.81538300 1 F F12 1 0.94432500 0.66048500 0.25550700 1 F F13 1 0.55567500 0.83951500 0.25550700 1 F F14 1 0.66048500 0.94432500 0.74449300 1 F F15 1 0.83951500 0.55567500 0.74449300 1 " 8570,mp-8570,False,0.0,-2.149956479322917,1997,"# generated using pymatgen data_Ba3Zr2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17091000 _cell_length_b 7.17091000 _cell_length_c 25.54761900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Zr2S7 _chemical_formula_sum 'Ba12 Zr8 S28' _cell_volume 1313.70839266 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25479100 0.74520900 0.50000000 1 Ba Ba1 1 0.75479100 0.75479100 0.00000000 1 Ba Ba2 1 0.24520900 0.24520900 0.00000000 1 Ba Ba3 1 0.74520900 0.25479100 0.50000000 1 Ba Ba4 1 0.76531800 0.23468200 0.68111500 1 Ba Ba5 1 0.23468200 0.76531800 0.68111500 1 Ba Ba6 1 0.23468200 0.76531800 0.31888500 1 Ba Ba7 1 0.73468200 0.73468200 0.18111500 1 Ba Ba8 1 0.26531800 0.26531800 0.18111500 1 Ba Ba9 1 0.73468200 0.73468200 0.81888500 1 Ba Ba10 1 0.26531800 0.26531800 0.81888500 1 Ba Ba11 1 0.76531800 0.23468200 0.31888500 1 Zr Zr12 1 0.74906800 0.74906800 0.59989700 1 Zr Zr13 1 0.25093200 0.25093200 0.59989700 1 Zr Zr14 1 0.74906800 0.74906800 0.40010300 1 Zr Zr15 1 0.24906800 0.75093200 0.09989700 1 Zr Zr16 1 0.75093200 0.24906800 0.09989700 1 Zr Zr17 1 0.75093200 0.24906800 0.90010300 1 Zr Zr18 1 0.24906800 0.75093200 0.90010300 1 Zr Zr19 1 0.25093200 0.25093200 0.40010300 1 S S20 1 0.00000000 0.50000000 0.40426700 1 S S21 1 0.00000000 0.50000000 0.90426700 1 S S22 1 0.50000000 0.00000000 0.09573300 1 S S23 1 0.50000000 0.00000000 0.59573300 1 S S24 1 0.00000000 0.50000000 0.59573300 1 S S25 1 0.00000000 0.50000000 0.09573300 1 S S26 1 0.50000000 0.00000000 0.90426700 1 S S27 1 0.50000000 0.00000000 0.40426700 1 S S28 1 0.50000000 0.50000000 0.61271400 1 S S29 1 0.00000000 0.00000000 0.11271400 1 S S30 1 0.00000000 0.00000000 0.88728600 1 S S31 1 0.50000000 0.50000000 0.38728600 1 S S32 1 0.78600200 0.78600200 0.69791500 1 S S33 1 0.21399800 0.21399800 0.69791500 1 S S34 1 0.78600200 0.78600200 0.30208500 1 S S35 1 0.28600200 0.71399800 0.19791500 1 S S36 1 0.71399800 0.28600200 0.19791500 1 S S37 1 0.71399800 0.28600200 0.80208500 1 S S38 1 0.28600200 0.71399800 0.80208500 1 S S39 1 0.21399800 0.21399800 0.30208500 1 S S40 1 0.00000000 0.00000000 0.41817500 1 S S41 1 0.50000000 0.50000000 0.91817500 1 S S42 1 0.50000000 0.50000000 0.08182500 1 S S43 1 0.00000000 0.00000000 0.58182500 1 S S44 1 0.29398300 0.29398300 0.50000000 1 S S45 1 0.20601700 0.79398300 0.00000000 1 S S46 1 0.79398300 0.20601700 0.00000000 1 S S47 1 0.70601700 0.70601700 0.50000000 1 " 567414,mp-567414,False,0.0,-1.1068352056250004,1997,"# generated using pymatgen data_BiAuCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69230900 _cell_length_b 10.17242389 _cell_length_c 14.34466948 _cell_angle_alpha 103.90729006 _cell_angle_beta 96.28568062 _cell_angle_gamma 111.83069843 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiAuCl6 _chemical_formula_sum 'Bi4 Au4 Cl24' _cell_volume 986.48325260 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.59603000 0.93054100 0.62067100 1 Bi Bi1 1 0.03202100 0.68490500 0.12837400 1 Bi Bi2 1 0.40397000 0.06945900 0.37932900 1 Bi Bi3 1 0.96797900 0.31509500 0.87162600 1 Au Au4 1 0.29414800 0.63111500 0.76596300 1 Au Au5 1 0.50000000 0.50000000 0.50000000 1 Au Au6 1 0.70585200 0.36888500 0.23403700 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 Cl Cl8 1 0.77598800 0.09478300 0.96682800 1 Cl Cl9 1 0.72839100 0.15821300 0.25741100 1 Cl Cl10 1 0.27160900 0.84178700 0.74258900 1 Cl Cl11 1 0.76850600 0.80002300 0.03012800 1 Cl Cl12 1 0.61314600 0.18858400 0.74144000 1 Cl Cl13 1 0.31372600 0.41675800 0.78678400 1 Cl Cl14 1 0.68627400 0.58324200 0.21321600 1 Cl Cl15 1 0.29685500 0.62048300 0.49727500 1 Cl Cl16 1 0.23149400 0.19997700 0.96987200 1 Cl Cl17 1 0.75862900 0.72381400 0.52172600 1 Cl Cl18 1 0.22401200 0.90521700 0.03317200 1 Cl Cl19 1 0.73378500 0.04947300 0.48631100 1 Cl Cl20 1 0.60911200 0.72395300 0.74968300 1 Cl Cl21 1 0.95668400 0.05508800 0.72518900 1 Cl Cl22 1 0.24137100 0.27618600 0.47827400 1 Cl Cl23 1 0.38685400 0.81141600 0.25856000 1 Cl Cl24 1 0.97645100 0.53806000 0.78177200 1 Cl Cl25 1 0.75698900 0.43420100 0.97484600 1 Cl Cl26 1 0.24301100 0.56579900 0.02515400 1 Cl Cl27 1 0.02354900 0.46194000 0.21822800 1 Cl Cl28 1 0.39088800 0.27604700 0.25031700 1 Cl Cl29 1 0.26621500 0.95052700 0.51368900 1 Cl Cl30 1 0.70314500 0.37951700 0.50272500 1 Cl Cl31 1 0.04331600 0.94491200 0.27481100 1 " 16864,mp-16864,False,0.0,-2.3688600585416673,1997,"# generated using pymatgen data_RbV3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71696600 _cell_length_b 5.13471900 _cell_length_c 8.20028132 _cell_angle_alpha 81.05522804 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbV3O8 _chemical_formula_sum 'Rb2 V6 O16' _cell_volume 362.57412597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.04930700 0.05582800 1 Rb Rb1 1 0.75000000 0.95069300 0.94417200 1 V V2 1 0.55688000 0.44594700 0.32449900 1 V V3 1 0.05688000 0.55405300 0.67550100 1 V V4 1 0.44312000 0.55405300 0.67550100 1 V V5 1 0.94312000 0.44594700 0.32449900 1 V V6 1 0.25000000 0.07799600 0.56709100 1 V V7 1 0.75000000 0.92200400 0.43290900 1 O O8 1 0.60358800 0.12193400 0.28765000 1 O O9 1 0.10358800 0.87806600 0.71235000 1 O O10 1 0.39641200 0.87806600 0.71235000 1 O O11 1 0.89641200 0.12193400 0.28765000 1 O O12 1 0.55535600 0.42239600 0.82565100 1 O O13 1 0.05535600 0.57760400 0.17434900 1 O O14 1 0.44464400 0.57760400 0.17434900 1 O O15 1 0.94464400 0.42239600 0.82565100 1 O O16 1 0.75000000 0.08720400 0.58687200 1 O O17 1 0.25000000 0.91279600 0.41312800 1 O O18 1 0.75000000 0.58954200 0.25617800 1 O O19 1 0.25000000 0.41045800 0.74382200 1 O O20 1 0.91055200 0.67391700 0.49671100 1 O O21 1 0.41055200 0.32608300 0.50328900 1 O O22 1 0.08944800 0.32608300 0.50328900 1 O O23 1 0.58944800 0.67391700 0.49671100 1 " 3926,mp-3926,False,0.03147708708333408,-0.4443974782440477,1997,"# generated using pymatgen data_NbAg7S6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45306800 _cell_length_b 7.73605100 _cell_length_c 13.35381871 _cell_angle_alpha 55.23089818 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAg7S6 _chemical_formula_sum 'Nb2 Ag14 S12' _cell_volume 632.47686615 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.24418800 0.99334900 0.50336800 1 Nb Nb1 1 0.75581200 0.99334900 0.00336800 1 Ag Ag2 1 0.87936200 0.89422700 0.41008100 1 Ag Ag3 1 0.12063800 0.89422700 0.91008100 1 Ag Ag4 1 0.95709000 0.51954200 0.15133100 1 Ag Ag5 1 0.04291000 0.51954200 0.65133100 1 Ag Ag6 1 0.60075400 0.08461400 0.19481300 1 Ag Ag7 1 0.39924600 0.08461400 0.69481300 1 Ag Ag8 1 0.78346200 0.68888600 0.28172900 1 Ag Ag9 1 0.21653800 0.68888600 0.78172900 1 Ag Ag10 1 0.68057900 0.30233000 0.73272700 1 Ag Ag11 1 0.31942100 0.30233000 0.23272700 1 Ag Ag12 1 0.48677700 0.69226900 0.99008800 1 Ag Ag13 1 0.51322300 0.69226900 0.49008800 1 Ag Ag14 1 0.58500600 0.28114800 0.45458400 1 Ag Ag15 1 0.41499400 0.28114800 0.95458400 1 S S16 1 0.21450600 0.48929800 0.01281100 1 S S17 1 0.78549400 0.48929800 0.51281100 1 S S18 1 0.26765700 0.25174800 0.78406300 1 S S19 1 0.73234300 0.25174800 0.28406300 1 S S20 1 0.49840100 0.85119100 0.63197900 1 S S21 1 0.50159900 0.85119100 0.13197900 1 S S22 1 0.97737900 0.88092400 0.61449800 1 S S23 1 0.02262100 0.88092400 0.11449800 1 S S24 1 0.24514700 0.89221300 0.36735800 1 S S25 1 0.75485300 0.89221300 0.86735800 1 S S26 1 0.24235300 0.35526100 0.39856800 1 S S27 1 0.75764700 0.35526100 0.89856800 1 " 542883,mp-542883,False,0.028299436153844226,-1.273057123205128,1997,"# generated using pymatgen data_SrYbSi4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08390587 _cell_length_b 6.08390587 _cell_length_c 9.86528200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999859 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYbSi4N7 _chemical_formula_sum 'Sr2 Yb2 Si8 N14' _cell_volume 316.23148980 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33333300 0.66666700 0.36908900 1 Sr Sr1 1 0.66666700 0.33333300 0.86908900 1 Yb Yb2 1 0.66666700 0.33333300 0.23487900 1 Yb Yb3 1 0.33333300 0.66666700 0.73487900 1 Si Si4 1 0.00000000 0.00000000 0.31295500 1 Si Si5 1 0.00000000 0.00000000 0.81295500 1 Si Si6 1 0.17418100 0.34836100 0.04715200 1 Si Si7 1 0.82581900 0.17418100 0.54715200 1 Si Si8 1 0.34836100 0.17418100 0.54715200 1 Si Si9 1 0.65163900 0.82581900 0.04715200 1 Si Si10 1 0.17418100 0.82581900 0.04715200 1 Si Si11 1 0.82581900 0.65163900 0.54715200 1 N N12 1 0.00000000 0.00000000 0.12446900 1 N N13 1 0.00000000 0.00000000 0.62446900 1 N N14 1 0.02337300 0.51168700 0.09527900 1 N N15 1 0.51168700 0.02337300 0.59527900 1 N N16 1 0.51168700 0.48831300 0.59527900 1 N N17 1 0.48831300 0.51168700 0.09527900 1 N N18 1 0.48831300 0.97662700 0.09527900 1 N N19 1 0.97662700 0.48831300 0.59527900 1 N N20 1 0.84919900 0.69839800 0.37467200 1 N N21 1 0.15080100 0.84919900 0.87467200 1 N N22 1 0.69839800 0.84919900 0.87467200 1 N N23 1 0.30160200 0.15080100 0.37467200 1 N N24 1 0.84919900 0.15080100 0.37467200 1 N N25 1 0.15080100 0.30160200 0.87467200 1 " 557704,mp-557704,False,0.004367245666672126,-0.9852619760000001,1997,"# generated using pymatgen data_TlNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.58512152 _cell_length_b 10.58512152 _cell_length_c 7.59971900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999700 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNO3 _chemical_formula_sum 'Tl9 N9 O27' _cell_volume 737.42842804 _cell_formula_units_Z 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.11424400 0.21703500 0.98370600 1 Tl Tl1 1 0.44502600 0.22213100 0.28259700 1 Tl Tl2 1 0.42938000 0.88397800 0.95214600 1 Tl Tl3 1 0.45459800 0.57062000 0.61881300 1 Tl Tl4 1 0.77786900 0.22289500 0.61593000 1 Tl Tl5 1 0.78296500 0.89720800 0.31703900 1 Tl Tl6 1 0.77710500 0.55497400 0.94926400 1 Tl Tl7 1 0.11602200 0.54540200 0.28548000 1 Tl Tl8 1 0.10279200 0.88575600 0.65037300 1 N N9 1 0.79724100 0.54017800 0.44026700 1 N N10 1 0.45982200 0.25706400 0.77360100 1 N N11 1 0.74293600 0.20275900 0.10693400 1 N N12 1 0.79410300 0.88920000 0.83788200 1 N N13 1 0.09509700 0.20589700 0.50454900 1 N N14 1 0.43380900 0.56164500 0.09701700 1 N N15 1 0.43835500 0.87216400 0.43035000 1 N N16 1 0.11080000 0.90490300 0.17121500 1 N N17 1 0.12783600 0.56619100 0.76368300 1 O O18 1 0.22894000 0.25788800 0.53635800 1 O O19 1 0.34791500 0.90945000 0.37906400 1 O O20 1 0.06824500 0.58892600 0.89429500 1 O O21 1 0.05060600 0.24803000 0.37463900 1 O O22 1 0.52068100 0.93175500 0.56096200 1 O O23 1 0.42544000 0.31104000 0.90237800 1 O O24 1 0.44626500 0.77085400 0.34727000 1 O O25 1 0.65561800 0.21749700 0.00343500 1 O O26 1 0.72551800 0.60341800 0.41335300 1 O O27 1 0.68896000 0.11440000 0.23571100 1 O O28 1 0.56187900 0.34438200 0.67010100 1 O O29 1 0.10688400 0.99999300 0.27226000 1 O O30 1 0.00000700 0.10689100 0.60559300 1 O O31 1 0.56153500 0.65208500 0.04573000 1 O O32 1 0.19742400 0.94939400 0.04130600 1 O O33 1 0.78250300 0.43812100 0.33676800 1 O O34 1 0.02894800 0.77106000 0.20302400 1 O O35 1 0.39658200 0.12209900 0.74668600 1 O O36 1 0.75197000 0.80257600 0.70797200 1 O O37 1 0.74211200 0.97105200 0.86969100 1 O O38 1 0.09055000 0.43846500 0.71239700 1 O O39 1 0.22914600 0.67541100 0.68060400 1 O O40 1 0.89310900 0.89311600 0.93892700 1 O O41 1 0.88560000 0.57456000 0.56904500 1 O O42 1 0.41107400 0.47931900 0.22762800 1 O O43 1 0.87790100 0.27448200 0.08001900 1 O O44 1 0.32458900 0.55373500 0.01393700 1 " 726272,mp-726272,False,0.06595074447368532,-2.267386181470055,1997,"# generated using pymatgen data_CsZn3(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26929900 _cell_length_b 8.20269300 _cell_length_c 15.15506962 _cell_angle_alpha 95.32269094 _cell_angle_beta 89.97618578 _cell_angle_gamma 108.19427626 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsZn3(PO4)3 _chemical_formula_sum 'Cs2 Zn6 P6 O24' _cell_volume 619.32372402 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.79014600 0.09360700 0.74537300 1 Cs Cs1 1 0.20985400 0.90639300 0.25462700 1 Zn Zn2 1 0.51212900 0.58026800 0.86179100 1 Zn Zn3 1 0.48787100 0.41973200 0.13820900 1 Zn Zn4 1 0.13377700 0.83317400 0.57350700 1 Zn Zn5 1 0.86622300 0.16682600 0.42649300 1 Zn Zn6 1 0.12544000 0.82167900 0.95147000 1 Zn Zn7 1 0.87456000 0.17832100 0.04853000 1 P P8 1 0.36769700 0.22018800 0.93892000 1 P P9 1 0.63230300 0.77981200 0.06108000 1 P P10 1 0.05919900 0.65746600 0.75353300 1 P P11 1 0.94080100 0.34253400 0.24646700 1 P P12 1 0.39027400 0.24057800 0.54218600 1 P P13 1 0.60972600 0.75942200 0.45781400 1 O O14 1 0.37127000 0.33579400 0.86382700 1 O O15 1 0.62873000 0.66420600 0.13617300 1 O O16 1 0.73179200 0.70420600 0.97156500 1 O O17 1 0.26820800 0.29579400 0.02843500 1 O O18 1 0.22704000 0.68908500 0.84409600 1 O O19 1 0.77296000 0.31091500 0.15590400 1 O O20 1 0.78159900 0.67497200 0.77532300 1 O O21 1 0.21840100 0.32502800 0.22467700 1 O O22 1 0.75011700 0.74885200 0.54576900 1 O O23 1 0.24988300 0.25114800 0.45423100 1 O O24 1 0.32928800 0.77533800 0.47438200 1 O O25 1 0.67071200 0.22466200 0.52561800 1 O O26 1 0.21975600 0.08876900 0.59149600 1 O O27 1 0.78024400 0.91123100 0.40850400 1 O O28 1 0.20994100 0.79800300 0.69476100 1 O O29 1 0.79005900 0.20199700 0.30523900 1 O O30 1 0.35221200 0.79501800 0.04547600 1 O O31 1 0.64778800 0.20498200 0.95452400 1 O O32 1 0.15504200 0.04428500 0.91057200 1 O O33 1 0.84495800 0.95571500 0.08942800 1 O O34 1 0.01683500 0.47425500 0.71015700 1 O O35 1 0.98316500 0.52574500 0.28984300 1 O O36 1 0.42885600 0.41099600 0.60251500 1 O O37 1 0.57114400 0.58900400 0.39748500 1 " 3922,mp-3922,False,0.0,-0.4417737657291667,1997,"# generated using pymatgen data_AgSbS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88907020 _cell_length_b 6.88907020 _cell_length_c 13.27130029 _cell_angle_alpha 81.61729739 _cell_angle_beta 81.61729739 _cell_angle_gamma 39.55060323 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSbS2 _chemical_formula_sum 'Ag4 Sb4 S8' _cell_volume 396.21866615 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.00000000 1 Ag Ag1 1 0.99788700 0.00211300 0.75000000 1 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Ag Ag3 1 0.00211300 0.99788700 0.25000000 1 Sb Sb4 1 0.77318200 0.71900300 0.62614600 1 Sb Sb5 1 0.28099700 0.22681800 0.87385400 1 Sb Sb6 1 0.22681800 0.28099700 0.37385400 1 Sb Sb7 1 0.71900300 0.77318200 0.12614600 1 S S8 1 0.08382000 0.69717300 0.91489200 1 S S9 1 0.30282700 0.91618000 0.58510800 1 S S10 1 0.91618000 0.30282700 0.08510800 1 S S11 1 0.69717300 0.08382000 0.41489200 1 S S12 1 0.20276300 0.50804900 0.19794600 1 S S13 1 0.50804900 0.20276300 0.69794600 1 S S14 1 0.79723700 0.49195100 0.80205400 1 S S15 1 0.49195100 0.79723700 0.30205400 1 " 28713,mp-28713,False,0.0,-1.7474001864559388,1997,"# generated using pymatgen data_Na2Te2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.21044102 _cell_length_b 12.21044102 _cell_length_c 9.97121012 _cell_angle_alpha 77.41619008 _cell_angle_beta 77.41619008 _cell_angle_gamma 23.51557113 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Te2O5 _chemical_formula_sum 'Na8 Te8 O20' _cell_volume 578.29905990 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.83897300 0.81858500 0.20564700 1 Na Na1 1 0.18141500 0.16102700 0.29435300 1 Na Na2 1 0.16102700 0.18141500 0.79435300 1 Na Na3 1 0.81858500 0.83897300 0.70564700 1 Na Na4 1 0.93637400 0.96048700 0.41182300 1 Na Na5 1 0.03951300 0.06362600 0.08817700 1 Na Na6 1 0.06362600 0.03951300 0.58817700 1 Na Na7 1 0.96048700 0.93637400 0.91182300 1 Te Te8 1 0.45190800 0.42982900 0.18046000 1 Te Te9 1 0.57017100 0.54809200 0.31954000 1 Te Te10 1 0.54809200 0.57017100 0.81954000 1 Te Te11 1 0.42982900 0.45190800 0.68046000 1 Te Te12 1 0.40614300 0.21539600 0.45273400 1 Te Te13 1 0.78460400 0.59385700 0.04726600 1 Te Te14 1 0.59385700 0.78460400 0.54726600 1 Te Te15 1 0.21539600 0.40614300 0.95273400 1 O O16 1 0.50539800 0.00188300 0.36575300 1 O O17 1 0.99811700 0.49460200 0.13424700 1 O O18 1 0.49460200 0.99811700 0.63424700 1 O O19 1 0.00188300 0.50539800 0.86575300 1 O O20 1 0.36228100 0.34749700 0.25004600 1 O O21 1 0.65250300 0.63771900 0.24995400 1 O O22 1 0.63771900 0.65250300 0.74995400 1 O O23 1 0.34749700 0.36228100 0.75004600 1 O O24 1 0.43291900 0.47746500 0.36196900 1 O O25 1 0.52253500 0.56708100 0.13803100 1 O O26 1 0.56708100 0.52253500 0.63803100 1 O O27 1 0.47746500 0.43291900 0.86196900 1 O O28 1 0.83289800 0.06279600 0.15503700 1 O O29 1 0.93720400 0.16710200 0.34496300 1 O O30 1 0.16710200 0.93720400 0.84496300 1 O O31 1 0.06279600 0.83289800 0.65503700 1 O O32 1 0.94414200 0.75982800 0.96341500 1 O O33 1 0.24017200 0.05585800 0.53658500 1 O O34 1 0.05585800 0.24017200 0.03658500 1 O O35 1 0.75982800 0.94414200 0.46341500 1 " 1192496,mp-1192496,False,0.11923736142857067,-1.358867078928571,1997,"# generated using pymatgen data_H3CO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58722600 _cell_length_b 6.69355100 _cell_length_c 7.23310200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3CO2F _chemical_formula_sum 'H12 C4 O8 F4' _cell_volume 318.92145006 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.75000000 0.11863000 0.63897000 1 H H1 1 0.75000000 0.61863000 0.86103000 1 H H2 1 0.25000000 0.88137000 0.36103000 1 H H3 1 0.25000000 0.38137000 0.13897000 1 H H4 1 0.75000000 0.39489000 0.17697300 1 H H5 1 0.75000000 0.89489000 0.32302700 1 H H6 1 0.25000000 0.60511000 0.82302700 1 H H7 1 0.25000000 0.10511000 0.67697300 1 H H8 1 0.75000000 0.10872600 0.95019500 1 H H9 1 0.75000000 0.60872600 0.54980500 1 H H10 1 0.25000000 0.89127400 0.04980500 1 H H11 1 0.25000000 0.39127400 0.45019500 1 C C12 1 0.75000000 0.25390700 0.87771600 1 C C13 1 0.75000000 0.75390700 0.62228400 1 C C14 1 0.25000000 0.74609300 0.12228400 1 C C15 1 0.25000000 0.24609300 0.37771600 1 O O16 1 0.75000000 0.41368900 0.96723500 1 O O17 1 0.75000000 0.91368900 0.53276500 1 O O18 1 0.25000000 0.58631100 0.03276500 1 O O19 1 0.25000000 0.08631100 0.46723500 1 O O20 1 0.75000000 0.25813200 0.69853200 1 O O21 1 0.75000000 0.75813200 0.80146800 1 O O22 1 0.25000000 0.74186800 0.30146800 1 O O23 1 0.25000000 0.24186800 0.19853200 1 F F24 1 0.75000000 0.39097200 0.31330400 1 F F25 1 0.75000000 0.89097200 0.18669600 1 F F26 1 0.25000000 0.60902800 0.68669600 1 F F27 1 0.25000000 0.10902800 0.81330400 1 " 726132,mp-726132,False,1.2828141787499998,-0.10920647249999949,1997,"# generated using pymatgen data_TaN2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.54070225 _cell_length_b 10.54070225 _cell_length_c 10.54070225 _cell_angle_alpha 140.02971360 _cell_angle_beta 140.02971360 _cell_angle_gamma 57.80818553 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaN2Cl5 _chemical_formula_sum 'Ta2 N4 Cl10' _cell_volume 479.04286212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.88401700 0.88401700 0.00000000 1 Ta Ta1 1 0.11598300 0.11598300 0.00000000 1 N N2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.75000000 0.25000000 0.50000000 1 N N4 1 0.25000000 0.75000000 0.50000000 1 N N5 1 0.50000000 0.50000000 0.00000000 1 Cl Cl6 1 0.12749500 0.12749500 0.45914700 1 Cl Cl7 1 0.66834700 0.66834700 0.54085300 1 Cl Cl8 1 0.12749500 0.66834700 0.00000000 1 Cl Cl9 1 0.66834700 0.12749500 0.00000000 1 Cl Cl10 1 0.87250500 0.87250500 0.54085300 1 Cl Cl11 1 0.33165300 0.33165300 0.45914700 1 Cl Cl12 1 0.87250500 0.33165300 0.00000000 1 Cl Cl13 1 0.33165300 0.87250500 0.00000000 1 Cl Cl14 1 0.75825700 0.75825700 0.00000000 1 Cl Cl15 1 0.24174300 0.24174300 0.00000000 1 " 510225,mp-510225,False,0.0,-2.655373019795258,1997,"# generated using pymatgen data_HoMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78387500 _cell_length_b 7.32371700 _cell_length_c 8.55310900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoMn2O5 _chemical_formula_sum 'Ho4 Mn8 O20' _cell_volume 362.30510989 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.13789600 0.17054900 1 Ho Ho1 1 0.00000000 0.86210400 0.82945100 1 Ho Ho2 1 0.00000000 0.63789600 0.32945100 1 Ho Ho3 1 0.00000000 0.36210400 0.67054900 1 Mn Mn4 1 0.25335700 0.00000000 0.50000000 1 Mn Mn5 1 0.74664300 0.50000000 0.00000000 1 Mn Mn6 1 0.74664300 0.00000000 0.50000000 1 Mn Mn7 1 0.25335700 0.50000000 0.00000000 1 Mn Mn8 1 0.50000000 0.41194900 0.34854800 1 Mn Mn9 1 0.50000000 0.58805100 0.65145200 1 Mn Mn10 1 0.50000000 0.91194900 0.15145200 1 Mn Mn11 1 0.50000000 0.08805100 0.84854800 1 O O12 1 0.26908000 0.00000000 0.00000000 1 O O13 1 0.73092000 0.50000000 0.50000000 1 O O14 1 0.73092000 0.00000000 0.00000000 1 O O15 1 0.26908000 0.50000000 0.50000000 1 O O16 1 0.00000000 0.16463600 0.44250100 1 O O17 1 0.00000000 0.83536400 0.55749900 1 O O18 1 0.00000000 0.66463600 0.05749900 1 O O19 1 0.00000000 0.33536400 0.94250100 1 O O20 1 0.50000000 0.15164700 0.43122000 1 O O21 1 0.50000000 0.84835300 0.56878000 1 O O22 1 0.50000000 0.65164700 0.06878000 1 O O23 1 0.50000000 0.34835300 0.93122000 1 O O24 1 0.23937700 0.39332300 0.20727700 1 O O25 1 0.23937700 0.60667700 0.79272300 1 O O26 1 0.76062300 0.89332300 0.29272300 1 O O27 1 0.76062300 0.10667700 0.70727700 1 O O28 1 0.76062300 0.60667700 0.79272300 1 O O29 1 0.76062300 0.39332300 0.20727700 1 O O30 1 0.23937700 0.10667700 0.70727700 1 O O31 1 0.23937700 0.89332300 0.29272300 1 " 8579,mp-8579,False,1.0614999998992403e-06,-1.0682536759166663,1997,"# generated using pymatgen data_Ba(AgS)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42511971 _cell_length_b 4.42511971 _cell_length_c 7.28096500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999567 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(AgS)2 _chemical_formula_sum 'Ba1 Ag2 S2' _cell_volume 123.47232949 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 0.66666700 0.33333300 0.37471500 1 Ag Ag2 1 0.33333300 0.66666700 0.62528500 1 S S3 1 0.66666700 0.33333300 0.74355900 1 S S4 1 0.33333300 0.66666700 0.25644100 1 " 571162,mp-571162,False,0.0,-0.8962971588888888,1997,"# generated using pymatgen data_Ca3(GaN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80863356 _cell_length_b 6.80863356 _cell_length_c 5.60355122 _cell_angle_alpha 89.12647500 _cell_angle_beta 89.12647500 _cell_angle_gamma 76.17086993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3(GaN2)2 _chemical_formula_sum 'Ca6 Ga4 N8' _cell_volume 252.18937109 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.01913000 0.74835900 0.54250800 1 Ca Ca1 1 0.74835900 0.01913000 0.04250800 1 Ca Ca2 1 0.39953600 0.60046400 0.25000000 1 Ca Ca3 1 0.98087000 0.25164100 0.45749200 1 Ca Ca4 1 0.60046400 0.39953600 0.75000000 1 Ca Ca5 1 0.25164100 0.98087000 0.95749200 1 Ga Ga6 1 0.17783800 0.41631100 0.90546300 1 Ga Ga7 1 0.41631100 0.17783800 0.40546300 1 Ga Ga8 1 0.58368900 0.82216200 0.59453700 1 Ga Ga9 1 0.82216200 0.58368900 0.09453700 1 N N10 1 0.73913200 0.57542900 0.43256400 1 N N11 1 0.70810900 0.05726700 0.52022400 1 N N12 1 0.57542900 0.73913200 0.93256400 1 N N13 1 0.26086800 0.42457100 0.56743600 1 N N14 1 0.94273300 0.29189100 0.97977600 1 N N15 1 0.42457100 0.26086800 0.06743600 1 N N16 1 0.05726700 0.70810900 0.02022400 1 N N17 1 0.29189100 0.94273300 0.47977500 1 " 9775,mp-9775,False,0.0,-0.8698739394061303,1997,"# generated using pymatgen data_NaSrAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89199598 _cell_length_b 7.89199598 _cell_length_c 4.61560000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999984 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSrAs _chemical_formula_sum 'Na3 Sr3 As3' _cell_volume 248.96168110 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.24179100 0.00000000 0.00000000 1 Na Na1 1 0.75820900 0.75820900 0.00000000 1 Na Na2 1 0.00000000 0.24179100 0.00000000 1 Sr Sr3 1 0.00000000 0.58548000 0.50000000 1 Sr Sr4 1 0.58548000 0.00000000 0.50000000 1 Sr Sr5 1 0.41452000 0.41452000 0.50000000 1 As As6 1 0.66666700 0.33333300 0.00000000 1 As As7 1 0.00000000 0.00000000 0.50000000 1 As As8 1 0.33333300 0.66666700 0.00000000 1 " 510040,mp-510040,False,0.017457659499999778,-0.5753560295000014,1997,"# generated using pymatgen data_Zr2Ni2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11124600 _cell_length_b 7.11124600 _cell_length_c 6.85395700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Ni2Sn _chemical_formula_sum 'Zr8 Ni8 Sn4' _cell_volume 346.60336953 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.18331400 0.18331400 0.00000000 1 Zr Zr1 1 0.68331400 0.31668600 0.50000000 1 Zr Zr2 1 0.31668600 0.68331400 0.50000000 1 Zr Zr3 1 0.81668600 0.81668600 0.00000000 1 Zr Zr4 1 0.65494600 0.34505400 0.00000000 1 Zr Zr5 1 0.84505400 0.84505400 0.50000000 1 Zr Zr6 1 0.15494600 0.15494600 0.50000000 1 Zr Zr7 1 0.34505400 0.65494600 0.00000000 1 Ni Ni8 1 0.37463500 0.37463500 0.28476800 1 Ni Ni9 1 0.87463500 0.12536500 0.78476800 1 Ni Ni10 1 0.12536500 0.87463500 0.78476800 1 Ni Ni11 1 0.62536500 0.62536500 0.28476800 1 Ni Ni12 1 0.12536500 0.87463500 0.21523200 1 Ni Ni13 1 0.87463500 0.12536500 0.21523200 1 Ni Ni14 1 0.37463500 0.37463500 0.71523200 1 Ni Ni15 1 0.62536500 0.62536500 0.71523200 1 Sn Sn16 1 0.50000000 0.00000000 0.25000000 1 Sn Sn17 1 0.50000000 0.00000000 0.75000000 1 Sn Sn18 1 0.00000000 0.50000000 0.25000000 1 Sn Sn19 1 0.00000000 0.50000000 0.75000000 1 " 9805,mp-9805,False,0.0,-2.3258166937999993,1997,"# generated using pymatgen data_KYb(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52217455 _cell_length_b 6.52217455 _cell_length_c 7.07756294 _cell_angle_alpha 76.91814133 _cell_angle_beta 76.91814133 _cell_angle_gamma 99.05524608 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYb(CO3)2 _chemical_formula_sum 'K2 Yb2 C4 O12' _cell_volume 278.65574442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.87216900 0.12783100 0.75000000 1 K K1 1 0.12783100 0.87216900 0.25000000 1 Yb Yb2 1 0.40612000 0.59388000 0.75000000 1 Yb Yb3 1 0.59388000 0.40612000 0.25000000 1 C C4 1 0.60600800 0.85741000 0.25197100 1 C C5 1 0.14259000 0.39399200 0.24802900 1 C C6 1 0.39399200 0.14259000 0.74802900 1 C C7 1 0.85741000 0.60600800 0.75197100 1 O O8 1 0.05355800 0.58570800 0.72109400 1 O O9 1 0.41429200 0.94644200 0.77890600 1 O O10 1 0.94644200 0.41429200 0.27890600 1 O O11 1 0.58570800 0.05355800 0.22109400 1 O O12 1 0.80097700 0.75472100 0.63430600 1 O O13 1 0.24527900 0.19902300 0.86569400 1 O O14 1 0.19902300 0.24527900 0.36569400 1 O O15 1 0.75472100 0.80097700 0.13430600 1 O O16 1 0.70713200 0.46975800 0.90035700 1 O O17 1 0.53024200 0.29286800 0.59964300 1 O O18 1 0.29286800 0.53024200 0.09964300 1 O O19 1 0.46975800 0.70713200 0.40035700 1 " 570703,mp-570703,False,0.0,-2.226241904090909,1997,"# generated using pymatgen data_Ca(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.93287736 _cell_length_b 12.93287736 _cell_length_c 12.93287736 _cell_angle_alpha 126.35867051 _cell_angle_beta 126.35867051 _cell_angle_gamma 79.29943720 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(AlCl4)2 _chemical_formula_sum 'Ca4 Al8 Cl32' _cell_volume 1356.28399020 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.75000000 0.25000000 0.50000000 1 Ca Ca2 1 0.25000000 0.75000000 0.50000000 1 Ca Ca3 1 0.50000000 0.50000000 0.00000000 1 Al Al4 1 0.59932700 0.87500000 0.22432700 1 Al Al5 1 0.12500000 0.84932700 0.22432700 1 Al Al6 1 0.12500000 0.34932700 0.72432700 1 Al Al7 1 0.65067300 0.37500000 0.77567300 1 Al Al8 1 0.62500000 0.90067300 0.77567300 1 Al Al9 1 0.09932700 0.87500000 0.72432700 1 Al Al10 1 0.15067300 0.37500000 0.27567300 1 Al Al11 1 0.62500000 0.40067300 0.27567300 1 Cl Cl12 1 0.56761400 0.20613500 0.19894900 1 Cl Cl13 1 0.11866500 0.81761400 0.86147900 1 Cl Cl14 1 0.74281400 0.88133500 0.69894900 1 Cl Cl15 1 0.25444000 0.22511800 0.21894200 1 Cl Cl16 1 0.75444000 0.53549800 0.02932300 1 Cl Cl17 1 0.78549800 0.50444000 0.52932300 1 Cl Cl18 1 0.18238600 0.04386500 0.30105100 1 Cl Cl19 1 0.95613500 0.25718600 0.13852100 1 Cl Cl20 1 0.50718600 0.70613500 0.63852100 1 Cl Cl21 1 0.27488200 0.24556000 0.78105800 1 Cl Cl22 1 0.00617500 0.03549800 0.78105800 1 Cl Cl23 1 0.99556000 0.71450200 0.47067700 1 Cl Cl24 1 0.96450200 0.74556000 0.97067700 1 Cl Cl25 1 0.13133500 0.49281400 0.19894900 1 Cl Cl26 1 0.24281400 0.54386500 0.86147900 1 Cl Cl27 1 0.61866500 0.75718600 0.30105100 1 Cl Cl28 1 0.74382500 0.21450200 0.71894200 1 Cl Cl29 1 0.29386500 0.93238600 0.80105100 1 Cl Cl30 1 0.45613500 0.31761400 0.69894900 1 Cl Cl31 1 0.00718600 0.36866500 0.80105100 1 Cl Cl32 1 0.28549800 0.75617500 0.28105800 1 Cl Cl33 1 0.46450200 0.49382500 0.21894200 1 Cl Cl34 1 0.63133500 0.43238600 0.63852100 1 Cl Cl35 1 0.68238600 0.38133500 0.13852100 1 Cl Cl36 1 0.24382500 0.52488200 0.52932300 1 Cl Cl37 1 0.49556000 0.02488200 0.28105800 1 Cl Cl38 1 0.06761400 0.86866500 0.36147900 1 Cl Cl39 1 0.47511800 0.00444000 0.71894200 1 Cl Cl40 1 0.50617500 0.72511800 0.97067700 1 Cl Cl41 1 0.97511800 0.25617500 0.47067700 1 Cl Cl42 1 0.79386500 0.99281400 0.36147900 1 Cl Cl43 1 0.77488200 0.99382500 0.02932300 1 " 9804,mp-9804,False,0.0,-2.5790939533000006,1997,"# generated using pymatgen data_KHo(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40036064 _cell_length_b 6.40036064 _cell_length_c 7.04820308 _cell_angle_alpha 76.63360559 _cell_angle_beta 76.63360559 _cell_angle_gamma 97.03227456 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHo(CO3)2 _chemical_formula_sum 'K2 Ho2 C4 O12' _cell_volume 268.53770597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.88163600 0.11836400 0.25000000 1 K K1 1 0.11836400 0.88163600 0.75000000 1 Ho Ho2 1 0.40789900 0.59210100 0.25000000 1 Ho Ho3 1 0.59210100 0.40789900 0.75000000 1 C C4 1 0.60253000 0.85617000 0.75187300 1 C C5 1 0.14383000 0.39747000 0.74812700 1 C C6 1 0.39747000 0.14383000 0.24812700 1 C C7 1 0.85617000 0.60253000 0.25187300 1 O O8 1 0.05708600 0.59202400 0.23492600 1 O O9 1 0.40797600 0.94291400 0.26507400 1 O O10 1 0.94291400 0.40797600 0.76507400 1 O O11 1 0.59202400 0.05708600 0.73492600 1 O O12 1 0.79141700 0.74144900 0.12303000 1 O O13 1 0.25855100 0.20858300 0.37697000 1 O O14 1 0.20858300 0.25855100 0.87697000 1 O O15 1 0.74144900 0.79141700 0.62303000 1 O O16 1 0.69960900 0.46477500 0.39987800 1 O O17 1 0.53522500 0.30039100 0.10012200 1 O O18 1 0.30039100 0.53522500 0.60012200 1 O O19 1 0.46477500 0.69960900 0.89987800 1 " 570693,mp-570693,False,0.17583240406250145,-0.5542164909254803,1997,"# generated using pymatgen data_SbSe3N2Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33547600 _cell_length_b 7.37064368 _cell_length_c 15.76967756 _cell_angle_alpha 89.84069170 _cell_angle_beta 94.27511374 _cell_angle_gamma 112.05111206 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbSe3N2Cl7 _chemical_formula_sum 'Sb2 Se6 N4 Cl14' _cell_volume 787.76020048 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.01124100 0.87664400 0.50066100 1 Sb Sb1 1 0.99937300 0.99671500 0.00006400 1 Se Se2 1 0.67070900 0.19470300 0.66518600 1 Se Se3 1 0.60848300 0.64503300 0.25975300 1 Se Se4 1 0.90141500 0.49810900 0.80644500 1 Se Se5 1 0.18070800 0.56331900 0.19112400 1 Se Se6 1 0.35756600 0.47742600 0.36229500 1 Se Se7 1 0.54107700 0.32689100 0.82769500 1 N N8 1 0.44172700 0.69013300 0.18674200 1 N N9 1 0.49736400 0.15905600 0.74405400 1 N N10 1 0.88575600 0.37791100 0.70957300 1 N N11 1 0.15672100 0.46048400 0.29153000 1 Cl Cl12 1 0.73663400 0.67565900 0.99393000 1 Cl Cl13 1 0.82170400 0.54416000 0.44494300 1 Cl Cl14 1 0.96858500 0.01054500 0.84652600 1 Cl Cl15 1 0.26210000 0.31612200 0.00707000 1 Cl Cl16 1 0.24921200 0.76538800 0.57213700 1 Cl Cl17 1 0.19120900 0.20634100 0.55416100 1 Cl Cl18 1 0.03285300 0.98014300 0.15382000 1 Cl Cl19 1 0.65163400 0.37082900 0.21199800 1 Cl Cl20 1 0.19617300 0.94295500 0.37629900 1 Cl Cl21 1 0.76967100 0.98505300 0.42759700 1 Cl Cl22 1 0.23269500 0.84182000 0.98861300 1 Cl Cl23 1 0.81840100 0.80408700 0.62262600 1 Cl Cl24 1 0.43007200 0.56319500 0.77913600 1 Cl Cl25 1 0.76557800 0.15056700 0.01212500 1 " 1104966,mp-1104966,False,0.0,-1.2402164696551736,1997,"# generated using pymatgen data_CsGdTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92026600 _cell_length_b 6.92026600 _cell_length_c 9.57387900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGdTe4 _chemical_formula_sum 'Cs2 Gd2 Te8' _cell_volume 458.49384568 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.00000000 1 Cs Cs1 1 0.00000000 0.00000000 0.00000000 1 Gd Gd2 1 0.50000000 0.50000000 0.50000000 1 Gd Gd3 1 0.00000000 0.00000000 0.50000000 1 Te Te4 1 0.35580500 0.85580500 0.30630500 1 Te Te5 1 0.85580500 0.64419500 0.30630500 1 Te Te6 1 0.14419500 0.35580500 0.30630500 1 Te Te7 1 0.64419500 0.14419500 0.30630500 1 Te Te8 1 0.14419500 0.64419500 0.69369500 1 Te Te9 1 0.64419500 0.85580500 0.69369500 1 Te Te10 1 0.35580500 0.14419500 0.69369500 1 Te Te11 1 0.85580500 0.35580500 0.69369500 1 " 8582,mp-8582,False,0.0,-0.9938521583333326,1997,"# generated using pymatgen data_Eu(PRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74993022 _cell_length_b 5.74993022 _cell_length_c 5.74993022 _cell_angle_alpha 138.77932460 _cell_angle_beta 138.77932460 _cell_angle_gamma 59.71149870 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(PRh)2 _chemical_formula_sum 'Eu1 P2 Rh2' _cell_volume 81.71825877 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.61543500 0.61543500 0.00000000 1 P P2 1 0.38456500 0.38456500 0.00000000 1 Rh Rh3 1 0.75000000 0.25000000 0.50000000 1 Rh Rh4 1 0.25000000 0.75000000 0.50000000 1 " 9794,mp-9794,False,0.0,-1.1105922186718746,1997,"# generated using pymatgen data_Rb2GeSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03971641 _cell_length_b 8.03971641 _cell_length_c 10.36972574 _cell_angle_alpha 59.18276225 _cell_angle_beta 59.18276225 _cell_angle_gamma 53.69106125 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2GeSe3 _chemical_formula_sum 'Rb4 Ge2 Se6' _cell_volume 442.21619355 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.81302000 0.81302000 0.82111200 1 Rb Rb1 1 0.18698000 0.18698000 0.17888800 1 Rb Rb2 1 0.58908300 0.58908300 0.62423300 1 Rb Rb3 1 0.41091700 0.41091700 0.37576700 1 Ge Ge4 1 0.88095200 0.88095200 0.18233500 1 Ge Ge5 1 0.11904800 0.11904800 0.81766500 1 Se Se6 1 0.29722300 0.29722300 0.77645200 1 Se Se7 1 0.70277700 0.70277700 0.22354800 1 Se Se8 1 0.25007900 0.74992100 0.00000000 1 Se Se9 1 0.74992100 0.25007900 0.00000000 1 Se Se10 1 0.88727900 0.88727900 0.40195200 1 Se Se11 1 0.11272100 0.11272100 0.59804800 1 " 9793,mp-9793,False,0.0,-2.5343987498958334,1997,"# generated using pymatgen data_Ba3BAsO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59639814 _cell_length_b 5.59639814 _cell_length_c 14.03245000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000166 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3BAsO3 _chemical_formula_sum 'Ba6 B2 As2 O6' _cell_volume 380.61099953 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.39846000 1 Ba Ba1 1 0.00000000 0.00000000 0.25000000 1 Ba Ba2 1 0.00000000 0.00000000 0.75000000 1 Ba Ba3 1 0.66666700 0.33333300 0.89846000 1 Ba Ba4 1 0.66666700 0.33333300 0.60154000 1 Ba Ba5 1 0.33333300 0.66666700 0.10154000 1 B B6 1 0.66666700 0.33333300 0.25000000 1 B B7 1 0.33333300 0.66666700 0.75000000 1 As As8 1 0.00000000 0.00000000 0.00000000 1 As As9 1 0.00000000 0.00000000 0.50000000 1 O O10 1 0.47771900 0.95543800 0.75000000 1 O O11 1 0.52228100 0.47771900 0.25000000 1 O O12 1 0.52228100 0.04456200 0.25000000 1 O O13 1 0.04456200 0.52228100 0.75000000 1 O O14 1 0.47771900 0.52228100 0.75000000 1 O O15 1 0.95543800 0.47771900 0.25000000 1 " 18655,mp-18655,False,0.0,-0.8417033760000002,1997,"# generated using pymatgen data_Ba(SiRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77461100 _cell_length_b 7.74913000 _cell_length_c 7.98333938 _cell_angle_alpha 88.70521669 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(SiRh)2 _chemical_formula_sum 'Ba4 Si8 Rh8' _cell_volume 418.99708292 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.38285600 0.00283700 0.23715600 1 Ba Ba1 1 0.88285600 0.49716300 0.76284400 1 Ba Ba2 1 0.61714400 0.99716300 0.76284400 1 Ba Ba3 1 0.11714400 0.50283700 0.23715600 1 Si Si4 1 0.42172000 0.37242600 0.92525600 1 Si Si5 1 0.92172000 0.12757400 0.07474400 1 Si Si6 1 0.57828000 0.62757400 0.07474400 1 Si Si7 1 0.07828000 0.87242600 0.92525600 1 Si Si8 1 0.64974200 0.31463200 0.43561400 1 Si Si9 1 0.14974200 0.18536800 0.56438600 1 Si Si10 1 0.35025800 0.68536800 0.56438600 1 Si Si11 1 0.85025800 0.81463200 0.43561400 1 Rh Rh12 1 0.10381600 0.88638800 0.62153700 1 Rh Rh13 1 0.60381600 0.61361200 0.37846300 1 Rh Rh14 1 0.89618400 0.11361200 0.37846300 1 Rh Rh15 1 0.39618400 0.38638800 0.62153700 1 Rh Rh16 1 0.83200600 0.82870000 0.13827900 1 Rh Rh17 1 0.33200600 0.67130000 0.86172100 1 Rh Rh18 1 0.16799400 0.17130000 0.86172100 1 Rh Rh19 1 0.66799400 0.32870000 0.13827900 1 " 722381,mp-722381,False,0.0878818397519785,-1.3010955451041675,1997,"# generated using pymatgen data_CdH4S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22913600 _cell_length_b 5.91578000 _cell_length_c 14.30180319 _cell_angle_alpha 77.98999438 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH4S2O5 _chemical_formula_sum 'Cd4 H16 S8 O20' _cell_volume 598.24279090 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.18336600 0.36719200 0.18274300 1 Cd Cd1 1 0.31663400 0.36719200 0.68274300 1 Cd Cd2 1 0.81663400 0.63280800 0.81725700 1 Cd Cd3 1 0.68336600 0.63280800 0.31725700 1 H H4 1 0.16277000 0.29164300 0.98370400 1 H H5 1 0.33723000 0.29164300 0.48370400 1 H H6 1 0.83723000 0.70835700 0.01629600 1 H H7 1 0.66277000 0.70835700 0.51629600 1 H H8 1 0.16164200 0.76445100 0.01597700 1 H H9 1 0.33835800 0.76445100 0.51597700 1 H H10 1 0.83835800 0.23554900 0.98402300 1 H H11 1 0.66164200 0.23554900 0.48402300 1 H H12 1 0.36088600 0.20780100 0.02769100 1 H H13 1 0.13911400 0.20780100 0.52769100 1 H H14 1 0.63911400 0.79219900 0.97230900 1 H H15 1 0.86088600 0.79219900 0.47230900 1 H H16 1 0.14789300 0.85740300 0.11067100 1 H H17 1 0.35210700 0.85740300 0.61067100 1 H H18 1 0.85210700 0.14259700 0.88932900 1 H H19 1 0.64789300 0.14259700 0.38932900 1 S S20 1 0.53837900 0.49510300 0.17204700 1 S S21 1 0.96162100 0.49510300 0.67204700 1 S S22 1 0.46162100 0.50489700 0.82795300 1 S S23 1 0.03837900 0.50489700 0.32795300 1 S S24 1 0.68986300 0.19905900 0.16271100 1 S S25 1 0.81013700 0.19905900 0.66271100 1 S S26 1 0.31013700 0.80094100 0.83728900 1 S S27 1 0.18986300 0.80094100 0.33728900 1 O O28 1 0.59520100 0.09540300 0.09159400 1 O O29 1 0.90479900 0.09540300 0.59159400 1 O O30 1 0.40479900 0.90459700 0.90840600 1 O O31 1 0.09520100 0.90459700 0.40840600 1 O O32 1 0.69779300 0.04605600 0.25896200 1 O O33 1 0.80220700 0.04605600 0.75896200 1 O O34 1 0.30220700 0.95394400 0.74103800 1 O O35 1 0.19779300 0.95394400 0.24103800 1 O O36 1 0.87506300 0.28778800 0.12846900 1 O O37 1 0.62493700 0.28778800 0.62846900 1 O O38 1 0.12493700 0.71221200 0.87153100 1 O O39 1 0.37506300 0.71221200 0.37153100 1 O O40 1 0.23017700 0.23034800 0.04283600 1 O O41 1 0.26982300 0.23034800 0.54283600 1 O O42 1 0.76982300 0.76965200 0.95716400 1 O O43 1 0.73017700 0.76965200 0.45716400 1 O O44 1 0.10906400 0.72981600 0.08061900 1 O O45 1 0.39093600 0.72981600 0.58061900 1 O O46 1 0.89093600 0.27018400 0.91938100 1 O O47 1 0.60906400 0.27018400 0.41938100 1 " 8581,mp-8581,False,0.0,-0.9355698546666673,1997,"# generated using pymatgen data_Sr(PRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56760263 _cell_length_b 6.56760263 _cell_length_c 6.56760263 _cell_angle_alpha 144.78288986 _cell_angle_beta 144.78288986 _cell_angle_gamma 50.65818604 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(PRh)2 _chemical_formula_sum 'Sr1 P2 Rh2' _cell_volume 93.72818270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.64106200 0.64106200 0.00000000 1 P P2 1 0.35893800 0.35893800 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 " 722729,mp-722729,False,0.027665921052630438,-2.7115064984210524,1997,"# generated using pymatgen data_Yb6Cl13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59277700 _cell_length_b 6.87991029 _cell_length_c 20.91472152 _cell_angle_alpha 97.82065760 _cell_angle_beta 98.80617868 _cell_angle_gamma 89.96489755 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb6Cl13 _chemical_formula_sum 'Yb12 Cl26' _cell_volume 928.54367647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.65941600 0.34779600 0.25857500 1 Yb Yb1 1 0.34058400 0.65220400 0.74142500 1 Yb Yb2 1 0.81825800 0.49309200 0.58111400 1 Yb Yb3 1 0.18174200 0.50690800 0.41888600 1 Yb Yb4 1 0.89636600 0.15246200 0.74374700 1 Yb Yb5 1 0.10363400 0.84753800 0.25625300 1 Yb Yb6 1 0.98016000 0.62432500 0.90685700 1 Yb Yb7 1 0.01984000 0.37567500 0.09314300 1 Yb Yb8 1 0.57550000 0.87887600 0.09350800 1 Yb Yb9 1 0.42450000 0.12112400 0.90649200 1 Yb Yb10 1 0.73872300 0.00980300 0.41989400 1 Yb Yb11 1 0.26127700 0.99019700 0.58010600 1 Cl Cl12 1 0.73920500 0.11414600 0.01267300 1 Cl Cl13 1 0.26079500 0.88585400 0.98732700 1 Cl Cl14 1 0.38799100 0.21577200 0.14263700 1 Cl Cl15 1 0.61200900 0.78422800 0.85736300 1 Cl Cl16 1 0.89271200 0.10299000 0.17569000 1 Cl Cl17 1 0.10728800 0.89701000 0.82431000 1 Cl Cl18 1 0.48941300 0.01713100 0.29180400 1 Cl Cl19 1 0.51058700 0.98286900 0.70819600 1 Cl Cl20 1 0.98129900 0.17740200 0.33893700 1 Cl Cl21 1 0.01870100 0.82259800 0.66106300 1 Cl Cl22 1 0.57427700 0.37460200 0.43019000 1 Cl Cl23 1 0.42572300 0.62539800 0.56981000 1 Cl Cl24 1 0.05822500 0.25104500 0.49989800 1 Cl Cl25 1 0.94177500 0.74895500 0.50010200 1 Cl Cl26 1 0.63533400 0.13045800 0.56447800 1 Cl Cl27 1 0.36466600 0.86954200 0.43552200 1 Cl Cl28 1 0.13343300 0.31955800 0.66072000 1 Cl Cl29 1 0.86656700 0.68044200 0.33928000 1 Cl Cl30 1 0.69336400 0.48101700 0.70906400 1 Cl Cl31 1 0.30663600 0.51898300 0.29093600 1 Cl Cl32 1 0.21371800 0.39791400 0.82377900 1 Cl Cl33 1 0.78628200 0.60208600 0.17622100 1 Cl Cl34 1 0.74358900 0.28650800 0.85930100 1 Cl Cl35 1 0.25641100 0.71349200 0.14069900 1 Cl Cl36 1 0.22527200 0.38463600 0.98647400 1 Cl Cl37 1 0.77472800 0.61536400 0.01352600 1 " 6281,mp-6281,False,0.0,-2.5710747796865205,1997,"# generated using pymatgen data_NaCa3RuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56245651 _cell_length_b 6.56245651 _cell_length_c 6.56245678 _cell_angle_alpha 90.44821899 _cell_angle_beta 90.44821899 _cell_angle_gamma 90.44823199 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCa3RuO6 _chemical_formula_sum 'Na2 Ca6 Ru2 O12' _cell_volume 282.59160391 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.25000000 0.25000000 1 Na Na1 1 0.75000000 0.75000000 0.75000000 1 Ca Ca2 1 0.75000000 0.10491500 0.39508500 1 Ca Ca3 1 0.39508500 0.75000000 0.10491500 1 Ca Ca4 1 0.10491500 0.39508500 0.75000000 1 Ca Ca5 1 0.25000000 0.89508500 0.60491500 1 Ca Ca6 1 0.60491500 0.25000000 0.89508500 1 Ca Ca7 1 0.89508500 0.60491500 0.25000000 1 Ru Ru8 1 0.50000000 0.50000000 0.50000000 1 Ru Ru9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.43252100 0.20979200 0.55759300 1 O O11 1 0.55759300 0.43252100 0.20979200 1 O O12 1 0.20979200 0.55759300 0.43252100 1 O O13 1 0.06747900 0.94240700 0.29020800 1 O O14 1 0.29020800 0.06747900 0.94240700 1 O O15 1 0.94240700 0.29020800 0.06747900 1 O O16 1 0.56747900 0.79020800 0.44240700 1 O O17 1 0.44240700 0.56747900 0.79020800 1 O O18 1 0.79020800 0.44240700 0.56747900 1 O O19 1 0.93252100 0.05759300 0.70979200 1 O O20 1 0.05759300 0.70979200 0.93252100 1 O O21 1 0.70979200 0.93252100 0.05759300 1 " 9782,mp-9782,False,0.0,-0.5748478212812499,1997,"# generated using pymatgen data_KAg3Se2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66652504 _cell_length_b 8.66652504 _cell_length_c 8.97282533 _cell_angle_alpha 65.44424986 _cell_angle_beta 65.44424986 _cell_angle_gamma 29.62137541 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAg3Se2 _chemical_formula_sum 'K2 Ag6 Se4' _cell_volume 300.75827670 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.86389100 0.86389100 0.05130200 1 K K1 1 0.13610900 0.13610900 0.94869800 1 Ag Ag2 1 0.94380600 0.94380600 0.40033600 1 Ag Ag3 1 0.05619400 0.05619400 0.59966400 1 Ag Ag4 1 0.31336600 0.31336600 0.43242900 1 Ag Ag5 1 0.68663400 0.68663400 0.56757100 1 Ag Ag6 1 0.40637800 0.40637800 0.64716800 1 Ag Ag7 1 0.59362200 0.59362200 0.35283200 1 Se Se8 1 0.51394100 0.51394100 0.79132000 1 Se Se9 1 0.48605900 0.48605900 0.20868000 1 Se Se10 1 0.79801800 0.79801800 0.70422700 1 Se Se11 1 0.20198200 0.20198200 0.29577300 1 " 9781,mp-9781,False,0.0,-1.1377598751875002,1997,"# generated using pymatgen data_K3SbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94179085 _cell_length_b 7.94179085 _cell_length_c 7.82567000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.33153922 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3SbS4 _chemical_formula_sum 'K6 Sb2 S8' _cell_volume 492.74682327 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.69549300 0.30450700 0.98040200 1 K K1 1 0.30450700 0.69549300 0.48040200 1 K K2 1 0.25645900 0.18244300 0.48631000 1 K K3 1 0.74354100 0.81755700 0.98631000 1 K K4 1 0.81755700 0.74354100 0.48631000 1 K K5 1 0.18244300 0.25645900 0.98631000 1 Sb Sb6 1 0.75809200 0.24190800 0.48186400 1 Sb Sb7 1 0.24190800 0.75809200 0.98186400 1 S S8 1 0.42525100 0.57474900 0.84424400 1 S S9 1 0.57474900 0.42525100 0.34424400 1 S S10 1 0.09242600 0.90757400 0.77345600 1 S S11 1 0.90757400 0.09242600 0.27345600 1 S S12 1 0.40268600 0.95213300 0.15480700 1 S S13 1 0.59731400 0.04786700 0.65480700 1 S S14 1 0.04786700 0.59731400 0.15480700 1 S S15 1 0.95213300 0.40268600 0.65480700 1 " 9780,mp-9780,False,0.0,-0.9820176506944449,1997,"# generated using pymatgen data_RbHfAgTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24610200 _cell_length_b 9.27419800 _cell_length_c 11.07239719 _cell_angle_alpha 67.35448750 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbHfAgTe3 _chemical_formula_sum 'Rb2 Hf2 Ag2 Te6' _cell_volume 402.40677417 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.74786900 0.28232700 1 Rb Rb1 1 0.25000000 0.25213100 0.71767300 1 Hf Hf2 1 0.25000000 0.69353300 0.83225800 1 Hf Hf3 1 0.75000000 0.30646700 0.16774200 1 Ag Ag4 1 0.25000000 0.07542100 0.39862700 1 Ag Ag5 1 0.75000000 0.92457900 0.60137300 1 Te Te6 1 0.25000000 0.73880000 0.56417000 1 Te Te7 1 0.75000000 0.89438700 0.86224100 1 Te Te8 1 0.75000000 0.45639700 0.87508000 1 Te Te9 1 0.75000000 0.26120000 0.43583000 1 Te Te10 1 0.25000000 0.54360300 0.12492000 1 Te Te11 1 0.25000000 0.10561300 0.13775900 1 " 722979,mp-722979,False,0.0,-0.4451267444000005,1997,"# generated using pymatgen data_K2Zn(H2N)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93209000 _cell_length_b 7.50022904 _cell_length_c 8.13035550 _cell_angle_alpha 108.04058310 _cell_angle_beta 84.17991551 _cell_angle_gamma 115.82156295 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Zn(H2N)4 _chemical_formula_sum 'K4 Zn2 H16 N8' _cell_volume 361.52564818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25173800 0.50238800 0.13938300 1 K K1 1 0.74826200 0.49761200 0.86061700 1 K K2 1 0.30639500 0.57420400 0.68755900 1 K K3 1 0.69360500 0.42579600 0.31244100 1 Zn Zn4 1 0.22335600 0.10675600 0.76502600 1 Zn Zn5 1 0.77664400 0.89324400 0.23497400 1 H H6 1 0.08046500 0.79878300 0.08380600 1 H H7 1 0.91953500 0.20121700 0.91619400 1 H H8 1 0.09578400 0.83353500 0.28723400 1 H H9 1 0.90421600 0.16646500 0.71276600 1 H H10 1 0.48413700 0.10219300 0.94874900 1 H H11 1 0.51586300 0.89780700 0.05125100 1 H H12 1 0.28643200 0.11205900 0.06297300 1 H H13 1 0.71356800 0.88794100 0.93702700 1 H H14 1 0.31658100 0.16449900 0.47824400 1 H H15 1 0.68341900 0.83550100 0.52175600 1 H H16 1 0.51335500 0.14031600 0.54066600 1 H H17 1 0.48664500 0.85968400 0.45933400 1 H H18 1 0.09642300 0.20705300 0.35338100 1 H H19 1 0.90357700 0.79294700 0.64661900 1 H H20 1 0.09428100 0.74438100 0.54763700 1 H H21 1 0.90571900 0.25561900 0.45236300 1 N N22 1 0.01248600 0.24598400 0.81618400 1 N N23 1 0.98751400 0.75401600 0.18381600 1 N N24 1 0.40121200 0.19277600 0.98919100 1 N N25 1 0.59878800 0.80722400 0.01080900 1 N N26 1 0.42486400 0.22559600 0.58098700 1 N N27 1 0.57513600 0.77440400 0.41901300 1 N N28 1 0.04333800 0.78669400 0.67097400 1 N N29 1 0.95666200 0.21330600 0.32902600 1 " 8580,mp-8580,False,0.0,-0.9598979013333334,1997,"# generated using pymatgen data_Ca(PRh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63740658 _cell_length_b 5.63740658 _cell_length_c 5.63740658 _cell_angle_alpha 137.78392833 _cell_angle_beta 137.78392833 _cell_angle_gamma 61.23408393 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(PRh)2 _chemical_formula_sum 'Ca1 P2 Rh2' _cell_volume 79.98482422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.61634900 0.61634900 0.00000000 1 P P2 1 0.38365100 0.38365100 0.00000000 1 Rh Rh3 1 0.75000000 0.25000000 0.50000000 1 Rh Rh4 1 0.25000000 0.75000000 0.50000000 1 " 542824,mp-542824,False,0.0,-0.45701087924242373,1997,"# generated using pymatgen data_Ce3(AgSn)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95231902 _cell_length_b 8.95231902 _cell_length_c 8.95231902 _cell_angle_alpha 149.32547557 _cell_angle_beta 131.01502574 _cell_angle_gamma 58.91319510 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3(AgSn)4 _chemical_formula_sum 'Ce3 Ag4 Sn4' _cell_volume 274.01700799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.00000000 0.50000000 1 Ce Ce1 1 0.12968100 0.12968100 0.00000000 1 Ce Ce2 1 0.87031900 0.87031900 0.00000000 1 Ag Ag3 1 0.52474700 0.33084400 0.19390300 1 Ag Ag4 1 0.47525300 0.66915600 0.80609700 1 Ag Ag5 1 0.86305900 0.66915600 0.19390300 1 Ag Ag6 1 0.13694100 0.33084400 0.80609700 1 Sn Sn7 1 0.71535700 0.21535700 0.50000000 1 Sn Sn8 1 0.28464300 0.78464300 0.50000000 1 Sn Sn9 1 0.19457200 0.50000000 0.69457200 1 Sn Sn10 1 0.80542800 0.50000000 0.30542800 1 " 9778,mp-9778,False,0.0,-0.3443498602499999,1997,"# generated using pymatgen data_K2AgP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30260052 _cell_length_b 6.30260052 _cell_length_c 6.05052800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.13337719 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AgP _chemical_formula_sum 'K4 Ag2 P2' _cell_volume 233.06853090 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.96843700 0.31220200 0.75000000 1 K K1 1 0.31220200 0.96843700 0.75000000 1 K K2 1 0.03156300 0.68779800 0.25000000 1 K K3 1 0.68779800 0.03156300 0.25000000 1 Ag Ag4 1 0.50000000 0.50000000 0.50000000 1 Ag Ag5 1 0.50000000 0.50000000 0.00000000 1 P P6 1 0.75177800 0.75177800 0.75000000 1 P P7 1 0.24822200 0.24822200 0.25000000 1 " 19997,mp-19997,False,0.0,-0.36898099750000046,1997,"# generated using pymatgen data_EuIn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80128719 _cell_length_b 5.80128719 _cell_length_c 7.79388400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.41112624 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuIn2Ni _chemical_formula_sum 'Eu2 In4 Ni2' _cell_volume 184.14033098 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.05737600 0.94262400 0.25000000 1 Eu Eu1 1 0.94262400 0.05737600 0.75000000 1 In In2 1 0.65375600 0.34624400 0.94693700 1 In In3 1 0.34624400 0.65375600 0.05306300 1 In In4 1 0.34624400 0.65375600 0.44693700 1 In In5 1 0.65375600 0.34624400 0.55306300 1 Ni Ni6 1 0.77879800 0.22120200 0.25000000 1 Ni Ni7 1 0.22120200 0.77879800 0.75000000 1 " 545603,mp-545603,False,0.008764570999998611,-2.4442434239999997,1997,"# generated using pymatgen data_Ba2BiSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13254337 _cell_length_b 6.13254337 _cell_length_c 6.13254337 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2BiSbO6 _chemical_formula_sum 'Ba2 Bi1 Sb1 O6' _cell_volume 163.08232189 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Bi Bi2 1 0.50000000 0.50000000 0.50000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76713900 0.23286100 0.76713900 1 O O5 1 0.23286100 0.76713900 0.23286100 1 O O6 1 0.23286100 0.76713900 0.76713900 1 O O7 1 0.76713900 0.76713900 0.23286100 1 O O8 1 0.23286100 0.23286100 0.76713900 1 O O9 1 0.76713900 0.23286100 0.23286100 1 " 505448,mp-505448,False,0.0,-1.2888820618471624,1997,"# generated using pymatgen data_NaHfCuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83903300 _cell_length_b 10.30814000 _cell_length_c 13.72320500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHfCuSe3 _chemical_formula_sum 'Na4 Hf4 Cu4 Se12' _cell_volume 543.07236610 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.04083900 0.22953000 1 Na Na1 1 0.75000000 0.95916100 0.77047000 1 Na Na2 1 0.75000000 0.54083900 0.27047000 1 Na Na3 1 0.25000000 0.45916100 0.72953000 1 Hf Hf4 1 0.25000000 0.32210900 0.01104900 1 Hf Hf5 1 0.75000000 0.67789100 0.98895100 1 Hf Hf6 1 0.75000000 0.82210900 0.48895100 1 Hf Hf7 1 0.25000000 0.17789100 0.51104900 1 Cu Cu8 1 0.25000000 0.59064500 0.49107400 1 Cu Cu9 1 0.75000000 0.40935500 0.50892600 1 Cu Cu10 1 0.75000000 0.09064500 0.00892600 1 Cu Cu11 1 0.25000000 0.90935500 0.99107400 1 Se Se12 1 0.25000000 0.56438300 0.10129100 1 Se Se13 1 0.75000000 0.43561700 0.89870900 1 Se Se14 1 0.75000000 0.06438300 0.39870900 1 Se Se15 1 0.25000000 0.93561700 0.60129100 1 Se Se16 1 0.25000000 0.37893900 0.39562700 1 Se Se17 1 0.75000000 0.62106100 0.60437300 1 Se Se18 1 0.75000000 0.87893900 0.10437300 1 Se Se19 1 0.25000000 0.12106100 0.89562700 1 Se Se20 1 0.25000000 0.75449300 0.36249900 1 Se Se21 1 0.75000000 0.24550700 0.63750100 1 Se Se22 1 0.75000000 0.25449300 0.13750100 1 Se Se23 1 0.25000000 0.74550700 0.86249900 1 " 6452,mp-6452,False,0.009534458287033587,-3.187293750555556,1997,"# generated using pymatgen data_BaSm2ZnO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85958500 _cell_length_b 7.29040800 _cell_length_c 12.67919200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSm2ZnO5 _chemical_formula_sum 'Ba4 Sm8 Zn4 O20' _cell_volume 541.63942801 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.07660300 0.09993800 1 Ba Ba1 1 0.75000000 0.42339700 0.59993800 1 Ba Ba2 1 0.25000000 0.57660300 0.40006200 1 Ba Ba3 1 0.25000000 0.92339700 0.90006200 1 Sm Sm4 1 0.25000000 0.39846400 0.07468200 1 Sm Sm5 1 0.75000000 0.61716800 0.20778500 1 Sm Sm6 1 0.75000000 0.88283200 0.70778500 1 Sm Sm7 1 0.25000000 0.11716800 0.29221500 1 Sm Sm8 1 0.75000000 0.60153600 0.92531800 1 Sm Sm9 1 0.75000000 0.89846400 0.42531800 1 Sm Sm10 1 0.25000000 0.10153600 0.57468200 1 Sm Sm11 1 0.25000000 0.38283200 0.79221500 1 Zn Zn12 1 0.25000000 0.80822300 0.14968500 1 Zn Zn13 1 0.75000000 0.19177700 0.85031500 1 Zn Zn14 1 0.75000000 0.30822300 0.35031500 1 Zn Zn15 1 0.25000000 0.69177700 0.64968500 1 O O16 1 0.25000000 0.43138800 0.59855200 1 O O17 1 0.75000000 0.56861200 0.40144800 1 O O18 1 0.75000000 0.93138800 0.90144800 1 O O19 1 0.25000000 0.06861200 0.09855200 1 O O20 1 0.00347600 0.85307200 0.27548500 1 O O21 1 0.50347600 0.14692800 0.72451500 1 O O22 1 0.99652400 0.35307200 0.22451500 1 O O23 1 0.49652400 0.64692800 0.77548500 1 O O24 1 0.99652400 0.14692800 0.72451500 1 O O25 1 0.49652400 0.85307200 0.27548500 1 O O26 1 0.00347600 0.64692800 0.77548500 1 O O27 1 0.50347600 0.35307200 0.22451500 1 O O28 1 0.49497000 0.66602300 0.06586300 1 O O29 1 0.99497000 0.33397700 0.93413700 1 O O30 1 0.50503000 0.16602300 0.43413700 1 O O31 1 0.00503000 0.83397700 0.56586300 1 O O32 1 0.99497000 0.16602300 0.43413700 1 O O33 1 0.49497000 0.83397700 0.56586300 1 O O34 1 0.00503000 0.66602300 0.06586300 1 O O35 1 0.50503000 0.33397700 0.93413700 1 " 697676,mp-697676,False,0.001286637722220263,-1.627039239541666,1997,"# generated using pymatgen data_H2Pb4SO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48021100 _cell_length_b 7.59734065 _cell_length_c 10.54401144 _cell_angle_alpha 104.42441574 _cell_angle_beta 100.97801740 _cell_angle_gamma 88.15264699 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2Pb4SO8 _chemical_formula_sum 'H4 Pb8 S2 O16' _cell_volume 493.47981228 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.46196400 0.83440500 0.70034300 1 H H1 1 0.53803600 0.16559500 0.29965700 1 H H2 1 0.15124000 0.74330200 0.67737500 1 H H3 1 0.84876000 0.25669800 0.32262500 1 Pb Pb4 1 0.22730000 0.61791800 0.97464700 1 Pb Pb5 1 0.77270000 0.38208200 0.02535300 1 Pb Pb6 1 0.24111700 0.11804100 0.99468900 1 Pb Pb7 1 0.75888300 0.88195900 0.00531100 1 Pb Pb8 1 0.78309600 0.51910800 0.67958000 1 Pb Pb9 1 0.21690400 0.48089200 0.32042000 1 Pb Pb10 1 0.82068700 0.99548100 0.68052900 1 Pb Pb11 1 0.17931300 0.00451900 0.31947100 1 S S12 1 0.29802000 0.23749500 0.67433900 1 S S13 1 0.70198000 0.76250500 0.32566100 1 O O14 1 0.40051500 0.20506800 0.25954900 1 O O15 1 0.59948500 0.79493200 0.74045100 1 O O16 1 0.13764700 0.41290900 0.09326300 1 O O17 1 0.86235300 0.58709100 0.90673700 1 O O18 1 0.04774800 0.75961000 0.73589400 1 O O19 1 0.95225200 0.24039000 0.26410600 1 O O20 1 0.88459000 0.10201100 0.91239700 1 O O21 1 0.11541000 0.89798900 0.08760300 1 O O22 1 0.13540400 0.30103500 0.76163800 1 O O23 1 0.86459600 0.69896500 0.23836200 1 O O24 1 0.51244500 0.29466300 0.75686500 1 O O25 1 0.48755500 0.70533700 0.24313500 1 O O26 1 0.25664800 0.32122600 0.55927100 1 O O27 1 0.74335200 0.67877400 0.44072900 1 O O28 1 0.28399400 0.03448900 0.62821300 1 O O29 1 0.71600600 0.96551100 0.37178700 1 " 697677,mp-697677,False,0.0,-0.4208655032500005,1997,"# generated using pymatgen data_CeMg2H7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27724900 _cell_length_b 6.27724900 _cell_length_c 9.37159300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg2H7 _chemical_formula_sum 'Ce4 Mg8 H28' _cell_volume 369.27689177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.76890300 0.23109700 0.75000000 1 Ce Ce1 1 0.23109700 0.76890300 0.25000000 1 Ce Ce2 1 0.73109700 0.73109700 0.50000000 1 Ce Ce3 1 0.26890300 0.26890300 0.00000000 1 Mg Mg4 1 0.52725300 0.23770100 0.39825200 1 Mg Mg5 1 0.47274700 0.76229900 0.89825200 1 Mg Mg6 1 0.73770100 0.97274700 0.14825200 1 Mg Mg7 1 0.26229900 0.02725300 0.64825200 1 Mg Mg8 1 0.76229900 0.47274700 0.10174800 1 Mg Mg9 1 0.23770100 0.52725300 0.60174800 1 Mg Mg10 1 0.97274700 0.73770100 0.85174800 1 Mg Mg11 1 0.02725300 0.26229900 0.35174800 1 H H12 1 0.53911400 0.46931900 0.62173800 1 H H13 1 0.46088600 0.53068100 0.12173800 1 H H14 1 0.96931900 0.96088600 0.37173800 1 H H15 1 0.03068100 0.03911400 0.87173800 1 H H16 1 0.53068100 0.46088600 0.87826200 1 H H17 1 0.46931900 0.53911400 0.37826200 1 H H18 1 0.96088600 0.96931900 0.62826200 1 H H19 1 0.03911400 0.03068100 0.12826200 1 H H20 1 0.57903800 0.06379600 0.56992400 1 H H21 1 0.42096200 0.93620400 0.06992400 1 H H22 1 0.56379600 0.92096200 0.31992400 1 H H23 1 0.43620400 0.07903800 0.81992400 1 H H24 1 0.93620400 0.42096200 0.93007600 1 H H25 1 0.06379600 0.57903800 0.43007600 1 H H26 1 0.92096200 0.56379600 0.68007600 1 H H27 1 0.07903800 0.43620400 0.18007600 1 H H28 1 0.80640900 0.34501100 0.49815400 1 H H29 1 0.19359100 0.65498900 0.99815400 1 H H30 1 0.84501100 0.69359100 0.24815400 1 H H31 1 0.15498900 0.30640900 0.74815400 1 H H32 1 0.65498900 0.19359100 0.00184600 1 H H33 1 0.34501100 0.80640900 0.50184600 1 H H34 1 0.69359100 0.84501100 0.75184600 1 H H35 1 0.30640900 0.15498900 0.25184600 1 H H36 1 0.25523000 0.74477000 0.75000000 1 H H37 1 0.74477000 0.25523000 0.25000000 1 H H38 1 0.24477000 0.24477000 0.50000000 1 H H39 1 0.75523000 0.75523000 0.00000000 1 " 1202683,mp-1202683,False,0.011298310300006165,-2.6238890876000003,1997,"# generated using pymatgen data_CaAl2Si3H6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60881587 _cell_length_b 9.91098631 _cell_length_c 10.07414247 _cell_angle_alpha 84.31190611 _cell_angle_beta 70.85203448 _cell_angle_gamma 72.41229136 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2Si3H6O13 _chemical_formula_sum 'Ca2 Al4 Si6 H12 O26' _cell_volume 594.21033686 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.38287800 0.43918400 0.03815600 1 Ca Ca1 1 0.17103400 0.93918400 0.46184400 1 Al Al2 1 0.41917200 0.56594400 0.31609400 1 Al Al3 1 0.48526600 0.06594400 0.18390600 1 Al Al4 1 0.31968900 0.40339700 0.67689900 1 Al Al5 1 0.74658700 0.90339700 0.82310100 1 Si Si6 1 0.75311500 0.49989900 0.48837600 1 Si Si7 1 0.99149100 0.99989900 0.01162400 1 Si Si8 1 0.41650200 0.80137100 0.08725300 1 Si Si9 1 0.25375500 0.30137100 0.41274700 1 Si Si10 1 0.34199700 0.16585800 0.91132300 1 Si Si11 1 0.00332000 0.66585800 0.58867700 1 H H12 1 0.87458300 0.55676600 0.19376700 1 H H13 1 0.81835000 0.05676600 0.30623300 1 H H14 1 0.97607600 0.65799400 0.07526900 1 H H15 1 0.80134500 0.15799400 0.42473100 1 H H16 1 0.89631400 0.31204300 0.93843800 1 H H17 1 0.58475300 0.81204300 0.56156200 1 H H18 1 0.83535900 0.46733900 0.88117900 1 H H19 1 0.46653900 0.96733900 0.61882100 1 H H20 1 0.30438000 0.71621500 0.86600500 1 H H21 1 0.92038600 0.21621500 0.63399500 1 H H22 1 0.45519800 0.58481800 0.76279900 1 H H23 1 0.96799700 0.08481800 0.73720100 1 O O24 1 0.67828400 0.53445600 0.34637400 1 O O25 1 0.77465900 0.03445600 0.15362600 1 O O26 1 0.55496700 0.46956000 0.62232800 1 O O27 1 0.92729500 0.96956000 0.87767200 1 O O28 1 0.41969200 0.64397600 0.15219900 1 O O29 1 0.32189200 0.14397600 0.34780100 1 O O30 1 0.30997300 0.32349800 0.84234900 1 O O31 1 0.90232200 0.82349800 0.65765100 1 O O32 1 0.21627400 0.68035000 0.45149500 1 O O33 1 0.41776900 0.18035000 0.04850500 1 O O34 1 0.34430700 0.29327100 0.54460000 1 O O35 1 0.63890800 0.79327100 0.95540000 1 O O36 1 0.35546300 0.40961200 0.29143200 1 O O37 1 0.39689500 0.90961200 0.20856800 1 O O38 1 0.07073500 0.54198300 0.69655000 1 O O39 1 0.51728500 0.04198300 0.80345000 1 O O40 1 0.97552800 0.36146900 0.46161600 1 O O41 1 0.18714300 0.86146900 0.03838400 1 O O42 1 0.81201400 0.63896800 0.52816100 1 O O43 1 0.09017600 0.13896800 0.97183900 1 O O44 1 0.00066100 0.55998600 0.10660300 1 O O45 1 0.85726500 0.05998600 0.39339700 1 O O46 1 0.77074000 0.39130100 0.92671800 1 O O47 1 0.44745800 0.89130100 0.57328200 1 O O48 1 0.37850900 0.61516300 0.86240600 1 O O49 1 0.99091500 0.11516300 0.63759400 1 " 20355,mp-20355,False,0.0,-0.7171447208333331,1997,"# generated using pymatgen data_Ce2CoSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03831389 _cell_length_b 8.03831389 _cell_length_c 4.10653400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999909 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2CoSi3 _chemical_formula_sum 'Ce4 Co2 Si6' _cell_volume 229.79256912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.50000000 0.00000000 1 Ce Ce1 1 0.00000000 0.50000000 0.00000000 1 Ce Ce2 1 0.50000000 0.00000000 0.00000000 1 Ce Ce3 1 0.00000000 0.00000000 0.00000000 1 Co Co4 1 0.33333300 0.66666700 0.50000000 1 Co Co5 1 0.66666700 0.33333300 0.50000000 1 Si Si6 1 0.83003400 0.66006800 0.50000000 1 Si Si7 1 0.16996600 0.83003400 0.50000000 1 Si Si8 1 0.66006800 0.83003400 0.50000000 1 Si Si9 1 0.16996600 0.33993200 0.50000000 1 Si Si10 1 0.83003400 0.16996600 0.50000000 1 Si Si11 1 0.33993200 0.16996600 0.50000000 1 " 562473,mp-562473,False,0.005603386111110886,-2.5237553385185185,1997,"# generated using pymatgen data_LiSn2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85335011 _cell_length_b 8.85335011 _cell_length_c 8.85335025 _cell_angle_alpha 59.31655872 _cell_angle_beta 59.31655872 _cell_angle_gamma 59.31655712 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn2(PO4)3 _chemical_formula_sum 'Li2 Sn4 P6 O24' _cell_volume 483.05542348 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.50000000 0.50000000 0.50000000 1 Sn Sn2 1 0.14291900 0.14291900 0.14291900 1 Sn Sn3 1 0.64291900 0.64291900 0.64291900 1 Sn Sn4 1 0.85708100 0.85708100 0.85708100 1 Sn Sn5 1 0.35708100 0.35708100 0.35708100 1 P P6 1 0.25000000 0.95570000 0.54430000 1 P P7 1 0.45570000 0.75000000 0.04430000 1 P P8 1 0.75000000 0.04430000 0.45570000 1 P P9 1 0.95570000 0.54430000 0.25000000 1 P P10 1 0.04430000 0.45570000 0.75000000 1 P P11 1 0.54430000 0.25000000 0.95570000 1 O O12 1 0.30407200 0.11289000 0.50958900 1 O O13 1 0.76655500 0.56001500 0.41369800 1 O O14 1 0.08630200 0.93998500 0.73344500 1 O O15 1 0.41369800 0.76655500 0.56001500 1 O O16 1 0.23344500 0.43998500 0.58630200 1 O O17 1 0.61289000 0.80407200 0.00958900 1 O O18 1 0.69592800 0.88711000 0.49041100 1 O O19 1 0.88711000 0.49041100 0.69592800 1 O O20 1 0.80407200 0.00958900 0.61289000 1 O O21 1 0.43998500 0.58630200 0.23344500 1 O O22 1 0.50958900 0.30407200 0.11289000 1 O O23 1 0.38711000 0.19592800 0.99041100 1 O O24 1 0.56001500 0.41369800 0.76655500 1 O O25 1 0.11289000 0.50958900 0.30407200 1 O O26 1 0.06001500 0.26655500 0.91369800 1 O O27 1 0.73344500 0.08630200 0.93998500 1 O O28 1 0.99041100 0.38711000 0.19592800 1 O O29 1 0.58630200 0.23344500 0.43998500 1 O O30 1 0.49041100 0.69592800 0.88711000 1 O O31 1 0.19592800 0.99041100 0.38711000 1 O O32 1 0.91369800 0.06001500 0.26655500 1 O O33 1 0.93998500 0.73344500 0.08630200 1 O O34 1 0.26655500 0.91369800 0.06001500 1 O O35 1 0.00958900 0.61289000 0.80407200 1 " 698310,mp-698310,False,2.0157182252499997,0.9989847855000015,1997,"# generated using pymatgen data_SnH2C4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.05284000 _cell_length_b 6.34716300 _cell_length_c 11.65852720 _cell_angle_alpha 63.57451331 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH2C4O3 _chemical_formula_sum 'Sn4 H8 C16 O12' _cell_volume 732.43577636 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.74943300 0.19202900 0.23344500 1 Sn Sn1 1 0.75056700 0.19202900 0.73344500 1 Sn Sn2 1 0.25056700 0.80797100 0.76655500 1 Sn Sn3 1 0.24943300 0.80797100 0.26655500 1 H H4 1 0.94080900 0.93292800 0.42357400 1 H H5 1 0.55919100 0.93292800 0.92357400 1 H H6 1 0.05919100 0.06707200 0.57642600 1 H H7 1 0.44080900 0.06707200 0.07642600 1 H H8 1 0.96405500 0.20282200 0.39079000 1 H H9 1 0.53594500 0.20282200 0.89079000 1 H H10 1 0.03594500 0.79717800 0.60921000 1 H H11 1 0.46405500 0.79717800 0.10921000 1 C C12 1 0.54665200 0.47191900 0.05465600 1 C C13 1 0.95334800 0.47191900 0.55465600 1 C C14 1 0.45334800 0.52808100 0.94534400 1 C C15 1 0.04665200 0.52808100 0.44534400 1 C C16 1 0.86262800 0.47778800 0.09183000 1 C C17 1 0.63737200 0.47778800 0.59183000 1 C C18 1 0.13737200 0.52221200 0.90817000 1 C C19 1 0.36262800 0.52221200 0.40817000 1 C C20 1 0.77142900 0.83927100 0.24482600 1 C C21 1 0.72857100 0.83927100 0.74482600 1 C C22 1 0.22857100 0.16072900 0.75517400 1 C C23 1 0.27142900 0.16072900 0.25517400 1 C C24 1 0.63343900 0.22793200 0.37827200 1 C C25 1 0.86656100 0.22793200 0.87827200 1 C C26 1 0.36656100 0.77206800 0.62172800 1 C C27 1 0.13343900 0.77206800 0.12172800 1 O O28 1 0.59494400 0.26788800 0.09537500 1 O O29 1 0.90505600 0.26788800 0.59537500 1 O O30 1 0.40505600 0.73211200 0.90462500 1 O O31 1 0.09494400 0.73211200 0.40462500 1 O O32 1 0.56869300 0.62187100 0.09352100 1 O O33 1 0.93130700 0.62187100 0.59352100 1 O O34 1 0.43130700 0.37812900 0.90647900 1 O O35 1 0.06869300 0.37812900 0.40647900 1 O O36 1 0.90856600 0.09292200 0.37630100 1 O O37 1 0.59143400 0.09292200 0.87630100 1 O O38 1 0.09143400 0.90707800 0.62369900 1 O O39 1 0.40856600 0.90707800 0.12369900 1 " 29108,mp-29108,False,0.0,-2.5487645785287367,1997,"# generated using pymatgen data_MnAs2F12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.50644310 _cell_length_b 9.50644310 _cell_length_c 9.50644310 _cell_angle_alpha 132.35553764 _cell_angle_beta 132.35553764 _cell_angle_gamma 69.66807018 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAs2F12 _chemical_formula_sum 'Mn2 As4 F24' _cell_volume 460.15602805 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.75000000 0.25000000 0.50000000 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 0.77894800 0.77894800 0.00000000 1 As As3 1 0.22105200 0.22105200 0.00000000 1 As As4 1 0.97105200 0.47105200 0.50000000 1 As As5 1 0.52894800 0.02894800 0.50000000 1 F F6 1 0.86598000 0.74101900 0.19856400 1 F F7 1 0.54245400 0.66741600 0.80143600 1 F F8 1 0.41741600 0.79245400 0.30143600 1 F F9 1 0.33258400 0.13402000 0.87503900 1 F F10 1 0.25898100 0.45754600 0.12496100 1 F F11 1 0.20754600 0.50898100 0.62496100 1 F F12 1 0.64834200 0.26657500 0.68580500 1 F F13 1 0.73342500 0.41923000 0.38176700 1 F F14 1 0.03746400 0.35165800 0.61823300 1 F F15 1 0.10165800 0.28746400 0.11823300 1 F F16 1 0.16923000 0.98342500 0.88176700 1 F F17 1 0.58077000 0.96253600 0.31419500 1 F F18 1 0.71253600 0.83077000 0.81419500 1 F F19 1 0.01657500 0.89834200 0.18580500 1 F F20 1 0.30084500 0.08515300 0.32268800 1 F F21 1 0.91484700 0.23753500 0.21569200 1 F F22 1 0.02184300 0.69915500 0.78430800 1 F F23 1 0.44915500 0.27184300 0.28430800 1 F F24 1 0.98753500 0.16484700 0.71569200 1 F F25 1 0.76246500 0.97815700 0.67731200 1 F F26 1 0.72815700 0.01246500 0.17731200 1 F F27 1 0.83515300 0.55084500 0.82268800 1 F F28 1 0.49101900 0.11598000 0.69856400 1 F F29 1 0.88402000 0.58258400 0.37503900 1 " 1202699,mp-1202699,False,0.17159607019230894,-2.659264728764368,1997,"# generated using pymatgen data_Na2Ti(SiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.21261028 _cell_length_b 15.21261028 _cell_length_c 5.30668764 _cell_angle_alpha 87.36802626 _cell_angle_beta 87.36802626 _cell_angle_gamma 33.50768156 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ti(SiO4)2 _chemical_formula_sum 'Na8 Ti4 Si8 O32' _cell_volume 677.18680846 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.96101100 0.35997000 0.60596700 1 Na Na1 1 0.35997000 0.96101100 0.10596700 1 Na Na2 1 0.03898900 0.64003000 0.39403300 1 Na Na3 1 0.64003000 0.03898900 0.89403300 1 Na Na4 1 0.66747200 0.33252800 0.25000000 1 Na Na5 1 0.33252800 0.66747200 0.75000000 1 Na Na6 1 0.92830600 0.07169400 0.75000000 1 Na Na7 1 0.07169400 0.92830600 0.25000000 1 Ti Ti8 1 0.76072200 0.57094000 0.12765300 1 Ti Ti9 1 0.57094000 0.76072200 0.62765300 1 Ti Ti10 1 0.23927800 0.42906000 0.87234700 1 Ti Ti11 1 0.42906000 0.23927800 0.37234700 1 Si Si12 1 0.85506900 0.67204900 0.76884200 1 Si Si13 1 0.67204900 0.85506900 0.26884200 1 Si Si14 1 0.14493100 0.32795100 0.23115800 1 Si Si15 1 0.32795100 0.14493100 0.73115800 1 Si Si16 1 0.99600200 0.19514000 0.07095900 1 Si Si17 1 0.19514000 0.99600200 0.57095900 1 Si Si18 1 0.00399800 0.80486000 0.92904100 1 Si Si19 1 0.80486000 0.00399800 0.42904100 1 O O20 1 0.22499300 0.20762900 0.99574800 1 O O21 1 0.20762900 0.22499300 0.49574800 1 O O22 1 0.77500700 0.79237100 0.00425200 1 O O23 1 0.79237100 0.77500700 0.50425200 1 O O24 1 0.95298500 0.47449200 0.23805300 1 O O25 1 0.47449200 0.95298500 0.73805300 1 O O26 1 0.04701500 0.52550800 0.76194700 1 O O27 1 0.52550800 0.04701500 0.26194700 1 O O28 1 0.88340800 0.37526300 0.01368700 1 O O29 1 0.37526300 0.88340800 0.51368700 1 O O30 1 0.11659200 0.62473700 0.98631300 1 O O31 1 0.62473700 0.11659200 0.48631300 1 O O32 1 0.90807700 0.17609600 0.07166700 1 O O33 1 0.17609600 0.90807700 0.57166700 1 O O34 1 0.09192300 0.82390400 0.92833300 1 O O35 1 0.82390400 0.09192300 0.42833300 1 O O36 1 0.70029700 0.57224900 0.43977900 1 O O37 1 0.57224900 0.70029700 0.93977900 1 O O38 1 0.29970300 0.42775100 0.56022100 1 O O39 1 0.42775100 0.29970300 0.06022100 1 O O40 1 0.08630800 0.13760500 0.34333800 1 O O41 1 0.13760500 0.08630800 0.84333800 1 O O42 1 0.91369200 0.86239500 0.65666200 1 O O43 1 0.86239500 0.91369200 0.15666200 1 O O44 1 0.79006000 0.62446700 0.78308200 1 O O45 1 0.62446700 0.79006000 0.28308200 1 O O46 1 0.20994000 0.37553300 0.21691800 1 O O47 1 0.37553300 0.20994000 0.71691800 1 O O48 1 0.60881000 0.48818100 0.57862600 1 O O49 1 0.48818100 0.60881000 0.07862600 1 O O50 1 0.39119000 0.51181900 0.42137400 1 O O51 1 0.51181900 0.39119000 0.92137400 1 " 6426,mp-6426,False,0.002241859999999818,-2.805099688512931,1997,"# generated using pymatgen data_Na2MgSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36355000 _cell_length_b 7.08203500 _cell_length_c 11.09409300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MgSiO4 _chemical_formula_sum 'Na8 Mg4 Si4 O16' _cell_volume 421.40744545 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.26545000 0.13032200 0.58739400 1 Na Na1 1 0.29246000 0.38414300 0.84219400 1 Na Na2 1 0.79246000 0.88414300 0.65780600 1 Na Na3 1 0.20754000 0.38414300 0.34219400 1 Na Na4 1 0.73455000 0.63032200 0.41260600 1 Na Na5 1 0.23455000 0.13032200 0.08739400 1 Na Na6 1 0.76545000 0.63032200 0.91260600 1 Na Na7 1 0.70754000 0.88414300 0.15780600 1 Mg Mg8 1 0.19803400 0.88035600 0.34267800 1 Mg Mg9 1 0.30196600 0.88035600 0.84267800 1 Mg Mg10 1 0.80196600 0.38035600 0.65732200 1 Mg Mg11 1 0.69803400 0.38035600 0.15732200 1 Si Si12 1 0.69544400 0.13242900 0.40540500 1 Si Si13 1 0.30455600 0.63242900 0.59459500 1 Si Si14 1 0.80455600 0.13242900 0.90540500 1 Si Si15 1 0.19544400 0.63242900 0.09459500 1 O O16 1 0.39134300 0.10216900 0.38881900 1 O O17 1 0.60865700 0.60216900 0.61118100 1 O O18 1 0.10865700 0.10216900 0.88881900 1 O O19 1 0.89134300 0.60216900 0.11118100 1 O O20 1 0.75449700 0.16141400 0.55085900 1 O O21 1 0.24550300 0.66141400 0.44914100 1 O O22 1 0.74550300 0.16141400 0.05085900 1 O O23 1 0.25449700 0.66141400 0.94914100 1 O O24 1 0.84012400 0.94204000 0.35506500 1 O O25 1 0.15987600 0.44204000 0.64493500 1 O O26 1 0.65987600 0.94204000 0.85506500 1 O O27 1 0.27793500 0.82312600 0.17186100 1 O O28 1 0.77793500 0.32312600 0.32813900 1 O O29 1 0.22206500 0.82312600 0.67186100 1 O O30 1 0.72206500 0.32312600 0.82813900 1 O O31 1 0.34012400 0.44204000 0.14493500 1 " 567628,mp-567628,False,0.0,-2.1162584303333336,1997,"# generated using pymatgen data_Rb2LiDyBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83643453 _cell_length_b 7.83643453 _cell_length_c 7.83643453 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiDyBr6 _chemical_formula_sum 'Rb2 Li1 Dy1 Br6' _cell_volume 340.28321847 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.25000000 0.25000000 1 Rb Rb1 1 0.75000000 0.75000000 0.75000000 1 Li Li2 1 0.50000000 0.50000000 0.50000000 1 Dy Dy3 1 0.00000000 0.00000000 0.00000000 1 Br Br4 1 0.74760500 0.25239500 0.25239500 1 Br Br5 1 0.25239500 0.25239500 0.74760500 1 Br Br6 1 0.74760500 0.25239500 0.74760500 1 Br Br7 1 0.25239500 0.74760500 0.25239500 1 Br Br8 1 0.74760500 0.74760500 0.25239500 1 Br Br9 1 0.25239500 0.74760500 0.74760500 1 " 562607,mp-562607,False,2.6899792911111042,-0.43082130777777805,1997,"# generated using pymatgen data_AlPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39426430 _cell_length_b 5.39426430 _cell_length_c 10.87933500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000362 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPO4 _chemical_formula_sum 'Al3 P3 O12' _cell_volume 274.15578101 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.50000000 0.83333300 1 Al Al1 1 0.50000000 0.00000000 0.50000000 1 Al Al2 1 0.50000000 0.50000000 0.16666700 1 P P3 1 0.50000000 0.50000000 0.66666700 1 P P4 1 0.00000000 0.50000000 0.33333300 1 P P5 1 0.50000000 0.00000000 0.00000000 1 O O6 1 0.56274100 0.26524500 0.26686000 1 O O7 1 0.73475500 0.29749600 0.60019400 1 O O8 1 0.26524500 0.70250400 0.60019400 1 O O9 1 0.26524500 0.56274100 0.06647300 1 O O10 1 0.56274100 0.29749600 0.39980600 1 O O11 1 0.29749600 0.56274100 0.93352700 1 O O12 1 0.43725900 0.73475500 0.26686000 1 O O13 1 0.73475500 0.43725900 0.06647300 1 O O14 1 0.43725900 0.70250400 0.39980600 1 O O15 1 0.70250400 0.43725900 0.93352700 1 O O16 1 0.70250400 0.26524500 0.73314000 1 O O17 1 0.29749600 0.73475500 0.73314000 1 " 29107,mp-29107,False,0.0,-0.6850658377777774,1997,"# generated using pymatgen data_Rb2Hg3Te4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41156800 _cell_length_b 12.61855500 _cell_length_c 14.90287800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Hg3Te4 _chemical_formula_sum 'Rb8 Hg12 Te16' _cell_volume 1393.76600881 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.83535900 0.63541900 0.95832800 1 Rb Rb1 1 0.83535900 0.36458100 0.54167200 1 Rb Rb2 1 0.66464100 0.13541900 0.04167200 1 Rb Rb3 1 0.66464100 0.86458100 0.45832800 1 Rb Rb4 1 0.16464100 0.36458100 0.04167200 1 Rb Rb5 1 0.16464100 0.63541900 0.45832800 1 Rb Rb6 1 0.33535900 0.86458100 0.95832800 1 Rb Rb7 1 0.33535900 0.13541900 0.54167200 1 Hg Hg8 1 0.10103000 0.00000000 0.75000000 1 Hg Hg9 1 0.39897000 0.50000000 0.25000000 1 Hg Hg10 1 0.89897000 0.00000000 0.25000000 1 Hg Hg11 1 0.60103000 0.50000000 0.75000000 1 Hg Hg12 1 0.16044200 0.65893100 0.74574500 1 Hg Hg13 1 0.16044200 0.34106900 0.75425500 1 Hg Hg14 1 0.33955800 0.15893100 0.25425500 1 Hg Hg15 1 0.33955800 0.84106900 0.24574500 1 Hg Hg16 1 0.83955800 0.34106900 0.25425500 1 Hg Hg17 1 0.83955800 0.65893100 0.24574500 1 Hg Hg18 1 0.66044200 0.84106900 0.74574500 1 Hg Hg19 1 0.66044200 0.15893100 0.75425500 1 Te Te20 1 0.35505700 0.57838900 0.88775700 1 Te Te21 1 0.35505700 0.42161100 0.61224300 1 Te Te22 1 0.14494300 0.07838900 0.11224300 1 Te Te23 1 0.14494300 0.92161100 0.38775700 1 Te Te24 1 0.83041200 0.34641300 0.84188800 1 Te Te25 1 0.83041200 0.65358700 0.65811200 1 Te Te26 1 0.66958800 0.84641300 0.15811200 1 Te Te27 1 0.66958800 0.15358700 0.34188800 1 Te Te28 1 0.16958800 0.65358700 0.15811200 1 Te Te29 1 0.16958800 0.34641300 0.34188800 1 Te Te30 1 0.33041200 0.15358700 0.84188800 1 Te Te31 1 0.33041200 0.84641300 0.65811200 1 Te Te32 1 0.85505700 0.07838900 0.61224300 1 Te Te33 1 0.85505700 0.92161100 0.88775700 1 Te Te34 1 0.64494300 0.57838900 0.38775700 1 Te Te35 1 0.64494300 0.42161100 0.11224300 1 " 29103,mp-29103,False,0.0,-1.815322296321839,1997,"# generated using pymatgen data_CsAlBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.74920600 _cell_length_b 10.24308200 _cell_length_c 12.59472600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAlBr4 _chemical_formula_sum 'Cs4 Al4 Br16' _cell_volume 999.71585369 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.32532200 0.67917900 1 Cs Cs1 1 0.75000000 0.67467800 0.32082100 1 Cs Cs2 1 0.75000000 0.82532200 0.82082100 1 Cs Cs3 1 0.25000000 0.17467800 0.17917900 1 Al Al4 1 0.25000000 0.69302800 0.07090600 1 Al Al5 1 0.25000000 0.80697200 0.57090600 1 Al Al6 1 0.75000000 0.19302800 0.42909400 1 Al Al7 1 0.75000000 0.30697200 0.92909400 1 Br Br8 1 0.50751000 0.32818600 0.41734300 1 Br Br9 1 0.99249000 0.17181400 0.91734300 1 Br Br10 1 0.49249000 0.82818600 0.08265700 1 Br Br11 1 0.00751000 0.67181400 0.58265700 1 Br Br12 1 0.25000000 0.58237100 0.91090600 1 Br Br13 1 0.75000000 0.41762900 0.08909400 1 Br Br14 1 0.75000000 0.08237100 0.58909400 1 Br Br15 1 0.25000000 0.91762900 0.41090600 1 Br Br16 1 0.25000000 0.55272700 0.21613100 1 Br Br17 1 0.75000000 0.44727300 0.78386900 1 Br Br18 1 0.75000000 0.05272700 0.28386900 1 Br Br19 1 0.25000000 0.94727300 0.71613100 1 Br Br20 1 0.00751000 0.82818600 0.08265700 1 Br Br21 1 0.50751000 0.17181400 0.91734300 1 Br Br22 1 0.99249000 0.32818600 0.41734300 1 Br Br23 1 0.49249000 0.67181400 0.58265700 1 " 28447,mp-28447,False,0.0,-1.7052333550000003,1997,"# generated using pymatgen data_Mg(BiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93234800 _cell_length_b 4.93234800 _cell_length_c 9.93245900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(BiO3)2 _chemical_formula_sum 'Mg2 Bi4 O12' _cell_volume 241.63742665 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 0.50000000 0.50000000 1 Bi Bi2 1 0.50000000 0.50000000 0.83295600 1 Bi Bi3 1 0.00000000 0.00000000 0.33295600 1 Bi Bi4 1 0.50000000 0.50000000 0.16704400 1 Bi Bi5 1 0.00000000 0.00000000 0.66704400 1 O O6 1 0.69121400 0.69121400 0.66424400 1 O O7 1 0.30878600 0.30878600 0.66424400 1 O O8 1 0.69121400 0.69121400 0.33575600 1 O O9 1 0.19121400 0.80878600 0.16424400 1 O O10 1 0.80878600 0.19121400 0.16424400 1 O O11 1 0.80878600 0.19121400 0.83575600 1 O O12 1 0.30264700 0.30264700 0.00000000 1 O O13 1 0.19735300 0.80264700 0.50000000 1 O O14 1 0.80264700 0.19735300 0.50000000 1 O O15 1 0.69735300 0.69735300 0.00000000 1 O O16 1 0.30878600 0.30878600 0.33575600 1 O O17 1 0.19121400 0.80878600 0.83575600 1 " 571457,mp-571457,False,0.0,-0.2826252176190473,1997,"# generated using pymatgen data_Ti4NiBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90744134 _cell_length_b 7.90744134 _cell_length_c 7.90744134 _cell_angle_alpha 95.29095621 _cell_angle_beta 95.29095621 _cell_angle_gamma 144.64407466 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4NiBi2 _chemical_formula_sum 'Ti8 Ni2 Bi4' _cell_volume 272.59554251 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.80333800 0.91862600 0.72196400 1 Ti Ti1 1 0.91862600 0.19666200 0.11528800 1 Ti Ti2 1 0.58137400 0.69666200 0.27803600 1 Ti Ti3 1 0.69666200 0.41862600 0.11528800 1 Ti Ti4 1 0.08137400 0.80333800 0.88471200 1 Ti Ti5 1 0.19666200 0.08137400 0.27803600 1 Ti Ti6 1 0.30333800 0.58137400 0.88471200 1 Ti Ti7 1 0.41862600 0.30333800 0.72196400 1 Ni Ni8 1 0.25000000 0.25000000 0.00000000 1 Ni Ni9 1 0.75000000 0.75000000 0.00000000 1 Bi Bi10 1 0.86049000 0.63951000 0.50000000 1 Bi Bi11 1 0.13951000 0.36049000 0.50000000 1 Bi Bi12 1 0.36049000 0.86049000 0.22098000 1 Bi Bi13 1 0.63951000 0.13951000 0.77902000 1 " 1196015,mp-1196015,False,0.0,-1.0433745830244252,1997,"# generated using pymatgen data_Cs2PAuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15408800 _cell_length_b 7.29065100 _cell_length_c 20.45837400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PAuS4 _chemical_formula_sum 'Cs8 P4 Au4 S16' _cell_volume 1067.06702885 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.79082200 0.25000000 0.51552800 1 Cs Cs1 1 0.20917800 0.75000000 0.48447200 1 Cs Cs2 1 0.79082200 0.75000000 0.98447200 1 Cs Cs3 1 0.20917800 0.25000000 0.01552800 1 Cs Cs4 1 0.40619700 0.25000000 0.33411700 1 Cs Cs5 1 0.59380300 0.75000000 0.66588300 1 Cs Cs6 1 0.40619700 0.75000000 0.16588300 1 Cs Cs7 1 0.59380300 0.25000000 0.83411700 1 P P8 1 0.27650200 0.25000000 0.61373900 1 P P9 1 0.72349800 0.75000000 0.38626100 1 P P10 1 0.27650200 0.75000000 0.88626100 1 P P11 1 0.72349800 0.25000000 0.11373900 1 Au Au12 1 0.12126400 0.00000000 0.75000000 1 Au Au13 1 0.87873600 0.50000000 0.25000000 1 Au Au14 1 0.87873600 0.00000000 0.25000000 1 Au Au15 1 0.12126400 0.50000000 0.75000000 1 S S16 1 0.52576800 0.25000000 0.66035600 1 S S17 1 0.47423200 0.75000000 0.33964400 1 S S18 1 0.52576800 0.75000000 0.83964400 1 S S19 1 0.47423200 0.25000000 0.16035600 1 S S20 1 0.12134800 0.01269300 0.63664200 1 S S21 1 0.87865200 0.51269300 0.36335800 1 S S22 1 0.12134800 0.98730700 0.86335800 1 S S23 1 0.87865200 0.48730700 0.13664200 1 S S24 1 0.87865200 0.98730700 0.36335800 1 S S25 1 0.12134800 0.48730700 0.63664200 1 S S26 1 0.87865200 0.01269300 0.13664200 1 S S27 1 0.12134800 0.51269300 0.86335800 1 S S28 1 0.29020600 0.25000000 0.51442200 1 S S29 1 0.70979400 0.75000000 0.48557800 1 S S30 1 0.29020600 0.75000000 0.98557800 1 S S31 1 0.70979400 0.25000000 0.01442200 1 " 9509,mp-9509,False,0.0,-1.0163734777291666,1997,"# generated using pymatgen data_K2PAuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88299800 _cell_length_b 6.74274700 _cell_length_c 9.58434287 _cell_angle_alpha 86.81689895 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PAuS4 _chemical_formula_sum 'K4 P2 Au2 S8' _cell_volume 444.12609991 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.48048900 0.16295400 1 K K1 1 0.75000000 0.51951100 0.83704600 1 K K2 1 0.25000000 0.79658900 0.53932800 1 K K3 1 0.75000000 0.20341100 0.46067200 1 P P4 1 0.75000000 0.73248100 0.27990800 1 P P5 1 0.25000000 0.26751900 0.72009200 1 Au Au6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.50000000 0.00000000 0.00000000 1 S S8 1 0.25000000 0.30421800 0.50894800 1 S S9 1 0.75000000 0.69578200 0.49105200 1 S S10 1 0.25000000 0.52122800 0.82360900 1 S S11 1 0.75000000 0.47877200 0.17639100 1 S S12 1 0.50091800 0.09835100 0.76361600 1 S S13 1 0.00091800 0.90164900 0.23638400 1 S S14 1 0.99908200 0.09835100 0.76361600 1 S S15 1 0.49908200 0.90164900 0.23638400 1 " 19967,mp-19967,False,0.016248343747946592,-0.527324160143678,1997,"# generated using pymatgen data_LuMnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01226200 _cell_length_b 6.79223700 _cell_length_c 7.53004300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuMnSi _chemical_formula_sum 'Lu4 Mn4 Si4' _cell_volume 205.21049695 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.25000000 0.51428500 0.18537500 1 Lu Lu1 1 0.75000000 0.48571500 0.81462500 1 Lu Lu2 1 0.25000000 0.01428500 0.31462500 1 Lu Lu3 1 0.75000000 0.98571500 0.68537500 1 Mn Mn4 1 0.75000000 0.85931900 0.05837300 1 Mn Mn5 1 0.25000000 0.14068100 0.94162700 1 Mn Mn6 1 0.75000000 0.35931900 0.44162700 1 Mn Mn7 1 0.25000000 0.64068100 0.55837300 1 Si Si8 1 0.25000000 0.78428200 0.88551100 1 Si Si9 1 0.75000000 0.21571800 0.11448900 1 Si Si10 1 0.25000000 0.28428200 0.61448900 1 Si Si11 1 0.75000000 0.71571800 0.38551100 1 " 557579,mp-557579,False,0.2797675350000004,-2.1348409490625,1997,"# generated using pymatgen data_LaS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07959224 _cell_length_b 4.07959224 _cell_length_c 18.01561700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.05549416 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaS _chemical_formula_sum 'La4 S4' _cell_volume 299.83508562 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.82442700 0.17557300 0.17857600 1 La La1 1 0.17557300 0.82442700 0.82142400 1 La La2 1 0.67557300 0.32442700 0.67857600 1 La La3 1 0.32442700 0.67557300 0.32142400 1 S S4 1 0.32452000 0.67548000 0.15889200 1 S S5 1 0.67548000 0.32452000 0.84110800 1 S S6 1 0.17548000 0.82452000 0.65889200 1 S S7 1 0.82452000 0.17548000 0.34110800 1 " 560760,mp-560760,False,0.0,-2.0370045822435903,1997,"# generated using pymatgen data_Tl4V5CdClO15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.27444200 _cell_length_b 9.27444200 _cell_length_c 5.71441900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl4V5CdClO15 _chemical_formula_sum 'Tl4 V5 Cd1 Cl1 O15' _cell_volume 491.52731839 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.83418700 0.31321900 0.92012200 1 Tl Tl1 1 0.16581300 0.68678100 0.92012200 1 Tl Tl2 1 0.68678100 0.83418700 0.92012200 1 Tl Tl3 1 0.31321900 0.16581300 0.92012200 1 V V4 1 0.85651700 0.61943000 0.44698400 1 V V5 1 0.38057000 0.85651700 0.44698400 1 V V6 1 0.61943000 0.14348300 0.44698400 1 V V7 1 0.50000000 0.50000000 0.47174900 1 V V8 1 0.14348300 0.38057000 0.44698400 1 Cd Cd9 1 0.00000000 0.00000000 0.48917300 1 Cl Cl10 1 0.00000000 0.00000000 0.03416600 1 O O11 1 0.14531200 0.37563600 0.15480700 1 O O12 1 0.00000000 0.50000000 0.55063400 1 O O13 1 0.37563600 0.85468800 0.15480700 1 O O14 1 0.85468800 0.62436400 0.15480700 1 O O15 1 0.11640000 0.21128900 0.56053900 1 O O16 1 0.78871100 0.11640000 0.56053900 1 O O17 1 0.44788400 0.69055100 0.55958100 1 O O18 1 0.88360000 0.78871100 0.56053900 1 O O19 1 0.55211600 0.30944900 0.55958100 1 O O20 1 0.30944900 0.44788400 0.55958100 1 O O21 1 0.62436400 0.14531200 0.15480700 1 O O22 1 0.50000000 0.00000000 0.55063400 1 O O23 1 0.69055100 0.55211600 0.55958100 1 O O24 1 0.21128900 0.88360000 0.56053900 1 O O25 1 0.50000000 0.50000000 0.18855100 1 " 697671,mp-697671,False,0.0,-0.49132527641025603,1997,"# generated using pymatgen data_Ba6Mg7H26 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.02518382 _cell_length_b 10.02518382 _cell_length_c 10.02518382 _cell_angle_alpha 146.29099498 _cell_angle_beta 106.62878015 _cell_angle_gamma 83.22119654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Mg7H26 _chemical_formula_sum 'Ba6 Mg7 H26' _cell_volume 521.96830349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.90610600 0.64731300 0.25879300 1 Ba Ba1 1 0.09389400 0.35268700 0.74120700 1 Ba Ba2 1 0.61148000 0.35268700 0.25879300 1 Ba Ba3 1 0.38852000 0.64731300 0.74120700 1 Ba Ba4 1 0.64417200 0.14417200 0.50000000 1 Ba Ba5 1 0.35582800 0.85582800 0.50000000 1 Mg Mg6 1 0.78165200 0.78165200 0.00000000 1 Mg Mg7 1 0.21834800 0.21834800 0.00000000 1 Mg Mg8 1 0.25799800 0.00000000 0.25799800 1 Mg Mg9 1 0.74200200 0.00000000 0.74200200 1 Mg Mg10 1 0.00000000 0.25492200 0.25492200 1 Mg Mg11 1 0.00000000 0.74507800 0.74507800 1 Mg Mg12 1 0.50000000 0.50000000 0.00000000 1 H H13 1 0.86703200 0.98631300 0.34393100 1 H H14 1 0.13296800 0.47689900 0.11928100 1 H H15 1 0.35761800 0.01368700 0.88071900 1 H H16 1 0.64238200 0.52310100 0.65606900 1 H H17 1 0.13296800 0.01368700 0.65606900 1 H H18 1 0.86703200 0.52310100 0.88071900 1 H H19 1 0.64238200 0.98631300 0.11928100 1 H H20 1 0.35761800 0.47689900 0.34393100 1 H H21 1 0.38553600 0.24919200 0.63472800 1 H H22 1 0.61446400 0.24919200 0.86365600 1 H H23 1 0.38553600 0.75080800 0.13634400 1 H H24 1 0.61446400 0.75080800 0.36527200 1 H H25 1 0.16241500 0.26546800 0.42788300 1 H H26 1 0.83758500 0.26546800 0.10305300 1 H H27 1 0.16241500 0.73453200 0.89694700 1 H H28 1 0.83758500 0.73453200 0.57211700 1 H H29 1 0.14752200 0.87231600 0.27520600 1 H H30 1 0.85247800 0.12768400 0.72479400 1 H H31 1 0.40289000 0.12768400 0.27520600 1 H H32 1 0.59711000 0.87231600 0.72479400 1 H H33 1 0.91008600 0.41008600 0.50000000 1 H H34 1 0.08991400 0.58991400 0.50000000 1 H H35 1 0.91338500 0.91338500 0.00000000 1 H H36 1 0.08661500 0.08661500 0.00000000 1 H H37 1 0.62955100 0.62955100 0.00000000 1 H H38 1 0.37044900 0.37044900 0.00000000 1 " 733844,mp-733844,False,0.0,-2.3641267455189325,1997,"# generated using pymatgen data_Na3GaP2H2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.59792072 _cell_length_b 8.59792072 _cell_length_c 7.14522838 _cell_angle_alpha 84.03025792 _cell_angle_beta 84.03025792 _cell_angle_gamma 49.79659779 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3GaP2H2O9 _chemical_formula_sum 'Na6 Ga2 P4 H4 O18' _cell_volume 400.76042880 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.76436700 0.23563300 0.00000000 1 Na Na1 1 0.23563300 0.76436700 0.00000000 1 Na Na2 1 0.61063000 0.61063000 0.29323800 1 Na Na3 1 0.38937000 0.38937000 0.70676200 1 Na Na4 1 0.00000000 0.50000000 0.50000000 1 Na Na5 1 0.50000000 0.00000000 0.50000000 1 Ga Ga6 1 0.00000000 0.50000000 0.00000000 1 Ga Ga7 1 0.50000000 0.00000000 0.00000000 1 P P8 1 0.37889600 0.37889600 0.22706100 1 P P9 1 0.62110400 0.62110400 0.77293900 1 P P10 1 0.11812800 0.11812800 0.29658100 1 P P11 1 0.88187200 0.88187200 0.70341900 1 H H12 1 0.05881100 0.05881100 0.60360500 1 H H13 1 0.94118900 0.94118900 0.39639500 1 H H14 1 0.18811200 0.18811200 0.82332100 1 H H15 1 0.81188800 0.81188800 0.17667900 1 O O16 1 0.47708800 0.47708800 0.21828600 1 O O17 1 0.52291200 0.52291200 0.78171400 1 O O18 1 0.33268800 0.33268800 0.42828500 1 O O19 1 0.66731200 0.66731200 0.57171500 1 O O20 1 0.17506400 0.52985400 0.11712400 1 O O21 1 0.52985400 0.17506400 0.11712400 1 O O22 1 0.82493600 0.47014600 0.88287600 1 O O23 1 0.47014600 0.82493600 0.88287600 1 O O24 1 0.99097400 0.34653900 0.23376200 1 O O25 1 0.34653900 0.99097400 0.23376200 1 O O26 1 0.00902600 0.65346100 0.76623800 1 O O27 1 0.65346100 0.00902600 0.76623800 1 O O28 1 0.02643800 0.02643800 0.23960800 1 O O29 1 0.97356200 0.97356200 0.76039200 1 O O30 1 0.11677000 0.11677100 0.52233000 1 O O31 1 0.88323000 0.88323000 0.47767000 1 O O32 1 0.24160400 0.24160400 0.88160700 1 O O33 1 0.75839600 0.75839600 0.11839300 1 " 570106,mp-570106,False,0.0,-2.2483985152272723,1997,"# generated using pymatgen data_Yb(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.85057118 _cell_length_b 12.85057118 _cell_length_c 12.85057118 _cell_angle_alpha 126.53604694 _cell_angle_beta 126.53604694 _cell_angle_gamma 79.00888256 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(AlCl4)2 _chemical_formula_sum 'Yb4 Al8 Cl32' _cell_volume 1325.19049864 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.75000000 0.50000000 1 Yb Yb1 1 0.50000000 0.50000000 0.00000000 1 Yb Yb2 1 0.00000000 0.00000000 0.00000000 1 Yb Yb3 1 0.75000000 0.25000000 0.50000000 1 Al Al4 1 0.62500000 0.84963500 0.72463500 1 Al Al5 1 0.12500000 0.40036500 0.77536500 1 Al Al6 1 0.09963500 0.37500000 0.22463500 1 Al Al7 1 0.12500000 0.90036500 0.27536500 1 Al Al8 1 0.15036500 0.87500000 0.77536500 1 Al Al9 1 0.62500000 0.34963500 0.22463500 1 Al Al10 1 0.59963500 0.37500000 0.72463500 1 Al Al11 1 0.65036500 0.87500000 0.27536500 1 Cl Cl12 1 0.99765500 0.52933400 0.28297200 1 Cl Cl13 1 0.13166500 0.93343800 0.63853500 1 Cl Cl14 1 0.77933400 0.74765500 0.78297200 1 Cl Cl15 1 0.49765500 0.21468400 0.46832100 1 Cl Cl16 1 0.79490300 0.43343800 0.80177300 1 Cl Cl17 1 0.63166500 0.99313000 0.19822700 1 Cl Cl18 1 0.24313000 0.38166500 0.69822700 1 Cl Cl19 1 0.00687000 0.20509700 0.63853500 1 Cl Cl20 1 0.75234500 0.72066600 0.21702800 1 Cl Cl21 1 0.24636300 0.71468400 0.71702800 1 Cl Cl22 1 0.27933400 0.49636300 0.03167900 1 Cl Cl23 1 0.11833500 0.25687000 0.30177300 1 Cl Cl24 1 0.45509700 0.75687000 0.13853500 1 Cl Cl25 1 0.97066600 0.50234500 0.71702800 1 Cl Cl26 1 0.78531600 0.25363700 0.28297200 1 Cl Cl27 1 0.29490300 0.49313000 0.36146500 1 Cl Cl28 1 0.46468400 0.24765500 0.96832100 1 Cl Cl29 1 0.18343800 0.88166500 0.13853500 1 Cl Cl30 1 0.74313000 0.04490300 0.86146500 1 Cl Cl31 1 0.06656200 0.70509700 0.19822700 1 Cl Cl32 1 0.68343800 0.54490300 0.30177300 1 Cl Cl33 1 0.61833500 0.31656200 0.86146500 1 Cl Cl34 1 0.74636300 0.02933400 0.53167900 1 Cl Cl35 1 0.50687000 0.86833500 0.80177300 1 Cl Cl36 1 0.47066600 0.75363700 0.46832100 1 Cl Cl37 1 0.00363700 0.22066600 0.96832100 1 Cl Cl38 1 0.28531600 0.00234500 0.53167900 1 Cl Cl39 1 0.56656200 0.36833500 0.36146500 1 Cl Cl40 1 0.96468400 0.99636300 0.21702800 1 Cl Cl41 1 0.25234500 0.03531600 0.03167900 1 Cl Cl42 1 0.50363700 0.53531600 0.78297200 1 Cl Cl43 1 0.95509700 0.81656200 0.69822700 1 " 556693,mp-556693,False,0.04820467767543857,-1.0549258539144741,1997,"# generated using pymatgen data_Te3W2Se4(Cl4O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49063065 _cell_length_b 8.49063065 _cell_length_c 15.47213838 _cell_angle_alpha 81.40803720 _cell_angle_beta 81.40803720 _cell_angle_gamma 81.99163298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te3W2Se4(Cl4O)2 _chemical_formula_sum 'Te6 W4 Se8 Cl16 O4' _cell_volume 1082.66741200 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.86393400 0.03437700 0.15514500 1 Te Te1 1 0.86669700 0.14474600 0.84943100 1 Te Te2 1 0.03700500 0.75695900 0.96026000 1 Te Te3 1 0.03437700 0.86393400 0.65514500 1 Te Te4 1 0.14474600 0.86669700 0.34943100 1 Te Te5 1 0.75695900 0.03700500 0.46026000 1 W W6 1 0.46340000 0.44417500 0.28471300 1 W W7 1 0.45684700 0.43921900 0.03535500 1 W W8 1 0.43921900 0.45684700 0.53535500 1 W W9 1 0.44417500 0.46340000 0.78471300 1 Se Se10 1 0.86499600 0.77996400 0.38125100 1 Se Se11 1 0.12224500 0.03729400 0.92979600 1 Se Se12 1 0.02385800 0.14562200 0.68904100 1 Se Se13 1 0.03729400 0.12224500 0.42979600 1 Se Se14 1 0.77996400 0.86499600 0.88125100 1 Se Se15 1 0.75223900 0.88028800 0.62083400 1 Se Se16 1 0.14562200 0.02385800 0.18904100 1 Se Se17 1 0.88028800 0.75223900 0.12083400 1 Cl Cl18 1 0.42563100 0.16217100 0.31216500 1 Cl Cl19 1 0.47672500 0.73785000 0.49856200 1 Cl Cl20 1 0.73785000 0.47672500 0.99856200 1 Cl Cl21 1 0.74721300 0.37146500 0.26747300 1 Cl Cl22 1 0.39910600 0.17934100 0.55817700 1 Cl Cl23 1 0.50415700 0.72124500 0.25325400 1 Cl Cl24 1 0.37698100 0.72765000 0.01858800 1 Cl Cl25 1 0.16217100 0.42563100 0.81216500 1 Cl Cl26 1 0.52869400 0.15608400 0.04208000 1 Cl Cl27 1 0.17934100 0.39910600 0.05817700 1 Cl Cl28 1 0.72124500 0.50415700 0.75325400 1 Cl Cl29 1 0.72765000 0.37698100 0.51858800 1 Cl Cl30 1 0.37146500 0.74721300 0.76747300 1 Cl Cl31 1 0.17556200 0.52461300 0.29347600 1 Cl Cl32 1 0.52461300 0.17556200 0.79347600 1 Cl Cl33 1 0.15608400 0.52869400 0.54208000 1 O O34 1 0.46411700 0.43706000 0.15729300 1 O O35 1 0.45249600 0.44949300 0.40722900 1 O O36 1 0.43706000 0.46411700 0.65729300 1 O O37 1 0.44949300 0.45249600 0.90722900 1 " 1080020,mp-1080020,False,0.1959445352083362,-1.8028172933333337,1997,"# generated using pymatgen data_LiMoO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48602393 _cell_length_b 5.48602393 _cell_length_c 4.99649694 _cell_angle_alpha 81.43535083 _cell_angle_beta 81.43535083 _cell_angle_gamma 32.94406059 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoO2 _chemical_formula_sum 'Li2 Mo2 O4' _cell_volume 80.78576969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Mo Mo2 1 0.24697700 0.24697700 0.21654200 1 Mo Mo3 1 0.75302300 0.75302300 0.78345800 1 O O4 1 0.38617100 0.38617100 0.85859500 1 O O5 1 0.61382900 0.61382900 0.14140500 1 O O6 1 0.14059700 0.14059700 0.62907900 1 O O7 1 0.85940300 0.85940300 0.37092100 1 " 556689,mp-556689,False,0.0,-3.807335949595238,1997,"# generated using pymatgen data_KZrF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50441900 _cell_length_b 8.62215707 _cell_length_c 10.91779745 _cell_angle_alpha 75.21117542 _cell_angle_beta 71.72643609 _cell_angle_gamma 66.21246913 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZrF5 _chemical_formula_sum 'K6 Zr6 F30' _cell_volume 607.03707572 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.71625600 0.50622000 0.76715800 1 K K1 1 0.74547100 0.15717500 0.07157600 1 K K2 1 0.22320700 0.17758100 0.57905000 1 K K3 1 0.77679300 0.82241900 0.42095000 1 K K4 1 0.25452900 0.84282500 0.92842400 1 K K5 1 0.28374400 0.49378000 0.23284200 1 Zr Zr6 1 0.76619100 0.65919400 0.08065600 1 Zr Zr7 1 0.74043000 0.33323100 0.43128100 1 Zr Zr8 1 0.25957000 0.66676900 0.56871900 1 Zr Zr9 1 0.28120700 0.97194800 0.25493200 1 Zr Zr10 1 0.23380900 0.34080600 0.91934400 1 Zr Zr11 1 0.71879300 0.02805200 0.74506800 1 F F12 1 0.62891100 0.12747900 0.55618400 1 F F13 1 0.97974100 0.72091700 0.11230100 1 F F14 1 0.32615100 0.12726800 0.06074000 1 F F15 1 0.81973300 0.24128000 0.62247600 1 F F16 1 0.03565200 0.57700100 0.59820400 1 F F17 1 0.38997600 0.11485600 0.80172900 1 F F18 1 0.00849800 0.11229100 0.38693800 1 F F19 1 0.66421400 0.51043600 0.02411500 1 F F20 1 0.57874200 0.23569800 0.86128500 1 F F21 1 0.68520500 0.24544700 0.29870900 1 F F22 1 0.99185000 0.59777700 0.89809100 1 F F23 1 0.05963100 0.99157000 0.17736500 1 F F24 1 0.61002400 0.88514400 0.19827100 1 F F25 1 0.59242700 0.55779200 0.53539400 1 F F26 1 0.34514600 0.16552900 0.28255400 1 F F27 1 0.40757300 0.44220800 0.46460600 1 F F28 1 0.67384900 0.87273200 0.93926000 1 F F29 1 0.02025900 0.27908300 0.88769900 1 F F30 1 0.00815000 0.40222300 0.10190900 1 F F31 1 0.18026700 0.75872000 0.37752400 1 F F32 1 0.65485400 0.83447100 0.71744600 1 F F33 1 0.68522000 0.55219200 0.27672900 1 F F34 1 0.99150200 0.88770900 0.61306200 1 F F35 1 0.42125800 0.76430200 0.13871500 1 F F36 1 0.31478000 0.44780800 0.72327100 1 F F37 1 0.96434800 0.42299900 0.40179600 1 F F38 1 0.94036900 0.00843000 0.82263500 1 F F39 1 0.33578600 0.48956400 0.97588500 1 F F40 1 0.31479500 0.75455300 0.70129100 1 F F41 1 0.37108900 0.87252100 0.44381600 1 " 3077,mp-3077,False,0.0,-0.6582420266666672,1997,"# generated using pymatgen data_SmAlGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93963713 _cell_length_b 7.93963713 _cell_length_c 7.93963713 _cell_angle_alpha 149.13224182 _cell_angle_beta 149.13224182 _cell_angle_gamma 44.21668922 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmAlGe _chemical_formula_sum 'Sm2 Al2 Ge2' _cell_volume 131.36213113 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.33498000 0.33498000 0.00000000 1 Sm Sm1 1 0.08498000 0.58498000 0.50000000 1 Al Al2 1 0.91908800 0.91908800 0.00000000 1 Al Al3 1 0.66908800 0.16908800 0.50000000 1 Ge Ge4 1 0.50353200 0.00353200 0.50000000 1 Ge Ge5 1 0.75353200 0.75353200 0.00000000 1 " 697253,mp-697253,False,0.0,-1.2778077149999991,1997,"# generated using pymatgen data_SiH12C2(NF)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34302716 _cell_length_b 7.34302716 _cell_length_c 6.25315057 _cell_angle_alpha 69.17220450 _cell_angle_beta 69.17220450 _cell_angle_gamma 59.76569175 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH12C2(NF)6 _chemical_formula_sum 'Si1 H12 C2 N6 F6' _cell_volume 265.68524518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.45425100 0.01151700 0.74902000 1 H H2 1 0.01151700 0.45425100 0.74902000 1 H H3 1 0.54574900 0.98848300 0.25098000 1 H H4 1 0.98848300 0.54574900 0.25098000 1 H H5 1 0.69482600 0.01244900 0.74229200 1 H H6 1 0.01244900 0.69482600 0.74229200 1 H H7 1 0.30517400 0.98755100 0.25770800 1 H H8 1 0.98755100 0.30517400 0.25770800 1 H H9 1 0.69420300 0.45505100 0.74907500 1 H H10 1 0.45505100 0.69420300 0.74907500 1 H H11 1 0.30579700 0.54494900 0.25092500 1 H H12 1 0.54494900 0.30579700 0.25092500 1 C C13 1 0.72419500 0.72419500 0.72807500 1 C C14 1 0.27580500 0.27580500 0.27192500 1 N N15 1 0.61953500 0.61953500 0.72451800 1 N N16 1 0.38046500 0.38046500 0.27548200 1 N N17 1 0.61855500 0.93557500 0.72594300 1 N N18 1 0.93557500 0.61855500 0.72594300 1 N N19 1 0.38144500 0.06442500 0.27405700 1 N N20 1 0.06442500 0.38144500 0.27405700 1 F F21 1 0.81713600 0.15022500 0.82080900 1 F F22 1 0.15022500 0.81713600 0.82080900 1 F F23 1 0.18286400 0.84977500 0.17919100 1 F F24 1 0.84977500 0.18286400 0.17919100 1 F F25 1 0.14657100 0.14657100 0.83575400 1 F F26 1 0.85342900 0.85342900 0.16424600 1 " 554326,mp-554326,False,0.0,-2.8172527997500003,1997,"# generated using pymatgen data_ZrV2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05729600 _cell_length_b 9.05729600 _cell_length_c 9.05729600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrV2O7 _chemical_formula_sum 'Zr4 V8 O28' _cell_volume 743.01175255 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.00000000 0.50000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Zr Zr2 1 0.50000000 0.50000000 0.00000000 1 Zr Zr3 1 0.00000000 0.50000000 0.50000000 1 V V4 1 0.38568500 0.38568500 0.38568500 1 V V5 1 0.61431500 0.61431500 0.61431500 1 V V6 1 0.38568500 0.11431500 0.88568500 1 V V7 1 0.11431500 0.61431500 0.88568500 1 V V8 1 0.11431500 0.88568500 0.38568500 1 V V9 1 0.88568500 0.38568500 0.11431500 1 V V10 1 0.88568500 0.11431500 0.61431500 1 V V11 1 0.61431500 0.88568500 0.11431500 1 O O12 1 0.00000000 0.00000000 0.50000000 1 O O13 1 0.50000000 0.50000000 0.50000000 1 O O14 1 0.79571200 0.90865400 0.06320900 1 O O15 1 0.56320900 0.70428800 0.09134600 1 O O16 1 0.09134600 0.93679100 0.20428800 1 O O17 1 0.50000000 0.00000000 0.00000000 1 O O18 1 0.93679100 0.29571200 0.59134600 1 O O19 1 0.20428800 0.40865400 0.43679100 1 O O20 1 0.40865400 0.06320900 0.70428800 1 O O21 1 0.90865400 0.43679100 0.29571200 1 O O22 1 0.70428800 0.40865400 0.06320900 1 O O23 1 0.29571200 0.59134600 0.93679100 1 O O24 1 0.56320900 0.79571200 0.59134600 1 O O25 1 0.06320900 0.79571200 0.90865400 1 O O26 1 0.79571200 0.59134600 0.56320900 1 O O27 1 0.40865400 0.43679100 0.20428800 1 O O28 1 0.43679100 0.20428800 0.40865400 1 O O29 1 0.90865400 0.06320900 0.79571200 1 O O30 1 0.09134600 0.56320900 0.70428800 1 O O31 1 0.59134600 0.93679100 0.29571200 1 O O32 1 0.00000000 0.50000000 0.00000000 1 O O33 1 0.70428800 0.09134600 0.56320900 1 O O34 1 0.93679100 0.20428800 0.09134600 1 O O35 1 0.20428800 0.09134600 0.93679100 1 O O36 1 0.06320900 0.70428800 0.40865400 1 O O37 1 0.29571200 0.90865400 0.43679100 1 O O38 1 0.59134600 0.56320900 0.79571200 1 O O39 1 0.43679100 0.29571200 0.90865400 1 " 9480,mp-9480,False,0.0018219496428573123,-3.187233361857142,1997,"# generated using pymatgen data_KAlSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22974163 _cell_length_b 5.22974163 _cell_length_c 8.85771400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999532 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlSiO4 _chemical_formula_sum 'K2 Al2 Si2 O8' _cell_volume 209.80352119 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.75358900 1 K K1 1 0.00000000 0.00000000 0.25358900 1 Al Al2 1 0.33333300 0.66666700 0.05952500 1 Al Al3 1 0.66666700 0.33333300 0.55952500 1 Si Si4 1 0.66666700 0.33333300 0.94160900 1 Si Si5 1 0.33333300 0.66666700 0.44160900 1 O O6 1 0.66666700 0.33333300 0.75722300 1 O O7 1 0.33333300 0.66666700 0.25722300 1 O O8 1 0.38206200 0.39653700 0.49968500 1 O O9 1 0.60346300 0.98552500 0.49968500 1 O O10 1 0.01447500 0.61793800 0.49968500 1 O O11 1 0.39653700 0.38206200 0.99968500 1 O O12 1 0.61793800 0.01447500 0.99968500 1 O O13 1 0.98552500 0.60346300 0.99968500 1 " 29129,mp-29129,False,0.0,-1.7799579848333333,1997,"# generated using pymatgen data_K2Te2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.48572200 _cell_length_b 5.61008100 _cell_length_c 7.91057897 _cell_angle_alpha 86.20116812 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Te2O5 _chemical_formula_sum 'K8 Te8 O20' _cell_volume 685.73069103 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.43286600 0.26613600 0.62572800 1 K K1 1 0.93286600 0.23386400 0.37427200 1 K K2 1 0.56713400 0.73386400 0.37427200 1 K K3 1 0.06713400 0.76613600 0.62572800 1 K K4 1 0.31920000 0.73668900 0.88167600 1 K K5 1 0.81920000 0.76331100 0.11832400 1 K K6 1 0.68080000 0.26331100 0.11832400 1 K K7 1 0.18080000 0.23668900 0.88167600 1 Te Te8 1 0.31577500 0.80042700 0.41807800 1 Te Te9 1 0.81577500 0.69957300 0.58192200 1 Te Te10 1 0.68422500 0.19957300 0.58192200 1 Te Te11 1 0.18422500 0.30042700 0.41807800 1 Te Te12 1 0.43399700 0.25091900 0.11953300 1 Te Te13 1 0.93399700 0.24908100 0.88046700 1 Te Te14 1 0.56600300 0.74908100 0.88046700 1 Te Te15 1 0.06600300 0.75091900 0.11953300 1 O O16 1 0.35309700 0.22576300 0.94483600 1 O O17 1 0.85309700 0.27423700 0.05516400 1 O O18 1 0.64690300 0.77423700 0.05516400 1 O O19 1 0.14690300 0.72576300 0.94483600 1 O O20 1 0.36165700 0.15637700 0.31341400 1 O O21 1 0.86165700 0.34362300 0.68658600 1 O O22 1 0.63834300 0.84362300 0.68658600 1 O O23 1 0.13834300 0.65637700 0.31341400 1 O O24 1 0.43387400 0.58188000 0.14538300 1 O O25 1 0.93387400 0.91812000 0.85461700 1 O O26 1 0.56612600 0.41812000 0.85461700 1 O O27 1 0.06612600 0.08188000 0.14538300 1 O O28 1 0.25601100 0.49889800 0.55472200 1 O O29 1 0.75601100 0.00110200 0.44527800 1 O O30 1 0.74398900 0.50110200 0.44527800 1 O O31 1 0.24398900 0.99889800 0.55472200 1 O O32 1 0.09137300 0.26731300 0.56729800 1 O O33 1 0.59137300 0.23268700 0.43270200 1 O O34 1 0.90862700 0.73268700 0.43270200 1 O O35 1 0.40862700 0.76731300 0.56729800 1 " 29127,mp-29127,False,0.02789798089285611,-0.7901809292857145,1997,"# generated using pymatgen data_Bi(TeBr2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51445900 _cell_length_b 8.04406023 _cell_length_c 9.36347189 _cell_angle_alpha 91.57138379 _cell_angle_beta 102.75868788 _cell_angle_gamma 94.76176305 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi(TeBr2)2 _chemical_formula_sum 'Bi2 Te4 Br8' _cell_volume 549.50135638 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.28746100 0.08481300 0.61283600 1 Bi Bi1 1 0.71253900 0.91518700 0.38716400 1 Te Te2 1 0.88406900 0.54728200 0.80192300 1 Te Te3 1 0.11593100 0.45271800 0.19807700 1 Te Te4 1 0.78179700 0.35886900 0.01151900 1 Te Te5 1 0.21820300 0.64113100 0.98848100 1 Br Br6 1 0.54230900 0.58926200 0.31117600 1 Br Br7 1 0.45769100 0.41073800 0.68882400 1 Br Br8 1 0.79104200 0.92944800 0.11861600 1 Br Br9 1 0.20895800 0.07055200 0.88138400 1 Br Br10 1 0.61794400 0.93381600 0.69729500 1 Br Br11 1 0.38205600 0.06618400 0.30270500 1 Br Br12 1 0.05295800 0.75679400 0.54026200 1 Br Br13 1 0.94704200 0.24320600 0.45973800 1 " 572361,mp-572361,False,0.0025091701923001253,-2.896107321412467,1997,"# generated using pymatgen data_Cs2Ti(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37921500 _cell_length_b 9.64708400 _cell_length_c 13.82044800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ti(PO4)2 _chemical_formula_sum 'Cs8 Ti4 P8 O32' _cell_volume 983.84876636 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.09154500 0.60262600 1 Cs Cs1 1 0.25000000 0.12728900 0.08423200 1 Cs Cs2 1 0.75000000 0.87271100 0.91576800 1 Cs Cs3 1 0.75000000 0.40845500 0.10262600 1 Cs Cs4 1 0.75000000 0.62728900 0.41576800 1 Cs Cs5 1 0.25000000 0.59154500 0.89737400 1 Cs Cs6 1 0.25000000 0.37271100 0.58423200 1 Cs Cs7 1 0.25000000 0.90845500 0.39737400 1 Ti Ti8 1 0.75000000 0.51695100 0.70868500 1 Ti Ti9 1 0.75000000 0.98304900 0.20868500 1 Ti Ti10 1 0.25000000 0.48304900 0.29131500 1 Ti Ti11 1 0.25000000 0.01695100 0.79131500 1 P P12 1 0.04823900 0.72552200 0.15373100 1 P P13 1 0.45176100 0.72552200 0.15373100 1 P P14 1 0.54823900 0.22552200 0.34626900 1 P P15 1 0.95176100 0.27447800 0.84626900 1 P P16 1 0.54823900 0.27447800 0.84626900 1 P P17 1 0.45176100 0.77447800 0.65373100 1 P P18 1 0.04823900 0.77447800 0.65373100 1 P P19 1 0.95176100 0.22552200 0.34626900 1 O O20 1 0.06605700 0.90533000 0.71803000 1 O O21 1 0.75000000 0.44825500 0.59765300 1 O O22 1 0.56215300 0.66476300 0.70989500 1 O O23 1 0.48546300 0.30513000 0.94719400 1 O O24 1 0.25000000 0.94825500 0.90234700 1 O O25 1 0.56215300 0.83523700 0.20989500 1 O O26 1 0.75000000 0.29695500 0.34839000 1 O O27 1 0.43784700 0.33523700 0.29010500 1 O O28 1 0.93394300 0.40533000 0.78197000 1 O O29 1 0.51453700 0.80513000 0.55280600 1 O O30 1 0.56605700 0.40533000 0.78197000 1 O O31 1 0.48546300 0.19487000 0.44719400 1 O O32 1 0.25000000 0.79695500 0.15161000 1 O O33 1 0.56605700 0.09467000 0.28197000 1 O O34 1 0.06215300 0.16476300 0.79010500 1 O O35 1 0.93784700 0.66476300 0.70989500 1 O O36 1 0.75000000 0.05174500 0.09765300 1 O O37 1 0.01453700 0.30513000 0.94719400 1 O O38 1 0.06215300 0.33523700 0.29010500 1 O O39 1 0.98546300 0.69487000 0.05280600 1 O O40 1 0.98546300 0.80513000 0.55280600 1 O O41 1 0.51453700 0.69487000 0.05280600 1 O O42 1 0.43394300 0.59467000 0.21803000 1 O O43 1 0.25000000 0.70304500 0.65161000 1 O O44 1 0.43784700 0.16476300 0.79010500 1 O O45 1 0.93784700 0.83523700 0.20989500 1 O O46 1 0.75000000 0.20304500 0.84839000 1 O O47 1 0.93394300 0.09467000 0.28197000 1 O O48 1 0.25000000 0.55174500 0.40234700 1 O O49 1 0.06605700 0.59467000 0.21803000 1 O O50 1 0.01453700 0.19487000 0.44719400 1 O O51 1 0.43394300 0.90533000 0.71803000 1 " 23131,mp-23131,False,0.0,-1.7095460187499991,1997,"# generated using pymatgen data_Sr2BN2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20337300 _cell_length_b 9.28096500 _cell_length_c 12.53953100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2BN2Cl _chemical_formula_sum 'Sr8 B4 N8 Cl4' _cell_volume 489.18412917 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.88353300 0.58790500 1 Sr Sr1 1 0.25000000 0.61646700 0.08790500 1 Sr Sr2 1 0.75000000 0.38353300 0.91209500 1 Sr Sr3 1 0.75000000 0.11646700 0.41209500 1 Sr Sr4 1 0.75000000 0.94014900 0.82913700 1 Sr Sr5 1 0.25000000 0.05985100 0.17086300 1 Sr Sr6 1 0.25000000 0.44014900 0.67086300 1 Sr Sr7 1 0.75000000 0.55985100 0.32913700 1 B B8 1 0.75000000 0.32814400 0.16628600 1 B B9 1 0.25000000 0.67185600 0.83371400 1 B B10 1 0.25000000 0.82814400 0.33371400 1 B B11 1 0.75000000 0.17185600 0.66628600 1 N N12 1 0.75000000 0.30125400 0.71445000 1 N N13 1 0.25000000 0.69874600 0.28555000 1 N N14 1 0.25000000 0.80125400 0.78555000 1 N N15 1 0.75000000 0.46186800 0.12259500 1 N N16 1 0.75000000 0.03813200 0.62259500 1 N N17 1 0.25000000 0.96186800 0.37740500 1 N N18 1 0.25000000 0.53813200 0.87740500 1 N N19 1 0.75000000 0.19874600 0.21445000 1 Cl Cl20 1 0.75000000 0.85504700 0.06169700 1 Cl Cl21 1 0.25000000 0.35504700 0.43830300 1 Cl Cl22 1 0.25000000 0.14495300 0.93830300 1 Cl Cl23 1 0.75000000 0.64495300 0.56169700 1 " 572298,mp-572298,False,0.0,-2.962826380425288,1997,"# generated using pymatgen data_Cs2KMn3F12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75147351 _cell_length_b 7.75147351 _cell_length_c 12.96440797 _cell_angle_alpha 73.74254500 _cell_angle_beta 73.74254500 _cell_angle_gamma 59.97243775 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2KMn3F12 _chemical_formula_sum 'Cs4 K2 Mn6 F24' _cell_volume 638.22124592 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.90450300 0.47498100 0.67745100 1 Cs Cs1 1 0.09549700 0.52501900 0.32254900 1 Cs Cs2 1 0.52501900 0.09549700 0.82254900 1 Cs Cs3 1 0.47498100 0.90450300 0.17745100 1 K K4 1 0.22792500 0.77207500 0.75000000 1 K K5 1 0.77207500 0.22792500 0.25000000 1 Mn Mn6 1 0.50000000 0.00000000 0.50000000 1 Mn Mn7 1 0.00000000 0.50000000 0.00000000 1 Mn Mn8 1 0.00000000 0.00000000 0.50000000 1 Mn Mn9 1 0.00000000 0.00000000 0.00000000 1 Mn Mn10 1 0.50000000 0.50000000 0.50000000 1 Mn Mn11 1 0.50000000 0.50000000 0.00000000 1 F F12 1 0.89527600 0.96202100 0.64801800 1 F F13 1 0.51347700 0.89260500 0.64763100 1 F F14 1 0.26195600 0.41215700 0.02984300 1 F F15 1 0.68182100 0.21588800 0.02874900 1 F F16 1 0.89260500 0.51347700 0.14763100 1 F F17 1 0.10739500 0.48652300 0.85236900 1 F F18 1 0.48652300 0.10739500 0.35236900 1 F F19 1 0.78411200 0.31817900 0.47125100 1 F F20 1 0.10472400 0.03797900 0.35198200 1 F F21 1 0.58784300 0.73804400 0.47015700 1 F F22 1 0.45387400 0.51145900 0.14678000 1 F F23 1 0.41215700 0.26195600 0.52984300 1 F F24 1 0.51145900 0.45387400 0.64678000 1 F F25 1 0.82147400 0.92910000 0.46384600 1 F F26 1 0.17852600 0.07090000 0.53615400 1 F F27 1 0.54612600 0.48854100 0.85322000 1 F F28 1 0.92910000 0.82147400 0.96384600 1 F F29 1 0.48854100 0.54612600 0.35322000 1 F F30 1 0.73804400 0.58784300 0.97015700 1 F F31 1 0.96202100 0.89527600 0.14801800 1 F F32 1 0.07090000 0.17852600 0.03615400 1 F F33 1 0.31817900 0.78411200 0.97125100 1 F F34 1 0.03797900 0.10472400 0.85198200 1 F F35 1 0.21588800 0.68182100 0.52874900 1 " 697451,mp-697451,False,0.01828490482954237,-1.412541465151515,1997,"# generated using pymatgen data_ZnP2(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47740600 _cell_length_b 6.55752600 _cell_length_c 7.50651600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnP2(HO)4 _chemical_formula_sum 'Zn2 P4 H8 O8' _cell_volume 269.62078513 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.50000000 0.00000000 1 Zn Zn1 1 0.50000000 0.00000000 0.00000000 1 P P2 1 0.00000000 0.25000000 0.85825700 1 P P3 1 0.00000000 0.75000000 0.14174300 1 P P4 1 0.50000000 0.25000000 0.37223300 1 P P5 1 0.50000000 0.75000000 0.62776700 1 H H6 1 0.00000000 0.42278100 0.74592100 1 H H7 1 0.00000000 0.57721900 0.25407900 1 H H8 1 0.00000000 0.07721900 0.74592100 1 H H9 1 0.00000000 0.92278100 0.25407900 1 H H10 1 0.29829700 0.25000000 0.49060500 1 H H11 1 0.29829700 0.75000000 0.50939500 1 H H12 1 0.70170300 0.75000000 0.50939500 1 H H13 1 0.70170300 0.25000000 0.49060500 1 O O14 1 0.76234100 0.25000000 0.96646100 1 O O15 1 0.76234100 0.75000000 0.03353900 1 O O16 1 0.23765900 0.75000000 0.03353900 1 O O17 1 0.23765900 0.25000000 0.96646100 1 O O18 1 0.50000000 0.44960500 0.26720400 1 O O19 1 0.50000000 0.55039500 0.73279600 1 O O20 1 0.50000000 0.05039500 0.26720400 1 O O21 1 0.50000000 0.94960500 0.73279600 1 " 19947,mp-19947,False,0.0,-0.7730474920000006,1997,"# generated using pymatgen data_Pu2SnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68883400 _cell_length_b 7.68883400 _cell_length_c 3.65404200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2SnPt2 _chemical_formula_sum 'Pu4 Sn2 Pt4' _cell_volume 216.02026986 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.32930200 0.82930200 0.50000000 1 Pu Pu1 1 0.82930200 0.67069800 0.50000000 1 Pu Pu2 1 0.17069800 0.32930200 0.50000000 1 Pu Pu3 1 0.67069800 0.17069800 0.50000000 1 Sn Sn4 1 0.50000000 0.50000000 0.00000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 Pt Pt6 1 0.13142000 0.63142000 0.00000000 1 Pt Pt7 1 0.63142000 0.86858000 0.00000000 1 Pt Pt8 1 0.86858000 0.36858000 0.00000000 1 Pt Pt9 1 0.36858000 0.13142000 0.00000000 1 " 1192886,mp-1192886,False,1.1696629933333336,-0.382570529166667,1997,"# generated using pymatgen data_NiNF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49734885 _cell_length_b 5.49734885 _cell_length_c 14.22935100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001020 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiNF3 _chemical_formula_sum 'Ni6 N6 F18' _cell_volume 372.41080548 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.50000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.33333300 0.66666700 0.65548000 1 Ni Ni3 1 0.66666700 0.33333300 0.34452000 1 Ni Ni4 1 0.66666700 0.33333300 0.15548000 1 Ni Ni5 1 0.33333300 0.66666700 0.84452000 1 N N6 1 0.00000000 0.00000000 0.25000000 1 N N7 1 0.00000000 0.00000000 0.75000000 1 N N8 1 0.33333300 0.66666700 0.40247500 1 N N9 1 0.66666700 0.33333300 0.59752500 1 N N10 1 0.66666700 0.33333300 0.90247500 1 N N11 1 0.33333300 0.66666700 0.09752500 1 F F12 1 0.51413100 0.48586900 0.25000000 1 F F13 1 0.51413100 0.02826100 0.25000000 1 F F14 1 0.97173900 0.48586900 0.25000000 1 F F15 1 0.48586900 0.51413100 0.75000000 1 F F16 1 0.48586900 0.97173900 0.75000000 1 F F17 1 0.02826100 0.51413100 0.75000000 1 F F18 1 0.83489500 0.16510500 0.42091400 1 F F19 1 0.83489500 0.66979100 0.42091400 1 F F20 1 0.33020900 0.16510500 0.42091400 1 F F21 1 0.16510500 0.83489500 0.57908600 1 F F22 1 0.16510500 0.33020900 0.57908600 1 F F23 1 0.66979100 0.83489500 0.57908600 1 F F24 1 0.16510500 0.83489500 0.92091400 1 F F25 1 0.16510500 0.33020900 0.92091400 1 F F26 1 0.66979100 0.83489500 0.92091400 1 F F27 1 0.83489500 0.16510500 0.07908600 1 F F28 1 0.83489500 0.66979100 0.07908600 1 F F29 1 0.33020900 0.16510500 0.07908600 1 " 697575,mp-697575,False,0.0,-0.32515390035714326,1997,"# generated using pymatgen data_Rb2ZnH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09114200 _cell_length_b 8.21088400 _cell_length_c 10.69494200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2ZnH4 _chemical_formula_sum 'Rb8 Zn4 H16' _cell_volume 534.89319707 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.66067500 0.09362800 1 Rb Rb1 1 0.25000000 0.16067500 0.40637200 1 Rb Rb2 1 0.75000000 0.33932500 0.90637200 1 Rb Rb3 1 0.75000000 0.83932500 0.59362800 1 Rb Rb4 1 0.25000000 0.98508500 0.81369300 1 Rb Rb5 1 0.25000000 0.48508500 0.68630700 1 Rb Rb6 1 0.75000000 0.01491500 0.18630700 1 Rb Rb7 1 0.75000000 0.51491500 0.31369300 1 Zn Zn8 1 0.25000000 0.73977500 0.41737600 1 Zn Zn9 1 0.25000000 0.23977500 0.08262400 1 Zn Zn10 1 0.75000000 0.26022500 0.58262400 1 Zn Zn11 1 0.75000000 0.76022500 0.91737600 1 H H12 1 0.02649200 0.81360300 0.34711000 1 H H13 1 0.47350800 0.31360300 0.15289000 1 H H14 1 0.52649200 0.18639700 0.65289000 1 H H15 1 0.97350800 0.68639700 0.84711000 1 H H16 1 0.97350800 0.18639700 0.65289000 1 H H17 1 0.52649200 0.68639700 0.84711000 1 H H18 1 0.47350800 0.81360300 0.34711000 1 H H19 1 0.02649200 0.31360300 0.15289000 1 H H20 1 0.25000000 0.53772900 0.40837700 1 H H21 1 0.25000000 0.03772900 0.09162300 1 H H22 1 0.75000000 0.46227100 0.59162300 1 H H23 1 0.75000000 0.96227100 0.90837700 1 H H24 1 0.25000000 0.30565700 0.93435700 1 H H25 1 0.25000000 0.80565700 0.56564300 1 H H26 1 0.75000000 0.69434300 0.06564300 1 H H27 1 0.75000000 0.19434300 0.43435700 1 " 697592,mp-697592,False,0.03434372800001739,-2.129996758083334,1997,"# generated using pymatgen data_BePH3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16851200 _cell_length_b 8.70517600 _cell_length_c 8.94835400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePH3O5 _chemical_formula_sum 'Be4 P4 H12 O20' _cell_volume 402.61156107 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.51549600 0.16653800 0.89930800 1 Be Be1 1 0.01549600 0.33346200 0.39930800 1 Be Be2 1 0.51549600 0.66653800 0.60069200 1 Be Be3 1 0.01549600 0.83346200 0.10069200 1 P P4 1 0.98102500 0.18732100 0.08332400 1 P P5 1 0.48102500 0.31267900 0.58332400 1 P P6 1 0.98102500 0.68732100 0.41667600 1 P P7 1 0.48102500 0.81267900 0.91667600 1 H H8 1 0.23478800 0.01476700 0.72319800 1 H H9 1 0.01119700 0.05848800 0.61527500 1 H H10 1 0.67162500 0.15777300 0.42116800 1 H H11 1 0.17162500 0.34222700 0.92116800 1 H H12 1 0.51119700 0.44151200 0.11527500 1 H H13 1 0.73478800 0.48523300 0.22319800 1 H H14 1 0.23478800 0.51476700 0.77680200 1 H H15 1 0.01119700 0.55848800 0.88472500 1 H H16 1 0.67162500 0.65777300 0.07883200 1 H H17 1 0.17162500 0.84222700 0.57883200 1 H H18 1 0.51119700 0.94151200 0.38472500 1 H H19 1 0.73478800 0.98523300 0.27680200 1 O O20 1 0.08715900 0.97140000 0.66903700 1 O O21 1 0.00213800 0.01517400 0.10304100 1 O O22 1 0.74575800 0.23842900 0.99303800 1 O O23 1 0.22894200 0.24480600 0.98498300 1 O O24 1 0.49008300 0.22799700 0.73151700 1 O O25 1 0.99008300 0.27200300 0.23151700 1 O O26 1 0.72894200 0.25519400 0.48498300 1 O O27 1 0.24575800 0.26157100 0.49303800 1 O O28 1 0.50213800 0.48482600 0.60304100 1 O O29 1 0.58715900 0.52860000 0.16903700 1 O O30 1 0.08715900 0.47140000 0.83096300 1 O O31 1 0.00213800 0.51517400 0.39695900 1 O O32 1 0.74575800 0.73842900 0.50696200 1 O O33 1 0.22894200 0.74480600 0.51501700 1 O O34 1 0.49008300 0.72799700 0.76848300 1 O O35 1 0.99008300 0.77200300 0.26848300 1 O O36 1 0.72894200 0.75519400 0.01501700 1 O O37 1 0.24575800 0.76157100 0.00696200 1 O O38 1 0.50213800 0.98482600 0.89695900 1 O O39 1 0.58715900 0.02860000 0.33096300 1 " 733858,mp-733858,False,0.014689195357141749,-1.6285853196205353,1997,"# generated using pymatgen data_CaH4Se2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86118500 _cell_length_b 7.03353185 _cell_length_c 7.45717445 _cell_angle_alpha 71.70687659 _cell_angle_beta 89.04475134 _cell_angle_gamma 88.39895474 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH4Se2O7 _chemical_formula_sum 'Ca2 H8 Se4 O14' _cell_volume 341.53905801 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.12549500 0.77107600 0.92512700 1 Ca Ca1 1 0.87450500 0.22892400 0.07487300 1 H H2 1 0.53050700 0.76031400 0.73506700 1 H H3 1 0.46949300 0.23968600 0.26493300 1 H H4 1 0.01637200 0.54548100 0.65503700 1 H H5 1 0.98362800 0.45451900 0.34496300 1 H H6 1 0.69886100 0.79156600 0.47946600 1 H H7 1 0.30113900 0.20843400 0.52053400 1 H H8 1 0.65391200 0.57243600 0.60144200 1 H H9 1 0.34608800 0.42756400 0.39855800 1 Se Se10 1 0.65923400 0.74979200 0.03841700 1 Se Se11 1 0.34076600 0.25020800 0.96158300 1 Se Se12 1 0.13085900 0.82061100 0.39645100 1 Se Se13 1 0.86914100 0.17938900 0.60354900 1 O O14 1 0.79703100 0.95752400 0.95420300 1 O O15 1 0.20296900 0.04247600 0.04579700 1 O O16 1 0.81497000 0.58619600 0.98365300 1 O O17 1 0.18503000 0.41380400 0.01634700 1 O O18 1 0.47435000 0.78726100 0.85625400 1 O O19 1 0.52565000 0.21273900 0.14374600 1 O O20 1 0.10146000 0.08213300 0.64522800 1 O O21 1 0.89854000 0.91786700 0.35477200 1 O O22 1 0.14069700 0.63823800 0.28616100 1 O O23 1 0.85930300 0.36176200 0.71383900 1 O O24 1 0.10992400 0.65911000 0.64092300 1 O O25 1 0.89007600 0.34089000 0.35907700 1 O O26 1 0.59230000 0.70811200 0.55458100 1 O O27 1 0.40770000 0.29188800 0.44541900 1 " 697670,mp-697670,False,0.0,-3.246565789461538,1997,"# generated using pymatgen data_KAlSi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32588200 _cell_length_b 7.72277880 _cell_length_c 8.02731003 _cell_angle_alpha 112.91205410 _cell_angle_beta 104.45208495 _cell_angle_gamma 103.49404949 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlSi3O8 _chemical_formula_sum 'K2 Al2 Si6 O16' _cell_volume 376.25050930 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.86266100 0.70944800 0.72419500 1 K K1 1 0.13733900 0.29055200 0.27580500 1 Al Al2 1 0.78297000 0.17785700 0.80036200 1 Al Al3 1 0.21703000 0.82214300 0.19963800 1 Si Si4 1 0.76788300 0.80743200 0.17066600 1 Si Si5 1 0.23211700 0.19256800 0.82933400 1 Si Si6 1 0.65979500 0.40712600 0.16585500 1 Si Si7 1 0.34020500 0.59287400 0.83414500 1 Si Si8 1 0.64802300 0.17665700 0.40544800 1 Si Si9 1 0.35197700 0.82334300 0.59455200 1 O O10 1 0.01776300 0.14602800 0.85517500 1 O O11 1 0.98223700 0.85397200 0.14482500 1 O O12 1 0.71302700 0.36602700 0.35500300 1 O O13 1 0.28697300 0.63397300 0.64499700 1 O O14 1 0.77966100 0.32562500 0.02923300 1 O O15 1 0.22033900 0.67437500 0.97076700 1 O O16 1 0.75916200 0.02281100 0.30915700 1 O O17 1 0.24083800 0.97718900 0.69084300 1 O O18 1 0.74808800 0.28297300 0.64167900 1 O O19 1 0.25191200 0.71702700 0.35832100 1 O O20 1 0.73119600 0.65539900 0.26676700 1 O O21 1 0.26880400 0.34460100 0.73323300 1 O O22 1 0.59580100 0.93382000 0.68842300 1 O O23 1 0.40419900 0.06618000 0.31157700 1 O O24 1 0.58803000 0.69702900 0.95124100 1 O O25 1 0.41197000 0.30297100 0.04875900 1 " 1077494,mp-1077494,False,0.10015126766667493,-2.9061860744252876,1997,"# generated using pymatgen data_NaUO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42810460 _cell_length_b 6.42810460 _cell_length_c 6.42810408 _cell_angle_alpha 36.16868401 _cell_angle_beta 36.16868401 _cell_angle_gamma 36.16868878 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaUO4 _chemical_formula_sum 'Na1 U1 O4' _cell_volume 82.76917788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 U U1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.89547500 0.89547500 0.89547500 1 O O3 1 0.10452500 0.10452500 0.10452500 1 O O4 1 0.66293800 0.66293800 0.66293800 1 O O5 1 0.33706200 0.33706200 0.33706200 1 " 28449,mp-28449,False,0.0,-3.429774438990148,1997,"# generated using pymatgen data_CsTbF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49010934 _cell_length_b 8.49010934 _cell_length_c 8.51891400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.80976579 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbF5 _chemical_formula_sum 'Cs4 Tb4 F20' _cell_volume 532.80802254 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.70371700 0.29628300 0.50000000 1 Cs Cs1 1 0.20371700 0.79628300 0.00000000 1 Cs Cs2 1 0.29628300 0.70371700 0.50000000 1 Cs Cs3 1 0.79628300 0.20371700 0.00000000 1 Tb Tb4 1 0.33998500 0.33998500 0.84027000 1 Tb Tb5 1 0.66001500 0.66001500 0.15973000 1 Tb Tb6 1 0.16001500 0.16001500 0.34027000 1 Tb Tb7 1 0.83998500 0.83998500 0.65973000 1 F F8 1 0.29163900 0.29163900 0.57357500 1 F F9 1 0.70836100 0.70836100 0.42642500 1 F F10 1 0.20836100 0.20836100 0.07357500 1 F F11 1 0.79163900 0.79163900 0.92642500 1 F F12 1 0.07307200 0.07307200 0.79177600 1 F F13 1 0.92692800 0.92692800 0.20822400 1 F F14 1 0.42692800 0.42692800 0.29177600 1 F F15 1 0.57307200 0.57307200 0.70822400 1 F F16 1 0.59269100 0.40730900 0.00000000 1 F F17 1 0.09269100 0.90730900 0.50000000 1 F F18 1 0.40730900 0.59269100 0.00000000 1 F F19 1 0.90730900 0.09269100 0.50000000 1 F F20 1 0.44250600 0.14556000 0.79790300 1 F F21 1 0.85444000 0.55749400 0.20209700 1 F F22 1 0.35444000 0.05749400 0.29790300 1 F F23 1 0.94250600 0.64556000 0.70209700 1 F F24 1 0.55749400 0.85444000 0.20209700 1 F F25 1 0.14556000 0.44250600 0.79790300 1 F F26 1 0.64556000 0.94250600 0.70209700 1 F F27 1 0.05749400 0.35444000 0.29790300 1 " 28452,mp-28452,False,0.031065866666663666,-0.13795324714285837,1997,"# generated using pymatgen data_Fe3W3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80221905 _cell_length_b 7.80221905 _cell_length_c 7.80221905 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3W3N _chemical_formula_sum 'Fe12 W12 N4' _cell_volume 335.84541207 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.62500000 0.12500000 0.12500000 1 Fe Fe1 1 0.12500000 0.12500000 0.62500000 1 Fe Fe2 1 0.12500000 0.12500000 0.12500000 1 Fe Fe3 1 0.12500000 0.62500000 0.12500000 1 Fe Fe4 1 0.92181700 0.23455000 0.92181700 1 Fe Fe5 1 0.32818300 0.32818300 0.32818300 1 Fe Fe6 1 0.01545000 0.32818300 0.32818300 1 Fe Fe7 1 0.32818300 0.32818300 0.01545000 1 Fe Fe8 1 0.32818300 0.01545000 0.32818300 1 Fe Fe9 1 0.92181700 0.92181700 0.92181700 1 Fe Fe10 1 0.92181700 0.92181700 0.23455000 1 Fe Fe11 1 0.23455000 0.92181700 0.92181700 1 W W12 1 0.95322300 0.54677700 0.54677700 1 W W13 1 0.70322300 0.29677700 0.29677700 1 W W14 1 0.54677700 0.54677700 0.95322300 1 W W15 1 0.95322300 0.54677700 0.95322300 1 W W16 1 0.54677700 0.95322300 0.54677700 1 W W17 1 0.95322300 0.95322300 0.54677700 1 W W18 1 0.70322300 0.70322300 0.29677700 1 W W19 1 0.29677700 0.29677700 0.70322300 1 W W20 1 0.29677700 0.70322300 0.70322300 1 W W21 1 0.29677700 0.70322300 0.29677700 1 W W22 1 0.70322300 0.29677700 0.70322300 1 W W23 1 0.54677700 0.95322300 0.95322300 1 N N24 1 0.12500000 0.62500000 0.62500000 1 N N25 1 0.62500000 0.62500000 0.12500000 1 N N26 1 0.62500000 0.62500000 0.62500000 1 N N27 1 0.62500000 0.12500000 0.62500000 1 " 22804,mp-22804,False,0.0,-1.9805931867327586,1997,"# generated using pymatgen data_Na3In2(AsO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.28109447 _cell_length_b 9.28109447 _cell_length_c 6.97385986 _cell_angle_alpha 73.77617971 _cell_angle_beta 73.77617971 _cell_angle_gamma 92.77833041 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3In2(AsO4)3 _chemical_formula_sum 'Na6 In4 As6 O24' _cell_volume 548.58707536 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.00000000 1 Na Na1 1 0.27595900 0.72404100 0.75000000 1 Na Na2 1 0.00464300 0.99535700 0.75000000 1 Na Na3 1 0.99535700 0.00464300 0.25000000 1 Na Na4 1 0.72404100 0.27595900 0.25000000 1 Na Na5 1 0.50000000 0.50000000 0.50000000 1 In In6 1 0.37871800 0.06603800 0.85458900 1 In In7 1 0.06603800 0.37871800 0.35458900 1 In In8 1 0.62128200 0.93396200 0.14541100 1 In In9 1 0.93396200 0.62128200 0.64541100 1 As As10 1 0.86414500 0.65729300 0.13226600 1 As As11 1 0.72345400 0.27654600 0.75000000 1 As As12 1 0.65729300 0.86414500 0.63226600 1 As As13 1 0.27654600 0.72345400 0.25000000 1 As As14 1 0.13585500 0.34270700 0.86773400 1 As As15 1 0.34270700 0.13585500 0.36773400 1 O O16 1 0.15489700 0.16133200 0.38520200 1 O O17 1 0.00088100 0.33153300 0.10162000 1 O O18 1 0.83866800 0.84510300 0.11479800 1 O O19 1 0.66846700 0.99911900 0.39838000 1 O O20 1 0.75128900 0.15508300 0.96970300 1 O O21 1 0.70267700 0.54380200 0.18219100 1 O O22 1 0.40888600 0.05212200 0.16891400 1 O O23 1 0.33153300 0.00088100 0.60162000 1 O O24 1 0.94787800 0.59111400 0.33108600 1 O O25 1 0.45623900 0.73741700 0.27580600 1 O O26 1 0.59111400 0.94787800 0.83108600 1 O O27 1 0.26258300 0.54376100 0.22419400 1 O O28 1 0.84510300 0.83866800 0.61479800 1 O O29 1 0.05212300 0.40888600 0.66891400 1 O O30 1 0.29732300 0.45619800 0.81780900 1 O O31 1 0.73741700 0.45623900 0.77580600 1 O O32 1 0.15508300 0.75128900 0.46970300 1 O O33 1 0.84491700 0.24871100 0.53029700 1 O O34 1 0.99911900 0.66846700 0.89838000 1 O O35 1 0.54380200 0.70267700 0.68219100 1 O O36 1 0.54376100 0.26258300 0.72419400 1 O O37 1 0.16133200 0.15489700 0.88520200 1 O O38 1 0.24871100 0.84491700 0.03029700 1 O O39 1 0.45619800 0.29732300 0.31780900 1 " 505312,mp-505312,False,0.0,-2.1183574745572917,1997,"# generated using pymatgen data_Sr2FeCuSO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95193000 _cell_length_b 3.95193000 _cell_length_c 15.75036400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeCuSO3 _chemical_formula_sum 'Sr4 Fe2 Cu2 S2 O6' _cell_volume 245.98525878 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.18416100 1 Sr Sr1 1 0.50000000 0.00000000 0.81583900 1 Sr Sr2 1 0.00000000 0.50000000 0.41233000 1 Sr Sr3 1 0.50000000 0.00000000 0.58767000 1 Fe Fe4 1 0.50000000 0.00000000 0.30958400 1 Fe Fe5 1 0.00000000 0.50000000 0.69041600 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 0.50000000 0.50000000 0.00000000 1 S S8 1 0.50000000 0.00000000 0.08965500 1 S S9 1 0.00000000 0.50000000 0.91034500 1 O O10 1 0.00000000 0.00000000 0.28833200 1 O O11 1 0.50000000 0.50000000 0.28833200 1 O O12 1 0.50000000 0.50000000 0.71166800 1 O O13 1 0.00000000 0.00000000 0.71166800 1 O O14 1 0.50000000 0.00000000 0.43214400 1 O O15 1 0.00000000 0.50000000 0.56785600 1 " 703316,mp-703316,False,0.0,-0.46180412974999996,1997,"# generated using pymatgen data_LaMg2H7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36099000 _cell_length_b 6.36099000 _cell_length_c 9.53736100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg2H7 _chemical_formula_sum 'La4 Mg8 H28' _cell_volume 385.90254893 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.76957700 0.23042300 0.75000000 1 La La1 1 0.23042300 0.76957700 0.25000000 1 La La2 1 0.73042300 0.73042300 0.50000000 1 La La3 1 0.26957700 0.26957700 0.00000000 1 Mg Mg4 1 0.52539100 0.23852300 0.39812300 1 Mg Mg5 1 0.47460900 0.76147700 0.89812300 1 Mg Mg6 1 0.73852300 0.97460900 0.14812300 1 Mg Mg7 1 0.26147700 0.02539100 0.64812300 1 Mg Mg8 1 0.76147700 0.47460900 0.10187700 1 Mg Mg9 1 0.23852300 0.52539100 0.60187700 1 Mg Mg10 1 0.97460900 0.73852300 0.85187700 1 Mg Mg11 1 0.02539100 0.26147700 0.35187700 1 H H12 1 0.53278900 0.46795700 0.62064400 1 H H13 1 0.46721100 0.53204300 0.12064400 1 H H14 1 0.96795700 0.96721100 0.37064400 1 H H15 1 0.03204300 0.03278900 0.87064400 1 H H16 1 0.53204300 0.46721100 0.87935600 1 H H17 1 0.46795700 0.53278900 0.37935600 1 H H18 1 0.96721100 0.96795700 0.62935600 1 H H19 1 0.03278900 0.03204300 0.12935600 1 H H20 1 0.57111000 0.06624500 0.56958000 1 H H21 1 0.42889000 0.93375500 0.06958000 1 H H22 1 0.56624500 0.92889000 0.31958000 1 H H23 1 0.43375500 0.07111000 0.81958000 1 H H24 1 0.93375500 0.42889000 0.93042000 1 H H25 1 0.06624500 0.57111000 0.43042000 1 H H26 1 0.92889000 0.56624500 0.68042000 1 H H27 1 0.07111000 0.43375500 0.18042000 1 H H28 1 0.80492500 0.33947900 0.49597200 1 H H29 1 0.19507500 0.66052100 0.99597200 1 H H30 1 0.83947900 0.69507500 0.24597200 1 H H31 1 0.16052100 0.30492500 0.74597200 1 H H32 1 0.66052100 0.19507500 0.00402800 1 H H33 1 0.33947900 0.80492500 0.50402800 1 H H34 1 0.69507500 0.83947900 0.75402800 1 H H35 1 0.30492500 0.16052100 0.25402800 1 H H36 1 0.25817300 0.74182700 0.75000000 1 H H37 1 0.74182700 0.25817300 0.25000000 1 H H38 1 0.24182700 0.24182700 0.50000000 1 H H39 1 0.75817300 0.75817300 0.00000000 1 " 22802,mp-22802,False,0.0,-2.597603376670259,1997,"# generated using pymatgen data_PrMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83811300 _cell_length_b 7.64750700 _cell_length_c 8.76660800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMn2O5 _chemical_formula_sum 'Pr4 Mn8 O20' _cell_volume 391.40283534 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.35775200 0.67228700 1 Pr Pr1 1 0.00000000 0.64224800 0.32771300 1 Pr Pr2 1 0.00000000 0.85775200 0.82771300 1 Pr Pr3 1 0.00000000 0.14224800 0.17228700 1 Mn Mn4 1 0.50000000 0.09019200 0.85087600 1 Mn Mn5 1 0.50000000 0.90980800 0.14912400 1 Mn Mn6 1 0.50000000 0.59019200 0.64912400 1 Mn Mn7 1 0.50000000 0.40980800 0.35087600 1 Mn Mn8 1 0.25729100 0.50000000 0.00000000 1 Mn Mn9 1 0.74270900 0.00000000 0.50000000 1 Mn Mn10 1 0.74270900 0.50000000 0.00000000 1 Mn Mn11 1 0.25729100 0.00000000 0.50000000 1 O O12 1 0.24831100 0.90225800 0.29313900 1 O O13 1 0.24831100 0.09774200 0.70686100 1 O O14 1 0.75168900 0.40225800 0.20686100 1 O O15 1 0.75168900 0.59774200 0.79313900 1 O O16 1 0.75168900 0.09774200 0.70686100 1 O O17 1 0.75168900 0.90225800 0.29313900 1 O O18 1 0.24831100 0.59774200 0.79313900 1 O O19 1 0.24831100 0.40225800 0.20686100 1 O O20 1 0.50000000 0.34765700 0.93684900 1 O O21 1 0.50000000 0.65234300 0.06315100 1 O O22 1 0.50000000 0.84765700 0.56315100 1 O O23 1 0.50000000 0.15234300 0.43684900 1 O O24 1 0.27747500 0.00000000 0.00000000 1 O O25 1 0.72252500 0.50000000 0.50000000 1 O O26 1 0.72252500 0.00000000 0.00000000 1 O O27 1 0.27747500 0.50000000 0.50000000 1 O O28 1 0.00000000 0.15698500 0.44821800 1 O O29 1 0.00000000 0.84301500 0.55178200 1 O O30 1 0.00000000 0.65698500 0.05178200 1 O O31 1 0.00000000 0.34301500 0.94821800 1 " 703342,mp-703342,False,0.005435369605284457,-2.523703445438596,1997,"# generated using pymatgen data_Ti2P2H4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17790500 _cell_length_b 8.92610212 _cell_length_c 9.80169880 _cell_angle_alpha 73.58549567 _cell_angle_beta 85.76327116 _cell_angle_gamma 85.74057001 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2P2H4O11 _chemical_formula_sum 'Ti4 P4 H8 O22' _cell_volume 432.69280759 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.73893200 0.72917500 0.33586700 1 Ti Ti1 1 0.26106800 0.27082500 0.66413300 1 Ti Ti2 1 0.04561300 0.88252700 0.79593200 1 Ti Ti3 1 0.95438700 0.11747300 0.20406800 1 P P4 1 0.21950900 0.66967500 0.56872000 1 P P5 1 0.78049100 0.33032500 0.43128000 1 P P6 1 0.25605900 0.81949900 0.11725700 1 P P7 1 0.74394100 0.18050100 0.88274300 1 H H8 1 0.82293300 0.67536300 0.02476100 1 H H9 1 0.17706700 0.32463700 0.97523900 1 H H10 1 0.60731000 0.70791900 0.91903600 1 H H11 1 0.39269000 0.29208100 0.08096400 1 H H12 1 0.39657000 0.01354200 0.35658100 1 H H13 1 0.60343000 0.98645800 0.64341900 1 H H14 1 0.76540500 0.85867000 0.57461800 1 H H15 1 0.23459500 0.14133000 0.42538200 1 O O16 1 0.95077900 0.70131800 0.50389400 1 O O17 1 0.04922100 0.29868200 0.49610600 1 O O18 1 0.70877700 0.50621600 0.38144000 1 O O19 1 0.29122300 0.49378400 0.61856000 1 O O20 1 0.52587400 0.76016000 0.17167100 1 O O21 1 0.47412600 0.23984000 0.82832900 1 O O22 1 0.42910100 0.75438500 0.45938200 1 O O23 1 0.57089900 0.24561500 0.54061800 1 O O24 1 0.04530000 0.71795700 0.21120200 1 O O25 1 0.95470000 0.28204300 0.78879800 1 O O26 1 0.77104000 0.95384900 0.29401800 1 O O27 1 0.22896000 0.04615100 0.70598200 1 O O28 1 0.20525700 0.73631000 0.69931400 1 O O29 1 0.79474300 0.26369000 0.30068600 1 O O30 1 0.25329300 0.80454300 0.96315200 1 O O31 1 0.74670700 0.19545700 0.03684800 1 O O32 1 0.79721300 0.00785600 0.88250400 1 O O33 1 0.20278700 0.99214400 0.11749600 1 O O34 1 0.79570000 0.68653600 0.92452700 1 O O35 1 0.20430000 0.31346400 0.07547300 1 O O36 1 0.76215900 0.91793800 0.64563500 1 O O37 1 0.23784100 0.08206200 0.35436500 1 " 703343,mp-703343,False,0.00655353571428563,-1.5507320529365076,1997,"# generated using pymatgen data_Li2Sn(H5O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07090400 _cell_length_b 5.06337600 _cell_length_c 10.65059035 _cell_angle_alpha 70.80389595 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Sn(H5O4)2 _chemical_formula_sum 'Li4 Sn2 H20 O16' _cell_volume 360.11747383 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.77449500 0.37923500 0.67735100 1 Li Li1 1 0.72550500 0.37923500 0.17735100 1 Li Li2 1 0.22550500 0.62076500 0.32264900 1 Li Li3 1 0.27449500 0.62076500 0.82264900 1 Sn Sn4 1 0.50000000 0.00000000 0.50000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.82630600 0.89976800 0.60247200 1 H H7 1 0.67369400 0.89976800 0.10247200 1 H H8 1 0.17369400 0.10023200 0.39752800 1 H H9 1 0.32630600 0.10023200 0.89752800 1 H H10 1 0.44879000 0.34319200 0.63775100 1 H H11 1 0.05121000 0.34319200 0.13775100 1 H H12 1 0.55121000 0.65680800 0.36224900 1 H H13 1 0.94879000 0.65680800 0.86224900 1 H H14 1 0.21727800 0.67183200 0.58533900 1 H H15 1 0.28272200 0.67183200 0.08533900 1 H H16 1 0.78272200 0.32816800 0.41466100 1 H H17 1 0.71727800 0.32816800 0.91466100 1 H H18 1 0.02467100 0.05448200 0.70645800 1 H H19 1 0.47532900 0.05448200 0.20645800 1 H H20 1 0.97532900 0.94551800 0.29354200 1 H H21 1 0.52467100 0.94551800 0.79354200 1 H H22 1 0.09458400 0.22223200 0.55409900 1 H H23 1 0.40541600 0.22223200 0.05409900 1 H H24 1 0.90541600 0.77776800 0.44590100 1 H H25 1 0.59458400 0.77776800 0.94590100 1 O O26 1 0.74796700 0.77319700 0.57084100 1 O O27 1 0.75203300 0.77319700 0.07084100 1 O O28 1 0.25203300 0.22680300 0.42915900 1 O O29 1 0.24796700 0.22680300 0.92915900 1 O O30 1 0.53900500 0.18679100 0.64670200 1 O O31 1 0.96099500 0.18679100 0.14670200 1 O O32 1 0.46099500 0.81320900 0.35329800 1 O O33 1 0.03900500 0.81320900 0.85329800 1 O O34 1 0.33566400 0.67711300 0.63243400 1 O O35 1 0.16433600 0.67711300 0.13243400 1 O O36 1 0.66433600 0.32288700 0.36756600 1 O O37 1 0.83566400 0.32288700 0.86756600 1 O O38 1 0.98865700 0.20172500 0.61936200 1 O O39 1 0.51134300 0.20172500 0.11936200 1 O O40 1 0.01134300 0.79827500 0.38063800 1 O O41 1 0.48865700 0.79827500 0.88063800 1 " 505314,mp-505314,False,0.029976098333321488,-2.5174171803256717,1997,"# generated using pymatgen data_Ca2MnFeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43713900 _cell_length_b 5.64741100 _cell_length_c 15.14717100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnFeO5 _chemical_formula_sum 'Ca8 Mn4 Fe4 O20' _cell_volume 465.10537616 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.01955800 0.52674400 0.10854900 1 Ca Ca1 1 0.51955800 0.97325600 0.39145100 1 Ca Ca2 1 0.48044200 0.02674400 0.89145100 1 Ca Ca3 1 0.98044200 0.47325600 0.60854900 1 Ca Ca4 1 0.98044200 0.47325600 0.89145100 1 Ca Ca5 1 0.48044200 0.02674400 0.60854900 1 Ca Ca6 1 0.51955800 0.97325600 0.10854900 1 Ca Ca7 1 0.01955800 0.52674400 0.39145100 1 Mn Mn8 1 0.00000000 0.00000000 0.00000000 1 Mn Mn9 1 0.50000000 0.50000000 0.50000000 1 Mn Mn10 1 0.50000000 0.50000000 0.00000000 1 Mn Mn11 1 0.00000000 0.00000000 0.50000000 1 Fe Fe12 1 0.05223400 0.06651900 0.25000000 1 Fe Fe13 1 0.55223400 0.43348100 0.25000000 1 Fe Fe14 1 0.44776600 0.56651900 0.75000000 1 Fe Fe15 1 0.94776600 0.93348100 0.75000000 1 O O16 1 0.74309500 0.76423900 0.98433600 1 O O17 1 0.24309500 0.73576100 0.51566400 1 O O18 1 0.75690500 0.26423900 0.01566400 1 O O19 1 0.25690500 0.23576100 0.48433600 1 O O20 1 0.25690500 0.23576100 0.01566400 1 O O21 1 0.75690500 0.26423900 0.48433600 1 O O22 1 0.24309500 0.73576100 0.98433600 1 O O23 1 0.74309500 0.76423900 0.51566400 1 O O24 1 0.96805100 0.92530700 0.14273000 1 O O25 1 0.46805100 0.57469300 0.35727000 1 O O26 1 0.53194900 0.42530700 0.85727000 1 O O27 1 0.03194900 0.07469300 0.64273000 1 O O28 1 0.03194900 0.07469300 0.85727000 1 O O29 1 0.53194900 0.42530700 0.64273000 1 O O30 1 0.46805100 0.57469300 0.14273000 1 O O31 1 0.96805100 0.92530700 0.35727000 1 O O32 1 0.91029900 0.38321900 0.25000000 1 O O33 1 0.41029900 0.11678100 0.25000000 1 O O34 1 0.58970100 0.88321900 0.75000000 1 O O35 1 0.08970100 0.61678100 0.75000000 1 " 1204532,mp-1204532,False,0.10076270638888385,-1.8198560530555556,1997,"# generated using pymatgen data_V(BiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84380700 _cell_length_b 6.98296900 _cell_length_c 10.91055417 _cell_angle_alpha 72.33370038 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V(BiO3)2 _chemical_formula_sum 'V4 Bi8 O24' _cell_volume 569.42151026 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.05012800 0.87849300 0.33378600 1 V V1 1 0.55012800 0.12150700 0.16621400 1 V V2 1 0.94987200 0.12150700 0.66621400 1 V V3 1 0.44987200 0.87849300 0.83378600 1 Bi Bi4 1 0.89615600 0.73472200 0.98625100 1 Bi Bi5 1 0.39615600 0.26527800 0.51374900 1 Bi Bi6 1 0.10384400 0.26527800 0.01374900 1 Bi Bi7 1 0.60384400 0.73472200 0.48625100 1 Bi Bi8 1 0.33304000 0.62079200 0.16231100 1 Bi Bi9 1 0.83304000 0.37920800 0.33768900 1 Bi Bi10 1 0.66696000 0.37920800 0.83768900 1 Bi Bi11 1 0.16696000 0.62079200 0.66231100 1 O O12 1 0.09932100 0.51829700 0.09059000 1 O O13 1 0.59932100 0.48170300 0.40941000 1 O O14 1 0.90067900 0.48170300 0.90941000 1 O O15 1 0.40067900 0.51829700 0.59059000 1 O O16 1 0.75115900 0.58537500 0.15517100 1 O O17 1 0.25115900 0.41462500 0.34482900 1 O O18 1 0.24884100 0.41462500 0.84482900 1 O O19 1 0.74884100 0.58537500 0.65517100 1 O O20 1 0.12778200 0.82080700 0.19809000 1 O O21 1 0.62778200 0.17919300 0.30191000 1 O O22 1 0.87221800 0.17919300 0.80191000 1 O O23 1 0.37221800 0.82080700 0.69809000 1 O O24 1 0.19916200 0.85723000 0.45709200 1 O O25 1 0.69916200 0.14277000 0.04290800 1 O O26 1 0.80083800 0.14277000 0.54290800 1 O O27 1 0.30083800 0.85723000 0.95709200 1 O O28 1 0.88283000 0.71274300 0.40194400 1 O O29 1 0.38283000 0.28725700 0.09805600 1 O O30 1 0.11717000 0.28725700 0.59805600 1 O O31 1 0.61717000 0.71274300 0.90194400 1 O O32 1 0.98191700 0.12431200 0.27324400 1 O O33 1 0.48191700 0.87568800 0.22675600 1 O O34 1 0.01808300 0.87568800 0.72675600 1 O O35 1 0.51808300 0.12431200 0.77324400 1 " 1200207,mp-1200207,False,0.0,-0.1417468068920143,1997,"# generated using pymatgen data_Cs8Ga11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.13348313 _cell_length_b 18.13348313 _cell_length_c 18.13348268 _cell_angle_alpha 32.43867149 _cell_angle_beta 32.43867149 _cell_angle_gamma 32.43867285 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs8Ga11 _chemical_formula_sum 'Cs16 Ga22' _cell_volume 1525.35830232 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.40289000 0.18636200 0.84232300 1 Cs Cs1 1 0.84232300 0.40289000 0.18636200 1 Cs Cs2 1 0.18636200 0.84232300 0.40289000 1 Cs Cs3 1 0.34232300 0.68636200 0.90289000 1 Cs Cs4 1 0.90289000 0.34232300 0.68636200 1 Cs Cs5 1 0.68636200 0.90289000 0.34232300 1 Cs Cs6 1 0.59711000 0.81363800 0.15767700 1 Cs Cs7 1 0.15767700 0.59711000 0.81363800 1 Cs Cs8 1 0.81363800 0.15767700 0.59711000 1 Cs Cs9 1 0.65767700 0.31363800 0.09711000 1 Cs Cs10 1 0.09711000 0.65767700 0.31363800 1 Cs Cs11 1 0.31363800 0.09711000 0.65767700 1 Cs Cs12 1 0.42218400 0.42218400 0.42218400 1 Cs Cs13 1 0.92218400 0.92218400 0.92218400 1 Cs Cs14 1 0.57781600 0.57781600 0.57781600 1 Cs Cs15 1 0.07781600 0.07781600 0.07781600 1 Ga Ga16 1 0.43688600 0.06311400 0.25000000 1 Ga Ga17 1 0.25000000 0.43688600 0.06311400 1 Ga Ga18 1 0.06311400 0.25000000 0.43688600 1 Ga Ga19 1 0.75000000 0.56311400 0.93688600 1 Ga Ga20 1 0.93688600 0.75000000 0.56311400 1 Ga Ga21 1 0.56311400 0.93688600 0.75000000 1 Ga Ga22 1 0.79412700 0.79412700 0.79412700 1 Ga Ga23 1 0.29412700 0.29412700 0.29412700 1 Ga Ga24 1 0.20587300 0.20587300 0.20587300 1 Ga Ga25 1 0.70587300 0.70587300 0.70587300 1 Ga Ga26 1 0.03284300 0.52492300 0.77353900 1 Ga Ga27 1 0.77353900 0.03284300 0.52492300 1 Ga Ga28 1 0.52492300 0.77353900 0.03284300 1 Ga Ga29 1 0.27353900 0.02492300 0.53284300 1 Ga Ga30 1 0.53284300 0.27353900 0.02492300 1 Ga Ga31 1 0.02492300 0.53284300 0.27353900 1 Ga Ga32 1 0.96715700 0.47507700 0.22646100 1 Ga Ga33 1 0.22646100 0.96715700 0.47507700 1 Ga Ga34 1 0.47507700 0.22646100 0.96715700 1 Ga Ga35 1 0.72646100 0.97507700 0.46715700 1 Ga Ga36 1 0.46715700 0.72646100 0.97507700 1 Ga Ga37 1 0.97507700 0.46715700 0.72646100 1 " 570271,mp-570271,False,0.0,-0.2883702890476191,1997,"# generated using pymatgen data_Ti4FeBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87280023 _cell_length_b 7.87280023 _cell_length_c 7.87280023 _cell_angle_alpha 95.71066860 _cell_angle_beta 95.71066860 _cell_angle_gamma 143.22473898 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4FeBi2 _chemical_formula_sum 'Ti8 Fe2 Bi4' _cell_volume 277.21804627 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.57971400 0.69087600 0.27059000 1 Ti Ti1 1 0.92028600 0.19087600 0.11116300 1 Ti Ti2 1 0.30912400 0.57971400 0.88883700 1 Ti Ti3 1 0.80912400 0.92028600 0.72941000 1 Ti Ti4 1 0.69087600 0.42028600 0.11116300 1 Ti Ti5 1 0.07971400 0.80912400 0.88883700 1 Ti Ti6 1 0.42028600 0.30912400 0.72941000 1 Ti Ti7 1 0.19087600 0.07971400 0.27059000 1 Fe Fe8 1 0.75000000 0.75000000 0.00000000 1 Fe Fe9 1 0.25000000 0.25000000 0.00000000 1 Bi Bi10 1 0.36097400 0.86097400 0.22194800 1 Bi Bi11 1 0.13902600 0.36097400 0.50000000 1 Bi Bi12 1 0.63902600 0.13902600 0.77805200 1 Bi Bi13 1 0.86097400 0.63902600 0.50000000 1 " 559460,mp-559460,False,0.004994148541666021,-3.1920991526748086,1997,"# generated using pymatgen data_Cs2Ti(Si2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78135180 _cell_length_b 7.78135180 _cell_length_c 15.48663423 _cell_angle_alpha 74.30537137 _cell_angle_beta 74.30537137 _cell_angle_gamma 58.01663258 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ti(Si2O5)3 _chemical_formula_sum 'Cs4 Ti2 Si12 O30' _cell_volume 756.36014818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.85815000 0.37570300 0.59000300 1 Cs Cs1 1 0.14185000 0.62429700 0.40999700 1 Cs Cs2 1 0.37570300 0.85815000 0.09000300 1 Cs Cs3 1 0.62429700 0.14185000 0.90999700 1 Ti Ti4 1 0.00000000 0.50000000 0.00000000 1 Ti Ti5 1 0.50000000 0.00000000 0.50000000 1 Si Si6 1 0.74896100 0.60362100 0.83353100 1 Si Si7 1 0.80471100 0.88408200 0.64389900 1 Si Si8 1 0.11591800 0.19528900 0.85610100 1 Si Si9 1 0.60362100 0.74896100 0.33353100 1 Si Si10 1 0.88408200 0.80471100 0.14389900 1 Si Si11 1 0.27102700 0.73436300 0.85401100 1 Si Si12 1 0.26563700 0.72897300 0.64598900 1 Si Si13 1 0.19528900 0.11591800 0.35610100 1 Si Si14 1 0.25103900 0.39637900 0.16646900 1 Si Si15 1 0.73436300 0.27102700 0.35401100 1 Si Si16 1 0.39637900 0.25103900 0.66646900 1 Si Si17 1 0.72897300 0.26563700 0.14598900 1 O O18 1 0.51072300 0.65552100 0.85896300 1 O O19 1 0.79335300 0.71361000 0.73063200 1 O O20 1 0.13300800 0.96916000 0.87847700 1 O O21 1 0.58303500 0.19999800 0.42496900 1 O O22 1 0.65552100 0.51072300 0.35896300 1 O O23 1 0.48927700 0.34447900 0.14103700 1 O O24 1 0.96916000 0.13300800 0.37847700 1 O O25 1 0.25331000 0.74669000 0.75000000 1 O O26 1 0.18690600 0.34030300 0.09202400 1 O O27 1 0.80000200 0.41696500 0.07503100 1 O O28 1 0.74669000 0.25331000 0.25000000 1 O O29 1 0.14437400 0.24942100 0.94263100 1 O O30 1 0.19999800 0.58303500 0.92496900 1 O O31 1 0.35450300 0.88455700 0.32770900 1 O O32 1 0.71361000 0.79335300 0.23063200 1 O O33 1 0.81309400 0.65969700 0.90797600 1 O O34 1 0.24942100 0.14437400 0.44263100 1 O O35 1 0.86699200 0.03084000 0.12152300 1 O O36 1 0.28639000 0.20664700 0.76936800 1 O O37 1 0.34447900 0.48927700 0.64103700 1 O O38 1 0.65969700 0.81309400 0.40797600 1 O O39 1 0.75057900 0.85562600 0.55736900 1 O O40 1 0.88455700 0.35450300 0.82770900 1 O O41 1 0.41696500 0.80000200 0.57503100 1 O O42 1 0.64549700 0.11544300 0.67229100 1 O O43 1 0.03084000 0.86699200 0.62152300 1 O O44 1 0.11544300 0.64549700 0.17229100 1 O O45 1 0.20664700 0.28639000 0.26936800 1 O O46 1 0.34030300 0.18690600 0.59202400 1 O O47 1 0.85562600 0.75057900 0.05736900 1 " 567584,mp-567584,False,0.0020052216666677225,-0.6362652333333342,1997,"# generated using pymatgen data_Hf2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84691763 _cell_length_b 7.84691763 _cell_length_c 10.12845894 _cell_angle_alpha 89.76040793 _cell_angle_beta 89.76040793 _cell_angle_gamma 27.69965792 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Te _chemical_formula_sum 'Hf8 Te4' _cell_volume 289.89317898 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25506100 0.25506100 0.38244600 1 Hf Hf1 1 0.78155800 0.78155800 0.12732300 1 Hf Hf2 1 0.40738300 0.40738300 0.65238700 1 Hf Hf3 1 0.21844200 0.21844200 0.87267700 1 Hf Hf4 1 0.74493900 0.74493900 0.61755400 1 Hf Hf5 1 0.08556600 0.08556600 0.58056100 1 Hf Hf6 1 0.91443400 0.91443400 0.41943900 1 Hf Hf7 1 0.59261700 0.59261700 0.34761300 1 Te Te8 1 0.42107200 0.42107200 0.19460900 1 Te Te9 1 0.13501700 0.13501700 0.13290500 1 Te Te10 1 0.86498300 0.86498300 0.86709500 1 Te Te11 1 0.57892800 0.57892800 0.80539100 1 " 555007,mp-555007,False,0.0,-2.3442288421153856,1997,"# generated using pymatgen data_Rb4V5CdClO15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.28674300 _cell_length_b 9.28674300 _cell_length_c 5.78633300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4V5CdClO15 _chemical_formula_sum 'Rb4 V5 Cd1 Cl1 O15' _cell_volume 499.03416296 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.67648600 0.83523900 0.93796600 1 Rb Rb1 1 0.16476100 0.67648600 0.93796600 1 Rb Rb2 1 0.32351400 0.16476100 0.93796600 1 Rb Rb3 1 0.83523900 0.32351400 0.93796600 1 V V4 1 0.61763800 0.14266300 0.46111500 1 V V5 1 0.14266300 0.38236200 0.46111500 1 V V6 1 0.38236200 0.85733700 0.46111500 1 V V7 1 0.50000000 0.50000000 0.48879300 1 V V8 1 0.85733700 0.61763800 0.46111500 1 Cd Cd9 1 0.00000000 0.00000000 0.48957500 1 Cl Cl10 1 0.00000000 0.00000000 0.04385800 1 O O11 1 0.14302800 0.38528100 0.17268700 1 O O12 1 0.00000000 0.50000000 0.57203300 1 O O13 1 0.78735100 0.11229100 0.56235100 1 O O14 1 0.11229100 0.21264900 0.56235100 1 O O15 1 0.61471900 0.14302800 0.17268700 1 O O16 1 0.50000000 0.50000000 0.20819600 1 O O17 1 0.21264900 0.88770900 0.56235100 1 O O18 1 0.44575500 0.68982600 0.57563500 1 O O19 1 0.68982600 0.55424500 0.57563500 1 O O20 1 0.31017400 0.44575500 0.57563500 1 O O21 1 0.50000000 0.00000000 0.57203300 1 O O22 1 0.38528100 0.85697200 0.17268700 1 O O23 1 0.88770900 0.78735100 0.56235100 1 O O24 1 0.85697200 0.61471900 0.17268700 1 O O25 1 0.55424500 0.31017400 0.57563500 1 " 1104880,mp-1104880,False,0.0,-0.43692461857142867,1997,"# generated using pymatgen data_Lu5Re2C7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14936990 _cell_length_b 8.14936990 _cell_length_c 3.34377000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 121.65187580 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu5Re2C7 _chemical_formula_sum 'Lu5 Re2 C7' _cell_volume 189.03520337 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.33663400 0.07828600 0.50000000 1 Lu Lu1 1 0.66336600 0.92171400 0.50000000 1 Lu Lu2 1 0.07828600 0.33663400 0.50000000 1 Lu Lu3 1 0.92171400 0.66336600 0.50000000 1 Lu Lu4 1 0.50000000 0.50000000 0.00000000 1 Re Re5 1 0.28435000 0.71565000 0.00000000 1 Re Re6 1 0.71565000 0.28435000 0.00000000 1 C C7 1 0.17120600 0.17120600 0.00000000 1 C C8 1 0.82879400 0.82879400 0.00000000 1 C C9 1 0.00000000 0.00000000 0.00000000 1 C C10 1 0.37690800 0.62309200 0.50000000 1 C C11 1 0.62309200 0.37690800 0.50000000 1 C C12 1 0.50000000 0.00000000 0.00000000 1 C C13 1 0.00000000 0.50000000 0.00000000 1 " 18840,mp-18840,False,0.014897840333333079,-2.4674214812528743,1997,"# generated using pymatgen data_BaMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89412336 _cell_length_b 7.89412336 _cell_length_c 7.89412318 _cell_angle_alpha 42.84145528 _cell_angle_beta 42.84145528 _cell_angle_gamma 42.84145389 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnO3 _chemical_formula_sum 'Ba3 Mn3 O9' _cell_volume 206.09811068 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.77925400 0.77925400 0.77925400 1 Ba Ba1 1 0.22074600 0.22074600 0.22074600 1 Ba Ba2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 0.61879700 0.61879700 0.61879700 1 Mn Mn4 1 0.38120300 0.38120300 0.38120300 1 Mn Mn5 1 0.50000000 0.50000000 0.50000000 1 O O6 1 0.00000000 0.50000000 0.50000000 1 O O7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.50000000 0.50000000 0.00000000 1 O O9 1 0.29453200 0.29453200 0.73578900 1 O O10 1 0.73578900 0.29453200 0.29453200 1 O O11 1 0.29453200 0.73578900 0.29453200 1 O O12 1 0.26421100 0.70546800 0.70546800 1 O O13 1 0.70546800 0.70546800 0.26421100 1 O O14 1 0.70546800 0.26421100 0.70546800 1 " 18518,mp-18518,False,0.0,-2.942397058074713,1997,"# generated using pymatgen data_Rb2NaMn3F12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28928500 _cell_length_b 7.65951658 _cell_length_c 10.36300464 _cell_angle_alpha 89.87657229 _cell_angle_beta 86.65216816 _cell_angle_gamma 89.51309140 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaMn3F12 _chemical_formula_sum 'Rb4 Na2 Mn6 F24' _cell_volume 577.58234292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.51789000 0.74881800 0.60646600 1 Rb Rb1 1 0.48211000 0.25118200 0.39353400 1 Rb Rb2 1 0.02680300 0.26258600 0.13868900 1 Rb Rb3 1 0.97319700 0.73741400 0.86131100 1 Na Na4 1 0.70779200 0.23834700 0.74606200 1 Na Na5 1 0.29220800 0.76165300 0.25393800 1 Mn Mn6 1 0.81137300 0.74806900 0.21635600 1 Mn Mn7 1 0.18862700 0.25193100 0.78364400 1 Mn Mn8 1 0.00000000 0.50000000 0.50000000 1 Mn Mn9 1 0.00000000 0.00000000 0.50000000 1 Mn Mn10 1 0.50000000 0.00000000 0.00000000 1 Mn Mn11 1 0.50000000 0.50000000 0.00000000 1 F F12 1 0.03984600 0.72928400 0.12715400 1 F F13 1 0.96015400 0.27071600 0.87284600 1 F F14 1 0.59057200 0.76798200 0.31458800 1 F F15 1 0.40942800 0.23201800 0.68541200 1 F F16 1 0.76744000 0.43361600 0.56674400 1 F F17 1 0.23256000 0.56638400 0.43325600 1 F F18 1 0.75296300 0.04925300 0.54604000 1 F F19 1 0.24703700 0.95074700 0.45396000 1 F F20 1 0.63165600 0.95275100 0.84272900 1 F F21 1 0.36834400 0.04724900 0.15727100 1 F F22 1 0.62084400 0.53345700 0.83785900 1 F F23 1 0.37915600 0.46654300 0.16214100 1 F F24 1 0.58552500 0.23324400 0.98738800 1 F F25 1 0.41447500 0.76675600 0.01261200 1 F F26 1 0.27792200 0.44478600 0.91869100 1 F F27 1 0.72207800 0.55521400 0.08130900 1 F F28 1 0.25530300 0.06756200 0.89777200 1 F F29 1 0.74469700 0.93243800 0.10222800 1 F F30 1 0.05864100 0.05353700 0.67223000 1 F F31 1 0.94135900 0.94646300 0.32777000 1 F F32 1 0.94907600 0.73269900 0.56391900 1 F F33 1 0.05092400 0.26730100 0.43608100 1 F F34 1 0.11912900 0.44581500 0.67910200 1 F F35 1 0.88087100 0.55418500 0.32089800 1 " 18525,mp-18525,False,0.0,-2.651355032920259,1997,"# generated using pymatgen data_TbMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79328000 _cell_length_b 7.38493100 _cell_length_c 8.59228600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMn2O5 _chemical_formula_sum 'Tb4 Mn8 O20' _cell_volume 367.60354049 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.36197100 0.67080800 1 Tb Tb1 1 0.00000000 0.63802900 0.32919200 1 Tb Tb2 1 0.00000000 0.86197100 0.82919200 1 Tb Tb3 1 0.00000000 0.13802900 0.17080800 1 Mn Mn4 1 0.50000000 0.08877800 0.84878200 1 Mn Mn5 1 0.50000000 0.91122200 0.15121800 1 Mn Mn6 1 0.50000000 0.58877800 0.65121800 1 Mn Mn7 1 0.50000000 0.41122200 0.34878200 1 Mn Mn8 1 0.25399800 0.50000000 0.00000000 1 Mn Mn9 1 0.74600200 0.00000000 0.50000000 1 Mn Mn10 1 0.74600200 0.50000000 0.00000000 1 Mn Mn11 1 0.25399800 0.00000000 0.50000000 1 O O12 1 0.24110200 0.89414400 0.29307200 1 O O13 1 0.24110200 0.10585600 0.70692800 1 O O14 1 0.75889800 0.39414400 0.20692800 1 O O15 1 0.75889800 0.60585600 0.79307200 1 O O16 1 0.75889800 0.10585600 0.70692800 1 O O17 1 0.75889800 0.89414400 0.29307200 1 O O18 1 0.24110200 0.60585600 0.79307200 1 O O19 1 0.24110200 0.39414400 0.20692800 1 O O20 1 0.50000000 0.34891100 0.93098800 1 O O21 1 0.50000000 0.65108900 0.06901200 1 O O22 1 0.50000000 0.84891100 0.56901200 1 O O23 1 0.50000000 0.15108900 0.43098800 1 O O24 1 0.27105800 0.00000000 0.00000000 1 O O25 1 0.72894200 0.50000000 0.50000000 1 O O26 1 0.72894200 0.00000000 0.00000000 1 O O27 1 0.27105800 0.50000000 0.50000000 1 O O28 1 0.00000000 0.16307000 0.44331400 1 O O29 1 0.00000000 0.83693000 0.55668600 1 O O30 1 0.00000000 0.66307000 0.05668600 1 O O31 1 0.00000000 0.33693000 0.94331400 1 " 560493,mp-560493,False,0.0384178045833341,-1.3093323878124998,1997,"# generated using pymatgen data_Ba2V(CuS2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83402148 _cell_length_b 8.83402148 _cell_length_c 10.75884389 _cell_angle_alpha 53.75309796 _cell_angle_beta 53.75309796 _cell_angle_gamma 61.11204268 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2V(CuS2)3 _chemical_formula_sum 'Ba4 V2 Cu6 S12' _cell_volume 534.46443920 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.85485000 0.78511000 0.05556700 1 Ba Ba1 1 0.21489000 0.14515000 0.44443300 1 Ba Ba2 1 0.14515000 0.21489000 0.94443300 1 Ba Ba3 1 0.78511000 0.85485000 0.55556700 1 V V4 1 0.36138300 0.63861700 0.25000000 1 V V5 1 0.63861700 0.36138300 0.75000000 1 Cu Cu6 1 0.32318400 0.65365100 0.50761700 1 Cu Cu7 1 0.65365100 0.32318400 0.00761700 1 Cu Cu8 1 0.33409800 0.66590200 0.75000000 1 Cu Cu9 1 0.66590200 0.33409800 0.25000000 1 Cu Cu10 1 0.67681600 0.34634900 0.49238300 1 Cu Cu11 1 0.34634900 0.67681600 0.99238300 1 S S12 1 0.61581500 0.61550600 0.01795900 1 S S13 1 0.69545000 0.06442800 0.23787700 1 S S14 1 0.38418400 0.38449400 0.98204100 1 S S15 1 0.65196500 0.10487200 0.75657500 1 S S16 1 0.30455000 0.93557200 0.76212300 1 S S17 1 0.06442800 0.69545000 0.73787700 1 S S18 1 0.34803500 0.89512800 0.24342500 1 S S19 1 0.38449400 0.38418500 0.48204100 1 S S20 1 0.10487200 0.65196500 0.25657500 1 S S21 1 0.93557200 0.30455000 0.26212300 1 S S22 1 0.61550600 0.61581500 0.51795900 1 S S23 1 0.89512800 0.34803500 0.74342500 1 " 705439,mp-705439,False,1.317152186875001,0.6228780133333339,1997,"# generated using pymatgen data_CuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.42129100 _cell_length_b 6.44595200 _cell_length_c 7.06704300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuO2 _chemical_formula_sum 'Cu1 O2' _cell_volume 110.29905428 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.00000000 1 O O1 1 0.00000000 0.50000000 0.41243500 1 O O2 1 0.00000000 0.50000000 0.58756500 1 " 1196004,mp-1196004,False,0.0,-1.9438283836842114,1997,"# generated using pymatgen data_Re2Sb4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89214500 _cell_length_b 9.57433371 _cell_length_c 10.21282504 _cell_angle_alpha 72.58799642 _cell_angle_beta 68.81976869 _cell_angle_gamma 66.57984615 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2Sb4O13 _chemical_formula_sum 'Re4 Sb8 O26' _cell_volume 649.27532313 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.31860700 0.54560700 0.21763800 1 Re Re1 1 0.68139300 0.45439300 0.78236200 1 Re Re2 1 0.15405700 0.67068800 0.63275200 1 Re Re3 1 0.84594300 0.32931200 0.36724800 1 Sb Sb4 1 0.78985000 0.09538400 0.10982100 1 Sb Sb5 1 0.21015000 0.90461600 0.89017900 1 Sb Sb6 1 0.69860800 0.84675300 0.44160100 1 Sb Sb7 1 0.30139200 0.15324700 0.55839900 1 Sb Sb8 1 0.79117100 0.73789800 0.03923500 1 Sb Sb9 1 0.20882900 0.26210200 0.96076500 1 Sb Sb10 1 0.66995500 0.03966000 0.73349200 1 Sb Sb11 1 0.33004500 0.96034000 0.26650800 1 O O12 1 0.92725800 0.90626600 0.99539000 1 O O13 1 0.07274200 0.09373400 0.00461000 1 O O14 1 0.57293900 0.99426400 0.59237300 1 O O15 1 0.42706100 0.00573600 0.40762700 1 O O16 1 0.84564600 0.97693000 0.29286700 1 O O17 1 0.15435400 0.02307000 0.70713300 1 O O18 1 0.65830300 0.85620200 0.88860100 1 O O19 1 0.34169700 0.14379800 0.11139900 1 O O20 1 0.61931700 0.86637900 0.19371000 1 O O21 1 0.38068300 0.13362100 0.80629000 1 O O22 1 0.48083400 0.65270100 0.14903200 1 O O23 1 0.51916600 0.34729900 0.85096800 1 O O24 1 0.14036800 0.62244900 0.36329500 1 O O25 1 0.85963200 0.37755100 0.63670500 1 O O26 1 0.43464100 0.34878500 0.27121900 1 O O27 1 0.56535900 0.65121500 0.72878100 1 O O28 1 0.21136100 0.56771000 0.08624000 1 O O29 1 0.78863900 0.43229000 0.91376000 1 O O30 1 0.13955700 0.70325500 0.79804400 1 O O31 1 0.86044300 0.29674500 0.20195600 1 O O32 1 0.94635400 0.80782300 0.58224500 1 O O33 1 0.05364600 0.19217700 0.41775500 1 O O34 1 0.15912400 0.48047500 0.66198700 1 O O35 1 0.84087600 0.51952500 0.33801300 1 O O36 1 0.36432500 0.69624800 0.50647900 1 O O37 1 0.63567500 0.30375200 0.49352100 1 " 28450,mp-28450,False,0.0,-2.743856606153846,1997,"# generated using pymatgen data_Li4P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26054200 _cell_length_b 7.21548039 _cell_length_c 8.66200598 _cell_angle_alpha 102.67262048 _cell_angle_beta 89.98018263 _cell_angle_gamma 111.11651365 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4P2O7 _chemical_formula_sum 'Li8 P4 O14' _cell_volume 298.11645609 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25553700 0.14497700 0.01202900 1 Li Li1 1 0.74446300 0.85502300 0.98797100 1 Li Li2 1 0.60432300 0.58872700 0.24834700 1 Li Li3 1 0.39567700 0.41127300 0.75165300 1 Li Li4 1 0.97223100 0.32773800 0.20872400 1 Li Li5 1 0.02776900 0.67226200 0.79127600 1 Li Li6 1 0.94304800 0.24188600 0.54920400 1 Li Li7 1 0.05695200 0.75811400 0.45079600 1 P P8 1 0.42601000 0.21329800 0.36804400 1 P P9 1 0.57399000 0.78670200 0.63195600 1 P P10 1 0.21572800 0.77924100 0.15449800 1 P P11 1 0.78427200 0.22075900 0.84550200 1 O O12 1 0.48008800 0.74175900 0.12566000 1 O O13 1 0.99387000 0.60572000 0.20931600 1 O O14 1 0.00613000 0.39428000 0.79068400 1 O O15 1 0.11708900 0.84859100 0.01802400 1 O O16 1 0.26743900 0.74335000 0.62354500 1 O O17 1 0.73256100 0.25665000 0.37645500 1 O O18 1 0.68515600 0.73218900 0.47381000 1 O O19 1 0.31484400 0.26781100 0.52619000 1 O O20 1 0.66177800 0.70240300 0.76349600 1 O O21 1 0.33822200 0.29759700 0.23650400 1 O O22 1 0.26693100 0.96238400 0.31610600 1 O O23 1 0.73306900 0.03761600 0.68389400 1 O O24 1 0.88291100 0.15140900 0.98197600 1 O O25 1 0.51991200 0.25824100 0.87434000 1 " 699317,mp-699317,False,0.1492308606725219,-1.271185555426497,1997,"# generated using pymatgen data_Na2H6C4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35764219 _cell_length_b 8.35764219 _cell_length_c 14.79774018 _cell_angle_alpha 64.91782279 _cell_angle_beta 64.91782279 _cell_angle_gamma 24.78086549 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2H6C4O7 _chemical_formula_sum 'Na4 H12 C8 O14' _cell_volume 390.30830417 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.89428600 0.40140000 0.27897000 1 Na Na1 1 0.59860000 0.10571400 0.22103000 1 Na Na2 1 0.10571400 0.59860000 0.72103000 1 Na Na3 1 0.40140000 0.89428600 0.77897000 1 H H4 1 0.90022500 0.16322100 0.19067100 1 H H5 1 0.83677900 0.09977500 0.30932900 1 H H6 1 0.09977500 0.83677900 0.80932900 1 H H7 1 0.16322100 0.90022500 0.69067100 1 H H8 1 0.25743100 0.76595900 0.41386400 1 H H9 1 0.23404100 0.74256900 0.08613600 1 H H10 1 0.74256900 0.23404100 0.58613600 1 H H11 1 0.76595900 0.25743100 0.91386400 1 H H12 1 0.28960400 0.88938700 0.44895600 1 H H13 1 0.11061300 0.71039600 0.05104400 1 H H14 1 0.71039600 0.11061300 0.55104400 1 H H15 1 0.88938700 0.28960400 0.94895600 1 C C16 1 0.00591500 0.51028000 0.42617300 1 C C17 1 0.48972000 0.99408500 0.07382700 1 C C18 1 0.99408500 0.48972000 0.57382700 1 C C19 1 0.51028000 0.00591500 0.92617300 1 C C20 1 0.95961800 0.67178400 0.47612800 1 C C21 1 0.32821600 0.04038200 0.02387200 1 C C22 1 0.04038200 0.32821600 0.52387200 1 C C23 1 0.67178400 0.95961800 0.97612800 1 O O24 1 0.01123400 0.52576200 0.33626200 1 O O25 1 0.47423800 0.98876600 0.16373800 1 O O26 1 0.98876600 0.47423800 0.66373800 1 O O27 1 0.52576200 0.01123400 0.83626200 1 O O28 1 0.90656900 0.88351100 0.44698300 1 O O29 1 0.11648900 0.09343100 0.05301700 1 O O30 1 0.09343100 0.11648900 0.55301700 1 O O31 1 0.88351100 0.90656900 0.94698300 1 O O32 1 0.70810000 0.29190000 0.25000000 1 O O33 1 0.29190000 0.70810000 0.75000000 1 O O34 1 0.34253200 0.81325500 0.39041200 1 O O35 1 0.18674500 0.65746800 0.10958800 1 O O36 1 0.65746800 0.18674500 0.60958800 1 O O37 1 0.81325500 0.34253200 0.89041200 1 " 505310,mp-505310,False,0.028111137884619275,-1.9420988358035711,1997,"# generated using pymatgen data_Sr3Fe2Cu2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.62087475 _cell_length_b 13.62087475 _cell_length_c 13.62087475 _cell_angle_alpha 163.26102040 _cell_angle_beta 163.26102040 _cell_angle_gamma 23.75823969 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Fe2Cu2S2O5 _chemical_formula_sum 'Sr3 Fe2 Cu2 S2 O5' _cell_volume 209.57267119 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1 Sr Sr1 1 0.64231600 0.64231600 0.00000000 1 Sr Sr2 1 0.35768400 0.35768400 0.00000000 1 Fe Fe3 1 0.07228600 0.07228600 0.00000000 1 Fe Fe4 1 0.92771400 0.92771400 0.00000000 1 Cu Cu5 1 0.75000000 0.25000000 0.50000000 1 Cu Cu6 1 0.25000000 0.75000000 0.50000000 1 S S7 1 0.19783100 0.19783100 0.00000000 1 S S8 1 0.80216900 0.80216900 0.00000000 1 O O9 1 0.58276000 0.08276000 0.50000000 1 O O10 1 0.08276000 0.58276000 0.50000000 1 O O11 1 0.41724000 0.91724000 0.50000000 1 O O12 1 0.91724000 0.41724000 0.50000000 1 O O13 1 0.00000000 0.00000000 0.00000000 1 " 28453,mp-28453,False,0.0,-0.9484246465862072,1997,"# generated using pymatgen data_CsAuI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65702163 _cell_length_b 8.65702163 _cell_length_c 8.65702163 _cell_angle_alpha 121.54054342 _cell_angle_beta 121.54054342 _cell_angle_gamma 87.35178869 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAuI3 _chemical_formula_sum 'Cs2 Au2 I6' _cell_volume 447.56313292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.25000000 0.50000000 1 Cs Cs1 1 0.25000000 0.75000000 0.50000000 1 Au Au2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 I I4 1 0.77340400 0.77340400 0.54680800 1 I I5 1 0.70998300 0.70998300 0.00000000 1 I I6 1 0.22659600 0.22659600 0.45319200 1 I I7 1 0.29001700 0.29001700 0.00000000 1 I I8 1 0.77340400 0.22659600 0.00000000 1 I I9 1 0.22659600 0.77340400 0.00000000 1 " 1204825,mp-1204825,False,0.0,-0.16893321021739174,1997,"# generated using pymatgen data_Gd(Zn10Co)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.93305281 _cell_length_b 9.93305281 _cell_length_c 9.93305281 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd(Zn10Co)2 _chemical_formula_sum 'Gd2 Zn40 Co4' _cell_volume 693.00000147 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.50000000 0.50000000 0.50000000 1 Gd Gd1 1 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.56891900 0.29894200 0.29894200 1 Zn Zn3 1 0.29894200 0.56891900 0.83319700 1 Zn Zn4 1 0.29894200 0.83319700 0.56891900 1 Zn Zn5 1 0.83319700 0.29894200 0.29894200 1 Zn Zn6 1 0.29894200 0.29894200 0.56891900 1 Zn Zn7 1 0.56891900 0.83319700 0.29894200 1 Zn Zn8 1 0.83319700 0.56891900 0.29894200 1 Zn Zn9 1 0.29894200 0.29894200 0.83319700 1 Zn Zn10 1 0.29894200 0.56891900 0.29894200 1 Zn Zn11 1 0.83319700 0.29894200 0.56891900 1 Zn Zn12 1 0.56891900 0.29894200 0.83319700 1 Zn Zn13 1 0.29894200 0.83319700 0.29894200 1 Zn Zn14 1 0.68108100 0.95105800 0.95105800 1 Zn Zn15 1 0.95105800 0.68108100 0.41680300 1 Zn Zn16 1 0.95105800 0.41680300 0.68108100 1 Zn Zn17 1 0.41680300 0.95105800 0.95105800 1 Zn Zn18 1 0.95105800 0.95105800 0.68108100 1 Zn Zn19 1 0.68108100 0.41680300 0.95105800 1 Zn Zn20 1 0.41680300 0.68108100 0.95105800 1 Zn Zn21 1 0.95105800 0.95105800 0.41680300 1 Zn Zn22 1 0.95105800 0.68108100 0.95105800 1 Zn Zn23 1 0.41680300 0.95105800 0.68108100 1 Zn Zn24 1 0.68108100 0.95105800 0.41680300 1 Zn Zn25 1 0.95105800 0.41680300 0.95105800 1 Zn Zn26 1 0.86402600 0.86402600 0.13597400 1 Zn Zn27 1 0.13597400 0.13597400 0.86402600 1 Zn Zn28 1 0.86402600 0.13597400 0.86402600 1 Zn Zn29 1 0.13597400 0.86402600 0.13597400 1 Zn Zn30 1 0.13597400 0.86402600 0.86402600 1 Zn Zn31 1 0.86402600 0.13597400 0.13597400 1 Zn Zn32 1 0.38597400 0.38597400 0.11402600 1 Zn Zn33 1 0.11402600 0.11402600 0.38597400 1 Zn Zn34 1 0.38597400 0.11402600 0.38597400 1 Zn Zn35 1 0.11402600 0.38597400 0.11402600 1 Zn Zn36 1 0.11402600 0.38597400 0.38597400 1 Zn Zn37 1 0.38597400 0.11402600 0.11402600 1 Zn Zn38 1 0.12500000 0.62500000 0.62500000 1 Zn Zn39 1 0.62500000 0.12500000 0.62500000 1 Zn Zn40 1 0.62500000 0.62500000 0.12500000 1 Zn Zn41 1 0.62500000 0.62500000 0.62500000 1 Co Co42 1 0.62500000 0.12500000 0.12500000 1 Co Co43 1 0.12500000 0.62500000 0.12500000 1 Co Co44 1 0.12500000 0.12500000 0.62500000 1 Co Co45 1 0.12500000 0.12500000 0.12500000 1 " 28454,mp-28454,False,0.22061039442935026,-1.852871098695652,1997,"# generated using pymatgen data_Sm(Mo4O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22477893 _cell_length_b 8.22477893 _cell_length_c 9.38740200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.94784694 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm(Mo4O7)2 _chemical_formula_sum 'Sm2 Mo16 O28' _cell_volume 628.92959660 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.95638300 0.04361700 0.50000000 1 Sm Sm1 1 0.45638300 0.54361700 0.00000000 1 Mo Mo2 1 0.46308800 0.88146300 0.37041400 1 Mo Mo3 1 0.11853700 0.53691200 0.62958600 1 Mo Mo4 1 0.96308800 0.38146300 0.12958600 1 Mo Mo5 1 0.61853700 0.03691200 0.87041400 1 Mo Mo6 1 0.33814300 0.49146600 0.35667500 1 Mo Mo7 1 0.50853400 0.66185700 0.64332500 1 Mo Mo8 1 0.83814300 0.99146600 0.14332500 1 Mo Mo9 1 0.00853400 0.16185700 0.85667500 1 Mo Mo10 1 0.74229100 0.63215600 0.37284500 1 Mo Mo11 1 0.24065800 0.89689200 0.85427400 1 Mo Mo12 1 0.24229100 0.13215600 0.12715500 1 Mo Mo13 1 0.86784400 0.75770900 0.87284500 1 Mo Mo14 1 0.60310800 0.25934200 0.35427400 1 Mo Mo15 1 0.74065800 0.39689200 0.64572600 1 Mo Mo16 1 0.10310800 0.75934200 0.14572600 1 Mo Mo17 1 0.36784400 0.25770900 0.62715500 1 O O18 1 0.31161400 0.68838600 0.50000000 1 O O19 1 0.81161400 0.18838600 0.00000000 1 O O20 1 0.78361000 0.21639000 0.50000000 1 O O21 1 0.28361000 0.71639000 0.00000000 1 O O22 1 0.66699400 0.81428400 0.49663900 1 O O23 1 0.18571600 0.33300600 0.50336100 1 O O24 1 0.16699400 0.31428400 0.00336100 1 O O25 1 0.68571600 0.83300600 0.99663900 1 O O26 1 0.52029300 0.66312400 0.25217900 1 O O27 1 0.33687600 0.47970700 0.74782100 1 O O28 1 0.02029300 0.16312400 0.24782100 1 O O29 1 0.83687600 0.97970700 0.75217900 1 O O30 1 0.91564600 0.82168800 0.29369800 1 O O31 1 0.17831200 0.08435400 0.70630200 1 O O32 1 0.41564600 0.32168800 0.20630200 1 O O33 1 0.67831200 0.58435400 0.79369800 1 O O34 1 0.42940900 0.10580800 0.47992200 1 O O35 1 0.89419200 0.57059100 0.52007800 1 O O36 1 0.45334600 0.86247900 0.75766000 1 O O37 1 0.13752100 0.54665400 0.24234000 1 O O38 1 0.95334600 0.36247900 0.74234000 1 O O39 1 0.63752100 0.04665400 0.25766000 1 O O40 1 0.56110900 0.23827800 0.75244800 1 O O41 1 0.92940900 0.60580800 0.02007800 1 O O42 1 0.06110900 0.73827800 0.74755200 1 O O43 1 0.26172200 0.93889100 0.25244800 1 O O44 1 0.39419200 0.07059100 0.97992200 1 O O45 1 0.76172200 0.43889100 0.24755200 1 " 28455,mp-28455,False,0.0,-1.973869450151515,1997,"# generated using pymatgen data_Hg2P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82829300 _cell_length_b 7.02887890 _cell_length_c 7.21282050 _cell_angle_alpha 77.64922640 _cell_angle_beta 67.47964602 _cell_angle_gamma 80.19622751 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2P2O7 _chemical_formula_sum 'Hg4 P4 O14' _cell_volume 310.88074134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.10380100 0.17317600 0.24656100 1 Hg Hg1 1 0.89619900 0.82682400 0.75343900 1 Hg Hg2 1 0.30283800 0.31674500 0.62290300 1 Hg Hg3 1 0.69716200 0.68325500 0.37709700 1 P P4 1 0.21209200 0.65979000 0.26290100 1 P P5 1 0.78790800 0.34021000 0.73709900 1 P P6 1 0.35856200 0.87061500 0.83215100 1 P P7 1 0.64143800 0.12938500 0.16784900 1 O O8 1 0.22408400 0.76720400 0.76645200 1 O O9 1 0.77591600 0.23279600 0.23354800 1 O O10 1 0.08045000 0.51924700 0.23567800 1 O O11 1 0.91955000 0.48075300 0.76432200 1 O O12 1 0.26204700 0.08122500 0.87982900 1 O O13 1 0.73795300 0.91877500 0.12017100 1 O O14 1 0.37054800 0.55865300 0.36943700 1 O O15 1 0.62945200 0.44134700 0.63056300 1 O O16 1 0.62234100 0.24942700 0.95637400 1 O O17 1 0.37765900 0.75057300 0.04362600 1 O O18 1 0.93441900 0.16934300 0.63825400 1 O O19 1 0.06558100 0.83065700 0.36174600 1 O O20 1 0.40941200 0.12923700 0.31822200 1 O O21 1 0.59058800 0.87076300 0.68177800 1 " 28456,mp-28456,False,0.0,-1.4458760337499994,1997,"# generated using pymatgen data_Sn15Os3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26012716 _cell_length_b 7.26012716 _cell_length_c 13.15431426 _cell_angle_alpha 74.05183942 _cell_angle_beta 74.05183942 _cell_angle_gamma 59.57295222 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn15Os3O14 _chemical_formula_sum 'Sn15 Os3 O14' _cell_volume 567.11018682 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.32917600 0.85336800 0.08882000 1 Sn Sn1 1 0.42336500 0.90484600 0.34672500 1 Sn Sn2 1 0.90484600 0.42336500 0.34672500 1 Sn Sn3 1 0.98556900 0.98556900 0.61904400 1 Sn Sn4 1 0.09058700 0.57070300 0.83795000 1 Sn Sn5 1 0.57070300 0.09058700 0.83795000 1 Sn Sn6 1 0.84968200 0.84968200 0.08031100 1 Sn Sn7 1 0.55733500 0.55733500 0.87256700 1 Sn Sn8 1 0.90456900 0.90456900 0.34101100 1 Sn Sn9 1 0.99540100 0.51092500 0.57445800 1 Sn Sn10 1 0.51092500 0.99540100 0.57445800 1 Sn Sn11 1 0.51291900 0.51291900 0.57910300 1 Sn Sn12 1 0.09746400 0.09746400 0.82259900 1 Sn Sn13 1 0.85336800 0.32917600 0.08882000 1 Sn Sn14 1 0.32112500 0.32112500 0.11120900 1 Os Os15 1 0.71141600 0.71141600 0.96512400 1 Os Os16 1 0.11590800 0.11590800 0.23116400 1 Os Os17 1 0.30219200 0.30219200 0.69441800 1 O O18 1 0.77538200 0.77538200 0.25179900 1 O O19 1 0.76405500 0.25649600 0.81570800 1 O O20 1 0.25649600 0.76405500 0.81570800 1 O O21 1 0.02348100 0.57512800 0.40675000 1 O O22 1 0.57512800 0.02348100 0.40675000 1 O O23 1 0.65554200 0.65554200 0.63238700 1 O O24 1 0.57588700 0.57588700 0.41049100 1 O O25 1 0.37595000 0.37595000 0.94240200 1 O O26 1 0.87664100 0.87664100 0.52643900 1 O O27 1 0.04225400 0.04225400 0.99028100 1 O O28 1 0.30550900 0.87637700 0.53276300 1 O O29 1 0.87637700 0.30550900 0.53276300 1 O O30 1 0.18241900 0.64703900 0.11488700 1 O O31 1 0.64703900 0.18241900 0.11488700 1 " 731713,mp-731713,False,0.028814476428598468,-2.043559385209361,1997,"# generated using pymatgen data_MnV2Pb2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93204400 _cell_length_b 8.24245122 _cell_length_c 9.09674285 _cell_angle_alpha 113.03762710 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2Pb2O9 _chemical_formula_sum 'Mn2 V4 Pb4 O18' _cell_volume 409.30926562 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 V V2 1 0.25000000 0.41478500 0.17398200 1 V V3 1 0.75000000 0.58521500 0.82601800 1 V V4 1 0.25000000 0.02114200 0.32306200 1 V V5 1 0.75000000 0.97885800 0.67693800 1 Pb Pb6 1 0.25000000 0.70965200 0.63318300 1 Pb Pb7 1 0.75000000 0.29034800 0.36681700 1 Pb Pb8 1 0.25000000 0.29165000 0.73062900 1 Pb Pb9 1 0.75000000 0.70835000 0.26937100 1 O O10 1 0.49078300 0.49020500 0.29125500 1 O O11 1 0.99078300 0.50979500 0.70874500 1 O O12 1 0.50921700 0.50979500 0.70874500 1 O O13 1 0.00921700 0.49020500 0.29125500 1 O O14 1 0.25000000 0.48952800 0.02855200 1 O O15 1 0.75000000 0.51047200 0.97144800 1 O O16 1 0.25000000 0.16875500 0.07992200 1 O O17 1 0.75000000 0.83124500 0.92007800 1 O O18 1 0.25000000 0.24367300 0.44207400 1 O O19 1 0.75000000 0.75632700 0.55792600 1 O O20 1 0.50138400 0.03153800 0.79945900 1 O O21 1 0.00138400 0.96846200 0.20054100 1 O O22 1 0.49861600 0.96846200 0.20054100 1 O O23 1 0.99861600 0.03153800 0.79945900 1 O O24 1 0.25000000 0.90664300 0.44106000 1 O O25 1 0.75000000 0.09335700 0.55894000 1 O O26 1 0.25000000 0.84147500 0.92142500 1 O O27 1 0.75000000 0.15852500 0.07857500 1 " 557618,mp-557618,False,0.0,-2.3968604403571425,1997,"# generated using pymatgen data_Rb4CuSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37319556 _cell_length_b 7.21984356 _cell_length_c 7.29564571 _cell_angle_alpha 114.54805955 _cell_angle_beta 100.23258755 _cell_angle_gamma 108.12025477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4CuSi2O7 _chemical_formula_sum 'Rb4 Cu1 Si2 O7' _cell_volume 271.31421418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.32243200 0.07747700 0.71510900 1 Rb Rb1 1 0.67756800 0.92252300 0.28489100 1 Rb Rb2 1 0.93144600 0.45650200 0.22188000 1 Rb Rb3 1 0.06855400 0.54349800 0.77812000 1 Cu Cu4 1 0.50000000 0.50000000 0.50000000 1 Si Si5 1 0.21539200 0.08014900 0.22322100 1 Si Si6 1 0.78460800 0.91985100 0.77677900 1 O O7 1 0.47344700 0.24105600 0.23241500 1 O O8 1 0.81688700 0.73097600 0.56747900 1 O O9 1 0.18311300 0.26902400 0.43252100 1 O O10 1 0.79752700 0.14149000 0.76559100 1 O O11 1 0.20247300 0.85851000 0.23440900 1 O O12 1 0.52655300 0.75894400 0.76758500 1 O O13 1 0.00000000 0.00000000 0.00000000 1 " 1191842,mp-1191842,False,0.0,-2.9224165950548593,1997,"# generated using pymatgen data_Na2VNiF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41857699 _cell_length_b 7.41857699 _cell_length_c 7.41857699 _cell_angle_alpha 120.73947924 _cell_angle_beta 118.99525683 _cell_angle_gamma 90.23648983 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2VNiF7 _chemical_formula_sum 'Na4 V2 Ni2 F14' _cell_volume 289.19276959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.50000000 0.50000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Na Na3 1 0.50000000 0.50000000 0.00000000 1 V V4 1 0.50000000 0.00000000 0.50000000 1 V V5 1 0.00000000 0.50000000 0.50000000 1 Ni Ni6 1 0.00000000 0.00000000 0.50000000 1 Ni Ni7 1 0.00000000 0.50000000 0.00000000 1 F F8 1 0.10049200 0.25000000 0.85049200 1 F F9 1 0.89950800 0.75000000 0.14950800 1 F F10 1 0.67725000 0.40829600 0.26895300 1 F F11 1 0.32275000 0.59170400 0.73104700 1 F F12 1 0.63934300 0.90829600 0.73104700 1 F F13 1 0.36065700 0.09170400 0.26895300 1 F F14 1 0.94635500 0.18191100 0.36195300 1 F F15 1 0.05364500 0.41559800 0.23555600 1 F F16 1 0.31995800 0.68191100 0.23555600 1 F F17 1 0.68004200 0.91559800 0.36195300 1 F F18 1 0.05364500 0.81808900 0.63804700 1 F F19 1 0.94635500 0.58440200 0.76444400 1 F F20 1 0.68004200 0.31808900 0.76444400 1 F F21 1 0.31995800 0.08440200 0.63804700 1 " 28457,mp-28457,False,0.0,-3.2104357114285715,1997,"# generated using pymatgen data_Ba2Ta15O32 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.83967053 _cell_length_b 12.83967053 _cell_length_c 12.83967046 _cell_angle_alpha 35.67340390 _cell_angle_beta 35.67340390 _cell_angle_gamma 35.67340224 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ta15O32 _chemical_formula_sum 'Ba2 Ta15 O32' _cell_volume 643.48845667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.36023300 0.36023300 0.36023300 1 Ba Ba1 1 0.63976700 0.63976700 0.63976700 1 Ta Ta2 1 0.55528300 0.31713700 0.72455400 1 Ta Ta3 1 0.27544600 0.44471700 0.68286300 1 Ta Ta4 1 0.68286300 0.27544600 0.44471700 1 Ta Ta5 1 0.44471700 0.68286300 0.27544600 1 Ta Ta6 1 0.86132000 0.86132000 0.86132000 1 Ta Ta7 1 0.13868000 0.13868000 0.13868000 1 Ta Ta8 1 0.92679400 0.80515600 0.47128500 1 Ta Ta9 1 0.47128500 0.92679400 0.80515600 1 Ta Ta10 1 0.80515600 0.47128500 0.92679400 1 Ta Ta11 1 0.07320600 0.19484400 0.52871500 1 Ta Ta12 1 0.52871500 0.07320600 0.19484400 1 Ta Ta13 1 0.19484400 0.52871500 0.07320600 1 Ta Ta14 1 0.00000000 0.00000000 0.00000000 1 Ta Ta15 1 0.31713700 0.72455400 0.55528300 1 Ta Ta16 1 0.72455400 0.55528300 0.31713700 1 O O17 1 0.96009500 0.18133400 0.76328400 1 O O18 1 0.76328400 0.96009500 0.18133400 1 O O19 1 0.18133400 0.76328400 0.96009500 1 O O20 1 0.03990500 0.81866600 0.23671600 1 O O21 1 0.23671600 0.03990500 0.81866600 1 O O22 1 0.81866600 0.23671600 0.03990500 1 O O23 1 0.46767000 0.35229100 0.05845800 1 O O24 1 0.05845800 0.46767000 0.35229100 1 O O25 1 0.35229100 0.05845800 0.46767000 1 O O26 1 0.53233000 0.64770900 0.94154200 1 O O27 1 0.94154200 0.53233000 0.64770900 1 O O28 1 0.64770900 0.94154200 0.53233000 1 O O29 1 0.07153500 0.95670800 0.65872200 1 O O30 1 0.65872200 0.07153500 0.95670800 1 O O31 1 0.95670800 0.65872200 0.07153500 1 O O32 1 0.92846500 0.04329200 0.34127800 1 O O33 1 0.34127800 0.92846500 0.04329200 1 O O34 1 0.53881400 0.80309700 0.36298100 1 O O35 1 0.80309700 0.36298100 0.53881400 1 O O36 1 0.36298100 0.53881400 0.80309700 1 O O37 1 0.46118600 0.19690300 0.63701900 1 O O38 1 0.19690300 0.63701900 0.46118600 1 O O39 1 0.63701900 0.46118600 0.19690300 1 O O40 1 0.76001100 0.07180800 0.66752600 1 O O41 1 0.07180800 0.66752600 0.76001100 1 O O42 1 0.66752600 0.76001100 0.07180800 1 O O43 1 0.23998900 0.92819200 0.33247400 1 O O44 1 0.92819200 0.33247400 0.23998900 1 O O45 1 0.33247400 0.23998900 0.92819200 1 O O46 1 0.23777800 0.23777800 0.23777800 1 O O47 1 0.76222200 0.76222200 0.76222200 1 O O48 1 0.04329200 0.34127800 0.92846500 1 " 28458,mp-28458,False,0.0,-1.9691664591145834,1997,"# generated using pymatgen data_ErSeI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20281400 _cell_length_b 5.61328000 _cell_length_c 9.81979800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSeI _chemical_formula_sum 'Er2 Se2 I2' _cell_volume 231.66446928 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.00000000 0.88364700 1 Er Er1 1 0.00000000 0.50000000 0.11635300 1 Se Se2 1 0.50000000 0.50000000 0.92074500 1 Se Se3 1 0.00000000 0.00000000 0.07925500 1 I I4 1 0.00000000 0.00000000 0.66144100 1 I I5 1 0.50000000 0.50000000 0.33855900 1 " 28460,mp-28460,False,0.04427703861110954,-0.0661121799999999,1997,"# generated using pymatgen data_Br2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34793200 _cell_length_b 7.08529000 _cell_length_c 10.40958000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Br2O _chemical_formula_sum 'Br8 O4' _cell_volume 320.68125977 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.62252600 0.32190200 0.50704000 1 Br Br1 1 0.37747400 0.82190200 0.49296000 1 Br Br2 1 0.87747400 0.32190200 0.00704000 1 Br Br3 1 0.12252600 0.82190200 0.99296000 1 Br Br4 1 0.07190500 0.50311000 0.21579900 1 Br Br5 1 0.92809500 0.00311000 0.78420100 1 Br Br6 1 0.42809500 0.50311000 0.71579900 1 Br Br7 1 0.57190500 0.00311000 0.28420100 1 O O8 1 0.30768200 0.69688800 0.14479100 1 O O9 1 0.69231800 0.19688800 0.85520900 1 O O10 1 0.19231800 0.69688800 0.64479100 1 O O11 1 0.80768200 0.19688800 0.35520900 1 " 28463,mp-28463,False,0.0,-1.7617008311111124,1997,"# generated using pymatgen data_LiNb3Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.36482594 _cell_length_b 9.36482594 _cell_length_c 13.65541000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.87076367 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNb3Cl8 _chemical_formula_sum 'Li4 Nb12 Cl32' _cell_volume 1196.94067186 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.41975400 0.58024600 0.41258300 1 Li Li1 1 0.08024600 0.91975400 0.91258300 1 Li Li2 1 0.58024600 0.41975400 0.58741700 1 Li Li3 1 0.91975400 0.08024600 0.08741700 1 Nb Nb4 1 0.09037700 0.90962300 0.62194700 1 Nb Nb5 1 0.65979400 0.65979400 0.00000000 1 Nb Nb6 1 0.84020600 0.84020600 0.50000000 1 Nb Nb7 1 0.34020600 0.34020600 0.00000000 1 Nb Nb8 1 0.15979400 0.15979400 0.50000000 1 Nb Nb9 1 0.62405100 0.37594900 0.08942800 1 Nb Nb10 1 0.87594900 0.12405100 0.58942800 1 Nb Nb11 1 0.37594900 0.62405100 0.91057200 1 Nb Nb12 1 0.12405100 0.87594900 0.41057200 1 Nb Nb13 1 0.59037700 0.40962300 0.87805300 1 Nb Nb14 1 0.90962300 0.09037700 0.37805300 1 Nb Nb15 1 0.40962300 0.59037700 0.12194700 1 Cl Cl16 1 0.20446600 0.42222800 0.14270400 1 Cl Cl17 1 0.86540700 0.86540700 0.00000000 1 Cl Cl18 1 0.63459300 0.63459300 0.50000000 1 Cl Cl19 1 0.13459300 0.13459300 0.00000000 1 Cl Cl20 1 0.36540700 0.36540700 0.50000000 1 Cl Cl21 1 0.79428100 0.20571900 0.20665100 1 Cl Cl22 1 0.70571900 0.29428100 0.70665100 1 Cl Cl23 1 0.20571900 0.79428100 0.79334900 1 Cl Cl24 1 0.29428100 0.70571900 0.29334900 1 Cl Cl25 1 0.45977000 0.54023000 0.74883600 1 Cl Cl26 1 0.04023000 0.95977000 0.24883600 1 Cl Cl27 1 0.54023000 0.45977000 0.25116400 1 Cl Cl28 1 0.29553400 0.07777200 0.64270400 1 Cl Cl29 1 0.33290000 0.04100800 0.39318900 1 Cl Cl30 1 0.07777200 0.29553400 0.35729600 1 Cl Cl31 1 0.42222800 0.20446600 0.85729600 1 Cl Cl32 1 0.70446600 0.92222800 0.35729600 1 Cl Cl33 1 0.79553400 0.57777200 0.85729600 1 Cl Cl34 1 0.92222800 0.70446600 0.64270400 1 Cl Cl35 1 0.57777200 0.79553400 0.14270400 1 Cl Cl36 1 0.04100800 0.33290000 0.60681100 1 Cl Cl37 1 0.16710000 0.45899200 0.89318900 1 Cl Cl38 1 0.75441700 0.24558300 0.96045000 1 Cl Cl39 1 0.45899200 0.16710000 0.10681100 1 Cl Cl40 1 0.66710000 0.95899200 0.60681100 1 Cl Cl41 1 0.83290000 0.54100800 0.10681100 1 Cl Cl42 1 0.95899200 0.66710000 0.39318900 1 Cl Cl43 1 0.54100800 0.83290000 0.89318900 1 Cl Cl44 1 0.25441700 0.74558300 0.53955000 1 Cl Cl45 1 0.24558300 0.75441700 0.03955000 1 Cl Cl46 1 0.74558300 0.25441700 0.46045000 1 Cl Cl47 1 0.95977000 0.04023000 0.75116400 1 " 28464,mp-28464,False,0.0,-0.4883686797058824,1997,"# generated using pymatgen data_Re3(TeI)7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.16040400 _cell_length_b 11.23665141 _cell_length_c 12.43574854 _cell_angle_alpha 86.70143093 _cell_angle_beta 105.01387333 _cell_angle_gamma 118.10454740 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re3(TeI)7 _chemical_formula_sum 'Re6 Te14 I14' _cell_volume 1324.85697060 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.93853200 0.11764500 0.91180100 1 Re Re1 1 0.06146800 0.88235500 0.08819900 1 Re Re2 1 0.84410500 0.84587500 0.90775900 1 Re Re3 1 0.15589500 0.15412500 0.09224100 1 Re Re4 1 0.11380100 0.01572300 0.90184100 1 Re Re5 1 0.88619900 0.98427700 0.09815900 1 Te Te6 1 0.84865300 0.28754400 0.80088100 1 Te Te7 1 0.15134700 0.71245600 0.19911900 1 Te Te8 1 0.62388100 0.61712500 0.79721500 1 Te Te9 1 0.37611900 0.38287500 0.20278500 1 Te Te10 1 0.29231000 0.04291200 0.77892400 1 Te Te11 1 0.70769000 0.95708800 0.22107600 1 Te Te12 1 0.66941500 0.94801400 0.91726700 1 Te Te13 1 0.33058500 0.05198600 0.08273300 1 Te Te14 1 0.01877600 0.74371000 0.89704900 1 Te Te15 1 0.98122400 0.25629000 0.10295100 1 Te Te16 1 0.89712400 0.97889200 0.72246600 1 Te Te17 1 0.10287600 0.02110800 0.27753400 1 Te Te18 1 0.20772700 0.28680900 0.90469400 1 Te Te19 1 0.79227300 0.71319100 0.09530600 1 I I20 1 0.39076900 0.87461000 0.36856900 1 I I21 1 0.60923100 0.12539000 0.63143100 1 I I22 1 0.98212900 0.59556100 0.35484100 1 I I23 1 0.01787100 0.40443900 0.64515900 1 I I24 1 0.35984000 0.68922200 0.05778100 1 I I25 1 0.64016000 0.31077800 0.94221900 1 I I26 1 0.70263200 0.54816500 0.62375800 1 I I27 1 0.29736800 0.45183500 0.37624200 1 I I28 1 0.14385100 0.82803000 0.61101100 1 I I29 1 0.85614900 0.17197000 0.38898900 1 I I30 1 0.28847900 0.23134300 0.62349900 1 I I31 1 0.71152100 0.76865700 0.37650100 1 I I32 1 0.43354700 0.69277700 0.65708700 1 I I33 1 0.56645300 0.30722300 0.34291300 1 " 505296,mp-505296,False,0.0,-0.5610385539999996,1997,"# generated using pymatgen data_Ce2MgSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29598800 _cell_length_b 7.29598800 _cell_length_c 4.31185900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2MgSi2 _chemical_formula_sum 'Ce4 Mg2 Si4' _cell_volume 229.52646751 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.67923300 0.17923300 0.50000000 1 Ce Ce1 1 0.17923300 0.32076700 0.50000000 1 Ce Ce2 1 0.82076700 0.67923300 0.50000000 1 Ce Ce3 1 0.32076700 0.82076700 0.50000000 1 Mg Mg4 1 0.00000000 0.00000000 0.00000000 1 Mg Mg5 1 0.50000000 0.50000000 0.00000000 1 Si Si6 1 0.88393000 0.38393000 0.00000000 1 Si Si7 1 0.38393000 0.11607000 0.00000000 1 Si Si8 1 0.61607000 0.88393000 0.00000000 1 Si Si9 1 0.11607000 0.61607000 0.00000000 1 " 505297,mp-505297,False,0.0,-0.4812340816666669,1997,"# generated using pymatgen data_NbSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38556677 _cell_length_b 4.38556677 _cell_length_c 4.38556677 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSbRu _chemical_formula_sum 'Nb1 Sb1 Ru1' _cell_volume 59.64337130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 " 505302,mp-505302,False,0.038677631388889466,-0.1860549622222215,1997,"# generated using pymatgen data_U5Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58089383 _cell_length_b 8.58089383 _cell_length_c 5.81864300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999872 _symmetry_Int_Tables_number 1 _chemical_formula_structural U5Ge4 _chemical_formula_sum 'U10 Ge8' _cell_volume 371.03715982 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.33333300 0.66666700 0.00000000 1 U U1 1 0.66666700 0.33333300 0.50000000 1 U U2 1 0.66666700 0.33333300 0.00000000 1 U U3 1 0.33333300 0.66666700 0.50000000 1 U U4 1 0.29278000 0.00000000 0.25000000 1 U U5 1 0.29278000 0.29278000 0.75000000 1 U U6 1 0.00000000 0.70722000 0.75000000 1 U U7 1 0.00000000 0.29278000 0.25000000 1 U U8 1 0.70722000 0.70722000 0.25000000 1 U U9 1 0.70722000 0.00000000 0.75000000 1 Ge Ge10 1 0.63003700 0.00000000 0.25000000 1 Ge Ge11 1 0.63003700 0.63003700 0.75000000 1 Ge Ge12 1 0.00000000 0.36996300 0.75000000 1 Ge Ge13 1 0.00000000 0.63003700 0.25000000 1 Ge Ge14 1 0.36996300 0.36996300 0.25000000 1 Ge Ge15 1 0.36996300 0.00000000 0.75000000 1 Ge Ge16 1 0.00000000 0.00000000 0.00000000 1 Ge Ge17 1 0.00000000 0.00000000 0.50000000 1 " 505307,mp-505307,False,0.005399418823528457,-2.832011145182556,1997,"# generated using pymatgen data_Na2Si4NiO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02664400 _cell_length_b 7.71818023 _cell_length_c 9.86779817 _cell_angle_alpha 101.39913115 _cell_angle_beta 102.74052431 _cell_angle_gamma 115.30118229 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si4NiO10 _chemical_formula_sum 'Na4 Si8 Ni2 O20' _cell_volume 445.30732057 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.34232400 0.24404300 0.02320400 1 Na Na1 1 0.65767600 0.75595700 0.97679600 1 Na Na2 1 0.74151600 0.27403200 0.41939500 1 Na Na3 1 0.25848400 0.72596800 0.58060500 1 Si Si4 1 0.76091600 0.06126500 0.80478700 1 Si Si5 1 0.23908400 0.93873500 0.19521300 1 Si Si6 1 0.91621800 0.29056900 0.14117000 1 Si Si7 1 0.08378200 0.70943100 0.85883000 1 Si Si8 1 0.60329300 0.35926500 0.74009900 1 Si Si9 1 0.39670700 0.64073500 0.25990100 1 Si Si10 1 0.18633700 0.37972000 0.74957500 1 Si Si11 1 0.81366300 0.62028000 0.25042500 1 Ni Ni12 1 0.25554800 0.31473800 0.42283900 1 Ni Ni13 1 0.74445200 0.68526200 0.57716100 1 O O14 1 0.79441400 0.10242800 0.98264100 1 O O15 1 0.20558600 0.89757200 0.01735900 1 O O16 1 0.58866100 0.13835400 0.73119100 1 O O17 1 0.41133900 0.86164600 0.26880900 1 O O18 1 0.34584800 0.17750700 0.27041000 1 O O19 1 0.65415200 0.82249300 0.72959000 1 O O20 1 0.94832700 0.21552700 0.27877500 1 O O21 1 0.05167300 0.78447300 0.72122500 1 O O22 1 0.56499300 0.38950000 0.58102200 1 O O23 1 0.43500700 0.61050000 0.41897800 1 O O24 1 0.11723600 0.36028600 0.58017200 1 O O25 1 0.88276400 0.63971400 0.41982800 1 O O26 1 0.75389200 0.39676200 0.14025100 1 O O27 1 0.24610800 0.60323800 0.85974900 1 O O28 1 0.41997400 0.37158300 0.81632700 1 O O29 1 0.58002600 0.62841700 0.18367300 1 O O30 1 0.15645300 0.45914400 0.13510500 1 O O31 1 0.84354700 0.54085600 0.86489500 1 O O32 1 0.00770400 0.20171100 0.79574700 1 O O33 1 0.99229600 0.79828900 0.20425300 1 " 1198278,mp-1198278,False,0.7129519084191163,-1.227149910882353,1997,"# generated using pymatgen data_Nb3N2Cl7O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.68253357 _cell_length_b 9.68253357 _cell_length_c 11.36584126 _cell_angle_alpha 71.30087471 _cell_angle_beta 71.30087471 _cell_angle_gamma 55.63929385 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3N2Cl7O5 _chemical_formula_sum 'Nb6 N4 Cl14 O10' _cell_volume 819.79690464 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.21794900 0.79197100 0.52136100 1 Nb Nb1 1 0.20802900 0.78205100 0.97863900 1 Nb Nb2 1 0.78205100 0.20802900 0.47863900 1 Nb Nb3 1 0.79197100 0.21794900 0.02136100 1 Nb Nb4 1 0.46790600 0.53209400 0.25000000 1 Nb Nb5 1 0.53209400 0.46790600 0.75000000 1 N N6 1 0.75357700 0.84254000 0.85483300 1 N N7 1 0.15746000 0.24642300 0.64516700 1 N N8 1 0.24642300 0.15746000 0.14516700 1 N N9 1 0.84254000 0.75357700 0.35483300 1 Cl Cl10 1 0.06120900 0.64366600 0.63547800 1 Cl Cl11 1 0.35633400 0.93879100 0.86452200 1 Cl Cl12 1 0.93879100 0.35633400 0.36452200 1 Cl Cl13 1 0.64366600 0.06120900 0.13547800 1 Cl Cl14 1 0.35999600 0.94402200 0.46423600 1 Cl Cl15 1 0.05597800 0.64000400 0.03576400 1 Cl Cl16 1 0.64000400 0.05597800 0.53576400 1 Cl Cl17 1 0.94402200 0.35999600 0.96423600 1 Cl Cl18 1 0.28142900 0.42333200 0.33149200 1 Cl Cl19 1 0.57666800 0.71857100 0.16850800 1 Cl Cl20 1 0.71857100 0.57666800 0.66850800 1 Cl Cl21 1 0.42333200 0.28142900 0.83149200 1 Cl Cl22 1 0.09053000 0.90947000 0.75000000 1 Cl Cl23 1 0.90947000 0.09053000 0.25000000 1 O O24 1 0.29058800 0.71134000 0.37769600 1 O O25 1 0.28866000 0.70941200 0.12230400 1 O O26 1 0.70941200 0.28866000 0.62230400 1 O O27 1 0.71134000 0.29058800 0.87769600 1 O O28 1 0.39656300 0.60620100 0.62516600 1 O O29 1 0.39379900 0.60343700 0.87483400 1 O O30 1 0.60343700 0.39379900 0.37483400 1 O O31 1 0.60620100 0.39656300 0.12516600 1 O O32 1 0.00000000 0.00000000 0.50000000 1 O O33 1 0.00000000 0.00000000 0.00000000 1 " 505309,mp-505309,False,0.12443510291666726,-0.3097214030833335,1997,"# generated using pymatgen data_Si2P2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.61417400 _cell_length_b 6.06686500 _cell_length_c 12.12094186 _cell_angle_alpha 77.01730731 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2P2Pt _chemical_formula_sum 'Si16 P16 Pt8' _cell_volume 688.91695940 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.55767300 0.96054300 0.17833100 1 Si Si1 1 0.05767300 0.03945700 0.82166900 1 Si Si2 1 0.20951700 0.55018300 0.82975100 1 Si Si3 1 0.70951700 0.44981700 0.17024900 1 Si Si4 1 0.68538200 0.74898300 0.43730500 1 Si Si5 1 0.18538200 0.25101700 0.56269500 1 Si Si6 1 0.91395400 0.74526100 0.91594500 1 Si Si7 1 0.41395400 0.25473900 0.08405500 1 Si Si8 1 0.43268400 0.75843800 0.57451100 1 Si Si9 1 0.93268400 0.24156200 0.42548900 1 Si Si10 1 0.36287700 0.03388100 0.66781200 1 Si Si11 1 0.86287700 0.96611900 0.33218800 1 Si Si12 1 0.23501700 0.55800700 0.63880300 1 Si Si13 1 0.73501700 0.44199300 0.36119700 1 Si Si14 1 0.57430900 0.45288800 0.83666000 1 Si Si15 1 0.07430900 0.54711200 0.16334000 1 P P16 1 0.70989200 0.92852800 0.86086700 1 P P17 1 0.20989200 0.07147200 0.13913300 1 P P18 1 0.24976500 0.76556800 0.06887300 1 P P19 1 0.74976500 0.23443200 0.93112700 1 P P20 1 0.56376000 0.23861000 0.60977200 1 P P21 1 0.06376000 0.76139000 0.39022800 1 P P22 1 0.40057100 0.54891500 0.32466500 1 P P23 1 0.90057100 0.45108500 0.67533500 1 P P24 1 0.72769200 0.95416700 0.67094400 1 P P25 1 0.22769200 0.04583300 0.32905600 1 P P26 1 0.03642800 0.74843600 0.58080700 1 P P27 1 0.53642800 0.25156400 0.41919300 1 P P28 1 0.37060200 0.27137600 0.89664900 1 P P29 1 0.87060200 0.72862400 0.10335100 1 P P30 1 0.02184400 0.26555000 0.07311200 1 P P31 1 0.52184400 0.73445000 0.92688800 1 Pt Pt32 1 0.95992100 0.09323600 0.62695600 1 Pt Pt33 1 0.45992100 0.90676400 0.37304400 1 Pt Pt34 1 0.65520600 0.58675000 0.64344400 1 Pt Pt35 1 0.15520600 0.41325000 0.35655600 1 Pt Pt36 1 0.29751600 0.90984700 0.86348100 1 Pt Pt37 1 0.79751600 0.09015300 0.13651900 1 Pt Pt38 1 0.48010900 0.60910000 0.12814700 1 Pt Pt39 1 0.98010900 0.39090000 0.87185300 1 " 505311,mp-505311,False,0.029656268554688836,-2.2977776151822917,1997,"# generated using pymatgen data_Sr2CrCuSO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94474700 _cell_length_b 3.94474700 _cell_length_c 15.62161900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CrCuSO3 _chemical_formula_sum 'Sr4 Cr2 Cu2 S2 O6' _cell_volume 243.08846463 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.18597300 1 Sr Sr1 1 0.50000000 0.00000000 0.81402700 1 Sr Sr2 1 0.00000000 0.50000000 0.41324600 1 Sr Sr3 1 0.50000000 0.00000000 0.58675400 1 Cr Cr4 1 0.50000000 0.00000000 0.30839800 1 Cr Cr5 1 0.00000000 0.50000000 0.69160200 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 0.50000000 0.50000000 0.00000000 1 S S8 1 0.50000000 0.00000000 0.09053900 1 S S9 1 0.00000000 0.50000000 0.90946100 1 O O10 1 0.00000000 0.00000000 0.29000300 1 O O11 1 0.50000000 0.50000000 0.29000300 1 O O12 1 0.50000000 0.50000000 0.70999700 1 O O13 1 0.00000000 0.00000000 0.70999700 1 O O14 1 0.50000000 0.00000000 0.43131900 1 O O15 1 0.00000000 0.50000000 0.56868100 1 " 1204222,mp-1204222,False,0.38447545928571536,-1.7332125181746025,1997,"# generated using pymatgen data_Sr4Fe4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04135600 _cell_length_b 10.32968900 _cell_length_c 12.48201265 _cell_angle_alpha 114.44269631 _cell_angle_beta 101.65071085 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Fe4O13 _chemical_formula_sum 'Sr8 Fe8 O26' _cell_volume 577.00938738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.14365500 0.02255500 0.30025400 1 Sr Sr1 1 0.84340100 0.97744500 0.69974600 1 Sr Sr2 1 0.64365500 0.27770000 0.30025400 1 Sr Sr3 1 0.34340100 0.72230000 0.69974600 1 Sr Sr4 1 0.32412800 0.21207900 0.67636600 1 Sr Sr5 1 0.64776200 0.78792100 0.32363400 1 Sr Sr6 1 0.82412800 0.46428800 0.67636600 1 Sr Sr7 1 0.14776200 0.53571200 0.32363400 1 Fe Fe8 1 0.52176100 0.09765100 0.92914300 1 Fe Fe9 1 0.59261800 0.90234900 0.07085700 1 Fe Fe10 1 0.02176100 0.83149200 0.92914300 1 Fe Fe11 1 0.09261800 0.16850800 0.07085700 1 Fe Fe12 1 0.06930700 0.65088300 0.09685500 1 Fe Fe13 1 0.97245200 0.34911700 0.90314500 1 Fe Fe14 1 0.56930700 0.44597200 0.09685500 1 Fe Fe15 1 0.47245200 0.55402900 0.90314500 1 O O16 1 0.37337600 0.00555700 0.76332800 1 O O17 1 0.61004800 0.99444300 0.23667200 1 O O18 1 0.87337600 0.75777100 0.76332800 1 O O19 1 0.11004800 0.24222900 0.23667200 1 O O20 1 0.12375200 0.74848000 0.26568400 1 O O21 1 0.85806800 0.25152000 0.73431600 1 O O22 1 0.62375200 0.51720400 0.26568400 1 O O23 1 0.35806800 0.48279600 0.73431600 1 O O24 1 0.51944600 0.69927000 0.51037400 1 O O25 1 0.00907100 0.30073000 0.48962600 1 O O26 1 0.01944600 0.81110500 0.51037400 1 O O27 1 0.50907100 0.18889500 0.48962600 1 O O28 1 0.51147000 0.05459700 0.49042200 1 O O29 1 0.02104800 0.94540300 0.50957800 1 O O30 1 0.01147000 0.43582500 0.49042200 1 O O31 1 0.52104800 0.56417500 0.50957800 1 O O32 1 0.88452100 0.17777200 0.92184500 1 O O33 1 0.96267600 0.82222800 0.07815500 1 O O34 1 0.38452100 0.74407300 0.92184500 1 O O35 1 0.46267600 0.25592700 0.07815500 1 O O36 1 0.37598800 0.37050200 0.91246800 1 O O37 1 0.46352000 0.62949800 0.08753200 1 O O38 1 0.87598800 0.54196600 0.91246800 1 O O39 1 0.96352000 0.45803400 0.08753200 1 O O40 1 0.78773200 0.00000000 0.00000000 1 O O41 1 0.28773200 0.00000000 0.00000000 1 " 726225,mp-726225,False,1.3693537153125037,-0.37458027031249985,1997,"# generated using pymatgen data_GeN2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07087700 _cell_length_b 6.07087700 _cell_length_c 7.69814700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeN2F5 _chemical_formula_sum 'Ge2 N4 F10' _cell_volume 283.71942280 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.50000000 0.00000000 0.23186500 1 Ge Ge1 1 0.00000000 0.50000000 0.76813500 1 N N2 1 0.50000000 0.00000000 0.58036400 1 N N3 1 0.00000000 0.50000000 0.41963600 1 N N4 1 0.50000000 0.50000000 0.00000000 1 N N5 1 0.00000000 0.00000000 0.00000000 1 F F6 1 0.50000000 0.00000000 0.00432200 1 F F7 1 0.00000000 0.50000000 0.99567800 1 F F8 1 0.69669500 0.21070100 0.28145400 1 F F9 1 0.30330500 0.78929900 0.28145400 1 F F10 1 0.71070100 0.80330500 0.28145400 1 F F11 1 0.28929900 0.19669500 0.28145400 1 F F12 1 0.80330500 0.28929900 0.71854600 1 F F13 1 0.19669500 0.71070100 0.71854600 1 F F14 1 0.78929900 0.69669500 0.71854600 1 F F15 1 0.21070100 0.30330500 0.71854600 1 " 581738,mp-581738,False,0.0,-1.1545791772606218,1997,"# generated using pymatgen data_Cs3BiSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.84879500 _cell_length_b 10.84879500 _cell_length_c 10.84879500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3BiSe3 _chemical_formula_sum 'Cs12 Bi4 Se12' _cell_volume 1276.86360542 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.18035100 0.68035100 0.81964900 1 Cs Cs1 1 0.31153700 0.68846300 0.18846300 1 Cs Cs2 1 0.93008200 0.43008200 0.06991800 1 Cs Cs3 1 0.81153700 0.81153700 0.81153700 1 Cs Cs4 1 0.43008200 0.06991800 0.93008200 1 Cs Cs5 1 0.68035100 0.81964900 0.18035100 1 Cs Cs6 1 0.56991800 0.56991800 0.56991800 1 Cs Cs7 1 0.81964900 0.18035100 0.68035100 1 Cs Cs8 1 0.68846300 0.18846300 0.31153700 1 Cs Cs9 1 0.06991800 0.93008200 0.43008200 1 Cs Cs10 1 0.18846300 0.31153700 0.68846300 1 Cs Cs11 1 0.31964900 0.31964900 0.31964900 1 Bi Bi12 1 0.52820800 0.47179200 0.97179200 1 Bi Bi13 1 0.02820800 0.02820800 0.02820800 1 Bi Bi14 1 0.97179200 0.52820800 0.47179200 1 Bi Bi15 1 0.47179200 0.97179200 0.52820800 1 Se Se16 1 0.29281000 0.39542600 0.99553700 1 Se Se17 1 0.79281000 0.10457400 0.00446300 1 Se Se18 1 0.70719000 0.89542600 0.50446300 1 Se Se19 1 0.99553700 0.29281000 0.39542600 1 Se Se20 1 0.89542600 0.50446300 0.70719000 1 Se Se21 1 0.10457400 0.00446300 0.79281000 1 Se Se22 1 0.20719000 0.60457400 0.49553700 1 Se Se23 1 0.39542600 0.99553700 0.29281000 1 Se Se24 1 0.60457400 0.49553700 0.20719000 1 Se Se25 1 0.50446300 0.70719000 0.89542600 1 Se Se26 1 0.00446300 0.79281000 0.10457400 1 Se Se27 1 0.49553700 0.20719000 0.60457400 1 " 30023,mp-30023,False,0.0,-2.2955719204545457,1997,"# generated using pymatgen data_Ba(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23680900 _cell_length_b 8.15318700 _cell_length_c 12.80235961 _cell_angle_alpha 79.09873235 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(AlCl4)2 _chemical_formula_sum 'Ba2 Al4 Cl16' _cell_volume 741.74719633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.85231500 0.50000000 0.75000000 1 Ba Ba1 1 0.14768500 0.50000000 0.25000000 1 Al Al2 1 0.27404500 0.70028700 0.55893800 1 Al Al3 1 0.72595500 0.70028700 0.05893800 1 Al Al4 1 0.72595500 0.29971300 0.44106200 1 Al Al5 1 0.27404500 0.29971300 0.94106200 1 Cl Cl6 1 0.79712000 0.43801700 0.10344800 1 Cl Cl7 1 0.79712000 0.56198300 0.39655200 1 Cl Cl8 1 0.27761200 0.77305800 0.38769800 1 Cl Cl9 1 0.27761200 0.22694200 0.11230200 1 Cl Cl10 1 0.72238800 0.22694200 0.61230200 1 Cl Cl11 1 0.72238800 0.77305800 0.88769800 1 Cl Cl12 1 0.06351400 0.83268700 0.62905900 1 Cl Cl13 1 0.06351400 0.16731300 0.87094100 1 Cl Cl14 1 0.93648600 0.16731300 0.37094100 1 Cl Cl15 1 0.93648600 0.83268700 0.12905900 1 Cl Cl16 1 0.54401600 0.74718300 0.61885900 1 Cl Cl17 1 0.54401600 0.25281700 0.88114100 1 Cl Cl18 1 0.45598400 0.25281700 0.38114100 1 Cl Cl19 1 0.45598400 0.74718300 0.11885900 1 Cl Cl20 1 0.20288000 0.43801700 0.60344800 1 Cl Cl21 1 0.20288000 0.56198300 0.89655200 1 " 862850,mp-862850,False,0.0,-0.7033226230607639,1997,"# generated using pymatgen data_KPAuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23959143 _cell_length_b 7.23959143 _cell_length_c 8.24099527 _cell_angle_alpha 69.06884912 _cell_angle_beta 69.06884912 _cell_angle_gamma 61.50985297 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPAuSe3 _chemical_formula_sum 'K2 P2 Au2 Se6' _cell_volume 345.26148026 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.29818100 0.29818100 0.74511200 1 K K1 1 0.70181900 0.70181900 0.25488800 1 P P2 1 0.97569800 0.97569800 0.64999900 1 P P3 1 0.02430200 0.02430200 0.35000100 1 Au Au4 1 0.74308500 0.25691500 0.00000000 1 Au Au5 1 0.25691500 0.74308500 0.00000000 1 Se Se6 1 0.78603400 0.78603400 0.79797100 1 Se Se7 1 0.82187400 0.32279800 0.67514600 1 Se Se8 1 0.32279800 0.82187400 0.67514600 1 Se Se9 1 0.67720200 0.17812600 0.32485400 1 Se Se10 1 0.17812600 0.67720200 0.32485400 1 Se Se11 1 0.21396600 0.21396600 0.20202900 1 " 554239,mp-554239,False,0.03134908554687499,-2.3199139155064654,1997,"# generated using pymatgen data_NaSbCO2F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.32751648 _cell_length_b 9.32751648 _cell_length_c 8.49297259 _cell_angle_alpha 83.52052516 _cell_angle_beta 83.52052516 _cell_angle_gamma 40.29826897 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbCO2F3 _chemical_formula_sum 'Na4 Sb4 C4 O8 F12' _cell_volume 474.43749954 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.09446900 0.32616000 0.17619100 1 Na Na1 1 0.32616000 0.09446900 0.67619100 1 Na Na2 1 0.67384000 0.90553100 0.32380900 1 Na Na3 1 0.90553100 0.67384000 0.82380900 1 Sb Sb4 1 0.26953000 0.51956800 0.39455400 1 Sb Sb5 1 0.51956800 0.26953000 0.89455400 1 Sb Sb6 1 0.48043200 0.73047000 0.10544600 1 Sb Sb7 1 0.73047000 0.48043200 0.60544600 1 C C8 1 0.04095500 0.89567400 0.97247600 1 C C9 1 0.95904500 0.10432600 0.02752400 1 C C10 1 0.10432600 0.95904500 0.52752400 1 C C11 1 0.89567400 0.04095500 0.47247600 1 O O12 1 0.76403500 0.29174500 0.99628700 1 O O13 1 0.90451700 0.92928200 0.89909500 1 O O14 1 0.29174500 0.76403500 0.49628700 1 O O15 1 0.07071800 0.09548300 0.60090500 1 O O16 1 0.23596500 0.70825500 0.00371300 1 O O17 1 0.70825500 0.23596500 0.50371300 1 O O18 1 0.92928200 0.90451700 0.39909500 1 O O19 1 0.09548300 0.07071800 0.10090500 1 F F20 1 0.03842500 0.57444800 0.30426900 1 F F21 1 0.17223600 0.55999300 0.62093700 1 F F22 1 0.42555200 0.96157500 0.19573100 1 F F23 1 0.82776400 0.44000700 0.37906300 1 F F24 1 0.77803300 0.60773000 0.04767200 1 F F25 1 0.22196700 0.39227000 0.95232800 1 F F26 1 0.60773000 0.77803300 0.54767200 1 F F27 1 0.44000700 0.82776400 0.87906300 1 F F28 1 0.57444800 0.03842500 0.80426900 1 F F29 1 0.39227000 0.22196700 0.45232800 1 F F30 1 0.96157500 0.42555200 0.69573100 1 F F31 1 0.55999300 0.17223600 0.12093700 1 " 30022,mp-30022,False,0.0,-2.2339245731818185,1997,"# generated using pymatgen data_Eu(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05935900 _cell_length_b 7.59558000 _cell_length_c 12.82768413 _cell_angle_alpha 85.49160146 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(AlCl4)2 _chemical_formula_sum 'Eu2 Al4 Cl16' _cell_volume 685.69123877 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.84152700 0.50000000 0.75000000 1 Eu Eu1 1 0.15847300 0.50000000 0.25000000 1 Al Al2 1 0.26046100 0.67755100 0.58028400 1 Al Al3 1 0.73953900 0.67755100 0.08028400 1 Al Al4 1 0.73953900 0.32244900 0.41971600 1 Al Al5 1 0.26046100 0.32244900 0.91971600 1 Cl Cl6 1 0.82080700 0.40505000 0.11562100 1 Cl Cl7 1 0.82080700 0.59495000 0.38437900 1 Cl Cl8 1 0.30278000 0.73646500 0.41408900 1 Cl Cl9 1 0.30278000 0.26353500 0.08591100 1 Cl Cl10 1 0.69722000 0.26353500 0.58591100 1 Cl Cl11 1 0.69722000 0.73646500 0.91408900 1 Cl Cl12 1 0.02613600 0.82591800 0.63795000 1 Cl Cl13 1 0.02613600 0.17408200 0.86205000 1 Cl Cl14 1 0.97386400 0.17408200 0.36205000 1 Cl Cl15 1 0.97386400 0.82591800 0.13795000 1 Cl Cl16 1 0.52357300 0.73922800 0.65555400 1 Cl Cl17 1 0.52357300 0.26077200 0.84444600 1 Cl Cl18 1 0.47642700 0.26077200 0.34444600 1 Cl Cl19 1 0.47642700 0.73922800 0.15555400 1 Cl Cl20 1 0.17919300 0.40505000 0.61562100 1 Cl Cl21 1 0.17919300 0.59495000 0.88437900 1 " 17761,mp-17761,False,0.0,-2.7499819453333343,1997,"# generated using pymatgen data_CaGeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38223300 _cell_length_b 7.63253018 _cell_length_c 8.25030174 _cell_angle_alpha 103.50140158 _cell_angle_beta 95.00802269 _cell_angle_gamma 90.14422805 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGeO3 _chemical_formula_sum 'Ca6 Ge6 O18' _cell_volume 450.16590741 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.96869800 0.24734600 0.98966000 1 Ca Ca1 1 0.03130200 0.75265400 0.01034000 1 Ca Ca2 1 0.26102700 0.92666800 0.70939300 1 Ca Ca3 1 0.73897300 0.07333200 0.29060700 1 Ca Ca4 1 0.25786300 0.42727300 0.70493000 1 Ca Ca5 1 0.74213700 0.57272700 0.29507000 1 Ge Ge6 1 0.22238600 0.05525000 0.32268500 1 Ge Ge7 1 0.77761400 0.94475000 0.67731500 1 Ge Ge8 1 0.22391500 0.60733600 0.31881400 1 Ge Ge9 1 0.77608500 0.39266400 0.68118600 1 Ge Ge10 1 0.44534300 0.27474000 0.09669400 1 Ge Ge11 1 0.55465700 0.72526000 0.90330600 1 O O12 1 0.74256000 0.18128900 0.73362800 1 O O13 1 0.25744000 0.81871100 0.26637200 1 O O14 1 0.77188800 0.37066900 0.46828100 1 O O15 1 0.22811200 0.62933100 0.53171900 1 O O16 1 0.77182100 0.86425200 0.46204000 1 O O17 1 0.22817900 0.13574800 0.53796000 1 O O18 1 0.58032600 0.87116400 0.76003900 1 O O19 1 0.41967400 0.12883600 0.23996100 1 O O20 1 0.97446400 0.92583800 0.80714500 1 O O21 1 0.02553600 0.07416200 0.19285500 1 O O22 1 0.57855100 0.50215700 0.77010900 1 O O23 1 0.42144900 0.49784300 0.22989100 1 O O24 1 0.68244500 0.27283000 0.09955400 1 O O25 1 0.31755500 0.72717000 0.90044600 1 O O26 1 0.28761800 0.22673800 0.92159900 1 O O27 1 0.71238200 0.77326200 0.07840100 1 O O28 1 0.02606400 0.52431500 0.18871400 1 O O29 1 0.97393600 0.47568500 0.81128600 1 " 551135,mp-551135,False,0.02775153777777639,-2.5904784770370366,1997,"# generated using pymatgen data_BaCuB2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66387553 _cell_length_b 5.66387553 _cell_length_c 4.11280104 _cell_angle_alpha 86.27064656 _cell_angle_beta 86.27064656 _cell_angle_gamma 109.56954036 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuB2O5 _chemical_formula_sum 'Ba1 Cu1 B2 O5' _cell_volume 123.52196061 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.99749700 0.00250300 0.00000000 1 Cu Cu1 1 0.40737500 0.59262500 0.50000000 1 B B2 1 0.87080300 0.48611600 0.59534100 1 B B3 1 0.51388400 0.12919700 0.40465900 1 O O4 1 0.76176600 0.23823400 0.50000000 1 O O5 1 0.33248800 0.23497800 0.46695000 1 O O6 1 0.76502200 0.66751200 0.53305000 1 O O7 1 0.08333800 0.53896300 0.75414200 1 O O8 1 0.46103700 0.91666200 0.24585800 1 " 15201,mp-15201,False,0.0,-3.7170887040151515,1997,"# generated using pymatgen data_Pr2Ti2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56015000 _cell_length_b 7.74419600 _cell_length_c 13.29877201 _cell_angle_alpha 81.53102648 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ti2O7 _chemical_formula_sum 'Pr8 Ti8 O28' _cell_volume 566.38628014 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.63594000 0.14592200 0.42879500 1 Pr Pr1 1 0.13594000 0.85407800 0.57120500 1 Pr Pr2 1 0.70566800 0.64975300 0.38162000 1 Pr Pr3 1 0.20566800 0.35024700 0.61838000 1 Pr Pr4 1 0.23813600 0.22985100 0.08818000 1 Pr Pr5 1 0.73813600 0.77014900 0.91182000 1 Pr Pr6 1 0.24952900 0.71861000 0.12145300 1 Pr Pr7 1 0.74952900 0.28139000 0.87854700 1 Ti Ti8 1 0.19611200 0.41593600 0.32586300 1 Ti Ti9 1 0.69611200 0.58406400 0.67413700 1 Ti Ti10 1 0.20489000 0.92975600 0.32028100 1 Ti Ti11 1 0.70489000 0.07024400 0.67971900 1 Ti Ti12 1 0.73515500 0.47187200 0.12321100 1 Ti Ti13 1 0.23515500 0.52812800 0.87678900 1 Ti Ti14 1 0.73311300 0.96830800 0.12056100 1 Ti Ti15 1 0.23311300 0.03169200 0.87943900 1 O O16 1 0.29773000 0.17375900 0.30625800 1 O O17 1 0.79773000 0.82624100 0.69374200 1 O O18 1 0.14350400 0.67219200 0.30635100 1 O O19 1 0.64350400 0.32780800 0.69364900 1 O O20 1 0.40529600 0.40965100 0.44060900 1 O O21 1 0.90529600 0.59034900 0.55939100 1 O O22 1 0.42190000 0.87019900 0.42784000 1 O O23 1 0.92190000 0.12980100 0.57216000 1 O O24 1 0.91506600 0.37365900 0.38814000 1 O O25 1 0.41506600 0.62634100 0.61186000 1 O O26 1 0.93894800 0.92254500 0.40528700 1 O O27 1 0.43894800 0.07745500 0.59471300 1 O O28 1 0.05552800 0.43219000 0.18144600 1 O O29 1 0.55552800 0.56781000 0.81855400 1 O O30 1 0.05201800 0.97767700 0.18314800 1 O O31 1 0.55201800 0.02232300 0.81685200 1 O O32 1 0.18363500 0.77750200 0.88988500 1 O O33 1 0.68363500 0.22249800 0.11011500 1 O O34 1 0.32668600 0.27299700 0.90743000 1 O O35 1 0.82668600 0.72700300 0.09257000 1 O O36 1 0.98032400 0.04383900 0.97968800 1 O O37 1 0.48032400 0.95616100 0.02031200 1 O O38 1 0.98089100 0.46705100 0.97761900 1 O O39 1 0.48089100 0.53294900 0.02238100 1 O O40 1 0.04001600 0.11613100 0.77230700 1 O O41 1 0.54001600 0.88386900 0.22769300 1 O O42 1 0.04451300 0.49706700 0.76932400 1 O O43 1 0.54451300 0.50293300 0.23067600 1 " 626973,mp-626973,False,0.0,-2.0581905505,1997,"# generated using pymatgen data_Ba(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91733000 _cell_length_b 6.81569600 _cell_length_c 11.24939478 _cell_angle_alpha 57.24891839 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(HO)2 _chemical_formula_sum 'Ba8 H16 O16' _cell_volume 510.53907199 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.85389200 0.35435400 0.89424300 1 Ba Ba1 1 0.64610800 0.35435400 0.39424300 1 Ba Ba2 1 0.14610800 0.64564600 0.10575700 1 Ba Ba3 1 0.35389200 0.64564600 0.60575700 1 Ba Ba4 1 0.95330000 0.96389200 0.31642400 1 Ba Ba5 1 0.54670000 0.96389200 0.81642400 1 Ba Ba6 1 0.04670000 0.03610800 0.68357600 1 Ba Ba7 1 0.45330000 0.03610800 0.18357600 1 H H8 1 0.95136600 0.56905900 0.61820800 1 H H9 1 0.54863400 0.56905900 0.11820800 1 H H10 1 0.04863400 0.43094100 0.38179200 1 H H11 1 0.45136600 0.43094100 0.88179200 1 H H12 1 0.15146400 0.20082100 0.02178000 1 H H13 1 0.34853600 0.20082100 0.52178000 1 H H14 1 0.84853600 0.79917900 0.97822000 1 H H15 1 0.65146400 0.79917900 0.47822000 1 H H16 1 0.27533300 0.18651400 0.88122400 1 H H17 1 0.22466700 0.18651400 0.38122400 1 H H18 1 0.72466700 0.81348600 0.11877600 1 H H19 1 0.77533300 0.81348600 0.61877600 1 H H20 1 0.26218300 0.53611600 0.41369500 1 H H21 1 0.23781700 0.53611600 0.91369500 1 H H22 1 0.73781700 0.46388400 0.58630500 1 H H23 1 0.76218300 0.46388400 0.08630500 1 O O24 1 0.00070200 0.70067200 0.61950000 1 O O25 1 0.49929800 0.70067200 0.11950000 1 O O26 1 0.99929800 0.29932800 0.38050000 1 O O27 1 0.50070200 0.29932800 0.88050000 1 O O28 1 0.14109500 0.26583200 0.08237500 1 O O29 1 0.35890500 0.26583200 0.58237500 1 O O30 1 0.85890500 0.73416800 0.91762500 1 O O31 1 0.64109500 0.73416800 0.41762500 1 O O32 1 0.16186100 0.11624800 0.89534500 1 O O33 1 0.33813900 0.11624800 0.39534500 1 O O34 1 0.83813900 0.88375200 0.10465500 1 O O35 1 0.66186100 0.88375200 0.60465500 1 O O36 1 0.20679000 0.68419400 0.34305600 1 O O37 1 0.29321000 0.68419400 0.84305600 1 O O38 1 0.79321000 0.31580600 0.65694400 1 O O39 1 0.70679000 0.31580600 0.15694400 1 " 15214,mp-15214,False,0.0,-1.2476279450208336,1997,"# generated using pymatgen data_K2NbAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.38617315 _cell_length_b 11.93209941 _cell_length_c 7.38939590 _cell_angle_alpha 84.21042910 _cell_angle_beta 62.47733720 _cell_angle_gamma 33.31223370 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NbAgS4 _chemical_formula_sum 'K4 Nb2 Ag2 S8' _cell_volume 465.90223629 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.43035400 0.43035400 0.06964600 1 K K1 1 0.81964600 0.81964600 0.18035400 1 K K2 1 0.06964600 0.06964600 0.43035400 1 K K3 1 0.18035400 0.18035400 0.81964600 1 Nb Nb4 1 0.25000000 0.25000000 0.25000000 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 Ag Ag6 1 0.75000000 0.75000000 0.75000000 1 Ag Ag7 1 0.50000000 0.50000000 0.50000000 1 S S8 1 0.74114600 0.37456300 0.05437200 1 S S9 1 0.82991900 0.05437200 0.37456300 1 S S10 1 0.05437200 0.82991900 0.74114600 1 S S11 1 0.37456300 0.74114600 0.82991900 1 S S12 1 0.50885400 0.87543700 0.19562800 1 S S13 1 0.87543700 0.50885400 0.42008100 1 S S14 1 0.19562800 0.42008100 0.50885400 1 S S15 1 0.42008100 0.19562800 0.87543700 1 " 17349,mp-17349,False,0.0,-2.5480247762327592,1997,"# generated using pymatgen data_Na3In2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05353741 _cell_length_b 9.05353741 _cell_length_c 6.70580566 _cell_angle_alpha 73.28573592 _cell_angle_beta 73.28573592 _cell_angle_gamma 91.58217302 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3In2(PO4)3 _chemical_formula_sum 'Na6 In4 P6 O24' _cell_volume 500.52834925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.72475300 0.27524700 0.25000000 1 Na Na1 1 0.01678000 0.98322000 0.25000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Na Na3 1 0.98322000 0.01678000 0.75000000 1 Na Na4 1 0.27524700 0.72475300 0.75000000 1 Na Na5 1 0.50000000 0.50000000 0.00000000 1 In In6 1 0.61614000 0.92891800 0.15420300 1 In In7 1 0.38386000 0.07108200 0.84579700 1 In In8 1 0.92891800 0.61614000 0.65420300 1 In In9 1 0.07108200 0.38386000 0.34579700 1 P P10 1 0.34112000 0.13791400 0.36664600 1 P P11 1 0.13791400 0.34112000 0.86664600 1 P P12 1 0.27453400 0.72546600 0.25000000 1 P P13 1 0.72546600 0.27453400 0.75000000 1 P P14 1 0.86208600 0.65888000 0.13335400 1 P P15 1 0.65888000 0.86208600 0.63335400 1 O O16 1 0.26005300 0.56238500 0.21837000 1 O O17 1 0.43761500 0.73994700 0.28163000 1 O O18 1 0.73994700 0.43761500 0.78163000 1 O O19 1 0.56238500 0.26005300 0.71837000 1 O O20 1 0.15343700 0.74491700 0.45569200 1 O O21 1 0.25508300 0.84656300 0.04430800 1 O O22 1 0.84656300 0.25508300 0.54430800 1 O O23 1 0.74491700 0.15343700 0.95569200 1 O O24 1 0.66618900 0.98986200 0.41577300 1 O O25 1 0.01013800 0.33381100 0.08422700 1 O O26 1 0.33381100 0.01013800 0.58422700 1 O O27 1 0.98986200 0.66618900 0.91577300 1 O O28 1 0.83241800 0.83585000 0.62018300 1 O O29 1 0.16415000 0.16758200 0.87981700 1 O O30 1 0.16758200 0.16415000 0.37981700 1 O O31 1 0.83585000 0.83241800 0.12018300 1 O O32 1 0.71308800 0.55806500 0.17235600 1 O O33 1 0.44193500 0.28691200 0.32764400 1 O O34 1 0.28691200 0.44193500 0.82764400 1 O O35 1 0.55806500 0.71308800 0.67235600 1 O O36 1 0.93515400 0.59372100 0.32445700 1 O O37 1 0.40627900 0.06484600 0.17554300 1 O O38 1 0.06484600 0.40627900 0.67554300 1 O O39 1 0.59372100 0.93515400 0.82445700 1 " 626270,mp-626270,False,0.004436863046890949,-1.734874260107758,1997,"# generated using pymatgen data_MnHO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.93309200 _cell_length_b 4.60726601 _cell_length_c 10.92520203 _cell_angle_alpha 90.00816046 _cell_angle_beta 90.00000524 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnHO2 _chemical_formula_sum 'Mn4 H4 O8' _cell_volume 147.63809937 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.24999300 0.94625000 0.14035700 1 Mn Mn1 1 0.75000000 0.05374900 0.85964300 1 Mn Mn2 1 0.25000100 0.55398600 0.64042100 1 Mn Mn3 1 0.75000500 0.44601500 0.35957900 1 H H4 1 0.25000500 0.89975100 0.39164300 1 H H5 1 0.25000000 0.60010300 0.89168400 1 H H6 1 0.75000100 0.10025000 0.60835700 1 H H7 1 0.74999400 0.39989700 0.10831600 1 O O8 1 0.25000300 0.19326900 0.31550800 1 O O9 1 0.25000000 0.30683700 0.81567000 1 O O10 1 0.75000100 0.80673200 0.68449200 1 O O11 1 0.74999600 0.69316200 0.18433100 1 O O12 1 0.25000400 0.69385200 0.42753300 1 O O13 1 0.25000000 0.80604500 0.92765200 1 O O14 1 0.75000100 0.30614800 0.57246700 1 O O15 1 0.74999600 0.19395400 0.07234900 1 " 15217,mp-15217,False,0.0,-1.3027567617708335,1997,"# generated using pymatgen data_Rb2TaAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.92720260 _cell_length_b 12.41833005 _cell_length_c 7.60170421 _cell_angle_alpha 84.51887534 _cell_angle_beta 62.57109683 _cell_angle_gamma 32.91002783 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2TaAgS4 _chemical_formula_sum 'Rb4 Ta2 Ag2 S8' _cell_volume 505.37230007 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.42917200 0.42917200 0.07082800 1 Rb Rb1 1 0.82082800 0.82082800 0.17917200 1 Rb Rb2 1 0.07082800 0.07082800 0.42917200 1 Rb Rb3 1 0.17917200 0.17917200 0.82082800 1 Ta Ta4 1 0.00000000 0.00000000 0.00000000 1 Ta Ta5 1 0.25000000 0.25000000 0.25000000 1 Ag Ag6 1 0.50000000 0.50000000 0.50000000 1 Ag Ag7 1 0.75000000 0.75000000 0.75000000 1 S S8 1 0.74425400 0.36678000 0.05963200 1 S S9 1 0.82933300 0.05963200 0.36678000 1 S S10 1 0.05963200 0.82933300 0.74425400 1 S S11 1 0.36678000 0.74425400 0.82933300 1 S S12 1 0.50574600 0.88322000 0.19036800 1 S S13 1 0.88322000 0.50574600 0.42066700 1 S S14 1 0.19036800 0.42066700 0.50574600 1 S S15 1 0.42066700 0.19036800 0.88322000 1 " 1189282,mp-1189282,False,0.2414116740624923,-2.310819403291667,1997,"# generated using pymatgen data_KMgPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93821900 _cell_length_b 5.45977400 _cell_length_c 8.32031900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMgPO5 _chemical_formula_sum 'K2 Mg2 P2 O10' _cell_volume 224.32877746 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.51235800 0.00000000 0.53678000 1 K K1 1 0.01235800 0.50000000 0.46322000 1 Mg Mg2 1 0.65859300 0.00000000 0.99683300 1 Mg Mg3 1 0.15859300 0.50000000 0.00316700 1 P P4 1 0.58792300 0.50000000 0.78966900 1 P P5 1 0.08792300 0.00000000 0.21033100 1 O O6 1 0.89960700 0.50000000 0.81337900 1 O O7 1 0.39960700 0.00000000 0.18662100 1 O O8 1 0.52103500 0.50000000 0.60978500 1 O O9 1 0.02103500 0.00000000 0.39021500 1 O O10 1 0.45763600 0.72463000 0.87884900 1 O O11 1 0.45763600 0.27537000 0.87884900 1 O O12 1 0.95763600 0.77537000 0.12115100 1 O O13 1 0.95763600 0.22463000 0.12115100 1 O O14 1 0.93801100 0.00000000 0.79542300 1 O O15 1 0.43801100 0.50000000 0.20457700 1 " 15218,mp-15218,False,0.0,-1.3326327493785923,1997,"# generated using pymatgen data_Cs2TaAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.56813652 _cell_length_b 12.97493419 _cell_length_c 7.87891624 _cell_angle_alpha 84.89420710 _cell_angle_beta 62.51154926 _cell_angle_gamma 32.59424364 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2TaAgS4 _chemical_formula_sum 'Cs4 Ta2 Ag2 S8' _cell_volume 554.10718850 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.67813600 0.67813600 0.32186400 1 Cs Cs1 1 0.32186400 0.32186400 0.67813600 1 Cs Cs2 1 0.57186400 0.57186400 0.92813600 1 Cs Cs3 1 0.92813600 0.92813600 0.57186400 1 Ta Ta4 1 0.50000000 0.50000000 0.50000000 1 Ta Ta5 1 0.75000000 0.75000000 0.75000000 1 Ag Ag6 1 0.00000000 0.00000000 0.00000000 1 Ag Ag7 1 0.25000000 0.25000000 0.25000000 1 S S8 1 0.24609900 0.86004700 0.56669300 1 S S9 1 0.32716200 0.56669300 0.86004700 1 S S10 1 0.56669300 0.32716200 0.24609900 1 S S11 1 0.86004700 0.24609900 0.32716200 1 S S12 1 0.38995300 0.00390100 0.92283800 1 S S13 1 0.92283800 0.68330700 0.38995300 1 S S14 1 0.68330700 0.92283800 0.00390100 1 S S15 1 0.00390100 0.38995300 0.68330700 1 " 15219,mp-15219,False,0.0,-1.2805372409375,1997,"# generated using pymatgen data_Rb2VCuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.76106155 _cell_length_b 12.26238729 _cell_length_c 7.33926788 _cell_angle_alpha 85.26302931 _cell_angle_beta 62.62915234 _cell_angle_gamma 32.10781835 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2VCuS4 _chemical_formula_sum 'Rb4 V2 Cu2 S8' _cell_volume 444.18674511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.57241700 0.57241700 0.92758300 1 Rb Rb1 1 0.92758300 0.92758300 0.57241700 1 Rb Rb2 1 0.32241700 0.32241700 0.67758300 1 Rb Rb3 1 0.67758300 0.67758300 0.32241700 1 V V4 1 0.75000000 0.75000000 0.75000000 1 V V5 1 0.50000000 0.50000000 0.50000000 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 0.25000000 0.25000000 0.25000000 1 S S8 1 0.22839400 0.87634100 0.58578500 1 S S9 1 0.30948000 0.58578500 0.87634100 1 S S10 1 0.58578500 0.30948000 0.22839400 1 S S11 1 0.87634100 0.22839400 0.30948000 1 S S12 1 0.37365900 0.02160600 0.94052000 1 S S13 1 0.94052000 0.66421500 0.37365900 1 S S14 1 0.66421500 0.94052000 0.02160600 1 S S15 1 0.02160600 0.37365900 0.66421500 1 " 1193635,mp-1193635,False,0.23046877038890035,-2.446676629888889,1997,"# generated using pymatgen data_Ti2P2O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24434700 _cell_length_b 9.12833263 _cell_length_c 9.84623932 _cell_angle_alpha 74.06545629 _cell_angle_beta 85.82476109 _cell_angle_gamma 84.63527987 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2P2O11 _chemical_formula_sum 'Ti4 P4 O22' _cell_volume 450.71629379 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.57565400 0.88436200 0.29508600 1 Ti Ti1 1 0.42434600 0.11563800 0.70491400 1 Ti Ti2 1 0.76298400 0.25968200 0.15960200 1 Ti Ti3 1 0.23701600 0.74031800 0.84039800 1 P P4 1 0.28160100 0.33710100 0.92822700 1 P P5 1 0.71839900 0.66289900 0.07177300 1 P P6 1 0.24763500 0.18055800 0.37304400 1 P P7 1 0.75236500 0.81944200 0.62695600 1 O O8 1 0.22652900 0.51028800 0.87837800 1 O O9 1 0.77347100 0.48971200 0.12162200 1 O O10 1 0.54843700 0.30309300 0.99207600 1 O O11 1 0.45156300 0.69690700 0.00792400 1 O O12 1 0.28504600 0.26729500 0.80018300 1 O O13 1 0.71495400 0.73270500 0.19981700 1 O O14 1 0.07378800 0.26098600 0.03575300 1 O O15 1 0.92621200 0.73901400 0.96424700 1 O O16 1 0.97768900 0.23711700 0.32036600 1 O O17 1 0.02231100 0.76288300 0.67963400 1 O O18 1 0.44863300 0.28000200 0.27856500 1 O O19 1 0.55136700 0.71999800 0.72143500 1 O O20 1 0.30943100 0.00860500 0.37750600 1 O O21 1 0.69056900 0.99139500 0.62249400 1 O O22 1 0.74624400 0.80868200 0.47294000 1 O O23 1 0.25375600 0.19131800 0.52706000 1 O O24 1 0.73388800 0.05379300 0.19599700 1 O O25 1 0.26611200 0.94620700 0.80400300 1 O O26 1 0.27192100 0.90128200 0.18699000 1 O O27 1 0.72807900 0.09871800 0.81301000 1 O O28 1 0.33394300 0.70403300 0.36976300 1 O O29 1 0.66605700 0.29596700 0.63023700 1 " 15220,mp-15220,False,0.0,-1.1417713544218753,1997,"# generated using pymatgen data_K2VCuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.73114308 _cell_length_b 12.26960011 _cell_length_c 7.34485206 _cell_angle_alpha 84.92437491 _cell_angle_beta 62.88030466 _cell_angle_gamma 32.19532042 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2VCuSe4 _chemical_formula_sum 'K4 V2 Cu2 Se8' _cell_volume 457.20065297 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.68003400 0.68003400 0.31996600 1 K K1 1 0.31996600 0.31996600 0.68003400 1 K K2 1 0.56996600 0.56996600 0.93003400 1 K K3 1 0.93003400 0.93003400 0.56996600 1 V V4 1 0.50000000 0.50000000 0.50000000 1 V V5 1 0.75000000 0.75000000 0.75000000 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 0.25000000 0.25000000 0.25000000 1 Se Se8 1 0.36077000 0.02672900 0.93984400 1 Se Se9 1 0.67265700 0.93984400 0.02672900 1 Se Se10 1 0.93984400 0.67265700 0.36077000 1 Se Se11 1 0.02672900 0.36077000 0.67265700 1 Se Se12 1 0.88923000 0.22327100 0.31015600 1 Se Se13 1 0.57734300 0.31015600 0.22327100 1 Se Se14 1 0.31015600 0.57734300 0.88923000 1 Se Se15 1 0.22327100 0.88923000 0.57734300 1 " 15221,mp-15221,False,0.0,-1.3166250078124992,1997,"# generated using pymatgen data_Rb2NbCuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.98986513 _cell_length_b 12.47726316 _cell_length_c 7.46683337 _cell_angle_alpha 85.16063384 _cell_angle_beta 62.71025399 _cell_angle_gamma 32.12911218 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NbCuS4 _chemical_formula_sum 'Rb4 Nb2 Cu2 S8' _cell_volume 471.78364544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.32251100 0.32251100 0.67748900 1 Rb Rb1 1 0.67748900 0.67748900 0.32251100 1 Rb Rb2 1 0.92748900 0.92748900 0.57251100 1 Rb Rb3 1 0.57251100 0.57251100 0.92748900 1 Nb Nb4 1 0.75000000 0.75000000 0.75000000 1 Nb Nb5 1 0.50000000 0.50000000 0.50000000 1 Cu Cu6 1 0.25000000 0.25000000 0.25000000 1 Cu Cu7 1 0.00000000 0.00000000 0.00000000 1 S S8 1 0.89325100 0.21374300 0.29808900 1 S S9 1 0.59491800 0.29808900 0.21374300 1 S S10 1 0.29808900 0.59491800 0.89325100 1 S S11 1 0.21374300 0.89325100 0.59491800 1 S S12 1 0.03625700 0.35674900 0.65508200 1 S S13 1 0.65508200 0.95191100 0.03625700 1 S S14 1 0.95191100 0.65508200 0.35674900 1 S S15 1 0.35674900 0.03625700 0.95191100 1 " 15222,mp-15222,False,0.0,-1.1925669842968745,1997,"# generated using pymatgen data_Rb2NbCuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.46854400 _cell_length_b 12.91482560 _cell_length_c 7.70575853 _cell_angle_alpha 85.14867078 _cell_angle_beta 62.79998488 _cell_angle_gamma 32.05134435 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NbCuSe4 _chemical_formula_sum 'Rb4 Nb2 Cu2 Se8' _cell_volume 521.26859519 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.82123000 0.82123000 0.17877000 1 Rb Rb1 1 0.17877000 0.17877000 0.82123000 1 Rb Rb2 1 0.07123000 0.07123000 0.42877000 1 Rb Rb3 1 0.42877000 0.42877000 0.07123000 1 Nb Nb4 1 0.25000000 0.25000000 0.25000000 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 Cu Cu6 1 0.75000000 0.75000000 0.75000000 1 Cu Cu7 1 0.50000000 0.50000000 0.50000000 1 Se Se8 1 0.71118300 0.39922800 0.09211700 1 Se Se9 1 0.79747200 0.09211700 0.39922800 1 Se Se10 1 0.09211700 0.79747200 0.71118300 1 Se Se11 1 0.39922800 0.71118300 0.79747200 1 Se Se12 1 0.15788300 0.45252800 0.53881700 1 Se Se13 1 0.85077200 0.53881700 0.45252800 1 Se Se14 1 0.45252800 0.15788300 0.85077200 1 Se Se15 1 0.53881700 0.85077200 0.15788300 1 " 15223,mp-15223,False,0.0,-1.2217845256546331,1997,"# generated using pymatgen data_Cs2NbCuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.03250619 _cell_length_b 13.35981600 _cell_length_c 8.02981431 _cell_angle_alpha 85.45910256 _cell_angle_beta 62.36727308 _cell_angle_gamma 32.17362436 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NbCuSe4 _chemical_formula_sum 'Cs4 Nb2 Cu2 Se8' _cell_volume 568.60880581 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.57223200 0.57223200 0.92776800 1 Cs Cs1 1 0.92776800 0.92776800 0.57223200 1 Cs Cs2 1 0.67776800 0.67776800 0.32223200 1 Cs Cs3 1 0.32223200 0.32223200 0.67776800 1 Nb Nb4 1 0.50000000 0.50000000 0.50000000 1 Nb Nb5 1 0.75000000 0.75000000 0.75000000 1 Cu Cu6 1 0.25000000 0.25000000 0.25000000 1 Cu Cu7 1 0.00000000 0.00000000 0.00000000 1 Se Se8 1 0.21436300 0.89226800 0.59880800 1 Se Se9 1 0.29456100 0.59880800 0.89226800 1 Se Se10 1 0.59880800 0.29456100 0.21436300 1 Se Se11 1 0.89226800 0.21436300 0.29456100 1 Se Se12 1 0.65119200 0.95543900 0.03563700 1 Se Se13 1 0.35773200 0.03563700 0.95543900 1 Se Se14 1 0.95543900 0.65119200 0.35773200 1 Se Se15 1 0.03563700 0.35773200 0.65119200 1 " 15216,mp-15216,False,0.0,-1.284662478145834,1997,"# generated using pymatgen data_K2TaAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.38673219 _cell_length_b 11.93301532 _cell_length_c 7.39871058 _cell_angle_alpha 84.17101440 _cell_angle_beta 62.47348970 _cell_angle_gamma 33.35549590 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TaAgS4 _chemical_formula_sum 'K4 Ta2 Ag2 S8' _cell_volume 468.03869828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.43028300 0.43028300 0.06971700 1 K K1 1 0.81971700 0.81971700 0.18028300 1 K K2 1 0.06971700 0.06971700 0.43028300 1 K K3 1 0.18028300 0.18028300 0.81971700 1 Ta Ta4 1 0.00000000 0.00000000 0.00000000 1 Ta Ta5 1 0.25000000 0.25000000 0.25000000 1 Ag Ag6 1 0.50000000 0.50000000 0.50000000 1 Ag Ag7 1 0.75000000 0.75000000 0.75000000 1 S S8 1 0.74349500 0.37204900 0.05306200 1 S S9 1 0.83139400 0.05306200 0.37204900 1 S S10 1 0.05306200 0.83139400 0.74349500 1 S S11 1 0.37204900 0.74349500 0.83139400 1 S S12 1 0.50650500 0.87795100 0.19693800 1 S S13 1 0.87795100 0.50650500 0.41860600 1 S S14 1 0.19693800 0.41860600 0.50650500 1 S S15 1 0.41860600 0.19693800 0.87795100 1 " 4366,mp-4366,False,0.055823383034486085,-0.053895778620689325,1997,"# generated using pymatgen data_Na2PtC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55703468 _cell_length_b 4.55703468 _cell_length_c 5.22593400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PtC2 _chemical_formula_sum 'Na2 Pt1 C2' _cell_volume 93.98513659 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66666700 0.33333300 0.72984300 1 Na Na1 1 0.33333300 0.66666700 0.27015700 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.62179500 1 C C4 1 0.00000000 0.00000000 0.37820500 1 " 628726,mp-628726,False,0.008397775795462081,-2.263691126969697,1997,"# generated using pymatgen data_Sr(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.10794900 _cell_length_b 7.39531300 _cell_length_c 12.93945405 _cell_angle_alpha 85.44747904 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(AlCl4)2 _chemical_formula_sum 'Sr2 Al4 Cl16' _cell_volume 678.02303385 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.15585700 0.50000000 0.25000000 1 Sr Sr1 1 0.84414300 0.50000000 0.75000000 1 Al Al2 1 0.26284600 0.68400700 0.57892700 1 Al Al3 1 0.73715400 0.68400700 0.07892700 1 Al Al4 1 0.73715400 0.31599300 0.42107300 1 Al Al5 1 0.26284600 0.31599300 0.92107300 1 Cl Cl6 1 0.52142700 0.74789500 0.65425000 1 Cl Cl7 1 0.30503100 0.74409500 0.41459200 1 Cl Cl8 1 0.81980300 0.40441800 0.11340600 1 Cl Cl9 1 0.18019700 0.59558200 0.88659400 1 Cl Cl10 1 0.47857300 0.25210500 0.34575000 1 Cl Cl11 1 0.30503100 0.25590500 0.08540800 1 Cl Cl12 1 0.69496900 0.25590500 0.58540800 1 Cl Cl13 1 0.47857300 0.74789500 0.15425000 1 Cl Cl14 1 0.18019700 0.40441800 0.61340600 1 Cl Cl15 1 0.52142700 0.25210500 0.84575000 1 Cl Cl16 1 0.81980300 0.59558200 0.38659400 1 Cl Cl17 1 0.96781100 0.83594000 0.13637100 1 Cl Cl18 1 0.69496900 0.74409500 0.91459200 1 Cl Cl19 1 0.03218900 0.16406000 0.86362900 1 Cl Cl20 1 0.96781100 0.16406000 0.36362900 1 Cl Cl21 1 0.03218900 0.83594000 0.63637100 1 " 24272,mp-24272,False,0.22364224150996748,-0.9817213751744179,1997,"# generated using pymatgen data_CaH20C4S4(NO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72022600 _cell_length_b 8.27177206 _cell_length_c 8.60471215 _cell_angle_alpha 71.12345429 _cell_angle_beta 76.75635764 _cell_angle_gamma 64.39871599 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH20C4S4(NO6)2 _chemical_formula_sum 'Ca1 H20 C4 S4 N2 O12' _cell_volume 466.32257518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50000000 1 H H1 1 0.79658700 0.16493500 0.96641700 1 H H2 1 0.99079600 0.48611700 0.79316700 1 H H3 1 0.00920400 0.51388300 0.20683300 1 H H4 1 0.20341300 0.83506500 0.03358300 1 H H5 1 0.83510700 0.95054100 0.92172000 1 H H6 1 0.16489300 0.04945900 0.07828000 1 H H7 1 0.60851500 0.07711200 0.02426500 1 H H8 1 0.19227100 0.29574300 0.72903000 1 H H9 1 0.80772900 0.70425700 0.27097000 1 H H10 1 0.14420000 0.53111800 0.60516900 1 H H11 1 0.85580000 0.46888200 0.39483100 1 H H12 1 0.20034400 0.87848100 0.71124400 1 H H13 1 0.58854900 0.60053200 0.69390200 1 H H14 1 0.33864400 0.31015800 0.21227300 1 H H15 1 0.66135600 0.68984200 0.78772700 1 H H16 1 0.39148500 0.92288800 0.97573500 1 H H17 1 0.06326300 0.08330800 0.63092500 1 H H18 1 0.79965600 0.12151900 0.28875600 1 H H19 1 0.93673700 0.91669200 0.36907500 1 H H20 1 0.41145100 0.39946800 0.30609800 1 C C21 1 0.73065900 0.08834900 0.93355800 1 C C22 1 0.13757500 0.44155900 0.73022600 1 C C23 1 0.86242500 0.55844100 0.26977400 1 C C24 1 0.26934100 0.91165100 0.06644200 1 S S25 1 0.64446400 0.21529500 0.73788300 1 S S26 1 0.35553600 0.78470500 0.26211700 1 S S27 1 0.28329300 0.46519500 0.84674800 1 S S28 1 0.71670700 0.53480500 0.15325200 1 N N29 1 0.49743100 0.42036800 0.74858800 1 N N30 1 0.50256900 0.57963200 0.25141200 1 O O31 1 0.19159400 0.76433500 0.37859100 1 O O32 1 0.54956700 0.11331700 0.69999000 1 O O33 1 0.36767900 0.29721600 0.32266400 1 O O34 1 0.28123200 0.33569400 0.00979800 1 O O35 1 0.71876800 0.66430600 0.99020200 1 O O36 1 0.20858300 0.66029200 0.84711700 1 O O37 1 0.79141700 0.33970800 0.15288300 1 O O38 1 0.63232100 0.70278400 0.67733600 1 O O39 1 0.80840600 0.23566500 0.62140900 1 O O40 1 0.80067300 0.99784800 0.35195100 1 O O41 1 0.19932700 0.00215200 0.64804900 1 O O42 1 0.45043300 0.88668300 0.30001000 1 " 24473,mp-24473,False,0.0,-1.8529921118939385,1997,"# generated using pymatgen data_BePH4NO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98352700 _cell_length_b 8.70223900 _cell_length_c 8.77421200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePH4NO4 _chemical_formula_sum 'Be4 P4 H16 N4 O16' _cell_volume 380.51864861 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.66105400 0.59329100 0.32585000 1 Be Be1 1 0.16105400 0.09329100 0.17415000 1 Be Be2 1 0.66105400 0.90670900 0.82585000 1 Be Be3 1 0.16105400 0.40670900 0.67415000 1 P P4 1 0.66093100 0.58571500 0.68450100 1 P P5 1 0.16093100 0.41428500 0.31549900 1 P P6 1 0.66093100 0.91428500 0.18450100 1 P P7 1 0.16093100 0.08571500 0.81549900 1 H H8 1 0.34620300 0.72021600 0.98756700 1 H H9 1 0.84620300 0.27978400 0.01243300 1 H H10 1 0.34620300 0.77978400 0.48756700 1 H H11 1 0.84620300 0.22021600 0.51243300 1 H H12 1 0.03254300 0.71070100 0.49196700 1 H H13 1 0.53254300 0.28929900 0.50803300 1 H H14 1 0.10392900 0.63487000 0.09856800 1 H H15 1 0.60392900 0.36513000 0.90143200 1 H H16 1 0.10392900 0.86513000 0.59856800 1 H H17 1 0.60392900 0.13487000 0.40143200 1 H H18 1 0.08982400 0.62427300 0.90121900 1 H H19 1 0.53254300 0.21070100 0.00803300 1 H H20 1 0.08982400 0.87572700 0.40121900 1 H H21 1 0.58982400 0.12427300 0.59878100 1 H H22 1 0.03254300 0.78929900 0.99196700 1 H H23 1 0.58982400 0.37572700 0.09878100 1 N N24 1 0.14647800 0.69038500 0.99568900 1 N N25 1 0.64647800 0.30961500 0.00431100 1 N N26 1 0.64647800 0.19038500 0.50431100 1 N N27 1 0.14647800 0.80961500 0.49568900 1 O O28 1 0.96206000 0.95659800 0.76687900 1 O O29 1 0.44706800 0.46397900 0.26354600 1 O O30 1 0.58349900 0.76335900 0.26324000 1 O O31 1 0.58349900 0.73664100 0.76324000 1 O O32 1 0.94706800 0.96397900 0.23645400 1 O O33 1 0.44706800 0.03602100 0.76354600 1 O O34 1 0.65471000 0.60937200 0.51081800 1 O O35 1 0.15471000 0.39062800 0.48918200 1 O O36 1 0.65471000 0.89062800 0.01081800 1 O O37 1 0.15471000 0.10937200 0.98918200 1 O O38 1 0.08349900 0.26335900 0.23676000 1 O O39 1 0.94706800 0.53602100 0.73645400 1 O O40 1 0.96206000 0.54340200 0.26687900 1 O O41 1 0.46206000 0.04340200 0.23312100 1 O O42 1 0.46206000 0.45659800 0.73312100 1 O O43 1 0.08349900 0.23664100 0.73676000 1 " 541933,mp-541933,False,0.2929475471153866,-0.881220461634616,1997,"# generated using pymatgen data_CrHg5S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20061700 _cell_length_b 8.46268105 _cell_length_c 9.67593772 _cell_angle_alpha 83.27097500 _cell_angle_beta 80.46525632 _cell_angle_gamma 69.10615936 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHg5S2O5 _chemical_formula_sum 'Cr2 Hg10 S4 O10' _cell_volume 542.15550201 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.40745500 0.62295400 0.70095200 1 Cr Cr1 1 0.59254500 0.37704600 0.29904800 1 Hg Hg2 1 0.84965600 0.43489200 0.91843900 1 Hg Hg3 1 0.15034400 0.56510800 0.08156100 1 Hg Hg4 1 0.61348900 0.71849800 0.02671600 1 Hg Hg5 1 0.38651100 0.28150200 0.97328400 1 Hg Hg6 1 0.00000000 0.00000000 0.00000000 1 Hg Hg7 1 0.00000000 0.50000000 0.50000000 1 Hg Hg8 1 0.19396200 0.81961400 0.34829800 1 Hg Hg9 1 0.80603800 0.18038600 0.65170200 1 Hg Hg10 1 0.66854100 0.87776700 0.33865500 1 Hg Hg11 1 0.33145900 0.12223300 0.66134500 1 S S12 1 0.41040200 0.94970700 0.18925800 1 S S13 1 0.58959800 0.05029300 0.81074200 1 S S14 1 0.89774900 0.80118800 0.51102500 1 S S15 1 0.10225100 0.19881200 0.48897500 1 O O16 1 0.26127300 0.51106900 0.69596500 1 O O17 1 0.73872700 0.48893100 0.30403500 1 O O18 1 0.64998000 0.48908600 0.69508400 1 O O19 1 0.35002000 0.51091400 0.30491600 1 O O20 1 0.34283800 0.71943000 0.85231700 1 O O21 1 0.65716200 0.28057000 0.14768300 1 O O22 1 0.02288700 0.18404600 0.84908900 1 O O23 1 0.97711300 0.81595400 0.15091100 1 O O24 1 0.38536100 0.76940400 0.56649000 1 O O25 1 0.61463900 0.23059600 0.43351000 1 " 568534,mp-568534,False,0.33087452878787893,0.012139747466856027,1997,"# generated using pymatgen data_P4C2Se3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85375900 _cell_length_b 12.51167900 _cell_length_c 14.24437576 _cell_angle_alpha 72.46563389 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P4C2Se3N2 _chemical_formula_sum 'P16 C8 Se12 N8' _cell_volume 1164.72964044 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.49891900 0.13559500 0.10514400 1 P P1 1 0.29318200 0.24896700 0.14895900 1 P P2 1 0.46259000 0.11761800 0.39535400 1 P P3 1 0.70681800 0.75103300 0.85104100 1 P P4 1 0.22869200 0.50649300 0.33986200 1 P P5 1 0.96259000 0.38238200 0.60464600 1 P P6 1 0.27130800 0.00649300 0.33986200 1 P P7 1 0.53741000 0.88238200 0.60464600 1 P P8 1 0.20681800 0.74896700 0.14895900 1 P P9 1 0.03741000 0.61761800 0.39535400 1 P P10 1 0.77130800 0.49350700 0.66013800 1 P P11 1 0.50108100 0.86440500 0.89485600 1 P P12 1 0.99891900 0.36440500 0.89485600 1 P P13 1 0.72869200 0.99350700 0.66013800 1 P P14 1 0.79318200 0.25103300 0.85104100 1 P P15 1 0.00108100 0.63559500 0.10514400 1 C C16 1 0.77915500 0.33786800 0.53532100 1 C C17 1 0.16453800 0.59325400 0.02513100 1 C C18 1 0.72084500 0.83786800 0.53532100 1 C C19 1 0.33546200 0.09325400 0.02513100 1 C C20 1 0.27915500 0.16213200 0.46467900 1 C C21 1 0.22084500 0.66213200 0.46467900 1 C C22 1 0.66453800 0.90674600 0.97486900 1 C C23 1 0.83546200 0.40674600 0.97486900 1 Se Se24 1 0.49975600 0.27856600 0.26486700 1 Se Se25 1 0.50024400 0.72143400 0.73513300 1 Se Se26 1 0.50482600 0.97385600 0.23671500 1 Se Se27 1 0.56498100 0.37048900 0.76211400 1 Se Se28 1 0.99975600 0.22143400 0.73513300 1 Se Se29 1 0.99517400 0.47385600 0.23671500 1 Se Se30 1 0.06498100 0.12951100 0.23788600 1 Se Se31 1 0.93501900 0.87048900 0.76211400 1 Se Se32 1 0.49517400 0.02614400 0.76328500 1 Se Se33 1 0.00482600 0.52614400 0.76328500 1 Se Se34 1 0.43501900 0.62951100 0.23788600 1 Se Se35 1 0.00024400 0.77856600 0.26486700 1 N N36 1 0.74256100 0.42980200 0.03519300 1 N N37 1 0.33152700 0.68656300 0.51748700 1 N N38 1 0.24256100 0.07019800 0.96480700 1 N N39 1 0.66847300 0.31343700 0.48251300 1 N N40 1 0.75743900 0.92980200 0.03519300 1 N N41 1 0.83152700 0.81343700 0.48251300 1 N N42 1 0.16847300 0.18656300 0.51748700 1 N N43 1 0.25743900 0.57019800 0.96480700 1 " 541553,mp-541553,False,0.0,-1.4986555231481484,1997,"# generated using pymatgen data_La10Os2I15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.16415500 _cell_length_b 11.17852266 _cell_length_c 11.94944913 _cell_angle_alpha 92.20148596 _cell_angle_beta 113.89226043 _cell_angle_gamma 110.16525960 _symmetry_Int_Tables_number 1 _chemical_formula_structural La10Os2I15 _chemical_formula_sum 'La10 Os2 I15' _cell_volume 1139.91754264 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.22509200 0.58134100 0.05324200 1 La La1 1 0.77490800 0.41865900 0.94675800 1 La La2 1 0.29910100 0.90490000 0.27638400 1 La La3 1 0.70089900 0.09510000 0.72361600 1 La La4 1 0.08785400 0.54568100 0.33041100 1 La La5 1 0.91214600 0.45431900 0.66958900 1 La La6 1 0.83575500 0.75063200 0.17678000 1 La La7 1 0.16424500 0.24936800 0.82322000 1 La La8 1 0.97514500 0.79369600 0.90308700 1 La La9 1 0.02485500 0.20630400 0.09691300 1 Os Os10 1 0.03207400 0.67483100 0.12018400 1 Os Os11 1 0.96792600 0.32516900 0.87981600 1 I I12 1 0.34084900 0.44359200 0.30217400 1 I I13 1 0.65915100 0.55640800 0.69782600 1 I I14 1 0.21443300 0.73851600 0.81681900 1 I I15 1 0.78556700 0.26148400 0.18318100 1 I I16 1 0.14484700 0.38655700 0.58247400 1 I I17 1 0.85515300 0.61344300 0.41752600 1 I I18 1 0.38888000 0.79990600 0.53376500 1 I I19 1 0.61112000 0.20009400 0.46623500 1 I I20 1 0.26519000 0.08790500 0.05556100 1 I I21 1 0.73481000 0.91209500 0.94443900 1 I I22 1 0.56637400 0.84620400 0.22849300 1 I I23 1 0.43362600 0.15379600 0.77150700 1 I I24 1 0.09254700 0.04068400 0.34016400 1 I I25 1 0.90745300 0.95931600 0.65983600 1 I I26 1 0.50000000 0.50000000 0.00000000 1 " 1178650,mp-1178650,False,1.2193916031250005,-0.5123261407291668,1997,"# generated using pymatgen data_ZnP2C4NO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.16017973 _cell_length_b 9.26293369 _cell_length_c 9.25945117 _cell_angle_alpha 74.10174524 _cell_angle_beta 52.96339670 _cell_angle_gamma 52.93485807 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnP2C4NO8 _chemical_formula_sum 'Zn2 P4 C8 N2 O16' _cell_volume 603.71081776 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.24958000 0.24958000 0.75042000 1 Zn Zn1 1 0.49958000 0.49958000 0.00042000 1 P P2 1 0.25297300 0.93749400 0.00856400 1 P P3 1 0.93749400 0.25297300 0.80096900 1 P P4 1 0.24143600 0.44903100 0.99702700 1 P P5 1 0.44903100 0.24143600 0.31250600 1 C C6 1 0.64130800 0.60708800 0.27737400 1 C C7 1 0.60708800 0.64130800 0.47423000 1 C C8 1 0.97262600 0.77577000 0.60869200 1 C C9 1 0.77577000 0.97262600 0.64291200 1 C C10 1 0.47791300 0.60204600 0.53846000 1 C C11 1 0.60204600 0.47791300 0.38158200 1 C C12 1 0.71154000 0.86841800 0.77208700 1 C C13 1 0.86841800 0.71154000 0.64795400 1 N N14 1 0.69126700 0.69126700 0.30873300 1 N N15 1 0.94126700 0.94126700 0.55873300 1 O O16 1 0.34602600 0.00845900 0.83093300 1 O O17 1 0.00845900 0.34602600 0.81458300 1 O O18 1 0.41906700 0.43541700 0.90397400 1 O O19 1 0.43541700 0.41906700 0.24154100 1 O O20 1 0.39884100 0.75831000 0.02574600 1 O O21 1 0.75831000 0.39884100 0.81710300 1 O O22 1 0.22425400 0.43289700 0.85115900 1 O O23 1 0.43289700 0.22425400 0.49169000 1 O O24 1 0.12778300 0.90252500 0.01672200 1 O O25 1 0.90252500 0.12778300 0.95297000 1 O O26 1 0.23327800 0.29703000 0.12221700 1 O O27 1 0.29703000 0.23327800 0.34747500 1 O O28 1 0.10459400 0.08359400 0.17900500 1 O O29 1 0.08359400 0.10459400 0.63280700 1 O O30 1 0.07099500 0.61719300 0.14540600 1 O O31 1 0.61719300 0.07099500 0.16640600 1 " 3378,mp-3378,False,0.0,-3.812951887333334,1997,"# generated using pymatgen data_SrHfO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80058500 _cell_length_b 5.83250100 _cell_length_c 8.21286400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfO3 _chemical_formula_sum 'Sr4 Hf4 O12' _cell_volume 277.85693986 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00548700 0.52549200 0.25000000 1 Sr Sr1 1 0.50548700 0.97450800 0.75000000 1 Sr Sr2 1 0.49451300 0.02549200 0.25000000 1 Sr Sr3 1 0.99451300 0.47450800 0.75000000 1 Hf Hf4 1 0.00000000 0.00000000 0.00000000 1 Hf Hf5 1 0.50000000 0.50000000 0.00000000 1 Hf Hf6 1 0.50000000 0.50000000 0.50000000 1 Hf Hf7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.21842300 0.28148800 0.46437800 1 O O9 1 0.71842300 0.21851200 0.53562200 1 O O10 1 0.28157700 0.78148800 0.03562200 1 O O11 1 0.78157700 0.71851200 0.96437800 1 O O12 1 0.78157700 0.71851200 0.53562200 1 O O13 1 0.28157700 0.78148800 0.46437800 1 O O14 1 0.71842300 0.21851200 0.96437800 1 O O15 1 0.21842300 0.28148800 0.03562200 1 O O16 1 0.93219800 0.98518000 0.25000000 1 O O17 1 0.43219800 0.51482000 0.75000000 1 O O18 1 0.56780200 0.48518000 0.25000000 1 O O19 1 0.06780200 0.01482000 0.75000000 1 " 550172,mp-550172,False,0.0022507699999936293,-2.1052307733333335,1997,"# generated using pymatgen data_SnO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.24089800 _cell_length_b 4.78800400 _cell_length_c 4.86658200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnO2 _chemical_formula_sum 'Sn2 O4' _cell_volume 75.51685812 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.50000000 0.50000000 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 0.29185500 0.32104200 1 O O3 1 0.50000000 0.79185500 0.17895800 1 O O4 1 0.50000000 0.20814500 0.82104200 1 O O5 1 0.00000000 0.70814500 0.67895800 1 " 568529,mp-568529,False,0.0026926727083314006,-0.2380614720833337,1997,"# generated using pymatgen data_PrMg2Ni9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36100213 _cell_length_b 8.36100213 _cell_length_c 8.36100225 _cell_angle_alpha 34.05280085 _cell_angle_beta 34.05280085 _cell_angle_gamma 34.05279534 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMg2Ni9 _chemical_formula_sum 'Pr1 Mg2 Ni9' _cell_volume 163.37401894 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.85539400 0.85539400 0.85539400 1 Mg Mg2 1 0.14460600 0.14460600 0.14460600 1 Ni Ni3 1 0.08259700 0.58647400 0.58647400 1 Ni Ni4 1 0.91740300 0.41352600 0.41352600 1 Ni Ni5 1 0.66632100 0.66632100 0.66632100 1 Ni Ni6 1 0.58647400 0.58647400 0.08259700 1 Ni Ni7 1 0.41352600 0.91740300 0.41352600 1 Ni Ni8 1 0.33367900 0.33367900 0.33367900 1 Ni Ni9 1 0.50000000 0.50000000 0.50000000 1 Ni Ni10 1 0.41352600 0.41352600 0.91740300 1 Ni Ni11 1 0.58647400 0.08259700 0.58647400 1 " 569085,mp-569085,False,0.02895297137500341,-1.2747962512500002,1997,"# generated using pymatgen data_Li6Br3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38385400 _cell_length_b 6.27188100 _cell_length_c 10.98309424 _cell_angle_alpha 55.52274111 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li6Br3N _chemical_formula_sum 'Li12 Br6 N2' _cell_volume 362.50800426 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.43763300 0.29778600 0.30013800 1 Li Li1 1 0.82931300 0.21578800 0.03523200 1 Li Li2 1 0.17068700 0.78421200 0.96476800 1 Li Li3 1 0.67068700 0.21578800 0.53523200 1 Li Li4 1 0.32931300 0.78421200 0.46476800 1 Li Li5 1 0.76400200 0.90708200 0.92562100 1 Li Li6 1 0.93763300 0.70221400 0.19986200 1 Li Li7 1 0.73599800 0.90708200 0.42562100 1 Li Li8 1 0.56236700 0.70221400 0.69986200 1 Li Li9 1 0.06236700 0.29778600 0.80013800 1 Li Li10 1 0.23599800 0.09291800 0.07437900 1 Li Li11 1 0.26400200 0.09291800 0.57437900 1 Br Br12 1 0.48179000 0.24939200 0.74285500 1 Br Br13 1 0.51821000 0.75060800 0.25714500 1 Br Br14 1 0.01821000 0.24939200 0.24285500 1 Br Br15 1 0.98179000 0.75060800 0.75714500 1 Br Br16 1 0.50000000 0.50000000 0.00000000 1 Br Br17 1 0.00000000 0.50000000 0.50000000 1 N N18 1 0.50000000 0.00000000 0.50000000 1 N N19 1 0.00000000 0.00000000 0.00000000 1 " 973694,mp-973694,False,0.054908180666666695,-0.5131389740000013,1997,"# generated using pymatgen data_H8PdC2NCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76366300 _cell_length_b 7.76366300 _cell_length_c 7.23444395 _cell_angle_alpha 89.80075173 _cell_angle_beta 89.80075173 _cell_angle_gamma 118.42277109 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8PdC2NCl3 _chemical_formula_sum 'H16 Pd2 C4 N2 Cl6' _cell_volume 383.48141213 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.56121500 0.08876400 0.83288400 1 H H1 1 0.50040700 0.22322500 0.99963600 1 H H2 1 0.71740300 0.24866900 0.53840400 1 H H3 1 0.75133100 0.28259700 0.96159600 1 H H4 1 0.49099700 0.33016000 0.68976100 1 H H5 1 0.91123600 0.43878500 0.66711600 1 H H6 1 0.33016000 0.49099700 0.18976100 1 H H7 1 0.22322500 0.50040700 0.49963600 1 H H8 1 0.77677500 0.49959300 0.50036400 1 H H9 1 0.66984000 0.50900300 0.81023900 1 H H10 1 0.08876400 0.56121500 0.33288400 1 H H11 1 0.50900300 0.66984000 0.31023900 1 H H12 1 0.24866900 0.71740300 0.03840400 1 H H13 1 0.28259700 0.75133100 0.46159600 1 H H14 1 0.49959300 0.77677500 0.00036400 1 H H15 1 0.43878500 0.91123600 0.16711600 1 Pd Pd16 1 0.00000000 0.00000000 0.50000000 1 Pd Pd17 1 0.00000000 0.00000000 0.00000000 1 C C18 1 0.60844200 0.23136200 0.89697200 1 C C19 1 0.76863800 0.39155800 0.60302800 1 C C20 1 0.23136200 0.60844200 0.39697200 1 C C21 1 0.39155800 0.76863800 0.10302800 1 N N22 1 0.62647700 0.37352300 0.75000000 1 N N23 1 0.37352300 0.62647700 0.25000000 1 Cl Cl24 1 0.89014600 0.10985400 0.25000000 1 Cl Cl25 1 0.32277700 0.17934000 0.39507900 1 Cl Cl26 1 0.17934000 0.32277700 0.89507900 1 Cl Cl27 1 0.82066000 0.67722300 0.10492100 1 Cl Cl28 1 0.67722300 0.82066000 0.60492100 1 Cl Cl29 1 0.10985400 0.89014600 0.75000000 1 " 558580,mp-558580,False,0.007604378636362874,-2.7085158243730407,1997,"# generated using pymatgen data_Na2Zn(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74237485 _cell_length_b 5.74237485 _cell_length_c 10.04527611 _cell_angle_alpha 88.57839587 _cell_angle_beta 88.57839587 _cell_angle_gamma 114.12457768 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Zn(SiO3)2 _chemical_formula_sum 'Na4 Zn2 Si4 O12' _cell_volume 301.99580815 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25693300 0.61466600 0.10380500 1 Na Na1 1 0.38533400 0.74306700 0.39619500 1 Na Na2 1 0.74306700 0.38533400 0.89619500 1 Na Na3 1 0.61466600 0.25693300 0.60380500 1 Zn Zn4 1 0.72422500 0.27577500 0.25000000 1 Zn Zn5 1 0.27577500 0.72422500 0.75000000 1 Si Si6 1 0.85868700 0.83910600 0.13793000 1 Si Si7 1 0.14131300 0.16089400 0.86207000 1 Si Si8 1 0.83910600 0.85868700 0.63793000 1 Si Si9 1 0.16089400 0.14131300 0.36207000 1 O O10 1 0.08532900 0.91467100 0.25000000 1 O O11 1 0.46277700 0.23032300 0.39086100 1 O O12 1 0.08341600 0.37018700 0.31108800 1 O O13 1 0.53722300 0.76967700 0.60913900 1 O O14 1 0.23032300 0.46277700 0.89086100 1 O O15 1 0.76967700 0.53722300 0.10913900 1 O O16 1 0.91658400 0.62981300 0.68891200 1 O O17 1 0.00000000 0.00000000 0.50000000 1 O O18 1 0.37018700 0.08341600 0.81108800 1 O O19 1 0.62981300 0.91658400 0.18891200 1 O O20 1 0.91467100 0.08532900 0.75000000 1 O O21 1 0.00000000 0.00000000 0.00000000 1 " 863747,mp-863747,False,0.0,-1.1099832242444445,1997,"# generated using pymatgen data_K4P2PdS8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47782200 _cell_length_b 7.00020530 _cell_length_c 9.12564272 _cell_angle_alpha 87.69355172 _cell_angle_beta 82.28430661 _cell_angle_gamma 84.61767167 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4P2PdS8 _chemical_formula_sum 'K4 P2 Pd1 S8' _cell_volume 408.09731780 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.28923500 0.33701900 0.13836100 1 K K1 1 0.74600900 0.21998000 0.47597500 1 K K2 1 0.25399100 0.78002000 0.52402500 1 K K3 1 0.71076500 0.66298100 0.86163900 1 P P4 1 0.82687000 0.73171800 0.26262700 1 P P5 1 0.17313000 0.26828200 0.73737300 1 Pd Pd6 1 0.00000000 0.00000000 0.00000000 1 S S7 1 0.67808300 0.95847900 0.14838600 1 S S8 1 0.77623700 0.47597700 0.18626100 1 S S9 1 0.13171800 0.80343700 0.18865800 1 S S10 1 0.75996600 0.74666300 0.48491200 1 S S11 1 0.24003400 0.25333700 0.51508800 1 S S12 1 0.86828200 0.19656300 0.81134200 1 S S13 1 0.22376300 0.52402300 0.81373900 1 S S14 1 0.32191700 0.04152100 0.85161400 1 " 973217,mp-973217,False,0.0018474066666671618,-0.6043227927083331,1997,"# generated using pymatgen data_SbSI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13257300 _cell_length_b 9.56552000 _cell_length_c 10.85412400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbSI _chemical_formula_sum 'Sb4 S4 I4' _cell_volume 429.06579764 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.25000000 0.08044900 0.87093800 1 Sb Sb1 1 0.25000000 0.41955100 0.37093800 1 Sb Sb2 1 0.75000000 0.91955100 0.12906200 1 Sb Sb3 1 0.75000000 0.58044900 0.62906200 1 S S4 1 0.25000000 0.84840500 0.97827500 1 S S5 1 0.25000000 0.65159500 0.47827500 1 S S6 1 0.75000000 0.15159500 0.02172500 1 S S7 1 0.75000000 0.34840500 0.52172500 1 I I8 1 0.25000000 0.04746600 0.31508100 1 I I9 1 0.25000000 0.45253400 0.81508100 1 I I10 1 0.75000000 0.95253400 0.68491900 1 I I11 1 0.75000000 0.54746600 0.18491900 1 " 569118,mp-569118,False,0.0,-1.4256340435249042,1997,"# generated using pymatgen data_Cs3MnI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.19188284 _cell_length_b 11.19188284 _cell_length_c 11.19188284 _cell_angle_alpha 124.27960813 _cell_angle_beta 124.27960813 _cell_angle_gamma 82.73469215 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3MnI5 _chemical_formula_sum 'Cs6 Mn2 I10' _cell_volume 919.03898465 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.84380800 0.65619200 0.50000000 1 Cs Cs1 1 0.75000000 0.75000000 0.00000000 1 Cs Cs2 1 0.34380800 0.84380800 0.18761700 1 Cs Cs3 1 0.15619200 0.34380800 0.50000000 1 Cs Cs4 1 0.25000000 0.25000000 0.00000000 1 Cs Cs5 1 0.65619200 0.15619200 0.81238300 1 Mn Mn6 1 0.25000000 0.75000000 0.50000000 1 Mn Mn7 1 0.75000000 0.25000000 0.50000000 1 I I8 1 0.49116600 0.69988500 0.50000000 1 I I9 1 0.50883400 0.30011500 0.50000000 1 I I10 1 0.69988500 0.19988500 0.20871900 1 I I11 1 0.80011500 0.00883400 0.50000000 1 I I12 1 0.50000000 0.50000000 0.00000000 1 I I13 1 0.19988500 0.99116600 0.50000000 1 I I14 1 0.00883400 0.50883400 0.20871900 1 I I15 1 0.30011500 0.80011500 0.79128100 1 I I16 1 0.99116600 0.49116600 0.79128100 1 I I17 1 0.00000000 0.00000000 0.00000000 1 " 555688,mp-555688,False,0.23285913318917117,-0.5540402562500001,1997,"# generated using pymatgen data_WS2(NCl)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.56363000 _cell_length_b 7.79546100 _cell_length_c 13.28407572 _cell_angle_alpha 59.74906459 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WS2(NCl)3 _chemical_formula_sum 'W4 S8 N12 Cl12' _cell_volume 855.50554052 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.13079600 0.01397800 0.58723600 1 W W1 1 0.63079600 0.98602200 0.91276400 1 W W2 1 0.86920400 0.98602200 0.41276400 1 W W3 1 0.36920400 0.01397800 0.08723600 1 S S4 1 0.90866200 0.24200400 0.88373900 1 S S5 1 0.81056000 0.25523000 0.53104300 1 S S6 1 0.68944000 0.25523000 0.03104300 1 S S7 1 0.31056000 0.74477000 0.96895700 1 S S8 1 0.18944000 0.74477000 0.46895700 1 S S9 1 0.59133800 0.24200400 0.38373900 1 S S10 1 0.09133800 0.75799600 0.11626100 1 S S11 1 0.40866200 0.75799600 0.61626100 1 N N12 1 0.09167700 0.88820700 0.49385200 1 N N13 1 0.80168300 0.09761600 0.86905200 1 N N14 1 0.40832300 0.88820700 0.99385200 1 N N15 1 0.69831700 0.09761600 0.36905200 1 N N16 1 0.66425900 0.30499500 0.46918800 1 N N17 1 0.83574100 0.30499500 0.96918800 1 N N18 1 0.19831700 0.90238400 0.13094800 1 N N19 1 0.59167700 0.11179300 0.00614800 1 N N20 1 0.33574100 0.69500500 0.53081200 1 N N21 1 0.16425900 0.69500500 0.03081200 1 N N22 1 0.30168300 0.90238400 0.63094800 1 N N23 1 0.90832300 0.11179300 0.50614800 1 Cl Cl24 1 0.09911700 0.21830400 0.67215200 1 Cl Cl25 1 0.28815100 0.30839600 0.92377700 1 Cl Cl26 1 0.48479800 0.76946400 0.25319900 1 Cl Cl27 1 0.01520200 0.76946400 0.75319900 1 Cl Cl28 1 0.90088300 0.78169600 0.32784800 1 Cl Cl29 1 0.59911700 0.78169600 0.82784800 1 Cl Cl30 1 0.21184900 0.30839600 0.42377700 1 Cl Cl31 1 0.71184900 0.69160400 0.07622300 1 Cl Cl32 1 0.98479800 0.23053600 0.24680100 1 Cl Cl33 1 0.78815100 0.69160400 0.57622300 1 Cl Cl34 1 0.40088300 0.21830400 0.17215200 1 Cl Cl35 1 0.51520200 0.23053600 0.74680100 1 " 20657,mp-20657,False,0.0,-0.4608083634722219,1997,"# generated using pymatgen data_Li2BPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83415300 _cell_length_b 6.83415300 _cell_length_c 6.83415300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2BPd3 _chemical_formula_sum 'Li8 B4 Pd12' _cell_volume 319.19353912 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.30568100 0.30568100 0.30568100 1 Li Li1 1 0.05568100 0.44431900 0.55568100 1 Li Li2 1 0.55568100 0.05568100 0.44431900 1 Li Li3 1 0.44431900 0.55568100 0.05568100 1 Li Li4 1 0.19431900 0.69431900 0.80568100 1 Li Li5 1 0.94431900 0.94431900 0.94431900 1 Li Li6 1 0.80568100 0.19431900 0.69431900 1 Li Li7 1 0.69431900 0.80568100 0.19431900 1 B B8 1 0.87500000 0.37500000 0.12500000 1 B B9 1 0.37500000 0.12500000 0.87500000 1 B B10 1 0.62500000 0.62500000 0.62500000 1 B B11 1 0.12500000 0.87500000 0.37500000 1 Pd Pd12 1 0.19505600 0.05494400 0.62500000 1 Pd Pd13 1 0.44505600 0.37500000 0.69505600 1 Pd Pd14 1 0.05494400 0.62500000 0.19505600 1 Pd Pd15 1 0.94505600 0.12500000 0.30494400 1 Pd Pd16 1 0.30494400 0.94505600 0.12500000 1 Pd Pd17 1 0.69505600 0.44505600 0.37500000 1 Pd Pd18 1 0.55494400 0.87500000 0.80494400 1 Pd Pd19 1 0.62500000 0.19505600 0.05494400 1 Pd Pd20 1 0.37500000 0.69505600 0.44505600 1 Pd Pd21 1 0.87500000 0.80494400 0.55494400 1 Pd Pd22 1 0.12500000 0.30494400 0.94505600 1 Pd Pd23 1 0.80494400 0.55494400 0.87500000 1 " 17355,mp-17355,False,0.0,-2.8971969631818193,1997,"# generated using pymatgen data_Sr3GdRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88334672 _cell_length_b 6.88334672 _cell_length_c 6.88334698 _cell_angle_alpha 91.94852878 _cell_angle_beta 91.94852878 _cell_angle_gamma 91.94852852 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3GdRhO6 _chemical_formula_sum 'Sr6 Gd2 Rh2 O12' _cell_volume 325.55725025 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.38109900 0.11890100 0.75000000 1 Sr Sr1 1 0.11890100 0.75000000 0.38109900 1 Sr Sr2 1 0.75000000 0.38109900 0.11890100 1 Sr Sr3 1 0.61890100 0.88109900 0.25000000 1 Sr Sr4 1 0.25000000 0.61890100 0.88109900 1 Sr Sr5 1 0.88109900 0.25000000 0.61890100 1 Gd Gd6 1 0.25000000 0.25000000 0.25000000 1 Gd Gd7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.08779200 0.29176300 0.95368600 1 O O11 1 0.95368600 0.08779200 0.29176300 1 O O12 1 0.29176300 0.95368600 0.08779200 1 O O13 1 0.41220800 0.54631400 0.20823700 1 O O14 1 0.20823700 0.41220800 0.54631400 1 O O15 1 0.54631400 0.20823700 0.41220800 1 O O16 1 0.91220800 0.70823700 0.04631400 1 O O17 1 0.04631400 0.91220800 0.70823700 1 O O18 1 0.70823700 0.04631400 0.91220800 1 O O19 1 0.58779200 0.45368600 0.79176300 1 O O20 1 0.45368600 0.79176300 0.58779200 1 O O21 1 0.79176300 0.58779200 0.45368600 1 " 17741,mp-17741,False,0.0,-3.2051114143750006,1997,"# generated using pymatgen data_Sm2ReO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69738700 _cell_length_b 8.69738700 _cell_length_c 5.82761300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2ReO5 _chemical_formula_sum 'Sm8 Re4 O20' _cell_volume 440.82710834 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.35834900 0.65049400 0.24978900 1 Sm Sm1 1 0.15049400 0.14165100 0.24978900 1 Sm Sm2 1 0.84950600 0.85834900 0.24978900 1 Sm Sm3 1 0.64165100 0.34950600 0.24978900 1 Sm Sm4 1 0.85834900 0.15049400 0.75021100 1 Sm Sm5 1 0.65049400 0.64165100 0.75021100 1 Sm Sm6 1 0.34950600 0.35834900 0.75021100 1 Sm Sm7 1 0.14165100 0.84950600 0.75021100 1 Re Re8 1 0.00000000 0.50000000 0.15062000 1 Re Re9 1 0.50000000 0.00000000 0.84938000 1 Re Re10 1 0.00000000 0.50000000 0.54023800 1 Re Re11 1 0.50000000 0.00000000 0.45976200 1 O O12 1 0.70010300 0.09045000 0.39909000 1 O O13 1 0.59045000 0.79989700 0.39909000 1 O O14 1 0.40955000 0.20010300 0.39909000 1 O O15 1 0.29989700 0.90955000 0.39909000 1 O O16 1 0.79989700 0.40955000 0.60091000 1 O O17 1 0.90955000 0.70010300 0.60091000 1 O O18 1 0.09045000 0.29989700 0.60091000 1 O O19 1 0.20010300 0.59045000 0.60091000 1 O O20 1 0.69994100 0.90745200 0.90191000 1 O O21 1 0.40745200 0.80005900 0.90191000 1 O O22 1 0.59254800 0.19994100 0.90191000 1 O O23 1 0.30005900 0.09254800 0.90191000 1 O O24 1 0.50000000 0.50000000 0.00000000 1 O O25 1 0.00000000 0.00000000 0.00000000 1 O O26 1 0.50000000 0.50000000 0.50000000 1 O O27 1 0.00000000 0.00000000 0.50000000 1 O O28 1 0.19994100 0.40745200 0.09809000 1 O O29 1 0.90745200 0.30005900 0.09809000 1 O O30 1 0.09254800 0.69994100 0.09809000 1 O O31 1 0.80005900 0.59254800 0.09809000 1 " 24273,mp-24273,False,0.24816672429401798,-0.8707421388953483,1997,"# generated using pymatgen data_CdH20C4S4(NO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69405200 _cell_length_b 8.16279067 _cell_length_c 8.56449358 _cell_angle_alpha 70.60981971 _cell_angle_beta 75.21333035 _cell_angle_gamma 64.08141646 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH20C4S4(NO6)2 _chemical_formula_sum 'Cd1 H20 C4 S4 N2 O12' _cell_volume 452.48893734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.00000000 0.50000000 1 H H1 1 0.81616300 0.16318500 0.94775200 1 H H2 1 0.99538300 0.47901800 0.81181900 1 H H3 1 0.00461700 0.52098200 0.18818100 1 H H4 1 0.18383700 0.83681500 0.05224800 1 H H5 1 0.85495500 0.94269600 0.90965400 1 H H6 1 0.14504500 0.05730400 0.09034600 1 H H7 1 0.62917100 0.06914900 0.02154100 1 H H8 1 0.19567100 0.28798500 0.73812200 1 H H9 1 0.80432900 0.71201500 0.26187800 1 H H10 1 0.14268300 0.52848000 0.61508700 1 H H11 1 0.85731700 0.47152000 0.38491300 1 H H12 1 0.20940400 0.87716900 0.71651300 1 H H13 1 0.59832100 0.60243700 0.67813400 1 H H14 1 0.33663000 0.30214700 0.22721900 1 H H15 1 0.66337000 0.69785300 0.77278100 1 H H16 1 0.37082900 0.93085100 0.97845900 1 H H17 1 0.07887800 0.08157400 0.62004900 1 H H18 1 0.79059600 0.12283100 0.28348700 1 H H19 1 0.92112200 0.91842600 0.37995100 1 H H20 1 0.40167900 0.39756300 0.32186600 1 C C21 1 0.74877900 0.08211200 0.92316000 1 C C22 1 0.14137800 0.43538600 0.74119200 1 C C23 1 0.85862200 0.56461400 0.25880800 1 C C24 1 0.25122100 0.91788800 0.07684000 1 S S25 1 0.65299000 0.20498900 0.73069100 1 S S26 1 0.34701000 0.79501100 0.26930900 1 S S27 1 0.29382200 0.45965900 0.84900700 1 S S28 1 0.70617800 0.54034100 0.15099300 1 N N29 1 0.50758300 0.41532300 0.74068200 1 N N30 1 0.49241700 0.58467700 0.25931800 1 O O31 1 0.18573900 0.77859700 0.39879900 1 O O32 1 0.55083800 0.09843700 0.70991300 1 O O33 1 0.34886200 0.29944700 0.34016200 1 O O34 1 0.29598600 0.32875700 0.01483300 1 O O35 1 0.70401400 0.67124300 0.98516700 1 O O36 1 0.21908800 0.65801400 0.84908400 1 O O37 1 0.78091200 0.34198600 0.15091600 1 O O38 1 0.65113800 0.70055300 0.65983800 1 O O39 1 0.81426100 0.22140300 0.60120100 1 O O40 1 0.79326100 0.99430200 0.33905500 1 O O41 1 0.20673900 0.00569800 0.66094500 1 O O42 1 0.44916200 0.90156300 0.29008700 1 " 628781,mp-628781,False,0.11448953062499978,-0.18873234687499973,1997,"# generated using pymatgen data_GeTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08965700 _cell_length_b 11.14210200 _cell_length_c 13.27400500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeTe _chemical_formula_sum 'Ge8 Te8' _cell_volume 604.86156941 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.51810800 0.11044600 0.72519000 1 Ge Ge1 1 0.48189200 0.88955400 0.27481000 1 Ge Ge2 1 0.01810800 0.88955400 0.72519000 1 Ge Ge3 1 0.01810800 0.38955400 0.77481000 1 Ge Ge4 1 0.98189200 0.11044600 0.27481000 1 Ge Ge5 1 0.48189200 0.38955400 0.22519000 1 Ge Ge6 1 0.51810800 0.61044600 0.77481000 1 Ge Ge7 1 0.98189200 0.61044600 0.22519000 1 Te Te8 1 0.48167900 0.65510300 0.36192400 1 Te Te9 1 0.01832100 0.65510300 0.63807600 1 Te Te10 1 0.51832100 0.84489700 0.86192400 1 Te Te11 1 0.98167900 0.84489700 0.13807600 1 Te Te12 1 0.51832100 0.34489700 0.63807600 1 Te Te13 1 0.98167900 0.34489700 0.36192400 1 Te Te14 1 0.01832100 0.15510300 0.86192400 1 Te Te15 1 0.48167900 0.15510300 0.13807600 1 " 568506,mp-568506,False,0.0,-0.7594631249999999,1997,"# generated using pymatgen data_Pr2Ni2I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08974160 _cell_length_b 4.08974160 _cell_length_c 17.53737800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999346 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ni2I _chemical_formula_sum 'Pr4 Ni4 I2' _cell_volume 254.03120037 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.60573000 1 Pr Pr1 1 0.00000000 0.00000000 0.39427000 1 Pr Pr2 1 0.00000000 0.00000000 0.10573000 1 Pr Pr3 1 0.00000000 0.00000000 0.89427000 1 Ni Ni4 1 0.66666700 0.33333300 0.50073700 1 Ni Ni5 1 0.33333300 0.66666700 0.00073700 1 Ni Ni6 1 0.66666700 0.33333300 0.99926300 1 Ni Ni7 1 0.33333300 0.66666700 0.49926300 1 I I8 1 0.66666700 0.33333300 0.25000000 1 I I9 1 0.33333300 0.66666700 0.75000000 1 " 15226,mp-15226,False,0.14903816541666615,-0.46636371499999996,1997,"# generated using pymatgen data_CrWN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57895355 _cell_length_b 5.57895355 _cell_length_c 5.57895352 _cell_angle_alpha 29.67089330 _cell_angle_beta 29.67089330 _cell_angle_gamma 29.67089934 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrWN2 _chemical_formula_sum 'Cr1 W1 N2' _cell_volume 37.67169338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.83209400 0.83209400 0.83209400 1 W W1 1 0.99838800 0.99838800 0.99838800 1 N N2 1 0.41695100 0.41695100 0.41695100 1 N N3 1 0.24736800 0.24736800 0.24736800 1 " 15227,mp-15227,False,0.0,-1.1607465353124997,1997,"# generated using pymatgen data_NdPd3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76878100 _cell_length_b 6.76878100 _cell_length_c 6.76878100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdPd3S4 _chemical_formula_sum 'Nd2 Pd6 S8' _cell_volume 310.12115226 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.50000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.75000000 0.00000000 0.50000000 1 Pd Pd3 1 0.50000000 0.75000000 0.00000000 1 Pd Pd4 1 0.00000000 0.50000000 0.75000000 1 Pd Pd5 1 0.00000000 0.50000000 0.25000000 1 Pd Pd6 1 0.25000000 0.00000000 0.50000000 1 Pd Pd7 1 0.50000000 0.25000000 0.00000000 1 S S8 1 0.75000000 0.25000000 0.25000000 1 S S9 1 0.25000000 0.25000000 0.75000000 1 S S10 1 0.25000000 0.75000000 0.25000000 1 S S11 1 0.75000000 0.75000000 0.75000000 1 S S12 1 0.25000000 0.75000000 0.75000000 1 S S13 1 0.75000000 0.75000000 0.25000000 1 S S14 1 0.25000000 0.25000000 0.25000000 1 S S15 1 0.75000000 0.25000000 0.75000000 1 " 551219,mp-551219,False,0.07522642520833234,-1.7432223197238192,1997,"# generated using pymatgen data_Sr2MnCu2(SO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81867550 _cell_length_b 5.81866287 _cell_length_c 9.25203861 _cell_angle_alpha 90.00200348 _cell_angle_beta 71.67606279 _cell_angle_gamma 90.00111477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnCu2(SO)2 _chemical_formula_sum 'Sr4 Mn2 Cu4 S4 O4' _cell_volume 297.36209212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.40705100 0.00001900 0.18590100 1 Sr Sr1 1 0.90704800 0.50001700 0.18590800 1 Sr Sr2 1 0.09295500 0.49999900 0.81408500 1 Sr Sr3 1 0.59295300 0.99999900 0.81409200 1 Mn Mn4 1 0.49993700 0.50005900 0.00009500 1 Mn Mn5 1 0.99996400 0.00005800 0.00007500 1 Cu Cu6 1 0.49996700 0.25001000 0.50001500 1 Cu Cu7 1 0.99996700 0.75000800 0.50001500 1 Cu Cu8 1 0.00002800 0.24999500 0.49997700 1 Cu Cu9 1 0.50002800 0.74999400 0.49997700 1 S S10 1 0.17462800 0.99998000 0.65081300 1 S S11 1 0.67462700 0.49998500 0.65081200 1 S S12 1 0.32539900 0.50000000 0.34913300 1 S S13 1 0.82539900 0.99999500 0.34913200 1 O O14 1 0.25007300 0.74997200 0.99999300 1 O O15 1 0.75010300 0.24994400 0.99999200 1 O O16 1 0.74995000 0.74999600 0.99999300 1 O O17 1 0.24992100 0.24997000 0.99999300 1 " 4808,mp-4808,False,0.0,-0.6220615288888892,1997,"# generated using pymatgen data_NdAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82274329 _cell_length_b 4.82274329 _cell_length_c 7.67600500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999026 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdAgSn _chemical_formula_sum 'Nd2 Ag2 Sn2' _cell_volume 154.61592187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.76119600 1 Nd Nd1 1 0.00000000 0.00000000 0.26119600 1 Ag Ag2 1 0.66666700 0.33333300 0.95803600 1 Ag Ag3 1 0.33333300 0.66666700 0.45803600 1 Sn Sn4 1 0.33333300 0.66666700 0.04076800 1 Sn Sn5 1 0.66666700 0.33333300 0.54076800 1 " 19825,mp-19825,False,0.0,-0.4815087509999998,1997,"# generated using pymatgen data_Pu2InPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70944200 _cell_length_b 7.70944200 _cell_length_c 3.69734300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2InPd2 _chemical_formula_sum 'Pu4 In2 Pd4' _cell_volume 219.75341491 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.32996700 0.82996700 0.50000000 1 Pu Pu1 1 0.82996700 0.67003300 0.50000000 1 Pu Pu2 1 0.17003300 0.32996700 0.50000000 1 Pu Pu3 1 0.67003300 0.17003300 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Pd Pd6 1 0.36801800 0.13198200 0.00000000 1 Pd Pd7 1 0.86801800 0.36801800 0.00000000 1 Pd Pd8 1 0.13198200 0.63198200 0.00000000 1 Pd Pd9 1 0.63198200 0.86801800 0.00000000 1 " 19826,mp-19826,False,0.19000218180555706,-1.8722289915660921,1997,"# generated using pymatgen data_NdMnPO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10455600 _cell_length_b 4.10455600 _cell_length_c 8.90883700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMnPO _chemical_formula_sum 'Nd2 Mn2 P2 O2' _cell_volume 150.09056192 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.75000000 0.75000000 0.87024200 1 Nd Nd1 1 0.25000100 0.25000100 0.12975800 1 Mn Mn2 1 0.25000100 0.75000000 0.50000000 1 Mn Mn3 1 0.75000000 0.25000100 0.50000000 1 P P4 1 0.75000000 0.75000000 0.32677500 1 P P5 1 0.25000100 0.25000100 0.67322500 1 O O6 1 0.25000100 0.75000000 0.00000000 1 O O7 1 0.75000000 0.25000100 0.00000000 1 " 555699,mp-555699,False,0.0,-1.488393523125,1997,"# generated using pymatgen data_BaLa(BiS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.95890600 _cell_length_b 4.23187900 _cell_length_c 16.62162559 _cell_angle_alpha 87.28020478 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa(BiS3)2 _chemical_formula_sum 'Ba4 La4 Bi8 S24' _cell_volume 1051.03475975 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.28873400 0.74386000 0.67000600 1 Ba Ba1 1 0.78873400 0.25614000 0.82999400 1 Ba Ba2 1 0.71126600 0.25614000 0.32999400 1 Ba Ba3 1 0.21126600 0.74386000 0.17000600 1 La La4 1 0.12581700 0.70524000 0.90623600 1 La La5 1 0.62581700 0.29476000 0.59376400 1 La La6 1 0.37418300 0.70524000 0.40623600 1 La La7 1 0.87418300 0.29476000 0.09376400 1 Bi Bi8 1 0.47855900 0.24203700 0.20030200 1 Bi Bi9 1 0.52144100 0.75796300 0.79969800 1 Bi Bi10 1 0.12781900 0.26293000 0.47014400 1 Bi Bi11 1 0.02144100 0.24203700 0.70030200 1 Bi Bi12 1 0.97855900 0.75796300 0.29969800 1 Bi Bi13 1 0.37218100 0.26293000 0.97014400 1 Bi Bi14 1 0.87218100 0.73707000 0.52985600 1 Bi Bi15 1 0.62781900 0.73707000 0.02985600 1 S S16 1 0.96333800 0.68139500 0.79769200 1 S S17 1 0.70700400 0.76478200 0.48034900 1 S S18 1 0.20700400 0.23521800 0.01965100 1 S S19 1 0.08361500 0.70533500 0.58915700 1 S S20 1 0.98813300 0.15780900 0.94977900 1 S S21 1 0.91638500 0.29466500 0.41084300 1 S S22 1 0.82704800 0.77671000 0.21781900 1 S S23 1 0.48813300 0.84219100 0.55022100 1 S S24 1 0.67295200 0.77671000 0.71781900 1 S S25 1 0.01186700 0.84219100 0.05022100 1 S S26 1 0.17295200 0.22329000 0.78218100 1 S S27 1 0.58361500 0.29466500 0.91084300 1 S S28 1 0.41638500 0.70533500 0.08915700 1 S S29 1 0.51186700 0.15780900 0.44977900 1 S S30 1 0.16944700 0.75253000 0.36921800 1 S S31 1 0.03666200 0.31860500 0.20230800 1 S S32 1 0.29299600 0.23521800 0.51965100 1 S S33 1 0.46333800 0.31860500 0.70230800 1 S S34 1 0.33055300 0.75253000 0.86921800 1 S S35 1 0.79299600 0.76478200 0.98034900 1 S S36 1 0.66944700 0.24747000 0.13078200 1 S S37 1 0.32704800 0.22329000 0.28218100 1 S S38 1 0.83055300 0.24747000 0.63078200 1 S S39 1 0.53666200 0.68139500 0.29769200 1 " 17264,mp-17264,False,0.0,-2.456415827777778,1997,"# generated using pymatgen data_BaVAsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.35476600 _cell_length_b 5.90133800 _cell_length_c 9.03247719 _cell_angle_alpha 89.61568150 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaVAsO6 _chemical_formula_sum 'Ba4 V4 As4 O24' _cell_volume 551.93493317 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.69413900 0.36181300 0.58624200 1 Ba Ba1 1 0.19413900 0.63818700 0.91375800 1 Ba Ba2 1 0.30586100 0.63818700 0.41375800 1 Ba Ba3 1 0.80586100 0.36181300 0.08624200 1 V V4 1 0.09093300 0.14603700 0.58589300 1 V V5 1 0.59093300 0.85396300 0.91410700 1 V V6 1 0.90906700 0.85396300 0.41410700 1 V V7 1 0.40906700 0.14603700 0.08589300 1 As As8 1 0.11418500 0.15441300 0.21853900 1 As As9 1 0.61418500 0.84558700 0.28146100 1 As As10 1 0.88581500 0.84558700 0.78146100 1 As As11 1 0.38581500 0.15441300 0.71853900 1 O O12 1 0.07727400 0.38884000 0.11896600 1 O O13 1 0.57727400 0.61116000 0.38103400 1 O O14 1 0.92272600 0.61116000 0.88103400 1 O O15 1 0.42272600 0.38884000 0.61896600 1 O O16 1 0.27242900 0.97563700 0.64020800 1 O O17 1 0.77242900 0.02436300 0.85979200 1 O O18 1 0.72757100 0.02436300 0.35979200 1 O O19 1 0.22757100 0.97563700 0.14020800 1 O O20 1 0.03437300 0.98473600 0.76692200 1 O O21 1 0.53437300 0.01526400 0.73307800 1 O O22 1 0.96562700 0.01526400 0.23307800 1 O O23 1 0.46562700 0.98473600 0.26692200 1 O O24 1 0.36185400 0.38866200 0.16237900 1 O O25 1 0.86185400 0.61133800 0.33762100 1 O O26 1 0.63814600 0.61133800 0.83762100 1 O O27 1 0.13814600 0.38866200 0.66237900 1 O O28 1 0.56611800 0.18098400 0.02491900 1 O O29 1 0.06611800 0.81901600 0.47508100 1 O O30 1 0.43388200 0.81901600 0.97508100 1 O O31 1 0.93388200 0.18098400 0.52491900 1 O O32 1 0.32657600 0.22320600 0.89370500 1 O O33 1 0.82657600 0.77679400 0.60629500 1 O O34 1 0.67342400 0.77679400 0.10629500 1 O O35 1 0.17342400 0.22320600 0.39370500 1 " 556157,mp-556157,False,0.005104366309524266,-1.8121288030952383,1997,"# generated using pymatgen data_LiTl3(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14308417 _cell_length_b 6.14308417 _cell_length_c 16.19244900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000185 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTl3(MoO4)2 _chemical_formula_sum 'Li2 Tl6 Mo4 O16' _cell_volume 529.19544026 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.39717100 1 Li Li1 1 0.33333300 0.66666700 0.89717100 1 Tl Tl2 1 0.66666700 0.33333300 0.59984800 1 Tl Tl3 1 0.33333300 0.66666700 0.09984800 1 Tl Tl4 1 0.00000000 0.00000000 0.00107400 1 Tl Tl5 1 0.00000000 0.00000000 0.25379800 1 Tl Tl6 1 0.00000000 0.00000000 0.75379800 1 Tl Tl7 1 0.00000000 0.00000000 0.50107400 1 Mo Mo8 1 0.33333300 0.66666700 0.39958700 1 Mo Mo9 1 0.33333300 0.66666700 0.67056600 1 Mo Mo10 1 0.66666700 0.33333300 0.17056600 1 Mo Mo11 1 0.66666700 0.33333300 0.89958700 1 O O12 1 0.98567900 0.49284000 0.93841700 1 O O13 1 0.82813700 0.17186300 0.13506100 1 O O14 1 0.33333300 0.66666700 0.77949200 1 O O15 1 0.17186300 0.82813700 0.63506100 1 O O16 1 0.50716000 0.01432100 0.93841700 1 O O17 1 0.65627400 0.82813700 0.63506100 1 O O18 1 0.82813700 0.65627400 0.13506100 1 O O19 1 0.34372600 0.17186300 0.13506100 1 O O20 1 0.17186300 0.34372600 0.63506100 1 O O21 1 0.66666700 0.33333300 0.27949200 1 O O22 1 0.49284000 0.50716000 0.43841700 1 O O23 1 0.49284000 0.98567900 0.43841700 1 O O24 1 0.01432100 0.50716000 0.43841700 1 O O25 1 0.33333300 0.66666700 0.28933100 1 O O26 1 0.66666700 0.33333300 0.78933100 1 O O27 1 0.50716000 0.49284000 0.93841700 1 " 15514,mp-15514,False,0.0,-0.8830414195797415,1997,"# generated using pymatgen data_NaSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.56580503 _cell_length_b 9.56580503 _cell_length_c 9.56580503 _cell_angle_alpha 114.88093765 _cell_angle_beta 114.88093765 _cell_angle_gamma 99.12169668 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSe2 _chemical_formula_sum 'Na8 Se16' _cell_volume 657.77355524 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.87500000 0.87228600 0.49728600 1 Na Na1 1 0.12771400 0.62500000 0.00271400 1 Na Na2 1 0.62228600 0.12500000 0.99728600 1 Na Na3 1 0.37500000 0.37771400 0.50271400 1 Na Na4 1 0.93964200 0.43964200 0.50000000 1 Na Na5 1 0.56035800 0.06035800 0.50000000 1 Na Na6 1 0.81035800 0.81035800 0.00000000 1 Na Na7 1 0.18964200 0.18964200 0.00000000 1 Se Se8 1 0.52532500 0.54333300 0.26050400 1 Se Se9 1 0.45666700 0.71717100 0.98199200 1 Se Se10 1 0.73517900 0.47467500 0.01800800 1 Se Se11 1 0.46717100 0.70666700 0.48199200 1 Se Se12 1 0.22467500 0.98517900 0.51800800 1 Se Se13 1 0.28282900 0.26482100 0.73949600 1 Se Se14 1 0.29333300 0.77532500 0.76050400 1 Se Se15 1 0.01482100 0.53282900 0.23949600 1 Se Se16 1 0.02475800 0.27203400 0.20939800 1 Se Se17 1 0.06263700 0.81536000 0.79060200 1 Se Se18 1 0.02203400 0.27475800 0.70939800 1 Se Se19 1 0.18464000 0.97524200 0.24727700 1 Se Se20 1 0.72796600 0.93736300 0.75272300 1 Se Se21 1 0.72524200 0.43464000 0.74727700 1 Se Se22 1 0.68736300 0.97796600 0.25272300 1 Se Se23 1 0.56536000 0.31263700 0.29060200 1 " 860792,mp-860792,False,0.013781005974023763,-0.33020768528409083,1997,"# generated using pymatgen data_H6C2SBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55247400 _cell_length_b 7.62442100 _cell_length_c 11.61265265 _cell_angle_alpha 86.61146835 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6C2SBr2 _chemical_formula_sum 'H24 C8 S4 Br8' _cell_volume 667.52508807 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.78305700 0.97848000 0.98355500 1 H H1 1 0.71694300 0.97848000 0.48355500 1 H H2 1 0.66496200 0.87573900 0.86988000 1 H H3 1 0.90193000 0.85715400 0.87941100 1 H H4 1 0.83503800 0.87573900 0.36988000 1 H H5 1 0.59807000 0.85715400 0.37941100 1 H H6 1 0.91695300 0.84076600 0.63930500 1 H H7 1 0.58304700 0.84076600 0.13930500 1 H H8 1 0.05032700 0.71329800 0.54539600 1 H H9 1 0.44967300 0.71329800 0.04539600 1 H H10 1 0.94581300 0.60733300 0.67029800 1 H H11 1 0.55418700 0.60733300 0.17029800 1 H H12 1 0.44581300 0.39266700 0.82970200 1 H H13 1 0.05418700 0.39266700 0.32970200 1 H H14 1 0.55032700 0.28670200 0.95460400 1 H H15 1 0.94967300 0.28670200 0.45460400 1 H H16 1 0.41695300 0.15923400 0.86069500 1 H H17 1 0.08304700 0.15923400 0.36069500 1 H H18 1 0.40193000 0.14284600 0.62058900 1 H H19 1 0.16496200 0.12426100 0.63012000 1 H H20 1 0.09807000 0.14284600 0.12058900 1 H H21 1 0.33503800 0.12426100 0.13012000 1 H H22 1 0.28305700 0.02152000 0.51644500 1 H H23 1 0.21694300 0.02152000 0.01644500 1 C C24 1 0.77892000 0.86574500 0.92877700 1 C C25 1 0.72108000 0.86574500 0.42877700 1 C C26 1 0.93390700 0.71254100 0.60224600 1 C C27 1 0.56609300 0.71254100 0.10224600 1 C C28 1 0.43390700 0.28745900 0.89775400 1 C C29 1 0.06609300 0.28745900 0.39775400 1 C C30 1 0.27892000 0.13425500 0.57122300 1 C C31 1 0.22108000 0.13425500 0.07122300 1 S S32 1 0.74250100 0.66470700 0.51721500 1 S S33 1 0.75749900 0.66470700 0.01721500 1 S S34 1 0.24250100 0.33529300 0.98278500 1 S S35 1 0.25749900 0.33529300 0.48278500 1 Br Br36 1 0.27899500 0.77619700 0.82057700 1 Br Br37 1 0.22100500 0.77619700 0.32057700 1 Br Br38 1 0.51433800 0.70785700 0.65847100 1 Br Br39 1 0.98566200 0.70785700 0.15847100 1 Br Br40 1 0.01433800 0.29214300 0.84152900 1 Br Br41 1 0.48566200 0.29214300 0.34152900 1 Br Br42 1 0.77899500 0.22380300 0.67942300 1 Br Br43 1 0.72100500 0.22380300 0.17942300 1 " 16980,mp-16980,False,0.0,-2.7596781312820506,1997,"# generated using pymatgen data_Rb2B4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73519100 _cell_length_b 10.03715110 _cell_length_c 10.77612072 _cell_angle_alpha 89.17702285 _cell_angle_beta 103.34339062 _cell_angle_gamma 101.29686787 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2B4O7 _chemical_formula_sum 'Rb8 B16 O28' _cell_volume 694.72620237 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.76813900 0.01207900 0.59227400 1 Rb Rb1 1 0.23186100 0.98792100 0.40772600 1 Rb Rb2 1 0.24236300 0.61932300 0.50557200 1 Rb Rb3 1 0.75763700 0.38067700 0.49442800 1 Rb Rb4 1 0.66819400 0.48288600 0.87653600 1 Rb Rb5 1 0.33180600 0.51711400 0.12346400 1 Rb Rb6 1 0.64891400 0.87815200 0.95303600 1 Rb Rb7 1 0.35108600 0.12184800 0.04696400 1 B B8 1 0.29701300 0.28764100 0.55024600 1 B B9 1 0.70298700 0.71235900 0.44975400 1 B B10 1 0.85133400 0.20867900 0.85184300 1 B B11 1 0.14866600 0.79132100 0.14815700 1 B B12 1 0.13121200 0.55836800 0.80066600 1 B B13 1 0.86878800 0.44163200 0.19933400 1 B B14 1 0.20732400 0.91328700 0.73703100 1 B B15 1 0.79267600 0.08671300 0.26296900 1 B B16 1 0.43678400 0.16244400 0.73913300 1 B B17 1 0.56321600 0.83755600 0.26086700 1 B B18 1 0.91131400 0.71011400 0.68058200 1 B B19 1 0.08868600 0.28988600 0.31941800 1 B B20 1 0.07455000 0.77085900 0.89926300 1 B B21 1 0.92545000 0.22914100 0.10073700 1 B B22 1 0.16514700 0.31045100 0.74866400 1 B B23 1 0.83485300 0.68954900 0.25133600 1 O O24 1 0.87560200 0.74452500 0.80299900 1 O O25 1 0.07463100 0.82089200 0.64448200 1 O O26 1 0.28295100 0.30259900 0.42030900 1 O O27 1 0.71704900 0.69740100 0.57969100 1 O O28 1 0.01184600 0.42255400 0.31008200 1 O O29 1 0.92536900 0.17910800 0.35551800 1 O O30 1 0.66690100 0.98149700 0.30772700 1 O O31 1 0.33309900 0.01850300 0.69227300 1 O O32 1 0.36016200 0.84286100 0.17239600 1 O O33 1 0.63983800 0.15713900 0.82760400 1 O O34 1 0.68292100 0.77019400 0.19507900 1 O O35 1 0.31707900 0.22980600 0.80492100 1 O O36 1 0.77578000 0.55317600 0.18201800 1 O O37 1 0.22422000 0.44682400 0.81798200 1 O O38 1 0.53820200 0.76801700 0.38282000 1 O O39 1 0.46179800 0.23198300 0.61718000 1 O O40 1 0.84022300 0.66959200 0.39086000 1 O O41 1 0.15977700 0.33040800 0.60914000 1 O O42 1 0.05507300 0.75310500 0.24817400 1 O O43 1 0.94492700 0.24689500 0.75182600 1 O O44 1 0.18710000 0.65402200 0.90016600 1 O O45 1 0.81290000 0.34597800 0.09983400 1 O O46 1 0.21136400 0.89680800 0.86484100 1 O O47 1 0.78863600 0.10319200 0.13515900 1 O O48 1 0.96990900 0.21573900 0.97531300 1 O O49 1 0.03009100 0.78426100 0.02468700 1 O O50 1 0.98815400 0.57744600 0.68991800 1 O O51 1 0.12439800 0.25547500 0.19700100 1 " 655448,mp-655448,False,0.0,-0.7811971307142856,1997,"# generated using pymatgen data_Dy3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73283654 _cell_length_b 5.73283654 _cell_length_c 14.34947300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 138.52187898 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3Ge4 _chemical_formula_sum 'Dy6 Ge8' _cell_volume 312.35763170 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.83828300 0.16171700 0.59661700 1 Dy Dy1 1 0.16171700 0.83828300 0.40338300 1 Dy Dy2 1 0.83828300 0.16171700 0.90338300 1 Dy Dy3 1 0.16171700 0.83828300 0.09661700 1 Dy Dy4 1 0.55553400 0.44446600 0.75000000 1 Dy Dy5 1 0.44446600 0.55553400 0.25000000 1 Ge Ge6 1 0.28449600 0.71550400 0.75000000 1 Ge Ge7 1 0.71550400 0.28449600 0.25000000 1 Ge Ge8 1 0.12932800 0.87067200 0.60940300 1 Ge Ge9 1 0.50000000 0.50000000 0.50000000 1 Ge Ge10 1 0.12932800 0.87067200 0.89059700 1 Ge Ge11 1 0.87067200 0.12932800 0.39059700 1 Ge Ge12 1 0.50000000 0.50000000 0.00000000 1 Ge Ge13 1 0.87067200 0.12932800 0.10940300 1 " 976587,mp-976587,False,0.007076618181820038,-0.7062347992310614,1997,"# generated using pymatgen data_KP2AuS7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32102440 _cell_length_b 6.32102440 _cell_length_c 15.26320450 _cell_angle_alpha 89.92448212 _cell_angle_beta 89.92448212 _cell_angle_gamma 100.60864614 _symmetry_Int_Tables_number 1 _chemical_formula_structural KP2AuS7 _chemical_formula_sum 'K2 P4 Au2 S14' _cell_volume 599.42163829 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75736000 0.24264000 0.25000000 1 K K1 1 0.24264000 0.75736000 0.75000000 1 P P2 1 0.35120700 0.67910500 0.13983400 1 P P3 1 0.32089500 0.64879300 0.36016600 1 P P4 1 0.64879300 0.32089500 0.86016600 1 P P5 1 0.67910500 0.35120700 0.63983400 1 Au Au6 1 0.00000000 0.50000000 0.00000000 1 Au Au7 1 0.50000000 0.00000000 0.50000000 1 S S8 1 0.66397000 0.72529200 0.15645600 1 S S9 1 0.33603000 0.27470800 0.84354400 1 S S10 1 0.27470800 0.33603000 0.34354400 1 S S11 1 0.72529200 0.66397000 0.65645600 1 S S12 1 0.20046700 0.36417800 0.11256300 1 S S13 1 0.63582200 0.79953300 0.38743700 1 S S14 1 0.79953300 0.63582200 0.88743700 1 S S15 1 0.36417800 0.20046700 0.61256300 1 S S16 1 0.22998900 0.83140300 0.03570200 1 S S17 1 0.16859700 0.77001100 0.46429800 1 S S18 1 0.77001100 0.16859700 0.96429800 1 S S19 1 0.83140300 0.22998900 0.53570200 1 S S20 1 0.19716500 0.80283500 0.25000000 1 S S21 1 0.80283500 0.19716500 0.75000000 1 " 558736,mp-558736,False,0.5059712915374979,-0.49772923056249996,1997,"# generated using pymatgen data_H3CSN(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40655800 _cell_length_b 9.70130700 _cell_length_c 10.01845600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3CSN(ClO)2 _chemical_formula_sum 'H12 C4 S4 N4 Cl8 O8' _cell_volume 622.66693677 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.88527200 0.84382400 0.56055600 1 H H1 1 0.26913600 0.75000000 0.07591700 1 H H2 1 0.11472800 0.15617600 0.43944400 1 H H3 1 0.88527200 0.65617600 0.56055600 1 H H4 1 0.23086400 0.25000000 0.57591700 1 H H5 1 0.73086400 0.25000000 0.92408300 1 H H6 1 0.61472800 0.34382400 0.06055600 1 H H7 1 0.61472800 0.15617600 0.06055600 1 H H8 1 0.11472800 0.34382400 0.43944400 1 H H9 1 0.76913600 0.75000000 0.42408300 1 H H10 1 0.38527200 0.65617600 0.93944400 1 H H11 1 0.38527200 0.84382400 0.93944400 1 C C12 1 0.60693100 0.25000000 0.99981200 1 C C13 1 0.39306900 0.75000000 0.00018800 1 C C14 1 0.10693100 0.25000000 0.50018800 1 C C15 1 0.89306900 0.75000000 0.49981200 1 S S16 1 0.63045900 0.75000000 0.09181000 1 S S17 1 0.86954100 0.25000000 0.59181000 1 S S18 1 0.13045900 0.75000000 0.40819000 1 S S19 1 0.36954100 0.25000000 0.90819000 1 N N20 1 0.84149100 0.75000000 0.97501400 1 N N21 1 0.65850900 0.25000000 0.47501400 1 N N22 1 0.15850900 0.25000000 0.02498600 1 N N23 1 0.34149100 0.75000000 0.52498600 1 Cl Cl24 1 0.66721900 0.39755500 0.37452000 1 Cl Cl25 1 0.16721900 0.10244500 0.12548000 1 Cl Cl26 1 0.16721900 0.39755500 0.12548000 1 Cl Cl27 1 0.33278100 0.60244500 0.62548000 1 Cl Cl28 1 0.83278100 0.89755500 0.87452000 1 Cl Cl29 1 0.66721900 0.10244500 0.37452000 1 Cl Cl30 1 0.83278100 0.60244500 0.87452000 1 Cl Cl31 1 0.33278100 0.89755500 0.62548000 1 O O32 1 0.84329300 0.37895800 0.66126600 1 O O33 1 0.65670700 0.87895800 0.16126600 1 O O34 1 0.15670700 0.87895800 0.33873400 1 O O35 1 0.34329300 0.12104200 0.83873400 1 O O36 1 0.84329300 0.12104200 0.66126600 1 O O37 1 0.34329300 0.37895800 0.83873400 1 O O38 1 0.65670700 0.62104200 0.16126600 1 O O39 1 0.15670700 0.62104200 0.33873400 1 " 621964,mp-621964,False,0.0,-1.160510066504464,1997,"# generated using pymatgen data_K2RbBiSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.09221000 _cell_length_b 10.09221000 _cell_length_c 10.09221000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2RbBiSe3 _chemical_formula_sum 'K8 Rb4 Bi4 Se12' _cell_volume 1027.91886456 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.18073500 0.68073500 0.81926500 1 K K1 1 0.68073500 0.81926500 0.18073500 1 K K2 1 0.81926500 0.18073500 0.68073500 1 K K3 1 0.31926500 0.31926500 0.31926500 1 K K4 1 0.68648100 0.18648100 0.31351900 1 K K5 1 0.18648100 0.31351900 0.68648100 1 K K6 1 0.31351900 0.68648100 0.18648100 1 K K7 1 0.81351900 0.81351900 0.81351900 1 Rb Rb8 1 0.92823500 0.42823500 0.07176500 1 Rb Rb9 1 0.42823500 0.07176500 0.92823500 1 Rb Rb10 1 0.07176500 0.92823500 0.42823500 1 Rb Rb11 1 0.57176500 0.57176500 0.57176500 1 Bi Bi12 1 0.46810000 0.96810000 0.53190000 1 Bi Bi13 1 0.96810000 0.53190000 0.46810000 1 Bi Bi14 1 0.53190000 0.46810000 0.96810000 1 Bi Bi15 1 0.03190000 0.03190000 0.03190000 1 Se Se16 1 0.00276000 0.77683000 0.10575200 1 Se Se17 1 0.89424800 0.50276000 0.72317000 1 Se Se18 1 0.27683000 0.39424800 0.99724000 1 Se Se19 1 0.50276000 0.72317000 0.89424800 1 Se Se20 1 0.39424800 0.99724000 0.27683000 1 Se Se21 1 0.77683000 0.10575200 0.00276000 1 Se Se22 1 0.99724000 0.27683000 0.39424800 1 Se Se23 1 0.10575200 0.00276000 0.77683000 1 Se Se24 1 0.72317000 0.89424800 0.50276000 1 Se Se25 1 0.49724000 0.22317000 0.60575200 1 Se Se26 1 0.60575200 0.49724000 0.22317000 1 Se Se27 1 0.22317000 0.60575200 0.49724000 1 " 4311,mp-4311,False,0.0,-0.5816707088888892,1997,"# generated using pymatgen data_HoAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73319689 _cell_length_b 4.73319689 _cell_length_c 7.38769700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001238 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoAgSn _chemical_formula_sum 'Ho2 Ag2 Sn2' _cell_volume 143.33385868 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.72739000 1 Ho Ho1 1 0.00000000 0.00000000 0.22739000 1 Ag Ag2 1 0.66666700 0.33333300 0.54170200 1 Ag Ag3 1 0.33333300 0.66666700 0.04170200 1 Sn Sn4 1 0.33333300 0.66666700 0.44790800 1 Sn Sn5 1 0.66666700 0.33333300 0.94790800 1 " 4823,mp-4823,False,0.04379492799999962,0.03196383737931115,1997,"# generated using pymatgen data_Na2PdC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51209844 _cell_length_b 4.51209844 _cell_length_c 5.28300100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000645 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2PdC2 _chemical_formula_sum 'Na2 Pd1 C2' _cell_volume 93.14690484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66666700 0.33333300 0.72010100 1 Na Na1 1 0.33333300 0.66666700 0.27989900 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.62008000 1 C C4 1 0.00000000 0.00000000 0.37992000 1 " 556236,mp-556236,False,0.007557425454546518,-2.5353413746434157,1997,"# generated using pymatgen data_Na3Ce2C4O12F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11927731 _cell_length_b 5.11927731 _cell_length_c 22.92006800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999108 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Ce2C4O12F _chemical_formula_sum 'Na6 Ce4 C8 O24 F2' _cell_volume 520.19225773 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66666700 0.33333300 0.97720300 1 Na Na1 1 0.66666700 0.33333300 0.52279700 1 Na Na2 1 0.33333300 0.66666700 0.47720300 1 Na Na3 1 0.33333300 0.66666700 0.02279700 1 Na Na4 1 0.00000000 0.00000000 0.75000000 1 Na Na5 1 0.00000000 0.00000000 0.25000000 1 Ce Ce6 1 0.33333300 0.66666700 0.64537900 1 Ce Ce7 1 0.66666700 0.33333300 0.35462100 1 Ce Ce8 1 0.33333300 0.66666700 0.85462100 1 Ce Ce9 1 0.66666700 0.33333300 0.14537900 1 C C10 1 0.00000000 0.00000000 0.43671500 1 C C11 1 0.66666700 0.33333300 0.82316400 1 C C12 1 0.00000000 0.00000000 0.93671500 1 C C13 1 0.00000000 0.00000000 0.06328500 1 C C14 1 0.33333300 0.66666700 0.32316400 1 C C15 1 0.33333300 0.66666700 0.17683600 1 C C16 1 0.00000000 0.00000000 0.56328500 1 C C17 1 0.66666700 0.33333300 0.67683600 1 O O18 1 0.29305300 0.14652700 0.06242400 1 O O19 1 0.81253300 0.18746700 0.67547700 1 O O20 1 0.14652700 0.85347300 0.93757600 1 O O21 1 0.70694700 0.85347300 0.56242400 1 O O22 1 0.85347300 0.70694700 0.06242400 1 O O23 1 0.14652700 0.29305300 0.56242400 1 O O24 1 0.62506600 0.81253300 0.32452300 1 O O25 1 0.18746700 0.81253300 0.17547700 1 O O26 1 0.14652700 0.85347300 0.56242400 1 O O27 1 0.37493400 0.18746700 0.82452300 1 O O28 1 0.81253300 0.62506600 0.82452300 1 O O29 1 0.85347300 0.14652700 0.06242400 1 O O30 1 0.18746700 0.37493400 0.32452300 1 O O31 1 0.18746700 0.81253300 0.32452300 1 O O32 1 0.37493400 0.18746700 0.67547700 1 O O33 1 0.18746700 0.37493400 0.17547700 1 O O34 1 0.81253300 0.62506600 0.67547700 1 O O35 1 0.85347300 0.70694700 0.43757600 1 O O36 1 0.29305300 0.14652700 0.43757600 1 O O37 1 0.85347300 0.14652700 0.43757600 1 O O38 1 0.70694700 0.85347300 0.93757600 1 O O39 1 0.14652700 0.29305300 0.93757600 1 O O40 1 0.62506600 0.81253300 0.17547700 1 O O41 1 0.81253300 0.18746700 0.82452300 1 F F42 1 0.66666700 0.33333300 0.25000000 1 F F43 1 0.33333300 0.66666700 0.75000000 1 " 19478,mp-19478,False,0.0,-2.1268336359615385,1997,"# generated using pymatgen data_VAg2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.09545600 _cell_length_b 6.36037500 _cell_length_c 7.79557738 _cell_angle_alpha 80.34649474 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAg2(PO4)2 _chemical_formula_sum 'V4 Ag8 P8 O32' _cell_volume 688.99570968 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.92494100 0.23444200 0.22442600 1 V V1 1 0.42494100 0.26555800 0.77557400 1 V V2 1 0.57505900 0.73444200 0.22442600 1 V V3 1 0.07505900 0.76555800 0.77557400 1 Ag Ag4 1 0.28644900 0.84886500 0.04522800 1 Ag Ag5 1 0.78644900 0.65113500 0.95477200 1 Ag Ag6 1 0.71355100 0.15113500 0.95477200 1 Ag Ag7 1 0.21355100 0.34886500 0.04522800 1 Ag Ag8 1 0.64698900 0.07547400 0.53081800 1 Ag Ag9 1 0.14698900 0.42452600 0.46918200 1 Ag Ag10 1 0.35301100 0.92452600 0.46918200 1 Ag Ag11 1 0.85301100 0.57547400 0.53081800 1 P P12 1 0.02060300 0.24888900 0.82683400 1 P P13 1 0.52060300 0.25111100 0.17316600 1 P P14 1 0.47939700 0.74888900 0.82683400 1 P P15 1 0.97939700 0.75111100 0.17316600 1 P P16 1 0.37483300 0.46377200 0.36115000 1 P P17 1 0.87483300 0.03622800 0.63885000 1 P P18 1 0.62516700 0.53622800 0.63885000 1 P P19 1 0.12516700 0.96377200 0.36115000 1 O O20 1 0.22154800 0.04213900 0.28462700 1 O O21 1 0.72154800 0.45786100 0.71537300 1 O O22 1 0.77845200 0.95786100 0.71537300 1 O O23 1 0.27845200 0.54213900 0.28462700 1 O O24 1 0.08533800 0.81377800 0.22609300 1 O O25 1 0.58533800 0.68622200 0.77390700 1 O O26 1 0.91466200 0.18622200 0.77390700 1 O O27 1 0.41466200 0.31377800 0.22609300 1 O O28 1 0.95749100 0.53157000 0.28358100 1 O O29 1 0.45749100 0.96843000 0.71641900 1 O O30 1 0.04250900 0.46843000 0.71641900 1 O O31 1 0.54250900 0.03157000 0.28358100 1 O O32 1 0.01840000 0.25936400 0.02084200 1 O O33 1 0.51840000 0.24063600 0.97915800 1 O O34 1 0.98160000 0.74063600 0.97915800 1 O O35 1 0.48160000 0.75936400 0.02084200 1 O O36 1 0.91083500 0.91850900 0.22172300 1 O O37 1 0.41083500 0.58149100 0.77827700 1 O O38 1 0.08916500 0.08149100 0.77827700 1 O O39 1 0.58916500 0.41850900 0.22172300 1 O O40 1 0.44588400 0.64559100 0.36456800 1 O O41 1 0.94588400 0.85440900 0.63543200 1 O O42 1 0.55411600 0.35440900 0.63543200 1 O O43 1 0.05411600 0.14559100 0.36456800 1 O O44 1 0.63731500 0.68553100 0.46330700 1 O O45 1 0.13731500 0.81446900 0.53669300 1 O O46 1 0.36268500 0.31446900 0.53669300 1 O O47 1 0.86268500 0.18553100 0.46330700 1 O O48 1 0.67149000 0.81976500 0.10444400 1 O O49 1 0.17149000 0.68023500 0.89555600 1 O O50 1 0.32851000 0.18023500 0.89555600 1 O O51 1 0.82851000 0.31976500 0.10444400 1 " 17953,mp-17953,False,0.0,-3.101515286111111,1997,"# generated using pymatgen data_MgNb2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09533400 _cell_length_b 5.82050000 _cell_length_c 14.40727800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgNb2O6 _chemical_formula_sum 'Mg4 Nb8 O24' _cell_volume 427.28228477 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.75000000 0.83459400 0.00000000 1 Mg Mg1 1 0.25000000 0.66540600 0.50000000 1 Mg Mg2 1 0.25000000 0.16540600 0.00000000 1 Mg Mg3 1 0.75000000 0.33459400 0.50000000 1 Nb Nb4 1 0.75314600 0.81664200 0.65981300 1 Nb Nb5 1 0.25314600 0.68335800 0.84018700 1 Nb Nb6 1 0.74685400 0.81664200 0.34018700 1 Nb Nb7 1 0.24685400 0.68335800 0.15981300 1 Nb Nb8 1 0.75314600 0.31664200 0.84018700 1 Nb Nb9 1 0.25314600 0.18335800 0.65981300 1 Nb Nb10 1 0.74685400 0.31664200 0.15981300 1 Nb Nb11 1 0.24685400 0.18335800 0.34018700 1 O O12 1 0.41824000 0.37404500 0.24451900 1 O O13 1 0.91824000 0.12595500 0.25548100 1 O O14 1 0.08176000 0.37404500 0.75548100 1 O O15 1 0.58176000 0.12595500 0.74451900 1 O O16 1 0.58176000 0.62595500 0.75548100 1 O O17 1 0.08176000 0.87404500 0.74451900 1 O O18 1 0.91824000 0.62595500 0.24451900 1 O O19 1 0.41824000 0.87404500 0.25548100 1 O O20 1 0.09047400 0.38398500 0.42128400 1 O O21 1 0.59047400 0.11601500 0.07871600 1 O O22 1 0.40952600 0.38398500 0.57871600 1 O O23 1 0.90952600 0.11601500 0.92128400 1 O O24 1 0.57129300 0.60593900 0.09591700 1 O O25 1 0.07129300 0.89406100 0.40408300 1 O O26 1 0.92870700 0.60593900 0.90408300 1 O O27 1 0.42870700 0.89406100 0.59591700 1 O O28 1 0.42870700 0.39406100 0.90408300 1 O O29 1 0.92870700 0.10593900 0.59591700 1 O O30 1 0.07129300 0.39406100 0.09591700 1 O O31 1 0.57129300 0.10593900 0.40408300 1 O O32 1 0.09047400 0.88398500 0.07871600 1 O O33 1 0.59047400 0.61601500 0.42128400 1 O O34 1 0.40952600 0.88398500 0.92128400 1 O O35 1 0.90952600 0.61601500 0.57871600 1 " 1189564,mp-1189564,False,0.03198183833333346,-0.9836657361314662,1997,"# generated using pymatgen data_NaNb(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.61664872 _cell_length_b 9.61664872 _cell_length_c 7.49889000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.60989240 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNb(CuS2)2 _chemical_formula_sum 'Na2 Nb2 Cu4 S8' _cell_volume 381.65668827 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.18829400 0.82621000 0.75000000 1 Na Na1 1 0.82621000 0.18829400 0.25000000 1 Nb Nb2 1 0.64006000 0.86378900 0.75000000 1 Nb Nb3 1 0.86378900 0.64006000 0.25000000 1 Cu Cu4 1 0.14647200 0.35807800 0.75000000 1 Cu Cu5 1 0.35807800 0.14647200 0.25000000 1 Cu Cu6 1 0.72937300 0.72937300 0.00000000 1 Cu Cu7 1 0.72937300 0.72937300 0.50000000 1 S S8 1 0.98038900 0.99235200 0.75000000 1 S S9 1 0.99235200 0.98038900 0.25000000 1 S S10 1 0.39936600 0.61333100 0.00012800 1 S S11 1 0.61333100 0.39936600 0.99987200 1 S S12 1 0.39936600 0.61333100 0.49987200 1 S S13 1 0.61333100 0.39936600 0.50012800 1 S S14 1 0.79815000 0.21826500 0.75000000 1 S S15 1 0.21826500 0.79815000 0.25000000 1 " 1193720,mp-1193720,False,0.17236632480769387,-1.4963883494711538,1997,"# generated using pymatgen data_Pb4SO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13721000 _cell_length_b 7.95704592 _cell_length_c 10.46130158 _cell_angle_alpha 73.84577265 _cell_angle_beta 79.53585771 _cell_angle_gamma 87.22616826 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb4SO8 _chemical_formula_sum 'Pb8 S2 O16' _cell_volume 482.53474403 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.77166500 0.39017600 0.96143300 1 Pb Pb1 1 0.22833500 0.60982400 0.03856700 1 Pb Pb2 1 0.75467700 0.87337000 0.02818300 1 Pb Pb3 1 0.24532300 0.12663000 0.97181700 1 Pb Pb4 1 0.22166500 0.48408300 0.67041500 1 Pb Pb5 1 0.77833500 0.51591700 0.32958500 1 Pb Pb6 1 0.16874300 0.01969600 0.67199600 1 Pb Pb7 1 0.83125700 0.98030400 0.32800400 1 S S8 1 0.69779000 0.75778900 0.67271600 1 S S9 1 0.30221000 0.24221100 0.32728400 1 O O10 1 0.63503100 0.79469300 0.24807100 1 O O11 1 0.36496900 0.20530700 0.75192900 1 O O12 1 0.84606800 0.58167000 0.08411200 1 O O13 1 0.15393200 0.41833000 0.91588800 1 O O14 1 0.98295000 0.24545500 0.75260400 1 O O15 1 0.01705000 0.75454500 0.24739600 1 O O16 1 0.10497600 0.89166000 0.92118300 1 O O17 1 0.89502400 0.10834000 0.07881700 1 O O18 1 0.87265100 0.68349700 0.75887300 1 O O19 1 0.12734900 0.31650300 0.24112700 1 O O20 1 0.47524800 0.70415700 0.75823600 1 O O21 1 0.52475200 0.29584300 0.24176400 1 O O22 1 0.73034900 0.68601200 0.55338200 1 O O23 1 0.26965100 0.31398800 0.44661800 1 O O24 1 0.71944000 0.95193000 0.62872700 1 O O25 1 0.28056000 0.04807000 0.37127300 1 " 669317,mp-669317,False,0.005094951111111357,-1.4656872804214562,1997,"# generated using pymatgen data_Cs3CdI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.33017500 _cell_length_b 12.10000600 _cell_length_c 15.32671800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3CdI5 _chemical_formula_sum 'Cs12 Cd4 I20' _cell_volume 1915.76586727 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.57882900 0.98150500 0.32919100 1 Cs Cs1 1 0.92117100 0.48150500 0.82919100 1 Cs Cs2 1 0.57903700 0.75000000 0.05024300 1 Cs Cs3 1 0.92117100 0.01849500 0.82919100 1 Cs Cs4 1 0.42117100 0.01849500 0.67080900 1 Cs Cs5 1 0.07882900 0.98150500 0.17080900 1 Cs Cs6 1 0.07903700 0.75000000 0.44975700 1 Cs Cs7 1 0.57882900 0.51849500 0.32919100 1 Cs Cs8 1 0.07882900 0.51849500 0.17080900 1 Cs Cs9 1 0.42096300 0.25000000 0.94975700 1 Cs Cs10 1 0.92096300 0.25000000 0.55024300 1 Cs Cs11 1 0.42117100 0.48150500 0.67080900 1 Cd Cd12 1 0.68927100 0.75000000 0.60907900 1 Cd Cd13 1 0.18927100 0.75000000 0.89092100 1 Cd Cd14 1 0.31072900 0.25000000 0.39092100 1 Cd Cd15 1 0.81072900 0.25000000 0.10907900 1 I I16 1 0.95669600 0.75000000 0.99125700 1 I I17 1 0.04330400 0.25000000 0.00874300 1 I I18 1 0.45669600 0.75000000 0.50874300 1 I I19 1 0.63001300 0.75000000 0.78855800 1 I I20 1 0.54330400 0.25000000 0.49125700 1 I I21 1 0.67539100 0.25000000 0.76430700 1 I I22 1 0.13001300 0.75000000 0.71144200 1 I I23 1 0.82460900 0.75000000 0.26430700 1 I I24 1 0.31339700 0.55164700 0.93774400 1 I I25 1 0.17539100 0.25000000 0.73569300 1 I I26 1 0.81339700 0.94835300 0.56225600 1 I I27 1 0.81339700 0.55164700 0.56225600 1 I I28 1 0.31339700 0.94835300 0.93774400 1 I I29 1 0.32460900 0.75000000 0.23569300 1 I I30 1 0.68660300 0.44835300 0.06225600 1 I I31 1 0.18660300 0.05164700 0.43774400 1 I I32 1 0.18660300 0.44835300 0.43774400 1 I I33 1 0.86998700 0.25000000 0.28855800 1 I I34 1 0.36998700 0.25000000 0.21144200 1 I I35 1 0.68660300 0.05164700 0.06225600 1 " 622591,mp-622591,False,0.02327854937500007,-3.8080391999999996,1997,"# generated using pymatgen data_BaTbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52283700 _cell_length_b 8.80757484 _cell_length_c 8.94320076 _cell_angle_alpha 102.21319684 _cell_angle_beta 96.58808808 _cell_angle_gamma 113.45840052 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbF6 _chemical_formula_sum 'Ba4 Tb4 F24' _cell_volume 518.03593495 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.28802900 0.76582200 0.54269700 1 Ba Ba1 1 0.29871300 0.31591900 0.76743900 1 Ba Ba2 1 0.71197100 0.23417800 0.45730300 1 Ba Ba3 1 0.70128700 0.68408100 0.23256100 1 Tb Tb4 1 0.77026600 0.21794200 0.93813800 1 Tb Tb5 1 0.17443500 0.26204200 0.27592800 1 Tb Tb6 1 0.22973400 0.78205800 0.06186200 1 Tb Tb7 1 0.82556500 0.73795800 0.72407200 1 F F8 1 0.09013300 0.96511600 0.69385300 1 F F9 1 0.40214000 0.62760200 0.99573400 1 F F10 1 0.90986700 0.03488400 0.30614700 1 F F11 1 0.23991400 0.04646900 0.14130400 1 F F12 1 0.76008600 0.95353100 0.85869600 1 F F13 1 0.08964700 0.75621400 0.26926600 1 F F14 1 0.87873000 0.61042300 0.49717900 1 F F15 1 0.12929000 0.72081000 0.79611100 1 F F16 1 0.48909700 0.62852200 0.70145000 1 F F17 1 0.31362300 0.17840600 0.46756200 1 F F18 1 0.09568000 0.24025800 0.01460500 1 F F19 1 0.30704300 0.54773500 0.28962000 1 F F20 1 0.69295700 0.45226500 0.71038000 1 F F21 1 0.59786000 0.37239800 0.00426600 1 F F22 1 0.87071000 0.27919000 0.20388900 1 F F23 1 0.51919900 0.10212100 0.71804100 1 F F24 1 0.50000000 0.00000000 0.00000000 1 F F25 1 0.90432000 0.75974200 0.98539500 1 F F26 1 0.91035300 0.24378600 0.73073400 1 F F27 1 0.48080100 0.89787900 0.28195900 1 F F28 1 0.51090300 0.37147800 0.29855000 1 F F29 1 0.00000000 0.50000000 0.00000000 1 F F30 1 0.12127000 0.38957700 0.50282100 1 F F31 1 0.68637700 0.82159400 0.53243800 1 " 19823,mp-19823,False,0.05323887371408009,-1.8631385732327592,1997,"# generated using pymatgen data_NdMnAsO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15859100 _cell_length_b 4.15859100 _cell_length_c 9.15914600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMnAsO _chemical_formula_sum 'Nd2 Mn2 As2 O2' _cell_volume 158.39716363 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.75000100 0.75000100 0.87617600 1 Nd Nd1 1 0.25000000 0.25000000 0.12382400 1 Mn Mn2 1 0.25000000 0.75000100 0.50000100 1 Mn Mn3 1 0.75000100 0.25000000 0.50000100 1 As As4 1 0.75000100 0.75000100 0.31858800 1 As As5 1 0.25000000 0.25000000 0.68141200 1 O O6 1 0.25000000 0.75000100 0.00000000 1 O O7 1 0.75000100 0.25000000 0.00000000 1 " 558160,mp-558160,False,0.0,-3.097950586339799,1997,"# generated using pymatgen data_NaYCO3F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37191400 _cell_length_b 7.08344300 _cell_length_c 9.30130100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYCO3F2 _chemical_formula_sum 'Na4 Y4 C4 O12 F8' _cell_volume 419.81505422 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.17129400 0.25000000 0.21780400 1 Na Na1 1 0.67129400 0.25000000 0.28219600 1 Na Na2 1 0.82870600 0.75000000 0.78219600 1 Na Na3 1 0.32870600 0.75000000 0.71780400 1 Y Y4 1 0.51253500 0.25000000 0.92222700 1 Y Y5 1 0.98746500 0.75000000 0.42222700 1 Y Y6 1 0.48746500 0.75000000 0.07777300 1 Y Y7 1 0.01253500 0.25000000 0.57777300 1 C C8 1 0.54007800 0.75000000 0.44026900 1 C C9 1 0.45992200 0.25000000 0.55973100 1 C C10 1 0.95992200 0.25000000 0.94026900 1 C C11 1 0.04007800 0.75000000 0.05973100 1 O O12 1 0.84110900 0.75000000 0.04387200 1 O O13 1 0.83579200 0.25000000 0.05075800 1 O O14 1 0.13060800 0.75000000 0.18640100 1 O O15 1 0.86939200 0.25000000 0.81359900 1 O O16 1 0.33579200 0.25000000 0.44924200 1 O O17 1 0.15889100 0.25000000 0.95612800 1 O O18 1 0.66420800 0.75000000 0.55075800 1 O O19 1 0.65889100 0.25000000 0.54387200 1 O O20 1 0.36939200 0.25000000 0.68640100 1 O O21 1 0.34110900 0.75000000 0.45612800 1 O O22 1 0.63060800 0.75000000 0.31359900 1 O O23 1 0.16420800 0.75000000 0.94924200 1 F F24 1 0.04205300 0.94036900 0.63004600 1 F F25 1 0.54205300 0.94036900 0.86995400 1 F F26 1 0.45794700 0.05963100 0.13004600 1 F F27 1 0.95794700 0.05963100 0.36995400 1 F F28 1 0.04205300 0.55963100 0.63004600 1 F F29 1 0.95794700 0.44036900 0.36995400 1 F F30 1 0.45794700 0.44036900 0.13004600 1 F F31 1 0.54205300 0.55963100 0.86995400 1 " 15236,mp-15236,False,0.0,-0.6863518204062494,1997,"# generated using pymatgen data_CrSbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84649200 _cell_length_b 9.39370700 _cell_length_c 13.46076300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSbSe3 _chemical_formula_sum 'Cr4 Sb4 Se12' _cell_volume 486.37531074 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.75000000 0.15689500 0.45761100 1 Cr Cr1 1 0.25000000 0.84310500 0.54238900 1 Cr Cr2 1 0.75000000 0.65689500 0.04238900 1 Cr Cr3 1 0.25000000 0.34310500 0.95761100 1 Sb Sb4 1 0.25000000 0.47144500 0.34438900 1 Sb Sb5 1 0.75000000 0.52855500 0.65561100 1 Sb Sb6 1 0.25000000 0.97144500 0.15561100 1 Sb Sb7 1 0.75000000 0.02855500 0.84438900 1 Se Se8 1 0.75000000 0.17486000 0.01831000 1 Se Se9 1 0.25000000 0.82514000 0.98169000 1 Se Se10 1 0.75000000 0.67486000 0.48169000 1 Se Se11 1 0.25000000 0.32514000 0.51831000 1 Se Se12 1 0.25000000 0.21320500 0.79061400 1 Se Se13 1 0.75000000 0.78679500 0.20938600 1 Se Se14 1 0.25000000 0.71320500 0.70938600 1 Se Se15 1 0.75000000 0.28679500 0.29061400 1 Se Se16 1 0.75000000 0.49532200 0.89377200 1 Se Se17 1 0.25000000 0.50467800 0.10622800 1 Se Se18 1 0.75000000 0.99532200 0.60622800 1 Se Se19 1 0.25000000 0.00467800 0.39377200 1 " 15237,mp-15237,False,0.0,-0.3093406461111101,1997,"# generated using pymatgen data_Tb4C5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69536200 _cell_length_b 6.62881500 _cell_length_c 12.05188000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb4C5 _chemical_formula_sum 'Tb8 C10' _cell_volume 295.22129846 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.25572800 0.54205200 1 Tb Tb1 1 0.00000000 0.74427200 0.45794800 1 Tb Tb2 1 0.00000000 0.75572800 0.95794800 1 Tb Tb3 1 0.00000000 0.24427200 0.04205200 1 Tb Tb4 1 0.50000000 0.10602600 0.80331700 1 Tb Tb5 1 0.50000000 0.89397400 0.19668300 1 Tb Tb6 1 0.50000000 0.60602600 0.69668300 1 Tb Tb7 1 0.50000000 0.39397400 0.30331700 1 C C8 1 0.50000000 0.50000000 0.50000000 1 C C9 1 0.50000000 0.00000000 0.00000000 1 C C10 1 0.00000000 0.35924800 0.73523000 1 C C11 1 0.00000000 0.64075200 0.26477000 1 C C12 1 0.00000000 0.85924800 0.76477000 1 C C13 1 0.00000000 0.14075200 0.23523000 1 C C14 1 0.00000000 0.40180300 0.84318400 1 C C15 1 0.00000000 0.59819700 0.15681600 1 C C16 1 0.00000000 0.09819700 0.34318400 1 C C17 1 0.00000000 0.90180300 0.65681600 1 " 15238,mp-15238,False,0.0,-0.33765649499999817,1997,"# generated using pymatgen data_Ho4C5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64409700 _cell_length_b 6.54623700 _cell_length_c 11.91544800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho4C5 _chemical_formula_sum 'Ho8 C10' _cell_volume 284.24447303 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.25641200 0.54221400 1 Ho Ho1 1 0.00000000 0.74358800 0.45778600 1 Ho Ho2 1 0.00000000 0.75641200 0.95778600 1 Ho Ho3 1 0.00000000 0.24358800 0.04221400 1 Ho Ho4 1 0.50000000 0.10556700 0.80362300 1 Ho Ho5 1 0.50000000 0.89443300 0.19637700 1 Ho Ho6 1 0.50000000 0.60556700 0.69637700 1 Ho Ho7 1 0.50000000 0.39443300 0.30362300 1 C C8 1 0.50000000 0.50000000 0.50000000 1 C C9 1 0.50000000 0.00000000 0.00000000 1 C C10 1 0.00000000 0.35884000 0.73491200 1 C C11 1 0.00000000 0.64116000 0.26508800 1 C C12 1 0.00000000 0.85884000 0.76508800 1 C C13 1 0.00000000 0.14116000 0.23491200 1 C C14 1 0.00000000 0.40199100 0.84443400 1 C C15 1 0.00000000 0.59800900 0.15556600 1 C C16 1 0.00000000 0.09800900 0.34443400 1 C C17 1 0.00000000 0.90199100 0.65556600 1 " 15248,mp-15248,False,0.003599895000027331,-2.8771111523666675,1997,"# generated using pymatgen data_K3Nb3(BO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94319247 _cell_length_b 8.94319247 _cell_length_c 3.96600900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000344 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Nb3(BO6)2 _chemical_formula_sum 'K3 Nb3 B2 O12' _cell_volume 274.70683580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.40414500 0.00000000 0.50000000 1 K K1 1 0.59585500 0.59585500 0.50000000 1 K K2 1 0.00000000 0.40414500 0.50000000 1 Nb Nb3 1 0.75298700 0.00000000 0.00000000 1 Nb Nb4 1 0.24701300 0.24701300 0.00000000 1 Nb Nb5 1 0.00000000 0.75298700 0.00000000 1 B B6 1 0.66666700 0.33333300 0.00000000 1 B B7 1 0.33333300 0.66666700 0.00000000 1 O O8 1 0.18963300 0.68550900 0.00000000 1 O O9 1 0.68550900 0.18963300 0.00000000 1 O O10 1 0.81036700 0.49587600 0.00000000 1 O O11 1 0.50412400 0.31449100 0.00000000 1 O O12 1 0.31449100 0.50412400 0.00000000 1 O O13 1 0.49587600 0.81036700 0.00000000 1 O O14 1 0.73563600 0.00000000 0.50000000 1 O O15 1 0.26436400 0.26436400 0.50000000 1 O O16 1 0.00000000 0.73563600 0.50000000 1 O O17 1 0.17793300 0.00000000 0.00000000 1 O O18 1 0.82206700 0.82206700 0.00000000 1 O O19 1 0.00000000 0.17793300 0.00000000 1 " 623862,mp-623862,False,0.0,-1.5952126296969693,1997,"# generated using pymatgen data_Rb3Tm2Cu4Br13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.10350600 _cell_length_b 11.10350600 _cell_length_c 11.10350600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Tm2Cu4Br13 _chemical_formula_sum 'Rb6 Tm4 Cu8 Br26' _cell_volume 1368.92733215 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.50000000 0.00000000 1 Rb Rb1 1 0.00000000 0.00000000 0.50000000 1 Rb Rb2 1 0.00000000 0.50000000 0.50000000 1 Rb Rb3 1 0.50000000 0.00000000 0.50000000 1 Rb Rb4 1 0.50000000 0.50000000 0.00000000 1 Rb Rb5 1 0.50000000 0.00000000 0.00000000 1 Tm Tm6 1 0.25000000 0.75000000 0.25000000 1 Tm Tm7 1 0.75000000 0.25000000 0.25000000 1 Tm Tm8 1 0.25000000 0.25000000 0.75000000 1 Tm Tm9 1 0.75000000 0.75000000 0.75000000 1 Cu Cu10 1 0.12788000 0.12788000 0.12788000 1 Cu Cu11 1 0.37212000 0.62788000 0.62788000 1 Cu Cu12 1 0.87212000 0.12788000 0.87212000 1 Cu Cu13 1 0.62788000 0.37212000 0.62788000 1 Cu Cu14 1 0.12788000 0.87212000 0.87212000 1 Cu Cu15 1 0.37212000 0.37212000 0.37212000 1 Cu Cu16 1 0.62788000 0.62788000 0.37212000 1 Cu Cu17 1 0.87212000 0.87212000 0.12788000 1 Br Br18 1 0.22453200 0.73523900 0.49873000 1 Br Br19 1 0.99873000 0.27546800 0.23523900 1 Br Br20 1 0.50127000 0.22453200 0.26476100 1 Br Br21 1 0.23523900 0.99873000 0.27546800 1 Br Br22 1 0.23523900 0.00127000 0.72453200 1 Br Br23 1 0.76476100 0.99873000 0.72453200 1 Br Br24 1 0.00000000 0.00000000 0.00000000 1 Br Br25 1 0.00127000 0.27546800 0.76476100 1 Br Br26 1 0.49873000 0.22453200 0.73523900 1 Br Br27 1 0.99873000 0.72453200 0.76476100 1 Br Br28 1 0.26476100 0.50127000 0.22453200 1 Br Br29 1 0.50127000 0.77546800 0.73523900 1 Br Br30 1 0.49873000 0.77546800 0.26476100 1 Br Br31 1 0.76476100 0.00127000 0.27546800 1 Br Br32 1 0.77546800 0.73523900 0.50127000 1 Br Br33 1 0.00127000 0.72453200 0.23523900 1 Br Br34 1 0.72453200 0.76476100 0.99873000 1 Br Br35 1 0.26476100 0.49873000 0.77546800 1 Br Br36 1 0.27546800 0.76476100 0.00127000 1 Br Br37 1 0.22453200 0.26476100 0.50127000 1 Br Br38 1 0.50000000 0.50000000 0.50000000 1 Br Br39 1 0.73523900 0.50127000 0.77546800 1 Br Br40 1 0.73523900 0.49873000 0.22453200 1 Br Br41 1 0.77546800 0.26476100 0.49873000 1 Br Br42 1 0.72453200 0.23523900 0.00127000 1 Br Br43 1 0.27546800 0.23523900 0.99873000 1 " 1201278,mp-1201278,False,0.0017537487662346862,-0.9589759358106065,1997,"# generated using pymatgen data_K2P2PdS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21356500 _cell_length_b 10.26941400 _cell_length_c 15.94654800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2P2PdS6 _chemical_formula_sum 'K8 P8 Pd4 S24' _cell_volume 1181.30569114 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.08625400 0.18315600 1 K K1 1 0.25000000 0.41374600 0.68315600 1 K K2 1 0.75000000 0.91374600 0.81684400 1 K K3 1 0.75000000 0.58625400 0.31684400 1 K K4 1 0.25000000 0.56455800 0.11898700 1 K K5 1 0.25000000 0.93544200 0.61898700 1 K K6 1 0.75000000 0.43544200 0.88101300 1 K K7 1 0.75000000 0.06455800 0.38101300 1 P P8 1 0.75000000 0.71888300 0.05646100 1 P P9 1 0.75000000 0.78111700 0.55646100 1 P P10 1 0.25000000 0.28111700 0.94353900 1 P P11 1 0.25000000 0.21888300 0.44353900 1 P P12 1 0.25000000 0.14980900 0.83187200 1 P P13 1 0.25000000 0.35019100 0.33187200 1 P P14 1 0.75000000 0.85019100 0.16812800 1 P P15 1 0.75000000 0.64980900 0.66812800 1 Pd Pd16 1 0.50000000 0.00000000 0.00000000 1 Pd Pd17 1 0.00000000 0.50000000 0.50000000 1 Pd Pd18 1 0.00000000 0.00000000 0.00000000 1 Pd Pd19 1 0.50000000 0.50000000 0.50000000 1 S S20 1 0.51277100 0.76969600 0.99202800 1 S S21 1 0.98722900 0.73030400 0.49202800 1 S S22 1 0.01277100 0.23030400 0.00797200 1 S S23 1 0.48722900 0.26969600 0.50797200 1 S S24 1 0.48722900 0.23030400 0.00797200 1 S S25 1 0.01277100 0.26969600 0.50797200 1 S S26 1 0.98722900 0.76969600 0.99202800 1 S S27 1 0.51277100 0.73030400 0.49202800 1 S S28 1 0.48511100 0.16633000 0.76731600 1 S S29 1 0.01488900 0.33367000 0.26731600 1 S S30 1 0.98511100 0.83367000 0.23268400 1 S S31 1 0.51488900 0.66633000 0.73268400 1 S S32 1 0.51488900 0.83367000 0.23268400 1 S S33 1 0.98511100 0.66633000 0.73268400 1 S S34 1 0.01488900 0.16633000 0.76731600 1 S S35 1 0.48511100 0.33367000 0.26731600 1 S S36 1 0.25000000 0.97323000 0.90527600 1 S S37 1 0.25000000 0.52677000 0.40527600 1 S S38 1 0.75000000 0.02677000 0.09472400 1 S S39 1 0.75000000 0.47323000 0.59472400 1 S S40 1 0.75000000 0.53276900 0.09022700 1 S S41 1 0.75000000 0.96723100 0.59022700 1 S S42 1 0.25000000 0.46723100 0.90977300 1 S S43 1 0.25000000 0.03276900 0.40977300 1 " 15252,mp-15252,False,3.0290833332280442e-05,-0.5714839032291673,1997,"# generated using pymatgen data_Cu2GeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51108833 _cell_length_b 6.51108833 _cell_length_c 6.51528691 _cell_angle_alpha 80.60816766 _cell_angle_beta 80.60816766 _cell_angle_gamma 120.34992640 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2GeS3 _chemical_formula_sum 'Cu4 Ge2 S6' _cell_volume 225.16229361 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.19924000 0.03011800 0.14010600 1 Cu Cu1 1 0.86935100 0.37303200 0.14024800 1 Cu Cu2 1 0.03011800 0.19924000 0.64010600 1 Cu Cu3 1 0.37303200 0.86935100 0.64024800 1 Ge Ge4 1 0.54852300 0.72349800 0.12082900 1 Ge Ge5 1 0.72349800 0.54852300 0.62082900 1 S S6 1 0.74525500 0.24925800 0.51216100 1 S S7 1 0.24925800 0.74525500 0.01216100 1 S S8 1 0.08664000 0.91745100 0.51405500 1 S S9 1 0.91745100 0.08664000 0.01405500 1 S S10 1 0.57813000 0.41150400 0.00760200 1 S S11 1 0.41150400 0.57813000 0.50760200 1 " 17279,mp-17279,False,0.014851694375000335,-3.252327498958333,1997,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.65287494 _cell_length_b 11.65287494 _cell_length_c 7.74833981 _cell_angle_alpha 80.45049349 _cell_angle_beta 80.45049349 _cell_angle_gamma 71.69414292 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si16 O32' _cell_volume 977.75268240 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.95750600 0.36458400 0.22769100 1 Si Si1 1 0.63541600 0.04249400 0.77230900 1 Si Si2 1 0.04249400 0.63541600 0.77230900 1 Si Si3 1 0.36458400 0.95750600 0.22769100 1 Si Si4 1 0.86633300 0.63832800 0.12546200 1 Si Si5 1 0.36167200 0.13366700 0.87453800 1 Si Si6 1 0.13366700 0.36167200 0.87453800 1 Si Si7 1 0.63832800 0.86633300 0.12546200 1 Si Si8 1 0.87410200 0.10153500 0.80097400 1 Si Si9 1 0.89846500 0.12589800 0.19902600 1 Si Si10 1 0.12589800 0.89846500 0.19902600 1 Si Si11 1 0.10153500 0.87410200 0.80097400 1 Si Si12 1 0.03178700 0.26288800 0.59580400 1 Si Si13 1 0.73711200 0.96821300 0.40419600 1 Si Si14 1 0.96821300 0.73711200 0.40419600 1 Si Si15 1 0.26288800 0.03178700 0.59580400 1 O O16 1 0.04801700 0.33277100 0.75093100 1 O O17 1 0.66722900 0.95198300 0.24906900 1 O O18 1 0.95198300 0.66722900 0.24906900 1 O O19 1 0.33277100 0.04801700 0.75093100 1 O O20 1 0.73793300 0.11107200 0.76686600 1 O O21 1 0.88892800 0.26206700 0.23313400 1 O O22 1 0.26206700 0.88892800 0.23313400 1 O O23 1 0.11107200 0.73793300 0.76686600 1 O O24 1 0.92281300 0.65808400 0.91976900 1 O O25 1 0.34191600 0.07718700 0.08023100 1 O O26 1 0.07718700 0.34191600 0.08023100 1 O O27 1 0.65808400 0.92281300 0.91976900 1 O O28 1 0.86246500 0.49842600 0.18012800 1 O O29 1 0.50157400 0.13753500 0.81987200 1 O O30 1 0.13753500 0.50157400 0.81987200 1 O O31 1 0.49842600 0.86246500 0.18012800 1 O O32 1 0.15763000 0.15763000 0.54647600 1 O O33 1 0.84237000 0.84237000 0.45352400 1 O O34 1 0.12873900 0.87126100 0.00000000 1 O O35 1 0.87126100 0.12873900 0.00000000 1 O O36 1 0.35822600 0.99964600 0.42016300 1 O O37 1 0.00035400 0.64177400 0.57983700 1 O O38 1 0.64177400 0.00035400 0.57983700 1 O O39 1 0.99964600 0.35822600 0.42016300 1 O O40 1 0.20303100 0.92077300 0.66232400 1 O O41 1 0.07922700 0.79696900 0.33767600 1 O O42 1 0.79696900 0.07922700 0.33767600 1 O O43 1 0.92077300 0.20303100 0.66232400 1 O O44 1 0.96482900 0.96482900 0.77339100 1 O O45 1 0.03517100 0.03517100 0.22660900 1 O O46 1 0.72788600 0.72788600 0.15164200 1 O O47 1 0.27211400 0.27211400 0.84835800 1 " 623463,mp-623463,False,0.2623151915708801,-0.049826447461686345,1997,"# generated using pymatgen data_TbMn5Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11989100 _cell_length_b 12.19125900 _cell_length_c 13.98888100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMn5Ge3 _chemical_formula_sum 'Tb4 Mn20 Ge12' _cell_volume 702.61474505 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.75000000 0.41245000 0.29324700 1 Tb Tb1 1 0.25000000 0.58755000 0.70675300 1 Tb Tb2 1 0.25000000 0.91245000 0.20675300 1 Tb Tb3 1 0.75000000 0.08755000 0.79324700 1 Mn Mn4 1 0.75000000 0.96574800 0.56342500 1 Mn Mn5 1 0.75000000 0.11729600 0.31310300 1 Mn Mn6 1 0.25000000 0.29347900 0.68484100 1 Mn Mn7 1 0.75000000 0.38270400 0.81310300 1 Mn Mn8 1 0.25000000 0.41058700 0.49800700 1 Mn Mn9 1 0.25000000 0.61729600 0.18689700 1 Mn Mn10 1 0.75000000 0.79347900 0.81515900 1 Mn Mn11 1 0.25000000 0.20652100 0.18484100 1 Mn Mn12 1 0.25000000 0.08941300 0.99800700 1 Mn Mn13 1 0.75000000 0.53425200 0.06342500 1 Mn Mn14 1 0.25000000 0.88270400 0.68689700 1 Mn Mn15 1 0.75000000 0.29058700 0.01943400 1 Mn Mn16 1 0.75000000 0.70652100 0.31515900 1 Mn Mn17 1 0.25000000 0.79058700 0.48056600 1 Mn Mn18 1 0.75000000 0.91058700 0.00199300 1 Mn Mn19 1 0.75000000 0.20941300 0.51943400 1 Mn Mn20 1 0.25000000 0.46574800 0.93657500 1 Mn Mn21 1 0.75000000 0.58941300 0.50199300 1 Mn Mn22 1 0.25000000 0.70941300 0.98056600 1 Mn Mn23 1 0.25000000 0.03425200 0.43657500 1 Ge Ge24 1 0.75000000 0.41084500 0.61950200 1 Ge Ge25 1 0.25000000 0.58915500 0.38049800 1 Ge Ge26 1 0.25000000 0.91084500 0.88049800 1 Ge Ge27 1 0.75000000 0.90961800 0.37993700 1 Ge Ge28 1 0.25000000 0.09038200 0.62006300 1 Ge Ge29 1 0.25000000 0.24012200 0.37805300 1 Ge Ge30 1 0.75000000 0.59038200 0.87993700 1 Ge Ge31 1 0.75000000 0.74012200 0.12194700 1 Ge Ge32 1 0.75000000 0.75987800 0.62194700 1 Ge Ge33 1 0.75000000 0.08915500 0.11950200 1 Ge Ge34 1 0.25000000 0.40961800 0.12006300 1 Ge Ge35 1 0.25000000 0.25987800 0.87805300 1 " 1193652,mp-1193652,False,0.0,-0.9958539710714283,1997,"# generated using pymatgen data_Re(TeCl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.66836498 _cell_length_b 10.66836498 _cell_length_c 10.66836498 _cell_angle_alpha 116.65611296 _cell_angle_beta 116.65611296 _cell_angle_gamma 95.89644759 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re(TeCl2)2 _chemical_formula_sum 'Re4 Te8 Cl16' _cell_volume 896.82868912 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.69054600 0.52914600 0.07485600 1 Re Re1 1 0.45429000 0.61569000 0.92514400 1 Re Re2 1 0.47085400 0.54571000 0.16140000 1 Re Re3 1 0.38431000 0.30945400 0.83860000 1 Te Te4 1 0.66998500 0.78619000 0.24998800 1 Te Te5 1 0.53620200 0.41999700 0.75001200 1 Te Te6 1 0.21381000 0.46379800 0.88379500 1 Te Te7 1 0.58000300 0.33001500 0.11620500 1 Te Te8 1 0.89949000 0.40410000 0.05068400 1 Te Te9 1 0.35341500 0.84880600 0.94931600 1 Te Te10 1 0.59590000 0.64658500 0.49539100 1 Te Te11 1 0.15119400 0.10051000 0.50460900 1 Cl Cl12 1 0.92557600 0.60727900 0.34808600 1 Cl Cl13 1 0.25919300 0.57749000 0.65191400 1 Cl Cl14 1 0.39272100 0.74080700 0.31829800 1 Cl Cl15 1 0.42251000 0.07442400 0.68170200 1 Cl Cl16 1 0.89061300 0.67655300 0.07512300 1 Cl Cl17 1 0.60143000 0.81549100 0.92487700 1 Cl Cl18 1 0.32344700 0.39857000 0.21406100 1 Cl Cl19 1 0.18450900 0.10938700 0.78593900 1 Cl Cl20 1 0.82054200 0.26074500 0.75892800 1 Cl Cl21 1 0.50181700 0.06161500 0.24107200 1 Cl Cl22 1 0.73925500 0.49818300 0.55979800 1 Cl Cl23 1 0.93838500 0.17945800 0.44020200 1 Cl Cl24 1 0.85642100 0.18666300 0.06273200 1 Cl Cl25 1 0.12393100 0.79368900 0.93726800 1 Cl Cl26 1 0.81333700 0.87606900 0.66975800 1 Cl Cl27 1 0.20631100 0.14357900 0.33024200 1 " 623165,mp-623165,False,0.0,-1.3798736803503904,1997,"# generated using pymatgen data_Cs2Ce10Os2I17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.92960537 _cell_length_b 11.65109411 _cell_length_c 11.65109401 _cell_angle_alpha 107.56834719 _cell_angle_beta 93.61138139 _cell_angle_gamma 93.61138453 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ce10Os2I17 _chemical_formula_sum 'Cs2 Ce10 Os2 I17' _cell_volume 1277.72977953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.82573424 0.17426576 1 Cs Cs1 1 0.00000000 0.17426576 0.82573424 1 Ce Ce2 1 0.55696224 0.83086967 0.83086967 1 Ce Ce3 1 0.81974794 0.29297906 0.29297906 1 Ce Ce4 1 0.42774213 0.79068252 0.49371492 1 Ce Ce5 1 0.57225787 0.50628508 0.20931748 1 Ce Ce6 1 0.18025206 0.70702094 0.70702094 1 Ce Ce7 1 0.67965880 0.56316050 0.56316050 1 Ce Ce8 1 0.32034120 0.43683950 0.43683950 1 Ce Ce9 1 0.42774213 0.49371492 0.79068252 1 Ce Ce10 1 0.57225787 0.20931748 0.50628508 1 Ce Ce11 1 0.44303776 0.16913033 0.16913033 1 Os Os12 1 0.57053430 0.35887669 0.35887669 1 Os Os13 1 0.42946570 0.64112331 0.64112331 1 I I14 1 0.42010372 0.97048002 0.30992358 1 I I15 1 0.86207478 0.11412875 0.45062695 1 I I16 1 0.42010372 0.30992358 0.97048002 1 I I17 1 0.72581157 0.74733158 0.40038226 1 I I18 1 0.13059999 0.21106317 0.21106317 1 I I19 1 0.57989628 0.69007642 0.02951998 1 I I20 1 0.27418843 0.59961774 0.25266842 1 I I21 1 0.86207478 0.45062695 0.11412875 1 I I22 1 0.27418843 0.25266842 0.59961774 1 I I23 1 0.57989628 0.02951998 0.69007642 1 I I24 1 0.72581157 0.40038226 0.74733158 1 I I25 1 0.71877358 0.06208771 0.06208771 1 I I26 1 0.13792522 0.54937305 0.88587125 1 I I27 1 0.00000000 0.50000000 0.50000000 1 I I28 1 0.86940001 0.78893683 0.78893683 1 I I29 1 0.13792522 0.88587125 0.54937305 1 I I30 1 0.28122642 0.93791229 0.93791229 1 " 623135,mp-623135,False,0.004352092666663587,-1.207112992666667,1997,"# generated using pymatgen data_Bi3(TeCl5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27224000 _cell_length_b 11.10726987 _cell_length_c 15.52232995 _cell_angle_alpha 108.18704316 _cell_angle_beta 91.39709664 _cell_angle_gamma 106.87650261 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3(TeCl5)2 _chemical_formula_sum 'Bi6 Te4 Cl20' _cell_volume 1130.71905252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.40207100 0.98957200 0.82301800 1 Bi Bi1 1 0.61975600 0.69648400 0.97440700 1 Bi Bi2 1 0.38024400 0.30351600 0.02559300 1 Bi Bi3 1 0.59792900 0.01042800 0.17698200 1 Bi Bi4 1 0.90517400 0.47017300 0.25760700 1 Bi Bi5 1 0.09482600 0.52982700 0.74239300 1 Te Te6 1 0.04946800 0.84303300 0.50996100 1 Te Te7 1 0.95053200 0.15696700 0.49003900 1 Te Te8 1 0.23777900 0.11122800 0.57985200 1 Te Te9 1 0.76222100 0.88877200 0.42014800 1 Cl Cl10 1 0.92069600 0.63270200 0.90735200 1 Cl Cl11 1 0.26200400 0.43615000 0.60189500 1 Cl Cl12 1 0.73799600 0.56385000 0.39810500 1 Cl Cl13 1 0.34397500 0.77427000 0.09533500 1 Cl Cl14 1 0.84440200 0.89576700 0.19386900 1 Cl Cl15 1 0.34123700 0.45919800 0.90090000 1 Cl Cl16 1 0.50441200 0.71922300 0.81752400 1 Cl Cl17 1 0.91618800 0.26241900 0.29477500 1 Cl Cl18 1 0.23112000 0.61189100 0.34632200 1 Cl Cl19 1 0.49558800 0.28077700 0.18247600 1 Cl Cl20 1 0.65602500 0.22573000 0.90466500 1 Cl Cl21 1 0.65876300 0.54080200 0.09910000 1 Cl Cl22 1 0.76888000 0.38810900 0.65367800 1 Cl Cl23 1 0.08381200 0.73758100 0.70522500 1 Cl Cl24 1 0.26369500 0.02550400 0.99159600 1 Cl Cl25 1 0.49261700 0.00595100 0.34006900 1 Cl Cl26 1 0.15559800 0.10423300 0.80613100 1 Cl Cl27 1 0.73630500 0.97449600 0.00840400 1 Cl Cl28 1 0.50738300 0.99404900 0.65993100 1 Cl Cl29 1 0.07930400 0.36729800 0.09264800 1 " 653891,mp-653891,False,0.001742708112485225,-0.6341821020170461,1997,"# generated using pymatgen data_NbTe2(SeI3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.54993700 _cell_length_b 12.30994538 _cell_length_c 15.90818891 _cell_angle_alpha 98.11624576 _cell_angle_beta 95.68527462 _cell_angle_gamma 117.71363625 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTe2(SeI3)2 _chemical_formula_sum 'Nb4 Te8 Se8 I24' _cell_volume 1946.96080429 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.66419000 0.41588700 0.25022300 1 Nb Nb1 1 0.52942400 0.49155700 0.75049800 1 Nb Nb2 1 0.33581000 0.58411300 0.74977700 1 Nb Nb3 1 0.47057600 0.50844300 0.24950200 1 Te Te4 1 0.45517100 0.22548500 0.73927900 1 Te Te5 1 0.59380600 0.15240400 0.24797000 1 Te Te6 1 0.95095500 0.57572900 0.25394100 1 Te Te7 1 0.81798000 0.65159100 0.76219600 1 Te Te8 1 0.40619400 0.84759600 0.75203000 1 Te Te9 1 0.54482900 0.77451500 0.26072100 1 Te Te10 1 0.18202000 0.34840900 0.23780400 1 Te Te11 1 0.04904500 0.42427100 0.74605900 1 Se Se12 1 0.62530300 0.53466000 0.13359800 1 Se Se13 1 0.50839000 0.38875700 0.36550400 1 Se Se14 1 0.37469700 0.46534000 0.86640200 1 Se Se15 1 0.49161000 0.61124300 0.63449600 1 Se Se16 1 0.45327400 0.32991600 0.12671600 1 Se Se17 1 0.68055300 0.59324100 0.37318900 1 Se Se18 1 0.31944700 0.40675900 0.62681100 1 Se Se19 1 0.54672600 0.67008400 0.87328400 1 I I20 1 0.70635000 0.86781300 0.14014300 1 I I21 1 0.94345800 0.21853200 0.60518600 1 I I22 1 0.13991700 0.19926900 0.36051700 1 I I23 1 0.84168600 0.38076800 0.37967300 1 I I24 1 0.98316000 0.70413300 0.11828100 1 I I25 1 0.22307800 0.68791600 0.87863400 1 I I26 1 0.15831400 0.61923200 0.62032700 1 I I27 1 0.77692200 0.31208400 0.12136600 1 I I28 1 0.25803200 0.07697500 0.58989200 1 I I29 1 0.54256800 0.92402900 0.61681000 1 I I30 1 0.38152700 0.99683600 0.11100500 1 I I31 1 0.29365000 0.13218700 0.85985700 1 I I32 1 0.05654200 0.78146800 0.39481400 1 I I33 1 0.74196800 0.92302500 0.41010800 1 I I34 1 0.69754700 0.44422500 0.87866000 1 I I35 1 0.30245300 0.55577500 0.12134000 1 I I36 1 0.92627900 0.84718800 0.91272600 1 I I37 1 0.86008300 0.80073100 0.63948300 1 I I38 1 0.45743200 0.07597100 0.38319000 1 I I39 1 0.07372100 0.15281200 0.08727400 1 I I40 1 0.65039900 0.39577700 0.62289900 1 I I41 1 0.34960100 0.60422300 0.37710100 1 I I42 1 0.01684000 0.29586700 0.88171900 1 I I43 1 0.61847300 0.00316400 0.88899500 1 " 623088,mp-623088,False,0.009018476577382195,-3.4727558198333335,1997,"# generated using pymatgen data_KTbF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41633300 _cell_length_b 8.58148398 _cell_length_c 11.17768148 _cell_angle_alpha 79.05550266 _cell_angle_beta 75.67228650 _cell_angle_gamma 70.53431473 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTbF5 _chemical_formula_sum 'K6 Tb6 F30' _cell_volume 645.35287852 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.28195300 0.50159900 0.23648900 1 K K1 1 0.27725600 0.84844500 0.93431200 1 K K2 1 0.76550600 0.82218200 0.42646200 1 K K3 1 0.23449400 0.17781800 0.57353800 1 K K4 1 0.72274400 0.15155500 0.06568800 1 K K5 1 0.71804700 0.49840100 0.76351100 1 Tb Tb6 1 0.76077500 0.66588500 0.08543300 1 Tb Tb7 1 0.70516100 0.03689700 0.74208900 1 Tb Tb8 1 0.23922500 0.33411500 0.91456700 1 Tb Tb9 1 0.29483900 0.96310300 0.25791100 1 Tb Tb10 1 0.73108400 0.33334000 0.44100400 1 Tb Tb11 1 0.26891600 0.66666000 0.55899600 1 F F12 1 0.42554100 0.75128400 0.13677800 1 F F13 1 0.61786000 0.81586200 0.69195100 1 F F14 1 0.98166800 0.85279000 0.64494300 1 F F15 1 0.37207100 0.11123300 0.79470000 1 F F16 1 0.68529500 0.87164400 0.92759000 1 F F17 1 0.98298000 0.25664400 0.88032200 1 F F18 1 0.16262700 0.76366000 0.37383300 1 F F19 1 0.65937400 0.48722100 0.01405500 1 F F20 1 0.04052300 0.96365400 0.15463900 1 F F21 1 0.01702000 0.74335600 0.11967800 1 F F22 1 0.34062600 0.51277900 0.98594500 1 F F23 1 0.95947700 0.03634600 0.84536100 1 F F24 1 0.31470500 0.12835600 0.07241000 1 F F25 1 0.62644400 0.11434000 0.54946700 1 F F26 1 0.62792900 0.88876700 0.20530000 1 F F27 1 0.70751400 0.53434100 0.27835100 1 F F28 1 0.98041700 0.57871600 0.89861000 1 F F29 1 0.37355600 0.88566000 0.45053300 1 F F30 1 0.40012400 0.43579000 0.45872600 1 F F31 1 0.01958300 0.42128400 0.10139000 1 F F32 1 0.57445900 0.24871600 0.86322200 1 F F33 1 0.29248600 0.46565900 0.72164900 1 F F34 1 0.65208100 0.21010700 0.29362200 1 F F35 1 0.59987600 0.56421000 0.54127400 1 F F36 1 0.83737300 0.23634000 0.62616700 1 F F37 1 0.00404500 0.55496100 0.57115700 1 F F38 1 0.38214000 0.18413800 0.30804900 1 F F39 1 0.34791900 0.78989300 0.70637800 1 F F40 1 0.01833200 0.14721000 0.35505700 1 F F41 1 0.99595500 0.44503900 0.42884300 1 " 1106116,mp-1106116,False,0.39150522415416145,-1.7590007270833339,1997,"# generated using pymatgen data_LiAl2BrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65319900 _cell_length_b 5.65319930 _cell_length_c 10.42659900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000412 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2BrO6 _chemical_formula_sum 'Li2 Al4 Br2 O12' _cell_volume 288.57709322 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 Al Al2 1 0.66666700 0.33333300 0.00000000 1 Al Al3 1 0.33333300 0.66666700 0.00000000 1 Al Al4 1 0.33333300 0.66666700 0.50000000 1 Al Al5 1 0.66666700 0.33333300 0.50000000 1 Br Br6 1 0.00000000 0.00000000 0.75000000 1 Br Br7 1 0.00000000 0.00000000 0.25000000 1 O O8 1 0.41596100 0.00000000 0.43070700 1 O O9 1 0.00000000 0.41596100 0.43070700 1 O O10 1 0.58403900 0.58403900 0.43070700 1 O O11 1 0.58403900 0.00000000 0.56929300 1 O O12 1 0.00000000 0.58403900 0.56929300 1 O O13 1 0.41596100 0.41596100 0.56929300 1 O O14 1 0.58403900 0.00000000 0.93070700 1 O O15 1 0.00000000 0.58403900 0.93070700 1 O O16 1 0.41596100 0.41596100 0.93070700 1 O O17 1 0.41596100 0.00000000 0.06929300 1 O O18 1 0.00000000 0.41596100 0.06929300 1 O O19 1 0.58403900 0.58403900 0.06929300 1 " 6778,mp-6778,False,0.024251084423081437,-1.2673672699999996,1997,"# generated using pymatgen data_BaYbSi4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13185011 _cell_length_b 6.13185011 _cell_length_c 9.93131200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000119 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYbSi4N7 _chemical_formula_sum 'Ba2 Yb2 Si8 N14' _cell_volume 323.38532853 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.36364600 1 Ba Ba1 1 0.66666700 0.33333300 0.86364600 1 Yb Yb2 1 0.66666700 0.33333300 0.23460800 1 Yb Yb3 1 0.33333300 0.66666700 0.73460800 1 Si Si4 1 0.82543000 0.65086000 0.54696200 1 Si Si5 1 0.17457000 0.82543000 0.04696200 1 Si Si6 1 0.65086000 0.82543000 0.04696200 1 Si Si7 1 0.34914000 0.17457000 0.54696200 1 Si Si8 1 0.82543000 0.17457000 0.54696200 1 Si Si9 1 0.17457000 0.34914000 0.04696200 1 Si Si10 1 0.00000000 0.00000000 0.81425800 1 Si Si11 1 0.00000000 0.00000000 0.31425800 1 N N12 1 0.15027700 0.30055500 0.87552400 1 N N13 1 0.84972300 0.15027700 0.37552400 1 N N14 1 0.30055500 0.15027700 0.37552400 1 N N15 1 0.69944500 0.84972300 0.87552400 1 N N16 1 0.15027700 0.84972300 0.87552400 1 N N17 1 0.84972300 0.69944500 0.37552400 1 N N18 1 0.97418900 0.48709400 0.59569500 1 N N19 1 0.48709400 0.97418900 0.09569500 1 N N20 1 0.48709400 0.51290600 0.09569500 1 N N21 1 0.51290600 0.48709400 0.59569500 1 N N22 1 0.51290600 0.02581100 0.59569500 1 N N23 1 0.02581100 0.51290600 0.09569500 1 N N24 1 0.00000000 0.00000000 0.12554400 1 N N25 1 0.00000000 0.00000000 0.62554400 1 " 623044,mp-623044,False,0.0,-0.9066873093749992,1997,"# generated using pymatgen data_Ce3Si2Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65599700 _cell_length_b 7.72691800 _cell_length_c 14.88003400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Si2Rh3 _chemical_formula_sum 'Ce12 Si8 Rh12' _cell_volume 650.30845032 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.88174600 0.83743200 0.75000000 1 Ce Ce1 1 0.85630500 0.52711300 0.39215400 1 Ce Ce2 1 0.35630500 0.97288700 0.60784600 1 Ce Ce3 1 0.14369500 0.47288700 0.89215400 1 Ce Ce4 1 0.64369500 0.02711400 0.10784600 1 Ce Ce5 1 0.11825400 0.16256800 0.25000000 1 Ce Ce6 1 0.14369500 0.47288700 0.60784600 1 Ce Ce7 1 0.64369500 0.02711400 0.39215400 1 Ce Ce8 1 0.38174600 0.66256800 0.25000000 1 Ce Ce9 1 0.35630500 0.97288700 0.89215400 1 Ce Ce10 1 0.61825400 0.33743200 0.75000000 1 Ce Ce11 1 0.85630500 0.52711300 0.10784600 1 Si Si12 1 0.64415200 0.62568200 0.89882000 1 Si Si13 1 0.85584800 0.12568200 0.60118000 1 Si Si14 1 0.14415200 0.87431800 0.10118000 1 Si Si15 1 0.14415200 0.87431800 0.39882000 1 Si Si16 1 0.64415200 0.62568200 0.60118000 1 Si Si17 1 0.85584800 0.12568200 0.89882000 1 Si Si18 1 0.35584800 0.37431800 0.10118000 1 Si Si19 1 0.35584800 0.37431800 0.39882000 1 Rh Rh20 1 0.59511600 0.33707800 0.96365700 1 Rh Rh21 1 0.09511600 0.16292200 0.46365700 1 Rh Rh22 1 0.09511600 0.16292200 0.03634300 1 Rh Rh23 1 0.41879500 0.68870100 0.75000000 1 Rh Rh24 1 0.90488400 0.83707800 0.96365700 1 Rh Rh25 1 0.58120500 0.31129900 0.25000000 1 Rh Rh26 1 0.90488400 0.83707800 0.53634300 1 Rh Rh27 1 0.91879500 0.81129900 0.25000000 1 Rh Rh28 1 0.59511600 0.33707800 0.53634300 1 Rh Rh29 1 0.40488400 0.66292200 0.46365700 1 Rh Rh30 1 0.08120500 0.18870100 0.75000000 1 Rh Rh31 1 0.40488400 0.66292200 0.03634300 1 " 569294,mp-569294,False,0.0,-0.5764851347222226,1997,"# generated using pymatgen data_NdB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82380660 _cell_length_b 5.82380660 _cell_length_c 5.82380660 _cell_angle_alpha 141.11285665 _cell_angle_beta 141.11285665 _cell_angle_gamma 56.16741797 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdB2Rh2C _chemical_formula_sum 'Nd1 B2 Rh2 C1' _cell_volume 77.24116685 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.64592400 0.64592400 0.00000000 1 B B2 1 0.35407600 0.35407600 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 623030,mp-623030,False,0.016670303645833773,-0.9423479123922414,1997,"# generated using pymatgen data_Na3CuSnSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.32011200 _cell_length_b 6.90717700 _cell_length_c 14.80448855 _cell_angle_alpha 62.67032396 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3CuSnSe4 _chemical_formula_sum 'Na12 Cu4 Sn4 Se16' _cell_volume 937.51227130 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.89674800 0.74227400 0.48321700 1 Na Na1 1 0.36051300 0.82669000 0.62378200 1 Na Na2 1 0.39674800 0.25772600 0.01678300 1 Na Na3 1 0.63948700 0.17331000 0.37621800 1 Na Na4 1 0.88284100 0.38769300 0.12466700 1 Na Na5 1 0.61715900 0.38769300 0.62466700 1 Na Na6 1 0.60325200 0.74227400 0.98321700 1 Na Na7 1 0.38284100 0.61230700 0.37533300 1 Na Na8 1 0.13948700 0.82669000 0.12378200 1 Na Na9 1 0.86051300 0.17331000 0.87621800 1 Na Na10 1 0.11715900 0.61230700 0.87533300 1 Na Na11 1 0.10325200 0.25772600 0.51678300 1 Cu Cu12 1 0.60226900 0.62114400 0.78604300 1 Cu Cu13 1 0.10226900 0.37885600 0.71395700 1 Cu Cu14 1 0.39773100 0.37885600 0.21395700 1 Cu Cu15 1 0.89773100 0.62114400 0.28604300 1 Sn Sn16 1 0.86134100 0.88950500 0.69523400 1 Sn Sn17 1 0.63865900 0.88950500 0.19523400 1 Sn Sn18 1 0.36134100 0.11049500 0.80476600 1 Sn Sn19 1 0.13865900 0.11049500 0.30476600 1 Se Se20 1 0.15846600 0.14371500 0.89797200 1 Se Se21 1 0.92791800 0.23039000 0.35728600 1 Se Se22 1 0.89738000 0.28643900 0.65923500 1 Se Se23 1 0.68100500 0.62135500 0.38301000 1 Se Se24 1 0.57208200 0.23039000 0.85728600 1 Se Se25 1 0.65846600 0.85628500 0.60202800 1 Se Se26 1 0.10262000 0.71356100 0.34076500 1 Se Se27 1 0.07208200 0.76961000 0.64271400 1 Se Se28 1 0.31899500 0.37864500 0.61699000 1 Se Se29 1 0.42791800 0.76961000 0.14271400 1 Se Se30 1 0.60262000 0.28643900 0.15923500 1 Se Se31 1 0.39738000 0.71356100 0.84076500 1 Se Se32 1 0.34153400 0.14371500 0.39797200 1 Se Se33 1 0.18100500 0.37864500 0.11699000 1 Se Se34 1 0.84153400 0.85628500 0.10202800 1 Se Se35 1 0.81899500 0.62135500 0.88301000 1 " 623028,mp-623028,False,0.0,-1.2953506212535926,1997,"# generated using pymatgen data_Cs2NbAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.53175184 _cell_length_b 12.94237338 _cell_length_c 7.85136103 _cell_angle_alpha 84.92517483 _cell_angle_beta 62.51553050 _cell_angle_gamma 32.55929467 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NbAgS4 _chemical_formula_sum 'Cs4 Nb2 Ag2 S8' _cell_volume 547.81388171 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.82143600 0.82143600 0.17856400 1 Cs Cs1 1 0.17856400 0.17856400 0.82143600 1 Cs Cs2 1 0.42856400 0.42856400 0.07143600 1 Cs Cs3 1 0.07143600 0.07143600 0.42856400 1 Nb Nb4 1 0.25000000 0.25000000 0.25000000 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 Ag Ag6 1 0.50000000 0.50000000 0.50000000 1 Ag Ag7 1 0.75000000 0.75000000 0.75000000 1 S S8 1 0.74352800 0.36319000 0.06747400 1 S S9 1 0.42419100 0.18252600 0.88681000 1 S S10 1 0.88681000 0.50647200 0.42419100 1 S S11 1 0.18252600 0.42419100 0.50647200 1 S S12 1 0.06747400 0.82580900 0.74352800 1 S S13 1 0.36319000 0.74352800 0.82580900 1 S S14 1 0.50647200 0.88681000 0.18252600 1 S S15 1 0.82580900 0.06747400 0.36319000 1 " 3344,mp-3344,False,0.0,-0.8482344591666665,1997,"# generated using pymatgen data_CeAlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21001600 _cell_length_b 7.12403800 _cell_length_c 15.87366700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAlRh _chemical_formula_sum 'Ce8 Al8 Rh8' _cell_volume 476.08800443 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.15323900 0.55898600 1 Ce Ce1 1 0.75000000 0.84676100 0.44101400 1 Ce Ce2 1 0.25000000 0.65323900 0.94101400 1 Ce Ce3 1 0.75000000 0.34676100 0.05898600 1 Ce Ce4 1 0.25000000 0.02724300 0.77954200 1 Ce Ce5 1 0.75000000 0.97275700 0.22045800 1 Ce Ce6 1 0.25000000 0.52724300 0.72045800 1 Ce Ce7 1 0.75000000 0.47275700 0.27954200 1 Al Al8 1 0.25000000 0.14440900 0.35004500 1 Al Al9 1 0.75000000 0.85559100 0.64995500 1 Al Al10 1 0.25000000 0.64440900 0.14995500 1 Al Al11 1 0.75000000 0.35559100 0.85004500 1 Al Al12 1 0.25000000 0.00539000 0.06205000 1 Al Al13 1 0.75000000 0.99461000 0.93795000 1 Al Al14 1 0.25000000 0.50539000 0.43795000 1 Al Al15 1 0.75000000 0.49461000 0.56205000 1 Rh Rh16 1 0.75000000 0.27946800 0.42678000 1 Rh Rh17 1 0.25000000 0.72053200 0.57322000 1 Rh Rh18 1 0.75000000 0.77946800 0.07322000 1 Rh Rh19 1 0.25000000 0.22053200 0.92678000 1 Rh Rh20 1 0.75000000 0.73568000 0.81807800 1 Rh Rh21 1 0.25000000 0.26432000 0.18192200 1 Rh Rh22 1 0.75000000 0.23568000 0.68192200 1 Rh Rh23 1 0.25000000 0.76432000 0.31807800 1 " 1178773,mp-1178773,False,0.0020466146666660023,-0.06039977755555602,1997,"# generated using pymatgen data_YFe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90838417 _cell_length_b 8.90838417 _cell_length_c 8.90838417 _cell_angle_alpha 99.68268341 _cell_angle_beta 99.68268341 _cell_angle_gamma 131.57631863 _symmetry_Int_Tables_number 1 _chemical_formula_structural YFe2 _chemical_formula_sum 'Y10 Fe20' _cell_volume 482.33875151 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.25000000 0.75000000 0.50000000 1 Y Y2 1 0.04671900 0.14718500 0.69901200 1 Y Y3 1 0.44817300 0.34770800 0.30098800 1 Y Y4 1 0.65229200 0.95328100 0.10046600 1 Y Y5 1 0.85281500 0.55182700 0.89953400 1 Y Y6 1 0.20454400 0.60174400 0.80088700 1 Y Y7 1 0.80085700 0.40365700 0.19911300 1 Y Y8 1 0.59634300 0.79545600 0.39720000 1 Y Y9 1 0.39825600 0.19914300 0.60280000 1 Fe Fe10 1 0.72255500 0.67534200 0.14982000 1 Fe Fe11 1 0.52552200 0.57273600 0.85018000 1 Fe Fe12 1 0.42726400 0.27744500 0.95278600 1 Fe Fe13 1 0.32465800 0.47447800 0.04721400 1 Fe Fe14 1 0.72361200 0.17348600 0.64790300 1 Fe Fe15 1 0.52558300 0.07570900 0.35209700 1 Fe Fe16 1 0.92429100 0.27638800 0.44987400 1 Fe Fe17 1 0.82651400 0.47441700 0.55012600 1 Fe Fe18 1 0.92331900 0.77292000 0.45242000 1 Fe Fe19 1 0.32050100 0.47089900 0.54758000 1 Fe Fe20 1 0.52910100 0.07668100 0.84960200 1 Fe Fe21 1 0.22708000 0.67949900 0.15039800 1 Fe Fe22 1 0.92336100 0.27348500 0.94554100 1 Fe Fe23 1 0.32794400 0.97782000 0.05445900 1 Fe Fe24 1 0.02218000 0.07663900 0.35012500 1 Fe Fe25 1 0.72651500 0.67205600 0.64987500 1 Fe Fe26 1 0.12370600 0.37704900 0.24554500 1 Fe Fe27 1 0.13150400 0.87816100 0.75445500 1 Fe Fe28 1 0.12183900 0.87629400 0.25334300 1 Fe Fe29 1 0.62295100 0.86849600 0.74665700 1 " 6721,mp-6721,False,0.0,-2.5825316880303033,1997,"# generated using pymatgen data_Sr3LiRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75347932 _cell_length_b 6.75347932 _cell_length_c 6.75347927 _cell_angle_alpha 92.27915680 _cell_angle_beta 92.27915680 _cell_angle_gamma 92.27916466 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3LiRuO6 _chemical_formula_sum 'Sr6 Li2 Ru2 O12' _cell_volume 307.27169272 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.89169500 0.60830500 0.25000000 1 Sr Sr1 1 0.60830500 0.25000000 0.89169500 1 Sr Sr2 1 0.75000000 0.10830500 0.39169500 1 Sr Sr3 1 0.39169500 0.75000000 0.10830500 1 Sr Sr4 1 0.10830500 0.39169500 0.75000000 1 Sr Sr5 1 0.25000000 0.89169500 0.60830500 1 Li Li6 1 0.25000000 0.25000000 0.25000000 1 Li Li7 1 0.75000000 0.75000000 0.75000000 1 Ru Ru8 1 0.00000000 0.00000000 0.00000000 1 Ru Ru9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.78031600 0.45252900 0.58263100 1 O O11 1 0.91736900 0.04747100 0.71968400 1 O O12 1 0.71968400 0.91736900 0.04747100 1 O O13 1 0.04747100 0.71968400 0.91736900 1 O O14 1 0.58263100 0.78031600 0.45252900 1 O O15 1 0.45252900 0.58263100 0.78031600 1 O O16 1 0.41736900 0.21968400 0.54747100 1 O O17 1 0.54747100 0.41736900 0.21968400 1 O O18 1 0.95252900 0.28031600 0.08263100 1 O O19 1 0.28031600 0.08263100 0.95252900 1 O O20 1 0.08263100 0.95252900 0.28031600 1 O O21 1 0.21968400 0.54747100 0.41736900 1 " 541568,mp-541568,False,0.0,-0.9985890548333337,1997,"# generated using pymatgen data_Sr2Li3NbN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05627700 _cell_length_b 8.74823100 _cell_length_c 9.03444200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Li3NbN4 _chemical_formula_sum 'Sr8 Li12 Nb4 N16' _cell_volume 557.69557340 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.24327400 0.75433000 1 Sr Sr1 1 0.00000000 0.75672600 0.24567000 1 Sr Sr2 1 0.50000000 0.74327400 0.74567000 1 Sr Sr3 1 0.50000000 0.25672600 0.25433000 1 Sr Sr4 1 0.25948500 0.00000000 0.00000000 1 Sr Sr5 1 0.24051500 0.50000000 0.50000000 1 Sr Sr6 1 0.74051500 0.00000000 0.00000000 1 Sr Sr7 1 0.75948500 0.50000000 0.50000000 1 Li Li8 1 0.23748500 0.01778500 0.36537000 1 Li Li9 1 0.23748500 0.98221500 0.63463000 1 Li Li10 1 0.26251500 0.51778500 0.13463000 1 Li Li11 1 0.26251500 0.48221500 0.86537000 1 Li Li12 1 0.76251500 0.98221500 0.63463000 1 Li Li13 1 0.76251500 0.01778500 0.36537000 1 Li Li14 1 0.73748500 0.48221500 0.86537000 1 Li Li15 1 0.73748500 0.51778500 0.13463000 1 Li Li16 1 0.00000000 0.20527900 0.42182900 1 Li Li17 1 0.00000000 0.79472100 0.57817100 1 Li Li18 1 0.50000000 0.70527900 0.07817100 1 Li Li19 1 0.50000000 0.29472100 0.92182900 1 Nb Nb20 1 0.00000000 0.28551000 0.13766900 1 Nb Nb21 1 0.00000000 0.71449000 0.86233100 1 Nb Nb22 1 0.50000000 0.78551000 0.36233100 1 Nb Nb23 1 0.50000000 0.21449000 0.63766900 1 N N24 1 0.23480800 0.30204400 0.01890700 1 N N25 1 0.23480800 0.69795600 0.98109300 1 N N26 1 0.26519200 0.80204400 0.48109300 1 N N27 1 0.26519200 0.19795600 0.51890700 1 N N28 1 0.76519200 0.69795600 0.98109300 1 N N29 1 0.76519200 0.30204400 0.01890700 1 N N30 1 0.73480800 0.19795600 0.51890700 1 N N31 1 0.73480800 0.80204400 0.48109300 1 N N32 1 0.00000000 0.07212200 0.22109900 1 N N33 1 0.00000000 0.92787800 0.77890100 1 N N34 1 0.50000000 0.57212200 0.27890100 1 N N35 1 0.50000000 0.42787800 0.72109900 1 N N36 1 0.00000000 0.45333000 0.28440500 1 N N37 1 0.00000000 0.54667000 0.71559500 1 N N38 1 0.50000000 0.95333000 0.21559500 1 N N39 1 0.50000000 0.04667000 0.78440500 1 " 558241,mp-558241,False,0.0,-0.8720846029166669,1997,"# generated using pymatgen data_TaTl2AgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.62039000 _cell_length_b 8.12681800 _cell_length_c 13.00487454 _cell_angle_alpha 52.33039318 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTl2AgS4 _chemical_formula_sum 'Ta4 Tl8 Ag4 S16' _cell_volume 888.47317312 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.27430800 0.92357700 0.45344800 1 Ta Ta1 1 0.77430800 0.07642300 0.04655200 1 Ta Ta2 1 0.22569200 0.92357700 0.95344800 1 Ta Ta3 1 0.72569200 0.07642300 0.54655200 1 Tl Tl4 1 0.22908200 0.39658000 0.49737300 1 Tl Tl5 1 0.00526900 0.66053600 0.72554300 1 Tl Tl6 1 0.99473100 0.33946400 0.27445700 1 Tl Tl7 1 0.77091800 0.60342000 0.50262700 1 Tl Tl8 1 0.49473100 0.66053600 0.22554300 1 Tl Tl9 1 0.50526900 0.33946400 0.77445700 1 Tl Tl10 1 0.27091800 0.39658000 0.99737300 1 Tl Tl11 1 0.72908200 0.60342000 0.00262700 1 Ag Ag12 1 0.51213700 0.08896600 0.28802200 1 Ag Ag13 1 0.48786300 0.91103400 0.71197800 1 Ag Ag14 1 0.01213700 0.91103400 0.21197800 1 Ag Ag15 1 0.98786300 0.08896600 0.78802200 1 S S16 1 0.23466700 0.88005900 0.14419900 1 S S17 1 0.08142500 0.81395700 0.43505800 1 S S18 1 0.73466700 0.11994100 0.35580100 1 S S19 1 0.68958500 0.72931100 0.71457000 1 S S20 1 0.58142500 0.18604300 0.06494200 1 S S21 1 0.07077300 0.71537400 0.96589700 1 S S22 1 0.57077300 0.28462600 0.53410300 1 S S23 1 0.76533300 0.11994100 0.85580100 1 S S24 1 0.41857500 0.81395700 0.93505800 1 S S25 1 0.81041500 0.72931100 0.21457000 1 S S26 1 0.18958500 0.27068900 0.78543000 1 S S27 1 0.91857500 0.18604300 0.56494200 1 S S28 1 0.31041500 0.27068900 0.28543000 1 S S29 1 0.26533300 0.88005900 0.64419900 1 S S30 1 0.92922700 0.28462600 0.03410300 1 S S31 1 0.42922700 0.71537400 0.46589700 1 " 866695,mp-866695,False,0.0,-1.0168585014062497,1997,"# generated using pymatgen data_ReTeSeCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.49671763 _cell_length_b 10.49671763 _cell_length_c 10.49671763 _cell_angle_alpha 115.75264476 _cell_angle_beta 115.75264476 _cell_angle_gamma 97.52890426 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTeSeCl4 _chemical_formula_sum 'Re4 Te4 Se4 Cl16' _cell_volume 862.22690338 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.55810600 0.20906900 0.41284700 1 Re Re1 1 0.79622200 0.14525900 0.58715300 1 Re Re2 1 0.85474100 0.44189400 0.65096300 1 Re Re3 1 0.79093100 0.20377800 0.34903700 1 Te Te4 1 0.33191400 0.32196900 0.41496500 1 Te Te5 1 0.90700400 0.91694900 0.58503500 1 Te Te6 1 0.08305100 0.66808600 0.99005400 1 Te Te7 1 0.67803100 0.09299600 0.00994600 1 Se Se8 1 0.69830400 0.32651100 0.72111000 1 Se Se9 1 0.60540200 0.97719400 0.27889000 1 Se Se10 1 0.02280600 0.30169600 0.62820800 1 Se Se11 1 0.67348900 0.39459800 0.37179200 1 Cl Cl12 1 0.39618200 0.45938400 0.70055300 1 Cl Cl13 1 0.75883100 0.69562900 0.29944700 1 Cl Cl14 1 0.30437100 0.60381800 0.06320300 1 Cl Cl15 1 0.54061600 0.24116900 0.93679700 1 Cl Cl16 1 0.35312500 0.05510300 0.41058700 1 Cl Cl17 1 0.64451600 0.94253900 0.58941300 1 Cl Cl18 1 0.05746100 0.64687500 0.70197700 1 Cl Cl19 1 0.94489700 0.35548400 0.29802300 1 Cl Cl20 1 0.32981000 0.11144800 0.12772900 1 Cl Cl21 1 0.98371900 0.20208200 0.87227100 1 Cl Cl22 1 0.79791800 0.67019000 0.78163700 1 Cl Cl23 1 0.88855200 0.01628100 0.21836300 1 Cl Cl24 1 0.37358000 0.53958200 0.39646200 1 Cl Cl25 1 0.14312100 0.97711800 0.60353800 1 Cl Cl26 1 0.02288200 0.62642000 0.16600300 1 Cl Cl27 1 0.46041800 0.85687900 0.83399700 1 " 568814,mp-568814,False,0.04318922333333397,-0.8073493316666672,1997,"# generated using pymatgen data_HoSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70036432 _cell_length_b 4.70036432 _cell_length_c 7.43229200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000450 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSnAu _chemical_formula_sum 'Ho2 Sn2 Au2' _cell_volume 142.20550785 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.75014600 1 Ho Ho1 1 0.00000000 0.00000000 0.25014600 1 Sn Sn2 1 0.33333300 0.66666700 0.47648300 1 Sn Sn3 1 0.66666700 0.33333300 0.97648300 1 Au Au4 1 0.33333300 0.66666700 0.07947100 1 Au Au5 1 0.66666700 0.33333300 0.57947100 1 " 643397,mp-643397,False,0.005532122941176887,-0.8182929652941181,1997,"# generated using pymatgen data_H8Pd(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04487941 _cell_length_b 7.04487941 _cell_length_c 7.04487941 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8Pd(NCl3)2 _chemical_formula_sum 'H8 Pd1 N2 Cl6' _cell_volume 247.23257479 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.69016800 0.69016800 0.92949500 1 H H1 1 0.69016800 0.92949500 0.69016800 1 H H2 1 0.92949500 0.69016800 0.69016800 1 H H3 1 0.69016800 0.69016800 0.69016800 1 H H4 1 0.30983200 0.30983200 0.07050500 1 H H5 1 0.30983200 0.07050500 0.30983200 1 H H6 1 0.07050500 0.30983200 0.30983200 1 H H7 1 0.30983200 0.30983200 0.30983200 1 Pd Pd8 1 0.00000000 0.00000000 0.00000000 1 N N9 1 0.75000000 0.75000000 0.75000000 1 N N10 1 0.25000000 0.25000000 0.25000000 1 Cl Cl11 1 0.76367200 0.76367200 0.23632800 1 Cl Cl12 1 0.23632800 0.76367200 0.23632800 1 Cl Cl13 1 0.76367200 0.23632800 0.23632800 1 Cl Cl14 1 0.23632800 0.23632800 0.76367200 1 Cl Cl15 1 0.76367200 0.23632800 0.76367200 1 Cl Cl16 1 0.23632800 0.76367200 0.76367200 1 " 866713,mp-866713,False,0.0,-1.0622906083035712,1997,"# generated using pymatgen data_ReTeSCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.40213438 _cell_length_b 10.40213438 _cell_length_c 10.40213438 _cell_angle_alpha 115.18780469 _cell_angle_beta 115.18780469 _cell_angle_gamma 98.55893348 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTeSCl4 _chemical_formula_sum 'Re4 Te4 S4 Cl16' _cell_volume 843.55982670 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.69327700 0.54528800 0.09164400 1 Re Re1 1 0.45364300 0.60163300 0.90835600 1 Re Re2 1 0.39836700 0.30672300 0.85201000 1 Re Re3 1 0.45471200 0.54635700 0.14799000 1 Te Te4 1 0.92394000 0.43752400 0.09807400 1 Te Te5 1 0.33945000 0.82586600 0.90192600 1 Te Te6 1 0.17413400 0.07606000 0.51358400 1 Te Te7 1 0.56247600 0.66055000 0.48641600 1 S S8 1 0.55599900 0.42991000 0.79756700 1 S S9 1 0.63234300 0.75843200 0.20243300 1 S S10 1 0.24156800 0.44400100 0.87391100 1 S S11 1 0.57009000 0.36765700 0.12608900 1 Cl Cl12 1 0.86546600 0.30421800 0.81554400 1 Cl Cl13 1 0.48867400 0.04992200 0.18445600 1 Cl Cl14 1 0.95007800 0.13453400 0.43875200 1 Cl Cl15 1 0.69578200 0.51132600 0.56124800 1 Cl Cl16 1 0.89850300 0.70209300 0.09344200 1 Cl Cl17 1 0.60865000 0.80506100 0.90655800 1 Cl Cl18 1 0.19493900 0.10149700 0.80359000 1 Cl Cl19 1 0.29790700 0.39135000 0.19641000 1 Cl Cl20 1 0.91320100 0.64842000 0.38006000 1 Cl Cl21 1 0.26836000 0.53314100 0.61994000 1 Cl Cl22 1 0.46685900 0.08679900 0.73521900 1 Cl Cl23 1 0.35158000 0.73164000 0.26478100 1 Cl Cl24 1 0.87806200 0.21622400 0.11543600 1 Cl Cl25 1 0.10078700 0.76262500 0.88456400 1 Cl Cl26 1 0.23737500 0.12193800 0.33816200 1 Cl Cl27 1 0.78377600 0.89921300 0.66183800 1 " 643431,mp-643431,False,0.02023379378788004,-0.5989492376515148,1997,"# generated using pymatgen data_AgH4WS4N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48008980 _cell_length_b 6.48008980 _cell_length_c 6.48008980 _cell_angle_alpha 102.04312806 _cell_angle_beta 102.04312806 _cell_angle_gamma 125.64096596 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgH4WS4N _chemical_formula_sum 'Ag1 H4 W1 S4 N1' _cell_volume 196.72060022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.75000000 0.25000000 0.50000000 1 H H1 1 0.70276600 0.61600000 0.11950800 1 H H2 1 0.49649200 0.58325800 0.88049200 1 H H3 1 0.41674200 0.29723400 0.91323500 1 H H4 1 0.38400000 0.50350800 0.08676500 1 W W5 1 0.25000000 0.75000000 0.50000000 1 S S6 1 0.92610400 0.74208100 0.57678900 1 S S7 1 0.16529200 0.34931500 0.42321100 1 S S8 1 0.65068500 0.07389600 0.81597700 1 S S9 1 0.25791900 0.83470800 0.18402300 1 N N10 1 0.50000000 0.50000000 0.00000000 1 " 1181768,mp-1181768,False,0.0,-0.33175604905172457,1997,"# generated using pymatgen data_Cs2ZnH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37468800 _cell_length_b 8.69595600 _cell_length_c 11.14103400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2ZnH4 _chemical_formula_sum 'Cs8 Zn4 H16' _cell_volume 617.59214963 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.66185500 0.09340700 1 Cs Cs1 1 0.25000000 0.16185500 0.40659300 1 Cs Cs2 1 0.75000000 0.33814500 0.90659300 1 Cs Cs3 1 0.75000000 0.83814500 0.59340700 1 Cs Cs4 1 0.25000000 0.98734500 0.81137400 1 Cs Cs5 1 0.25000000 0.48734500 0.68862600 1 Cs Cs6 1 0.75000000 0.01265500 0.18862600 1 Cs Cs7 1 0.75000000 0.51265500 0.31137400 1 Zn Zn8 1 0.25000000 0.74326100 0.41560300 1 Zn Zn9 1 0.25000000 0.24326100 0.08439700 1 Zn Zn10 1 0.75000000 0.25673900 0.58439700 1 Zn Zn11 1 0.75000000 0.75673900 0.91560300 1 H H12 1 0.03552300 0.81382400 0.34815100 1 H H13 1 0.46447700 0.31382400 0.15184900 1 H H14 1 0.53552300 0.18617600 0.65184900 1 H H15 1 0.96447700 0.68617600 0.84815100 1 H H16 1 0.96447700 0.18617600 0.65184900 1 H H17 1 0.53552300 0.68617600 0.84815100 1 H H18 1 0.46447700 0.81382400 0.34815100 1 H H19 1 0.03552300 0.31382400 0.15184900 1 H H20 1 0.25000000 0.55194000 0.40607100 1 H H21 1 0.25000000 0.05194000 0.09392900 1 H H22 1 0.75000000 0.44806000 0.59392900 1 H H23 1 0.75000000 0.94806000 0.90607100 1 H H24 1 0.25000000 0.30361700 0.94089700 1 H H25 1 0.25000000 0.80361700 0.55910300 1 H H26 1 0.75000000 0.69638300 0.05910300 1 H H27 1 0.75000000 0.19638300 0.44089700 1 " 541765,mp-541765,False,0.05148595637681108,-0.8783633606521745,1997,"# generated using pymatgen data_Ba9(NbN6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16340600 _cell_length_b 9.83447690 _cell_length_c 12.88653206 _cell_angle_alpha 76.61447703 _cell_angle_beta 85.78826774 _cell_angle_gamma 88.06481936 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba9(NbN6)2 _chemical_formula_sum 'Ba18 Nb4 N24' _cell_volume 1003.59470627 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.49422600 0.33733800 0.41556200 1 Ba Ba1 1 0.50577400 0.66266200 0.58443800 1 Ba Ba2 1 0.46691300 0.62096500 0.12631600 1 Ba Ba3 1 0.53308700 0.37903500 0.87368400 1 Ba Ba4 1 0.03282700 0.25203000 0.37316600 1 Ba Ba5 1 0.96717300 0.74797000 0.62683400 1 Ba Ba6 1 0.25851800 0.01886600 0.00267400 1 Ba Ba7 1 0.74148200 0.98113400 0.99732600 1 Ba Ba8 1 0.17013100 0.58776600 0.38025300 1 Ba Ba9 1 0.82986900 0.41223400 0.61974700 1 Ba Ba10 1 0.45876800 0.92183900 0.26539800 1 Ba Ba11 1 0.54123200 0.07816100 0.73460200 1 Ba Ba12 1 0.01348600 0.06576800 0.73433600 1 Ba Ba13 1 0.98651400 0.93423200 0.26566400 1 Ba Ba14 1 0.01188700 0.38049200 0.89141100 1 Ba Ba15 1 0.98811300 0.61950800 0.10858900 1 Ba Ba16 1 0.26656000 0.70107800 0.84947500 1 Ba Ba17 1 0.73344000 0.29892200 0.15052500 1 Nb Nb18 1 0.26730000 0.30128100 0.12163000 1 Nb Nb19 1 0.73270000 0.69871900 0.87837000 1 Nb Nb20 1 0.26911100 0.36249400 0.66073600 1 Nb Nb21 1 0.73088900 0.63750600 0.33926400 1 N N22 1 0.19814600 0.54451600 0.69630900 1 N N23 1 0.80185400 0.45548400 0.30369100 1 N N24 1 0.28312100 0.37393100 0.25344700 1 N N25 1 0.71687900 0.62606900 0.74655300 1 N N26 1 0.05907200 0.19973300 0.12523600 1 N N27 1 0.94092800 0.80026700 0.87476400 1 N N28 1 0.21700800 0.80601400 0.17807300 1 N N29 1 0.78299200 0.19398600 0.82192700 1 N N30 1 0.14422200 0.32279800 0.54439700 1 N N31 1 0.85577800 0.67720200 0.45560300 1 N N32 1 0.24695200 0.20702100 0.79056100 1 N N33 1 0.75304800 0.79297900 0.20943900 1 N N34 1 0.49578100 0.63173500 0.38217800 1 N N35 1 0.50421900 0.36826500 0.61782200 1 N N36 1 0.26391200 0.46944400 0.00324200 1 N N37 1 0.73608800 0.53055600 0.99675800 1 N N38 1 0.45571600 0.17439800 0.08944700 1 N N39 1 0.54428400 0.82560200 0.91055300 1 N N40 1 0.21275400 0.95841600 0.44338300 1 N N41 1 0.78724600 0.04158400 0.55661700 1 N N42 1 0.31432300 0.92238800 0.61644500 1 N N43 1 0.68567700 0.07761200 0.38355500 1 N N44 1 0.26577800 0.94217000 0.52922800 1 N N45 1 0.73422200 0.05783000 0.47077200 1 " 866805,mp-866805,False,0.0,-0.36765027583333376,1997,"# generated using pymatgen data_SrSn3Sb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44551700 _cell_length_b 10.17618000 _cell_length_c 23.28424200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSn3Sb4 _chemical_formula_sum 'Sr4 Sn12 Sb16' _cell_volume 1053.34141520 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.93801700 0.87031600 1 Sr Sr1 1 0.75000000 0.56198300 0.37031600 1 Sr Sr2 1 0.25000000 0.43801700 0.62968400 1 Sr Sr3 1 0.75000000 0.06198300 0.12968400 1 Sn Sn4 1 0.25000000 0.72311900 0.74882800 1 Sn Sn5 1 0.75000000 0.77688100 0.24882800 1 Sn Sn6 1 0.25000000 0.22311900 0.75117200 1 Sn Sn7 1 0.75000000 0.27688100 0.25117200 1 Sn Sn8 1 0.25000000 0.64450400 0.98948100 1 Sn Sn9 1 0.75000000 0.85549600 0.48948100 1 Sn Sn10 1 0.25000000 0.14450400 0.51051900 1 Sn Sn11 1 0.75000000 0.35549600 0.01051900 1 Sn Sn12 1 0.25000000 0.54396900 0.14953700 1 Sn Sn13 1 0.75000000 0.95603100 0.64953700 1 Sn Sn14 1 0.25000000 0.04396900 0.35046300 1 Sn Sn15 1 0.75000000 0.45603100 0.85046300 1 Sb Sb16 1 0.25000000 0.42754700 0.47119300 1 Sb Sb17 1 0.75000000 0.07245300 0.97119300 1 Sb Sb18 1 0.25000000 0.92754700 0.02880700 1 Sb Sb19 1 0.75000000 0.57245300 0.52880700 1 Sb Sb20 1 0.25000000 0.96763600 0.23183000 1 Sb Sb21 1 0.75000000 0.53236400 0.73183000 1 Sb Sb22 1 0.25000000 0.46763600 0.26817000 1 Sb Sb23 1 0.75000000 0.03236400 0.76817000 1 Sb Sb24 1 0.25000000 0.78628300 0.62302900 1 Sb Sb25 1 0.75000000 0.71371700 0.12302900 1 Sb Sb26 1 0.25000000 0.28628300 0.87697100 1 Sb Sb27 1 0.75000000 0.21371700 0.37697100 1 Sb Sb28 1 0.25000000 0.79733200 0.40814300 1 Sb Sb29 1 0.75000000 0.70266800 0.90814300 1 Sb Sb30 1 0.25000000 0.29733200 0.09185700 1 Sb Sb31 1 0.75000000 0.20266800 0.59185700 1 " 643439,mp-643439,False,0.0,-0.5227653587500006,1997,"# generated using pymatgen data_BaMg2H8Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99502600 _cell_length_b 4.99502600 _cell_length_c 10.87727500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg2H8Os _chemical_formula_sum 'Ba2 Mg4 H16 Os2' _cell_volume 271.39110845 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1 Ba Ba1 1 0.00000000 0.50000000 0.50000000 1 Mg Mg2 1 0.50000000 0.00000000 0.63858300 1 Mg Mg3 1 0.00000000 0.50000000 0.13858300 1 Mg Mg4 1 0.50000000 0.00000000 0.36141700 1 Mg Mg5 1 0.00000000 0.50000000 0.86141700 1 H H6 1 0.24378900 0.24378900 0.75000000 1 H H7 1 0.75621100 0.75621100 0.75000000 1 H H8 1 0.75621100 0.24378900 0.25000000 1 H H9 1 0.24378900 0.75621100 0.25000000 1 H H10 1 0.75621100 0.75621100 0.25000000 1 H H11 1 0.24378900 0.24378900 0.25000000 1 H H12 1 0.24378900 0.75621100 0.75000000 1 H H13 1 0.75621100 0.24378900 0.75000000 1 H H14 1 0.50000000 0.25132600 0.50000000 1 H H15 1 0.50000000 0.74867400 0.50000000 1 H H16 1 0.74867400 0.50000000 0.00000000 1 H H17 1 0.25132600 0.50000000 0.00000000 1 H H18 1 0.00000000 0.00000000 0.59317000 1 H H19 1 0.00000000 0.00000000 0.09317000 1 H H20 1 0.00000000 0.00000000 0.40683000 1 H H21 1 0.00000000 0.00000000 0.90683000 1 Os Os22 1 0.00000000 0.00000000 0.75000000 1 Os Os23 1 0.00000000 0.00000000 0.25000000 1 " 643392,mp-643392,False,0.035378164500000864,-2.1302974555,1997,"# generated using pymatgen data_Ca(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16556900 _cell_length_b 5.46806500 _cell_length_c 6.05060471 _cell_angle_alpha 76.27552470 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(HO)2 _chemical_formula_sum 'Ca4 H8 O8' _cell_volume 198.16415881 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.57110800 0.69156100 0.68834200 1 Ca Ca1 1 0.07110800 0.30843900 0.81165800 1 Ca Ca2 1 0.42889200 0.30843900 0.31165800 1 Ca Ca3 1 0.92889200 0.69156100 0.18834200 1 H H4 1 0.99362500 0.85596900 0.70578400 1 H H5 1 0.49362500 0.14403100 0.79421600 1 H H6 1 0.00637500 0.14403100 0.29421600 1 H H7 1 0.50637500 0.85596900 0.20578400 1 H H8 1 0.27795100 0.76921300 0.93417800 1 H H9 1 0.77795100 0.23078700 0.56582200 1 H H10 1 0.72204900 0.23078700 0.06582200 1 H H11 1 0.22204900 0.76921300 0.43417800 1 O O12 1 0.87615600 0.92963200 0.77600800 1 O O13 1 0.37615600 0.07036800 0.72399200 1 O O14 1 0.12384400 0.07036800 0.22399200 1 O O15 1 0.62384400 0.92963200 0.27600800 1 O O16 1 0.26041000 0.58643500 0.99761100 1 O O17 1 0.76041000 0.41356500 0.50238900 1 O O18 1 0.73959000 0.41356500 0.00238900 1 O O19 1 0.23959000 0.58643500 0.49761100 1 " 6191,mp-6191,False,0.0,-0.6155591555555553,1997,"# generated using pymatgen data_CeB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78775437 _cell_length_b 5.78775437 _cell_length_c 5.78775437 _cell_angle_alpha 141.03016219 _cell_angle_beta 141.03016219 _cell_angle_gamma 56.29243333 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeB2Rh2C _chemical_formula_sum 'Ce1 B2 Rh2 C1' _cell_volume 76.08143695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.35257900 0.35257900 0.00000000 1 B B2 1 0.64742100 0.64742100 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 554775,mp-554775,False,0.06971507729166682,-2.072768574375,1997,"# generated using pymatgen data_CaCuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20286300 _cell_length_b 5.46027100 _cell_length_c 11.13506600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuO2 _chemical_formula_sum 'Ca4 Cu4 O8' _cell_volume 194.73560125 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50462800 0.97555700 0.86270600 1 Ca Ca1 1 0.49537200 0.47555700 0.63729400 1 Ca Ca2 1 0.50462800 0.02444300 0.13729400 1 Ca Ca3 1 0.49537200 0.52444300 0.36270600 1 Cu Cu4 1 0.00707200 0.48498700 0.87811700 1 Cu Cu5 1 0.99292800 0.01501300 0.37811700 1 Cu Cu6 1 0.99292800 0.98498700 0.62188300 1 Cu Cu7 1 0.00707200 0.51501300 0.12188300 1 O O8 1 0.99901500 0.77329900 0.24569100 1 O O9 1 0.01554900 0.75649400 0.99389700 1 O O10 1 0.00098500 0.27329900 0.25430900 1 O O11 1 0.99901500 0.22670100 0.75430900 1 O O12 1 0.00098500 0.72670100 0.74569100 1 O O13 1 0.98445100 0.74350600 0.49389700 1 O O14 1 0.01554900 0.24350600 0.00610300 1 O O15 1 0.98445100 0.25649400 0.50610300 1 " 541753,mp-541753,False,0.0,-1.4665058389846746,1997,"# generated using pymatgen data_Cs2WBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87632243 _cell_length_b 7.87632243 _cell_length_c 7.87632243 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2WBr6 _chemical_formula_sum 'Cs2 W1 Br6' _cell_volume 345.50589450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 W W2 1 0.00000000 0.00000000 0.00000000 1 Br Br3 1 0.22973700 0.22973700 0.77026300 1 Br Br4 1 0.22973700 0.77026300 0.77026300 1 Br Br5 1 0.77026300 0.22973700 0.22973700 1 Br Br6 1 0.22973700 0.77026300 0.22973700 1 Br Br7 1 0.77026300 0.22973700 0.77026300 1 Br Br8 1 0.77026300 0.77026300 0.22973700 1 " 541751,mp-541751,False,0.0,-0.19002738342105374,1997,"# generated using pymatgen data_Ni4(Bi4I)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.30193412 _cell_length_b 8.30193412 _cell_length_c 34.93053600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.50991778 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni4(Bi4I)3 _chemical_formula_sum 'Ni8 Bi24 I6' _cell_volume 1148.38690764 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.51529800 0.48470200 0.85369800 1 Ni Ni1 1 0.48470200 0.51529800 0.14630200 1 Ni Ni2 1 0.48470200 0.51529800 0.35369800 1 Ni Ni3 1 0.51529800 0.48470200 0.64630200 1 Ni Ni4 1 0.93728400 0.06271600 0.87920500 1 Ni Ni5 1 0.06271600 0.93728400 0.12079500 1 Ni Ni6 1 0.06271600 0.93728400 0.37920500 1 Ni Ni7 1 0.93728400 0.06271600 0.62079500 1 Bi Bi8 1 0.98421900 0.01578100 0.80236800 1 Bi Bi9 1 0.01578100 0.98421900 0.19763200 1 Bi Bi10 1 0.01578100 0.98421900 0.30236800 1 Bi Bi11 1 0.98421900 0.01578100 0.69763200 1 Bi Bi12 1 0.33917500 0.66082500 0.85307200 1 Bi Bi13 1 0.66082500 0.33917500 0.14692800 1 Bi Bi14 1 0.66082500 0.33917500 0.35307200 1 Bi Bi15 1 0.33917500 0.66082500 0.64692800 1 Bi Bi16 1 0.11178800 0.88821200 0.88025200 1 Bi Bi17 1 0.88821200 0.11178800 0.11974800 1 Bi Bi18 1 0.88821200 0.11178800 0.38025200 1 Bi Bi19 1 0.11178800 0.88821200 0.61974800 1 Bi Bi20 1 0.46782100 0.53217900 0.93097500 1 Bi Bi21 1 0.53217900 0.46782100 0.06902500 1 Bi Bi22 1 0.53217900 0.46782100 0.43097500 1 Bi Bi23 1 0.46782100 0.53217900 0.56902500 1 Bi Bi24 1 0.64327300 0.35672700 0.80245400 1 Bi Bi25 1 0.35672700 0.64327300 0.19754600 1 Bi Bi26 1 0.35672700 0.64327300 0.30245400 1 Bi Bi27 1 0.64327300 0.35672700 0.69754600 1 Bi Bi28 1 0.80669200 0.19330800 0.92775800 1 Bi Bi29 1 0.19330800 0.80669200 0.07224200 1 Bi Bi30 1 0.19330800 0.80669200 0.42775800 1 Bi Bi31 1 0.80669200 0.19330800 0.57224200 1 I I32 1 0.13046200 0.86953800 0.97643700 1 I I33 1 0.86953800 0.13046200 0.02356300 1 I I34 1 0.86953800 0.13046200 0.47643700 1 I I35 1 0.13046200 0.86953800 0.52356300 1 I I36 1 0.32039800 0.67960200 0.75000000 1 I I37 1 0.67960200 0.32039800 0.25000000 1 " 643451,mp-643451,False,0.0,-0.5309609783333341,1997,"# generated using pymatgen data_BaMg2H8Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96961600 _cell_length_b 4.96961600 _cell_length_c 10.81218200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg2H8Ru _chemical_formula_sum 'Ba2 Mg4 H16 Ru2' _cell_volume 267.02935829 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.00000000 1 Ba Ba1 1 0.00000000 0.50000000 0.50000000 1 Mg Mg2 1 0.50000000 0.00000000 0.64027100 1 Mg Mg3 1 0.00000000 0.50000000 0.14027100 1 Mg Mg4 1 0.50000000 0.00000000 0.35972900 1 Mg Mg5 1 0.00000000 0.50000000 0.85972900 1 H H6 1 0.24356200 0.24356200 0.75000000 1 H H7 1 0.75643800 0.75643800 0.75000000 1 H H8 1 0.75643800 0.24356200 0.25000000 1 H H9 1 0.24356200 0.75643800 0.25000000 1 H H10 1 0.75643800 0.75643800 0.25000000 1 H H11 1 0.24356200 0.24356200 0.25000000 1 H H12 1 0.24356200 0.75643800 0.75000000 1 H H13 1 0.75643800 0.24356200 0.75000000 1 H H14 1 0.50000000 0.25186000 0.50000000 1 H H15 1 0.50000000 0.74814000 0.50000000 1 H H16 1 0.74814000 0.50000000 0.00000000 1 H H17 1 0.25186000 0.50000000 0.00000000 1 H H18 1 0.00000000 0.00000000 0.59375000 1 H H19 1 0.00000000 0.00000000 0.09375000 1 H H20 1 0.00000000 0.00000000 0.40625000 1 H H21 1 0.00000000 0.00000000 0.90625000 1 Ru Ru22 1 0.00000000 0.00000000 0.75000000 1 Ru Ru23 1 0.00000000 0.00000000 0.25000000 1 " 1104173,mp-1104173,False,0.04842531071425871,-2.2415739655952374,1997,"# generated using pymatgen data_Sr2GdCu2RuO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85573700 _cell_length_b 3.85573700 _cell_length_c 11.89419800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GdCu2RuO8 _chemical_formula_sum 'Sr2 Gd1 Cu2 Ru1 O8' _cell_volume 176.82756634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.80793600 1 Sr Sr1 1 0.50000000 0.50000000 0.19206400 1 Gd Gd2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.64388200 1 Cu Cu4 1 0.00000000 0.00000000 0.35611800 1 Ru Ru5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.50000000 0.00000000 0.00000000 1 O O7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.00000000 0.00000000 0.82880800 1 O O9 1 0.00000000 0.00000000 0.17119200 1 O O10 1 0.50000000 0.00000000 0.62594300 1 O O11 1 0.00000000 0.50000000 0.62594300 1 O O12 1 0.50000000 0.00000000 0.37405700 1 O O13 1 0.00000000 0.50000000 0.37405700 1 " 550468,mp-550468,False,0.0035030381818179634,-2.249996585151516,1997,"# generated using pymatgen data_Co2P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54549552 _cell_length_b 5.49560515 _cell_length_c 9.94568401 _cell_angle_alpha 89.99984400 _cell_angle_beta 89.99870315 _cell_angle_gamma 98.15955131 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2P2O7 _chemical_formula_sum 'Co4 P4 O14' _cell_volume 245.93056277 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.38149700 0.09313700 0.16058400 1 Co Co1 1 0.61858900 0.40687400 0.66058500 1 Co Co2 1 0.61940200 0.90703300 0.83929300 1 Co Co3 1 0.38051200 0.59295400 0.33929400 1 P P4 1 0.14786300 0.34534600 0.89116200 1 P P5 1 0.85232000 0.65473800 0.10885300 1 P P6 1 0.14765800 0.84524500 0.60885700 1 P P7 1 0.85215600 0.15467200 0.39116400 1 O O8 1 0.99999000 0.00003200 0.50002500 1 O O9 1 0.00000000 0.49997000 0.00002100 1 O O10 1 0.70799700 0.85237400 0.03486700 1 O O11 1 0.29199200 0.64762600 0.53486500 1 O O12 1 0.29196200 0.14758700 0.96515400 1 O O13 1 0.70806000 0.35242100 0.46515600 1 O O14 1 0.88970300 0.73408600 0.70018700 1 O O15 1 0.88997000 0.23426700 0.79973900 1 O O16 1 0.11033500 0.76593100 0.20017900 1 O O17 1 0.10999700 0.26571000 0.29973600 1 O O18 1 0.38011300 0.02753600 0.68326500 1 O O19 1 0.38041700 0.52762000 0.81686900 1 O O20 1 0.61990200 0.47246900 0.18326700 1 O O21 1 0.61956100 0.97237300 0.31687600 1 " 640470,mp-640470,False,0.0,-0.740429576999999,1997,"# generated using pymatgen data_Pu2InPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91530500 _cell_length_b 7.91530500 _cell_length_c 3.76067100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2InPt2 _chemical_formula_sum 'Pu4 In2 Pt4' _cell_volume 235.61375972 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.66807900 0.16807900 0.50000000 1 Pu Pu1 1 0.16807900 0.33192100 0.50000000 1 Pu Pu2 1 0.33192100 0.83192100 0.50000000 1 Pu Pu3 1 0.83192100 0.66807900 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Pt Pt6 1 0.86633200 0.36633200 0.00000000 1 Pt Pt7 1 0.63366800 0.86633200 0.00000000 1 Pt Pt8 1 0.13366800 0.63366800 0.00000000 1 Pt Pt9 1 0.36633200 0.13366800 0.00000000 1 " 640458,mp-640458,False,0.6527624132222218,0.43900194099999934,1997,"# generated using pymatgen data_Pu2InNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32458800 _cell_length_b 7.32458800 _cell_length_c 3.48154500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2InNi2 _chemical_formula_sum 'Pu4 In2 Ni4' _cell_volume 186.78345962 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.66534800 0.16534800 0.50000000 1 Pu Pu1 1 0.16534800 0.33465200 0.50000000 1 Pu Pu2 1 0.83465200 0.66534800 0.50000000 1 Pu Pu3 1 0.33465200 0.83465200 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Ni Ni6 1 0.36737300 0.13262700 0.00000000 1 Ni Ni7 1 0.86737300 0.36737300 0.00000000 1 Ni Ni8 1 0.63262700 0.86737300 0.00000000 1 Ni Ni9 1 0.13262700 0.63262700 0.00000000 1 " 17464,mp-17464,False,0.0,-2.743702262666668,1997,"# generated using pymatgen data_SrGeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35544097 _cell_length_b 7.35544097 _cell_length_c 11.37107622 _cell_angle_alpha 71.57708607 _cell_angle_beta 71.57708607 _cell_angle_gamma 60.13940305 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGeO3 _chemical_formula_sum 'Sr6 Ge6 O18' _cell_volume 496.68283392 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.50000000 1 Sr Sr1 1 0.50000000 0.00000000 0.00000000 1 Sr Sr2 1 0.15582300 0.67147600 0.99931700 1 Sr Sr3 1 0.32852400 0.84417700 0.50068300 1 Sr Sr4 1 0.84417700 0.32852400 0.00068300 1 Sr Sr5 1 0.67147600 0.15582300 0.49931700 1 Ge Ge6 1 0.84266300 0.15733700 0.75000000 1 Ge Ge7 1 0.15733700 0.84266300 0.25000000 1 Ge Ge8 1 0.32309900 0.41819700 0.74632500 1 Ge Ge9 1 0.58180300 0.67690100 0.75367500 1 Ge Ge10 1 0.67690100 0.58180300 0.25367500 1 Ge Ge11 1 0.41819700 0.32309900 0.24632500 1 O O12 1 0.34892900 0.65107100 0.75000000 1 O O13 1 0.65107100 0.34892900 0.25000000 1 O O14 1 0.88720300 0.01143200 0.89923000 1 O O15 1 0.98856800 0.11279700 0.60077000 1 O O16 1 0.11279700 0.98856800 0.10077000 1 O O17 1 0.01143200 0.88720300 0.39923000 1 O O18 1 0.58272400 0.18400500 0.74849700 1 O O19 1 0.81599500 0.41727600 0.75150300 1 O O20 1 0.41727600 0.81599500 0.25150300 1 O O21 1 0.18400500 0.58272400 0.24849700 1 O O22 1 0.17698700 0.36872600 0.89490400 1 O O23 1 0.63127400 0.82301300 0.60509600 1 O O24 1 0.46830000 0.28117500 0.09516100 1 O O25 1 0.71882500 0.53170000 0.40483900 1 O O26 1 0.53170000 0.71882500 0.90483900 1 O O27 1 0.28117500 0.46830000 0.59516100 1 O O28 1 0.36872600 0.17698700 0.39490400 1 O O29 1 0.82301300 0.63127400 0.10509600 1 " 568831,mp-568831,False,0.0,-0.7626824752777779,1997,"# generated using pymatgen data_Pr2Sc3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25102500 _cell_length_b 7.55038700 _cell_length_c 14.25646200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Sc3Si4 _chemical_formula_sum 'Pr8 Sc12 Si16' _cell_volume 780.51342164 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.01200200 0.17240200 0.40240600 1 Pr Pr1 1 0.51200200 0.32759800 0.40240600 1 Pr Pr2 1 0.48799800 0.67240200 0.90240600 1 Pr Pr3 1 0.48799800 0.67240200 0.59759400 1 Pr Pr4 1 0.98799800 0.82759800 0.59759400 1 Pr Pr5 1 0.98799800 0.82759800 0.90240600 1 Pr Pr6 1 0.51200200 0.32759800 0.09759400 1 Pr Pr7 1 0.01200200 0.17240200 0.09759400 1 Sc Sc8 1 0.32902500 0.17568200 0.62512300 1 Sc Sc9 1 0.67097500 0.82431800 0.37487700 1 Sc Sc10 1 0.66182000 0.99982000 0.75000000 1 Sc Sc11 1 0.17097500 0.67568200 0.37487700 1 Sc Sc12 1 0.82902500 0.32431800 0.87487700 1 Sc Sc13 1 0.82902500 0.32431800 0.62512300 1 Sc Sc14 1 0.83818000 0.49982000 0.25000000 1 Sc Sc15 1 0.33818000 0.00018000 0.25000000 1 Sc Sc16 1 0.32902500 0.17568200 0.87487700 1 Sc Sc17 1 0.17097500 0.67568200 0.12512300 1 Sc Sc18 1 0.67097500 0.82431800 0.12512300 1 Sc Sc19 1 0.16182000 0.50018000 0.75000000 1 Si Si20 1 0.28718600 0.88254700 0.75000000 1 Si Si21 1 0.46500400 0.62465400 0.25000000 1 Si Si22 1 0.03499600 0.12465400 0.75000000 1 Si Si23 1 0.53499600 0.37534600 0.75000000 1 Si Si24 1 0.15137500 0.46305500 0.53966400 1 Si Si25 1 0.96500400 0.87534600 0.25000000 1 Si Si26 1 0.71281400 0.11745300 0.25000000 1 Si Si27 1 0.84862500 0.53694500 0.03966400 1 Si Si28 1 0.34862500 0.96305500 0.03966400 1 Si Si29 1 0.15137500 0.46305500 0.96033600 1 Si Si30 1 0.65137500 0.03694500 0.53966400 1 Si Si31 1 0.34862500 0.96305500 0.46033600 1 Si Si32 1 0.84862500 0.53694500 0.46033600 1 Si Si33 1 0.78718600 0.61745300 0.75000000 1 Si Si34 1 0.21281400 0.38254700 0.25000000 1 Si Si35 1 0.65137500 0.03694500 0.96033600 1 " 24714,mp-24714,False,0.026460057307685858,-1.4704046526923078,1997,"# generated using pymatgen data_ZnH4(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70826921 _cell_length_b 6.70826921 _cell_length_c 9.78065951 _cell_angle_alpha 56.32518362 _cell_angle_beta 56.32518362 _cell_angle_gamma 48.52824255 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnH4(CO3)2 _chemical_formula_sum 'Zn2 H8 C4 O12' _cell_volume 261.77836956 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.57334200 0.42665800 0.25000000 1 Zn Zn1 1 0.42665800 0.57334200 0.75000000 1 H H2 1 0.35541500 0.12663500 0.34909300 1 H H3 1 0.87336500 0.64458500 0.15090700 1 H H4 1 0.49261700 0.19458200 0.14303800 1 H H5 1 0.80541800 0.50738300 0.35696200 1 H H6 1 0.50738300 0.80541800 0.85696200 1 H H7 1 0.12663500 0.35541500 0.84909300 1 H H8 1 0.64458500 0.87336500 0.65090700 1 H H9 1 0.19458200 0.49261700 0.64303800 1 C C10 1 0.12547700 0.97674600 0.14952700 1 C C11 1 0.97674600 0.12547700 0.64952700 1 C C12 1 0.87452300 0.02325400 0.85047300 1 C C13 1 0.02325400 0.87452300 0.35047300 1 O O14 1 0.60797900 0.73259900 0.75884400 1 O O15 1 0.96056200 0.22050000 0.07430800 1 O O16 1 0.26740100 0.39202100 0.74115600 1 O O17 1 0.77950000 0.03943800 0.42569200 1 O O18 1 0.73259900 0.60797900 0.25884400 1 O O19 1 0.39202100 0.26740100 0.24115600 1 O O20 1 0.19066500 0.63343000 0.42495000 1 O O21 1 0.63343000 0.19066500 0.92495000 1 O O22 1 0.22050000 0.96056200 0.57430800 1 O O23 1 0.36657000 0.80933500 0.07505000 1 O O24 1 0.03943800 0.77950000 0.92569200 1 O O25 1 0.80933500 0.36657000 0.57505000 1 " 866688,mp-866688,False,0.0,-0.9939697141427207,1997,"# generated using pymatgen data_Cs4P2PdSe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.88428300 _cell_length_b 7.72958200 _cell_length_c 10.32185299 _cell_angle_alpha 86.54174242 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4P2PdSe8 _chemical_formula_sum 'Cs8 P4 Pd2 Se16' _cell_volume 1105.72102712 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.13073600 0.82278300 0.67762800 1 Cs Cs1 1 0.63073600 0.17721700 0.82237200 1 Cs Cs2 1 0.86926400 0.17721700 0.32237200 1 Cs Cs3 1 0.36926400 0.82278300 0.17762800 1 Cs Cs4 1 0.34560700 0.27224000 0.53676100 1 Cs Cs5 1 0.84560700 0.72776000 0.96323900 1 Cs Cs6 1 0.65439300 0.72776000 0.46323900 1 Cs Cs7 1 0.15439300 0.27224000 0.03676100 1 P P8 1 0.42005500 0.76219000 0.75865800 1 P P9 1 0.92005500 0.23781000 0.74134200 1 P P10 1 0.57994500 0.23781000 0.24134200 1 P P11 1 0.07994500 0.76219000 0.25865800 1 Pd Pd12 1 0.00000000 0.50000000 0.50000000 1 Pd Pd13 1 0.50000000 0.50000000 0.00000000 1 Se Se14 1 0.07225700 0.31336600 0.67633900 1 Se Se15 1 0.57225700 0.68663400 0.82366100 1 Se Se16 1 0.92774300 0.68663400 0.32366100 1 Se Se17 1 0.42774300 0.31336600 0.17633900 1 Se Se18 1 0.39437500 0.76276300 0.54943000 1 Se Se19 1 0.89437500 0.23723700 0.95057000 1 Se Se20 1 0.60562500 0.23723700 0.45057000 1 Se Se21 1 0.10562500 0.76276300 0.04943000 1 Se Se22 1 0.14646300 0.52766400 0.36252900 1 Se Se23 1 0.64646300 0.47233600 0.13747100 1 Se Se24 1 0.85353700 0.47233600 0.63747100 1 Se Se25 1 0.35353700 0.52766400 0.86252900 1 Se Se26 1 0.37423600 0.00583300 0.83759000 1 Se Se27 1 0.87423600 0.99416700 0.66241000 1 Se Se28 1 0.62576400 0.99416700 0.16241000 1 Se Se29 1 0.12576400 0.00583300 0.33759000 1 " 13505,mp-13505,False,0.0,-0.2852993712499998,1997,"# generated using pymatgen data_CeMg2Ni9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38110810 _cell_length_b 8.38110810 _cell_length_c 8.38110845 _cell_angle_alpha 33.58860855 _cell_angle_beta 33.58860855 _cell_angle_gamma 33.58860680 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMg2Ni9 _chemical_formula_sum 'Ce1 Mg2 Ni9' _cell_volume 160.49987301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.85545500 0.85545500 0.85545500 1 Mg Mg2 1 0.14454500 0.14454500 0.14454500 1 Ni Ni3 1 0.58647200 0.08229800 0.58647200 1 Ni Ni4 1 0.08229800 0.58647200 0.58647200 1 Ni Ni5 1 0.58647200 0.58647200 0.08229800 1 Ni Ni6 1 0.41352800 0.91770200 0.41352800 1 Ni Ni7 1 0.91770200 0.41352800 0.41352800 1 Ni Ni8 1 0.33378900 0.33378900 0.33378900 1 Ni Ni9 1 0.41352800 0.41352800 0.91770200 1 Ni Ni10 1 0.50000000 0.50000000 0.50000000 1 Ni Ni11 1 0.66621100 0.66621100 0.66621100 1 " 1201867,mp-1201867,False,0.5989365365333255,-2.1919769549333328,1997,"# generated using pymatgen data_Ti3P4(NO8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.84350000 _cell_length_b 5.07787400 _cell_length_c 8.79380260 _cell_angle_alpha 86.40976267 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3P4(NO8)2 _chemical_formula_sum 'Ti6 P8 N4 O32' _cell_volume 795.21671469 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.49844500 0.76444900 0.75146400 1 Ti Ti1 1 0.99844500 0.23555100 0.24853600 1 Ti Ti2 1 0.69122100 0.45182500 0.56009300 1 Ti Ti3 1 0.19122100 0.54817500 0.43990700 1 Ti Ti4 1 0.30638700 0.06886800 0.93344300 1 Ti Ti5 1 0.80638700 0.93113200 0.06655700 1 P P6 1 0.67478400 0.92744400 0.81292900 1 P P7 1 0.17478400 0.07255600 0.18707100 1 P P8 1 0.40951600 0.54670600 0.07118400 1 P P9 1 0.90951600 0.45329400 0.92881600 1 P P10 1 0.58777500 0.95749200 0.42033800 1 P P11 1 0.08777500 0.04250800 0.57966200 1 P P12 1 0.32204200 0.61519100 0.68547200 1 P P13 1 0.82204200 0.38480900 0.31452800 1 N N14 1 0.62522600 0.41726200 0.08740300 1 N N15 1 0.12522600 0.58273800 0.91259700 1 N N16 1 0.37086400 0.05998400 0.38291700 1 N N17 1 0.87086400 0.94001600 0.61708300 1 O O18 1 0.70350200 0.70211800 0.72137800 1 O O19 1 0.20350200 0.29788200 0.27862200 1 O O20 1 0.58845500 0.88779400 0.83922800 1 O O21 1 0.08845500 0.11220600 0.16077200 1 O O22 1 0.71404700 0.90961000 0.97212100 1 O O23 1 0.21404700 0.09039000 0.02787900 1 O O24 1 0.69058400 0.20277000 0.74051500 1 O O25 1 0.19058400 0.79723000 0.25948500 1 O O26 1 0.47105300 0.61396200 0.93981200 1 O O27 1 0.97105300 0.38603800 0.06018800 1 O O28 1 0.37826700 0.26790100 0.03042800 1 O O29 1 0.87826700 0.73209900 0.96957200 1 O O30 1 0.34639600 0.75698300 0.02496700 1 O O31 1 0.84639600 0.24301700 0.97503300 1 O O32 1 0.43686100 0.55332700 0.22835300 1 O O33 1 0.93686100 0.44667300 0.77164700 1 O O34 1 0.53107300 0.88491700 0.56010400 1 O O35 1 0.03107300 0.11508300 0.43989600 1 O O36 1 0.64725500 0.72897900 0.44370900 1 O O37 1 0.14725500 0.27102100 0.55629100 1 O O38 1 0.62888800 0.21349900 0.47006300 1 O O39 1 0.12888800 0.78650100 0.52993700 1 O O40 1 0.55336700 0.98700300 0.26834800 1 O O41 1 0.05336700 0.01299700 0.73165200 1 O O42 1 0.40904400 0.62985600 0.66364100 1 O O43 1 0.90904400 0.37014400 0.33635900 1 O O44 1 0.78503800 0.41123400 0.47393000 1 O O45 1 0.28503800 0.58876600 0.52607000 1 O O46 1 0.29775400 0.88058100 0.74536100 1 O O47 1 0.79775400 0.11941900 0.25463900 1 O O48 1 0.29855600 0.37648500 0.78776300 1 O O49 1 0.79855600 0.62351500 0.21223700 1 " 568685,mp-568685,False,0.0,-0.9495310572222225,1997,"# generated using pymatgen data_TmAlRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16057000 _cell_length_b 6.81295500 _cell_length_c 7.95015700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmAlRh _chemical_formula_sum 'Tm4 Al4 Rh4' _cell_volume 225.35337095 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.25000000 0.96414200 0.32152300 1 Tm Tm1 1 0.75000000 0.53585800 0.82152300 1 Tm Tm2 1 0.25000000 0.46414200 0.17847700 1 Tm Tm3 1 0.75000000 0.03585800 0.67847700 1 Al Al4 1 0.75000000 0.63668700 0.44122900 1 Al Al5 1 0.75000000 0.13668700 0.05877100 1 Al Al6 1 0.25000000 0.36331300 0.55877100 1 Al Al7 1 0.25000000 0.86331300 0.94122900 1 Rh Rh8 1 0.75000000 0.76376100 0.12387900 1 Rh Rh9 1 0.75000000 0.26376100 0.37612100 1 Rh Rh10 1 0.25000000 0.23623900 0.87612100 1 Rh Rh11 1 0.25000000 0.73623900 0.62387900 1 " 17508,mp-17508,False,0.0,-2.6830963252857147,1997,"# generated using pymatgen data_K2Nb4Fe2O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.43258061 _cell_length_b 8.43258061 _cell_length_c 9.63593106 _cell_angle_alpha 80.02825173 _cell_angle_beta 80.02825173 _cell_angle_gamma 27.17030742 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Nb4Fe2O13 _chemical_formula_sum 'K2 Nb4 Fe2 O13' _cell_volume 307.88076707 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55123000 0.55123000 0.74932700 1 K K1 1 0.44877000 0.44877000 0.25067300 1 Nb Nb2 1 0.83610800 0.83610800 0.93606800 1 Nb Nb3 1 0.88092600 0.88092600 0.58474800 1 Nb Nb4 1 0.16389200 0.16389200 0.06393200 1 Nb Nb5 1 0.11907400 0.11907400 0.41525200 1 Fe Fe6 1 0.76314200 0.76314200 0.27499900 1 Fe Fe7 1 0.23685800 0.23685800 0.72500100 1 O O8 1 0.62448600 0.62448600 0.38649600 1 O O9 1 0.37551400 0.37551400 0.61350400 1 O O10 1 0.00000000 0.00000000 0.50000000 1 O O11 1 0.69992800 0.69992800 0.06167000 1 O O12 1 0.30007200 0.30007200 0.93833000 1 O O13 1 0.16372000 0.16372000 0.57746900 1 O O14 1 0.83628000 0.83628000 0.42253100 1 O O15 1 0.06794800 0.06794800 0.19688300 1 O O16 1 0.77713200 0.77713200 0.74305200 1 O O17 1 0.22286800 0.22286800 0.25694800 1 O O18 1 0.93205200 0.93205200 0.80311700 1 O O19 1 0.13071900 0.13071900 0.89020300 1 O O20 1 0.86928100 0.86928100 0.10979700 1 " 4434,mp-4434,False,0.009000524750000238,-3.7404036775000002,1997,"# generated using pymatgen data_TbAlO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23635300 _cell_length_b 5.37614200 _cell_length_c 7.46483400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAlO3 _chemical_formula_sum 'Tb4 Al4 O12' _cell_volume 210.14535834 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.01235700 0.05147900 0.25000000 1 Tb Tb1 1 0.51235700 0.44852100 0.75000000 1 Tb Tb2 1 0.48764300 0.55147900 0.25000000 1 Tb Tb3 1 0.98764300 0.94852100 0.75000000 1 Al Al4 1 0.50000000 0.00000000 0.00000000 1 Al Al5 1 0.00000000 0.50000000 0.00000000 1 Al Al6 1 0.00000000 0.50000000 0.50000000 1 Al Al7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.29166200 0.29198700 0.45578600 1 O O9 1 0.79166200 0.20801300 0.54421400 1 O O10 1 0.20833800 0.79198700 0.04421400 1 O O11 1 0.70833800 0.70801300 0.95578600 1 O O12 1 0.70833800 0.70801300 0.54421400 1 O O13 1 0.20833800 0.79198700 0.45578600 1 O O14 1 0.79166200 0.20801300 0.95578600 1 O O15 1 0.29166200 0.29198700 0.04421400 1 O O16 1 0.91650700 0.47888200 0.25000000 1 O O17 1 0.41650700 0.02111800 0.75000000 1 O O18 1 0.58349300 0.97888200 0.25000000 1 O O19 1 0.08349300 0.52111800 0.75000000 1 " 24635,mp-24635,False,0.0022588153260869603,-1.6332316517391297,1997,"# generated using pymatgen data_Re2Ni(H2O3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88103200 _cell_length_b 6.93151589 _cell_length_c 7.26477791 _cell_angle_alpha 63.80171277 _cell_angle_beta 69.14115318 _cell_angle_gamma 70.03102263 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2Ni(H2O3)4 _chemical_formula_sum 'Re2 Ni1 H8 O12' _cell_volume 283.42215494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.91325200 0.68118100 0.70724900 1 Re Re1 1 0.08674800 0.31881900 0.29275100 1 Ni Ni2 1 0.50000000 0.00000000 0.00000000 1 H H3 1 0.37881900 0.69489400 0.36678100 1 H H4 1 0.62118100 0.30510600 0.63321900 1 H H5 1 0.61217400 0.57833100 0.27087900 1 H H6 1 0.70864300 0.97693100 0.26428200 1 H H7 1 0.29135700 0.02306900 0.73571800 1 H H8 1 0.72341200 0.20153700 0.06310200 1 H H9 1 0.27658800 0.79846300 0.93689800 1 H H10 1 0.38782600 0.42166900 0.72912100 1 O O11 1 0.85917900 0.42891000 0.89602100 1 O O12 1 0.20126500 0.11507000 0.17872300 1 O O13 1 0.79873500 0.88493000 0.82127700 1 O O14 1 0.36301700 0.91020300 0.84688700 1 O O15 1 0.63698300 0.08979700 0.15311300 1 O O16 1 0.81099500 0.75473700 0.49152900 1 O O17 1 0.18900500 0.24526300 0.50847100 1 O O18 1 0.19173200 0.65860800 0.61908100 1 O O19 1 0.80826800 0.34139200 0.38091900 1 O O20 1 0.51291800 0.30357800 0.76654400 1 O O21 1 0.48708200 0.69642200 0.23345600 1 O O22 1 0.14082100 0.57109000 0.10397900 1 " 20295,mp-20295,False,0.0,-1.3054393007692302,1997,"# generated using pymatgen data_YbEuSi4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03530796 _cell_length_b 6.03530796 _cell_length_c 9.90045800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999955 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbEuSi4N7 _chemical_formula_sum 'Yb2 Eu2 Si8 N14' _cell_volume 312.30920887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.66666700 0.33333300 0.23661100 1 Yb Yb1 1 0.33333300 0.66666700 0.73661100 1 Eu Eu2 1 0.33333300 0.66666700 0.38127700 1 Eu Eu3 1 0.66666700 0.33333300 0.88127700 1 Si Si4 1 0.82637700 0.65275300 0.54610200 1 Si Si5 1 0.17362300 0.82637700 0.04610200 1 Si Si6 1 0.65275300 0.82637700 0.04610200 1 Si Si7 1 0.34724700 0.17362300 0.54610200 1 Si Si8 1 0.82637700 0.17362300 0.54610200 1 Si Si9 1 0.17362300 0.34724700 0.04610200 1 Si Si10 1 0.00000000 0.00000000 0.81186900 1 Si Si11 1 0.00000000 0.00000000 0.31186900 1 N N12 1 0.15158900 0.30317800 0.87409800 1 N N13 1 0.84841100 0.15158900 0.37409800 1 N N14 1 0.30317800 0.15158900 0.37409800 1 N N15 1 0.69682200 0.84841100 0.87409800 1 N N16 1 0.15158900 0.84841100 0.87409800 1 N N17 1 0.84841100 0.69682200 0.37409800 1 N N18 1 0.98081400 0.49040700 0.59289600 1 N N19 1 0.49040700 0.98081400 0.09289600 1 N N20 1 0.49040700 0.50959300 0.09289600 1 N N21 1 0.50959300 0.49040700 0.59289600 1 N N22 1 0.50959300 0.01918600 0.59289600 1 N N23 1 0.01918600 0.50959300 0.09289600 1 N N24 1 0.00000000 0.00000000 0.12346000 1 N N25 1 0.00000000 0.00000000 0.62346000 1 " 1079379,mp-1079379,False,1.094669134027777,0.21587510833333332,1997,"# generated using pymatgen data_Nb(Br3N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47695983 _cell_length_b 7.47695983 _cell_length_c 7.47695983 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb(Br3N)2 _chemical_formula_sum 'Nb1 Br6 N2' _cell_volume 295.56985924 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Br Br1 1 0.76011100 0.76011100 0.23988900 1 Br Br2 1 0.23988900 0.76011100 0.23988900 1 Br Br3 1 0.76011100 0.23988900 0.23988900 1 Br Br4 1 0.23988900 0.23988900 0.76011100 1 Br Br5 1 0.76011100 0.23988900 0.76011100 1 Br Br6 1 0.23988900 0.76011100 0.76011100 1 N N7 1 0.75000000 0.75000000 0.75000000 1 N N8 1 0.25000000 0.25000000 0.25000000 1 " 541774,mp-541774,False,0.004159131874998501,-0.8604331693750003,1997,"# generated using pymatgen data_BiAuBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.15775100 _cell_length_b 10.67193303 _cell_length_c 15.15421577 _cell_angle_alpha 103.97052656 _cell_angle_beta 95.69274306 _cell_angle_gamma 112.01361129 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiAuBr6 _chemical_formula_sum 'Bi4 Au4 Br24' _cell_volume 1160.26441190 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.60050900 0.92944400 0.61960200 1 Bi Bi1 1 0.39949100 0.07055600 0.38039800 1 Bi Bi2 1 0.97239500 0.31413700 0.87253800 1 Bi Bi3 1 0.02760500 0.68586300 0.12746200 1 Au Au4 1 0.29528000 0.62929000 0.76453800 1 Au Au5 1 0.70472000 0.37071000 0.23546200 1 Au Au6 1 0.50000000 0.50000000 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 Br Br8 1 0.61256400 0.72867700 0.74863600 1 Br Br9 1 0.38743600 0.27132300 0.25136400 1 Br Br10 1 0.26601200 0.84024000 0.73952800 1 Br Br11 1 0.73398800 0.15976000 0.26047200 1 Br Br12 1 0.97550000 0.53168300 0.77921200 1 Br Br13 1 0.02450000 0.46831700 0.22078800 1 Br Br14 1 0.32137100 0.41462700 0.78753400 1 Br Br15 1 0.67862900 0.58537300 0.21246600 1 Br Br16 1 0.69430700 0.37029400 0.50624200 1 Br Br17 1 0.30569300 0.62970600 0.49375800 1 Br Br18 1 0.76830800 0.72288900 0.52262500 1 Br Br19 1 0.23169200 0.27711100 0.47737500 1 Br Br20 1 0.78027800 0.10158400 0.97033700 1 Br Br21 1 0.21972200 0.89841600 0.02966300 1 Br Br22 1 0.76307700 0.80140700 0.03372800 1 Br Br23 1 0.23692300 0.19859300 0.96627200 1 Br Br24 1 0.61344300 0.18625300 0.74431600 1 Br Br25 1 0.38655700 0.81374700 0.25568400 1 Br Br26 1 0.96159600 0.05306600 0.72295600 1 Br Br27 1 0.03840400 0.94693400 0.27704400 1 Br Br28 1 0.73542200 0.04857600 0.48272700 1 Br Br29 1 0.26457800 0.95142400 0.51727300 1 Br Br30 1 0.75565700 0.43517100 0.97434200 1 Br Br31 1 0.24434300 0.56482900 0.02565800 1 " 568796,mp-568796,False,0.0008217915000008347,-1.8290639364999997,1997,"# generated using pymatgen data_RbYbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67126900 _cell_length_b 10.63430000 _cell_length_c 17.50834000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbYbI3 _chemical_formula_sum 'Rb4 Yb4 I12' _cell_volume 869.73862385 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.57316000 0.17894000 1 Rb Rb1 1 0.25000000 0.42684000 0.82106000 1 Rb Rb2 1 0.25000000 0.92684000 0.67894000 1 Rb Rb3 1 0.75000000 0.07316000 0.32106000 1 Yb Yb4 1 0.75000000 0.33183000 0.55445600 1 Yb Yb5 1 0.75000000 0.83183000 0.94554400 1 Yb Yb6 1 0.25000000 0.16817000 0.05445600 1 Yb Yb7 1 0.25000000 0.66817000 0.44554400 1 I I8 1 0.25000000 0.01827500 0.89668000 1 I I9 1 0.75000000 0.20488800 0.71159500 1 I I10 1 0.75000000 0.70488800 0.78840500 1 I I11 1 0.25000000 0.66625500 0.01103300 1 I I12 1 0.25000000 0.29511200 0.21159500 1 I I13 1 0.75000000 0.33374500 0.98896700 1 I I14 1 0.25000000 0.51827500 0.60332000 1 I I15 1 0.75000000 0.83374500 0.51103300 1 I I16 1 0.75000000 0.98172500 0.10332000 1 I I17 1 0.75000000 0.48172500 0.39668000 1 I I18 1 0.25000000 0.16625500 0.48896700 1 I I19 1 0.25000000 0.79511200 0.28840500 1 " 17489,mp-17489,False,0.0,-1.474254964761906,1997,"# generated using pymatgen data_Co7(AsO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.52989221 _cell_length_b 10.52989221 _cell_length_c 10.52989221 _cell_angle_alpha 147.34140177 _cell_angle_beta 132.01205514 _cell_angle_gamma 59.25701313 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co7(AsO6)2 _chemical_formula_sum 'Co14 As4 O24' _cell_volume 464.12644910 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.79908100 0.42823100 0.37085100 1 Co Co1 1 0.16186500 0.66186500 0.00000000 1 Co Co2 1 0.16186500 0.16186500 0.50000000 1 Co Co3 1 0.81647500 0.83612800 0.98034600 1 Co Co4 1 0.83813500 0.83813500 0.50000000 1 Co Co5 1 0.18352500 0.16387200 0.01965400 1 Co Co6 1 0.20091900 0.57176900 0.62914900 1 Co Co7 1 0.64421800 0.66387200 0.98034600 1 Co Co8 1 0.00000000 0.00000000 0.50000000 1 Co Co9 1 0.83813500 0.33813500 0.00000000 1 Co Co10 1 0.35578200 0.33612800 0.01965400 1 Co Co11 1 0.44262000 0.07176900 0.37085100 1 Co Co12 1 0.55738000 0.92823100 0.62914900 1 Co Co13 1 0.00000000 0.50000000 0.00000000 1 As As14 1 0.37242500 0.75000000 0.62242500 1 As As15 1 0.62757500 0.25000000 0.37757500 1 As As16 1 0.00000000 0.00000000 0.00000000 1 As As17 1 0.50000000 0.50000000 0.00000000 1 O O18 1 0.92193300 0.14570700 0.21578500 1 O O19 1 0.74125400 0.00783400 0.24908800 1 O O20 1 0.74125400 0.49216600 0.73342100 1 O O21 1 0.72824500 0.50920000 0.21904600 1 O O22 1 0.42992200 0.20614800 0.78421500 1 O O23 1 0.20984600 0.99080000 0.21904600 1 O O24 1 0.25874600 0.99216600 0.75091200 1 O O25 1 0.42992200 0.64570700 0.22377400 1 O O26 1 0.92193300 0.70614800 0.77622600 1 O O27 1 0.94669400 0.16913000 0.77756400 1 O O28 1 0.89156600 0.66913000 0.22243600 1 O O29 1 0.57007800 0.79385200 0.21578500 1 O O30 1 0.07806700 0.85429300 0.78421500 1 O O31 1 0.27175500 0.49080000 0.78095400 1 O O32 1 0.56406600 0.82881500 0.73525100 1 O O33 1 0.59356400 0.32881500 0.26474900 1 O O34 1 0.25874600 0.50783400 0.26657900 1 O O35 1 0.43593400 0.17118500 0.26474900 1 O O36 1 0.40643600 0.67118500 0.73525100 1 O O37 1 0.07806700 0.29385200 0.22377400 1 O O38 1 0.05330600 0.83087000 0.22243600 1 O O39 1 0.79015400 0.00920000 0.78095400 1 O O40 1 0.57007800 0.35429300 0.77622600 1 O O41 1 0.10843400 0.33087000 0.77756400 1 " 541773,mp-541773,False,0.016423104924241372,-2.770342189600313,1997,"# generated using pymatgen data_Na2VCuF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29970100 _cell_length_b 7.63846900 _cell_length_c 10.51504600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2VCuF7 _chemical_formula_sum 'Na8 V4 Cu4 F28' _cell_volume 586.30361087 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.50000000 0.00000000 1 Na Na1 1 0.50000000 0.50000000 0.00000000 1 Na Na2 1 0.00000000 0.00000000 0.50000000 1 Na Na3 1 0.50000000 0.00000000 0.50000000 1 Na Na4 1 0.25000000 0.22292500 0.76066400 1 Na Na5 1 0.75000000 0.77707500 0.23933600 1 Na Na6 1 0.75000000 0.72292500 0.73933600 1 Na Na7 1 0.25000000 0.27707500 0.26066400 1 V V8 1 0.25000000 0.72630800 0.76164000 1 V V9 1 0.75000000 0.27369200 0.23836000 1 V V10 1 0.75000000 0.22630800 0.73836000 1 V V11 1 0.25000000 0.77369200 0.26164000 1 Cu Cu12 1 0.00000000 0.00000000 0.00000000 1 Cu Cu13 1 0.50000000 0.00000000 0.00000000 1 Cu Cu14 1 0.00000000 0.50000000 0.50000000 1 Cu Cu15 1 0.50000000 0.50000000 0.50000000 1 F F16 1 0.25000000 0.08518900 0.99027300 1 F F17 1 0.75000000 0.91481100 0.00972700 1 F F18 1 0.75000000 0.58518900 0.50972700 1 F F19 1 0.25000000 0.41481100 0.49027300 1 F F20 1 0.25000000 0.95448300 0.67041900 1 F F21 1 0.75000000 0.04551700 0.32958100 1 F F22 1 0.75000000 0.45448300 0.82958100 1 F F23 1 0.25000000 0.54551700 0.17041900 1 F F24 1 0.25000000 0.49286800 0.84741600 1 F F25 1 0.75000000 0.50713200 0.15258400 1 F F26 1 0.75000000 0.99286800 0.65258400 1 F F27 1 0.25000000 0.00713200 0.34741600 1 F F28 1 0.95204100 0.16451200 0.85257400 1 F F29 1 0.45204100 0.83548800 0.14742600 1 F F30 1 0.04795900 0.66451200 0.64742600 1 F F31 1 0.54795900 0.33548800 0.35257400 1 F F32 1 0.04795900 0.83548800 0.14742600 1 F F33 1 0.54795900 0.16451200 0.85257400 1 F F34 1 0.95204100 0.33548800 0.35257400 1 F F35 1 0.45204100 0.66451200 0.64742600 1 F F36 1 0.05030800 0.77923100 0.88109800 1 F F37 1 0.55030800 0.22076900 0.11890200 1 F F38 1 0.94969200 0.27923100 0.61890200 1 F F39 1 0.44969200 0.72076900 0.38109800 1 F F40 1 0.94969200 0.22076900 0.11890200 1 F F41 1 0.44969200 0.77923100 0.88109800 1 F F42 1 0.05030800 0.72076900 0.38109800 1 F F43 1 0.55030800 0.27923100 0.61890200 1 " 1180644,mp-1180644,False,0.5152236367777787,-0.9826023901851855,1997,"# generated using pymatgen data_Li2SnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73922400 _cell_length_b 3.71203100 _cell_length_c 10.44076542 _cell_angle_alpha 72.91636293 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2SnO6 _chemical_formula_sum 'Li4 Sn2 O12' _cell_volume 212.61754395 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.49775600 0.48789200 0.14905700 1 Li Li1 1 0.00224400 0.48789200 0.64905700 1 Li Li2 1 0.50224400 0.51210800 0.85094300 1 Li Li3 1 0.99775600 0.51210800 0.35094300 1 Sn Sn4 1 0.50000000 0.00000000 0.50000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.59967700 0.46067500 0.33675100 1 O O7 1 0.90032300 0.46067500 0.83675100 1 O O8 1 0.40032300 0.53932500 0.66324900 1 O O9 1 0.09967700 0.53932500 0.16324900 1 O O10 1 0.80077100 0.72636900 0.46652000 1 O O11 1 0.69922900 0.72636900 0.96652000 1 O O12 1 0.19922900 0.27363100 0.53348000 1 O O13 1 0.30077100 0.27363100 0.03348000 1 O O14 1 0.29696500 0.78529800 0.36972200 1 O O15 1 0.20303500 0.78529800 0.86972200 1 O O16 1 0.70303500 0.21470200 0.63027800 1 O O17 1 0.79696500 0.21470200 0.13027800 1 " 541772,mp-541772,False,0.0,-0.46931688785714293,1997,"# generated using pymatgen data_Bi4RuBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.89371078 _cell_length_b 8.89371078 _cell_length_c 11.06048907 _cell_angle_alpha 53.03683430 _cell_angle_beta 53.03683430 _cell_angle_gamma 45.50598761 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi4RuBr2 _chemical_formula_sum 'Bi8 Ru2 Br4' _cell_volume 473.15176904 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.44543400 0.44543400 0.36790400 1 Bi Bi1 1 0.55456600 0.55456600 0.63209600 1 Bi Bi2 1 0.33640000 0.33640000 0.71967100 1 Bi Bi3 1 0.66360000 0.66360000 0.28032900 1 Bi Bi4 1 0.82818700 0.82818700 0.56883700 1 Bi Bi5 1 0.17181300 0.17181300 0.43116300 1 Bi Bi6 1 0.08613200 0.08613200 0.22282500 1 Bi Bi7 1 0.91386800 0.91386800 0.77717500 1 Ru Ru8 1 0.20902600 0.79097400 0.50000000 1 Ru Ru9 1 0.79097400 0.20902600 0.50000000 1 Br Br10 1 0.89427000 0.89427000 0.24270200 1 Br Br11 1 0.10573000 0.10573000 0.75729800 1 Br Br12 1 0.67831800 0.67831800 0.93006900 1 Br Br13 1 0.32168200 0.32168200 0.06993100 1 " 1197018,mp-1197018,False,0.14611278055556642,-2.4571536438888892,1997,"# generated using pymatgen data_Al2GeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72579200 _cell_length_b 8.70781000 _cell_length_c 9.37170000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2GeO6 _chemical_formula_sum 'Al8 Ge4 O24' _cell_volume 385.65762730 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.09726100 0.58101100 0.12793200 1 Al Al1 1 0.40273900 0.91898900 0.62793200 1 Al Al2 1 0.90273900 0.08101100 0.87206800 1 Al Al3 1 0.59726100 0.41898900 0.37206800 1 Al Al4 1 0.90273900 0.41898900 0.87206800 1 Al Al5 1 0.59726100 0.08101100 0.37206800 1 Al Al6 1 0.09726100 0.91898900 0.12793200 1 Al Al7 1 0.40273900 0.58101100 0.62793200 1 Ge Ge8 1 0.59843200 0.75000000 0.93656600 1 Ge Ge9 1 0.90156800 0.75000000 0.43656600 1 Ge Ge10 1 0.40156800 0.25000000 0.06343400 1 Ge Ge11 1 0.09843200 0.25000000 0.56343400 1 O O12 1 0.27611100 0.75000000 0.03439100 1 O O13 1 0.22388900 0.75000000 0.53439100 1 O O14 1 0.72388900 0.25000000 0.96560900 1 O O15 1 0.77611100 0.25000000 0.46560900 1 O O16 1 0.95937900 0.75000000 0.24794500 1 O O17 1 0.54062100 0.75000000 0.74794500 1 O O18 1 0.04062100 0.25000000 0.75205500 1 O O19 1 0.45937900 0.25000000 0.25205500 1 O O20 1 0.79335300 0.58560200 0.99057500 1 O O21 1 0.70664700 0.91439800 0.49057500 1 O O22 1 0.20664700 0.08560200 0.00942500 1 O O23 1 0.29335300 0.41439800 0.50942500 1 O O24 1 0.20664700 0.41439800 0.00942500 1 O O25 1 0.29335300 0.08560200 0.50942500 1 O O26 1 0.79335300 0.91439800 0.99057500 1 O O27 1 0.70664700 0.58560200 0.49057500 1 O O28 1 0.38934400 0.54580200 0.25467400 1 O O29 1 0.11065600 0.95419800 0.75467400 1 O O30 1 0.61065600 0.04580200 0.74532600 1 O O31 1 0.88934400 0.45419800 0.24532600 1 O O32 1 0.61065600 0.45419800 0.74532600 1 O O33 1 0.88934400 0.04580200 0.24532600 1 O O34 1 0.38934400 0.95419800 0.25467400 1 O O35 1 0.11065600 0.54580200 0.75467400 1 " 6181,mp-6181,False,0.015729100208333513,-0.9999184742564662,1997,"# generated using pymatgen data_NaNb(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.67046718 _cell_length_b 9.67046718 _cell_length_c 7.67298600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.36923346 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaNb(CuS2)2 _chemical_formula_sum 'Na2 Nb2 Cu4 S8' _cell_volume 397.41352069 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66314200 0.00259200 0.25000000 1 Na Na1 1 0.00259200 0.66314200 0.75000000 1 Nb Nb2 1 0.88723400 0.66727100 0.25000000 1 Nb Nb3 1 0.66727100 0.88723400 0.75000000 1 Cu Cu4 1 0.76126400 0.76126400 0.00000000 1 Cu Cu5 1 0.76126400 0.76126400 0.50000000 1 Cu Cu6 1 0.37903500 0.17088900 0.25000000 1 Cu Cu7 1 0.17088900 0.37903500 0.75000000 1 S S8 1 0.23946500 0.82726100 0.25000000 1 S S9 1 0.82726100 0.23946500 0.75000000 1 S S10 1 0.63293500 0.42484200 0.00740800 1 S S11 1 0.42484200 0.63293500 0.99259200 1 S S12 1 0.00450900 0.01271600 0.75000000 1 S S13 1 0.01271600 0.00450900 0.25000000 1 S S14 1 0.42484200 0.63293500 0.50740800 1 S S15 1 0.63293500 0.42484200 0.49259200 1 " 1181338,mp-1181338,False,0.465212955340907,-0.8068178027272723,1997,"# generated using pymatgen data_FePb2Cl3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10937400 _cell_length_b 6.93036600 _cell_length_c 9.85097649 _cell_angle_alpha 71.66655636 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePb2Cl3O5 _chemical_formula_sum 'Fe2 Pb4 Cl6 O10' _cell_volume 395.92153884 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.99588800 0.50337300 0.50021900 1 Fe Fe1 1 0.49588800 0.49662700 0.49978100 1 Pb Pb2 1 0.74224800 0.89379000 0.26999700 1 Pb Pb3 1 0.24224800 0.10621000 0.73000300 1 Pb Pb4 1 0.75061300 0.41831400 0.22106400 1 Pb Pb5 1 0.25061300 0.58168600 0.77893600 1 Cl Cl6 1 0.70798100 0.88897600 0.02021400 1 Cl Cl7 1 0.20798100 0.11102400 0.97978600 1 Cl Cl8 1 0.67870700 0.42140700 0.96969400 1 Cl Cl9 1 0.17870700 0.57859300 0.03030600 1 Cl Cl10 1 0.91812400 0.89148800 0.69154000 1 Cl Cl11 1 0.41812400 0.10851200 0.30846000 1 O O12 1 0.01101800 0.39140700 0.70403000 1 O O13 1 0.51101800 0.60859300 0.29597000 1 O O14 1 0.97793800 0.62379300 0.29568300 1 O O15 1 0.47793800 0.37620700 0.70431700 1 O O16 1 0.24013800 0.31745000 0.49279500 1 O O17 1 0.74013800 0.68255000 0.50720500 1 O O18 1 0.74737700 0.33395000 0.48826700 1 O O19 1 0.24737700 0.66605000 0.51173300 1 O O20 1 0.43776800 0.85440400 0.72656200 1 O O21 1 0.93776800 0.14559600 0.27343800 1 " 866660,mp-866660,False,0.0,-0.8314869599583332,1997,"# generated using pymatgen data_K3P2AuSe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33585665 _cell_length_b 7.33585665 _cell_length_c 18.90989052 _cell_angle_alpha 86.87852584 _cell_angle_beta 86.87852584 _cell_angle_gamma 120.95976921 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3P2AuSe8 _chemical_formula_sum 'K6 P4 Au2 Se16' _cell_volume 867.30326730 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.49926600 0.36126200 0.10564900 1 K K1 1 0.36126200 0.49926600 0.60564900 1 K K2 1 0.89362500 0.67990700 0.75426500 1 K K3 1 0.67990700 0.89362500 0.25426500 1 K K4 1 0.58046500 0.03276300 0.89828700 1 K K5 1 0.03276300 0.58046500 0.39828700 1 P P6 1 0.30506100 0.43238700 0.87634600 1 P P7 1 0.43238700 0.30506100 0.37634600 1 P P8 1 0.21586100 0.68005800 0.12440200 1 P P9 1 0.68005800 0.21586100 0.62440200 1 Au Au10 1 0.04718000 0.95087900 0.99928900 1 Au Au11 1 0.95087900 0.04718000 0.49928900 1 Se Se12 1 0.49214700 0.17515100 0.72369200 1 Se Se13 1 0.17515100 0.49214700 0.22369200 1 Se Se14 1 0.07789000 0.07405900 0.87344600 1 Se Se15 1 0.07405900 0.07789000 0.37344600 1 Se Se16 1 0.34597600 0.63454800 0.78050900 1 Se Se17 1 0.63454800 0.34597600 0.28050900 1 Se Se18 1 0.60155300 0.51040400 0.92094800 1 Se Se19 1 0.51040400 0.60155300 0.42094800 1 Se Se20 1 0.10274000 0.54180900 0.93932400 1 Se Se21 1 0.54180900 0.10274000 0.43932400 1 Se Se22 1 0.04969400 0.38740100 0.05845500 1 Se Se23 1 0.38740100 0.04969400 0.55845500 1 Se Se24 1 0.54488100 0.91350100 0.08397800 1 Se Se25 1 0.91350100 0.54488100 0.58397800 1 Se Se26 1 0.00348400 0.82283200 0.12511000 1 Se Se27 1 0.82283200 0.00348400 0.62511000 1 " 1181407,mp-1181407,False,0.28910323111111325,-1.9762257855555552,1997,"# generated using pymatgen data_Gd(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50597077 _cell_length_b 8.50597077 _cell_length_c 4.87390600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 125.27341453 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd(CO3)2 _chemical_formula_sum 'Gd2 C4 O12' _cell_volume 287.89287159 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.21133600 0.79610100 0.50000000 1 Gd Gd1 1 0.79610100 0.21133600 0.50000000 1 C C2 1 0.10969000 0.10969000 0.50000000 1 C C3 1 0.89759200 0.89759200 0.50000000 1 C C4 1 0.58460800 0.03237600 0.00000000 1 C C5 1 0.03237600 0.58460800 0.00000000 1 O O6 1 0.10008400 0.25119200 0.50000000 1 O O7 1 0.25119200 0.10008400 0.50000000 1 O O8 1 0.75641200 0.90733400 0.50000000 1 O O9 1 0.90733400 0.75641200 0.50000000 1 O O10 1 0.49848100 0.99208500 0.76594000 1 O O11 1 0.99208500 0.49848100 0.23406000 1 O O12 1 0.49848100 0.99208500 0.23406000 1 O O13 1 0.99208500 0.49848100 0.76594000 1 O O14 1 0.77111700 0.12976600 0.00000000 1 O O15 1 0.12976600 0.77111700 0.00000000 1 O O16 1 0.63826300 0.37569600 0.50000000 1 O O17 1 0.37569600 0.63826300 0.50000000 1 " 541771,mp-541771,False,0.0,-0.322097907142857,1997,"# generated using pymatgen data_Bi4RuI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.46095549 _cell_length_b 9.46095549 _cell_length_c 9.46095549 _cell_angle_alpha 97.60273115 _cell_angle_beta 97.60273115 _cell_angle_gamma 137.34041105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi4RuI2 _chemical_formula_sum 'Bi8 Ru2 I4' _cell_volume 534.55040667 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.16234100 0.94170900 0.10405100 1 Bi Bi1 1 0.05829100 0.16234100 0.22063200 1 Bi Bi2 1 0.94170900 0.83765900 0.77936800 1 Bi Bi3 1 0.83765900 0.05829100 0.89594900 1 Bi Bi4 1 0.58519700 0.32769500 0.91289200 1 Bi Bi5 1 0.67230500 0.58519700 0.25750200 1 Bi Bi6 1 0.32769500 0.41480300 0.74249800 1 Bi Bi7 1 0.41480300 0.67230500 0.08710800 1 Ru Ru8 1 0.29047800 0.29047800 0.00000000 1 Ru Ru9 1 0.70952200 0.70952200 0.00000000 1 I I10 1 0.83723400 0.38432700 0.22156100 1 I I11 1 0.61567300 0.83723400 0.45290700 1 I I12 1 0.38432700 0.16276600 0.54709300 1 I I13 1 0.16276600 0.61567300 0.77843900 1 " 866664,mp-866664,False,0.0,-1.8790787803761906,1997,"# generated using pymatgen data_K8Zr6BBr20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.68309401 _cell_length_b 11.68309401 _cell_length_c 11.68309401 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K8Zr6BBr20 _chemical_formula_sum 'K8 Zr6 B1 Br20' _cell_volume 1127.60921467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.08090400 0.63969900 0.63969900 1 K K1 1 0.63969900 0.08090400 0.63969900 1 K K2 1 0.63969900 0.63969900 0.08090400 1 K K3 1 0.63969900 0.63969900 0.63969900 1 K K4 1 0.36030100 0.91909600 0.36030100 1 K K5 1 0.91909600 0.36030100 0.36030100 1 K K6 1 0.36030100 0.36030100 0.91909600 1 K K7 1 0.36030100 0.36030100 0.36030100 1 Zr Zr8 1 0.85902900 0.85902900 0.14097100 1 Zr Zr9 1 0.85902900 0.14097100 0.85902900 1 Zr Zr10 1 0.14097100 0.14097100 0.85902900 1 Zr Zr11 1 0.14097100 0.85902900 0.14097100 1 Zr Zr12 1 0.14097100 0.85902900 0.85902900 1 Zr Zr13 1 0.85902900 0.14097100 0.14097100 1 B B14 1 0.00000000 0.00000000 0.00000000 1 Br Br15 1 0.67088800 0.32911200 0.00000000 1 Br Br16 1 0.00000000 0.67088800 0.00000000 1 Br Br17 1 0.00000000 0.00000000 0.67088800 1 Br Br18 1 0.67088800 0.00000000 0.32911200 1 Br Br19 1 0.32911200 0.67088800 0.00000000 1 Br Br20 1 0.32911200 0.00000000 0.67088800 1 Br Br21 1 0.00000000 0.00000000 0.32911200 1 Br Br22 1 0.00000000 0.32911200 0.00000000 1 Br Br23 1 0.00000000 0.67088800 0.32911200 1 Br Br24 1 0.67088800 0.00000000 0.00000000 1 Br Br25 1 0.00000000 0.32911200 0.67088800 1 Br Br26 1 0.32911200 0.00000000 0.00000000 1 Br Br27 1 0.68245900 0.68245900 0.31754100 1 Br Br28 1 0.68245900 0.31754100 0.68245900 1 Br Br29 1 0.31754100 0.31754100 0.68245900 1 Br Br30 1 0.31754100 0.68245900 0.31754100 1 Br Br31 1 0.31754100 0.68245900 0.68245900 1 Br Br32 1 0.68245900 0.31754100 0.31754100 1 Br Br33 1 0.75000000 0.75000000 0.75000000 1 Br Br34 1 0.25000000 0.25000000 0.25000000 1 " 866637,mp-866637,False,0.0,-0.9303054666190472,1997,"# generated using pymatgen data_KPPdS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76130000 _cell_length_b 8.76130000 _cell_length_c 10.74041100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPPdS4 _chemical_formula_sum 'K4 P4 Pd4 S16' _cell_volume 824.43800491 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.75000000 1 K K1 1 0.50000000 0.00000000 0.75000000 1 K K2 1 0.50000000 0.00000000 0.25000000 1 K K3 1 0.00000000 0.50000000 0.25000000 1 P P4 1 0.74893800 0.74893800 0.00000000 1 P P5 1 0.25106200 0.25106200 0.00000000 1 P P6 1 0.24893800 0.75106200 0.50000000 1 P P7 1 0.75106200 0.24893800 0.50000000 1 Pd Pd8 1 0.50000000 0.50000000 0.50000000 1 Pd Pd9 1 0.00000000 0.00000000 0.00000000 1 Pd Pd10 1 0.50000000 0.50000000 0.00000000 1 Pd Pd11 1 0.00000000 0.00000000 0.50000000 1 S S12 1 0.35746000 0.35746000 0.14641500 1 S S13 1 0.64254000 0.64254000 0.14641500 1 S S14 1 0.14254000 0.85746000 0.35358500 1 S S15 1 0.85746000 0.14254000 0.35358500 1 S S16 1 0.64254000 0.64254000 0.85358500 1 S S17 1 0.35746000 0.35746000 0.85358500 1 S S18 1 0.14254000 0.85746000 0.64641500 1 S S19 1 0.85746000 0.14254000 0.64641500 1 S S20 1 0.51695800 0.23236800 0.50000000 1 S S21 1 0.48304200 0.76763200 0.50000000 1 S S22 1 0.98304200 0.73236800 0.00000000 1 S S23 1 0.01695800 0.26763200 0.00000000 1 S S24 1 0.76763200 0.48304200 0.50000000 1 S S25 1 0.23236800 0.51695800 0.50000000 1 S S26 1 0.26763200 0.01695800 0.00000000 1 S S27 1 0.73236800 0.98304200 0.00000000 1 " 6982,mp-6982,False,0.04068250095238124,-0.5780875513888889,1997,"# generated using pymatgen data_ErB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82358595 _cell_length_b 5.82358595 _cell_length_c 5.82358595 _cell_angle_alpha 142.03847992 _cell_angle_beta 142.03847992 _cell_angle_gamma 54.77084055 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErB2Rh2C _chemical_formula_sum 'Er1 B2 Rh2 C1' _cell_volume 74.20748043 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.35562200 0.35562200 0.00000000 1 B B2 1 0.64437800 0.64437800 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 640315,mp-640315,False,0.0,-0.1978792737681158,1997,"# generated using pymatgen data_Y(Zn10Ru)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.09901360 _cell_length_b 10.09901360 _cell_length_c 10.09901360 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(Zn10Ru)2 _chemical_formula_sum 'Y2 Zn40 Ru4' _cell_volume 728.31939175 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.50000000 0.50000000 1 Y Y1 1 0.75000000 0.75000000 0.75000000 1 Zn Zn2 1 0.29962500 0.29962500 0.83211500 1 Zn Zn3 1 0.29962500 0.56863600 0.83211500 1 Zn Zn4 1 0.95037500 0.68136400 0.95037500 1 Zn Zn5 1 0.95037500 0.41788500 0.95037500 1 Zn Zn6 1 0.29962500 0.29962500 0.56863600 1 Zn Zn7 1 0.95037500 0.95037500 0.41788500 1 Zn Zn8 1 0.12500000 0.62500000 0.62500000 1 Zn Zn9 1 0.38638400 0.11361600 0.11361600 1 Zn Zn10 1 0.62500000 0.12500000 0.62500000 1 Zn Zn11 1 0.56863600 0.29962500 0.83211500 1 Zn Zn12 1 0.95037500 0.41788500 0.68136400 1 Zn Zn13 1 0.11361600 0.38638400 0.11361600 1 Zn Zn14 1 0.29962500 0.83211500 0.56863600 1 Zn Zn15 1 0.41788500 0.68136400 0.95037500 1 Zn Zn16 1 0.38638400 0.38638400 0.11361600 1 Zn Zn17 1 0.13638400 0.86361600 0.86361600 1 Zn Zn18 1 0.83211500 0.56863600 0.29962500 1 Zn Zn19 1 0.56863600 0.29962500 0.29962500 1 Zn Zn20 1 0.56863600 0.83211500 0.29962500 1 Zn Zn21 1 0.38638400 0.11361600 0.38638400 1 Zn Zn22 1 0.83211500 0.29962500 0.56863600 1 Zn Zn23 1 0.29962500 0.56863600 0.29962500 1 Zn Zn24 1 0.68136400 0.95037500 0.95037500 1 Zn Zn25 1 0.86361600 0.86361600 0.13638400 1 Zn Zn26 1 0.62500000 0.62500000 0.12500000 1 Zn Zn27 1 0.11361600 0.11361600 0.38638400 1 Zn Zn28 1 0.86361600 0.13638400 0.13638400 1 Zn Zn29 1 0.95037500 0.95037500 0.68136400 1 Zn Zn30 1 0.68136400 0.41788500 0.95037500 1 Zn Zn31 1 0.13638400 0.13638400 0.86361600 1 Zn Zn32 1 0.62500000 0.62500000 0.62500000 1 Zn Zn33 1 0.95037500 0.68136400 0.41788500 1 Zn Zn34 1 0.68136400 0.95037500 0.41788500 1 Zn Zn35 1 0.11361600 0.38638400 0.38638400 1 Zn Zn36 1 0.86361600 0.13638400 0.86361600 1 Zn Zn37 1 0.83211500 0.29962500 0.29962500 1 Zn Zn38 1 0.13638400 0.86361600 0.13638400 1 Zn Zn39 1 0.41788500 0.95037500 0.68136400 1 Zn Zn40 1 0.29962500 0.83211500 0.29962500 1 Zn Zn41 1 0.41788500 0.95037500 0.95037500 1 Ru Ru42 1 0.12500000 0.62500000 0.12500000 1 Ru Ru43 1 0.12500000 0.12500000 0.62500000 1 Ru Ru44 1 0.12500000 0.12500000 0.12500000 1 Ru Ru45 1 0.62500000 0.12500000 0.12500000 1 " 643471,mp-643471,False,0.2522561353461539,-1.8272464320512813,1997,"# generated using pymatgen data_Ba2Y(Cu2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.67907177 _cell_length_b 13.67907177 _cell_length_c 3.96429300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 164.07711151 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Y(Cu2O3)2 _chemical_formula_sum 'Ba2 Y1 Cu4 O6' _cell_volume 203.50426094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.64271000 0.35729000 0.50000000 1 Ba Ba1 1 0.35729000 0.64271000 0.50000000 1 Y Y2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.21092700 0.78907300 0.00000000 1 Cu Cu4 1 0.78907300 0.21092700 0.00000000 1 Cu Cu5 1 0.06042200 0.93957800 0.00000000 1 Cu Cu6 1 0.93957800 0.06042200 0.00000000 1 O O7 1 0.13904600 0.86095400 0.00000000 1 O O8 1 0.86095400 0.13904600 0.00000000 1 O O9 1 0.05220900 0.94779100 0.50000000 1 O O10 1 0.94779100 0.05220900 0.50000000 1 O O11 1 0.71714900 0.28285100 0.00000000 1 O O12 1 0.28285100 0.71714900 0.00000000 1 " 14560,mp-14560,False,0.07550975922728043,-3.451597176590909,1997,"# generated using pymatgen data_Ca2Ta2O6F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35679552 _cell_length_b 7.35679552 _cell_length_c 7.35679552 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Ta2O6F _chemical_formula_sum 'Ca4 Ta4 O12 F2' _cell_volume 281.54709946 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.12500000 0.12500000 0.62500000 1 Ca Ca1 1 0.12500000 0.62500000 0.12500000 1 Ca Ca2 1 0.62500000 0.12500000 0.12500000 1 Ca Ca3 1 0.12500000 0.12500000 0.12500000 1 Ta Ta4 1 0.62500000 0.62500000 0.12500000 1 Ta Ta5 1 0.62500000 0.12500000 0.62500000 1 Ta Ta6 1 0.12500000 0.62500000 0.62500000 1 Ta Ta7 1 0.62500000 0.62500000 0.62500000 1 O O8 1 0.29015200 0.29015200 0.70984800 1 O O9 1 0.70984800 0.70984800 0.29015200 1 O O10 1 0.95984800 0.54015200 0.54015200 1 O O11 1 0.70984800 0.29015200 0.29015200 1 O O12 1 0.54015200 0.95984800 0.54015200 1 O O13 1 0.54015200 0.54015200 0.95984800 1 O O14 1 0.29015200 0.70984800 0.70984800 1 O O15 1 0.95984800 0.54015200 0.95984800 1 O O16 1 0.54015200 0.95984800 0.95984800 1 O O17 1 0.70984800 0.29015200 0.70984800 1 O O18 1 0.29015200 0.70984800 0.29015200 1 O O19 1 0.95984800 0.95984800 0.54015200 1 F F20 1 0.25000000 0.25000000 0.25000000 1 F F21 1 0.00000000 0.00000000 0.00000000 1 " 12817,mp-12817,False,0.0,-0.13425579956521716,1997,"# generated using pymatgen data_Tb(Zn10Fe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.95280513 _cell_length_b 9.95280513 _cell_length_c 9.95280513 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(Zn10Fe)2 _chemical_formula_sum 'Tb2 Zn40 Fe4' _cell_volume 697.14241264 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.75000000 0.75000000 0.75000000 1 Tb Tb1 1 0.50000000 0.50000000 0.50000000 1 Zn Zn2 1 0.62500000 0.62500000 0.62500000 1 Zn Zn3 1 0.12500000 0.62500000 0.62500000 1 Zn Zn4 1 0.29810100 0.56907400 0.83472400 1 Zn Zn5 1 0.95189900 0.95189900 0.68092600 1 Zn Zn6 1 0.68092600 0.41527600 0.95189900 1 Zn Zn7 1 0.95189900 0.41527600 0.95189900 1 Zn Zn8 1 0.41527600 0.95189900 0.68092600 1 Zn Zn9 1 0.41527600 0.95189900 0.95189900 1 Zn Zn10 1 0.68092600 0.95189900 0.95189900 1 Zn Zn11 1 0.83472400 0.56907400 0.29810100 1 Zn Zn12 1 0.29810100 0.56907400 0.29810100 1 Zn Zn13 1 0.56907400 0.29810100 0.83472400 1 Zn Zn14 1 0.29810100 0.29810100 0.83472400 1 Zn Zn15 1 0.56907400 0.83472400 0.29810100 1 Zn Zn16 1 0.83472400 0.29810100 0.56907400 1 Zn Zn17 1 0.29810100 0.29810100 0.56907400 1 Zn Zn18 1 0.29810100 0.83472400 0.29810100 1 Zn Zn19 1 0.68092600 0.95189900 0.41527600 1 Zn Zn20 1 0.95189900 0.95189900 0.41527600 1 Zn Zn21 1 0.95189900 0.41527600 0.68092600 1 Zn Zn22 1 0.95189900 0.68092600 0.41527600 1 Zn Zn23 1 0.41527600 0.68092600 0.95189900 1 Zn Zn24 1 0.95189900 0.68092600 0.95189900 1 Zn Zn25 1 0.83472400 0.29810100 0.29810100 1 Zn Zn26 1 0.56907400 0.29810100 0.29810100 1 Zn Zn27 1 0.29810100 0.83472400 0.56907400 1 Zn Zn28 1 0.86438100 0.86438100 0.13561900 1 Zn Zn29 1 0.11438100 0.38561900 0.38561900 1 Zn Zn30 1 0.38561900 0.11438100 0.11438100 1 Zn Zn31 1 0.11438100 0.11438100 0.38561900 1 Zn Zn32 1 0.11438100 0.38561900 0.11438100 1 Zn Zn33 1 0.38561900 0.11438100 0.38561900 1 Zn Zn34 1 0.13561900 0.86438100 0.13561900 1 Zn Zn35 1 0.13561900 0.86438100 0.86438100 1 Zn Zn36 1 0.86438100 0.13561900 0.13561900 1 Zn Zn37 1 0.86438100 0.13561900 0.86438100 1 Zn Zn38 1 0.38561900 0.38561900 0.11438100 1 Zn Zn39 1 0.13561900 0.13561900 0.86438100 1 Zn Zn40 1 0.62500000 0.12500000 0.62500000 1 Zn Zn41 1 0.62500000 0.62500000 0.12500000 1 Fe Fe42 1 0.12500000 0.62500000 0.12500000 1 Fe Fe43 1 0.12500000 0.12500000 0.12500000 1 Fe Fe44 1 0.62500000 0.12500000 0.12500000 1 Fe Fe45 1 0.12500000 0.12500000 0.62500000 1 " 14561,mp-14561,False,0.0,-0.8253426184999995,1997,"# generated using pymatgen data_Ba(SiIr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77458000 _cell_length_b 7.79051000 _cell_length_c 7.97733492 _cell_angle_alpha 88.16095981 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(SiIr)2 _chemical_formula_sum 'Ba4 Si8 Ir8' _cell_volume 420.80640289 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.38093100 0.00148600 0.23547800 1 Ba Ba1 1 0.88093100 0.49851400 0.76452200 1 Ba Ba2 1 0.11906900 0.50148600 0.23547800 1 Ba Ba3 1 0.61906900 0.99851400 0.76452200 1 Si Si4 1 0.41950300 0.37096100 0.92663000 1 Si Si5 1 0.14805800 0.18709200 0.56312700 1 Si Si6 1 0.64805800 0.31290800 0.43687300 1 Si Si7 1 0.85194200 0.81290800 0.43687300 1 Si Si8 1 0.91950300 0.12903900 0.07337000 1 Si Si9 1 0.58049700 0.62903900 0.07337000 1 Si Si10 1 0.08049700 0.87096100 0.92663000 1 Si Si11 1 0.35194200 0.68709200 0.56312700 1 Ir Ir12 1 0.39474500 0.38632300 0.62152400 1 Ir Ir13 1 0.60525500 0.61367700 0.37847600 1 Ir Ir14 1 0.10525500 0.88632300 0.62152400 1 Ir Ir15 1 0.16681400 0.16999800 0.86263100 1 Ir Ir16 1 0.66681400 0.33000200 0.13736900 1 Ir Ir17 1 0.83318600 0.83000200 0.13736900 1 Ir Ir18 1 0.33318600 0.66999800 0.86263100 1 Ir Ir19 1 0.89474500 0.11367700 0.37847600 1 " 14568,mp-14568,False,0.0037544700000013975,-3.992940358333333,1997,"# generated using pymatgen data_BaMgF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71941843 _cell_length_b 7.71941843 _cell_length_c 5.93465500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.69705764 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgF4 _chemical_formula_sum 'Ba2 Mg2 F8' _cell_volume 183.73963547 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.65035500 0.34964500 0.14777100 1 Ba Ba1 1 0.34964500 0.65035500 0.64777100 1 Mg Mg2 1 0.91615400 0.08384600 0.18994900 1 Mg Mg3 1 0.08384600 0.91615400 0.68994900 1 F F4 1 0.42163000 0.57837000 0.20387800 1 F F5 1 0.57837000 0.42163000 0.70387800 1 F F6 1 0.80425700 0.19574300 0.37947700 1 F F7 1 0.19574300 0.80425700 0.87947700 1 F F8 1 0.02726800 0.97273200 0.00620300 1 F F9 1 0.97273200 0.02726800 0.50620300 1 F F10 1 0.16225300 0.83774700 0.42220200 1 F F11 1 0.83774700 0.16225300 0.92220200 1 " 12737,mp-12737,False,0.006915941111105717,-0.586307500833333,1997,"# generated using pymatgen data_YB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83227508 _cell_length_b 5.83227508 _cell_length_c 5.83227508 _cell_angle_alpha 141.90624913 _cell_angle_beta 141.90624913 _cell_angle_gamma 54.97004425 _symmetry_Int_Tables_number 1 _chemical_formula_structural YB2Rh2C _chemical_formula_sum 'Y1 B2 Rh2 C1' _cell_volume 74.97334371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.35536700 0.35536700 0.00000000 1 B B2 1 0.64463300 0.64463300 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 12736,mp-12736,False,0.010494289444438643,-0.5925072480555554,1997,"# generated using pymatgen data_TbB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82374975 _cell_length_b 5.82374975 _cell_length_c 5.82374975 _cell_angle_alpha 141.78009596 _cell_angle_beta 141.78009596 _cell_angle_gamma 55.16018613 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbB2Rh2C _chemical_formula_sum 'Tb1 B2 Rh2 C1' _cell_volume 75.05681374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.35512400 0.35512400 0.00000000 1 B B2 1 0.64487600 0.64487600 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 12735,mp-12735,False,0.0,-0.014960989611110994,1997,"# generated using pymatgen data_KAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91216022 _cell_length_b 5.91216022 _cell_length_c 10.06626000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000241 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAg2 _chemical_formula_sum 'K4 Ag8' _cell_volume 304.71311996 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33333300 0.66666700 0.06135600 1 K K1 1 0.66666700 0.33333300 0.56135600 1 K K2 1 0.66666700 0.33333300 0.93864400 1 K K3 1 0.33333300 0.66666700 0.43864400 1 Ag Ag4 1 0.00000000 0.00000000 0.00000000 1 Ag Ag5 1 0.00000000 0.00000000 0.50000000 1 Ag Ag6 1 0.83488300 0.66976600 0.25000000 1 Ag Ag7 1 0.16511700 0.83488300 0.75000000 1 Ag Ag8 1 0.66976600 0.83488300 0.75000000 1 Ag Ag9 1 0.33023400 0.16511700 0.25000000 1 Ag Ag10 1 0.83488300 0.16511700 0.25000000 1 Ag Ag11 1 0.16511700 0.33023400 0.75000000 1 " 1201586,mp-1201586,False,0.17645399840909803,-2.648131437424243,1997,"# generated using pymatgen data_Zr(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.80058748 _cell_length_b 9.80058748 _cell_length_c 9.80058748 _cell_angle_alpha 108.26448732 _cell_angle_beta 108.26448732 _cell_angle_gamma 111.91262015 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(PO4)2 _chemical_formula_sum 'Zr4 P8 O32' _cell_volume 723.66881330 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.74635600 0.24635600 0.50000000 1 Zr Zr1 1 0.24635600 0.74635600 0.50000000 1 Zr Zr2 1 0.49635600 0.49635600 0.00000000 1 Zr Zr3 1 0.99635600 0.99635600 0.00000000 1 P P4 1 0.53310800 0.18811800 0.73872500 1 P P5 1 0.94939300 0.68811800 0.65501100 1 P P6 1 0.43811800 0.19939300 0.15501100 1 P P7 1 0.93811800 0.78310800 0.23872500 1 P P8 1 0.44939300 0.79438200 0.26127500 1 P P9 1 0.03310800 0.29438200 0.34498900 1 P P10 1 0.04438200 0.28310800 0.84498900 1 P P11 1 0.54438200 0.69939300 0.76127500 1 O O12 1 0.62005400 0.23608200 0.64033900 1 O O13 1 0.09574300 0.73608200 0.61602900 1 O O14 1 0.48608200 0.34574300 0.11602900 1 O O15 1 0.98608200 0.87005400 0.14033900 1 O O16 1 0.59574300 0.97971500 0.35966100 1 O O17 1 0.12005400 0.47971500 0.38397100 1 O O18 1 0.22971500 0.37005400 0.88397100 1 O O19 1 0.72971500 0.84574300 0.85966100 1 O O20 1 0.92603800 0.23321800 0.66903400 1 O O21 1 0.06418400 0.73321800 0.30718000 1 O O22 1 0.48321800 0.31418400 0.80718000 1 O O23 1 0.98321800 0.17603800 0.16903400 1 O O24 1 0.56418400 0.25700400 0.33096600 1 O O25 1 0.42603800 0.75700400 0.69282000 1 O O26 1 0.50700400 0.67603800 0.19282000 1 O O27 1 0.00700400 0.81418400 0.83096600 1 O O28 1 0.87567800 0.24848900 0.36619600 1 O O29 1 0.38229300 0.74848900 0.37281100 1 O O30 1 0.49848900 0.63229300 0.87281100 1 O O31 1 0.99848900 0.12567800 0.86619600 1 O O32 1 0.88229300 0.50948200 0.63380400 1 O O33 1 0.37567800 0.00948200 0.62718900 1 O O34 1 0.75948200 0.62567800 0.12718900 1 O O35 1 0.25948200 0.13229300 0.13380400 1 O O36 1 0.67103600 0.19960600 0.88148800 1 O O37 1 0.81811800 0.69960600 0.52857000 1 O O38 1 0.44960600 0.06811800 0.02857000 1 O O39 1 0.94960600 0.92103600 0.38148800 1 O O40 1 0.31811800 0.78954800 0.11851200 1 O O41 1 0.17103600 0.28954800 0.47143000 1 O O42 1 0.03954800 0.42103600 0.97143000 1 O O43 1 0.53954800 0.56811800 0.61851200 1 " 644276,mp-644276,False,0.8448242819642866,0.44085920151888336,1997,"# generated using pymatgen data_Na2Sn(H2N)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.31919048 _cell_length_b 8.31919048 _cell_length_c 8.31919051 _cell_angle_alpha 37.56226026 _cell_angle_beta 37.56226026 _cell_angle_gamma 37.56226205 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Sn(H2N)6 _chemical_formula_sum 'Na2 Sn1 H12 N6' _cell_volume 191.92123715 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.20440600 0.20440600 0.20440600 1 Na Na1 1 0.79559400 0.79559400 0.79559400 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.54093500 0.36395200 0.35853000 1 H H4 1 0.36395200 0.35853000 0.54093500 1 H H5 1 0.35853000 0.54093500 0.36395200 1 H H6 1 0.45906500 0.63604800 0.64147000 1 H H7 1 0.63604800 0.64147000 0.45906500 1 H H8 1 0.64147000 0.45906500 0.63604800 1 H H9 1 0.43466400 0.57637100 0.99889300 1 H H10 1 0.57637100 0.99889300 0.43466400 1 H H11 1 0.99889300 0.43466400 0.57637100 1 H H12 1 0.56533600 0.42362900 0.00110700 1 H H13 1 0.42362900 0.00110700 0.56533600 1 H H14 1 0.00110700 0.56533600 0.42362900 1 N N15 1 0.91867800 0.20369900 0.18938100 1 N N16 1 0.20369900 0.18938100 0.91867800 1 N N17 1 0.18938100 0.91867800 0.20369900 1 N N18 1 0.08132200 0.79630100 0.81061900 1 N N19 1 0.79630100 0.81061900 0.08132200 1 N N20 1 0.81061900 0.08132200 0.79630100 1 " 14558,mp-14558,False,0.0,-3.2333733060897436,1997,"# generated using pymatgen data_Ba2Mg(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96467700 _cell_length_b 5.39517800 _cell_length_c 17.16086930 _cell_angle_alpha 72.19544547 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Mg(PO4)2 _chemical_formula_sum 'Ba8 Mg4 P8 O32' _cell_volume 790.25016364 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.65756700 0.52456700 0.22861500 1 Ba Ba1 1 0.15756700 0.47543300 0.27138500 1 Ba Ba2 1 0.34243300 0.47543300 0.77138500 1 Ba Ba3 1 0.84243300 0.52456700 0.72861500 1 Ba Ba4 1 0.20396500 0.68143800 0.51971100 1 Ba Ba5 1 0.70396500 0.31856200 0.98028900 1 Ba Ba6 1 0.79603500 0.31856200 0.48028900 1 Ba Ba7 1 0.29603500 0.68143800 0.01971100 1 Mg Mg8 1 0.98362400 0.90675400 0.86608900 1 Mg Mg9 1 0.48362400 0.09324600 0.63391100 1 Mg Mg10 1 0.51637600 0.90675400 0.36608900 1 Mg Mg11 1 0.01637600 0.09324600 0.13391100 1 P P12 1 0.41178300 0.31370000 0.42249900 1 P P13 1 0.89146700 0.91662500 0.33333500 1 P P14 1 0.08821700 0.31370000 0.92249900 1 P P15 1 0.58821700 0.68630000 0.57750100 1 P P16 1 0.60853300 0.91662500 0.83333500 1 P P17 1 0.10853300 0.08337500 0.66666500 1 P P18 1 0.39146700 0.08337500 0.16666500 1 P P19 1 0.91178300 0.68630000 0.07750100 1 O O20 1 0.89100900 0.20452300 0.33452100 1 O O21 1 0.39100900 0.79547700 0.16547900 1 O O22 1 0.10899100 0.79547700 0.66547900 1 O O23 1 0.60899100 0.20452300 0.83452100 1 O O24 1 0.72805300 0.81380300 0.33229600 1 O O25 1 0.22805300 0.18619700 0.16770400 1 O O26 1 0.27194700 0.18619700 0.66770400 1 O O27 1 0.77194700 0.81380300 0.83229600 1 O O28 1 0.97331600 0.73746100 0.41017800 1 O O29 1 0.47331600 0.26253900 0.08982200 1 O O30 1 0.02668400 0.26253900 0.58982200 1 O O31 1 0.52668400 0.73746100 0.91017800 1 O O32 1 0.97265400 0.89721100 0.25498700 1 O O33 1 0.47265400 0.10278900 0.24501300 1 O O34 1 0.02734600 0.10278900 0.74501300 1 O O35 1 0.52734600 0.89721100 0.75498700 1 O O36 1 0.86430700 0.39917300 0.12319300 1 O O37 1 0.36430700 0.60082700 0.37680700 1 O O38 1 0.13569300 0.60082700 0.87680700 1 O O39 1 0.63569300 0.39917300 0.62319300 1 O O40 1 0.58526600 0.72926700 0.48500700 1 O O41 1 0.08526600 0.27073300 0.01499300 1 O O42 1 0.41473400 0.27073300 0.51499300 1 O O43 1 0.91473400 0.72926700 0.98500700 1 O O44 1 0.69881500 0.87793900 0.59902000 1 O O45 1 0.19881500 0.12206100 0.90098000 1 O O46 1 0.30118500 0.12206100 0.40098000 1 O O47 1 0.80118500 0.87793900 0.09902000 1 O O48 1 0.43434100 0.73706100 0.61263900 1 O O49 1 0.93434100 0.26293900 0.88736100 1 O O50 1 0.56565900 0.26293900 0.38736100 1 O O51 1 0.06565900 0.73706100 0.11263900 1 " 17688,mp-17688,False,0.0,-0.9508539369827584,1997,"# generated using pymatgen data_CsGaTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57666521 _cell_length_b 8.57666521 _cell_length_c 18.31801627 _cell_angle_alpha 83.28645438 _cell_angle_beta 83.28645438 _cell_angle_gamma 89.97609770 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGaTe2 _chemical_formula_sum 'Cs8 Ga8 Te16' _cell_volume 1328.92286344 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.77529600 0.14964800 0.40058200 1 Cs Cs1 1 0.85035200 0.22470400 0.09941800 1 Cs Cs2 1 0.22470400 0.85035200 0.59941800 1 Cs Cs3 1 0.14964800 0.77529600 0.90058200 1 Cs Cs4 1 0.34802400 0.22278100 0.10828100 1 Cs Cs5 1 0.77721900 0.65197600 0.39171900 1 Cs Cs6 1 0.65197600 0.77721900 0.89171900 1 Cs Cs7 1 0.22278100 0.34802400 0.60828100 1 Ga Ga8 1 0.29254900 0.91494700 0.32889300 1 Ga Ga9 1 0.57952400 0.70720000 0.17163300 1 Ga Ga10 1 0.29280000 0.42047600 0.32836700 1 Ga Ga11 1 0.42047600 0.29280000 0.82836700 1 Ga Ga12 1 0.70720000 0.57952400 0.67163300 1 Ga Ga13 1 0.08505300 0.70745100 0.17110700 1 Ga Ga14 1 0.70745100 0.08505300 0.67110700 1 Ga Ga15 1 0.91494700 0.29254900 0.82889300 1 Te Te16 1 0.94748700 0.57246700 0.75037000 1 Te Te17 1 0.42753300 0.05251300 0.74963000 1 Te Te18 1 0.05251300 0.42753300 0.24963000 1 Te Te19 1 0.57279800 0.42720200 0.25000000 1 Te Te20 1 0.57246700 0.94748700 0.25037000 1 Te Te21 1 0.94760000 0.05240000 0.75000000 1 Te Te22 1 0.05240000 0.94760000 0.25000000 1 Te Te23 1 0.42720200 0.57279800 0.75000000 1 Te Te24 1 0.72995300 0.35557600 0.58037800 1 Te Te25 1 0.64442400 0.27004800 0.91962200 1 Te Te26 1 0.27004800 0.64442400 0.41962200 1 Te Te27 1 0.35557600 0.72995200 0.08037800 1 Te Te28 1 0.14608700 0.27034800 0.91750400 1 Te Te29 1 0.72965200 0.85391300 0.58249600 1 Te Te30 1 0.85391300 0.72965200 0.08249600 1 Te Te31 1 0.27034800 0.14608700 0.41750400 1 " 559710,mp-559710,False,0.0,-1.8961616130956107,1997,"# generated using pymatgen data_NaInAs2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86194826 _cell_length_b 6.86194826 _cell_length_c 14.20611194 _cell_angle_alpha 75.00440445 _cell_angle_beta 75.00440445 _cell_angle_gamma 80.80799920 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInAs2O7 _chemical_formula_sum 'Na4 In4 As8 O28' _cell_volume 621.03645294 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.76455300 0.04192000 0.11925100 1 Na Na1 1 0.23544700 0.95808000 0.88074900 1 Na Na2 1 0.95808000 0.23544700 0.38074900 1 Na Na3 1 0.04192000 0.76455300 0.61925100 1 In In4 1 0.87128800 0.40609400 0.85955700 1 In In5 1 0.40609400 0.87128800 0.35955700 1 In In6 1 0.59390600 0.12871200 0.64044300 1 In In7 1 0.12871200 0.59390600 0.14044300 1 As As8 1 0.58099800 0.66653300 0.57565300 1 As As9 1 0.66653300 0.58099800 0.07565300 1 As As10 1 0.33346700 0.41900200 0.92434700 1 As As11 1 0.90983600 0.75266500 0.36549200 1 As As12 1 0.09016400 0.24733500 0.63450800 1 As As13 1 0.75266500 0.90983600 0.86549200 1 As As14 1 0.24733500 0.09016400 0.13450800 1 As As15 1 0.41900200 0.33346700 0.42434700 1 O O16 1 0.07195000 0.88423800 0.39296500 1 O O17 1 0.03037000 0.57340000 0.30134500 1 O O18 1 0.92805000 0.11576200 0.60703500 1 O O19 1 0.79438900 0.38799600 0.02086900 1 O O20 1 0.96963000 0.42660000 0.69865500 1 O O21 1 0.07956400 0.27022000 0.18343300 1 O O22 1 0.32447100 0.18825400 0.36934400 1 O O23 1 0.57340000 0.03037000 0.80134500 1 O O24 1 0.59426500 0.79353100 0.98134000 1 O O25 1 0.20561100 0.61200400 0.97913100 1 O O26 1 0.92043600 0.72978000 0.81656700 1 O O27 1 0.20646900 0.40573500 0.51866000 1 O O28 1 0.40573500 0.20646900 0.01866000 1 O O29 1 0.88423800 0.07195000 0.89296500 1 O O30 1 0.61200400 0.20561100 0.47913100 1 O O31 1 0.81174600 0.67552900 0.13065600 1 O O32 1 0.67552900 0.81174600 0.63065600 1 O O33 1 0.51359700 0.44093200 0.65003300 1 O O34 1 0.44093200 0.51359700 0.15003300 1 O O35 1 0.42660000 0.96963000 0.19865500 1 O O36 1 0.72978000 0.92043600 0.31656700 1 O O37 1 0.27022000 0.07956400 0.68343300 1 O O38 1 0.79353100 0.59426500 0.48134000 1 O O39 1 0.18825400 0.32447100 0.86934400 1 O O40 1 0.55906800 0.48640300 0.84996700 1 O O41 1 0.38799600 0.79438900 0.52086900 1 O O42 1 0.48640300 0.55906800 0.34996700 1 O O43 1 0.11576200 0.92805000 0.10703500 1 " 1199569,mp-1199569,False,0.8874926703273962,-1.0936881166666668,1997,"# generated using pymatgen data_Zn2P3C(NO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84203700 _cell_length_b 5.31838700 _cell_length_c 16.93264411 _cell_angle_alpha 89.55656571 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2P3C(NO4)3 _chemical_formula_sum 'Zn4 P6 C2 N6 O24' _cell_volume 706.18842848 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.34914200 0.20358200 0.41482000 1 Zn Zn1 1 0.84914200 0.79641800 0.58518000 1 Zn Zn2 1 0.14021100 0.19572400 0.08011300 1 Zn Zn3 1 0.64021100 0.80427600 0.91988700 1 P P4 1 0.23863400 0.70287100 0.50244300 1 P P5 1 0.73863400 0.29712900 0.49755700 1 P P6 1 0.74117200 0.30847900 0.01415400 1 P P7 1 0.24117200 0.69152100 0.98584600 1 P P8 1 0.25085700 0.45655700 0.24645500 1 P P9 1 0.75085700 0.54344300 0.75354500 1 C C10 1 0.74342900 0.88024600 0.25865000 1 C C11 1 0.24342900 0.11975400 0.74135000 1 N N12 1 0.74325900 0.77893900 0.18537800 1 N N13 1 0.24325900 0.22106100 0.81462200 1 N N14 1 0.82240200 0.10266800 0.27155500 1 N N15 1 0.32240200 0.89733200 0.72844500 1 N N16 1 0.66375700 0.76061500 0.31920100 1 N N17 1 0.16375700 0.23938500 0.68079900 1 O O18 1 0.27385500 0.85236000 0.42540400 1 O O19 1 0.77385500 0.14764000 0.57459600 1 O O20 1 0.36138100 0.30835600 0.30529300 1 O O21 1 0.86138100 0.69164400 0.69470700 1 O O22 1 0.58611600 0.19486200 0.45166200 1 O O23 1 0.08611600 0.80513800 0.54833800 1 O O24 1 0.21940500 0.42078600 0.48442900 1 O O25 1 0.71940500 0.57921400 0.51557100 1 O O26 1 0.89474700 0.20666300 0.05950700 1 O O27 1 0.39474700 0.79333700 0.94049300 1 O O28 1 0.19898300 0.84227900 0.06138700 1 O O29 1 0.69898300 0.15772100 0.93861300 1 O O30 1 0.26447600 0.41122100 0.00721200 1 O O31 1 0.76447600 0.58877900 0.99278800 1 O O32 1 0.16250100 0.27128900 0.19092600 1 O O33 1 0.66250100 0.72871100 0.80907400 1 O O34 1 0.39475600 0.75108600 0.55680700 1 O O35 1 0.89475600 0.24891400 0.44319300 1 O O36 1 0.58331700 0.27041900 0.06820000 1 O O37 1 0.08331700 0.72958100 0.93180000 1 O O38 1 0.11979500 0.63245300 0.28685200 1 O O39 1 0.61979500 0.36754700 0.71314800 1 O O40 1 0.35610400 0.66119600 0.20258600 1 O O41 1 0.85610400 0.33880400 0.79741400 1 " 19756,mp-19756,False,0.0,-0.5900661363888892,1997,"# generated using pymatgen data_GdB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84686124 _cell_length_b 5.84686124 _cell_length_c 5.84686124 _cell_angle_alpha 141.86355662 _cell_angle_beta 141.86355662 _cell_angle_gamma 55.03438140 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdB2Rh2C _chemical_formula_sum 'Gd1 B2 Rh2 C1' _cell_volume 75.67824660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.35552500 0.35552500 0.00000000 1 B B2 1 0.64447500 0.64447500 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 561412,mp-561412,False,0.007197419333333954,-2.6811874276666665,1997,"# generated using pymatgen data_CaCO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04083719 _cell_length_b 5.04083719 _cell_length_c 8.74457788 _cell_angle_alpha 89.35453170 _cell_angle_beta 89.35453170 _cell_angle_gamma 59.59667762 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCO3 _chemical_formula_sum 'Ca3 C3 O9' _cell_volume 191.62792800 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.34679900 0.32309700 0.33448700 1 Ca Ca1 1 0.01679700 0.98320300 0.00000000 1 Ca Ca2 1 0.67690300 0.65320100 0.66551300 1 C C3 1 0.68936200 0.65062100 0.16916400 1 C C4 1 0.34937900 0.31063800 0.83083600 1 C C5 1 0.00869800 0.99130200 0.50000000 1 O O6 1 0.60914200 0.05131800 0.83405100 1 O O7 1 0.09219700 0.30984900 0.82633100 1 O O8 1 0.34770600 0.56920200 0.83254200 1 O O9 1 0.43079800 0.65229400 0.16745800 1 O O10 1 0.00942400 0.73325900 0.49990200 1 O O11 1 0.26674100 0.99057600 0.50009800 1 O O12 1 0.69015100 0.90780300 0.17366900 1 O O13 1 0.94868200 0.39085800 0.16594900 1 O O14 1 0.74922000 0.25078000 0.50000000 1 " 24508,mp-24508,False,0.0,-2.4674702113888896,1997,"# generated using pymatgen data_ZrH3NF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14674900 _cell_length_b 8.19149329 _cell_length_c 8.70000203 _cell_angle_alpha 106.97404980 _cell_angle_beta 103.99847975 _cell_angle_gamma 106.73398347 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrH3NF4 _chemical_formula_sum 'Zr4 H12 N4 F16' _cell_volume 374.96240524 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75691900 0.71244700 0.16026500 1 Zr Zr1 1 0.24308100 0.28755300 0.83973500 1 Zr Zr2 1 0.77656400 0.20792200 0.12905200 1 Zr Zr3 1 0.22343600 0.79207800 0.87094800 1 H H4 1 0.28103600 0.85656800 0.29900100 1 H H5 1 0.71896400 0.14343200 0.70099900 1 H H6 1 0.18889600 0.78627600 0.44106000 1 H H7 1 0.81110400 0.21372400 0.55894000 1 H H8 1 0.26927900 0.26444000 0.32027000 1 H H9 1 0.73072100 0.73556000 0.67973000 1 H H10 1 0.19575400 0.41776300 0.44531800 1 H H11 1 0.79818900 0.00981100 0.55898400 1 H H12 1 0.28215600 0.45192100 0.28660100 1 H H13 1 0.71784400 0.54807900 0.71339900 1 H H14 1 0.20181100 0.99018900 0.44101600 1 H H15 1 0.80424600 0.58223700 0.55468200 1 N N16 1 0.18353100 0.35459700 0.32149900 1 N N17 1 0.16072800 0.85609800 0.36247200 1 N N18 1 0.83927200 0.14390200 0.63752800 1 N N19 1 0.81646900 0.64540300 0.67850100 1 F F20 1 0.39617500 0.06677000 0.08891100 1 F F21 1 0.74252700 0.31675800 0.35652300 1 F F22 1 0.28524500 0.23468600 0.61209900 1 F F23 1 0.71475500 0.76531400 0.38790100 1 F F24 1 0.42965500 0.76588800 0.09655600 1 F F25 1 0.25747300 0.68324200 0.64347700 1 F F26 1 0.44423300 0.45907700 0.11150300 1 F F27 1 0.60382500 0.93323000 0.91108900 1 F F28 1 0.89271000 0.50309600 0.16793700 1 F F29 1 0.10729000 0.49690400 0.83206300 1 F F30 1 0.00905400 0.21743100 0.98034900 1 F F31 1 0.99094600 0.78256900 0.01965100 1 F F32 1 0.85703100 0.01010000 0.22317900 1 F F33 1 0.14296900 0.98990000 0.77682100 1 F F34 1 0.55576700 0.54092300 0.88849700 1 F F35 1 0.57034500 0.23411200 0.90344400 1 " 30150,mp-30150,False,0.0,-0.09322281124999954,1997,"# generated using pymatgen data_GaBH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40971170 _cell_length_b 8.40971170 _cell_length_c 10.37134883 _cell_angle_alpha 59.93382104 _cell_angle_beta 59.93382104 _cell_angle_gamma 68.02273087 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBH6 _chemical_formula_sum 'Ga6 B6 H36' _cell_volume 541.89981500 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.67777700 0.32222300 0.25000000 1 Ga Ga1 1 0.32222300 0.67777700 0.75000000 1 Ga Ga2 1 0.69953500 0.91981700 0.79053200 1 Ga Ga3 1 0.08018300 0.30046500 0.70946800 1 Ga Ga4 1 0.30046500 0.08018300 0.20946800 1 Ga Ga5 1 0.91981700 0.69953500 0.29053200 1 B B6 1 0.84201100 0.15798900 0.75000000 1 B B7 1 0.15798900 0.84201100 0.25000000 1 B B8 1 0.71609200 0.59135600 0.98930300 1 B B9 1 0.40864400 0.28390800 0.51069700 1 B B10 1 0.28390800 0.40864400 0.01069700 1 B B11 1 0.59135600 0.71609200 0.48930300 1 H H12 1 0.84215200 0.99001000 0.84375700 1 H H13 1 0.00999000 0.15784800 0.65624300 1 H H14 1 0.15784800 0.00999000 0.15624300 1 H H15 1 0.99001000 0.84215200 0.34375700 1 H H16 1 0.75827400 0.22006100 0.66277400 1 H H17 1 0.77993900 0.24172600 0.83722600 1 H H18 1 0.24172600 0.77993900 0.33722600 1 H H19 1 0.22006100 0.75827400 0.16277400 1 H H20 1 0.58805900 0.56334700 0.12750500 1 H H21 1 0.43665300 0.41194100 0.37249500 1 H H22 1 0.41194100 0.43665300 0.87249500 1 H H23 1 0.56334700 0.58805900 0.62750500 1 H H24 1 0.88296100 0.83459300 0.13602200 1 H H25 1 0.16540700 0.11703900 0.36397800 1 H H26 1 0.11703900 0.16540700 0.86397800 1 H H27 1 0.83459300 0.88296100 0.63602200 1 H H28 1 0.99181500 0.49387800 0.37455200 1 H H29 1 0.50612200 0.00818500 0.12544800 1 H H30 1 0.00818500 0.50612200 0.62544800 1 H H31 1 0.49387800 0.99181500 0.87455200 1 H H32 1 0.18549700 0.65590300 0.70448300 1 H H33 1 0.34409700 0.81450300 0.79551700 1 H H34 1 0.81450300 0.34409700 0.29551700 1 H H35 1 0.65590300 0.18549700 0.20448300 1 H H36 1 0.47176900 0.85375000 0.47790300 1 H H37 1 0.14625000 0.52823100 0.02209700 1 H H38 1 0.52823100 0.14625000 0.52209700 1 H H39 1 0.85375000 0.47176900 0.97790300 1 H H40 1 0.61697100 0.64321200 0.40342600 1 H H41 1 0.35678800 0.38302900 0.09657400 1 H H42 1 0.38302900 0.35678800 0.59657400 1 H H43 1 0.64321200 0.61697100 0.90342600 1 H H44 1 0.72776700 0.76853700 0.46582000 1 H H45 1 0.23146300 0.27223300 0.03418000 1 H H46 1 0.27223300 0.23146300 0.53418000 1 H H47 1 0.76853700 0.72776700 0.96582000 1 " 541578,mp-541578,False,0.02038550431089714,-2.0978865693589746,1997,"# generated using pymatgen data_Li4Mo5O17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90489200 _cell_length_b 9.64299191 _cell_length_c 11.08071549 _cell_angle_alpha 106.95325934 _cell_angle_beta 88.54111259 _cell_angle_gamma 110.35702920 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Mo5O17 _chemical_formula_sum 'Li8 Mo10 O34' _cell_volume 659.27724134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.74479500 0.05052100 0.63883800 1 Li Li1 1 0.25520500 0.94947900 0.36116200 1 Li Li2 1 0.20018900 0.28356900 0.56539300 1 Li Li3 1 0.79981100 0.71643100 0.43460700 1 Li Li4 1 0.80690000 0.59634100 0.68827200 1 Li Li5 1 0.19310000 0.40365900 0.31172800 1 Li Li6 1 0.03157400 0.78487100 0.06558500 1 Li Li7 1 0.96842600 0.21512900 0.93441500 1 Mo Mo8 1 0.63803200 0.87859200 0.97627000 1 Mo Mo9 1 0.36196800 0.12140800 0.02373000 1 Mo Mo10 1 0.26121800 0.54379200 0.85259700 1 Mo Mo11 1 0.73878200 0.45620800 0.14740300 1 Mo Mo12 1 0.47953600 0.71036000 0.20305800 1 Mo Mo13 1 0.52046400 0.28964000 0.79694200 1 Mo Mo14 1 0.38357900 0.69318300 0.61150900 1 Mo Mo15 1 0.61642100 0.30681700 0.38849100 1 Mo Mo16 1 0.84670300 0.05745200 0.33645300 1 Mo Mo17 1 0.15329700 0.94254800 0.66354700 1 O O18 1 0.69032200 0.06863800 0.96445000 1 O O19 1 0.30967800 0.93136200 0.03555000 1 O O20 1 0.65753500 0.82931300 0.34971000 1 O O21 1 0.34246500 0.17068700 0.65029000 1 O O22 1 0.65856100 0.91760300 0.15791700 1 O O23 1 0.34143900 0.08239700 0.84208300 1 O O24 1 0.86312900 0.83908400 0.94187200 1 O O25 1 0.13687100 0.16091600 0.05812800 1 O O26 1 0.21136600 0.35208200 0.86362100 1 O O27 1 0.78863400 0.64791800 0.13637900 1 O O28 1 0.04570900 0.58917700 0.90420700 1 O O29 1 0.95429100 0.41082300 0.09579300 1 O O30 1 0.44740700 0.66436400 0.01232500 1 O O31 1 0.55259300 0.33563600 0.98767500 1 O O32 1 0.24766600 0.59856200 0.46231000 1 O O33 1 0.75233400 0.40143800 0.53769000 1 O O34 1 0.05034400 0.99670200 0.27105500 1 O O35 1 0.94965600 0.00329800 0.72894500 1 O O36 1 0.25450300 0.75321500 0.23650200 1 O O37 1 0.74549700 0.24678500 0.76349800 1 O O38 1 0.41528900 0.51638500 0.20956900 1 O O39 1 0.58471100 0.48361500 0.79043100 1 O O40 1 0.91505600 0.11860800 0.50285400 1 O O41 1 0.08494400 0.88139200 0.49714600 1 O O42 1 0.45931600 0.75214400 0.82313100 1 O O43 1 0.54068400 0.24785600 0.17686900 1 O O44 1 0.45244000 0.90229300 0.62718300 1 O O45 1 0.54756000 0.09770700 0.37281700 1 O O46 1 0.23229500 0.50180500 0.67406000 1 O O47 1 0.76770500 0.49819500 0.32594000 1 O O48 1 0.90226300 0.24491800 0.30803000 1 O O49 1 0.09773700 0.75508200 0.69197000 1 O O50 1 0.63093400 0.67577000 0.58588900 1 O O51 1 0.36906600 0.32423000 0.41411100 1 " 541570,mp-541570,False,0.027112830499997465,-1.8783497862395833,1997,"# generated using pymatgen data_SrZrSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99299400 _cell_length_b 9.06305300 _cell_length_c 14.65583800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZrSe3 _chemical_formula_sum 'Sr4 Zr4 Se12' _cell_volume 530.37596280 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.05959600 0.82153600 1 Sr Sr1 1 0.25000000 0.94040400 0.17846400 1 Sr Sr2 1 0.75000000 0.55959600 0.67846400 1 Sr Sr3 1 0.25000000 0.44040400 0.32153600 1 Zr Zr4 1 0.75000000 0.33030600 0.05739200 1 Zr Zr5 1 0.25000000 0.66969400 0.94260800 1 Zr Zr6 1 0.75000000 0.83030600 0.44260800 1 Zr Zr7 1 0.25000000 0.16969400 0.55739200 1 Se Se8 1 0.75000000 0.48060600 0.89224900 1 Se Se9 1 0.25000000 0.51939400 0.10775100 1 Se Se10 1 0.75000000 0.98060600 0.60775100 1 Se Se11 1 0.25000000 0.01939400 0.39224900 1 Se Se12 1 0.75000000 0.33922700 0.48670000 1 Se Se13 1 0.25000000 0.66077300 0.51330000 1 Se Se14 1 0.75000000 0.83922700 0.01330000 1 Se Se15 1 0.25000000 0.16077300 0.98670000 1 Se Se16 1 0.75000000 0.21031100 0.21896900 1 Se Se17 1 0.25000000 0.78968900 0.78103100 1 Se Se18 1 0.75000000 0.71031100 0.28103100 1 Se Se19 1 0.25000000 0.28968900 0.71896900 1 " 541569,mp-541569,False,0.0,-1.0603907570833329,1997,"# generated using pymatgen data_Sr2Li3TaN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04132900 _cell_length_b 8.74304700 _cell_length_c 9.03594400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Li3TaN4 _chemical_formula_sum 'Sr8 Li12 Ta4 N16' _cell_volume 556.27684213 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.24229100 0.75411300 1 Sr Sr1 1 0.00000000 0.75770900 0.24588700 1 Sr Sr2 1 0.50000000 0.74229100 0.74588700 1 Sr Sr3 1 0.50000000 0.25770900 0.25411300 1 Sr Sr4 1 0.26019900 0.00000000 0.00000000 1 Sr Sr5 1 0.23980100 0.50000000 0.50000000 1 Sr Sr6 1 0.73980100 0.00000000 0.00000000 1 Sr Sr7 1 0.76019900 0.50000000 0.50000000 1 Li Li8 1 0.23755900 0.01896700 0.36520000 1 Li Li9 1 0.23755900 0.98103300 0.63480000 1 Li Li10 1 0.26244100 0.51896700 0.13480000 1 Li Li11 1 0.26244100 0.48103300 0.86520000 1 Li Li12 1 0.76244100 0.98103300 0.63480000 1 Li Li13 1 0.76244100 0.01896700 0.36520000 1 Li Li14 1 0.73755900 0.48103300 0.86520000 1 Li Li15 1 0.73755900 0.51896700 0.13480000 1 Li Li16 1 0.00000000 0.20588000 0.42254100 1 Li Li17 1 0.00000000 0.79412000 0.57745900 1 Li Li18 1 0.50000000 0.70588000 0.07745900 1 Li Li19 1 0.50000000 0.29412000 0.92254100 1 Ta Ta20 1 0.00000000 0.28568300 0.13749300 1 Ta Ta21 1 0.00000000 0.71431700 0.86250700 1 Ta Ta22 1 0.50000000 0.78568300 0.36250700 1 Ta Ta23 1 0.50000000 0.21431700 0.63749300 1 N N24 1 0.23401900 0.30207700 0.01915200 1 N N25 1 0.23401900 0.69792300 0.98084800 1 N N26 1 0.26598100 0.80207700 0.48084800 1 N N27 1 0.26598100 0.19792300 0.51915200 1 N N28 1 0.76598100 0.69792300 0.98084800 1 N N29 1 0.76598100 0.30207700 0.01915200 1 N N30 1 0.73401900 0.19792300 0.51915200 1 N N31 1 0.73401900 0.80207700 0.48084800 1 N N32 1 0.00000000 0.07409500 0.22085800 1 N N33 1 0.00000000 0.92590500 0.77914200 1 N N34 1 0.50000000 0.57409500 0.27914200 1 N N35 1 0.50000000 0.42590500 0.72085800 1 N N36 1 0.00000000 0.45259900 0.28380300 1 N N37 1 0.00000000 0.54740100 0.71619700 1 N N38 1 0.50000000 0.95259900 0.21619700 1 N N39 1 0.50000000 0.04740100 0.78380300 1 " 636525,mp-636525,False,0.008147700147058679,-0.4485466500000006,1997,"# generated using pymatgen data_Zr7Ni10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71230250 _cell_length_b 7.71230250 _cell_length_c 9.23371100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.00728735 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr7Ni10 _chemical_formula_sum 'Zr14 Ni20' _cell_volume 525.19890656 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.19148200 0.80851800 0.00000000 1 Zr Zr1 1 0.69148200 0.30851800 0.50000000 1 Zr Zr2 1 0.31246400 0.31246400 0.68754700 1 Zr Zr3 1 0.68753600 0.68753600 0.31245300 1 Zr Zr4 1 0.80851800 0.19148200 0.00000000 1 Zr Zr5 1 0.00164900 0.50164900 0.75000000 1 Zr Zr6 1 0.99835100 0.49835100 0.25000000 1 Zr Zr7 1 0.81246400 0.81246400 0.81245300 1 Zr Zr8 1 0.50000000 0.50000000 0.00000000 1 Zr Zr9 1 0.49835100 0.99835100 0.25000000 1 Zr Zr10 1 0.30851800 0.69148200 0.50000000 1 Zr Zr11 1 0.50164900 0.00164900 0.75000000 1 Zr Zr12 1 0.18753600 0.18753600 0.18754700 1 Zr Zr13 1 0.00000000 0.00000000 0.50000000 1 Ni Ni14 1 0.89405700 0.89405700 0.10557600 1 Ni Ni15 1 0.64027600 0.34770300 0.20712600 1 Ni Ni16 1 0.06144600 0.35105900 0.49331500 1 Ni Ni17 1 0.65229700 0.35972400 0.79287400 1 Ni Ni18 1 0.84770300 0.14027600 0.29287400 1 Ni Ni19 1 0.14027600 0.84770300 0.29287400 1 Ni Ni20 1 0.60594300 0.60594300 0.60557600 1 Ni Ni21 1 0.43855400 0.14894100 0.99331500 1 Ni Ni22 1 0.35972400 0.65229700 0.79287400 1 Ni Ni23 1 0.15229700 0.85972400 0.70712600 1 Ni Ni24 1 0.14894100 0.43855400 0.99331500 1 Ni Ni25 1 0.56144600 0.85105900 0.00668500 1 Ni Ni26 1 0.93855400 0.64894100 0.50668500 1 Ni Ni27 1 0.64894100 0.93855400 0.50668500 1 Ni Ni28 1 0.10594300 0.10594300 0.89442400 1 Ni Ni29 1 0.39405700 0.39405700 0.39442400 1 Ni Ni30 1 0.85105900 0.56144600 0.00668500 1 Ni Ni31 1 0.35105900 0.06144600 0.49331500 1 Ni Ni32 1 0.85972400 0.15229700 0.70712600 1 Ni Ni33 1 0.34770300 0.64027600 0.20712600 1 " 1203662,mp-1203662,False,0.7888134859090865,-0.8572035806818179,1997,"# generated using pymatgen data_FeH2(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17333800 _cell_length_b 8.47132400 _cell_length_c 9.33732513 _cell_angle_alpha 84.04825503 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeH2(CO3)2 _chemical_formula_sum 'Fe4 H8 C8 O24' _cell_volume 564.34892926 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.50000000 0.50000000 1 Fe Fe1 1 0.00000000 0.50000000 0.00000000 1 Fe Fe2 1 0.00000000 0.00000000 0.50000000 1 Fe Fe3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.70948800 0.41344200 0.77072700 1 H H5 1 0.20948800 0.58655800 0.72927300 1 H H6 1 0.29051200 0.58655800 0.22927300 1 H H7 1 0.79051200 0.41344200 0.27072700 1 H H8 1 0.50396700 0.82705400 0.63332600 1 H H9 1 0.00396700 0.17294600 0.86667400 1 H H10 1 0.49603300 0.17294600 0.36667400 1 H H11 1 0.99603300 0.82705400 0.13332600 1 C C12 1 0.76849100 0.52990100 0.73025200 1 C C13 1 0.26849100 0.47009900 0.76974800 1 C C14 1 0.23150900 0.47009900 0.26974800 1 C C15 1 0.73150900 0.52990100 0.23025200 1 C C16 1 0.37650100 0.82604000 0.56632400 1 C C17 1 0.87650100 0.17396000 0.93367600 1 C C18 1 0.62349900 0.17396000 0.43367600 1 C C19 1 0.12349900 0.82604000 0.06632400 1 O O20 1 0.70946200 0.59592400 0.61016900 1 O O21 1 0.20946200 0.40407600 0.88983100 1 O O22 1 0.29053800 0.40407600 0.38983100 1 O O23 1 0.79053800 0.59592400 0.11016900 1 O O24 1 0.89038200 0.59146300 0.80567900 1 O O25 1 0.39038200 0.40853700 0.69432100 1 O O26 1 0.10961800 0.40853700 0.19432100 1 O O27 1 0.60961800 0.59146300 0.30567900 1 O O28 1 0.34558000 0.70516700 0.49912500 1 O O29 1 0.84558000 0.29483300 0.00087500 1 O O30 1 0.65442000 0.29483300 0.50087500 1 O O31 1 0.15442000 0.70516700 0.99912500 1 O O32 1 0.27271400 0.94624200 0.56700500 1 O O33 1 0.77271400 0.05375800 0.93299500 1 O O34 1 0.72728600 0.05375800 0.43299500 1 O O35 1 0.22728600 0.94624200 0.06700500 1 O O36 1 0.00763200 0.81680500 0.40405700 1 O O37 1 0.50763200 0.18319500 0.09594300 1 O O38 1 0.99236800 0.18319500 0.59594300 1 O O39 1 0.49236800 0.81680500 0.90405700 1 O O40 1 0.08613500 0.04949100 0.31850600 1 O O41 1 0.58613500 0.95050900 0.18149400 1 O O42 1 0.91386500 0.95050900 0.68149400 1 O O43 1 0.41386500 0.04949100 0.81850600 1 " 644003,mp-644003,False,0.017503510468755756,-2.3094107416666674,1997,"# generated using pymatgen data_BaCo2P2H2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95937900 _cell_length_b 9.82451904 _cell_length_c 9.31985588 _cell_angle_alpha 116.59133321 _cell_angle_beta 90.00323657 _cell_angle_gamma 104.61753606 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCo2P2H2O9 _chemical_formula_sum 'Ba2 Co4 P4 H4 O18' _cell_volume 389.55301860 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.52803500 0.49999000 0.75001300 1 Ba Ba1 1 0.02804600 0.50000500 0.25000600 1 Co Co2 1 0.25858800 0.85276800 0.09430200 1 Co Co3 1 0.40584200 0.14723100 0.90570200 1 Co Co4 1 0.75857000 0.85276300 0.59431100 1 Co Co5 1 0.90580900 0.14723100 0.40568700 1 P P6 1 0.14722300 0.76296800 0.72615200 1 P P7 1 0.64720700 0.76297800 0.22615600 1 P P8 1 0.88424300 0.23701900 0.77384000 1 P P9 1 0.38427500 0.23703700 0.27385000 1 H H10 1 0.24350400 0.06660600 0.59285100 1 H H11 1 0.74356200 0.06660000 0.09284800 1 H H12 1 0.67697200 0.93340200 0.90716100 1 H H13 1 0.17690400 0.93339500 0.40716100 1 O O14 1 0.09539900 0.00000900 0.49999600 1 O O15 1 0.59545600 0.00001300 0.99999100 1 O O16 1 0.17515500 0.06714300 0.21847700 1 O O17 1 0.67514700 0.06712400 0.71847200 1 O O18 1 0.60799100 0.93287000 0.28151600 1 O O19 1 0.10798700 0.93286100 0.78152200 1 O O20 1 0.06993400 0.71127000 0.86063400 1 O O21 1 0.56992600 0.71129100 0.36064800 1 O O22 1 0.85856700 0.28869600 0.63934500 1 O O23 1 0.35860400 0.28872500 0.13936400 1 O O24 1 0.43411300 0.65518400 0.07101700 1 O O25 1 0.93415800 0.65518200 0.57099600 1 O O26 1 0.27898600 0.34481300 0.42900500 1 O O27 1 0.77892600 0.34480200 0.92897800 1 O O28 1 0.45168700 0.75515100 0.69805300 1 O O29 1 0.95166700 0.75515400 0.19803500 1 O O30 1 0.19654300 0.24485600 0.80196400 1 O O31 1 0.69657600 0.24486500 0.30194500 1 " 30160,mp-30160,False,0.035034448571428456,-0.398912776428572,1997,"# generated using pymatgen data_Si(CN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68437800 _cell_length_b 6.68437800 _cell_length_c 6.68437800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si(CN2)2 _chemical_formula_sum 'Si2 C4 N8' _cell_volume 298.66408679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.50000000 0.50000000 0.50000000 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.75000000 0.25000000 0.25000000 1 C C3 1 0.25000000 0.25000000 0.75000000 1 C C4 1 0.75000000 0.75000000 0.75000000 1 C C5 1 0.25000000 0.75000000 0.25000000 1 N N6 1 0.14554100 0.85445900 0.14554100 1 N N7 1 0.64554100 0.64554100 0.64554100 1 N N8 1 0.85445900 0.85445900 0.85445900 1 N N9 1 0.35445900 0.64554100 0.35445900 1 N N10 1 0.35445900 0.35445900 0.64554100 1 N N11 1 0.64554100 0.35445900 0.35445900 1 N N12 1 0.14554100 0.14554100 0.85445900 1 N N13 1 0.85445900 0.14554100 0.14554100 1 " 643651,mp-643651,False,0.001232286388888948,-0.30426053527777774,1997,"# generated using pymatgen data_Rb3ZnH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12206048 _cell_length_b 8.12206048 _cell_length_c 8.12206048 _cell_angle_alpha 121.22804618 _cell_angle_beta 121.22804618 _cell_angle_gamma 87.88580487 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3ZnH5 _chemical_formula_sum 'Rb6 Zn2 H10' _cell_volume 371.55711513 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.68128000 0.18128000 0.86256100 1 Rb Rb1 1 0.31872000 0.81872000 0.13743900 1 Rb Rb2 1 0.18128000 0.31872000 0.50000000 1 Rb Rb3 1 0.81872000 0.68128000 0.50000000 1 Rb Rb4 1 0.75000000 0.75000000 0.00000000 1 Rb Rb5 1 0.25000000 0.25000000 0.00000000 1 Zn Zn6 1 0.75000000 0.25000000 0.50000000 1 Zn Zn7 1 0.25000000 0.75000000 0.50000000 1 H H8 1 0.95488900 0.45488900 0.73941100 1 H H9 1 0.71547900 0.21547900 0.26058900 1 H H10 1 0.45488900 0.71547900 0.50000000 1 H H11 1 0.21547900 0.95488900 0.50000000 1 H H12 1 0.04511100 0.54511100 0.26058900 1 H H13 1 0.28452100 0.78452100 0.73941100 1 H H14 1 0.54511100 0.28452100 0.50000000 1 H H15 1 0.78452100 0.04511100 0.50000000 1 H H16 1 0.00000000 0.00000000 0.00000000 1 H H17 1 0.50000000 0.50000000 0.00000000 1 " 640051,mp-640051,False,0.0,-0.3213065380000003,1997,"# generated using pymatgen data_Pu2Ni2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11563400 _cell_length_b 7.11563400 _cell_length_c 3.90253300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2Ni2Sn _chemical_formula_sum 'Pu4 Ni4 Sn2' _cell_volume 197.59401565 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.17474700 0.32525300 0.50000000 1 Pu Pu1 1 0.67474700 0.17474700 0.50000000 1 Pu Pu2 1 0.82525300 0.67474700 0.50000000 1 Pu Pu3 1 0.32525300 0.82525300 0.50000000 1 Ni Ni4 1 0.12325300 0.62325300 0.00000000 1 Ni Ni5 1 0.62325300 0.87674700 0.00000000 1 Ni Ni6 1 0.37674700 0.12325300 0.00000000 1 Ni Ni7 1 0.87674700 0.37674700 0.00000000 1 Sn Sn8 1 0.00000000 0.00000000 0.00000000 1 Sn Sn9 1 0.50000000 0.50000000 0.00000000 1 " 643655,mp-643655,False,0.0,-2.081724793645834,1997,"# generated using pymatgen data_LiAl2H6ClO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15984625 _cell_length_b 5.15984625 _cell_length_c 14.28458300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000316 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl2H6ClO6 _chemical_formula_sum 'Li2 Al4 H12 Cl2 O12' _cell_volume 329.36064618 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.66666700 0.33333300 0.50000000 1 Al Al3 1 0.33333300 0.66666700 0.50000000 1 Al Al4 1 0.33333300 0.66666700 0.00000000 1 Al Al5 1 0.66666700 0.33333300 0.00000000 1 H H6 1 0.31134200 0.00000000 0.86671000 1 H H7 1 0.00000000 0.31134200 0.86671000 1 H H8 1 0.68865800 0.68865800 0.86671000 1 H H9 1 0.68865800 0.00000000 0.13329000 1 H H10 1 0.00000000 0.68865800 0.13329000 1 H H11 1 0.31134200 0.31134200 0.13329000 1 H H12 1 0.68865800 0.00000000 0.36671000 1 H H13 1 0.00000000 0.68865800 0.36671000 1 H H14 1 0.31134200 0.31134200 0.36671000 1 H H15 1 0.31134200 0.00000000 0.63329000 1 H H16 1 0.00000000 0.31134200 0.63329000 1 H H17 1 0.68865800 0.68865800 0.63329000 1 Cl Cl18 1 0.00000000 0.00000000 0.25000000 1 Cl Cl19 1 0.00000000 0.00000000 0.75000000 1 O O20 1 0.36793600 0.00000000 0.93223000 1 O O21 1 0.00000000 0.36793600 0.93223000 1 O O22 1 0.63206400 0.63206400 0.93223000 1 O O23 1 0.63206400 0.00000000 0.06777000 1 O O24 1 0.00000000 0.63206400 0.06777000 1 O O25 1 0.36793600 0.36793600 0.06777000 1 O O26 1 0.63206400 0.00000000 0.43223000 1 O O27 1 0.00000000 0.63206400 0.43223000 1 O O28 1 0.36793600 0.36793600 0.43223000 1 O O29 1 0.36793600 0.00000000 0.56777000 1 O O30 1 0.00000000 0.36793600 0.56777000 1 O O31 1 0.63206400 0.63206400 0.56777000 1 " 640045,mp-640045,False,0.0,-0.1814165530392156,1997,"# generated using pymatgen data_Ti8Bi9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.32017200 _cell_length_b 10.32017200 _cell_length_c 7.48178700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti8Bi9 _chemical_formula_sum 'Ti16 Bi18' _cell_volume 796.85483295 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.50000000 0.00000000 0.42207900 1 Ti Ti1 1 0.85829200 0.00000000 0.85238400 1 Ti Ti2 1 0.00000000 0.50000000 0.07994300 1 Ti Ti3 1 0.00000000 0.14170800 0.14761600 1 Ti Ti4 1 0.00000000 0.85829200 0.14761600 1 Ti Ti5 1 0.64170800 0.50000000 0.14761600 1 Ti Ti6 1 0.50000000 0.00000000 0.92005700 1 Ti Ti7 1 0.14170800 0.00000000 0.85238400 1 Ti Ti8 1 0.35829200 0.50000000 0.14761600 1 Ti Ti9 1 0.25000000 0.75000000 0.00000000 1 Ti Ti10 1 0.50000000 0.35829200 0.85238400 1 Ti Ti11 1 0.00000000 0.50000000 0.57792100 1 Ti Ti12 1 0.75000000 0.25000000 0.00000000 1 Ti Ti13 1 0.50000000 0.64170800 0.85238400 1 Ti Ti14 1 0.75000000 0.75000000 0.00000000 1 Ti Ti15 1 0.25000000 0.25000000 0.00000000 1 Bi Bi16 1 0.66511000 0.16511000 0.65307800 1 Bi Bi17 1 0.50000000 0.23707800 0.19218800 1 Bi Bi18 1 0.00000000 0.00000000 0.50000000 1 Bi Bi19 1 0.16511000 0.66511000 0.34692200 1 Bi Bi20 1 0.23707800 0.50000000 0.80781200 1 Bi Bi21 1 0.66511000 0.83489000 0.65307800 1 Bi Bi22 1 0.00000000 0.26292200 0.80781200 1 Bi Bi23 1 0.73707800 0.00000000 0.19218800 1 Bi Bi24 1 0.50000000 0.76292200 0.19218800 1 Bi Bi25 1 0.26292200 0.00000000 0.19218800 1 Bi Bi26 1 0.33489000 0.83489000 0.65307800 1 Bi Bi27 1 0.76292200 0.50000000 0.80781200 1 Bi Bi28 1 0.50000000 0.50000000 0.50000000 1 Bi Bi29 1 0.00000000 0.73707800 0.80781200 1 Bi Bi30 1 0.16511000 0.33489000 0.34692200 1 Bi Bi31 1 0.83489000 0.33489000 0.34692200 1 Bi Bi32 1 0.33489000 0.16511000 0.65307800 1 Bi Bi33 1 0.83489000 0.66511000 0.34692200 1 " 640044,mp-640044,False,0.6702067869999997,0.19753247999999957,1997,"# generated using pymatgen data_Pu2SnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56717800 _cell_length_b 7.56717800 _cell_length_c 3.82531300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2SnPd2 _chemical_formula_sum 'Pu4 Sn2 Pd4' _cell_volume 219.04577259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.67460300 0.17460300 0.50000000 1 Pu Pu1 1 0.17460300 0.32539700 0.50000000 1 Pu Pu2 1 0.32539700 0.82539700 0.50000000 1 Pu Pu3 1 0.82539700 0.67460300 0.50000000 1 Sn Sn4 1 0.50000000 0.50000000 0.00000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 Pd Pd6 1 0.87007500 0.37007500 0.00000000 1 Pd Pd7 1 0.37007500 0.12992500 0.00000000 1 Pd Pd8 1 0.62992500 0.87007500 0.00000000 1 Pd Pd9 1 0.12992500 0.62992500 0.00000000 1 " 640039,mp-640039,False,0.0,-0.5111524070000002,1997,"# generated using pymatgen data_Pu2InRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52612300 _cell_length_b 7.52612300 _cell_length_c 3.76341400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2InRh2 _chemical_formula_sum 'Pu4 In2 Rh4' _cell_volume 213.16928065 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.66642900 0.16642900 0.50000000 1 Pu Pu1 1 0.16642900 0.33357100 0.50000000 1 Pu Pu2 1 0.83357100 0.66642900 0.50000000 1 Pu Pu3 1 0.33357100 0.83357100 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 0.86276600 0.36276600 0.00000000 1 Rh Rh7 1 0.13723400 0.63723400 0.00000000 1 Rh Rh8 1 0.63723400 0.86276600 0.00000000 1 Rh Rh9 1 0.36276600 0.13723400 0.00000000 1 " 558399,mp-558399,False,0.02077735423075655,-2.272450835000001,1997,"# generated using pymatgen data_P3RuO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43394143 _cell_length_b 7.43394143 _cell_length_c 9.59282368 _cell_angle_alpha 57.85749365 _cell_angle_beta 57.85749365 _cell_angle_gamma 52.59330657 _symmetry_Int_Tables_number 1 _chemical_formula_structural P3RuO9 _chemical_formula_sum 'P6 Ru2 O18' _cell_volume 338.94019027 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.70549300 0.52120700 0.82199800 1 P P1 1 0.05290500 0.94709500 0.25000000 1 P P2 1 0.52120700 0.70549300 0.32199800 1 P P3 1 0.47879300 0.29450700 0.67800200 1 P P4 1 0.29450700 0.47879300 0.17800200 1 P P5 1 0.94709500 0.05290500 0.75000000 1 Ru Ru6 1 0.00000000 0.50000000 0.00000000 1 Ru Ru7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.96111500 0.83648600 0.90754500 1 O O9 1 0.03888500 0.16351400 0.09245500 1 O O10 1 0.60535000 0.66695300 0.67341900 1 O O11 1 0.14970800 0.40346000 0.17462900 1 O O12 1 0.86150600 0.25173900 0.82157900 1 O O13 1 0.85029200 0.59654000 0.82537100 1 O O14 1 0.40346000 0.14970800 0.67462900 1 O O15 1 0.74826100 0.13849400 0.67842100 1 O O16 1 0.39465000 0.33304700 0.32658100 1 O O17 1 0.33304700 0.39465000 0.82658100 1 O O18 1 0.83648600 0.96111500 0.40754500 1 O O19 1 0.16351400 0.03888500 0.59245500 1 O O20 1 0.50000000 0.50000000 0.50000000 1 O O21 1 0.13849400 0.74826100 0.17842100 1 O O22 1 0.25173900 0.86150600 0.32157900 1 O O23 1 0.59654000 0.85029200 0.32537100 1 O O24 1 0.66695300 0.60535000 0.17341900 1 O O25 1 0.50000000 0.50000000 0.00000000 1 " 22252,mp-22252,False,0.00975888662496871,-2.5858990175833334,1997,"# generated using pymatgen data_LaFe3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17918970 _cell_length_b 6.17918970 _cell_length_c 6.17919034 _cell_angle_alpha 103.67164444 _cell_angle_beta 103.67164444 _cell_angle_gamma 103.67164489 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaFe3(BO3)4 _chemical_formula_sum 'La1 Fe3 B4 O12' _cell_volume 211.81733484 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 0.44850100 0.55149900 1 Fe Fe2 1 0.55149900 0.00000000 0.44850100 1 Fe Fe3 1 0.44850100 0.55149900 0.00000000 1 B B4 1 0.50000000 0.05470000 0.94530000 1 B B5 1 0.94530000 0.50000000 0.05470000 1 B B6 1 0.05470000 0.94530000 0.50000000 1 B B7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.37706400 0.21323300 0.97098900 1 O O9 1 0.02901100 0.78676700 0.62293600 1 O O10 1 0.78676700 0.62293600 0.02901100 1 O O11 1 0.62293600 0.02901100 0.78676700 1 O O12 1 0.64325800 0.35674200 0.50000000 1 O O13 1 0.35674200 0.50000000 0.64325800 1 O O14 1 0.50000000 0.64325800 0.35674200 1 O O15 1 0.91133200 0.08866800 0.50000000 1 O O16 1 0.08866800 0.50000000 0.91133200 1 O O17 1 0.50000000 0.91133200 0.08866800 1 O O18 1 0.21323300 0.97098900 0.37706400 1 O O19 1 0.97098900 0.37706400 0.21323300 1 " 726226,mp-726226,False,0.29181140881944234,-0.5738322312500005,1997,"# generated using pymatgen data_P3N4Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32497900 _cell_length_b 8.64844813 _cell_length_c 11.58966166 _cell_angle_alpha 100.25243427 _cell_angle_beta 104.74057114 _cell_angle_gamma 98.44764079 _symmetry_Int_Tables_number 1 _chemical_formula_structural P3N4Cl5 _chemical_formula_sum 'P6 N8 Cl10' _cell_volume 590.88258102 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.50761500 0.34335700 0.71268700 1 P P1 1 0.49238500 0.65664300 0.28731300 1 P P2 1 0.43866100 0.01521500 0.70048100 1 P P3 1 0.56133900 0.98478500 0.29951900 1 P P4 1 0.40769900 0.22556800 0.90582000 1 P P5 1 0.59230100 0.77443200 0.09418000 1 N N6 1 0.48935100 0.16464800 0.64111400 1 N N7 1 0.51064900 0.83535200 0.35888600 1 N N8 1 0.40060900 0.04824600 0.83319100 1 N N9 1 0.59939100 0.95175400 0.16680900 1 N N10 1 0.45343200 0.37196500 0.84136700 1 N N11 1 0.54656800 0.62803500 0.15863300 1 N N12 1 0.60625700 0.26495900 0.04194700 1 N N13 1 0.39374300 0.73504100 0.95805300 1 Cl Cl14 1 0.81352600 0.47161500 0.73379200 1 Cl Cl15 1 0.18647400 0.52838500 0.26620800 1 Cl Cl16 1 0.30859500 0.45206800 0.60173200 1 Cl Cl17 1 0.69140500 0.54793200 0.39826800 1 Cl Cl18 1 0.16902500 0.85914500 0.58318900 1 Cl Cl19 1 0.83097500 0.14085500 0.41681100 1 Cl Cl20 1 0.68184600 0.88932100 0.70339200 1 Cl Cl21 1 0.31815400 0.11067900 0.29660800 1 Cl Cl22 1 0.12560100 0.22949300 0.95678400 1 Cl Cl23 1 0.87439900 0.77050700 0.04321600 1 " 643683,mp-643683,False,0.0,-0.507294703846153,1997,"# generated using pymatgen data_Ba5(Ga3H)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80747862 _cell_length_b 7.80747862 _cell_length_c 14.46809800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000523 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5(Ga3H)2 _chemical_formula_sum 'Ba10 Ga12 H4' _cell_volume 763.77186727 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.69083700 0.02284100 0.76308400 1 Ba Ba1 1 0.97715900 0.66799600 0.76308400 1 Ba Ba2 1 0.33200400 0.30916300 0.76308400 1 Ba Ba3 1 0.97715900 0.30916300 0.26308400 1 Ba Ba4 1 0.33200400 0.02284100 0.26308400 1 Ba Ba5 1 0.69083700 0.66799600 0.26308400 1 Ba Ba6 1 0.66666700 0.33333300 0.53088600 1 Ba Ba7 1 0.66666700 0.33333300 0.03088600 1 Ba Ba8 1 0.00000000 0.00000000 0.49838600 1 Ba Ba9 1 0.00000000 0.00000000 0.99838600 1 Ga Ga10 1 0.14145100 0.45888300 0.58940900 1 Ga Ga11 1 0.54111700 0.68256800 0.58940900 1 Ga Ga12 1 0.31743200 0.85854900 0.58940900 1 Ga Ga13 1 0.54111700 0.85854900 0.08940900 1 Ga Ga14 1 0.31743200 0.45888300 0.08940900 1 Ga Ga15 1 0.14145100 0.68256800 0.08940900 1 Ga Ga16 1 0.12560500 0.47382600 0.93400500 1 Ga Ga17 1 0.52617400 0.65177900 0.93400500 1 Ga Ga18 1 0.34822100 0.87439500 0.93400500 1 Ga Ga19 1 0.52617400 0.87439500 0.43400500 1 Ga Ga20 1 0.34822100 0.47382600 0.43400500 1 Ga Ga21 1 0.12560500 0.65177900 0.43400500 1 H H22 1 0.00000000 0.00000000 0.81636700 1 H H23 1 0.00000000 0.00000000 0.31636700 1 H H24 1 0.66666700 0.33333300 0.71870400 1 H H25 1 0.66666700 0.33333300 0.21870400 1 " 643697,mp-643697,False,0.0,-0.16519748838122597,1997,"# generated using pymatgen data_Rb3MnH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28279101 _cell_length_b 8.28279101 _cell_length_c 8.28279101 _cell_angle_alpha 122.18919022 _cell_angle_beta 122.18919022 _cell_angle_gamma 86.24827125 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3MnH5 _chemical_formula_sum 'Rb6 Mn2 H10' _cell_volume 387.60428103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.25000000 0.00000000 1 Rb Rb1 1 0.75000000 0.75000000 0.00000000 1 Rb Rb2 1 0.18648300 0.68648300 0.87296500 1 Rb Rb3 1 0.81351700 0.31351700 0.12703500 1 Rb Rb4 1 0.68648300 0.81351700 0.50000000 1 Rb Rb5 1 0.31351700 0.18648300 0.50000000 1 Mn Mn6 1 0.25000000 0.75000000 0.50000000 1 Mn Mn7 1 0.75000000 0.25000000 0.50000000 1 H H8 1 0.46140900 0.96140900 0.74898300 1 H H9 1 0.21242600 0.71242600 0.25101700 1 H H10 1 0.96140900 0.21242600 0.50000000 1 H H11 1 0.71242600 0.46140900 0.50000000 1 H H12 1 0.53859100 0.03859100 0.25101700 1 H H13 1 0.78757400 0.28757400 0.74898300 1 H H14 1 0.03859100 0.78757400 0.50000000 1 H H15 1 0.28757400 0.53859100 0.50000000 1 H H16 1 0.50000000 0.50000000 0.00000000 1 H H17 1 0.00000000 0.00000000 0.00000000 1 " 568904,mp-568904,False,0.0,-1.1952597657062498,1997,"# generated using pymatgen data_KTh(SbSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.31653200 _cell_length_b 4.30029100 _cell_length_c 17.29398677 _cell_angle_alpha 87.40213221 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTh(SbSe3)2 _chemical_formula_sum 'K4 Th4 Sb8 Se24' _cell_volume 1137.90717979 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.28673000 0.73547800 0.67286700 1 K K1 1 0.21327000 0.73547800 0.17286700 1 K K2 1 0.71327000 0.26452200 0.32713300 1 K K3 1 0.78673000 0.26452200 0.82713300 1 Th Th4 1 0.87095000 0.29982300 0.09104600 1 Th Th5 1 0.12905000 0.70017700 0.90895400 1 Th Th6 1 0.62905000 0.29982300 0.59104600 1 Th Th7 1 0.37095000 0.70017700 0.40895400 1 Sb Sb8 1 0.87366900 0.73070200 0.52577300 1 Sb Sb9 1 0.62633100 0.73070200 0.02577300 1 Sb Sb10 1 0.37366900 0.26929800 0.97422700 1 Sb Sb11 1 0.97426400 0.75359200 0.29654300 1 Sb Sb12 1 0.47426400 0.24640800 0.20345700 1 Sb Sb13 1 0.02573600 0.24640800 0.70345700 1 Sb Sb14 1 0.12633100 0.26929800 0.47422700 1 Sb Sb15 1 0.52573600 0.75359200 0.79654300 1 Se Se16 1 0.52942000 0.66386000 0.30257400 1 Se Se17 1 0.02942000 0.33614000 0.19742600 1 Se Se18 1 0.97058000 0.66386000 0.80257400 1 Se Se19 1 0.17075600 0.73075500 0.37334300 1 Se Se20 1 0.82924400 0.26924500 0.62665700 1 Se Se21 1 0.91871500 0.31994400 0.40831500 1 Se Se22 1 0.08128500 0.68005600 0.59168500 1 Se Se23 1 0.79457000 0.79080000 0.98489700 1 Se Se24 1 0.32924400 0.73075500 0.87334300 1 Se Se25 1 0.70543000 0.79080000 0.48489700 1 Se Se26 1 0.67075600 0.26924500 0.12665700 1 Se Se27 1 0.41871500 0.68005600 0.09168500 1 Se Se28 1 0.01334300 0.81965100 0.05896000 1 Se Se29 1 0.17251000 0.21160800 0.78946700 1 Se Se30 1 0.47058000 0.33614000 0.69742600 1 Se Se31 1 0.32749000 0.21160800 0.28946700 1 Se Se32 1 0.58128500 0.31994400 0.90831500 1 Se Se33 1 0.82749000 0.78839200 0.21053300 1 Se Se34 1 0.67251000 0.78839200 0.71053300 1 Se Se35 1 0.20543000 0.20920000 0.01510300 1 Se Se36 1 0.98665700 0.18034900 0.94104000 1 Se Se37 1 0.48665700 0.81965100 0.55896000 1 Se Se38 1 0.51334300 0.18034900 0.44104000 1 Se Se39 1 0.29457000 0.20920000 0.51510300 1 " 643702,mp-643702,False,0.0024161780555558288,-0.30508030708812267,1997,"# generated using pymatgen data_Cs3ZnH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53078685 _cell_length_b 8.53078685 _cell_length_c 8.53078685 _cell_angle_alpha 121.34915341 _cell_angle_beta 121.34915341 _cell_angle_gamma 87.67866231 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3ZnH5 _chemical_formula_sum 'Cs6 Zn2 H10' _cell_volume 429.65250039 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.18043200 0.68043200 0.86086400 1 Cs Cs1 1 0.81956800 0.31956800 0.13913600 1 Cs Cs2 1 0.68043200 0.81956800 0.50000000 1 Cs Cs3 1 0.31956800 0.18043200 0.50000000 1 Cs Cs4 1 0.25000000 0.25000000 0.00000000 1 Cs Cs5 1 0.75000000 0.75000000 0.00000000 1 Zn Zn6 1 0.25000000 0.75000000 0.50000000 1 Zn Zn7 1 0.75000000 0.25000000 0.50000000 1 H H8 1 0.44511100 0.94511100 0.72952500 1 H H9 1 0.21558600 0.71558600 0.27047500 1 H H10 1 0.94511100 0.21558600 0.50000000 1 H H11 1 0.71558600 0.44511100 0.50000000 1 H H12 1 0.55488900 0.05488900 0.27047500 1 H H13 1 0.78441400 0.28441400 0.72952500 1 H H14 1 0.05488900 0.78441400 0.50000000 1 H H15 1 0.28441400 0.55488900 0.50000000 1 H H16 1 0.50000000 0.50000000 0.00000000 1 H H17 1 0.00000000 0.00000000 0.00000000 1 " 643706,mp-643706,False,0.0,-0.1711323746360153,1997,"# generated using pymatgen data_Cs3MnH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69208910 _cell_length_b 8.69208910 _cell_length_c 8.69208910 _cell_angle_alpha 121.90306205 _cell_angle_beta 121.90306205 _cell_angle_gamma 86.73423977 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3MnH5 _chemical_formula_sum 'Cs6 Mn2 H10' _cell_volume 450.20986924 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.25000000 0.00000000 1 Cs Cs1 1 0.75000000 0.75000000 0.00000000 1 Cs Cs2 1 0.18337600 0.68337600 0.86675100 1 Cs Cs3 1 0.81662400 0.31662400 0.13324900 1 Cs Cs4 1 0.68337600 0.81662400 0.50000000 1 Cs Cs5 1 0.31662400 0.18337600 0.50000000 1 Mn Mn6 1 0.25000000 0.75000000 0.50000000 1 Mn Mn7 1 0.75000000 0.25000000 0.50000000 1 H H8 1 0.45328600 0.95328600 0.73849800 1 H H9 1 0.21478800 0.71478800 0.26150200 1 H H10 1 0.95328600 0.21478800 0.50000000 1 H H11 1 0.71478800 0.45328600 0.50000000 1 H H12 1 0.54671400 0.04671400 0.26150200 1 H H13 1 0.78521200 0.28521200 0.73849800 1 H H14 1 0.04671400 0.78521200 0.50000000 1 H H15 1 0.28521200 0.54671400 0.50000000 1 H H16 1 0.50000000 0.50000000 0.00000000 1 H H17 1 0.00000000 0.00000000 0.00000000 1 " 643718,mp-643718,False,0.004839565624999764,-0.497634705,1997,"# generated using pymatgen data_BaMgH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20063090 _cell_length_b 7.20063090 _cell_length_c 5.70762100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.08738515 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMgH4 _chemical_formula_sum 'Ba2 Mg2 H8' _cell_volume 165.11033526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.63742700 0.36257300 0.75000000 1 Ba Ba1 1 0.36257300 0.63742700 0.25000000 1 Mg Mg2 1 0.90502500 0.09497500 0.75000000 1 Mg Mg3 1 0.09497500 0.90502500 0.25000000 1 H H4 1 0.81111300 0.18888700 0.99037800 1 H H5 1 0.18888700 0.81111300 0.00962200 1 H H6 1 0.81111300 0.18888700 0.50962200 1 H H7 1 0.18888700 0.81111300 0.49037800 1 H H8 1 0.41896400 0.58103600 0.75000000 1 H H9 1 0.58103600 0.41896400 0.25000000 1 H H10 1 0.00000000 0.00000000 0.00000000 1 H H11 1 0.00000000 0.00000000 0.50000000 1 " 643735,mp-643735,False,0.0,-0.8238250882352949,1997,"# generated using pymatgen data_H8Pd(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97307100 _cell_length_b 6.97510800 _cell_length_c 12.16509851 _cell_angle_alpha 55.06765049 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8Pd(NCl3)2 _chemical_formula_sum 'H16 Pd2 N4 Cl12' _cell_volume 485.08045470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.52361100 0.61933700 0.23570600 1 H H1 1 0.97638900 0.61933700 0.73570600 1 H H2 1 0.47638900 0.38066300 0.76429400 1 H H3 1 0.02361100 0.38066300 0.26429400 1 H H4 1 0.57430700 0.71120100 0.33479800 1 H H5 1 0.92569300 0.71120100 0.83479800 1 H H6 1 0.42569300 0.28879900 0.66520200 1 H H7 1 0.07430700 0.28879900 0.16520200 1 H H8 1 0.35492200 0.75792100 0.26429200 1 H H9 1 0.14507800 0.75792100 0.76429200 1 H H10 1 0.64507800 0.24207900 0.73570800 1 H H11 1 0.85492200 0.24207900 0.23570800 1 H H12 1 0.54777000 0.90802000 0.16819500 1 H H13 1 0.95223000 0.90802000 0.66819500 1 H H14 1 0.45223000 0.09198000 0.83180500 1 H H15 1 0.04777000 0.09198000 0.33180500 1 Pd Pd16 1 0.50000000 0.00000000 0.50000000 1 Pd Pd17 1 0.00000000 0.00000000 0.00000000 1 N N18 1 0.50040200 0.74962000 0.25056000 1 N N19 1 0.99959800 0.74962000 0.75056000 1 N N20 1 0.49959800 0.25038000 0.74944000 1 N N21 1 0.00040200 0.25038000 0.24944000 1 Cl Cl22 1 0.72909000 0.75137600 0.49979100 1 Cl Cl23 1 0.77091000 0.75137600 0.99979100 1 Cl Cl24 1 0.27091000 0.24862400 0.50020900 1 Cl Cl25 1 0.22909000 0.24862400 0.00020900 1 Cl Cl26 1 0.25112600 0.77496400 0.49599500 1 Cl Cl27 1 0.24887400 0.77496400 0.99599500 1 Cl Cl28 1 0.74887400 0.22503600 0.50400500 1 Cl Cl29 1 0.75112600 0.22503600 0.00400500 1 Cl Cl30 1 0.50543500 0.24053700 0.26320800 1 Cl Cl31 1 0.99456500 0.24053700 0.76320800 1 Cl Cl32 1 0.49456500 0.75946300 0.73679200 1 Cl Cl33 1 0.00543500 0.75946300 0.23679200 1 " 19043,mp-19043,False,0.007664512374999433,-2.9667815593333344,1997,"# generated using pymatgen data_LiV(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62470558 _cell_length_b 6.62470558 _cell_length_c 5.36607803 _cell_angle_alpha 74.41922341 _cell_angle_beta 74.41922341 _cell_angle_gamma 83.73454912 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV(SiO3)2 _chemical_formula_sum 'Li2 V2 Si4 O12' _cell_volume 218.33594957 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.74362800 0.25637200 0.75000000 1 Li Li1 1 0.25637200 0.74362800 0.25000000 1 V V2 1 0.09785900 0.90214100 0.75000000 1 V V3 1 0.90214100 0.09785900 0.25000000 1 Si Si4 1 0.20840500 0.38713900 0.73081900 1 Si Si5 1 0.79159500 0.61286100 0.26918100 1 Si Si6 1 0.38713900 0.20840500 0.23081900 1 Si Si7 1 0.61286100 0.79159500 0.76918100 1 O O8 1 0.20269300 0.03200900 0.35088700 1 O O9 1 0.64115500 0.64968500 0.06606700 1 O O10 1 0.35031500 0.35884500 0.43393300 1 O O11 1 0.35884500 0.35031500 0.93393300 1 O O12 1 0.64968500 0.64115500 0.56606700 1 O O13 1 0.88486200 0.37427300 0.33313000 1 O O14 1 0.79730700 0.96799100 0.64911300 1 O O15 1 0.03200900 0.20269300 0.85088700 1 O O16 1 0.62572700 0.11513800 0.16687000 1 O O17 1 0.11513800 0.62572700 0.66687000 1 O O18 1 0.37427300 0.88486200 0.83313000 1 O O19 1 0.96799100 0.79730700 0.14911300 1 " 643749,mp-643749,False,0.0020267369999995566,-3.7228936976,1997,"# generated using pymatgen data_KCaF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.87409900 _cell_length_b 6.22474300 _cell_length_c 6.27264595 _cell_angle_alpha 89.60780972 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaF3 _chemical_formula_sum 'K4 Ca4 F12' _cell_volume 346.48648213 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.00040800 0.53024600 1 K K1 1 0.75000000 0.99959200 0.46975400 1 K K2 1 0.25000000 0.50265300 0.02453200 1 K K3 1 0.75000000 0.49734700 0.97546800 1 Ca Ca4 1 0.50000000 0.00000000 0.00000000 1 Ca Ca5 1 0.00000000 0.00000000 0.00000000 1 Ca Ca6 1 0.50000000 0.50000000 0.50000000 1 Ca Ca7 1 0.00000000 0.50000000 0.50000000 1 F F8 1 0.25000000 0.06473800 0.96194200 1 F F9 1 0.75000000 0.93526200 0.03805800 1 F F10 1 0.25000000 0.43103800 0.50334300 1 F F11 1 0.75000000 0.56896200 0.49665700 1 F F12 1 0.52321700 0.30024100 0.20077800 1 F F13 1 0.47678300 0.69975900 0.79922200 1 F F14 1 0.02321700 0.69975900 0.79922200 1 F F15 1 0.97678300 0.30024100 0.20077800 1 F F16 1 0.45758000 0.79761000 0.29727600 1 F F17 1 0.54242000 0.20239000 0.70272400 1 F F18 1 0.95758000 0.20239000 0.70272400 1 F F19 1 0.04242000 0.79761000 0.29727600 1 " 558279,mp-558279,False,0.0017842911458263444,-1.3973371226388884,1997,"# generated using pymatgen data_Tl2Te3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96750400 _cell_length_b 7.62993062 _cell_length_c 10.35329940 _cell_angle_alpha 93.00024075 _cell_angle_beta 109.14378359 _cell_angle_gamma 111.92835477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Te3O7 _chemical_formula_sum 'Tl4 Te6 O14' _cell_volume 472.64815943 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.88683600 0.14563900 0.83028200 1 Tl Tl1 1 0.29553400 0.04050800 0.56595600 1 Tl Tl2 1 0.11316400 0.85436100 0.16971800 1 Tl Tl3 1 0.70446600 0.95949200 0.43404400 1 Te Te4 1 0.48771800 0.20914700 0.98961700 1 Te Te5 1 0.13535100 0.35218200 0.23772100 1 Te Te6 1 0.25958900 0.50620500 0.66465300 1 Te Te7 1 0.86464900 0.64781800 0.76227900 1 Te Te8 1 0.51228200 0.79085300 0.01038300 1 Te Te9 1 0.74041100 0.49379500 0.33534700 1 O O10 1 0.05689500 0.46986000 0.37092200 1 O O11 1 0.55723000 0.46019900 0.69165200 1 O O12 1 0.16835900 0.15057500 0.32442300 1 O O13 1 0.35009500 0.90476100 0.87713400 1 O O14 1 0.83164100 0.84942500 0.67557700 1 O O15 1 0.32221600 0.53453300 0.86545100 1 O O16 1 0.67778400 0.46546700 0.13454900 1 O O17 1 0.64990500 0.09523900 0.12286600 1 O O18 1 0.89085400 0.76098700 0.36653800 1 O O19 1 0.44277000 0.53980100 0.30834800 1 O O20 1 0.94310500 0.53014000 0.62907800 1 O O21 1 0.76450300 0.84365900 0.96499300 1 O O22 1 0.10914600 0.23901300 0.63346200 1 O O23 1 0.23549700 0.15634100 0.03500700 1 " 568924,mp-568924,False,0.0,-0.5661074872222223,1997,"# generated using pymatgen data_PrB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83037881 _cell_length_b 5.83037881 _cell_length_c 5.83037881 _cell_angle_alpha 140.99865390 _cell_angle_beta 140.99865390 _cell_angle_gamma 56.34007755 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrB2Rh2C _chemical_formula_sum 'Pr1 B2 Rh2 C1' _cell_volume 77.87836067 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.64604400 0.64604400 0.00000000 1 B B2 1 0.35395600 0.35395600 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 30161,mp-30161,False,0.0,-0.8678944499999994,1997,"# generated using pymatgen data_Si2CN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41905997 _cell_length_b 7.41905997 _cell_length_c 5.52074500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 141.52741325 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2CN4 _chemical_formula_sum 'Si4 C2 N8' _cell_volume 189.05303898 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.63747800 0.23269300 0.59740100 1 Si Si1 1 0.23269300 0.63747800 0.40259900 1 Si Si2 1 0.13747800 0.73269300 0.90259900 1 Si Si3 1 0.73269300 0.13747800 0.09740100 1 C C4 1 0.48364100 0.48364100 0.50000000 1 C C5 1 0.98364100 0.98364100 0.00000000 1 N N6 1 0.57510100 0.40395200 0.53078800 1 N N7 1 0.40395200 0.57510100 0.46921200 1 N N8 1 0.81798800 0.36114800 0.87393600 1 N N9 1 0.36114800 0.81798800 0.12606400 1 N N10 1 0.31798800 0.86114800 0.62606400 1 N N11 1 0.86114800 0.31798800 0.37393600 1 N N12 1 0.90395200 0.07510100 0.03078800 1 N N13 1 0.07510100 0.90395200 0.96921200 1 " 1178872,mp-1178872,False,0.2665143054166643,-1.5842151228906254,1997,"# generated using pymatgen data_USe2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71488057 _cell_length_b 8.71488057 _cell_length_c 5.74031989 _cell_angle_alpha 87.80900334 _cell_angle_beta 87.80900334 _cell_angle_gamma 99.30455063 _symmetry_Int_Tables_number 1 _chemical_formula_structural USe2O9 _chemical_formula_sum 'U2 Se4 O18' _cell_volume 429.48547180 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.30738700 0.69261300 0.25000000 1 U U1 1 0.69261300 0.30738700 0.75000000 1 Se Se2 1 0.88590800 0.72990400 0.55648800 1 Se Se3 1 0.27009600 0.11409200 0.94351200 1 Se Se4 1 0.11409200 0.27009600 0.44351200 1 Se Se5 1 0.72990400 0.88590800 0.05648800 1 O O6 1 0.39466100 0.79013400 0.49408400 1 O O7 1 0.20986600 0.60533900 0.00591600 1 O O8 1 0.60533900 0.20986600 0.50591600 1 O O9 1 0.79013400 0.39466100 0.99408400 1 O O10 1 0.47933000 0.52067000 0.25000000 1 O O11 1 0.52067000 0.47933000 0.75000000 1 O O12 1 0.06058700 0.72537200 0.43178300 1 O O13 1 0.27462800 0.93941300 0.06821700 1 O O14 1 0.93941300 0.27462800 0.56821700 1 O O15 1 0.72537200 0.06058700 0.93178300 1 O O16 1 0.77562800 0.55461200 0.53356500 1 O O17 1 0.44538800 0.22437200 0.96643500 1 O O18 1 0.22437200 0.44538800 0.46643500 1 O O19 1 0.55461200 0.77562800 0.03356500 1 O O20 1 0.80258500 0.87052100 0.41732800 1 O O21 1 0.12947900 0.19741500 0.08267200 1 O O22 1 0.19741500 0.12947900 0.58267200 1 O O23 1 0.87052100 0.80258500 0.91732800 1 " 21444,mp-21444,False,0.08269598800520228,-2.6309643379202594,1997,"# generated using pymatgen data_LaMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84352800 _cell_length_b 7.74964200 _cell_length_c 8.79738000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMn2O5 _chemical_formula_sum 'La4 Mn8 O20' _cell_volume 398.39155279 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.35426400 0.67280000 1 La La1 1 0.00000000 0.64573600 0.32720000 1 La La2 1 0.00000000 0.85426400 0.82720000 1 La La3 1 0.00000000 0.14573600 0.17280000 1 Mn Mn4 1 0.50000000 0.08996200 0.85131300 1 Mn Mn5 1 0.50000000 0.91003800 0.14868700 1 Mn Mn6 1 0.50000000 0.58996200 0.64868700 1 Mn Mn7 1 0.50000000 0.41003800 0.35131300 1 Mn Mn8 1 0.25827300 0.50000000 0.00000000 1 Mn Mn9 1 0.74172700 0.00000000 0.50000000 1 Mn Mn10 1 0.74172700 0.50000000 0.00000000 1 Mn Mn11 1 0.25827300 0.00000000 0.50000000 1 O O12 1 0.24980300 0.90391000 0.29342100 1 O O13 1 0.24980300 0.09609000 0.70657900 1 O O14 1 0.75019700 0.40391000 0.20657900 1 O O15 1 0.75019700 0.59609000 0.79342100 1 O O16 1 0.75019700 0.09609000 0.70657900 1 O O17 1 0.75019700 0.90391000 0.29342100 1 O O18 1 0.24980300 0.59609000 0.79342100 1 O O19 1 0.24980300 0.40391000 0.20657900 1 O O20 1 0.50000000 0.34815100 0.93749300 1 O O21 1 0.50000000 0.65184900 0.06250700 1 O O22 1 0.50000000 0.84815100 0.56250700 1 O O23 1 0.50000000 0.15184900 0.43749300 1 O O24 1 0.27887500 0.00000000 0.00000000 1 O O25 1 0.72112500 0.50000000 0.50000000 1 O O26 1 0.72112500 0.00000000 0.00000000 1 O O27 1 0.27887500 0.50000000 0.50000000 1 O O28 1 0.00000000 0.15458400 0.44883800 1 O O29 1 0.00000000 0.84541600 0.55116200 1 O O30 1 0.00000000 0.65458400 0.05116200 1 O O31 1 0.00000000 0.34541600 0.94883800 1 " 839723,mp-839723,False,1.3641487556250063,-0.08060517218750007,1997,"# generated using pymatgen data_FeN2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97942000 _cell_length_b 7.56830200 _cell_length_c 10.45625200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeN2F5 _chemical_formula_sum 'Fe4 N8 F20' _cell_volume 473.18781716 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.00000000 0.50000000 1 Fe Fe1 1 0.00000000 0.50000000 0.00000000 1 Fe Fe2 1 0.50000000 0.50000000 0.50000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.93192400 0.25000000 0.30537900 1 N N5 1 0.43192400 0.25000000 0.19462100 1 N N6 1 0.06807600 0.75000000 0.69462100 1 N N7 1 0.56807600 0.75000000 0.80537900 1 N N8 1 0.00976100 0.25000000 0.64356200 1 N N9 1 0.50976100 0.25000000 0.85643800 1 N N10 1 0.99023900 0.75000000 0.35643800 1 N N11 1 0.49023900 0.75000000 0.14356200 1 F F12 1 0.59282700 0.25000000 0.49231700 1 F F13 1 0.09282700 0.25000000 0.00768300 1 F F14 1 0.40717300 0.75000000 0.50768300 1 F F15 1 0.90717300 0.75000000 0.99231700 1 F F16 1 0.72617400 0.05286400 0.06356400 1 F F17 1 0.22617400 0.44713600 0.43643600 1 F F18 1 0.27382600 0.55286400 0.93643600 1 F F19 1 0.77382600 0.94713600 0.56356400 1 F F20 1 0.27382600 0.94713600 0.93643600 1 F F21 1 0.77382600 0.55286400 0.56356400 1 F F22 1 0.72617400 0.44713600 0.06356400 1 F F23 1 0.22617400 0.05286400 0.43643600 1 F F24 1 0.60619600 0.52909800 0.33780900 1 F F25 1 0.10619600 0.97090200 0.16219100 1 F F26 1 0.39380400 0.02909800 0.66219100 1 F F27 1 0.89380400 0.47090200 0.83780900 1 F F28 1 0.39380400 0.47090200 0.66219100 1 F F29 1 0.89380400 0.02909800 0.83780900 1 F F30 1 0.60619600 0.97090200 0.33780900 1 F F31 1 0.10619600 0.52909800 0.16219100 1 " 31456,mp-31456,False,0.10093670684210387,-0.5397618083333336,1997,"# generated using pymatgen data_HfSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46782874 _cell_length_b 4.46782874 _cell_length_c 4.46782874 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSbRu _chemical_formula_sum 'Hf1 Sb1 Ru1' _cell_volume 63.06298954 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 " 984605,mp-984605,False,0.0,-0.6892772141666672,1997,"# generated using pymatgen data_Ca3SnH2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21764902 _cell_length_b 7.21764902 _cell_length_c 5.26806900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.15150166 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3SnH2 _chemical_formula_sum 'Ca6 Sn2 H4' _cell_volume 266.10875297 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.89011700 0.10988300 0.25000000 1 Ca Ca1 1 0.40749600 0.18588400 0.25000000 1 Ca Ca2 1 0.18588400 0.40749600 0.75000000 1 Ca Ca3 1 0.81411600 0.59250400 0.25000000 1 Ca Ca4 1 0.59250400 0.81411600 0.75000000 1 Ca Ca5 1 0.10988300 0.89011700 0.75000000 1 Sn Sn6 1 0.69240000 0.30760000 0.75000000 1 Sn Sn7 1 0.30760000 0.69240000 0.25000000 1 H H8 1 0.15097200 0.15097200 0.00000000 1 H H9 1 0.15097200 0.15097200 0.50000000 1 H H10 1 0.84902800 0.84902800 0.00000000 1 H H11 1 0.84902800 0.84902800 0.50000000 1 " 29484,mp-29484,False,0.0,-0.4388735110000001,1997,"# generated using pymatgen data_K4HgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.00616639 _cell_length_b 10.00616639 _cell_length_c 10.00616738 _cell_angle_alpha 33.76527149 _cell_angle_beta 33.76527149 _cell_angle_gamma 33.76527332 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4HgAs2 _chemical_formula_sum 'K4 Hg1 As2' _cell_volume 275.75247195 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.20785500 0.20785500 0.20785500 1 K K1 1 0.79214500 0.79214500 0.79214500 1 K K2 1 0.38888800 0.38888800 0.38888800 1 K K3 1 0.61111200 0.61111200 0.61111200 1 Hg Hg4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.91063100 0.91063100 0.91063100 1 As As6 1 0.08936900 0.08936900 0.08936900 1 " 29485,mp-29485,False,0.0,-1.8312458566666658,1997,"# generated using pymatgen data_Y4BBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.76418418 _cell_length_b 10.76418418 _cell_length_c 12.64700941 _cell_angle_alpha 84.52605471 _cell_angle_beta 84.52605471 _cell_angle_gamma 63.38102436 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4BBr6 _chemical_formula_sum 'Y16 B4 Br24' _cell_volume 1301.79914900 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.71120000 0.47008800 0.19157800 1 Y Y1 1 0.52991200 0.28880000 0.30842200 1 Y Y2 1 0.28880000 0.52991200 0.80842200 1 Y Y3 1 0.47008800 0.71120000 0.69157800 1 Y Y4 1 0.78376100 0.54322800 0.45351700 1 Y Y5 1 0.45677200 0.21623900 0.04648300 1 Y Y6 1 0.21623900 0.45677200 0.54648300 1 Y Y7 1 0.54322800 0.78376100 0.95351700 1 Y Y8 1 0.58100800 0.35948600 0.58767200 1 Y Y9 1 0.64051400 0.41899200 0.91232800 1 Y Y10 1 0.41899200 0.64051400 0.41232800 1 Y Y11 1 0.35948600 0.58100800 0.08767200 1 Y Y12 1 0.11662200 0.81117000 0.60458900 1 Y Y13 1 0.18883000 0.88337800 0.89541100 1 Y Y14 1 0.88337800 0.18883000 0.39541100 1 Y Y15 1 0.81117000 0.11662200 0.10458900 1 B B16 1 0.66040300 0.41222600 0.39435000 1 B B17 1 0.58777400 0.33959700 0.10565000 1 B B18 1 0.33959700 0.58777400 0.60565000 1 B B19 1 0.41222600 0.66040300 0.89435000 1 Br Br20 1 0.14298100 0.37953300 0.74825500 1 Br Br21 1 0.62046700 0.85701900 0.75174500 1 Br Br22 1 0.85701900 0.62046700 0.25174500 1 Br Br23 1 0.37953300 0.14298100 0.24825500 1 Br Br24 1 0.15869500 0.91383600 0.39658300 1 Br Br25 1 0.08616400 0.84130500 0.10341700 1 Br Br26 1 0.84130500 0.08616400 0.60341700 1 Br Br27 1 0.91383600 0.15869500 0.89658300 1 Br Br28 1 0.05276500 0.30823900 0.46638000 1 Br Br29 1 0.69176100 0.94723500 0.03362000 1 Br Br30 1 0.94723500 0.69176100 0.53362000 1 Br Br31 1 0.30823900 0.05276500 0.96638000 1 Br Br32 1 0.98406000 0.22522400 0.18089300 1 Br Br33 1 0.77477600 0.01594000 0.31910700 1 Br Br34 1 0.01594000 0.77477600 0.81910700 1 Br Br35 1 0.22522400 0.98406000 0.68089300 1 Br Br36 1 0.46935500 0.74702200 0.18474900 1 Br Br37 1 0.25297800 0.53064500 0.31525100 1 Br Br38 1 0.53064500 0.25297800 0.81525100 1 Br Br39 1 0.74702200 0.46935500 0.68474900 1 Br Br40 1 0.80609000 0.54645300 0.97435400 1 Br Br41 1 0.45354700 0.19391000 0.52564600 1 Br Br42 1 0.19391000 0.45354700 0.02564600 1 Br Br43 1 0.54645300 0.80609000 0.47435400 1 " 1193943,mp-1193943,False,0.11583168730769433,-2.5521603045977006,1997,"# generated using pymatgen data_Na2Ca(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24746300 _cell_length_b 5.50503900 _cell_length_c 9.16357454 _cell_angle_alpha 80.95897530 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ca(PO4)2 _chemical_formula_sum 'Na4 Ca2 P4 O16' _cell_volume 361.06208448 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.98387100 0.93683100 0.24189400 1 Na Na1 1 0.48387100 0.06316900 0.75810600 1 Na Na2 1 0.22794700 0.32527600 0.38374000 1 Na Na3 1 0.72794700 0.67472400 0.61626000 1 Ca Ca4 1 0.50357400 0.80280100 0.23278600 1 Ca Ca5 1 0.00357400 0.19719900 0.76721400 1 P P6 1 0.72111500 0.23761400 0.42444100 1 P P7 1 0.22111500 0.76238600 0.57555900 1 P P8 1 0.35835200 0.30639100 0.03669300 1 P P9 1 0.85835200 0.69360900 0.96330700 1 O O10 1 0.36469500 0.57240500 0.06952300 1 O O11 1 0.86469500 0.42759500 0.93047700 1 O O12 1 0.69363500 0.96753700 0.39956100 1 O O13 1 0.19363500 0.03246300 0.60043900 1 O O14 1 0.90062200 0.33963400 0.34225500 1 O O15 1 0.40062200 0.66036600 0.65774500 1 O O16 1 0.55501800 0.40107100 0.36899400 1 O O17 1 0.05501800 0.59892900 0.63100600 1 O O18 1 0.74910900 0.24545800 0.59201900 1 O O19 1 0.24910900 0.75454200 0.40798100 1 O O20 1 0.24670000 0.13925500 0.15712200 1 O O21 1 0.74670000 0.86074500 0.84287800 1 O O22 1 0.28171300 0.29475800 0.88097300 1 O O23 1 0.78171300 0.70524200 0.11902700 1 O O24 1 0.05455000 0.80960800 0.95019500 1 O O25 1 0.55455000 0.19039200 0.04980500 1 " 1203318,mp-1203318,False,0.3472220034375022,-1.1676027595572929,1997,"# generated using pymatgen data_LaSe2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39330800 _cell_length_b 7.44122300 _cell_length_c 13.43555800 _cell_angle_alpha 63.43546947 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSe2O9 _chemical_formula_sum 'La4 Se8 O36' _cell_volume 839.97344660 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.09963500 0.69225600 0.06380200 1 La La1 1 0.40036500 0.69225600 0.56380200 1 La La2 1 0.90036500 0.30774400 0.93619800 1 La La3 1 0.59963500 0.30774400 0.43619800 1 Se Se4 1 0.88693300 0.91084900 0.82225700 1 Se Se5 1 0.61306700 0.91084900 0.32225700 1 Se Se6 1 0.11306700 0.08915100 0.17774300 1 Se Se7 1 0.38693300 0.08915100 0.67774300 1 Se Se8 1 0.28847900 0.48067100 0.88259200 1 Se Se9 1 0.21152100 0.48067100 0.38259200 1 Se Se10 1 0.71152100 0.51932900 0.11740800 1 Se Se11 1 0.78847900 0.51932900 0.61740800 1 O O12 1 0.97249000 0.99742000 0.70132800 1 O O13 1 0.52751000 0.99742000 0.20132800 1 O O14 1 0.02751000 0.00258000 0.29867200 1 O O15 1 0.47249000 0.00258000 0.79867200 1 O O16 1 0.93026400 0.66047600 0.90318400 1 O O17 1 0.56973600 0.66047600 0.40318400 1 O O18 1 0.06973600 0.33952400 0.09681600 1 O O19 1 0.43026400 0.33952400 0.59681600 1 O O20 1 0.96277200 0.00250400 0.90714300 1 O O21 1 0.53722800 0.00250400 0.40714300 1 O O22 1 0.03722800 0.99749600 0.09285700 1 O O23 1 0.46277200 0.99749600 0.59285700 1 O O24 1 0.24740100 0.66712600 0.91686200 1 O O25 1 0.25259900 0.66712600 0.41686200 1 O O26 1 0.75259900 0.33287400 0.08313800 1 O O27 1 0.74740100 0.33287400 0.58313800 1 O O28 1 0.13766600 0.38101100 0.86164900 1 O O29 1 0.36233400 0.38101100 0.36164900 1 O O30 1 0.86233400 0.61898900 0.13835100 1 O O31 1 0.63766600 0.61898900 0.63835100 1 O O32 1 0.37063400 0.58677500 0.75853500 1 O O33 1 0.12936600 0.58677500 0.25853500 1 O O34 1 0.62936600 0.41322500 0.24146500 1 O O35 1 0.87063400 0.41322500 0.74146500 1 O O36 1 0.38638000 0.30363900 0.98115400 1 O O37 1 0.11362000 0.30363900 0.48115400 1 O O38 1 0.61362000 0.69636100 0.01884600 1 O O39 1 0.88638000 0.69636100 0.51884600 1 O O40 1 0.31486100 0.44825200 0.14384800 1 O O41 1 0.18513900 0.44825200 0.64384800 1 O O42 1 0.68513900 0.55174800 0.85615200 1 O O43 1 0.81486100 0.55174800 0.35615200 1 O O44 1 0.34479900 0.88706100 0.04046400 1 O O45 1 0.15520100 0.88706100 0.54046400 1 O O46 1 0.65520100 0.11293900 0.95953600 1 O O47 1 0.84479900 0.11293900 0.45953600 1 " 547244,mp-547244,False,0.0,-2.4171737983333337,1997,"# generated using pymatgen data_SrBiClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98754986 _cell_length_b 6.98754986 _cell_length_c 5.68054400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 131.02014263 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBiClO2 _chemical_formula_sum 'Sr2 Bi2 Cl2 O4' _cell_volume 209.26030887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.89202200 0.10797800 0.75000000 1 Sr Sr1 1 0.10797800 0.89202200 0.25000000 1 Bi Bi2 1 0.41928800 0.58071200 0.25000000 1 Bi Bi3 1 0.58071200 0.41928800 0.75000000 1 Cl Cl4 1 0.75561500 0.24438500 0.25000000 1 Cl Cl5 1 0.24438500 0.75561500 0.75000000 1 O O6 1 0.73541900 0.73541900 0.00000000 1 O O7 1 0.73541900 0.73541900 0.50000000 1 O O8 1 0.26458100 0.26458100 0.50000000 1 O O9 1 0.26458100 0.26458100 0.00000000 1 " 18096,mp-18096,False,0.0,-2.8446966072413793,1997,"# generated using pymatgen data_Na2Co(Si2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01588500 _cell_length_b 7.87491655 _cell_length_c 9.88298531 _cell_angle_alpha 102.17871536 _cell_angle_beta 102.25128250 _cell_angle_gamma 114.83716140 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Co(Si2O5)2 _chemical_formula_sum 'Na4 Co2 Si8 O20' _cell_volume 455.67354172 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.65628500 0.76800500 0.98405400 1 Na Na1 1 0.73818500 0.27525300 0.42146300 1 Na Na2 1 0.26181500 0.72474700 0.57853700 1 Na Na3 1 0.34371500 0.23199500 0.01594600 1 Co Co4 1 0.75499600 0.69237400 0.58120900 1 Co Co5 1 0.24500400 0.30762600 0.41879100 1 Si Si6 1 0.09025200 0.71255000 0.86207700 1 Si Si7 1 0.90974800 0.28745000 0.13792300 1 Si Si8 1 0.23461900 0.92772200 0.19786600 1 Si Si9 1 0.76538100 0.07227800 0.80213400 1 Si Si10 1 0.38769300 0.62816900 0.25862400 1 Si Si11 1 0.18961000 0.38091000 0.75197400 1 Si Si12 1 0.81039000 0.61909000 0.24802600 1 Si Si13 1 0.61230700 0.37183100 0.74137600 1 O O14 1 0.98129500 0.79188900 0.19755800 1 O O15 1 0.01870500 0.20811100 0.80244200 1 O O16 1 0.84838200 0.55312800 0.86745700 1 O O17 1 0.15161800 0.44687200 0.13254300 1 O O18 1 0.57401800 0.62182700 0.18234100 1 O O19 1 0.42598200 0.37817300 0.81765900 1 O O20 1 0.24666900 0.60207500 0.85969200 1 O O21 1 0.75333100 0.39792500 0.14030800 1 O O22 1 0.88600100 0.64518200 0.41835400 1 O O23 1 0.11399900 0.35481800 0.58164600 1 O O24 1 0.42661200 0.59795400 0.41601300 1 O O25 1 0.57338800 0.40204600 0.58398700 1 O O26 1 0.06373300 0.79093800 0.72720500 1 O O27 1 0.93626700 0.20906200 0.27279500 1 O O28 1 0.78538300 0.10386300 0.97781600 1 O O29 1 0.21461700 0.89613700 0.02218400 1 O O30 1 0.60486000 0.15775000 0.73046000 1 O O31 1 0.39514000 0.84225000 0.26954000 1 O O32 1 0.34466100 0.16084700 0.28054400 1 O O33 1 0.65533900 0.83915300 0.71945600 1 " 20234,mp-20234,False,0.0,-0.5706453247222214,1997,"# generated using pymatgen data_Li2BPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84464000 _cell_length_b 6.84464000 _cell_length_c 6.84464000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2BPt3 _chemical_formula_sum 'Li8 B4 Pt12' _cell_volume 320.66520144 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.30384600 0.30384600 0.30384600 1 Li Li1 1 0.05384600 0.44615400 0.55384600 1 Li Li2 1 0.55384600 0.05384600 0.44615400 1 Li Li3 1 0.44615400 0.55384600 0.05384600 1 Li Li4 1 0.19615400 0.69615400 0.80384600 1 Li Li5 1 0.94615400 0.94615400 0.94615400 1 Li Li6 1 0.80384600 0.19615400 0.69615400 1 Li Li7 1 0.69615400 0.80384600 0.19615400 1 B B8 1 0.87500000 0.37500000 0.12500000 1 B B9 1 0.37500000 0.12500000 0.87500000 1 B B10 1 0.62500000 0.62500000 0.62500000 1 B B11 1 0.12500000 0.87500000 0.37500000 1 Pt Pt12 1 0.18938200 0.06061800 0.62500000 1 Pt Pt13 1 0.43938200 0.37500000 0.68938200 1 Pt Pt14 1 0.06061800 0.62500000 0.18938200 1 Pt Pt15 1 0.93938200 0.12500000 0.31061800 1 Pt Pt16 1 0.31061800 0.93938200 0.12500000 1 Pt Pt17 1 0.68938200 0.43938200 0.37500000 1 Pt Pt18 1 0.56061800 0.87500000 0.81061800 1 Pt Pt19 1 0.62500000 0.18938200 0.06061800 1 Pt Pt20 1 0.37500000 0.68938200 0.43938200 1 Pt Pt21 1 0.87500000 0.81061800 0.56061800 1 Pt Pt22 1 0.12500000 0.31061800 0.93938200 1 Pt Pt23 1 0.81061800 0.56061800 0.87500000 1 " 29489,mp-29489,False,0.041003195444446305,-2.00290196172309,1997,"# generated using pymatgen data_P4SeO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20951600 _cell_length_b 7.44262727 _cell_length_c 8.69346045 _cell_angle_alpha 93.86533620 _cell_angle_beta 103.88702572 _cell_angle_gamma 95.23448887 _symmetry_Int_Tables_number 1 _chemical_formula_structural P4SeO7 _chemical_formula_sum 'P8 Se2 O14' _cell_volume 449.01996585 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.39259900 0.73081100 0.23229600 1 P P1 1 0.60740100 0.26918900 0.76770400 1 P P2 1 0.70725400 0.01737800 0.35631300 1 P P3 1 0.29274600 0.98262200 0.64368700 1 P P4 1 0.73908200 0.75663500 0.10907000 1 P P5 1 0.26091800 0.24336500 0.89093000 1 P P6 1 0.76816600 0.64875700 0.43202600 1 P P7 1 0.23183400 0.35124300 0.56797400 1 Se Se8 1 0.84335100 0.72255200 0.91165600 1 Se Se9 1 0.15664900 0.27744800 0.08834400 1 O O10 1 0.77784300 0.96489200 0.19695000 1 O O11 1 0.22215700 0.03510800 0.80305000 1 O O12 1 0.48277700 0.94720100 0.30627400 1 O O13 1 0.51722300 0.05279900 0.69372600 1 O O14 1 0.50897800 0.71358000 0.08510400 1 O O15 1 0.49102200 0.28642000 0.91489600 1 O O16 1 0.75547200 0.20809500 0.41726200 1 O O17 1 0.24452800 0.79190500 0.58273800 1 O O18 1 0.79969500 0.87669900 0.47598000 1 O O19 1 0.20030500 0.12330100 0.52402000 1 O O20 1 0.17185100 0.35816200 0.74405600 1 O O21 1 0.82814900 0.64183800 0.25594400 1 O O22 1 0.46888300 0.37847100 0.63385400 1 O O23 1 0.53111700 0.62152900 0.36614600 1 " 759690,mp-759690,False,0.08951576549018103,-1.5250590478194732,1997,"# generated using pymatgen data_MnH8(NF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94802050 _cell_length_b 5.94802050 _cell_length_c 9.53639000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000557 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH8(NF3)2 _chemical_formula_sum 'Mn2 H16 N4 F12' _cell_volume 292.18608165 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.33333300 0.66666700 0.25079700 1 Mn Mn1 1 0.66666700 0.33333300 0.75079700 1 H H2 1 0.09430800 0.90569200 0.55625700 1 H H3 1 0.14505800 0.57252900 0.91227100 1 H H4 1 0.33333300 0.66666700 0.76804800 1 H H5 1 0.00000000 0.00000000 0.20056500 1 H H6 1 0.00000000 0.00000000 0.70056500 1 H H7 1 0.09430800 0.18861600 0.55625700 1 H H8 1 0.42747100 0.85494200 0.91227100 1 H H9 1 0.18861600 0.09430800 0.05625700 1 H H10 1 0.42747100 0.57252900 0.91227100 1 H H11 1 0.57252900 0.42747100 0.41227100 1 H H12 1 0.81138400 0.90569200 0.55625700 1 H H13 1 0.57252900 0.14505800 0.41227100 1 H H14 1 0.66666700 0.33333300 0.26804800 1 H H15 1 0.90569200 0.81138400 0.05625700 1 H H16 1 0.85494200 0.42747100 0.41227100 1 H H17 1 0.90569200 0.09430800 0.05625700 1 N N18 1 0.33333300 0.66666700 0.87587300 1 N N19 1 0.00000000 0.00000000 0.09272200 1 N N20 1 0.00000000 0.00000000 0.59272200 1 N N21 1 0.66666700 0.33333300 0.37587300 1 F F22 1 0.18561300 0.81438700 0.36216700 1 F F23 1 0.04003900 0.52002000 0.13939700 1 F F24 1 0.18561300 0.37122600 0.36216700 1 F F25 1 0.47998000 0.95996100 0.13939700 1 F F26 1 0.47998000 0.52002000 0.13939700 1 F F27 1 0.62877400 0.81438700 0.36216700 1 F F28 1 0.37122600 0.18561300 0.86216700 1 F F29 1 0.52002000 0.47998000 0.63939700 1 F F30 1 0.52002000 0.04003900 0.63939700 1 F F31 1 0.81438700 0.62877400 0.86216700 1 F F32 1 0.95996100 0.47998000 0.63939700 1 F F33 1 0.81438700 0.18561300 0.86216700 1 " 21609,mp-21609,False,0.0,-0.5564482249999992,1997,"# generated using pymatgen data_SrCuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39757100 _cell_length_b 9.07531700 _cell_length_c 13.26714800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCuN _chemical_formula_sum 'Sr12 Cu12 N12' _cell_volume 649.88683816 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00252100 0.02161100 0.25000000 1 Sr Sr1 1 0.50252100 0.47838900 0.75000000 1 Sr Sr2 1 0.49747900 0.52161100 0.25000000 1 Sr Sr3 1 0.99747900 0.97838900 0.75000000 1 Sr Sr4 1 0.01549500 0.33957800 0.08628600 1 Sr Sr5 1 0.51549500 0.16042200 0.91371400 1 Sr Sr6 1 0.98450500 0.66042200 0.91371400 1 Sr Sr7 1 0.48450500 0.83957800 0.41371400 1 Sr Sr8 1 0.98450500 0.66042200 0.58628600 1 Sr Sr9 1 0.01549500 0.33957800 0.41371400 1 Sr Sr10 1 0.51549500 0.16042200 0.58628600 1 Sr Sr11 1 0.48450500 0.83957800 0.08628600 1 Cu Cu12 1 0.51366700 0.17862900 0.15629400 1 Cu Cu13 1 0.00000000 0.00000000 0.50000000 1 Cu Cu14 1 0.50000000 0.50000000 0.50000000 1 Cu Cu15 1 0.50000000 0.50000000 0.00000000 1 Cu Cu16 1 0.00000000 0.00000000 0.00000000 1 Cu Cu17 1 0.01366700 0.32137100 0.84370600 1 Cu Cu18 1 0.98633300 0.67862900 0.15629400 1 Cu Cu19 1 0.48633300 0.82137100 0.65629400 1 Cu Cu20 1 0.48633300 0.82137100 0.84370600 1 Cu Cu21 1 0.51366700 0.17862900 0.34370600 1 Cu Cu22 1 0.01366700 0.32137100 0.65629400 1 Cu Cu23 1 0.98633300 0.67862900 0.34370600 1 N N24 1 0.74020800 0.58733000 0.41944600 1 N N25 1 0.71539800 0.74147300 0.75000000 1 N N26 1 0.21539800 0.75852700 0.25000000 1 N N27 1 0.78460200 0.24147300 0.75000000 1 N N28 1 0.28460200 0.25852700 0.25000000 1 N N29 1 0.75979200 0.08733000 0.41944600 1 N N30 1 0.25979200 0.41267000 0.58055400 1 N N31 1 0.74020800 0.58733000 0.08055400 1 N N32 1 0.24020800 0.91267000 0.91944600 1 N N33 1 0.24020800 0.91267000 0.58055400 1 N N34 1 0.25979200 0.41267000 0.91944600 1 N N35 1 0.75979200 0.08733000 0.08055400 1 " 29526,mp-29526,False,0.0,-0.5364697890000002,1997,"# generated using pymatgen data_BrNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31504900 _cell_length_b 7.28894800 _cell_length_c 11.58025200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BrNO3 _chemical_formula_sum 'Br4 N4 O12' _cell_volume 364.22402882 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.24886500 0.98475200 0.78126900 1 Br Br1 1 0.74886500 0.51524800 0.21873100 1 Br Br2 1 0.75113500 0.48475200 0.71873100 1 Br Br3 1 0.25113500 0.01524800 0.28126900 1 N N4 1 0.18592100 0.98825000 0.53591200 1 N N5 1 0.68592100 0.51175000 0.46408800 1 N N6 1 0.81407900 0.48825000 0.96408800 1 N N7 1 0.31407900 0.01175000 0.03591200 1 O O8 1 0.10585000 0.90057400 0.04001800 1 O O9 1 0.60585000 0.59942600 0.95998200 1 O O10 1 0.89415000 0.40057400 0.45998200 1 O O11 1 0.39415000 0.09942600 0.54001800 1 O O12 1 0.43859400 0.09156400 0.12894700 1 O O13 1 0.93859400 0.40843600 0.87105300 1 O O14 1 0.56140600 0.59156400 0.37105300 1 O O15 1 0.06140600 0.90843600 0.62894700 1 O O16 1 0.44823500 0.07138900 0.94365700 1 O O17 1 0.94823500 0.42861100 0.05634300 1 O O18 1 0.55176500 0.57138900 0.55634300 1 O O19 1 0.05176500 0.92861100 0.44365700 1 " 29525,mp-29525,False,0.0,-1.6211958614285717,1997,"# generated using pymatgen data_Rb3BiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97140100 _cell_length_b 8.97140100 _cell_length_c 8.97140100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3BiO3 _chemical_formula_sum 'Rb12 Bi4 O12' _cell_volume 722.07250298 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.28439600 0.28439600 0.28439600 1 Rb Rb1 1 0.21560400 0.71560400 0.78439600 1 Rb Rb2 1 0.78439600 0.21560400 0.71560400 1 Rb Rb3 1 0.71560400 0.78439600 0.21560400 1 Rb Rb4 1 0.71020600 0.21020600 0.28979400 1 Rb Rb5 1 0.78979400 0.78979400 0.78979400 1 Rb Rb6 1 0.97891800 0.52108200 0.47891800 1 Rb Rb7 1 0.52108200 0.47891800 0.97891800 1 Rb Rb8 1 0.47891800 0.97891800 0.52108200 1 Rb Rb9 1 0.02108200 0.02108200 0.02108200 1 Rb Rb10 1 0.21020600 0.28979400 0.71020600 1 Rb Rb11 1 0.28979400 0.71020600 0.21020600 1 Bi Bi12 1 0.48619400 0.01380600 0.98619400 1 Bi Bi13 1 0.01380600 0.98619400 0.48619400 1 Bi Bi14 1 0.98619400 0.48619400 0.01380600 1 Bi Bi15 1 0.51380600 0.51380600 0.51380600 1 O O16 1 0.43891900 0.00352400 0.21510000 1 O O17 1 0.93891900 0.49647600 0.78490000 1 O O18 1 0.56108100 0.50352400 0.28490000 1 O O19 1 0.49647600 0.78490000 0.93891900 1 O O20 1 0.00352400 0.21510000 0.43891900 1 O O21 1 0.21510000 0.43891900 0.00352400 1 O O22 1 0.50352400 0.28490000 0.56108100 1 O O23 1 0.99647600 0.71510000 0.06108100 1 O O24 1 0.71510000 0.06108100 0.99647600 1 O O25 1 0.06108100 0.99647600 0.71510000 1 O O26 1 0.28490000 0.56108100 0.50352400 1 O O27 1 0.78490000 0.93891900 0.49647600 1 " 29524,mp-29524,False,0.0,-1.6843301366428574,1997,"# generated using pymatgen data_K3BiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.43095776 _cell_length_b 9.43095776 _cell_length_c 9.43095776 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3BiO3 _chemical_formula_sum 'K12 Bi4 O12' _cell_volume 645.72188818 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.73065400 0.24556800 0.73065400 1 K K1 1 0.26934600 0.00000000 0.51491400 1 K K2 1 0.00000000 0.26934600 0.51491400 1 K K3 1 0.48508600 0.48508600 0.75443200 1 K K4 1 0.00000000 0.51491400 0.26934600 1 K K5 1 0.51491400 0.00000000 0.26934600 1 K K6 1 0.48508600 0.75443200 0.48508600 1 K K7 1 0.26934600 0.51491400 0.00000000 1 K K8 1 0.51491400 0.26934600 0.00000000 1 K K9 1 0.73065400 0.73065400 0.24556800 1 K K10 1 0.24556800 0.73065400 0.73065400 1 K K11 1 0.75443200 0.48508600 0.48508600 1 Bi Bi12 1 0.29629200 0.29629200 0.29629200 1 Bi Bi13 1 0.00000000 0.70370800 0.00000000 1 Bi Bi14 1 0.70370800 0.00000000 0.00000000 1 Bi Bi15 1 0.00000000 0.00000000 0.70370800 1 O O16 1 0.47168500 0.47168500 0.26180500 1 O O17 1 0.00000000 0.79012100 0.52831500 1 O O18 1 0.79012100 0.00000000 0.52831500 1 O O19 1 0.20987900 0.73819500 0.20987900 1 O O20 1 0.00000000 0.52831500 0.79012100 1 O O21 1 0.52831500 0.00000000 0.79012100 1 O O22 1 0.47168500 0.26180500 0.47168500 1 O O23 1 0.79012100 0.52831500 0.00000000 1 O O24 1 0.52831500 0.79012100 0.00000000 1 O O25 1 0.20987900 0.20987900 0.73819500 1 O O26 1 0.73819500 0.20987900 0.20987900 1 O O27 1 0.26180500 0.47168500 0.47168500 1 " 600037,mp-600037,False,0.01774386187499921,-3.2494353314583333,1997,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.10729831 _cell_length_b 15.10729831 _cell_length_c 15.10729831 _cell_angle_alpha 159.83075935 _cell_angle_beta 124.30593976 _cell_angle_gamma 59.84838229 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si16 O32' _cell_volume 977.67853010 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.92290800 0.78382100 0.13908700 1 Si Si1 1 0.85526600 0.21617900 0.63908700 1 Si Si2 1 0.07709200 0.21617900 0.86091300 1 Si Si3 1 0.14473400 0.78382100 0.36091300 1 Si Si4 1 0.90130100 0.44131300 0.45998800 1 Si Si5 1 0.51867500 0.55868700 0.95998800 1 Si Si6 1 0.09869900 0.55868700 0.54001200 1 Si Si7 1 0.48132500 0.44131300 0.04001200 1 Si Si8 1 0.94743400 0.89397900 0.05345500 1 Si Si9 1 0.65947600 0.10602100 0.55345500 1 Si Si10 1 0.05256600 0.10602100 0.94654500 1 Si Si11 1 0.34052400 0.89397900 0.44654500 1 Si Si12 1 0.27548500 0.52548500 0.75000000 1 Si Si13 1 0.72451500 0.47451500 0.25000000 1 Si Si14 1 0.20534300 0.95534300 0.25000000 1 Si Si15 1 0.79465700 0.04465700 0.75000000 1 O O16 1 0.05236300 0.80236300 0.25000000 1 O O17 1 0.94763700 0.19763700 0.75000000 1 O O18 1 0.07698100 0.91994500 0.15703600 1 O O19 1 0.73709000 0.08005500 0.65703600 1 O O20 1 0.92301900 0.08005500 0.84296400 1 O O21 1 0.26291000 0.91994500 0.34296400 1 O O22 1 0.24015900 0.24055700 0.50039700 1 O O23 1 0.75984100 0.75944300 0.49960300 1 O O24 1 0.75984100 0.26023800 0.00039700 1 O O25 1 0.24015900 0.73976200 0.99960300 1 O O26 1 0.86758300 0.50000000 0.86758300 1 O O27 1 0.13241700 0.00000000 0.63241700 1 O O28 1 0.13241700 0.50000000 0.13241700 1 O O29 1 0.86758300 0.00000000 0.36758300 1 O O30 1 0.90042700 0.83249800 0.06792900 1 O O31 1 0.73543100 0.16750200 0.56792900 1 O O32 1 0.09957300 0.16750200 0.93207100 1 O O33 1 0.26456900 0.83249800 0.43207100 1 O O34 1 0.00000000 0.50000000 0.50000000 1 O O35 1 0.50000000 0.50000000 0.00000000 1 O O36 1 0.21568900 0.56044000 0.65524800 1 O O37 1 0.59480800 0.43956000 0.15524800 1 O O38 1 0.78431100 0.43956000 0.34475200 1 O O39 1 0.40519200 0.56044000 0.84475200 1 O O40 1 0.90705700 0.16129000 0.24563900 1 O O41 1 0.58434900 0.83871000 0.24576700 1 O O42 1 0.09294300 0.33858200 0.25423300 1 O O43 1 0.41565100 0.66141800 0.25436100 1 O O44 1 0.09294300 0.83871000 0.75436100 1 O O45 1 0.41565100 0.16129000 0.75423300 1 O O46 1 0.90705700 0.66141800 0.74576700 1 O O47 1 0.58434900 0.33858200 0.74563900 1 " 17975,mp-17975,False,0.0,-3.062086493285714,1997,"# generated using pymatgen data_KSrPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63248000 _cell_length_b 7.44783100 _cell_length_c 9.76307400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrPO4 _chemical_formula_sum 'K4 Sr4 P4 O16' _cell_volume 409.55860287 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.65863400 0.08243800 1 K K1 1 0.75000000 0.84136600 0.58243800 1 K K2 1 0.75000000 0.34136600 0.91756200 1 K K3 1 0.25000000 0.15863400 0.41756200 1 Sr Sr4 1 0.75000000 0.49942900 0.30382800 1 Sr Sr5 1 0.75000000 0.99942900 0.19617200 1 Sr Sr6 1 0.25000000 0.00057100 0.80382800 1 Sr Sr7 1 0.25000000 0.50057100 0.69617200 1 P P8 1 0.25000000 0.22618600 0.08382000 1 P P9 1 0.75000000 0.77381400 0.91618000 1 P P10 1 0.25000000 0.72618600 0.41618000 1 P P11 1 0.75000000 0.27381400 0.58382000 1 O O12 1 0.25000000 0.51817300 0.42677900 1 O O13 1 0.75000000 0.48182700 0.57322100 1 O O14 1 0.25000000 0.01817300 0.07322100 1 O O15 1 0.75000000 0.98182700 0.92677900 1 O O16 1 0.52254700 0.71179700 0.83802400 1 O O17 1 0.02254700 0.28820300 0.16197600 1 O O18 1 0.97745300 0.21179700 0.66197600 1 O O19 1 0.47745300 0.78820300 0.33802400 1 O O20 1 0.47745300 0.28820300 0.16197600 1 O O21 1 0.97745300 0.71179700 0.83802400 1 O O22 1 0.02254700 0.78820300 0.33802400 1 O O23 1 0.52254700 0.21179700 0.66197600 1 O O24 1 0.75000000 0.19194900 0.43596300 1 O O25 1 0.25000000 0.80805100 0.56403700 1 O O26 1 0.75000000 0.69194900 0.06403700 1 O O27 1 0.25000000 0.30805100 0.93596300 1 " 568011,mp-568011,False,0.0,-0.7740701215317979,1997,"# generated using pymatgen data_K3P5RuSe10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42463700 _cell_length_b 11.37741500 _cell_length_c 12.68372603 _cell_angle_alpha 86.91569708 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3P5RuSe10 _chemical_formula_sum 'K6 P10 Ru2 Se20' _cell_volume 1069.88259780 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.98709100 0.60781400 1 K K1 1 0.75000000 0.01290900 0.39218600 1 K K2 1 0.25000000 0.09815300 0.06887100 1 K K3 1 0.25000000 0.47270000 0.61222500 1 K K4 1 0.75000000 0.90184700 0.93112900 1 K K5 1 0.75000000 0.52730000 0.38777500 1 P P6 1 0.75000000 0.27608800 0.59135600 1 P P7 1 0.52011600 0.47612800 0.91632400 1 P P8 1 0.47988400 0.52387200 0.08367600 1 P P9 1 0.25000000 0.86404500 0.27389600 1 P P10 1 0.25000000 0.72391200 0.40864400 1 P P11 1 0.75000000 0.13595500 0.72610400 1 P P12 1 0.25000000 0.72266800 0.94230900 1 P P13 1 0.97988400 0.47612800 0.91632400 1 P P14 1 0.02011600 0.52387200 0.08367600 1 P P15 1 0.75000000 0.27733200 0.05769100 1 Ru Ru16 1 0.25000000 0.64990700 0.11498200 1 Ru Ru17 1 0.75000000 0.35009300 0.88501800 1 Se Se18 1 0.25000000 0.90607300 0.88126800 1 Se Se19 1 0.75000000 0.96227300 0.66693100 1 Se Se20 1 0.25000000 0.37901100 0.87906100 1 Se Se21 1 0.99548100 0.25777400 0.50037800 1 Se Se22 1 0.47586500 0.81335900 0.16871800 1 Se Se23 1 0.49013500 0.65911900 0.83842300 1 Se Se24 1 0.00986500 0.65911900 0.83842300 1 Se Se25 1 0.50451900 0.25777400 0.50037800 1 Se Se26 1 0.25000000 0.03772700 0.33306900 1 Se Se27 1 0.50986500 0.34088100 0.16157700 1 Se Se28 1 0.75000000 0.62098900 0.12093900 1 Se Se29 1 0.52413500 0.18664100 0.83128200 1 Se Se30 1 0.25000000 0.56173100 0.31220500 1 Se Se31 1 0.97586500 0.18664100 0.83128200 1 Se Se32 1 0.49548100 0.74222600 0.49962200 1 Se Se33 1 0.99013500 0.34088100 0.16157700 1 Se Se34 1 0.75000000 0.09392700 0.11873200 1 Se Se35 1 0.02413500 0.81335900 0.16871800 1 Se Se36 1 0.00451900 0.74222600 0.49962200 1 Se Se37 1 0.75000000 0.43826900 0.68779500 1 " 20811,mp-20811,False,0.08971939011904873,-0.3759980341666669,1997,"# generated using pymatgen data_UCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96626836 _cell_length_b 7.01301070 _cell_length_c 7.13680207 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCoSi _chemical_formula_sum 'U4 Co4 Si4' _cell_volume 198.51359271 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.25000000 0.25357131 0.92339562 1 Si Si1 1 0.75000000 0.74642869 0.07660438 1 Si Si2 1 0.25000000 0.75357131 0.57660438 1 Si Si3 1 0.75000000 0.24642869 0.42339562 1 Co Co4 1 0.75000000 0.75317266 0.40243118 1 Co Co5 1 0.25000000 0.24682734 0.59756882 1 Co Co6 1 0.75000000 0.25317266 0.09756882 1 Co Co7 1 0.25000000 0.74682734 0.90243118 1 U U8 1 0.25000000 0.49927922 0.25274819 1 U U9 1 0.75000000 0.50072078 0.74725181 1 U U10 1 0.25000000 0.99927922 0.24725181 1 U U11 1 0.75000000 0.00072078 0.75274819 1 " 541158,mp-541158,False,0.0,-0.9133689509659093,1997,"# generated using pymatgen data_Nb3SI7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.77114800 _cell_length_b 8.05061300 _cell_length_c 16.11527704 _cell_angle_alpha 80.60778090 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3SI7 _chemical_formula_sum 'Nb12 S4 I28' _cell_volume 1634.68952779 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.89021900 0.15531900 0.70825100 1 Nb Nb1 1 0.39021900 0.34468100 0.29174900 1 Nb Nb2 1 0.10978100 0.84468100 0.29174900 1 Nb Nb3 1 0.60978100 0.65531900 0.70825100 1 Nb Nb4 1 0.10957100 0.12886500 0.71004400 1 Nb Nb5 1 0.60957100 0.37113500 0.28995600 1 Nb Nb6 1 0.89042900 0.87113500 0.28995600 1 Nb Nb7 1 0.39042900 0.62886500 0.71004400 1 Nb Nb8 1 0.99821600 0.08167500 0.86144900 1 Nb Nb9 1 0.49821600 0.41832500 0.13855100 1 Nb Nb10 1 0.00178400 0.91832500 0.13855100 1 Nb Nb11 1 0.50178400 0.58167500 0.86144900 1 S S12 1 0.98791200 0.89769600 0.75605200 1 S S13 1 0.48791200 0.60230400 0.24394800 1 S S14 1 0.01208800 0.10230400 0.24394800 1 S S15 1 0.51208800 0.39769600 0.75605200 1 I I16 1 0.22127200 0.07475200 0.86338400 1 I I17 1 0.72127200 0.42524800 0.13661600 1 I I18 1 0.77872800 0.92524800 0.13661600 1 I I19 1 0.27872800 0.57475200 0.86338400 1 I I20 1 0.01229300 0.41095100 0.76609800 1 I I21 1 0.51229300 0.08904900 0.23390200 1 I I22 1 0.98770700 0.58904900 0.23390200 1 I I23 1 0.48770700 0.91095100 0.76609800 1 I I24 1 0.74574400 0.43691600 0.62951400 1 I I25 1 0.24574400 0.06308400 0.37048600 1 I I26 1 0.25425600 0.56308400 0.37048600 1 I I27 1 0.75425600 0.93691600 0.62951400 1 I I28 1 0.28152700 0.36857300 0.63609200 1 I I29 1 0.78152700 0.13142700 0.36390800 1 I I30 1 0.71847300 0.63142700 0.36390800 1 I I31 1 0.21847300 0.86857300 0.63609200 1 I I32 1 0.77632600 0.12060000 0.86045500 1 I I33 1 0.27632600 0.37940000 0.13954500 1 I I34 1 0.22367400 0.87940000 0.13954500 1 I I35 1 0.72367400 0.62060000 0.86045500 1 I I36 1 0.99265200 0.77129000 0.98034700 1 I I37 1 0.49265200 0.72871000 0.01965300 1 I I38 1 0.00734800 0.22871000 0.01965300 1 I I39 1 0.50734800 0.27129000 0.98034700 1 I I40 1 0.00422200 0.22739900 0.55493600 1 I I41 1 0.50422200 0.27260100 0.44506400 1 I I42 1 0.99577800 0.77260100 0.44506400 1 I I43 1 0.49577800 0.72739900 0.55493600 1 " 29483,mp-29483,False,0.011246471499998911,-1.4824413309999998,1997,"# generated using pymatgen data_MgInBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01046200 _cell_length_b 9.64231200 _cell_length_c 15.65899800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgInBr3 _chemical_formula_sum 'Mg4 In4 Br12' _cell_volume 605.53542363 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.25000000 0.16149700 0.55326900 1 Mg Mg1 1 0.75000000 0.83850300 0.44673100 1 Mg Mg2 1 0.25000000 0.66149700 0.94673100 1 Mg Mg3 1 0.75000000 0.33850300 0.05326900 1 In In4 1 0.25000000 0.47157300 0.32441900 1 In In5 1 0.75000000 0.52842700 0.67558100 1 In In6 1 0.25000000 0.97157300 0.17558100 1 In In7 1 0.75000000 0.02842700 0.82441900 1 Br Br8 1 0.75000000 0.47993800 0.90087300 1 Br Br9 1 0.25000000 0.52006200 0.09912700 1 Br Br10 1 0.75000000 0.97993800 0.59912700 1 Br Br11 1 0.25000000 0.02006200 0.40087300 1 Br Br12 1 0.75000000 0.82511700 0.00258100 1 Br Br13 1 0.25000000 0.17488300 0.99741900 1 Br Br14 1 0.75000000 0.32511700 0.49741900 1 Br Br15 1 0.25000000 0.67488300 0.50258100 1 Br Br16 1 0.75000000 0.22617300 0.20656900 1 Br Br17 1 0.25000000 0.77382700 0.79343100 1 Br Br18 1 0.75000000 0.72617300 0.29343100 1 Br Br19 1 0.25000000 0.27382700 0.70656900 1 " 1199509,mp-1199509,False,0.06904536160156116,-2.3097965287500006,1997,"# generated using pymatgen data_Mg2AsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17021500 _cell_length_b 8.42098400 _cell_length_c 8.46168000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2AsO5 _chemical_formula_sum 'Mg8 As4 O20' _cell_volume 439.66281555 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.25296800 0.50000000 0.50000000 1 Mg Mg1 1 0.24703200 0.00000000 0.00000000 1 Mg Mg2 1 0.74703200 0.50000000 0.50000000 1 Mg Mg3 1 0.75296800 0.00000000 0.00000000 1 Mg Mg4 1 0.50000000 0.87087600 0.35612100 1 Mg Mg5 1 0.50000000 0.12912400 0.64387900 1 Mg Mg6 1 0.00000000 0.62912400 0.85612100 1 Mg Mg7 1 0.00000000 0.37087600 0.14387900 1 As As8 1 0.00000000 0.75152600 0.24418600 1 As As9 1 0.00000000 0.24847400 0.75581400 1 As As10 1 0.50000000 0.74847400 0.74418600 1 As As11 1 0.50000000 0.25152600 0.25581400 1 O O12 1 0.00000000 0.64268900 0.41666500 1 O O13 1 0.00000000 0.35731100 0.58333500 1 O O14 1 0.50000000 0.85731100 0.91666500 1 O O15 1 0.50000000 0.14268900 0.08333500 1 O O16 1 0.50000000 0.64149100 0.41596200 1 O O17 1 0.50000000 0.35850900 0.58403800 1 O O18 1 0.00000000 0.85850900 0.91596200 1 O O19 1 0.00000000 0.14149100 0.08403800 1 O O20 1 0.00000000 0.61064600 0.09756100 1 O O21 1 0.00000000 0.38935400 0.90243900 1 O O22 1 0.50000000 0.88935400 0.59756100 1 O O23 1 0.50000000 0.11064600 0.40243900 1 O O24 1 0.22502200 0.87029100 0.22324900 1 O O25 1 0.22502200 0.12970900 0.77675100 1 O O26 1 0.27497800 0.62970900 0.72324900 1 O O27 1 0.27497800 0.37029100 0.27675100 1 O O28 1 0.77497800 0.12970900 0.77675100 1 O O29 1 0.77497800 0.87029100 0.22324900 1 O O30 1 0.72502200 0.37029100 0.27675100 1 O O31 1 0.72502200 0.62970900 0.72324900 1 " 5646,mp-5646,False,0.0,-0.834030766666667,1997,"# generated using pymatgen data_NdSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79128429 _cell_length_b 4.79128429 _cell_length_c 7.68621300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000406 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSnAu _chemical_formula_sum 'Nd2 Sn2 Au2' _cell_volume 152.80828828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.24413900 1 Nd Nd1 1 0.00000000 0.00000000 0.74413900 1 Sn Sn2 1 0.66666700 0.33333300 0.96888700 1 Sn Sn3 1 0.33333300 0.66666700 0.46888700 1 Au Au4 1 0.33333300 0.66666700 0.06097400 1 Au Au5 1 0.66666700 0.33333300 0.56097400 1 " 19358,mp-19358,False,0.0,-2.6285352535452597,1997,"# generated using pymatgen data_SmMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81419900 _cell_length_b 7.50549600 _cell_length_c 8.67377000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMn2O5 _chemical_formula_sum 'Sm4 Mn8 O20' _cell_volume 378.50985536 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.36039600 0.67149600 1 Sm Sm1 1 0.00000000 0.63960400 0.32850400 1 Sm Sm2 1 0.00000000 0.86039600 0.82850400 1 Sm Sm3 1 0.00000000 0.13960400 0.17149600 1 Mn Mn4 1 0.50000000 0.08974500 0.84978900 1 Mn Mn5 1 0.50000000 0.91025500 0.15021100 1 Mn Mn6 1 0.50000000 0.58974500 0.65021100 1 Mn Mn7 1 0.50000000 0.41025500 0.34978900 1 Mn Mn8 1 0.25548100 0.50000000 0.00000000 1 Mn Mn9 1 0.74451900 0.00000000 0.50000000 1 Mn Mn10 1 0.74451900 0.50000000 0.00000000 1 Mn Mn11 1 0.25548100 0.00000000 0.50000000 1 O O12 1 0.24449200 0.89779200 0.29315600 1 O O13 1 0.24449200 0.10220800 0.70684400 1 O O14 1 0.75550800 0.39779200 0.20684400 1 O O15 1 0.75550800 0.60220800 0.79315600 1 O O16 1 0.75550800 0.10220800 0.70684400 1 O O17 1 0.75550800 0.89779200 0.29315600 1 O O18 1 0.24449200 0.60220800 0.79315600 1 O O19 1 0.24449200 0.39779200 0.20684400 1 O O20 1 0.50000000 0.34839100 0.93355300 1 O O21 1 0.50000000 0.65160900 0.06644700 1 O O22 1 0.50000000 0.84839100 0.56644700 1 O O23 1 0.50000000 0.15160900 0.43355300 1 O O24 1 0.27423200 0.00000000 0.00000000 1 O O25 1 0.72576800 0.50000000 0.50000000 1 O O26 1 0.72576800 0.00000000 0.00000000 1 O O27 1 0.27423200 0.50000000 0.50000000 1 O O28 1 0.00000000 0.16031500 0.44558800 1 O O29 1 0.00000000 0.83968500 0.55441200 1 O O30 1 0.00000000 0.66031500 0.05441200 1 O O31 1 0.00000000 0.33968500 0.94558800 1 " 21576,mp-21576,False,0.0,-0.9620768402777773,1997,"# generated using pymatgen data_Sc2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94211500 _cell_length_b 10.74381400 _cell_length_c 20.27756100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Te _chemical_formula_sum 'Sc24 Te12' _cell_volume 858.82264480 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.25000000 0.89338700 0.49005200 1 Sc Sc1 1 0.75000000 0.10661300 0.50994800 1 Sc Sc2 1 0.75000000 0.39338700 0.00994800 1 Sc Sc3 1 0.25000000 0.60661300 0.99005200 1 Sc Sc4 1 0.25000000 0.06925700 0.63691700 1 Sc Sc5 1 0.75000000 0.93074300 0.36308300 1 Sc Sc6 1 0.75000000 0.56925700 0.86308300 1 Sc Sc7 1 0.25000000 0.43074300 0.13691700 1 Sc Sc8 1 0.25000000 0.38044400 0.53246200 1 Sc Sc9 1 0.75000000 0.61955600 0.46753800 1 Sc Sc10 1 0.75000000 0.88044400 0.96753800 1 Sc Sc11 1 0.25000000 0.11955600 0.03246200 1 Sc Sc12 1 0.75000000 0.65764400 0.10689100 1 Sc Sc13 1 0.25000000 0.34235600 0.89310900 1 Sc Sc14 1 0.25000000 0.15764400 0.39310900 1 Sc Sc15 1 0.75000000 0.84235600 0.60689100 1 Sc Sc16 1 0.75000000 0.96516700 0.16322400 1 Sc Sc17 1 0.25000000 0.03483300 0.83677600 1 Sc Sc18 1 0.25000000 0.46516700 0.33677600 1 Sc Sc19 1 0.75000000 0.53483300 0.66322400 1 Sc Sc20 1 0.25000000 0.74655500 0.22790500 1 Sc Sc21 1 0.75000000 0.25344500 0.77209500 1 Sc Sc22 1 0.75000000 0.24655500 0.27209500 1 Sc Sc23 1 0.25000000 0.75344500 0.72790500 1 Te Te24 1 0.75000000 0.96847100 0.73557300 1 Te Te25 1 0.25000000 0.03152900 0.26442700 1 Te Te26 1 0.25000000 0.46847100 0.76442700 1 Te Te27 1 0.75000000 0.53152900 0.23557300 1 Te Te28 1 0.75000000 0.27696400 0.62614500 1 Te Te29 1 0.25000000 0.72303600 0.37385500 1 Te Te30 1 0.25000000 0.77696400 0.87385500 1 Te Te31 1 0.75000000 0.22303600 0.12614500 1 Te Te32 1 0.25000000 0.64593900 0.57429400 1 Te Te33 1 0.75000000 0.35406100 0.42570600 1 Te Te34 1 0.75000000 0.14593900 0.92570600 1 Te Te35 1 0.25000000 0.85406100 0.07429400 1 " 31455,mp-31455,False,0.08860779833333421,-0.23436214166666738,1997,"# generated using pymatgen data_VSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27419038 _cell_length_b 4.27419038 _cell_length_c 4.27419038 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSbRu _chemical_formula_sum 'V1 Sb1 Ru1' _cell_volume 55.21366665 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 " 19345,mp-19345,False,0.0,-2.657208089795258,1997,"# generated using pymatgen data_ErMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77864100 _cell_length_b 7.30190000 _cell_length_c 8.52602300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErMn2O5 _chemical_formula_sum 'Er4 Mn8 O20' _cell_volume 359.75604112 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.36299500 0.67008800 1 Er Er1 1 0.00000000 0.63700500 0.32991200 1 Er Er2 1 0.00000000 0.86299500 0.82991200 1 Er Er3 1 0.00000000 0.13700500 0.17008800 1 Mn Mn4 1 0.50000000 0.08803600 0.84777300 1 Mn Mn5 1 0.50000000 0.91196400 0.15222700 1 Mn Mn6 1 0.50000000 0.58803600 0.65222700 1 Mn Mn7 1 0.50000000 0.41196400 0.34777300 1 Mn Mn8 1 0.25292100 0.50000000 0.00000000 1 Mn Mn9 1 0.74707900 0.00000000 0.50000000 1 Mn Mn10 1 0.74707900 0.50000000 0.00000000 1 Mn Mn11 1 0.25292100 0.00000000 0.50000000 1 O O12 1 0.23861400 0.89068400 0.29321700 1 O O13 1 0.23861400 0.10931600 0.70678300 1 O O14 1 0.76138600 0.39068400 0.20678300 1 O O15 1 0.76138600 0.60931600 0.79321700 1 O O16 1 0.76138600 0.10931600 0.70678300 1 O O17 1 0.76138600 0.89068400 0.29321700 1 O O18 1 0.23861400 0.60931600 0.79321700 1 O O19 1 0.23861400 0.39068400 0.20678300 1 O O20 1 0.50000000 0.34990100 0.92815600 1 O O21 1 0.50000000 0.65009900 0.07184400 1 O O22 1 0.50000000 0.84990100 0.57184400 1 O O23 1 0.50000000 0.15009900 0.42815600 1 O O24 1 0.26870200 0.00000000 0.00000000 1 O O25 1 0.73129800 0.50000000 0.50000000 1 O O26 1 0.73129800 0.00000000 0.00000000 1 O O27 1 0.26870200 0.50000000 0.50000000 1 O O28 1 0.00000000 0.16467200 0.44126500 1 O O29 1 0.00000000 0.83532800 0.55873500 1 O O30 1 0.00000000 0.66467200 0.05873500 1 O O31 1 0.00000000 0.33532800 0.94126500 1 " 569569,mp-569569,False,0.11121282999999949,-2.047559019090909,1997,"# generated using pymatgen data_Sm(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94747800 _cell_length_b 7.33279400 _cell_length_c 12.74421325 _cell_angle_alpha 85.86911350 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm(AlCl4)2 _chemical_formula_sum 'Sm2 Al4 Cl16' _cell_volume 647.55993526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.84176700 0.50000000 0.75000000 1 Sm Sm1 1 0.15823300 0.50000000 0.25000000 1 Al Al2 1 0.26172400 0.32583600 0.91985300 1 Al Al3 1 0.73827600 0.67416400 0.08014700 1 Al Al4 1 0.26172400 0.67416400 0.58014700 1 Al Al5 1 0.73827600 0.32583600 0.41985300 1 Cl Cl6 1 0.30508900 0.26775800 0.08745800 1 Cl Cl7 1 0.17259000 0.60551300 0.87981600 1 Cl Cl8 1 0.02509700 0.17124300 0.86031000 1 Cl Cl9 1 0.82741000 0.60551300 0.37981600 1 Cl Cl10 1 0.52859700 0.73894600 0.65898200 1 Cl Cl11 1 0.47140300 0.73894600 0.15898200 1 Cl Cl12 1 0.69491100 0.26775800 0.58745800 1 Cl Cl13 1 0.30508900 0.73224200 0.41254200 1 Cl Cl14 1 0.52859700 0.26105400 0.84101800 1 Cl Cl15 1 0.47140300 0.26105400 0.34101800 1 Cl Cl16 1 0.17259000 0.39448700 0.62018400 1 Cl Cl17 1 0.82741000 0.39448700 0.12018400 1 Cl Cl18 1 0.69491100 0.73224200 0.91254200 1 Cl Cl19 1 0.97490300 0.82875700 0.13969000 1 Cl Cl20 1 0.97490300 0.17124300 0.36031000 1 Cl Cl21 1 0.02509700 0.82875700 0.63969000 1 " 21198,mp-21198,False,0.0,-0.5934584122222226,1997,"# generated using pymatgen data_DyAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74535700 _cell_length_b 4.74535700 _cell_length_c 7.41669200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001393 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyAgSn _chemical_formula_sum 'Dy2 Ag2 Sn2' _cell_volume 144.63673042 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.72504000 1 Dy Dy1 1 0.00000000 0.00000000 0.22504000 1 Ag Ag2 1 0.66666700 0.33333300 0.53723400 1 Ag Ag3 1 0.33333300 0.66666700 0.03723400 1 Sn Sn4 1 0.33333300 0.66666700 0.44572600 1 Sn Sn5 1 0.66666700 0.33333300 0.94572600 1 " 557343,mp-557343,False,0.02239239791666847,-2.3142840881249995,1997,"# generated using pymatgen data_Zn3BPO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14329087 _cell_length_b 8.14329087 _cell_length_c 4.96153750 _cell_angle_alpha 72.44941873 _cell_angle_beta 72.44941873 _cell_angle_gamma 105.49519154 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3BPO7 _chemical_formula_sum 'Zn6 B2 P2 O14' _cell_volume 274.91573986 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.35225600 0.84977600 0.76996700 1 Zn Zn1 1 0.84977600 0.35225600 0.76996700 1 Zn Zn2 1 0.79676500 0.06746000 0.46383300 1 Zn Zn3 1 0.29995300 0.51838800 0.46379400 1 Zn Zn4 1 0.51838800 0.29995300 0.46379400 1 Zn Zn5 1 0.06746000 0.79676500 0.46383300 1 B B6 1 0.48329400 0.05592300 0.10082900 1 B B7 1 0.05592300 0.48329400 0.10082900 1 P P8 1 0.06082000 0.06082000 0.85878200 1 P P9 1 0.60622400 0.60622400 0.76681400 1 O O10 1 0.33731100 0.90031200 0.14685200 1 O O11 1 0.80267800 0.60308800 0.72807700 1 O O12 1 0.60452700 0.19010600 0.80108400 1 O O13 1 0.10881000 0.91094800 0.76031500 1 O O14 1 0.19010600 0.60452700 0.80108400 1 O O15 1 0.07536000 0.51457800 0.35297900 1 O O16 1 0.60308800 0.80267800 0.72807700 1 O O17 1 0.98109400 0.98109400 0.22058900 1 O O18 1 0.24060600 0.24060600 0.71959200 1 O O19 1 0.46156800 0.46156800 0.10056200 1 O O20 1 0.90031200 0.33731100 0.14685200 1 O O21 1 0.91094800 0.10881000 0.76031500 1 O O22 1 0.55529300 0.55529300 0.51620400 1 O O23 1 0.51457800 0.07536000 0.35297900 1 " 31454,mp-31454,False,0.0,-0.4429764416666669,1997,"# generated using pymatgen data_TaSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37948565 _cell_length_b 4.37948565 _cell_length_c 4.37948565 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSbRu _chemical_formula_sum 'Ta1 Sb1 Ru1' _cell_volume 59.39560695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 " 31452,mp-31452,False,0.07090246224074015,-0.30791826999999944,1997,"# generated using pymatgen data_ZrNiBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44903809 _cell_length_b 4.44903809 _cell_length_c 4.44903809 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiBi _chemical_formula_sum 'Zr1 Ni1 Bi1' _cell_volume 62.27064621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.25000000 0.25000000 0.25000000 1 Bi Bi2 1 0.50000000 0.50000000 0.50000000 1 " 31451,mp-31451,False,0.0,-0.42098131499999997,1997,"# generated using pymatgen data_ZrCoBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41013166 _cell_length_b 4.41013166 _cell_length_c 4.41013166 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCoBi _chemical_formula_sum 'Zr1 Co1 Bi1' _cell_volume 60.65123748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.25000000 0.25000000 0.25000000 1 Bi Bi2 1 0.50000000 0.50000000 0.50000000 1 " 554598,mp-554598,False,0.15612372035087674,-0.9216283685964912,1997,"# generated using pymatgen data_B2H10C2NClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56382667 _cell_length_b 8.64227182 _cell_length_c 9.37807334 _cell_angle_alpha 116.98464910 _cell_angle_beta 95.82982066 _cell_angle_gamma 93.93469474 _symmetry_Int_Tables_number 1 _chemical_formula_structural B2H10C2NClO3 _chemical_formula_sum 'B4 H20 C4 N2 Cl2 O6' _cell_volume 396.40300568 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.89117100 0.66211000 0.59288700 1 B B1 1 0.82560300 0.46521100 0.59589800 1 B B2 1 0.10882900 0.33789000 0.40711300 1 B B3 1 0.17439700 0.53478900 0.40410200 1 H H4 1 0.20949900 0.08187400 0.57811700 1 H H5 1 0.57461600 0.53089900 0.74197000 1 H H6 1 0.04264000 0.73562700 0.22293900 1 H H7 1 0.00837600 0.72400500 0.02547800 1 H H8 1 0.22703500 0.38141200 0.91854500 1 H H9 1 0.41205100 0.95703200 0.63117100 1 H H10 1 0.77296500 0.61858800 0.08145500 1 H H11 1 0.99162400 0.27599500 0.97452200 1 H H12 1 0.68232100 0.80536100 0.75254300 1 H H13 1 0.48312900 0.19150000 0.71547200 1 H H14 1 0.79050100 0.91812600 0.42188300 1 H H15 1 0.51687100 0.80850000 0.28452800 1 H H16 1 0.31767900 0.19463900 0.24745700 1 H H17 1 0.95736000 0.26437300 0.77706100 1 H H18 1 0.58794900 0.04296800 0.36882900 1 H H19 1 0.07605600 0.99804100 0.77685600 1 H H20 1 0.42538400 0.46910100 0.25803000 1 H H21 1 0.33239000 0.11466300 0.90852300 1 H H22 1 0.66761000 0.88533700 0.09147700 1 H H23 1 0.92394400 0.00195900 0.22314400 1 C C24 1 0.33797700 0.08188700 0.67468600 1 C C25 1 0.91329900 0.73169600 0.12487600 1 C C26 1 0.08670100 0.26830400 0.87512400 1 C C27 1 0.66202300 0.91811300 0.32531400 1 N N28 1 0.79306200 0.89395500 0.18726700 1 N N29 1 0.20693800 0.10604500 0.81273300 1 Cl Cl30 1 0.41058100 0.75294400 0.86922100 1 Cl Cl31 1 0.58941900 0.24705600 0.13077900 1 O O32 1 0.94988200 0.32518800 0.50741100 1 O O33 1 0.80590200 0.81734000 0.68677100 1 O O34 1 0.19409800 0.18266000 0.31322900 1 O O35 1 0.05011800 0.67481200 0.49258900 1 O O36 1 0.33633800 0.56955400 0.31929200 1 O O37 1 0.66366200 0.43044600 0.68070800 1 " 1104542,mp-1104542,False,0.02344768571427469,-1.0482189778571436,1997,"# generated using pymatgen data_Cu(RhO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05215724 _cell_length_b 6.05215724 _cell_length_c 6.05215724 _cell_angle_alpha 118.48916353 _cell_angle_beta 118.48916353 _cell_angle_gamma 92.63739208 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu(RhO2)2 _chemical_formula_sum 'Cu2 Rh4 O8' _cell_volume 160.14901828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.75000000 0.25000000 0.50000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 Rh Rh2 1 0.37500000 0.12500000 0.75000000 1 Rh Rh3 1 0.87500000 0.62500000 0.25000000 1 Rh Rh4 1 0.37500000 0.62500000 0.75000000 1 Rh Rh5 1 0.37500000 0.62500000 0.25000000 1 O O6 1 0.62196000 0.40066900 0.77870900 1 O O7 1 0.15066900 0.87196000 0.27870900 1 O O8 1 0.59325200 0.87196000 0.72129100 1 O O9 1 0.62196000 0.84325200 0.22129100 1 O O10 1 0.12804000 0.84933100 0.72129100 1 O O11 1 0.59933100 0.37804000 0.22129100 1 O O12 1 0.15674800 0.37804000 0.77870900 1 O O13 1 0.12804000 0.40674800 0.27870900 1 " 17064,mp-17064,False,0.0,-2.995185214545454,1997,"# generated using pymatgen data_Gd2Sn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48652557 _cell_length_b 7.48652557 _cell_length_c 7.48652557 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Sn2O7 _chemical_formula_sum 'Gd4 Sn4 O14' _cell_volume 296.70573400 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.12500000 0.12500000 0.12500000 1 Gd Gd1 1 0.62500000 0.12500000 0.12500000 1 Gd Gd2 1 0.12500000 0.12500000 0.62500000 1 Gd Gd3 1 0.12500000 0.62500000 0.12500000 1 Sn Sn4 1 0.62500000 0.62500000 0.62500000 1 Sn Sn5 1 0.12500000 0.62500000 0.62500000 1 Sn Sn6 1 0.62500000 0.62500000 0.12500000 1 Sn Sn7 1 0.62500000 0.12500000 0.62500000 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.25000000 0.25000000 0.25000000 1 O O10 1 0.28799100 0.28799100 0.71200900 1 O O11 1 0.53799100 0.53799100 0.96200900 1 O O12 1 0.71200900 0.28799100 0.71200900 1 O O13 1 0.71200900 0.28799100 0.28799100 1 O O14 1 0.28799100 0.71200900 0.71200900 1 O O15 1 0.28799100 0.71200900 0.28799100 1 O O16 1 0.71200900 0.71200900 0.28799100 1 O O17 1 0.96200900 0.53799100 0.53799100 1 O O18 1 0.53799100 0.96200900 0.96200900 1 O O19 1 0.96200900 0.96200900 0.53799100 1 O O20 1 0.96200900 0.53799100 0.96200900 1 O O21 1 0.53799100 0.96200900 0.53799100 1 " 541162,mp-541162,False,0.0058280973333335595,-3.9574104856666668,1997,"# generated using pymatgen data_Ba2Mg3F10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.84540870 _cell_length_b 9.84540870 _cell_length_c 7.92772059 _cell_angle_alpha 69.11019687 _cell_angle_beta 69.11019687 _cell_angle_gamma 35.68123690 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Mg3F10 _chemical_formula_sum 'Ba4 Mg6 F20' _cell_volume 415.58455492 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.28375900 0.28375900 0.31520100 1 Ba Ba1 1 0.71624100 0.71624100 0.68479900 1 Ba Ba2 1 0.38628800 0.38628800 0.71907100 1 Ba Ba3 1 0.61371200 0.61371200 0.28092900 1 Mg Mg4 1 0.07423500 0.07423500 0.54588900 1 Mg Mg5 1 0.92576500 0.92576500 0.45411100 1 Mg Mg6 1 0.17708500 0.17708500 0.98570000 1 Mg Mg7 1 0.82291500 0.82291500 0.01430000 1 Mg Mg8 1 0.74603400 0.25396600 0.00000000 1 Mg Mg9 1 0.25396600 0.74603400 0.00000000 1 F F10 1 0.85786800 0.36369100 0.97527900 1 F F11 1 0.63630900 0.14213200 0.02472100 1 F F12 1 0.14213200 0.63630900 0.02472100 1 F F13 1 0.36369100 0.85786800 0.97527900 1 F F14 1 0.91039500 0.38648600 0.52535900 1 F F15 1 0.61351400 0.08960500 0.47464100 1 F F16 1 0.08960500 0.61351400 0.47464100 1 F F17 1 0.38648600 0.91039500 0.52535900 1 F F18 1 0.02238600 0.02238600 0.81819600 1 F F19 1 0.97761400 0.97761400 0.18180400 1 F F20 1 0.13435500 0.13435500 0.25650600 1 F F21 1 0.86564500 0.86564500 0.74349400 1 F F22 1 0.23634500 0.23634500 0.72200400 1 F F23 1 0.76365500 0.76365500 0.27799600 1 F F24 1 0.51710100 0.51710100 0.82076700 1 F F25 1 0.48289900 0.48289900 0.17923300 1 F F26 1 0.78121600 0.21878400 0.50000000 1 F F27 1 0.21878400 0.78121600 0.50000000 1 F F28 1 0.00000000 0.50000000 0.00000000 1 F F29 1 0.50000000 0.00000000 0.00000000 1 " 29481,mp-29481,False,0.0,-1.430913882222222,1997,"# generated using pymatgen data_Rb2WBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63431513 _cell_length_b 7.63431513 _cell_length_c 7.63431513 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2WBr6 _chemical_formula_sum 'Rb2 W1 Br6' _cell_volume 314.62646525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.75000000 0.75000000 1 Rb Rb1 1 0.25000000 0.25000000 0.25000000 1 W W2 1 0.00000000 0.00000000 0.00000000 1 Br Br3 1 0.76307500 0.23692500 0.76307500 1 Br Br4 1 0.23692500 0.23692500 0.76307500 1 Br Br5 1 0.76307500 0.76307500 0.23692500 1 Br Br6 1 0.23692500 0.76307500 0.23692500 1 Br Br7 1 0.23692500 0.76307500 0.76307500 1 Br Br8 1 0.76307500 0.23692500 0.23692500 1 " 552260,mp-552260,False,0.08428078694117414,-1.4008814429227954,1997,"# generated using pymatgen data_Co3C2(SeO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63048769 _cell_length_b 9.30128831 _cell_length_c 7.83375004 _cell_angle_alpha 82.86268371 _cell_angle_beta 64.97618988 _cell_angle_gamma 90.00813908 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3C2(SeO5)2 _chemical_formula_sum 'Co6 C4 Se4 O20' _cell_volume 433.63486212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000500 0.50000200 0.99999100 1 Co Co1 1 0.90970800 0.10156100 0.18057600 1 Co Co2 1 0.09029000 0.89843900 0.81942700 1 Co Co3 1 0.50000500 0.00000700 0.99999200 1 Co Co4 1 0.40978400 0.60151500 0.18046600 1 Co Co5 1 0.59021500 0.39848200 0.81953700 1 C C6 1 0.71799000 0.17492000 0.56401100 1 C C7 1 0.21794600 0.67497200 0.56410600 1 C C8 1 0.28201000 0.82507500 0.43599100 1 C C9 1 0.78205300 0.32502600 0.43589700 1 Se Se10 1 0.62882200 0.78798800 0.74219700 1 Se Se11 1 0.12869100 0.28798600 0.74248200 1 Se Se12 1 0.37117500 0.21201100 0.25780700 1 Se Se13 1 0.87130800 0.71200900 0.25751800 1 O O14 1 0.24074000 0.93679100 0.51865300 1 O O15 1 0.74075600 0.43679500 0.51860000 1 O O16 1 0.75925200 0.06319800 0.48136100 1 O O17 1 0.25924500 0.56320500 0.48139800 1 O O18 1 0.43929400 0.38037900 0.12141400 1 O O19 1 0.93923700 0.88053000 0.12153000 1 O O20 1 0.56070600 0.61962600 0.87858600 1 O O21 1 0.06077100 0.11947500 0.87845400 1 O O22 1 0.37160900 0.82081400 0.25682900 1 O O23 1 0.87155700 0.32059600 0.25698700 1 O O24 1 0.62839000 0.17918600 0.74317600 1 O O25 1 0.12844300 0.67940200 0.74301600 1 O O26 1 0.38802700 0.88162100 0.84744900 1 O O27 1 0.88769500 0.38182200 0.84765900 1 O O28 1 0.23539600 0.11834100 0.15274300 1 O O29 1 0.73524800 0.61817600 0.15257200 1 O O30 1 0.76461100 0.88165900 0.84725300 1 O O31 1 0.26475300 0.38182900 0.84742700 1 O O32 1 0.61197100 0.11837900 0.15254900 1 O O33 1 0.11230400 0.61818300 0.15234300 1 " 612670,mp-612670,False,0.0,-0.5149480664583335,1997,"# generated using pymatgen data_YNiBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59005100 _cell_length_b 3.59005100 _cell_length_c 7.54355400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiBC _chemical_formula_sum 'Y2 Ni2 B2 C2' _cell_volume 97.22484063 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.00000000 0.83484400 1 Y Y1 1 0.00000000 0.50000000 0.16515600 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.50000000 1 B B4 1 0.00000000 0.50000000 0.64371700 1 B B5 1 0.50000000 0.00000000 0.35628300 1 C C6 1 0.50000000 0.00000000 0.15810000 1 C C7 1 0.00000000 0.50000000 0.84190000 1 " 554523,mp-554523,False,0.0,-1.5627439437500008,1997,"# generated using pymatgen data_TeBrO3F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40319600 _cell_length_b 5.43041600 _cell_length_c 20.17216392 _cell_angle_alpha 89.69923799 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeBrO3F5 _chemical_formula_sum 'Te4 Br4 O12 F20' _cell_volume 701.41718328 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.71827900 0.24762600 0.09069200 1 Te Te1 1 0.21827900 0.75237400 0.40930800 1 Te Te2 1 0.78172100 0.24762600 0.59069200 1 Te Te3 1 0.28172100 0.75237400 0.90930800 1 Br Br4 1 0.17021600 0.75385100 0.74111800 1 Br Br5 1 0.32978400 0.75385100 0.24111800 1 Br Br6 1 0.82978400 0.24614900 0.25888200 1 Br Br7 1 0.67021600 0.24614900 0.75888200 1 O O8 1 0.18091400 0.60468200 0.18976100 1 O O9 1 0.68660900 0.38293000 0.17795200 1 O O10 1 0.72684700 0.95275000 0.75809600 1 O O11 1 0.31908600 0.60468200 0.68976100 1 O O12 1 0.81908600 0.39531800 0.81023900 1 O O13 1 0.68091400 0.39531800 0.31023900 1 O O14 1 0.22684700 0.04725000 0.74190400 1 O O15 1 0.77315300 0.95275000 0.25809600 1 O O16 1 0.18660900 0.61707000 0.32204800 1 O O17 1 0.27315300 0.04725000 0.24190400 1 O O18 1 0.81339100 0.38293000 0.67795200 1 O O19 1 0.31339100 0.61707000 0.82204800 1 F F20 1 0.75707200 0.11487200 0.50596400 1 F F21 1 0.52350900 0.10497500 0.61364900 1 F F22 1 0.08288900 0.04703400 0.38364000 1 F F23 1 0.85471300 0.53079500 0.05989600 1 F F24 1 0.64528700 0.53079500 0.55989600 1 F F25 1 0.58288900 0.95296600 0.11636000 1 F F26 1 0.91711100 0.95296600 0.61636000 1 F F27 1 0.02350900 0.89502500 0.88635100 1 F F28 1 0.74292800 0.11487200 0.00596400 1 F F29 1 0.14528700 0.46920500 0.94010400 1 F F30 1 0.47649100 0.89502500 0.38635100 1 F F31 1 0.24292800 0.88512800 0.49403600 1 F F32 1 0.54066900 0.61636000 0.93236700 1 F F33 1 0.97649100 0.10497500 0.11364900 1 F F34 1 0.45933100 0.38364000 0.06763300 1 F F35 1 0.41711100 0.04703400 0.88364000 1 F F36 1 0.35471300 0.46920500 0.44010400 1 F F37 1 0.04066900 0.38364000 0.56763300 1 F F38 1 0.95933100 0.61636000 0.43236700 1 F F39 1 0.25707200 0.88512800 0.99403600 1 " 20431,mp-20431,False,0.0,-2.5456404367500007,1997,"# generated using pymatgen data_Ca2FeSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83209363 _cell_length_b 7.85648381 _cell_length_c 7.85648381 _cell_angle_alpha 88.58854209 _cell_angle_beta 89.88312437 _cell_angle_gamma 90.11687563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeSbO6 _chemical_formula_sum 'Ca8 Fe4 Sb4 O24' _cell_volume 483.28205134 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.74938300 0.48098200 0.46873100 1 Ca Ca1 1 0.74938300 0.98098200 0.96873100 1 Ca Ca2 1 0.75061700 0.46873100 0.98098200 1 Ca Ca3 1 0.75061700 0.96873100 0.48098200 1 Ca Ca4 1 0.24938300 0.53126900 0.01901800 1 Ca Ca5 1 0.24938300 0.03126900 0.51901800 1 Ca Ca6 1 0.25061700 0.51901800 0.53126900 1 Ca Ca7 1 0.25061700 0.01901800 0.03126900 1 Fe Fe8 1 0.50000000 0.75000000 0.75000000 1 Fe Fe9 1 0.00000000 0.75000000 0.25000000 1 Fe Fe10 1 0.50000000 0.25000000 0.25000000 1 Fe Fe11 1 0.00000000 0.25000000 0.75000000 1 Sb Sb12 1 0.00000000 0.25000000 0.25000000 1 Sb Sb13 1 0.00000000 0.75000000 0.75000000 1 Sb Sb14 1 0.50000000 0.25000000 0.75000000 1 Sb Sb15 1 0.50000000 0.75000000 0.25000000 1 O O16 1 0.25208300 0.68866100 0.28096300 1 O O17 1 0.25208300 0.18866100 0.78096300 1 O O18 1 0.24791700 0.28096300 0.18866100 1 O O19 1 0.24791700 0.78096300 0.68866100 1 O O20 1 0.74791700 0.31133900 0.71903700 1 O O21 1 0.74791700 0.81133900 0.21903700 1 O O22 1 0.75208300 0.71903700 0.81133900 1 O O23 1 0.75208300 0.21903700 0.31133900 1 O O24 1 0.04904100 0.79677500 0.99623500 1 O O25 1 0.04904100 0.29677500 0.49623500 1 O O26 1 0.45095900 0.49623500 0.79677500 1 O O27 1 0.45095900 0.99623500 0.29677500 1 O O28 1 0.95095900 0.20322500 0.00376500 1 O O29 1 0.95095900 0.70322500 0.50376500 1 O O30 1 0.54904100 0.50376500 0.20322500 1 O O31 1 0.54904100 0.00376500 0.70322500 1 O O32 1 0.95246500 0.49885200 0.20352000 1 O O33 1 0.95246500 0.99885200 0.70352000 1 O O34 1 0.54753500 0.20352000 0.99885200 1 O O35 1 0.54753500 0.70352000 0.49885200 1 O O36 1 0.04753500 0.50114800 0.79648000 1 O O37 1 0.04753500 0.00114800 0.29648000 1 O O38 1 0.45246500 0.79648000 0.00114800 1 O O39 1 0.45246500 0.29648000 0.50114800 1 " 31420,mp-31420,False,0.0,-0.46602827722222234,1997,"# generated using pymatgen data_CeAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85058849 _cell_length_b 4.85058849 _cell_length_c 7.51047800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000672 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAgSn _chemical_formula_sum 'Ce2 Ag2 Sn2' _cell_volume 153.03368810 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.73132200 1 Ce Ce1 1 0.00000000 0.00000000 0.23132200 1 Ag Ag2 1 0.66666700 0.33333300 0.52910000 1 Ag Ag3 1 0.33333300 0.66666700 0.02910000 1 Sn Sn4 1 0.33333300 0.66666700 0.45757800 1 Sn Sn5 1 0.66666700 0.33333300 0.95757800 1 " 601195,mp-601195,False,0.2755856668750001,-0.4186885066666666,1997,"# generated using pymatgen data_CuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86678490 _cell_length_b 6.86678490 _cell_length_c 11.14573000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 156.89159090 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuO2 _chemical_formula_sum 'Cu2 O4' _cell_volume 206.26436636 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.62246600 0.62246600 0.75000000 1 Cu Cu1 1 0.37753400 0.37753400 0.25000000 1 O O2 1 0.12786400 0.12786400 0.64325000 1 O O3 1 0.87213600 0.87213600 0.14325000 1 O O4 1 0.87213600 0.87213600 0.35675000 1 O O5 1 0.12786400 0.12786400 0.85675000 1 " 601202,mp-601202,False,0.16943907162722738,-1.7903486228897265,1997,"# generated using pymatgen data_NaH2CSO4F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49687600 _cell_length_b 6.53590400 _cell_length_c 17.69202400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaH2CSO4F3 _chemical_formula_sum 'Na4 H8 C4 S4 O16 F12' _cell_volume 635.62229871 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75000000 0.93502200 0.26324700 1 Na Na1 1 0.75000000 0.43502200 0.23675300 1 Na Na2 1 0.25000000 0.06497800 0.73675300 1 Na Na3 1 0.25000000 0.56497800 0.76324700 1 H H4 1 0.60614100 0.25488900 0.37527100 1 H H5 1 0.89385900 0.75488900 0.12472900 1 H H6 1 0.10614100 0.74511100 0.62472900 1 H H7 1 0.39385900 0.24511100 0.87527100 1 H H8 1 0.39385900 0.74511100 0.62472900 1 H H9 1 0.10614100 0.24511100 0.87527100 1 H H10 1 0.89385900 0.25488900 0.37527100 1 H H11 1 0.60614100 0.75488900 0.12472900 1 C C12 1 0.25000000 0.77707200 0.42906100 1 C C13 1 0.25000000 0.27707200 0.07093900 1 C C14 1 0.75000000 0.22292800 0.57093900 1 C C15 1 0.75000000 0.72292800 0.92906100 1 S S16 1 0.25000000 0.61219900 0.34296600 1 S S17 1 0.25000000 0.11219900 0.15703400 1 S S18 1 0.75000000 0.38780100 0.65703400 1 S S19 1 0.75000000 0.88780100 0.84296600 1 O O20 1 0.75000000 0.21266300 0.34679100 1 O O21 1 0.75000000 0.71266300 0.15320900 1 O O22 1 0.25000000 0.78733700 0.65320900 1 O O23 1 0.25000000 0.28733700 0.84679100 1 O O24 1 0.25000000 0.40375200 0.37279800 1 O O25 1 0.25000000 0.90375200 0.12720200 1 O O26 1 0.75000000 0.59624800 0.62720200 1 O O27 1 0.75000000 0.09624800 0.87279800 1 O O28 1 0.47333400 0.67127700 0.30386400 1 O O29 1 0.02666600 0.17127700 0.19613600 1 O O30 1 0.97333400 0.32872300 0.69613600 1 O O31 1 0.52666600 0.82872300 0.80386400 1 O O32 1 0.52666600 0.32872300 0.69613600 1 O O33 1 0.97333400 0.82872300 0.80386400 1 O O34 1 0.02666600 0.67127700 0.30386400 1 O O35 1 0.47333400 0.17127700 0.19613600 1 F F36 1 0.25000000 0.97787300 0.40948100 1 F F37 1 0.25000000 0.47787300 0.09051900 1 F F38 1 0.75000000 0.02212700 0.59051900 1 F F39 1 0.75000000 0.52212700 0.90948100 1 F F40 1 0.45000300 0.73964600 0.47171400 1 F F41 1 0.04999700 0.23964600 0.02828600 1 F F42 1 0.95000300 0.26035400 0.52828600 1 F F43 1 0.54999700 0.76035400 0.97171400 1 F F44 1 0.54999700 0.26035400 0.52828600 1 F F45 1 0.95000300 0.76035400 0.97171400 1 F F46 1 0.04999700 0.73964600 0.47171400 1 F F47 1 0.45000300 0.23964600 0.02828600 1 " 31412,mp-31412,False,0.0,-0.8298032549999999,1997,"# generated using pymatgen data_PrSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80632564 _cell_length_b 4.80632564 _cell_length_c 7.75735300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999505 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrSnAu _chemical_formula_sum 'Pr2 Sn2 Au2' _cell_volume 155.19245093 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.24862400 1 Pr Pr1 1 0.00000000 0.00000000 0.74862400 1 Sn Sn2 1 0.66666700 0.33333300 0.97271300 1 Sn Sn3 1 0.33333300 0.66666700 0.47271300 1 Au Au4 1 0.33333300 0.66666700 0.06096300 1 Au Au5 1 0.66666700 0.33333300 0.56096300 1 " 601228,mp-601228,False,0.7247787812105599,-1.235008913306394,1997,"# generated using pymatgen data_NaH2CSO4F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52370200 _cell_length_b 10.27020200 _cell_length_c 10.70764266 _cell_angle_alpha 68.75011483 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaH2CSO4F3 _chemical_formula_sum 'Na4 H8 C4 S4 O16 F12' _cell_volume 771.12424556 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.03097100 0.49835400 0.76872500 1 Na Na1 1 0.46902900 0.49835400 0.26872500 1 Na Na2 1 0.96902900 0.50164600 0.23127500 1 Na Na3 1 0.53097100 0.50164600 0.73127500 1 H H4 1 0.76030200 0.22079800 0.41717300 1 H H5 1 0.23905100 0.83465500 0.51439400 1 H H6 1 0.26030200 0.77920200 0.08282700 1 H H7 1 0.73905100 0.16534500 0.98560600 1 H H8 1 0.23969800 0.77920200 0.58282700 1 H H9 1 0.26094900 0.83465500 0.01439400 1 H H10 1 0.76094900 0.16534500 0.48560600 1 H H11 1 0.73969800 0.22079800 0.91717300 1 C C12 1 0.69135800 0.85654100 0.39466600 1 C C13 1 0.30864200 0.14345900 0.60533400 1 C C14 1 0.19135800 0.14345900 0.10533400 1 C C15 1 0.80864200 0.85654100 0.89466600 1 S S16 1 0.67153600 0.69351700 0.93676600 1 S S17 1 0.17153600 0.30648300 0.56323400 1 S S18 1 0.32846400 0.30648300 0.06323400 1 S S19 1 0.82846400 0.69351700 0.43676600 1 O O20 1 0.23805100 0.52072100 0.11626800 1 O O21 1 0.72501000 0.63648500 0.33721200 1 O O22 1 0.50620400 0.26579100 0.10740100 1 O O23 1 0.26194900 0.52072100 0.61626800 1 O O24 1 0.77499000 0.63648500 0.83721200 1 O O25 1 0.29419400 0.38955600 0.92370100 1 O O26 1 0.70580600 0.61044400 0.07629900 1 O O27 1 0.27499000 0.36351500 0.66278800 1 O O28 1 0.73805100 0.47927900 0.38373200 1 O O29 1 0.76194900 0.47927900 0.88373200 1 O O30 1 0.20580600 0.38955600 0.42370100 1 O O31 1 0.49379600 0.73420900 0.89259900 1 O O32 1 0.22501000 0.36351500 0.16278800 1 O O33 1 0.00620400 0.73420900 0.39259900 1 O O34 1 0.79419400 0.61044400 0.57629900 1 O O35 1 0.99379600 0.26579100 0.60740100 1 F F36 1 0.27082400 0.05564900 0.73011400 1 F F37 1 0.76674200 0.91774600 0.98313500 1 F F38 1 0.22917600 0.05564900 0.23011400 1 F F39 1 0.23325800 0.08225400 0.01686500 1 F F40 1 0.01707000 0.17538000 0.09592200 1 F F41 1 0.73325800 0.91774600 0.48313500 1 F F42 1 0.98293000 0.82462000 0.90407800 1 F F43 1 0.26674200 0.08225400 0.51686500 1 F F44 1 0.51707000 0.82462000 0.40407800 1 F F45 1 0.48293000 0.17538000 0.59592200 1 F F46 1 0.77082400 0.94435100 0.76988600 1 F F47 1 0.72917600 0.94435100 0.26988600 1 " 10860,mp-10860,False,0.0,-0.4818967772222216,1997,"# generated using pymatgen data_CeNi2B2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70347353 _cell_length_b 5.70347353 _cell_length_c 5.70347353 _cell_angle_alpha 142.88198656 _cell_angle_beta 142.88198656 _cell_angle_gamma 53.50244457 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeNi2B2C _chemical_formula_sum 'Ce1 Ni2 B2 C1' _cell_volume 67.13308624 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.75000000 0.25000000 0.50000000 1 Ni Ni2 1 0.25000000 0.75000000 0.50000000 1 B B3 1 0.35303100 0.35303100 0.00000000 1 B B4 1 0.64696900 0.64696900 0.00000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 23942,mp-23942,False,0.0,-1.8377013632777779,1997,"# generated using pymatgen data_KPHNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.19564146 _cell_length_b 8.19564146 _cell_length_c 8.19564131 _cell_angle_alpha 103.79679051 _cell_angle_beta 103.79679051 _cell_angle_gamma 103.79679829 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPHNO2 _chemical_formula_sum 'K6 P6 H6 N6 O12' _cell_volume 493.06675907 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.31473100 0.12829900 0.82688000 1 K K1 1 0.12829900 0.82688000 0.31473100 1 K K2 1 0.82688000 0.31473100 0.12829900 1 K K3 1 0.68526900 0.87170100 0.17312000 1 K K4 1 0.87170100 0.17312000 0.68526900 1 K K5 1 0.17312000 0.68526900 0.87170100 1 P P6 1 0.55243900 0.81994400 0.72138500 1 P P7 1 0.81994400 0.72138500 0.55243900 1 P P8 1 0.72138500 0.55243900 0.81994400 1 P P9 1 0.44756100 0.18005600 0.27861500 1 P P10 1 0.18005600 0.27861500 0.44756100 1 P P11 1 0.27861500 0.44756100 0.18005600 1 H H12 1 0.45838100 0.26186500 0.56853800 1 H H13 1 0.26186500 0.56853800 0.45838100 1 H H14 1 0.56853800 0.45838100 0.26186500 1 H H15 1 0.54161900 0.73813500 0.43146200 1 H H16 1 0.73813500 0.43146200 0.54161900 1 H H17 1 0.43146200 0.54161900 0.73813500 1 N N18 1 0.35900200 0.20558200 0.44774800 1 N N19 1 0.20558200 0.44774800 0.35900200 1 N N20 1 0.44774800 0.35900200 0.20558200 1 N N21 1 0.64099800 0.79441800 0.55225200 1 N N22 1 0.79441800 0.55225200 0.64099800 1 N N23 1 0.55225200 0.64099800 0.79441800 1 O O24 1 0.35914900 0.80164300 0.64068900 1 O O25 1 0.64068900 0.35914900 0.80164300 1 O O26 1 0.80164300 0.64068900 0.35914900 1 O O27 1 0.64085100 0.19835700 0.35931100 1 O O28 1 0.35931100 0.64085100 0.19835700 1 O O29 1 0.19835700 0.35931100 0.64085100 1 O O30 1 0.87076200 0.66856700 0.98483800 1 O O31 1 0.98483800 0.87076200 0.66856700 1 O O32 1 0.66856700 0.98483800 0.87076200 1 O O33 1 0.12923800 0.33143300 0.01516200 1 O O34 1 0.01516200 0.12923800 0.33143300 1 O O35 1 0.33143300 0.01516200 0.12923800 1 " 29505,mp-29505,False,0.0,-1.6135073416133008,1997,"# generated using pymatgen data_Cs3BiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.44577900 _cell_length_b 9.44577900 _cell_length_c 9.44577900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3BiO3 _chemical_formula_sum 'Cs12 Bi4 O12' _cell_volume 842.77829247 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.02770000 0.02770000 0.02770000 1 Cs Cs1 1 0.47230000 0.97230000 0.52770000 1 Cs Cs2 1 0.52770000 0.47230000 0.97230000 1 Cs Cs3 1 0.97230000 0.52770000 0.47230000 1 Cs Cs4 1 0.96895500 0.46895500 0.03104500 1 Cs Cs5 1 0.53104500 0.53104500 0.53104500 1 Cs Cs6 1 0.23548000 0.26452000 0.73548000 1 Cs Cs7 1 0.26452000 0.73548000 0.23548000 1 Cs Cs8 1 0.73548000 0.23548000 0.26452000 1 Cs Cs9 1 0.76452000 0.76452000 0.76452000 1 Cs Cs10 1 0.46895500 0.03104500 0.96895500 1 Cs Cs11 1 0.03104500 0.96895500 0.46895500 1 Bi Bi12 1 0.74462000 0.75538000 0.24462000 1 Bi Bi13 1 0.75538000 0.24462000 0.74462000 1 Bi Bi14 1 0.24462000 0.74462000 0.75538000 1 Bi Bi15 1 0.25538000 0.25538000 0.25538000 1 O O16 1 0.53664200 0.24530600 0.70562900 1 O O17 1 0.03664200 0.25469400 0.29437100 1 O O18 1 0.46335800 0.74530600 0.79437100 1 O O19 1 0.25469400 0.29437100 0.03664200 1 O O20 1 0.24530600 0.70562900 0.53664200 1 O O21 1 0.70562900 0.53664200 0.24530600 1 O O22 1 0.74530600 0.79437100 0.46335800 1 O O23 1 0.75469400 0.20562900 0.96335800 1 O O24 1 0.20562900 0.96335800 0.75469400 1 O O25 1 0.96335800 0.75469400 0.20562900 1 O O26 1 0.79437100 0.46335800 0.74530600 1 O O27 1 0.29437100 0.03664200 0.25469400 1 " 31413,mp-31413,False,0.0,-0.8270066933333334,1997,"# generated using pymatgen data_TbSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72248030 _cell_length_b 4.72248030 _cell_length_c 7.48546500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000426 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSnAu _chemical_formula_sum 'Tb2 Sn2 Au2' _cell_volume 144.57383711 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.24380600 1 Tb Tb1 1 0.00000000 0.00000000 0.74380600 1 Sn Sn2 1 0.66666700 0.33333300 0.96968900 1 Sn Sn3 1 0.33333300 0.66666700 0.46968900 1 Au Au4 1 0.33333300 0.66666700 0.07080500 1 Au Au5 1 0.66666700 0.33333300 0.57080500 1 " 29504,mp-29504,False,0.06119798354166628,-0.5798986462500002,1997,"# generated using pymatgen data_ClF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73940100 _cell_length_b 6.56305600 _cell_length_c 7.33865805 _cell_angle_alpha 73.81786393 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ClF _chemical_formula_sum 'Cl4 F4' _cell_volume 172.96896682 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.48988200 0.84708700 0.29015300 1 Cl Cl1 1 0.98988200 0.15291300 0.20984700 1 Cl Cl2 1 0.51011800 0.15291300 0.70984700 1 Cl Cl3 1 0.01011800 0.84708700 0.79015300 1 F F4 1 0.21955600 0.63238600 0.34681600 1 F F5 1 0.71955600 0.36761400 0.15318400 1 F F6 1 0.78044400 0.36761400 0.65318400 1 F F7 1 0.28044400 0.63238600 0.84681600 1 " 3592,mp-3592,False,0.0,-0.6948058190892858,1997,"# generated using pymatgen data_KAuS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.60600099 _cell_length_b 10.60600099 _cell_length_c 10.60600099 _cell_angle_alpha 129.97678447 _cell_angle_beta 117.36350644 _cell_angle_gamma 84.13923397 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAuS5 _chemical_formula_sum 'K4 Au4 S20' _cell_volume 778.53572292 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.25000000 0.00000000 1 K K1 1 0.75000000 0.75000000 0.00000000 1 K K2 1 0.00000000 0.50000000 0.50000000 1 K K3 1 0.50000000 0.00000000 0.50000000 1 Au Au4 1 0.88686600 0.25000000 0.63686600 1 Au Au5 1 0.61313400 0.25000000 0.36313400 1 Au Au6 1 0.11313400 0.75000000 0.36313400 1 Au Au7 1 0.38686600 0.75000000 0.63686600 1 S S8 1 0.42329000 0.40205200 0.61102900 1 S S9 1 0.07671000 0.68773900 0.97876200 1 S S10 1 0.70897700 0.09794800 0.02123800 1 S S11 1 0.79102300 0.81226100 0.38897100 1 S S12 1 0.57671000 0.59794800 0.38897100 1 S S13 1 0.92329000 0.31226100 0.02123800 1 S S14 1 0.29102300 0.90205200 0.97876200 1 S S15 1 0.20897700 0.18773900 0.61102900 1 S S16 1 0.98738200 0.15686400 0.44533400 1 S S17 1 0.51261800 0.95795200 0.16948200 1 S S18 1 0.78847000 0.34313600 0.83051800 1 S S19 1 0.71153000 0.54204800 0.55466600 1 S S20 1 0.01261800 0.84313600 0.55466600 1 S S21 1 0.48738200 0.04204800 0.83051800 1 S S22 1 0.21153000 0.65686400 0.16948200 1 S S23 1 0.28847000 0.45795200 0.44533400 1 S S24 1 0.33716900 0.42717400 0.76434200 1 S S25 1 0.16283100 0.92717400 0.09000500 1 S S26 1 0.83716900 0.07282600 0.90999500 1 S S27 1 0.66283100 0.57282600 0.23565800 1 " 29502,mp-29502,False,0.0,-0.70450076125,1997,"# generated using pymatgen data_Al2Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.13512900 _cell_length_b 7.28180900 _cell_length_c 15.32495763 _cell_angle_alpha 89.94670823 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Te3 _chemical_formula_sum 'Al16 Te24' _cell_volume 1465.79325948 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.25056800 0.42009900 0.30767800 1 Al Al1 1 0.75056800 0.57990100 0.19232200 1 Al Al2 1 0.74943200 0.57990100 0.69232200 1 Al Al3 1 0.24943200 0.42009900 0.80767800 1 Al Al4 1 0.09374500 0.93099100 0.31783500 1 Al Al5 1 0.59374500 0.06900900 0.18216500 1 Al Al6 1 0.90625500 0.06900900 0.68216500 1 Al Al7 1 0.40625500 0.93099100 0.81783500 1 Al Al8 1 0.40998800 0.92108800 0.30278700 1 Al Al9 1 0.90998800 0.07891200 0.19721300 1 Al Al10 1 0.59001200 0.07891200 0.69721300 1 Al Al11 1 0.09001200 0.92108800 0.80278700 1 Al Al12 1 0.06741900 0.56916200 0.18883800 1 Al Al13 1 0.56741900 0.43083800 0.31116200 1 Al Al14 1 0.93258100 0.43083800 0.81116200 1 Al Al15 1 0.43258100 0.56916200 0.68883800 1 Te Te16 1 0.25773500 0.08954200 0.38895800 1 Te Te17 1 0.75773500 0.91045800 0.11104200 1 Te Te18 1 0.74226500 0.91045800 0.61104200 1 Te Te19 1 0.24226500 0.08954200 0.88895800 1 Te Te20 1 0.23670800 0.41860100 0.14018900 1 Te Te21 1 0.73670800 0.58139900 0.35981100 1 Te Te22 1 0.76329200 0.58139900 0.85981100 1 Te Te23 1 0.26329200 0.41860100 0.64018900 1 Te Te24 1 0.08416400 0.92399400 0.14221200 1 Te Te25 1 0.58416400 0.07600600 0.35778800 1 Te Te26 1 0.91583600 0.07600600 0.85778800 1 Te Te27 1 0.41583600 0.92399400 0.64221200 1 Te Te28 1 0.42403900 0.91688000 0.13507100 1 Te Te29 1 0.92403900 0.08312000 0.36492900 1 Te Te30 1 0.57596100 0.08312000 0.86492900 1 Te Te31 1 0.07596100 0.91688000 0.63507100 1 Te Te32 1 0.40658400 0.59212300 0.38628900 1 Te Te33 1 0.90658400 0.40787700 0.11371100 1 Te Te34 1 0.59341600 0.40787700 0.61371100 1 Te Te35 1 0.09341600 0.59212300 0.88628900 1 Te Te36 1 0.07725100 0.57566600 0.36447000 1 Te Te37 1 0.57725100 0.42433400 0.13553000 1 Te Te38 1 0.92274900 0.42433400 0.63553000 1 Te Te39 1 0.42274900 0.57566600 0.86447000 1 " 31414,mp-31414,False,0.0,-0.8178311683333336,1997,"# generated using pymatgen data_DySnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71144743 _cell_length_b 4.71144743 _cell_length_c 7.45786200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999201 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySnAu _chemical_formula_sum 'Dy2 Sn2 Au2' _cell_volume 143.36848933 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.24783000 1 Dy Dy1 1 0.00000000 0.00000000 0.74783000 1 Sn Sn2 1 0.66666700 0.33333300 0.97454800 1 Sn Sn3 1 0.33333300 0.66666700 0.47454800 1 Au Au4 1 0.33333300 0.66666700 0.07612200 1 Au Au5 1 0.66666700 0.33333300 0.57612200 1 " 1190985,mp-1190985,False,0.14219858479166714,-1.0161329579166676,1997,"# generated using pymatgen data_TcC5IO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86936561 _cell_length_b 6.86936561 _cell_length_c 11.02651900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.40760176 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcC5IO5 _chemical_formula_sum 'Tc2 C10 I2 O10' _cell_volume 484.42307809 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.35775400 0.64224600 0.25000000 1 Tc Tc1 1 0.64224600 0.35775400 0.75000000 1 C C2 1 0.18687500 0.81312500 0.25000000 1 C C3 1 0.81312500 0.18687500 0.75000000 1 C C4 1 0.18086600 0.44739300 0.37692000 1 C C5 1 0.44739300 0.18086600 0.62308000 1 C C6 1 0.18086600 0.44739300 0.12308000 1 C C7 1 0.44739300 0.18086600 0.87692000 1 C C8 1 0.81913400 0.55260700 0.62308000 1 C C9 1 0.55260700 0.81913400 0.37692000 1 C C10 1 0.81913400 0.55260700 0.87692000 1 C C11 1 0.55260700 0.81913400 0.12308000 1 I I12 1 0.60949300 0.39050700 0.25000000 1 I I13 1 0.39050700 0.60949300 0.75000000 1 O O14 1 0.08466500 0.91533500 0.25000000 1 O O15 1 0.91533500 0.08466500 0.75000000 1 O O16 1 0.07999800 0.33117200 0.44805400 1 O O17 1 0.33117200 0.07999800 0.55194600 1 O O18 1 0.07999800 0.33117200 0.05194600 1 O O19 1 0.33117200 0.07999800 0.94805400 1 O O20 1 0.92000200 0.66882800 0.55194600 1 O O21 1 0.66882800 0.92000200 0.44805400 1 O O22 1 0.92000200 0.66882800 0.94805400 1 O O23 1 0.66882800 0.92000200 0.05194600 1 " 567969,mp-567969,False,0.029375791071430513,-0.5833660330555546,1997,"# generated using pymatgen data_HoB2Rh2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80177531 _cell_length_b 5.80177531 _cell_length_c 5.80177531 _cell_angle_alpha 141.70274488 _cell_angle_beta 141.70274488 _cell_angle_gamma 55.27681767 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoB2Rh2C _chemical_formula_sum 'Ho1 B2 Rh2 C1' _cell_volume 74.46015232 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.64521200 0.64521200 0.00000000 1 B B2 1 0.35478800 0.35478800 0.00000000 1 Rh Rh3 1 0.25000000 0.75000000 0.50000000 1 Rh Rh4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 " 29501,mp-29501,False,0.0,-0.7085551007500005,1997,"# generated using pymatgen data_Rb3AsSe16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.10058541 _cell_length_b 12.10058541 _cell_length_c 12.10058541 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3AsSe16 _chemical_formula_sum 'Rb6 As2 Se32' _cell_volume 1252.86462341 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Rb Rb1 1 0.75000000 0.75000000 0.75000000 1 Rb Rb2 1 0.12500000 0.12500000 0.12500000 1 Rb Rb3 1 0.12500000 0.12500000 0.62500000 1 Rb Rb4 1 0.12500000 0.62500000 0.12500000 1 Rb Rb5 1 0.62500000 0.12500000 0.12500000 1 As As6 1 0.25000000 0.25000000 0.25000000 1 As As7 1 0.00000000 0.00000000 0.00000000 1 Se Se8 1 0.79847400 0.17606600 0.58814000 1 Se Se9 1 0.43732000 0.79847400 0.58814000 1 Se Se10 1 0.58814000 0.79847400 0.17606600 1 Se Se11 1 0.58814000 0.17606600 0.43732000 1 Se Se12 1 0.58814000 0.43732000 0.79847400 1 Se Se13 1 0.43732000 0.58814000 0.17606600 1 Se Se14 1 0.32999000 0.32999000 0.01003000 1 Se Se15 1 0.01003000 0.32999000 0.32999000 1 Se Se16 1 0.32999000 0.01003100 0.32999000 1 Se Se17 1 0.32999000 0.32999000 0.32999000 1 Se Se18 1 0.92001000 0.92001000 0.23996900 1 Se Se19 1 0.23996900 0.92001000 0.92001000 1 Se Se20 1 0.92001000 0.23996900 0.92001000 1 Se Se21 1 0.92001000 0.92001000 0.92001000 1 Se Se22 1 0.07393400 0.45152600 0.81268000 1 Se Se23 1 0.81268000 0.07393400 0.45152600 1 Se Se24 1 0.45152600 0.81268000 0.07393400 1 Se Se25 1 0.07393400 0.66186000 0.45152600 1 Se Se26 1 0.07393400 0.81268000 0.66186000 1 Se Se27 1 0.45152600 0.66186000 0.81268000 1 Se Se28 1 0.66186000 0.07393400 0.81268000 1 Se Se29 1 0.66186000 0.45152600 0.07393400 1 Se Se30 1 0.81268000 0.45152600 0.66186000 1 Se Se31 1 0.45152600 0.07393400 0.66186000 1 Se Se32 1 0.81268000 0.66186000 0.07393400 1 Se Se33 1 0.66186000 0.81268000 0.45152600 1 Se Se34 1 0.17606600 0.79847400 0.43732000 1 Se Se35 1 0.43732000 0.17606600 0.79847400 1 Se Se36 1 0.79847400 0.43732000 0.17606600 1 Se Se37 1 0.17606600 0.58814000 0.79847400 1 Se Se38 1 0.17606600 0.43732000 0.58814000 1 Se Se39 1 0.79847400 0.58814000 0.43732000 1 " 1101799,mp-1101799,False,0.2370250577777786,-0.0032967477777778123,1997,"# generated using pymatgen data_Rb2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49043000 _cell_length_b 8.42026000 _cell_length_c 10.61028400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2P _chemical_formula_sum 'Rb8 P4' _cell_volume 490.52242803 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.83956900 0.92756700 1 Rb Rb1 1 0.25000000 0.33956900 0.57243300 1 Rb Rb2 1 0.75000000 0.16043100 0.07243300 1 Rb Rb3 1 0.75000000 0.66043100 0.42756700 1 Rb Rb4 1 0.25000000 0.98125700 0.32620400 1 Rb Rb5 1 0.25000000 0.48125700 0.17379600 1 Rb Rb6 1 0.75000000 0.01874300 0.67379600 1 Rb Rb7 1 0.75000000 0.51874300 0.82620400 1 P P8 1 0.25000000 0.24821300 0.88485200 1 P P9 1 0.25000000 0.74821300 0.61514800 1 P P10 1 0.75000000 0.75178700 0.11514800 1 P P11 1 0.75000000 0.25178700 0.38485200 1 " 29506,mp-29506,False,0.0,-1.6774609419827584,1997,"# generated using pymatgen data_CsBiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42141372 _cell_length_b 6.42141372 _cell_length_c 6.09595929 _cell_angle_alpha 68.77118438 _cell_angle_beta 68.77118438 _cell_angle_gamma 97.35696954 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBiO2 _chemical_formula_sum 'Cs2 Bi2 O4' _cell_volume 208.46589695 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.35896300 0.64103700 0.75000000 1 Cs Cs1 1 0.64103700 0.35896300 0.25000000 1 Bi Bi2 1 0.08221100 0.91778900 0.25000000 1 Bi Bi3 1 0.91778900 0.08221100 0.75000000 1 O O4 1 0.76762200 0.87785100 0.20948300 1 O O5 1 0.12214900 0.23237800 0.29051700 1 O O6 1 0.87785100 0.76762200 0.70948300 1 O O7 1 0.23237800 0.12214900 0.79051700 1 " 18138,mp-18138,False,0.0,-1.0846145189821423,1997,"# generated using pymatgen data_K2WSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28623800 _cell_length_b 10.01377600 _cell_length_c 12.88112000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2WSe4 _chemical_formula_sum 'K8 W4 Se16' _cell_volume 939.84200545 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.04860200 0.15534100 1 K K1 1 0.25000000 0.95139800 0.84465900 1 K K2 1 0.75000000 0.54860200 0.34465900 1 K K3 1 0.25000000 0.45139800 0.65534100 1 K K4 1 0.75000000 0.34726600 0.88671300 1 K K5 1 0.25000000 0.65273400 0.11328700 1 K K6 1 0.75000000 0.84726600 0.61328700 1 K K7 1 0.25000000 0.15273400 0.38671300 1 W W8 1 0.75000000 0.75267500 0.93313000 1 W W9 1 0.25000000 0.74732500 0.43313000 1 W W10 1 0.75000000 0.25267500 0.56687000 1 W W11 1 0.25000000 0.24732500 0.06687000 1 Se Se12 1 0.25000000 0.27797700 0.88652400 1 Se Se13 1 0.25000000 0.77797700 0.61347600 1 Se Se14 1 0.75000000 0.22202300 0.38652400 1 Se Se15 1 0.75000000 0.48066100 0.61121600 1 Se Se16 1 0.75000000 0.98066100 0.88878400 1 Se Se17 1 0.25000000 0.01933900 0.11121600 1 Se Se18 1 0.49197400 0.14878600 0.63721400 1 Se Se19 1 0.25000000 0.51933900 0.38878400 1 Se Se20 1 0.00802600 0.64878600 0.86278600 1 Se Se21 1 0.50802600 0.35121400 0.13721400 1 Se Se22 1 0.00802600 0.14878600 0.63721400 1 Se Se23 1 0.99197400 0.85121400 0.36278600 1 Se Se24 1 0.99197400 0.35121400 0.13721400 1 Se Se25 1 0.49197400 0.64878600 0.86278600 1 Se Se26 1 0.50802600 0.85121400 0.36278600 1 Se Se27 1 0.75000000 0.72202300 0.11347600 1 " 29498,mp-29498,False,0.0,-0.8488997461111106,1997,"# generated using pymatgen data_WBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.04693903 _cell_length_b 10.04693903 _cell_length_c 12.12242600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.82210469 _symmetry_Int_Tables_number 1 _chemical_formula_structural WBr2 _chemical_formula_sum 'W12 Br24' _cell_volume 1177.28904219 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.06975200 0.06975200 0.86191200 1 W W1 1 0.43024800 0.43024800 0.36191200 1 W W2 1 0.56975200 0.56975200 0.63808800 1 W W3 1 0.93024800 0.93024800 0.13808800 1 W W4 1 0.86184700 0.86184700 0.93034000 1 W W5 1 0.63815300 0.63815300 0.43034000 1 W W6 1 0.36184700 0.36184700 0.56966000 1 W W7 1 0.13815300 0.13815300 0.06966000 1 W W8 1 0.38266500 0.61733500 0.50000000 1 W W9 1 0.11733500 0.88266500 0.00000000 1 W W10 1 0.61733500 0.38266500 0.50000000 1 W W11 1 0.88266500 0.11733500 0.00000000 1 Br Br12 1 0.65589000 0.65589000 0.84415700 1 Br Br13 1 0.84411000 0.84411000 0.34415700 1 Br Br14 1 0.15589000 0.15589000 0.65584300 1 Br Br15 1 0.34411000 0.34411000 0.15584300 1 Br Br16 1 0.22170000 0.77830000 0.50000000 1 Br Br17 1 0.27830000 0.72170000 0.00000000 1 Br Br18 1 0.77830000 0.22170000 0.50000000 1 Br Br19 1 0.72170000 0.27830000 0.00000000 1 Br Br20 1 0.32466800 0.09193400 0.93091100 1 Br Br21 1 0.17533200 0.40806600 0.43091100 1 Br Br22 1 0.59193400 0.82466800 0.56908900 1 Br Br23 1 0.90806600 0.67533200 0.06908900 1 Br Br24 1 0.95276000 0.18545700 0.20817800 1 Br Br25 1 0.54724000 0.31454300 0.70817800 1 Br Br26 1 0.68545700 0.45276000 0.29182200 1 Br Br27 1 0.81454300 0.04724000 0.79182200 1 Br Br28 1 0.04724000 0.81454300 0.79182200 1 Br Br29 1 0.45276000 0.68545700 0.29182200 1 Br Br30 1 0.31454300 0.54724000 0.70817800 1 Br Br31 1 0.18545700 0.95276000 0.20817800 1 Br Br32 1 0.09193400 0.32466800 0.93091100 1 Br Br33 1 0.40806600 0.17533200 0.43091100 1 Br Br34 1 0.82466800 0.59193400 0.56908900 1 Br Br35 1 0.67533200 0.90806600 0.06908900 1 " 21616,mp-21616,False,0.0,-2.307138020645616,1997,"# generated using pymatgen data_Mn4Be3Ge3SO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.55732900 _cell_length_b 8.55732900 _cell_length_c 8.55732900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4Be3Ge3SO12 _chemical_formula_sum 'Mn8 Be6 Ge6 S2 O24' _cell_volume 626.63505783 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.83230100 0.16769900 0.83230100 1 Mn Mn1 1 0.83230100 0.83230100 0.16769900 1 Mn Mn2 1 0.16769900 0.83230100 0.83230100 1 Mn Mn3 1 0.33230100 0.33230100 0.66769900 1 Mn Mn4 1 0.33230100 0.66769900 0.33230100 1 Mn Mn5 1 0.16769900 0.16769900 0.16769900 1 Mn Mn6 1 0.66769900 0.66769900 0.66769900 1 Mn Mn7 1 0.66769900 0.33230100 0.33230100 1 Be Be8 1 0.25000000 0.50000000 0.00000000 1 Be Be9 1 0.50000000 0.00000000 0.75000000 1 Be Be10 1 0.50000000 0.00000000 0.25000000 1 Be Be11 1 0.00000000 0.25000000 0.50000000 1 Be Be12 1 0.00000000 0.75000000 0.50000000 1 Be Be13 1 0.75000000 0.50000000 0.00000000 1 Ge Ge14 1 0.50000000 0.25000000 0.00000000 1 Ge Ge15 1 0.00000000 0.50000000 0.25000000 1 Ge Ge16 1 0.00000000 0.50000000 0.75000000 1 Ge Ge17 1 0.25000000 0.00000000 0.50000000 1 Ge Ge18 1 0.50000000 0.75000000 0.00000000 1 Ge Ge19 1 0.75000000 0.00000000 0.50000000 1 S S20 1 0.50000000 0.50000000 0.50000000 1 S S21 1 0.00000000 0.00000000 0.00000000 1 O O22 1 0.63456800 0.90902900 0.64589800 1 O O23 1 0.63456800 0.09097100 0.35410200 1 O O24 1 0.90902900 0.64589800 0.63456800 1 O O25 1 0.09097100 0.64589800 0.36543200 1 O O26 1 0.64589800 0.63456800 0.90902900 1 O O27 1 0.35410200 0.36543200 0.90902900 1 O O28 1 0.86543200 0.85410200 0.40902900 1 O O29 1 0.86543200 0.14589800 0.59097100 1 O O30 1 0.13456800 0.85410200 0.59097100 1 O O31 1 0.14589800 0.59097100 0.86543200 1 O O32 1 0.59097100 0.13456800 0.85410200 1 O O33 1 0.59097100 0.86543200 0.14589800 1 O O34 1 0.85410200 0.40902900 0.86543200 1 O O35 1 0.40902900 0.86543200 0.85410200 1 O O36 1 0.13456800 0.14589800 0.40902900 1 O O37 1 0.36543200 0.90902900 0.35410200 1 O O38 1 0.36543200 0.09097100 0.64589800 1 O O39 1 0.09097100 0.35410200 0.63456800 1 O O40 1 0.90902900 0.35410200 0.36543200 1 O O41 1 0.64589800 0.36543200 0.09097100 1 O O42 1 0.35410200 0.63456800 0.09097100 1 O O43 1 0.40902900 0.13456800 0.14589800 1 O O44 1 0.14589800 0.40902900 0.13456800 1 O O45 1 0.85410200 0.59097100 0.13456800 1 " 11038,mp-11038,False,0.009730891999996771,-0.30235227222222405,1997,"# generated using pymatgen data_Zr6Al2Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97249681 _cell_length_b 7.97249681 _cell_length_c 3.31535600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000670 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Al2Fe _chemical_formula_sum 'Zr6 Al2 Fe1' _cell_volume 182.49437374 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.60097600 0.00000000 0.00000000 1 Zr Zr1 1 0.39902400 0.39902400 0.00000000 1 Zr Zr2 1 0.00000000 0.60097600 0.00000000 1 Zr Zr3 1 0.00000000 0.24959700 0.50000000 1 Zr Zr4 1 0.75040300 0.75040300 0.50000000 1 Zr Zr5 1 0.24959700 0.00000000 0.50000000 1 Al Al6 1 0.33333300 0.66666700 0.50000000 1 Al Al7 1 0.66666700 0.33333300 0.50000000 1 Fe Fe8 1 0.00000000 0.00000000 0.00000000 1 " 29496,mp-29496,False,0.07670615583333262,-0.5885615588541668,1997,"# generated using pymatgen data_Pd(SeBr3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04184200 _cell_length_b 7.39545203 _cell_length_c 9.36814974 _cell_angle_alpha 106.46815576 _cell_angle_beta 95.80891685 _cell_angle_gamma 91.76030033 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd(SeBr3)2 _chemical_formula_sum 'Pd1 Se2 Br6' _cell_volume 332.61102987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.50000000 0.50000000 1 Se Se1 1 0.68753200 0.28548900 0.30484200 1 Se Se2 1 0.31246800 0.71451100 0.69515800 1 Br Br3 1 0.30864200 0.62161700 0.35498800 1 Br Br4 1 0.69135800 0.37838300 0.64501200 1 Br Br5 1 0.74671600 0.32601000 0.06819800 1 Br Br6 1 0.08257700 0.99694200 0.71270500 1 Br Br7 1 0.91742300 0.00305800 0.28729500 1 Br Br8 1 0.25328400 0.67399000 0.93180200 1 " 29520,mp-29520,False,0.0,-0.6960097047222223,1997,"# generated using pymatgen data_LiAuI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46989300 _cell_length_b 7.21159800 _cell_length_c 15.08427046 _cell_angle_alpha 63.44013322 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAuI4 _chemical_formula_sum 'Li2 Au2 I8' _cell_volume 434.92821973 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 Li Li1 1 0.00000000 0.50000000 0.50000000 1 Au Au2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.00000000 0.50000000 1 I I4 1 0.50732700 0.20221700 0.61197200 1 I I5 1 0.00732700 0.79778300 0.88802800 1 I I6 1 0.49267300 0.79778300 0.38802800 1 I I7 1 0.99267300 0.20221700 0.11197200 1 I I8 1 0.17156000 0.69276400 0.63814500 1 I I9 1 0.67156000 0.30723600 0.86185500 1 I I10 1 0.82844000 0.30723600 0.36185500 1 I I11 1 0.32844000 0.69276400 0.13814500 1 " 569724,mp-569724,False,0.0,-0.5687740105555553,1997,"# generated using pymatgen data_ErAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72586376 _cell_length_b 4.72586376 _cell_length_c 7.35693900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999662 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAgSn _chemical_formula_sum 'Er2 Ag2 Sn2' _cell_volume 142.29518220 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.24789600 1 Er Er1 1 0.00000000 0.00000000 0.74789600 1 Ag Ag2 1 0.33333300 0.66666700 0.05911100 1 Ag Ag3 1 0.66666700 0.33333300 0.55911100 1 Sn Sn4 1 0.33333300 0.66666700 0.46599300 1 Sn Sn5 1 0.66666700 0.33333300 0.96599300 1 " 600428,mp-600428,False,0.07212195174137737,0.07212195174137861,1997,"# generated using pymatgen data_Mn3Sn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41455200 _cell_length_b 7.47931700 _cell_length_c 8.44546200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Sn2 _chemical_formula_sum 'Mn12 Sn8' _cell_volume 342.01714837 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50753100 0.26844100 0.12843600 1 Mn Mn1 1 0.75000000 0.59307200 0.11875600 1 Mn Mn2 1 0.25000000 0.90692800 0.61875600 1 Mn Mn3 1 0.25000000 0.40692800 0.88124400 1 Mn Mn4 1 0.99246900 0.76844100 0.37156400 1 Mn Mn5 1 0.49246900 0.23155900 0.62843600 1 Mn Mn6 1 0.50753100 0.76844100 0.37156400 1 Mn Mn7 1 0.00753100 0.73155900 0.87156400 1 Mn Mn8 1 0.75000000 0.09307200 0.38124400 1 Mn Mn9 1 0.00753100 0.23155900 0.62843600 1 Mn Mn10 1 0.99246900 0.26844100 0.12843600 1 Mn Mn11 1 0.49246900 0.73155900 0.87156400 1 Sn Sn12 1 0.25000000 0.10060400 0.35663700 1 Sn Sn13 1 0.25000000 0.60060400 0.14336300 1 Sn Sn14 1 0.75000000 0.39939600 0.85663700 1 Sn Sn15 1 0.75000000 0.94233200 0.09405500 1 Sn Sn16 1 0.75000000 0.44233200 0.40594500 1 Sn Sn17 1 0.75000000 0.89939600 0.64336300 1 Sn Sn18 1 0.25000000 0.55766800 0.59405500 1 Sn Sn19 1 0.25000000 0.05766800 0.90594500 1 " 29519,mp-29519,False,0.0,-0.8054427063333337,1997,"# generated using pymatgen data_KAuI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15487700 _cell_length_b 10.34637400 _cell_length_c 14.25586696 _cell_angle_alpha 78.37646924 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAuI4 _chemical_formula_sum 'K4 Au4 I16' _cell_volume 1033.67766484 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.06363900 0.20229000 0.31665800 1 K K1 1 0.56363900 0.79771000 0.18334200 1 K K2 1 0.93636100 0.79771000 0.68334200 1 K K3 1 0.43636100 0.20229000 0.81665800 1 Au Au4 1 0.50000000 0.50000000 0.50000000 1 Au Au5 1 0.00000000 0.50000000 0.00000000 1 Au Au6 1 0.50000000 0.00000000 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 I I8 1 0.93439600 0.08744700 0.81234000 1 I I9 1 0.43439600 0.91255300 0.68766000 1 I I10 1 0.06560400 0.91255300 0.18766000 1 I I11 1 0.56560400 0.08744700 0.31234000 1 I I12 1 0.29377200 0.85821500 0.95887100 1 I I13 1 0.79377200 0.14178500 0.54112900 1 I I14 1 0.70622800 0.14178500 0.04112900 1 I I15 1 0.20622800 0.85821500 0.45887100 1 I I16 1 0.15359600 0.50088400 0.82875800 1 I I17 1 0.65359600 0.49911600 0.67124200 1 I I18 1 0.84640400 0.49911600 0.17124200 1 I I19 1 0.34640400 0.50088400 0.32875800 1 I I20 1 0.72287500 0.65542800 0.91599600 1 I I21 1 0.22287500 0.34457200 0.58400400 1 I I22 1 0.27712500 0.34457200 0.08400400 1 I I23 1 0.77712500 0.65542800 0.41599600 1 " 552089,mp-552089,False,0.01018412299999838,-1.8406249078333339,1997,"# generated using pymatgen data_Sr2Cu3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.99031638 _cell_length_b 9.99031638 _cell_length_c 3.51031600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 157.22588654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu3O5 _chemical_formula_sum 'Sr2 Cu3 O5' _cell_volume 135.62095439 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.39902000 0.60098000 0.50000000 1 Sr Sr1 1 0.60098000 0.39902000 0.50000000 1 Cu Cu2 1 0.80095100 0.19904900 0.00000000 1 Cu Cu3 1 0.19904900 0.80095100 0.00000000 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 O O5 1 0.29688400 0.70311600 0.00000000 1 O O6 1 0.70311600 0.29688400 0.00000000 1 O O7 1 0.10163000 0.89837000 0.00000000 1 O O8 1 0.89837000 0.10163000 0.00000000 1 O O9 1 0.50000000 0.50000000 0.00000000 1 " 29515,mp-29515,False,0.0,-1.8493529943055556,1997,"# generated using pymatgen data_PH2F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08984960 _cell_length_b 5.08984960 _cell_length_c 6.27863800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.56944779 _symmetry_Int_Tables_number 1 _chemical_formula_structural PH2F3 _chemical_formula_sum 'P2 H4 F6' _cell_volume 155.07026173 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.31181900 0.68818100 0.75051300 1 P P1 1 0.68818100 0.31181900 0.25051300 1 H H2 1 0.59426100 0.82167500 0.73293500 1 H H3 1 0.40573900 0.17832500 0.23293500 1 H H4 1 0.17832500 0.40573900 0.73293500 1 H H5 1 0.82167500 0.59426100 0.23293500 1 F F6 1 0.35081200 0.64918800 0.01103600 1 F F7 1 0.27483000 0.72517000 0.49079900 1 F F8 1 0.87729200 0.12270800 0.29878200 1 F F9 1 0.12270800 0.87729200 0.79878200 1 F F10 1 0.72517000 0.27483000 0.99079900 1 F F11 1 0.64918800 0.35081200 0.51103600 1 " 18125,mp-18125,False,0.0,-1.3853788765151516,1997,"# generated using pymatgen data_Ag(AuF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.38463800 _cell_length_b 5.54118700 _cell_length_c 7.65634220 _cell_angle_alpha 47.65775521 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag(AuF4)2 _chemical_formula_sum 'Ag2 Au4 F16' _cell_volume 356.99895509 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.50000000 1 Ag Ag1 1 0.00000000 0.50000000 0.00000000 1 Au Au2 1 0.68021800 0.25568100 0.01322100 1 Au Au3 1 0.18021800 0.74431900 0.48677900 1 Au Au4 1 0.81978200 0.25568100 0.51322100 1 Au Au5 1 0.31978200 0.74431900 0.98677900 1 F F6 1 0.22522500 0.44201500 0.27018700 1 F F7 1 0.72522500 0.55798500 0.22981300 1 F F8 1 0.77477500 0.55798500 0.72981300 1 F F9 1 0.27477500 0.44201500 0.77018700 1 F F10 1 0.17391800 0.89064000 0.80533400 1 F F11 1 0.67391800 0.10936000 0.69466600 1 F F12 1 0.08680200 0.03503500 0.18951500 1 F F13 1 0.58680200 0.96496500 0.31048500 1 F F14 1 0.91319800 0.96496500 0.81048500 1 F F15 1 0.41319800 0.03503500 0.68951500 1 F F16 1 0.03174400 0.59544200 0.67004900 1 F F17 1 0.53174400 0.40455800 0.82995100 1 F F18 1 0.96825600 0.40455800 0.32995100 1 F F19 1 0.46825600 0.59544200 0.17004900 1 F F20 1 0.32608200 0.89064000 0.30533400 1 F F21 1 0.82608200 0.10936000 0.19466600 1 " 31422,mp-31422,False,0.0,-0.6038374272222224,1997,"# generated using pymatgen data_TbAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75200967 _cell_length_b 4.75200967 _cell_length_c 7.44061000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999543 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAgSn _chemical_formula_sum 'Tb2 Ag2 Sn2' _cell_volume 145.51032980 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.72662300 1 Tb Tb1 1 0.00000000 0.00000000 0.22662300 1 Ag Ag2 1 0.66666700 0.33333300 0.53852300 1 Ag Ag3 1 0.33333300 0.66666700 0.03852300 1 Sn Sn4 1 0.33333300 0.66666700 0.44685400 1 Sn Sn5 1 0.66666700 0.33333300 0.94685400 1 " 600604,mp-600604,False,0.2789701168750005,-0.4153040566666668,1997,"# generated using pymatgen data_CuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81268200 _cell_length_b 5.69945123 _cell_length_c 5.68513532 _cell_angle_alpha 86.66801922 _cell_angle_beta 46.74235538 _cell_angle_gamma 46.58962540 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuO2 _chemical_formula_sum 'Cu1 O2' _cell_volume 83.76318655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.50000000 1 O O1 1 0.10598800 0.89401200 0.10598800 1 O O2 1 0.89401200 0.10598800 0.89401200 1 " 29514,mp-29514,False,0.0,-2.400424685555556,1997,"# generated using pymatgen data_PHF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20117800 _cell_length_b 4.70198300 _cell_length_c 9.98174369 _cell_angle_alpha 62.45545790 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PHF4 _chemical_formula_sum 'P4 H4 F16' _cell_volume 341.28461273 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.28285100 0.68182800 0.32692600 1 P P1 1 0.78285100 0.31817200 0.17307400 1 P P2 1 0.71714900 0.31817200 0.67307400 1 P P3 1 0.21714900 0.68182800 0.82692600 1 H H4 1 0.38348900 0.83600100 0.38601800 1 H H5 1 0.88349000 0.16399900 0.11398200 1 H H6 1 0.61651100 0.16399900 0.61398200 1 H H7 1 0.11651100 0.83600100 0.88601800 1 F F8 1 0.34418400 0.98340200 0.76910300 1 F F9 1 0.84418400 0.01659800 0.73089700 1 F F10 1 0.65581600 0.01659800 0.23089700 1 F F11 1 0.15581600 0.98340200 0.26910300 1 F F12 1 0.08709500 0.38444500 0.88469300 1 F F13 1 0.58709500 0.61555500 0.61530700 1 F F14 1 0.91290500 0.61555500 0.11530700 1 F F15 1 0.41290500 0.38444500 0.38469300 1 F F16 1 0.20118600 0.72990300 0.66119500 1 F F17 1 0.70118600 0.27009700 0.83880500 1 F F18 1 0.79881400 0.27009700 0.33880500 1 F F19 1 0.29881400 0.72990300 0.16119500 1 F F20 1 0.35538800 0.44558200 0.92212400 1 F F21 1 0.85538800 0.55441800 0.57787600 1 F F22 1 0.64461200 0.55441800 0.07787600 1 F F23 1 0.14461200 0.44558200 0.42212400 1 " 31421,mp-31421,False,0.0,-0.6213684755555556,1997,"# generated using pymatgen data_PrAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84045835 _cell_length_b 4.84045835 _cell_length_c 7.73562900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000481 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAgSn _chemical_formula_sum 'Pr2 Ag2 Sn2' _cell_volume 156.96369691 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.75090700 1 Pr Pr1 1 0.00000000 0.00000000 0.25090700 1 Ag Ag2 1 0.66666700 0.33333300 0.55236600 1 Ag Ag3 1 0.33333300 0.66666700 0.05236600 1 Sn Sn4 1 0.33333300 0.66666700 0.47172700 1 Sn Sn5 1 0.66666700 0.33333300 0.97172700 1 " 569743,mp-569743,False,0.0,-0.26730328303776624,1997,"# generated using pymatgen data_Ti4MnBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.86181878 _cell_length_b 7.86181878 _cell_length_c 7.86181878 _cell_angle_alpha 95.74430724 _cell_angle_beta 95.74430724 _cell_angle_gamma 143.11306909 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4MnBi2 _chemical_formula_sum 'Ti8 Mn2 Bi4' _cell_volume 276.68917053 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.69229000 0.58037700 0.27266700 1 Ti Ti1 1 0.30771000 0.41962300 0.72733300 1 Ti Ti2 1 0.58037700 0.30771000 0.88808700 1 Ti Ti3 1 0.08037700 0.19229000 0.27266700 1 Ti Ti4 1 0.80771000 0.08037700 0.88808700 1 Ti Ti5 1 0.41962300 0.69229000 0.11191300 1 Ti Ti6 1 0.91962300 0.80771000 0.72733300 1 Ti Ti7 1 0.19229000 0.91962300 0.11191300 1 Mn Mn8 1 0.25000000 0.25000000 0.00000000 1 Mn Mn9 1 0.75000000 0.75000000 0.00000000 1 Bi Bi10 1 0.13860000 0.63860000 0.77720100 1 Bi Bi11 1 0.36140000 0.13860000 0.50000000 1 Bi Bi12 1 0.86140000 0.36140000 0.22279900 1 Bi Bi13 1 0.63860000 0.86140000 0.50000000 1 " 1203999,mp-1203999,False,0.02877445359375308,-2.13490579171875,1997,"# generated using pymatgen data_Sb2XeF13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08093300 _cell_length_b 8.85103873 _cell_length_c 9.25581252 _cell_angle_alpha 104.94671596 _cell_angle_beta 104.38298789 _cell_angle_gamma 105.47101389 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2XeF13 _chemical_formula_sum 'Sb4 Xe2 F26' _cell_volume 579.57343883 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.67718500 0.45327800 0.28913700 1 Sb Sb1 1 0.32281500 0.54672200 0.71086300 1 Sb Sb2 1 0.82939000 0.03799400 0.21559600 1 Sb Sb3 1 0.17061000 0.96200600 0.78440400 1 Xe Xe4 1 0.24461600 0.75520200 0.24967800 1 Xe Xe5 1 0.75538400 0.24479800 0.75032200 1 F F6 1 0.14988700 0.50164300 0.16059000 1 F F7 1 0.85011300 0.49835700 0.83941000 1 F F8 1 0.34130300 0.00881700 0.33917400 1 F F9 1 0.65869700 0.99118300 0.66082600 1 F F10 1 0.92977100 0.59205800 0.38328000 1 F F11 1 0.07022900 0.40794200 0.61672000 1 F F12 1 0.44014900 0.28786500 0.19033900 1 F F13 1 0.55985100 0.71213500 0.80966100 1 F F14 1 0.67744500 0.43482500 0.48988600 1 F F15 1 0.32255500 0.56517500 0.51011400 1 F F16 1 0.69579900 0.43950000 0.08494100 1 F F17 1 0.30420100 0.56050000 0.91505900 1 F F18 1 0.59432400 0.63688600 0.31300300 1 F F19 1 0.40567600 0.36311400 0.68699700 1 F F20 1 0.78170800 0.26040600 0.26804200 1 F F21 1 0.21829200 0.73959400 0.73195800 1 F F22 1 0.87335700 0.83221300 0.16727700 1 F F23 1 0.12664300 0.16778700 0.83272300 1 F F24 1 0.81762900 0.04522800 0.42041500 1 F F25 1 0.18237100 0.95477200 0.57958500 1 F F26 1 0.83212500 0.06843300 0.01970900 1 F F27 1 0.16787500 0.93156700 0.98029100 1 F F28 1 0.57035300 0.93081500 0.13014300 1 F F29 1 0.42964700 0.06918500 0.86985700 1 F F30 1 0.08378000 0.16613000 0.31012900 1 F F31 1 0.91622000 0.83387000 0.68987100 1 " 560907,mp-560907,False,0.0,-1.0345473706770838,1997,"# generated using pymatgen data_MoSeS2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.15007988 _cell_length_b 10.15007988 _cell_length_c 14.22456086 _cell_angle_alpha 66.68835748 _cell_angle_beta 66.68835748 _cell_angle_gamma 57.67814830 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoSeS2Cl5 _chemical_formula_sum 'Mo4 Se4 S8 Cl20' _cell_volume 1104.83385455 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.61189500 0.23964800 0.23765600 1 Mo Mo1 1 0.38810500 0.76035200 0.76234400 1 Mo Mo2 1 0.23964800 0.61189500 0.73765600 1 Mo Mo3 1 0.76035200 0.38810500 0.26234400 1 Se Se4 1 0.22805800 0.07504700 0.76243300 1 Se Se5 1 0.77194200 0.92495300 0.23756700 1 Se Se6 1 0.07504700 0.22805800 0.26243300 1 Se Se7 1 0.92495300 0.77194200 0.73756700 1 S S8 1 0.86095800 0.25121200 0.12294300 1 S S9 1 0.25121200 0.86095800 0.62294300 1 S S10 1 0.13904200 0.74878800 0.87705700 1 S S11 1 0.33859500 0.53879600 0.89100300 1 S S12 1 0.46120400 0.66140500 0.60899700 1 S S13 1 0.74878800 0.13904200 0.37705700 1 S S14 1 0.66140500 0.46120400 0.10899700 1 S S15 1 0.53879600 0.33859500 0.39100300 1 Cl Cl16 1 0.43812800 0.34233000 0.72517300 1 Cl Cl17 1 0.22829500 0.14437300 0.11332800 1 Cl Cl18 1 0.97907700 0.13208300 0.86519100 1 Cl Cl19 1 0.06523300 0.47912700 0.84947600 1 Cl Cl20 1 0.16021400 0.62036400 0.59069400 1 Cl Cl21 1 0.47912700 0.06523300 0.34947600 1 Cl Cl22 1 0.02092300 0.86791700 0.13480900 1 Cl Cl23 1 0.56187200 0.65767000 0.27482700 1 Cl Cl24 1 0.34233000 0.43812800 0.22517300 1 Cl Cl25 1 0.85562700 0.77170500 0.38667200 1 Cl Cl26 1 0.14437300 0.22829500 0.61332800 1 Cl Cl27 1 0.52087300 0.93476700 0.65052400 1 Cl Cl28 1 0.77170500 0.85562700 0.88667200 1 Cl Cl29 1 0.37963600 0.83978600 0.90930600 1 Cl Cl30 1 0.83978600 0.37963600 0.40930600 1 Cl Cl31 1 0.93476700 0.52087300 0.15052400 1 Cl Cl32 1 0.62036400 0.16021400 0.09069400 1 Cl Cl33 1 0.86791700 0.02092300 0.63480900 1 Cl Cl34 1 0.13208300 0.97907700 0.36519100 1 Cl Cl35 1 0.65767000 0.56187200 0.77482700 1 " 1197775,mp-1197775,False,0.02746006319049421,-1.7255120630788174,1997,"# generated using pymatgen data_Na3P3H5N3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.95502594 _cell_length_b 7.95502594 _cell_length_c 7.70600357 _cell_angle_alpha 81.01241973 _cell_angle_beta 81.01241973 _cell_angle_gamma 101.99076954 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3P3H5N3O7 _chemical_formula_sum 'Na6 P6 H10 N6 O14' _cell_volume 462.08678121 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25140200 0.50324100 0.38796700 1 Na Na1 1 0.49675900 0.74859800 0.61203300 1 Na Na2 1 0.22858900 0.77141100 0.00000000 1 Na Na3 1 0.53183300 0.46816700 0.00000000 1 Na Na4 1 0.30546800 0.13766900 0.57227600 1 Na Na5 1 0.86233100 0.69453200 0.42772400 1 P P6 1 0.15854400 0.39090600 0.84543400 1 P P7 1 0.60909400 0.84145600 0.15456600 1 P P8 1 0.90130900 0.39130600 0.17310800 1 P P9 1 0.60869400 0.09869100 0.82689200 1 P P10 1 0.13737200 0.14457000 0.19543100 1 P P11 1 0.85543000 0.86262800 0.80456900 1 H H12 1 0.20424000 0.84204100 0.39425000 1 H H13 1 0.15795900 0.79576000 0.60575000 1 H H14 1 0.59780100 0.42832700 0.39382200 1 H H15 1 0.57167300 0.40219900 0.60617800 1 H H16 1 0.86821600 0.40057800 0.87872100 1 H H17 1 0.59942200 0.13178400 0.12127900 1 H H18 1 0.83996600 0.09542800 0.29918100 1 H H19 1 0.90457200 0.16003400 0.70081900 1 H H20 1 0.14512300 0.10158900 0.91228700 1 H H21 1 0.89841100 0.85487700 0.08771300 1 N N22 1 0.96796000 0.42501600 0.94760900 1 N N23 1 0.57498400 0.03204000 0.05239100 1 N N24 1 0.94662900 0.20019700 0.25910200 1 N N25 1 0.79980300 0.05337100 0.74089800 1 N N26 1 0.18966100 0.20675100 0.96927100 1 N N27 1 0.79324900 0.81033900 0.03072900 1 O O28 1 0.30387500 0.54460300 0.85364700 1 O O29 1 0.45539700 0.69612500 0.14635300 1 O O30 1 0.13443300 0.34228000 0.66763400 1 O O31 1 0.65772000 0.86556700 0.33236600 1 O O32 1 0.01170200 0.53730800 0.24089800 1 O O33 1 0.46269200 0.98829800 0.75910200 1 O O34 1 0.70335000 0.36374000 0.20972500 1 O O35 1 0.63626000 0.29665000 0.79027500 1 O O36 1 0.27817500 0.24495800 0.27613700 1 O O37 1 0.75504200 0.72182500 0.72386300 1 O O38 1 0.09920700 0.94422200 0.23322400 1 O O39 1 0.05577800 0.90079300 0.76677600 1 O O40 1 0.22976500 0.77023500 0.50000000 1 O O41 1 0.53610900 0.46389100 0.50000000 1 " 31457,mp-31457,False,0.0,-0.6308547316666674,1997,"# generated using pymatgen data_ZrSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49324074 _cell_length_b 4.49324074 _cell_length_c 4.49324074 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSbRu _chemical_formula_sum 'Zr1 Sb1 Ru1' _cell_volume 64.14518579 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 " 29500,mp-29500,False,0.002863855434783069,-2.4694748256521737,1997,"# generated using pymatgen data_Ge7F16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.99754985 _cell_length_b 9.99754985 _cell_length_c 10.43556338 _cell_angle_alpha 89.39921399 _cell_angle_beta 89.39921399 _cell_angle_gamma 45.66262973 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge7F16 _chemical_formula_sum 'Ge14 F32' _cell_volume 745.97616725 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.92805200 0.76769300 0.02751700 1 Ge Ge1 1 0.76769300 0.92805200 0.52751700 1 Ge Ge2 1 0.73580700 0.39292000 0.59010600 1 Ge Ge3 1 0.39292000 0.73580700 0.09010600 1 Ge Ge4 1 0.26564700 0.56487800 0.40739300 1 Ge Ge5 1 0.56487800 0.26564700 0.90739300 1 Ge Ge6 1 0.33286000 0.23115200 0.19207000 1 Ge Ge7 1 0.23115200 0.33286000 0.69207000 1 Ge Ge8 1 0.23295500 0.03562100 0.45734200 1 Ge Ge9 1 0.03562100 0.23295500 0.95734200 1 Ge Ge10 1 0.76320700 0.64088000 0.30383300 1 Ge Ge11 1 0.64088000 0.76320700 0.80383300 1 Ge Ge12 1 0.17733800 0.82440300 0.75181900 1 Ge Ge13 1 0.82440300 0.17733800 0.25181900 1 F F14 1 0.97279500 0.87181400 0.79988900 1 F F15 1 0.87181400 0.97279500 0.29988900 1 F F16 1 0.05431100 0.06582400 0.81333800 1 F F17 1 0.06582400 0.05431100 0.31333800 1 F F18 1 0.30089700 0.59018100 0.69896900 1 F F19 1 0.59018100 0.30089700 0.19896900 1 F F20 1 0.27390700 0.72983900 0.91838800 1 F F21 1 0.72983900 0.27390700 0.41838800 1 F F22 1 0.07858600 0.92521200 0.59415300 1 F F23 1 0.92521200 0.07858600 0.09415300 1 F F24 1 0.37900100 0.78749500 0.71370500 1 F F25 1 0.78749500 0.37900100 0.21370500 1 F F26 1 0.76535500 0.78262800 0.65218700 1 F F27 1 0.78262800 0.76535500 0.15218700 1 F F28 1 0.20209400 0.48422100 0.26282800 1 F F29 1 0.48422100 0.20209400 0.76282800 1 F F30 1 0.02059600 0.67770300 0.48117000 1 F F31 1 0.67770300 0.02059600 0.98117000 1 F F32 1 0.37651400 0.34621900 0.49237500 1 F F33 1 0.34621900 0.37651400 0.99237500 1 F F34 1 0.21774300 0.20544300 0.34596200 1 F F35 1 0.20544300 0.21774300 0.84596200 1 F F36 1 0.64176100 0.59622600 0.48981100 1 F F37 1 0.59622600 0.64176100 0.98981100 1 F F38 1 0.66160000 0.87606700 0.40461000 1 F F39 1 0.87606700 0.66160000 0.90461000 1 F F40 1 0.51327800 0.79154400 0.24843800 1 F F41 1 0.79154400 0.51327800 0.74843800 1 F F42 1 0.10976600 0.34652000 0.10577600 1 F F43 1 0.34652000 0.10976600 0.60577600 1 F F44 1 0.99254800 0.26915500 0.53378900 1 F F45 1 0.26915500 0.99254800 0.03378900 1 " 582735,mp-582735,False,0.0342915885999977,-2.7414031298,1997,"# generated using pymatgen data_Yb8Cl17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 27.41236682 _cell_length_b 27.41236682 _cell_length_c 6.88010426 _cell_angle_alpha 83.82744712 _cell_angle_beta 83.82744712 _cell_angle_gamma 13.76036011 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb8Cl17 _chemical_formula_sum 'Yb16 Cl34' _cell_volume 1222.50373209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.99109900 0.43960700 0.36250400 1 Yb Yb1 1 0.25294000 0.80816500 0.42885200 1 Yb Yb2 1 0.68475700 0.13151600 0.03860100 1 Yb Yb3 1 0.62335200 0.07031600 0.68735200 1 Yb Yb4 1 0.74706000 0.19183500 0.57114800 1 Yb Yb5 1 0.80816500 0.25294000 0.92885200 1 Yb Yb6 1 0.56039300 0.00890100 0.13749600 1 Yb Yb7 1 0.00890100 0.56039300 0.63749600 1 Yb Yb8 1 0.92968400 0.37664800 0.81264800 1 Yb Yb9 1 0.31524300 0.86848400 0.96139900 1 Yb Yb10 1 0.37664800 0.92968400 0.31264800 1 Yb Yb11 1 0.19183500 0.74706000 0.07114800 1 Yb Yb12 1 0.07031600 0.62335200 0.18735200 1 Yb Yb13 1 0.43960700 0.99109900 0.86250400 1 Yb Yb14 1 0.86848400 0.31524300 0.46139900 1 Yb Yb15 1 0.13151600 0.68475700 0.53860100 1 Cl Cl16 1 0.67344600 0.48636800 0.81753200 1 Cl Cl17 1 0.57916200 0.36932500 0.92309800 1 Cl Cl18 1 0.93372900 0.82265100 0.86016800 1 Cl Cl19 1 0.99612900 0.88241300 0.80419900 1 Cl Cl20 1 0.88241300 0.99612900 0.30419900 1 Cl Cl21 1 0.76573900 0.86715200 0.42664600 1 Cl Cl22 1 0.22610500 0.26364200 0.61094600 1 Cl Cl23 1 0.86715200 0.76573900 0.92664600 1 Cl Cl24 1 0.42083800 0.63067500 0.07690200 1 Cl Cl25 1 0.71948400 0.55576400 0.49118400 1 Cl Cl26 1 0.24263200 0.36537400 0.30736100 1 Cl Cl27 1 0.32655400 0.51363200 0.18246800 1 Cl Cl28 1 0.75736800 0.63462600 0.69263900 1 Cl Cl29 1 0.00387100 0.11758700 0.19580100 1 Cl Cl30 1 0.26364200 0.22610500 0.11094600 1 Cl Cl31 1 0.63067500 0.42083800 0.57690200 1 Cl Cl32 1 0.11758700 0.00387100 0.69580100 1 Cl Cl33 1 0.55576400 0.71948400 0.99118400 1 Cl Cl34 1 0.36537400 0.24263200 0.80736100 1 Cl Cl35 1 0.05830200 0.94169800 0.75000000 1 Cl Cl36 1 0.63462600 0.75736800 0.19263900 1 Cl Cl37 1 0.48636800 0.67344600 0.31753200 1 Cl Cl38 1 0.44423600 0.28051600 0.00881600 1 Cl Cl39 1 0.13284800 0.23426100 0.07335400 1 Cl Cl40 1 0.51363200 0.32655400 0.68246800 1 Cl Cl41 1 0.77389500 0.73635800 0.38905400 1 Cl Cl42 1 0.36932500 0.57916200 0.42309800 1 Cl Cl43 1 0.73635800 0.77389500 0.88905400 1 Cl Cl44 1 0.82265100 0.93372900 0.36016800 1 Cl Cl45 1 0.23426100 0.13284800 0.57335400 1 Cl Cl46 1 0.94169800 0.05830200 0.25000000 1 Cl Cl47 1 0.28051600 0.44423600 0.50881600 1 Cl Cl48 1 0.06627100 0.17734900 0.13983200 1 Cl Cl49 1 0.17734900 0.06627100 0.63983200 1 " 618788,mp-618788,False,0.032929120999993344,-0.21491191055555514,1997,"# generated using pymatgen data_Ba(Cu5P2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.83688601 _cell_length_b 11.83688601 _cell_length_c 9.54776865 _cell_angle_alpha 87.48596264 _cell_angle_beta 87.48596264 _cell_angle_gamma 18.90899970 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(Cu5P2)2 _chemical_formula_sum 'Ba2 Cu20 P8' _cell_volume 433.09233370 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.85672400 0.85672400 0.78262800 1 Ba Ba1 1 0.14327600 0.14327600 0.21737200 1 Cu Cu2 1 0.84911100 0.84911100 0.14764600 1 Cu Cu3 1 0.04877800 0.04877800 0.92755100 1 Cu Cu4 1 0.72336400 0.72336400 0.43167500 1 Cu Cu5 1 0.95122200 0.95122200 0.07244900 1 Cu Cu6 1 0.71266000 0.71266000 0.69845200 1 Cu Cu7 1 0.83338100 0.83338100 0.42761100 1 Cu Cu8 1 0.27663600 0.27663600 0.56832500 1 Cu Cu9 1 0.41416300 0.41416300 0.27241300 1 Cu Cu10 1 0.47399200 0.47399200 0.88210300 1 Cu Cu11 1 0.05712200 0.05712200 0.54794700 1 Cu Cu12 1 0.28629800 0.28629800 0.03516200 1 Cu Cu13 1 0.15088900 0.15088900 0.85235400 1 Cu Cu14 1 0.16661900 0.16661900 0.57238900 1 Cu Cu15 1 0.28734000 0.28734000 0.30154800 1 Cu Cu16 1 0.53347100 0.53347100 0.38172700 1 Cu Cu17 1 0.52600800 0.52600800 0.11789700 1 Cu Cu18 1 0.58583700 0.58583700 0.72758700 1 Cu Cu19 1 0.46652900 0.46652900 0.61827300 1 Cu Cu20 1 0.94287800 0.94287800 0.45205300 1 Cu Cu21 1 0.71370200 0.71370200 0.96483800 1 P P22 1 0.39241900 0.39241900 0.03669000 1 P P23 1 0.37769200 0.37769200 0.50182100 1 P P24 1 0.24674500 0.24674500 0.80957600 1 P P25 1 0.62230800 0.62230800 0.49817900 1 P P26 1 0.60758100 0.60758100 0.96331000 1 P P27 1 0.00784300 0.00784300 0.26615200 1 P P28 1 0.75325500 0.75325500 0.19042400 1 P P29 1 0.99215700 0.99215700 0.73384800 1 " 555660,mp-555660,False,0.06402524055554792,-2.4272992353174603,1997,"# generated using pymatgen data_Li2V6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70729802 _cell_length_b 6.33581658 _cell_length_c 11.15885046 _cell_angle_alpha 100.62840282 _cell_angle_beta 90.00238219 _cell_angle_gamma 106.99977748 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2V6O13 _chemical_formula_sum 'Li2 V6 O13' _cell_volume 245.94837458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.09183500 0.18340800 0.13664100 1 Li Li1 1 0.90817000 0.81659400 0.86335900 1 V V2 1 0.64577000 0.29139700 0.94926400 1 V V3 1 0.35422800 0.70860700 0.05074100 1 V V4 1 0.40764200 0.81579600 0.39142800 1 V V5 1 0.29468800 0.58939100 0.63549400 1 V V6 1 0.59235800 0.18419700 0.60857100 1 V V7 1 0.70531100 0.41060600 0.36450400 1 O O8 1 0.43340500 0.86671800 0.57152700 1 O O9 1 0.81805300 0.63619300 0.99285700 1 O O10 1 0.75796600 0.51588800 0.59355100 1 O O11 1 0.12350100 0.24680300 0.62089200 1 O O12 1 0.39020400 0.78078600 0.20623100 1 O O13 1 0.65339400 0.30644100 0.21384000 1 O O14 1 0.60979500 0.21922000 0.79377200 1 O O15 1 0.18195000 0.36381600 0.00714700 1 O O16 1 0.50000000 0.00000300 0.99999900 1 O O17 1 0.24203300 0.48410700 0.40644800 1 O O18 1 0.56659200 0.13327400 0.42847000 1 O O19 1 0.34660700 0.69355700 0.78616000 1 O O20 1 0.87649900 0.75319500 0.37910400 1 " 17235,mp-17235,False,0.0,-3.637196185227272,1997,"# generated using pymatgen data_Sm2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47479400 _cell_length_b 8.61160286 _cell_length_c 13.08010762 _cell_angle_alpha 90.46475601 _cell_angle_beta 92.39049917 _cell_angle_gamma 92.51043013 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Si2O7 _chemical_formula_sum 'Sm8 Si8 O28' _cell_volume 615.52607145 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.25706200 0.89534900 0.08553800 1 Sm Sm1 1 0.74293800 0.10465100 0.91446200 1 Sm Sm2 1 0.76456900 0.70197600 0.25936200 1 Sm Sm3 1 0.23543100 0.29802400 0.74063800 1 Sm Sm4 1 0.74986000 0.59740200 0.59230900 1 Sm Sm5 1 0.25014000 0.40259800 0.40769100 1 Sm Sm6 1 0.22884700 0.82573300 0.76397600 1 Sm Sm7 1 0.77115300 0.17426700 0.23602400 1 Si Si8 1 0.78528500 0.49565000 0.82077300 1 Si Si9 1 0.21471500 0.50435000 0.17922700 1 Si Si10 1 0.19878400 0.75469900 0.48099900 1 Si Si11 1 0.80121600 0.24530100 0.51900100 1 Si Si12 1 0.69804800 0.75338400 0.97293000 1 Si Si13 1 0.30195200 0.24661600 0.02707000 1 Si Si14 1 0.29508200 0.00092600 0.31950700 1 Si Si15 1 0.70491800 0.99907400 0.68049300 1 O O16 1 0.70312800 0.57758400 0.92649700 1 O O17 1 0.29687200 0.42241600 0.07350300 1 O O18 1 0.95338700 0.85317800 0.95246100 1 O O19 1 0.04661300 0.14682200 0.04753900 1 O O20 1 0.55021700 0.48391000 0.73780800 1 O O21 1 0.44978300 0.51609000 0.26219200 1 O O22 1 0.44010000 0.65085900 0.47556400 1 O O23 1 0.55990000 0.34914100 0.52443600 1 O O24 1 0.24489100 0.92757500 0.43178200 1 O O25 1 0.75510900 0.07242500 0.56821800 1 O O26 1 0.09821100 0.77222800 0.59568700 1 O O27 1 0.90178900 0.22777200 0.40431300 1 O O28 1 0.89473000 0.32563300 0.84289600 1 O O29 1 0.10527000 0.67436700 0.15710400 1 O O30 1 0.62159900 0.75307100 0.09175500 1 O O31 1 0.37840100 0.24692900 0.90824500 1 O O32 1 0.01858200 0.35393800 0.58277100 1 O O33 1 0.98141800 0.64606200 0.41722900 1 O O34 1 0.52035400 0.14088100 0.08184500 1 O O35 1 0.47964600 0.85911900 0.91815500 1 O O36 1 0.48498000 0.08450400 0.73880900 1 O O37 1 0.51502000 0.91549600 0.26119100 1 O O38 1 0.60914800 0.81679600 0.67774400 1 O O39 1 0.39085200 0.18320400 0.32225600 1 O O40 1 0.95636000 0.02825000 0.75534700 1 O O41 1 0.04364000 0.97175000 0.24465300 1 O O42 1 0.99390700 0.40892800 0.23635400 1 O O43 1 0.00609300 0.59107200 0.76364600 1 " 17999,mp-17999,False,0.0,-3.1823435290086217,1997,"# generated using pymatgen data_NaVF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44053100 _cell_length_b 7.73098000 _cell_length_c 8.15796352 _cell_angle_alpha 77.17761117 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVF4 _chemical_formula_sum 'Na4 V4 F16' _cell_volume 334.57242543 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.21787900 0.89411600 0.37585200 1 Na Na1 1 0.71787900 0.60588400 0.62414800 1 Na Na2 1 0.78212100 0.10588400 0.62414800 1 Na Na3 1 0.28212100 0.39411600 0.37585200 1 V V4 1 0.74732900 0.70228000 0.17487700 1 V V5 1 0.24732900 0.79772000 0.82512300 1 V V6 1 0.25267100 0.29772000 0.82512300 1 V V7 1 0.75267100 0.20228000 0.17487700 1 F F8 1 0.85716300 0.95132300 0.17800500 1 F F9 1 0.35716300 0.54867700 0.82199500 1 F F10 1 0.14283700 0.04867700 0.82199500 1 F F11 1 0.64283700 0.45132300 0.17800500 1 F F12 1 0.46614500 0.79381500 0.02215700 1 F F13 1 0.96614600 0.70618500 0.97784300 1 F F14 1 0.53385500 0.20618500 0.97784300 1 F F15 1 0.03385500 0.29381500 0.02215700 1 F F16 1 0.52743600 0.68813600 0.36449500 1 F F17 1 0.02743600 0.81186400 0.63550500 1 F F18 1 0.47256400 0.31186400 0.63550500 1 F F19 1 0.97256400 0.18813600 0.36449500 1 F F20 1 0.01260900 0.62673900 0.32748000 1 F F21 1 0.51260900 0.87326100 0.67252000 1 F F22 1 0.98739100 0.37326100 0.67252000 1 F F23 1 0.48739100 0.12673900 0.32748000 1 " 24090,mp-24090,False,0.0014177525000000912,-1.5365708900000001,1997,"# generated using pymatgen data_BaH4(IO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74771767 _cell_length_b 6.74771767 _cell_length_c 8.80088224 _cell_angle_alpha 72.87090193 _cell_angle_beta 72.87090193 _cell_angle_gamma 69.16496630 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaH4(IO)2 _chemical_formula_sum 'Ba2 H8 I4 O4' _cell_volume 349.73134066 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.59566300 0.40433700 0.25000000 1 Ba Ba1 1 0.40433700 0.59566300 0.75000000 1 H H2 1 0.71339200 0.13946400 0.61333500 1 H H3 1 0.86053600 0.28660800 0.88666500 1 H H4 1 0.28660800 0.86053600 0.38666500 1 H H5 1 0.13946400 0.71339200 0.11333500 1 H H6 1 0.87251500 0.28021400 0.55190400 1 H H7 1 0.71978600 0.12748500 0.94809600 1 H H8 1 0.28021400 0.87251500 0.05190400 1 H H9 1 0.12748500 0.71978600 0.44809600 1 I I10 1 0.19017300 0.22613600 0.14921600 1 I I11 1 0.77386400 0.80982700 0.35078400 1 I I12 1 0.22613600 0.19017300 0.64921600 1 I I13 1 0.80982700 0.77386400 0.85078400 1 O O14 1 0.71347600 0.27772400 0.94476200 1 O O15 1 0.72227600 0.28652400 0.55523800 1 O O16 1 0.28652400 0.72227600 0.05523800 1 O O17 1 0.27772400 0.71347600 0.44476200 1 " 1101777,mp-1101777,False,0.0,-0.5598703656060612,1997,"# generated using pymatgen data_Pr3(AgSn)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.99606680 _cell_length_b 8.99606680 _cell_length_c 8.99606680 _cell_angle_alpha 149.50801902 _cell_angle_beta 131.20793128 _cell_angle_gamma 58.63461991 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3(AgSn)4 _chemical_formula_sum 'Pr3 Ag4 Sn4' _cell_volume 275.79393740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.50000000 0.00000000 0.50000000 1 Pr Pr1 1 0.87065900 0.87065900 0.00000000 1 Pr Pr2 1 0.12934100 0.12934100 0.00000000 1 Ag Ag3 1 0.47581800 0.67028900 0.80553000 1 Ag Ag4 1 0.86475900 0.67028900 0.19447000 1 Ag Ag5 1 0.13524100 0.32971100 0.80553000 1 Ag Ag6 1 0.52418200 0.32971100 0.19447000 1 Sn Sn7 1 0.28500900 0.78500900 0.50000000 1 Sn Sn8 1 0.71499100 0.21499100 0.50000000 1 Sn Sn9 1 0.80610400 0.50000000 0.30610400 1 Sn Sn10 1 0.19389600 0.50000000 0.69389600 1 " 10614,mp-10614,False,0.0746842533333334,-0.903127787777778,1997,"# generated using pymatgen data_SrLiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29548154 _cell_length_b 4.29548154 _cell_length_c 4.25806200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999288 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiP _chemical_formula_sum 'Sr1 Li1 P1' _cell_volume 68.04032151 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666700 0.33333300 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 P P2 1 0.33333300 0.66666700 0.50000000 1 " 1193813,mp-1193813,False,0.45198366189102224,-2.3111251045512833,1997,"# generated using pymatgen data_Ti3P4NO18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22403700 _cell_length_b 8.34497106 _cell_length_c 8.90264176 _cell_angle_alpha 109.11157551 _cell_angle_beta 92.23021356 _cell_angle_gamma 91.90911606 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3P4NO18 _chemical_formula_sum 'Ti3 P4 N1 O18' _cell_volume 366.00038176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.73645300 0.26991100 0.57176200 1 Ti Ti2 1 0.26354700 0.73008900 0.42823800 1 P P3 1 0.25183200 0.12518000 0.70453400 1 P P4 1 0.74816800 0.87482000 0.29546600 1 P P5 1 0.79253700 0.68101500 0.65783500 1 P P6 1 0.20746300 0.31898500 0.34216500 1 N N7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.19674600 0.07428200 0.85443400 1 O O9 1 0.80325400 0.92571800 0.14556600 1 O O10 1 0.51751100 0.21797000 0.72761500 1 O O11 1 0.48248900 0.78203000 0.27238500 1 O O12 1 0.24539100 0.96677700 0.55602600 1 O O13 1 0.75460900 0.03322300 0.44397400 1 O O14 1 0.04049600 0.24587200 0.69138600 1 O O15 1 0.95950400 0.75412800 0.30861400 1 O O16 1 0.42403900 0.27802400 0.44191000 1 O O17 1 0.57596100 0.72197600 0.55809000 1 O O18 1 0.72957700 0.51281000 0.68765300 1 O O19 1 0.27042300 0.48719000 0.31234700 1 O O20 1 0.81242300 0.82710800 0.82302800 1 O O21 1 0.18757700 0.17289200 0.17697200 1 O O22 1 0.05148300 0.67514700 0.58215700 1 O O23 1 0.94851700 0.32485300 0.41784300 1 O O24 1 0.21539400 0.80129700 0.97227600 1 O O25 1 0.78460600 0.19870300 0.02772400 1 " 767240,mp-767240,False,0.0,-1.2669462438764363,1997,"# generated using pymatgen data_CsPH4(NO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65633000 _cell_length_b 5.65633000 _cell_length_c 15.72183200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPH4(NO)2 _chemical_formula_sum 'Cs4 P4 H16 N8 O8' _cell_volume 503.00537890 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.15034200 0.84965800 0.25000000 1 Cs Cs1 1 0.34965800 0.34965800 0.50000000 1 Cs Cs2 1 0.65034200 0.65034200 0.00000000 1 Cs Cs3 1 0.84965800 0.15034200 0.75000000 1 P P4 1 0.11073100 0.11073100 0.00000000 1 P P5 1 0.38926900 0.61073100 0.75000000 1 P P6 1 0.61073100 0.38926900 0.25000000 1 P P7 1 0.88926900 0.88926900 0.50000000 1 H H8 1 0.99090100 0.36706700 0.31093200 1 H H9 1 0.13293300 0.49090100 0.06093200 1 H H10 1 0.21255700 0.79134100 0.86407800 1 H H11 1 0.20865900 0.78744300 0.63592200 1 H H12 1 0.29134100 0.28744300 0.11407800 1 H H13 1 0.28744300 0.29134100 0.88592200 1 H H14 1 0.36706700 0.99090100 0.68906800 1 H H15 1 0.50909900 0.86706700 0.43906800 1 H H16 1 0.49090100 0.13293300 0.93906800 1 H H17 1 0.63293300 0.00909900 0.18906800 1 H H18 1 0.71255700 0.70865900 0.38592200 1 H H19 1 0.70865900 0.71255700 0.61407800 1 H H20 1 0.79134100 0.21255700 0.13592200 1 H H21 1 0.78744300 0.20865900 0.36407800 1 H H22 1 0.86706700 0.50909900 0.56093200 1 H H23 1 0.00909900 0.63293300 0.81093200 1 N N24 1 0.14200700 0.31638700 0.07802100 1 N N25 1 0.18361300 0.64200700 0.82802100 1 N N26 1 0.31638700 0.14200700 0.92197900 1 N N27 1 0.35799300 0.81638700 0.67197900 1 N N28 1 0.64200700 0.18361300 0.17197900 1 N N29 1 0.68361300 0.85799300 0.42197900 1 N N30 1 0.81638700 0.35799300 0.32802100 1 N N31 1 0.85799300 0.68361300 0.57802100 1 O O32 1 0.12509300 0.84515000 0.45661600 1 O O33 1 0.15485000 0.87490700 0.04338400 1 O O34 1 0.34515000 0.37490700 0.70661600 1 O O35 1 0.37490700 0.34515000 0.29338400 1 O O36 1 0.62509300 0.65485000 0.79338400 1 O O37 1 0.65485000 0.62509300 0.20661600 1 O O38 1 0.84515000 0.12509300 0.54338400 1 O O39 1 0.87490700 0.15485000 0.95661600 1 " 1189633,mp-1189633,False,0.0006069709999998452,-0.5504980153749998,1997,"# generated using pymatgen data_Sb2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87740200 _cell_length_b 11.21426500 _cell_length_c 12.20111400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2S3 _chemical_formula_sum 'Sb8 S12' _cell_volume 530.53144437 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.50000000 0.17430100 0.28522300 1 Sb Sb1 1 0.00000000 0.67430100 0.71477700 1 Sb Sb2 1 0.00000000 0.46633400 0.39557700 1 Sb Sb3 1 0.50000000 0.96633400 0.60442300 1 Sb Sb4 1 0.00000000 0.83063900 0.21932500 1 Sb Sb5 1 0.50000000 0.33063900 0.78067500 1 Sb Sb6 1 0.50000000 0.53230700 0.11487900 1 Sb Sb7 1 0.00000000 0.03230700 0.88512100 1 S S8 1 0.00000000 0.05583500 0.37211300 1 S S9 1 0.50000000 0.55583500 0.62788700 1 S S10 1 0.50000000 0.30983400 0.45253200 1 S S11 1 0.00000000 0.80983400 0.54746800 1 S S12 1 0.00000000 0.37267100 0.21041900 1 S S13 1 0.50000000 0.87267100 0.78958100 1 S S14 1 0.50000000 0.94082700 0.12601300 1 S S15 1 0.00000000 0.44082700 0.87398700 1 S S16 1 0.00000000 0.68535200 0.05674800 1 S S17 1 0.50000000 0.18535200 0.94325200 1 S S18 1 0.50000000 0.62294000 0.30071600 1 S S19 1 0.00000000 0.12294000 0.69928400 1 " 541299,mp-541299,False,0.0,-3.111461174571429,1997,"# generated using pymatgen data_Zr4Cd(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11932735 _cell_length_b 9.11932735 _cell_length_c 9.11932753 _cell_angle_alpha 59.06186844 _cell_angle_beta 59.06186844 _cell_angle_gamma 59.06186506 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Cd(PO4)6 _chemical_formula_sum 'Zr4 Cd1 P6 O24' _cell_volume 524.78620535 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.13647500 0.13647500 0.13647500 1 Zr Zr1 1 0.86352500 0.86352500 0.86352500 1 Zr Zr2 1 0.64817900 0.64817900 0.64817900 1 Zr Zr3 1 0.35182100 0.35182100 0.35182100 1 Cd Cd4 1 0.50000000 0.50000000 0.50000000 1 P P5 1 0.95317700 0.52982600 0.25655800 1 P P6 1 0.52982600 0.25655800 0.95317700 1 P P7 1 0.25655800 0.95317700 0.52982600 1 P P8 1 0.04682300 0.47017400 0.74344200 1 P P9 1 0.47017400 0.74344200 0.04682300 1 P P10 1 0.74344200 0.04682300 0.47017400 1 O O11 1 0.99100500 0.36951100 0.21403400 1 O O12 1 0.36951100 0.21403400 0.99100500 1 O O13 1 0.21403400 0.99100500 0.36951100 1 O O14 1 0.00899500 0.63048900 0.78596600 1 O O15 1 0.63048900 0.78596600 0.00899500 1 O O16 1 0.78596600 0.00899500 0.63048900 1 O O17 1 0.50836700 0.68768600 0.89251600 1 O O18 1 0.68768600 0.89251600 0.50836700 1 O O19 1 0.89251600 0.50836700 0.68768600 1 O O20 1 0.49163300 0.31231400 0.10748400 1 O O21 1 0.31231400 0.10748400 0.49163300 1 O O22 1 0.10748400 0.49163300 0.31231400 1 O O23 1 0.06245100 0.29238100 0.90551600 1 O O24 1 0.29238100 0.90551600 0.06245100 1 O O25 1 0.90551600 0.06245100 0.29238100 1 O O26 1 0.93754900 0.70761900 0.09448400 1 O O27 1 0.70761900 0.09448400 0.93754900 1 O O28 1 0.09448400 0.93754900 0.70761900 1 O O29 1 0.55384100 0.41947200 0.76922600 1 O O30 1 0.41947200 0.76922600 0.55384100 1 O O31 1 0.76922600 0.55384100 0.41947200 1 O O32 1 0.44615900 0.58052800 0.23077400 1 O O33 1 0.58052800 0.23077400 0.44615900 1 O O34 1 0.23077400 0.44615900 0.58052800 1 " 1189677,mp-1189677,False,1.3274293578125036,-0.4165046278125,1997,"# generated using pymatgen data_GeN2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54959300 _cell_length_b 5.54959300 _cell_length_c 8.35609900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeN2F5 _chemical_formula_sum 'Ge2 N4 F10' _cell_volume 257.35099048 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.50000000 0.23292500 1 Ge Ge1 1 0.50000000 0.00000000 0.76707500 1 N N2 1 0.00000000 0.50000000 0.71913500 1 N N3 1 0.50000000 0.00000000 0.28086500 1 N N4 1 0.00000000 0.00000000 0.00000000 1 N N5 1 0.50000000 0.50000000 0.00000000 1 F F6 1 0.00000000 0.50000000 0.02415600 1 F F7 1 0.50000000 0.00000000 0.97584400 1 F F8 1 0.18778300 0.75412200 0.28198400 1 F F9 1 0.81221700 0.24587800 0.28198400 1 F F10 1 0.25412200 0.31221700 0.28198400 1 F F11 1 0.74587800 0.68778300 0.28198400 1 F F12 1 0.31221700 0.74587800 0.71801600 1 F F13 1 0.68778300 0.25412200 0.71801600 1 F F14 1 0.24587800 0.18778300 0.71801600 1 F F15 1 0.75412200 0.81221700 0.71801600 1 " 1189717,mp-1189717,False,0.0,-0.7539230308333337,1997,"# generated using pymatgen data_EuAl3Pd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34042700 _cell_length_b 9.66922296 _cell_length_c 9.66850221 _cell_angle_alpha 120.00247422 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuAl3Pd2 _chemical_formula_sum 'Eu3 Al9 Pd6' _cell_volume 351.40103414 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.50000000 0.33331900 0.66672800 1 Eu Eu1 1 0.50000000 0.66659100 0.33327200 1 Eu Eu2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.50000000 0.30245800 0.00000000 1 Al Al4 1 0.50000000 0.69754900 0.69755700 1 Al Al5 1 0.50000000 0.99999300 0.30244300 1 Al Al6 1 0.50000000 0.69754100 0.00000000 1 Al Al7 1 0.50000000 0.30244900 0.30244500 1 Al Al8 1 0.50000000 0.00000400 0.69755500 1 Al Al9 1 0.00000000 0.50000000 0.00000000 1 Al Al10 1 0.00000000 0.50000000 0.50000100 1 Al Al11 1 0.00000000 0.99999900 0.49999900 1 Pd Pd12 1 0.00000000 0.18398800 0.36797700 1 Pd Pd13 1 0.00000000 0.18397100 0.81602200 1 Pd Pd14 1 0.00000000 0.63205100 0.81602300 1 Pd Pd15 1 0.00000000 0.81601100 0.63202300 1 Pd Pd16 1 0.00000000 0.36794900 0.18397800 1 Pd Pd17 1 0.00000000 0.81602900 0.18397700 1 " 561525,mp-561525,False,0.0,-2.5290293372564108,1997,"# generated using pymatgen data_K2Ga2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.67961741 _cell_length_b 8.67961741 _cell_length_c 8.86565600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999549 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ga2B2O7 _chemical_formula_sum 'K6 Ga6 B6 O21' _cell_volume 578.41918855 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.68420800 0.00000000 0.00000000 1 K K1 1 0.00000000 0.64387300 0.50000000 1 K K2 1 0.00000000 0.68420800 0.00000000 1 K K3 1 0.35612700 0.35612700 0.50000000 1 K K4 1 0.64387300 0.00000000 0.50000000 1 K K5 1 0.31579200 0.31579200 0.00000000 1 Ga Ga6 1 0.33333300 0.66666700 0.81690000 1 Ga Ga7 1 0.66666700 0.33333300 0.77288000 1 Ga Ga8 1 0.33333300 0.66666700 0.22712000 1 Ga Ga9 1 0.00000000 0.00000000 0.70363800 1 Ga Ga10 1 0.66666700 0.33333300 0.18310000 1 Ga Ga11 1 0.00000000 0.00000000 0.29636200 1 B B12 1 0.66459000 0.66501800 0.25700100 1 B B13 1 0.66501800 0.66459000 0.74299900 1 B B14 1 0.33541000 0.00042800 0.74299900 1 B B15 1 0.33498200 0.99957200 0.25700100 1 B B16 1 0.00042800 0.33541000 0.25700100 1 B B17 1 0.99957200 0.33498200 0.74299900 1 O O18 1 0.74004100 0.56199200 0.70193800 1 O O19 1 0.43800800 0.17804900 0.70193800 1 O O20 1 0.58456900 0.48152900 0.25203100 1 O O21 1 0.17804900 0.43800800 0.29806200 1 O O22 1 0.22798400 0.07139100 0.22319800 1 O O23 1 0.10304000 0.51847100 0.74796900 1 O O24 1 0.51847100 0.10304000 0.25203100 1 O O25 1 0.84340700 0.77201600 0.22319800 1 O O26 1 0.15659300 0.92860900 0.77680200 1 O O27 1 0.25995900 0.82195100 0.29806200 1 O O28 1 0.89696000 0.41543100 0.25203100 1 O O29 1 0.92860900 0.15659300 0.22319800 1 O O30 1 0.00000000 0.00000000 0.50000000 1 O O31 1 0.82195100 0.25995900 0.70193800 1 O O32 1 0.07139100 0.22798400 0.77680200 1 O O33 1 0.66666700 0.33333300 0.97786200 1 O O34 1 0.41543100 0.89696000 0.74796900 1 O O35 1 0.77201600 0.84340700 0.77680200 1 O O36 1 0.33333300 0.66666700 0.02213800 1 O O37 1 0.56199200 0.74004100 0.29806200 1 O O38 1 0.48152900 0.58456900 0.74796900 1 " 568207,mp-568207,False,0.001356300208330552,-0.24679316916666671,1997,"# generated using pymatgen data_NdMg2Ni9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34153525 _cell_length_b 8.34153525 _cell_length_c 8.34153493 _cell_angle_alpha 34.04610631 _cell_angle_beta 34.04610631 _cell_angle_gamma 34.04610233 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMg2Ni9 _chemical_formula_sum 'Nd1 Mg2 Ni9' _cell_volume 162.17761928 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.85554000 0.85554000 0.85554000 1 Mg Mg2 1 0.14446000 0.14446000 0.14446000 1 Ni Ni3 1 0.41356500 0.91716400 0.41356500 1 Ni Ni4 1 0.58643500 0.58643500 0.08283600 1 Ni Ni5 1 0.66664600 0.66664600 0.66664600 1 Ni Ni6 1 0.91716400 0.41356500 0.41356500 1 Ni Ni7 1 0.08283600 0.58643500 0.58643500 1 Ni Ni8 1 0.33335400 0.33335400 0.33335400 1 Ni Ni9 1 0.50000000 0.50000000 0.50000000 1 Ni Ni10 1 0.41356500 0.41356500 0.91716400 1 Ni Ni11 1 0.58643500 0.08283600 0.58643500 1 " 24064,mp-24064,False,0.11477746954166612,-1.7149617327083333,1997,"# generated using pymatgen data_PHF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68248000 _cell_length_b 6.53746200 _cell_length_c 8.12772300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PHF2 _chemical_formula_sum 'P4 H4 F8' _cell_volume 248.80207762 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.72662500 0.41077000 0.91681100 1 P P1 1 0.22662500 0.08923000 0.08318900 1 P P2 1 0.27337500 0.91077000 0.58318900 1 P P3 1 0.77337500 0.58923000 0.41681100 1 H H4 1 0.52589000 0.55137000 0.98712900 1 H H5 1 0.02589000 0.94863000 0.01287100 1 H H6 1 0.47411000 0.05137000 0.51287100 1 H H7 1 0.97411000 0.44863000 0.48712900 1 F F8 1 0.94562000 0.62382400 0.24629900 1 F F9 1 0.44562000 0.87617600 0.75370100 1 F F10 1 0.05438000 0.12382400 0.25370100 1 F F11 1 0.55438000 0.37617600 0.74629900 1 F F12 1 0.55383700 0.41620400 0.35001200 1 F F13 1 0.05383700 0.08379600 0.64998800 1 F F14 1 0.44616300 0.91620400 0.14998800 1 F F15 1 0.94616300 0.58379600 0.85001200 1 " 6687,mp-6687,False,0.0,-3.101410098,1997,"# generated using pymatgen data_Ba2HoSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01350053 _cell_length_b 6.01350053 _cell_length_c 6.01350053 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2HoSbO6 _chemical_formula_sum 'Ba2 Ho1 Sb1 O6' _cell_volume 153.76838811 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Ho Ho2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.73746600 0.26253400 0.73746600 1 O O5 1 0.26253400 0.26253400 0.73746600 1 O O6 1 0.73746600 0.73746600 0.26253400 1 O O7 1 0.73746600 0.26253400 0.26253400 1 O O8 1 0.26253400 0.73746600 0.26253400 1 O O9 1 0.26253400 0.73746600 0.73746600 1 " 618999,mp-618999,False,0.0,-1.2834818350000006,1997,"# generated using pymatgen data_Pr4NiI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22540900 _cell_length_b 9.13763700 _cell_length_c 19.13484300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr4NiI5 _chemical_formula_sum 'Pr8 Ni2 I10' _cell_volume 738.80114118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.36941700 0.85318600 1 Pr Pr1 1 0.50000000 0.58154200 0.00000000 1 Pr Pr2 1 0.00000000 0.36941700 0.14681400 1 Pr Pr3 1 0.00000000 0.83793300 0.50000000 1 Pr Pr4 1 0.50000000 0.63058300 0.35318600 1 Pr Pr5 1 0.00000000 0.41845800 0.50000000 1 Pr Pr6 1 0.50000000 0.63058300 0.64681400 1 Pr Pr7 1 0.50000000 0.16206700 0.00000000 1 Ni Ni8 1 0.50000000 0.62594500 0.50000000 1 Ni Ni9 1 0.00000000 0.37405500 0.00000000 1 I I10 1 0.50000000 0.10595700 0.17031500 1 I I11 1 0.00000000 0.35992800 0.67389000 1 I I12 1 0.00000000 0.87114200 0.00000000 1 I I13 1 0.00000000 0.89404300 0.32968500 1 I I14 1 0.50000000 0.10595700 0.82968500 1 I I15 1 0.50000000 0.64007200 0.82611000 1 I I16 1 0.00000000 0.89404300 0.67031500 1 I I17 1 0.00000000 0.35992800 0.32611000 1 I I18 1 0.50000000 0.64007200 0.17389000 1 I I19 1 0.50000000 0.12885800 0.50000000 1 " 1202213,mp-1202213,False,0.0,-0.3716138562974134,1997,"# generated using pymatgen data_Cs8Ga11Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.07532647 _cell_length_b 18.07532647 _cell_length_c 18.07532675 _cell_angle_alpha 32.66778631 _cell_angle_beta 32.66778631 _cell_angle_gamma 32.66778542 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs8Ga11Cl _chemical_formula_sum 'Cs16 Ga22 Cl2' _cell_volume 1530.33545871 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.90172600 0.69097000 0.33945700 1 Cs Cs1 1 0.33945700 0.90172600 0.69097000 1 Cs Cs2 1 0.69097000 0.33945700 0.90172600 1 Cs Cs3 1 0.83945700 0.19097000 0.40172600 1 Cs Cs4 1 0.40172600 0.83945700 0.19097000 1 Cs Cs5 1 0.19097000 0.40172600 0.83945700 1 Cs Cs6 1 0.09827400 0.30903000 0.66054300 1 Cs Cs7 1 0.66054300 0.09827400 0.30903000 1 Cs Cs8 1 0.30903000 0.66054300 0.09827400 1 Cs Cs9 1 0.16054300 0.80903000 0.59827400 1 Cs Cs10 1 0.59827400 0.16054300 0.80903000 1 Cs Cs11 1 0.80903000 0.59827400 0.16054300 1 Cs Cs12 1 0.92546200 0.92546200 0.92546200 1 Cs Cs13 1 0.42546200 0.42546200 0.42546200 1 Cs Cs14 1 0.07453800 0.07453800 0.07453800 1 Cs Cs15 1 0.57453800 0.57453800 0.57453800 1 Ga Ga16 1 0.93777100 0.56222900 0.75000000 1 Ga Ga17 1 0.75000000 0.93777100 0.56222900 1 Ga Ga18 1 0.56222900 0.75000000 0.93777100 1 Ga Ga19 1 0.25000000 0.06222900 0.43777100 1 Ga Ga20 1 0.43777100 0.25000000 0.06222900 1 Ga Ga21 1 0.06222900 0.43777100 0.25000000 1 Ga Ga22 1 0.29435300 0.29435300 0.29435300 1 Ga Ga23 1 0.79435300 0.79435300 0.79435300 1 Ga Ga24 1 0.70564700 0.70564700 0.70564700 1 Ga Ga25 1 0.20564700 0.20564700 0.20564700 1 Ga Ga26 1 0.52919500 0.02593100 0.27616600 1 Ga Ga27 1 0.27616600 0.52919500 0.02593100 1 Ga Ga28 1 0.02593100 0.27616600 0.52919500 1 Ga Ga29 1 0.77616600 0.52593100 0.02919500 1 Ga Ga30 1 0.02919500 0.77616600 0.52593100 1 Ga Ga31 1 0.52593100 0.02919500 0.77616600 1 Ga Ga32 1 0.47080500 0.97406900 0.72383400 1 Ga Ga33 1 0.72383400 0.47080500 0.97406900 1 Ga Ga34 1 0.97406900 0.72383400 0.47080500 1 Ga Ga35 1 0.22383400 0.47406900 0.97080500 1 Ga Ga36 1 0.97080500 0.22383400 0.47406900 1 Ga Ga37 1 0.47406900 0.97080500 0.22383400 1 Cl Cl38 1 0.00000000 0.00000000 0.00000000 1 Cl Cl39 1 0.50000000 0.50000000 0.50000000 1 " 16984,mp-16984,False,0.0,-2.6417168422727273,1997,"# generated using pymatgen data_Sr3MgRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73585394 _cell_length_b 6.73585394 _cell_length_c 6.73585371 _cell_angle_alpha 92.58943907 _cell_angle_beta 92.58943907 _cell_angle_gamma 92.58943440 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3MgRhO6 _chemical_formula_sum 'Sr6 Mg2 Rh2 O12' _cell_volume 304.65191186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.61544600 0.25000000 0.88455400 1 Sr Sr1 1 0.88455400 0.61544600 0.25000000 1 Sr Sr2 1 0.75000000 0.11544600 0.38455400 1 Sr Sr3 1 0.38455400 0.75000000 0.11544600 1 Sr Sr4 1 0.11544600 0.38455400 0.75000000 1 Sr Sr5 1 0.25000000 0.88455400 0.61544600 1 Mg Mg6 1 0.25000000 0.25000000 0.25000000 1 Mg Mg7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.59366800 0.78748700 0.46294800 1 O O11 1 0.46294800 0.59366800 0.78748700 1 O O12 1 0.78748700 0.46294800 0.59366800 1 O O13 1 0.90633200 0.03705200 0.71251300 1 O O14 1 0.71251300 0.90633200 0.03705200 1 O O15 1 0.03705200 0.71251300 0.90633200 1 O O16 1 0.40633200 0.21251300 0.53705200 1 O O17 1 0.53705200 0.40633200 0.21251300 1 O O18 1 0.21251300 0.53705200 0.40633200 1 O O19 1 0.09366800 0.96294800 0.28748700 1 O O20 1 0.96294800 0.28748700 0.09366800 1 O O21 1 0.28748700 0.09366800 0.96294800 1 " 23632,mp-23632,False,0.0,-1.7518232615277771,1997,"# generated using pymatgen data_Ca2BN2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92043600 _cell_length_b 9.04461000 _cell_length_c 11.73074200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2BN2Cl _chemical_formula_sum 'Ca8 B4 N8 Cl4' _cell_volume 415.95820628 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.89164200 0.59018800 1 Ca Ca1 1 0.25000000 0.60835800 0.09018800 1 Ca Ca2 1 0.75000000 0.39164200 0.90981200 1 Ca Ca3 1 0.75000000 0.10835800 0.40981200 1 Ca Ca4 1 0.75000000 0.94926500 0.82969600 1 Ca Ca5 1 0.25000000 0.05073500 0.17030400 1 Ca Ca6 1 0.25000000 0.44926500 0.67030400 1 Ca Ca7 1 0.75000000 0.55073500 0.32969600 1 B B8 1 0.75000000 0.31821500 0.16549500 1 B B9 1 0.25000000 0.68178500 0.83450500 1 B B10 1 0.25000000 0.81821500 0.33450500 1 B B11 1 0.75000000 0.18178500 0.66549500 1 N N12 1 0.75000000 0.31653700 0.71292700 1 N N13 1 0.25000000 0.68346300 0.28707300 1 N N14 1 0.25000000 0.81653700 0.78707300 1 N N15 1 0.75000000 0.45718300 0.12244100 1 N N16 1 0.75000000 0.04281700 0.62244100 1 N N17 1 0.25000000 0.95718300 0.37755900 1 N N18 1 0.25000000 0.54281700 0.87755900 1 N N19 1 0.75000000 0.18346300 0.21292700 1 Cl Cl20 1 0.75000000 0.84738200 0.06117000 1 Cl Cl21 1 0.25000000 0.34738200 0.43883000 1 Cl Cl22 1 0.25000000 0.15261800 0.93883000 1 Cl Cl23 1 0.75000000 0.65261800 0.56117000 1 " 619545,mp-619545,False,0.01996842854166303,-1.5773457000000006,1997,"# generated using pymatgen data_CuMoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35824965 _cell_length_b 8.17341460 _cell_length_c 9.92916910 _cell_angle_alpha 104.34520838 _cell_angle_beta 103.17688163 _cell_angle_gamma 94.72394132 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuMoO4 _chemical_formula_sum 'Cu6 Mo6 O24' _cell_volume 481.45331759 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.90389900 0.80397000 0.99420300 1 Cu Cu1 1 0.42749700 0.52766600 0.33409300 1 Cu Cu2 1 0.09610100 0.19603000 0.00579700 1 Cu Cu3 1 0.72045200 0.23315800 0.43471300 1 Cu Cu4 1 0.57250300 0.47233400 0.66590700 1 Cu Cu5 1 0.27954800 0.76684200 0.56528700 1 Mo Mo6 1 0.41544400 0.87878800 0.11097200 1 Mo Mo7 1 0.06998800 0.53974500 0.77593200 1 Mo Mo8 1 0.58455600 0.12121200 0.88902800 1 Mo Mo9 1 0.78497000 0.87732500 0.64970200 1 Mo Mo10 1 0.21503000 0.12267500 0.35029800 1 Mo Mo11 1 0.93001200 0.46025500 0.22406800 1 O O12 1 0.17634900 0.75626600 0.93990700 1 O O13 1 0.20899600 0.34561100 0.19762400 1 O O14 1 0.87464700 0.03091800 0.84636600 1 O O15 1 0.54688600 0.28352800 0.80742200 1 O O16 1 0.10617400 0.39717900 0.87972100 1 O O17 1 0.30510900 0.54208100 0.70392700 1 O O18 1 0.50463300 0.07500900 0.27298600 1 O O19 1 0.55793000 0.70315500 0.52316000 1 O O20 1 0.79406400 0.02277900 0.55007400 1 O O21 1 0.20593600 0.97722100 0.44992600 1 O O22 1 0.82365100 0.24373400 0.06009300 1 O O23 1 0.97241300 0.22316600 0.35923600 1 O O24 1 0.15859600 0.58705500 0.38515800 1 O O25 1 0.79100400 0.65438900 0.80237600 1 O O26 1 0.12535300 0.96908200 0.15363400 1 O O27 1 0.89382600 0.60282100 0.12027900 1 O O28 1 0.44207000 0.29684500 0.47684000 1 O O29 1 0.69489100 0.45791900 0.29607300 1 O O30 1 0.02758700 0.77683400 0.64076400 1 O O31 1 0.49536600 0.92499100 0.72701400 1 O O32 1 0.45311400 0.71647200 0.19257800 1 O O33 1 0.84140400 0.41294500 0.61484200 1 O O34 1 0.63863200 0.88867100 0.02517000 1 O O35 1 0.36136800 0.11132900 0.97483000 1 " 619206,mp-619206,False,0.10630186354166682,-0.42503054861111106,1997,"# generated using pymatgen data_SrCa2In2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58795845 _cell_length_b 6.58795845 _cell_length_c 14.17781900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.40093429 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCa2In2Ge _chemical_formula_sum 'Sr2 Ca4 In4 Ge2' _cell_volume 424.33929958 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33925000 0.66075000 0.25000000 1 Sr Sr1 1 0.66075000 0.33925000 0.75000000 1 Ca Ca2 1 0.62956900 0.37043100 0.40486600 1 Ca Ca3 1 0.62956900 0.37043100 0.09513400 1 Ca Ca4 1 0.37043100 0.62956900 0.59513400 1 Ca Ca5 1 0.37043100 0.62956900 0.90486600 1 In In6 1 0.08484400 0.91515600 0.58061100 1 In In7 1 0.91515600 0.08484400 0.41938900 1 In In8 1 0.91515600 0.08484400 0.08061100 1 In In9 1 0.08484400 0.91515600 0.91938900 1 Ge Ge10 1 0.05924700 0.94075300 0.25000000 1 Ge Ge11 1 0.94075300 0.05924700 0.75000000 1 " 554917,mp-554917,False,0.0,-2.5293587246296294,1997,"# generated using pymatgen data_LiSn2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.55016057 _cell_length_b 8.56403476 _cell_length_c 9.02612085 _cell_angle_alpha 118.04231463 _cell_angle_beta 90.30425805 _cell_angle_gamma 119.49173495 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn2(PO4)3 _chemical_formula_sum 'Li2 Sn4 P6 O24' _cell_volume 483.03824590 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.77312100 0.24773000 0.42374700 1 Li Li1 1 0.22687900 0.75227000 0.57625300 1 Sn Sn2 1 0.64484800 0.79373200 0.44104400 1 Sn Sn3 1 0.86414900 0.21015400 0.06673600 1 Sn Sn4 1 0.13585100 0.78984600 0.93326400 1 Sn Sn5 1 0.35515200 0.20626800 0.55895600 1 P P6 1 0.03910900 0.00656600 0.75268800 1 P P7 1 0.46315300 0.71710300 0.75011500 1 P P8 1 0.96089100 0.99343400 0.24731200 1 P P9 1 0.53684700 0.28289700 0.24988500 1 P P10 1 0.74967500 0.29138100 0.74568800 1 P P11 1 0.25032500 0.70861900 0.25431200 1 O O12 1 0.25368600 0.88158700 0.43005900 1 O O13 1 0.82909400 0.83839300 0.29891600 1 O O14 1 0.88430300 0.12623400 0.24729000 1 O O15 1 0.73563000 0.33618200 0.23320300 1 O O16 1 0.38073800 0.08847000 0.07642300 1 O O17 1 0.74631400 0.11841300 0.56994100 1 O O18 1 0.26437000 0.66381800 0.76679700 1 O O19 1 0.16272100 0.15594600 0.37780200 1 O O20 1 0.61926200 0.91153000 0.92357700 1 O O21 1 0.55203500 0.25219900 0.73399800 1 O O22 1 0.96154700 0.86088000 0.05893900 1 O O23 1 0.03845300 0.13912000 0.94106100 1 O O24 1 0.83727900 0.84405400 0.62219800 1 O O25 1 0.44796500 0.74780100 0.26600200 1 O O26 1 0.17090600 0.16160700 0.70108400 1 O O27 1 0.11024400 0.50075700 0.24801700 1 O O28 1 0.47828400 0.52860600 0.69731200 1 O O29 1 0.47043400 0.76512800 0.60109700 1 O O30 1 0.88975600 0.49924300 0.75198300 1 O O31 1 0.11569700 0.87376600 0.75271000 1 O O32 1 0.52171600 0.47139400 0.30268800 1 O O33 1 0.52956600 0.23487200 0.39890300 1 O O34 1 0.81591900 0.29867200 0.90696200 1 O O35 1 0.18408100 0.70132800 0.09303800 1 " 4078,mp-4078,False,0.0,-3.1982540236805566,1997,"# generated using pymatgen data_La2SO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54978315 _cell_length_b 7.54978315 _cell_length_c 8.44847165 _cell_angle_alpha 73.55651080 _cell_angle_beta 73.55651080 _cell_angle_gamma 33.22042833 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2SO6 _chemical_formula_sum 'La4 S2 O12' _cell_volume 252.05293135 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.32697300 0.33707100 0.08369900 1 La La1 1 0.66292900 0.67302700 0.41630100 1 La La2 1 0.33707100 0.32697300 0.58369900 1 La La3 1 0.67302700 0.66292900 0.91630100 1 S S4 1 0.94027100 0.05972900 0.75000000 1 S S5 1 0.05972900 0.94027100 0.25000000 1 O O6 1 0.95689900 0.22133000 0.20604300 1 O O7 1 0.77867000 0.04310100 0.29395700 1 O O8 1 0.04310100 0.77867000 0.79395700 1 O O9 1 0.22133000 0.95689900 0.70604300 1 O O10 1 0.26101800 0.23419100 0.87607800 1 O O11 1 0.76580900 0.73898200 0.62392200 1 O O12 1 0.73757100 0.26376200 0.60592500 1 O O13 1 0.23419100 0.26101800 0.37607800 1 O O14 1 0.26376200 0.73757100 0.10592500 1 O O15 1 0.73898200 0.76580900 0.12392200 1 O O16 1 0.73623800 0.26242900 0.89407500 1 O O17 1 0.26242900 0.73623800 0.39407500 1 " 581987,mp-581987,False,0.005472387360248909,-0.24392264586956527,1997,"# generated using pymatgen data_Dy(Zn10Rh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.23924136 _cell_length_b 10.23924136 _cell_length_c 10.23924136 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(Zn10Rh)2 _chemical_formula_sum 'Dy2 Zn40 Rh4' _cell_volume 759.08138827 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.75000000 0.75000000 0.75000000 1 Dy Dy1 1 0.50000000 0.50000000 0.50000000 1 Zn Zn2 1 0.56838300 0.30118600 0.30118600 1 Zn Zn3 1 0.42075600 0.94881400 0.68161700 1 Zn Zn4 1 0.94881400 0.68161700 0.42075600 1 Zn Zn5 1 0.94881400 0.42075600 0.94881400 1 Zn Zn6 1 0.94881400 0.94881400 0.68161700 1 Zn Zn7 1 0.30118600 0.82924400 0.56838300 1 Zn Zn8 1 0.62500000 0.12500000 0.62500000 1 Zn Zn9 1 0.82924400 0.30118600 0.30118600 1 Zn Zn10 1 0.13793900 0.13793900 0.86206100 1 Zn Zn11 1 0.56838300 0.82924400 0.30118600 1 Zn Zn12 1 0.62500000 0.62500000 0.12500000 1 Zn Zn13 1 0.38793900 0.11206100 0.38793900 1 Zn Zn14 1 0.38793900 0.11206100 0.11206100 1 Zn Zn15 1 0.86206100 0.13793900 0.13793900 1 Zn Zn16 1 0.38793900 0.38793900 0.11206100 1 Zn Zn17 1 0.94881400 0.42075600 0.68161700 1 Zn Zn18 1 0.11206100 0.38793900 0.38793900 1 Zn Zn19 1 0.68161700 0.42075600 0.94881400 1 Zn Zn20 1 0.42075600 0.94881400 0.94881400 1 Zn Zn21 1 0.82924400 0.30118600 0.56838300 1 Zn Zn22 1 0.94881400 0.68161700 0.94881400 1 Zn Zn23 1 0.30118600 0.56838300 0.82924400 1 Zn Zn24 1 0.42075600 0.68161700 0.94881400 1 Zn Zn25 1 0.13793900 0.86206100 0.86206100 1 Zn Zn26 1 0.68161700 0.94881400 0.94881400 1 Zn Zn27 1 0.82924400 0.56838300 0.30118600 1 Zn Zn28 1 0.68161700 0.94881400 0.42075600 1 Zn Zn29 1 0.12500000 0.62500000 0.62500000 1 Zn Zn30 1 0.30118600 0.30118600 0.56838300 1 Zn Zn31 1 0.86206100 0.86206100 0.13793900 1 Zn Zn32 1 0.86206100 0.13793900 0.86206100 1 Zn Zn33 1 0.30118600 0.82924400 0.30118600 1 Zn Zn34 1 0.11206100 0.38793900 0.11206100 1 Zn Zn35 1 0.11206100 0.11206100 0.38793900 1 Zn Zn36 1 0.30118600 0.30118600 0.82924400 1 Zn Zn37 1 0.13793900 0.86206100 0.13793900 1 Zn Zn38 1 0.62500000 0.62500000 0.62500000 1 Zn Zn39 1 0.30118600 0.56838300 0.30118600 1 Zn Zn40 1 0.94881400 0.94881400 0.42075600 1 Zn Zn41 1 0.56838300 0.30118600 0.82924400 1 Rh Rh42 1 0.12500000 0.12500000 0.12500000 1 Rh Rh43 1 0.62500000 0.12500000 0.12500000 1 Rh Rh44 1 0.12500000 0.62500000 0.12500000 1 Rh Rh45 1 0.12500000 0.12500000 0.62500000 1 " 569869,mp-569869,False,0.001586040795462651,-2.2705028619696965,1997,"# generated using pymatgen data_Sr(AlCl4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.34183146 _cell_length_b 13.34183146 _cell_length_c 13.34183146 _cell_angle_alpha 128.26179400 _cell_angle_beta 128.26179400 _cell_angle_gamma 76.20131446 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(AlCl4)2 _chemical_formula_sum 'Sr4 Al8 Cl32' _cell_volume 1423.13090693 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.50000000 1 Sr Sr1 1 0.25000000 0.25000000 0.00000000 1 Sr Sr2 1 0.75000000 0.75000000 0.00000000 1 Sr Sr3 1 0.00000000 0.50000000 0.50000000 1 Al Al4 1 0.12500000 0.33814600 0.71314600 1 Al Al5 1 0.62500000 0.91185400 0.78685400 1 Al Al6 1 0.66185400 0.37500000 0.78685400 1 Al Al7 1 0.62500000 0.41185400 0.28685400 1 Al Al8 1 0.58814600 0.87500000 0.21314600 1 Al Al9 1 0.08814600 0.87500000 0.71314600 1 Al Al10 1 0.16185400 0.37500000 0.28685400 1 Al Al11 1 0.12500000 0.83814600 0.21314600 1 Cl Cl12 1 0.54019700 0.22325200 0.18383500 1 Cl Cl13 1 0.97325200 0.28941700 0.18305500 1 Cl Cl14 1 0.27674800 0.95980300 0.81616500 1 Cl Cl15 1 0.64363800 0.45980300 0.68305500 1 Cl Cl16 1 0.79088800 0.52527000 0.54264800 1 Cl Cl17 1 0.70980300 0.39363800 0.18305500 1 Cl Cl18 1 0.95911200 0.72473000 0.95735200 1 Cl Cl19 1 0.76737800 0.00176000 0.04264800 1 Cl Cl20 1 0.27527000 0.23262300 0.23438300 1 Cl Cl21 1 0.97473000 0.70911200 0.45735200 1 Cl Cl22 1 0.10636200 0.79019700 0.81694500 1 Cl Cl23 1 0.99824000 0.04088800 0.76561700 1 Cl Cl24 1 0.29088800 0.74824000 0.26561700 1 Cl Cl25 1 0.04019700 0.85636200 0.31694500 1 Cl Cl26 1 0.47325200 0.29019700 0.68383500 1 Cl Cl27 1 0.77674800 0.96058300 0.31694500 1 Cl Cl28 1 0.45911200 0.50176000 0.23438300 1 Cl Cl29 1 0.48262300 0.02527000 0.73438300 1 Cl Cl30 1 0.47473000 0.01737800 0.26561700 1 Cl Cl31 1 0.21058300 0.52674800 0.81694500 1 Cl Cl32 1 0.71058300 0.89363800 0.68383500 1 Cl Cl33 1 0.25176000 0.51737700 0.54264800 1 Cl Cl34 1 0.60636200 0.78941700 0.31616500 1 Cl Cl35 1 0.75176000 0.20911200 0.73438300 1 Cl Cl36 1 0.49824000 0.73262300 0.95735200 1 Cl Cl37 1 0.03941700 0.35636200 0.81616500 1 Cl Cl38 1 0.53941700 0.72325200 0.68305500 1 Cl Cl39 1 0.26737800 0.22473000 0.76561700 1 Cl Cl40 1 0.14363800 0.46058300 0.18383500 1 Cl Cl41 1 0.77527000 0.54088800 0.04264800 1 Cl Cl42 1 0.20980300 0.02674800 0.31616500 1 Cl Cl43 1 0.98262300 0.24824000 0.45735200 1 " 3597,mp-3597,False,0.0066173323333345024,-2.1816050769999995,1997,"# generated using pymatgen data_BaRuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81647242 _cell_length_b 5.81647242 _cell_length_c 9.62493100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000480 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaRuO3 _chemical_formula_sum 'Ba4 Ru4 O12' _cell_volume 281.99900897 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.75000000 1 Ba Ba1 1 0.33333300 0.66666700 0.25000000 1 Ba Ba2 1 0.00000000 0.00000000 0.50000000 1 Ba Ba3 1 0.00000000 0.00000000 0.00000000 1 Ru Ru4 1 0.66666700 0.33333300 0.38307500 1 Ru Ru5 1 0.33333300 0.66666700 0.88307500 1 Ru Ru6 1 0.33333300 0.66666700 0.61692500 1 Ru Ru7 1 0.66666700 0.33333300 0.11692500 1 O O8 1 0.64389500 0.82194800 0.75000000 1 O O9 1 0.82194800 0.64389500 0.25000000 1 O O10 1 0.82194800 0.17805200 0.25000000 1 O O11 1 0.17805200 0.82194800 0.75000000 1 O O12 1 0.17805200 0.35610500 0.75000000 1 O O13 1 0.35610500 0.17805200 0.25000000 1 O O14 1 0.50000000 0.50000000 0.50000000 1 O O15 1 0.00000000 0.50000000 0.00000000 1 O O16 1 0.50000000 0.50000000 0.00000000 1 O O17 1 0.00000000 0.50000000 0.50000000 1 O O18 1 0.50000000 0.00000000 0.50000000 1 O O19 1 0.50000000 0.00000000 0.00000000 1 " 556500,mp-556500,False,0.0,-0.930484742142857,1997,"# generated using pymatgen data_NClOF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01942949 _cell_length_b 7.01942949 _cell_length_c 7.01942949 _cell_angle_alpha 127.92200107 _cell_angle_beta 127.92200107 _cell_angle_gamma 76.75141734 _symmetry_Int_Tables_number 1 _chemical_formula_structural NClOF4 _chemical_formula_sum 'N2 Cl2 O2 F8' _cell_volume 209.00303573 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.32921400 0.32921400 0.00000000 1 N N1 1 0.82921400 0.82921400 0.00000000 1 Cl Cl2 1 0.50005300 0.00005300 0.50000000 1 Cl Cl3 1 0.00005300 0.50005300 0.50000000 1 O O4 1 0.72857100 0.72857100 0.00000000 1 O O5 1 0.22857100 0.22857100 0.00000000 1 F F6 1 0.97058000 0.75559600 0.50000000 1 F F7 1 0.53476800 0.03476800 0.81305100 1 F F8 1 0.25559600 0.47058000 0.50000000 1 F F9 1 0.03476800 0.22171700 0.50000000 1 F F10 1 0.47058000 0.97058000 0.21498400 1 F F11 1 0.72171700 0.53476800 0.50000000 1 F F12 1 0.75559600 0.25559600 0.78501600 1 F F13 1 0.22171700 0.72171700 0.18694900 1 " 619101,mp-619101,False,0.008189876749999492,-0.14537981117241416,1997,"# generated using pymatgen data_Cs6ZnGe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.34799759 _cell_length_b 13.47222170 _cell_length_c 12.89120645 _cell_angle_alpha 76.61184577 _cell_angle_beta 53.29220810 _cell_angle_gamma 50.09594613 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs6ZnGe8 _chemical_formula_sum 'Cs18 Zn3 Ge24' _cell_volume 1692.00022366 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.60593300 0.05620000 0.39406700 1 Cs Cs1 1 0.55763100 0.80432400 0.15162200 1 Cs Cs2 1 0.22505800 0.43317800 0.15643100 1 Cs Cs3 1 0.27176200 0.09472300 0.72823800 1 Cs Cs4 1 0.84837800 0.51357800 0.44236900 1 Cs Cs5 1 0.67803900 0.32196100 0.61626800 1 Cs Cs6 1 0.90527700 0.72823800 0.09472300 1 Cs Cs7 1 0.08891100 0.91108900 0.91108900 1 Cs Cs8 1 0.75757200 0.24242800 0.24242800 1 Cs Cs9 1 0.01052500 0.98947500 0.61660300 1 Cs Cs10 1 0.84356900 0.81466800 0.77494200 1 Cs Cs11 1 0.38339700 0.61660300 0.98947500 1 Cs Cs12 1 0.18533200 0.15643100 0.43317800 1 Cs Cs13 1 0.48642200 0.15162200 0.80432400 1 Cs Cs14 1 0.94380000 0.39406700 0.05620000 1 Cs Cs15 1 0.19567600 0.44236900 0.51357800 1 Cs Cs16 1 0.38373200 0.61626800 0.32196100 1 Cs Cs17 1 0.56682200 0.77494200 0.81466800 1 Zn Zn18 1 0.04910600 0.95089400 0.28448700 1 Zn Zn19 1 0.38618700 0.61381300 0.61381300 1 Zn Zn20 1 0.71551300 0.28448700 0.95089400 1 Ge Ge21 1 0.25684600 0.92914000 0.20228300 1 Ge Ge22 1 0.82919100 0.98338400 0.48652600 1 Ge Ge23 1 0.94120800 0.24618700 0.83499200 1 Ge Ge24 1 0.87270500 0.76659400 0.46205500 1 Ge Ge25 1 0.20397100 0.43710000 0.79602900 1 Ge Ge26 1 0.17024300 0.64376800 0.71051000 1 Ge Ge27 1 0.41312100 0.39945800 0.58687900 1 Ge Ge28 1 0.89864600 0.46205500 0.76659400 1 Ge Ge29 1 0.75381300 0.05879200 0.02238700 1 Ge Ge30 1 0.23340600 0.12729500 0.10135400 1 Ge Ge31 1 0.16500800 0.02238700 0.05879200 1 Ge Ge32 1 0.53794500 0.10135400 0.12729500 1 Ge Ge33 1 0.70089900 0.48652600 0.98338400 1 Ge Ge34 1 0.47547900 0.71051000 0.64376800 1 Ge Ge35 1 0.79771700 0.38826900 0.74315400 1 Ge Ge36 1 0.35623200 0.82975700 0.52452100 1 Ge Ge37 1 0.28949000 0.52452100 0.82975700 1 Ge Ge38 1 0.61173100 0.20228300 0.92914000 1 Ge Ge39 1 0.60054200 0.58687900 0.39945800 1 Ge Ge40 1 0.97761300 0.83499200 0.24618700 1 Ge Ge41 1 0.56290000 0.79602900 0.43710000 1 Ge Ge42 1 0.01661600 0.17080900 0.29910100 1 Ge Ge43 1 0.07086000 0.74315400 0.38826900 1 Ge Ge44 1 0.51347400 0.29910100 0.17080900 1 " 690794,mp-690794,False,0.0,-0.7452424483333329,1997,"# generated using pymatgen data_Sr2HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71813875 _cell_length_b 6.71813875 _cell_length_c 6.71813921 _cell_angle_alpha 33.08666828 _cell_angle_beta 33.08666828 _cell_angle_gamma 33.08667201 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2HN _chemical_formula_sum 'Sr2 H1 N1' _cell_volume 80.42541128 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.76143300 0.76143300 0.76143300 1 Sr Sr1 1 0.23856700 0.23856700 0.23856700 1 H H2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.50000000 0.50000000 0.50000000 1 " 1202252,mp-1202252,False,0.004936482619049443,-1.585150059285714,1997,"# generated using pymatgen data_CaZn2(H5O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.07487200 _cell_length_b 5.96656300 _cell_length_c 6.48817289 _cell_angle_alpha 77.62207832 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZn2(H5O4)2 _chemical_formula_sum 'Ca2 Zn4 H20 O16' _cell_volume 418.76558359 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.66658800 0.34325700 0.53055100 1 Zn Zn3 1 0.16658800 0.15674300 0.46944900 1 Zn Zn4 1 0.33341200 0.65674300 0.46944900 1 Zn Zn5 1 0.83341200 0.84325700 0.53055100 1 H H6 1 0.60956600 0.73180000 0.53015100 1 H H7 1 0.10956600 0.76820000 0.46984900 1 H H8 1 0.39043400 0.26820000 0.46984900 1 H H9 1 0.89043400 0.23180000 0.53015100 1 H H10 1 0.55438700 0.11226800 0.32422000 1 H H11 1 0.05438700 0.38773200 0.67578000 1 H H12 1 0.44561300 0.88773200 0.67578000 1 H H13 1 0.94561300 0.61226800 0.32422000 1 H H14 1 0.61206200 0.10913700 0.88070700 1 H H15 1 0.11206200 0.39086300 0.11929300 1 H H16 1 0.38793800 0.89086300 0.11929300 1 H H17 1 0.88793800 0.60913700 0.88070700 1 H H18 1 0.66920400 0.74942700 0.19060400 1 H H19 1 0.16920400 0.75057300 0.80939600 1 H H20 1 0.33079600 0.25057300 0.80939600 1 H H21 1 0.83079600 0.24942700 0.19060400 1 H H22 1 0.73679300 0.76514000 0.96612500 1 H H23 1 0.23679300 0.73486000 0.03387500 1 H H24 1 0.26320700 0.23486000 0.03387500 1 H H25 1 0.76320700 0.26514000 0.96612500 1 O O26 1 0.68314600 0.68994700 0.45821200 1 O O27 1 0.18314600 0.81005300 0.54178800 1 O O28 1 0.31685400 0.31005300 0.54178800 1 O O29 1 0.81685400 0.18994700 0.45821200 1 O O30 1 0.53852200 0.26798100 0.34226600 1 O O31 1 0.03852200 0.23201900 0.65773400 1 O O32 1 0.46147800 0.73201900 0.65773400 1 O O33 1 0.96147800 0.76798100 0.34226600 1 O O34 1 0.62855000 0.27380500 0.83436900 1 O O35 1 0.12855000 0.22619500 0.16563100 1 O O36 1 0.37145000 0.72619500 0.16563100 1 O O37 1 0.87145000 0.77380500 0.83436900 1 O O38 1 0.65529800 0.76688100 0.03494200 1 O O39 1 0.15529800 0.73311900 0.96505800 1 O O40 1 0.34470200 0.23311900 0.96505800 1 O O41 1 0.84470200 0.26688100 0.03494200 1 " 20752,mp-20752,False,0.0,-0.34847980045454496,1997,"# generated using pymatgen data_Ce(Sn3Ru2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96259481 _cell_length_b 6.96259481 _cell_length_c 6.96259481 _cell_angle_alpha 120.24926319 _cell_angle_beta 120.24926319 _cell_angle_gamma 89.56880298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce(Sn3Ru2)2 _chemical_formula_sum 'Ce1 Sn6 Ru4' _cell_volume 237.76377938 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.50000000 0.00000000 0.50000000 1 Sn Sn2 1 0.53017300 0.87966400 0.00000000 1 Sn Sn3 1 0.12033600 0.12033600 0.65050800 1 Sn Sn4 1 0.46982700 0.46982700 0.34949200 1 Sn Sn5 1 0.87966400 0.53017300 0.00000000 1 Sn Sn6 1 0.00000000 0.50000000 0.50000000 1 Ru Ru7 1 0.59950700 0.24737000 0.00000000 1 Ru Ru8 1 0.24737000 0.59950700 0.00000000 1 Ru Ru9 1 0.40049300 0.40049300 0.64786200 1 Ru Ru10 1 0.75263000 0.75263000 0.35213800 1 " 10616,mp-10616,False,0.0,-0.9467169327777777,1997,"# generated using pymatgen data_BaLiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55516422 _cell_length_b 4.55516422 _cell_length_c 4.62038800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000324 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLiAs _chemical_formula_sum 'Ba1 Li1 As1' _cell_volume 83.02657873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 As As2 1 0.33333300 0.66666700 0.50000000 1 " 10615,mp-10615,False,0.03329414666667008,-0.876838105555556,1997,"# generated using pymatgen data_BaLiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43349586 _cell_length_b 4.43349586 _cell_length_c 4.52694600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999789 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLiP _chemical_formula_sum 'Ba1 Li1 P1' _cell_volume 77.05992272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 P P2 1 0.33333300 0.66666700 0.50000000 1 " 561011,mp-561011,False,0.0,-3.4770741189743593,1997,"# generated using pymatgen data_Li2Ta2(OF2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67194075 _cell_length_b 5.67194075 _cell_length_c 21.27847600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000880 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ta2(OF2)3 _chemical_formula_sum 'Li6 Ta6 O9 F18' _cell_volume 592.83588583 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.44700300 0.45286800 0.14199300 1 Li Li1 1 0.99413600 0.54713200 0.52467300 1 Li Li2 1 0.45286800 0.44700300 0.85800700 1 Li Li3 1 0.54713200 0.99413600 0.47532700 1 Li Li4 1 0.55299700 0.00586400 0.19134000 1 Li Li5 1 0.00586400 0.55299700 0.80866000 1 Ta Ta6 1 0.78006400 0.11205000 0.04558800 1 Ta Ta7 1 0.66801400 0.88795000 0.62107900 1 Ta Ta8 1 0.21993600 0.33198600 0.28774600 1 Ta Ta9 1 0.88795000 0.66801400 0.37892100 1 Ta Ta10 1 0.33198600 0.21993600 0.71225400 1 Ta Ta11 1 0.11205000 0.78006400 0.95441200 1 O O12 1 0.09795200 0.00000000 0.33333300 1 O O13 1 0.90204800 0.90204800 0.00000000 1 O O14 1 0.50628400 0.58074700 0.67512900 1 O O15 1 0.58074700 0.50628400 0.32487100 1 O O16 1 0.41925300 0.92553700 0.00846300 1 O O17 1 0.00000000 0.09795200 0.66666700 1 O O18 1 0.92553700 0.41925300 0.99153700 1 O O19 1 0.07446300 0.49371600 0.34179600 1 O O20 1 0.49371600 0.07446300 0.65820400 1 F F21 1 0.36304100 0.70614800 0.55799400 1 F F22 1 0.15852400 0.87926100 0.76179300 1 F F23 1 0.27926400 0.12073900 0.90487400 1 F F24 1 0.83248200 0.63499600 0.88321500 1 F F25 1 0.65689300 0.29385200 0.10867300 1 F F26 1 0.63499600 0.83248200 0.11678500 1 F F27 1 0.19748600 0.36500400 0.78345200 1 F F28 1 0.16751800 0.80251400 0.45011800 1 F F29 1 0.63695900 0.34310700 0.77533900 1 F F30 1 0.72073600 0.84147600 0.42846000 1 F F31 1 0.36500400 0.19748600 0.21654800 1 F F32 1 0.12073900 0.27926400 0.09512600 1 F F33 1 0.87926100 0.15852400 0.23820700 1 F F34 1 0.34310700 0.63695900 0.22466100 1 F F35 1 0.29385200 0.65689300 0.89132700 1 F F36 1 0.70614800 0.36304100 0.44200600 1 F F37 1 0.80251400 0.16751800 0.54988200 1 F F38 1 0.84147600 0.72073600 0.57154000 1 " 2254,mp-2254,False,0.016887040749998583,-3.4096639672499998,1997,"# generated using pymatgen data_Al2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88643100 _cell_length_b 8.39683800 _cell_length_c 9.02480000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2O3 _chemical_formula_sum 'Al16 O24' _cell_volume 370.29268367 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.67613300 0.15242900 0.20686800 1 Al Al1 1 0.82386700 0.65242900 0.70686800 1 Al Al2 1 0.68340100 0.83989500 0.01602200 1 Al Al3 1 0.81659900 0.33989500 0.51602200 1 Al Al4 1 0.31659900 0.16010500 0.51602200 1 Al Al5 1 0.17235300 0.03096000 0.00615100 1 Al Al6 1 0.68553700 0.15388500 0.79470700 1 Al Al7 1 0.18553700 0.34611500 0.79470700 1 Al Al8 1 0.31446300 0.84611500 0.29470700 1 Al Al9 1 0.82764700 0.96904000 0.50615100 1 Al Al10 1 0.67235300 0.46904000 0.00615100 1 Al Al11 1 0.17613300 0.34757100 0.20686800 1 Al Al12 1 0.32386700 0.84757100 0.70686800 1 Al Al13 1 0.81446300 0.65388500 0.29470700 1 Al Al14 1 0.32764700 0.53096000 0.50615100 1 Al Al15 1 0.18340100 0.66010500 0.01602200 1 O O16 1 0.97724800 0.51171500 0.14172500 1 O O17 1 0.34312200 0.83905100 0.90574200 1 O O18 1 0.02076600 0.82395600 0.13487100 1 O O19 1 0.48246800 0.66865900 0.64752600 1 O O20 1 0.84312200 0.66094900 0.90574200 1 O O21 1 0.34247800 0.16864700 0.88013200 1 O O22 1 0.97923400 0.17604400 0.63487100 1 O O23 1 0.15687800 0.33905100 0.40574200 1 O O24 1 0.98246800 0.83134100 0.64752600 1 O O25 1 0.52076600 0.67604400 0.13487100 1 O O26 1 0.52275200 0.01171500 0.64172500 1 O O27 1 0.65687800 0.16094900 0.40574200 1 O O28 1 0.65781100 0.50134000 0.41235500 1 O O29 1 0.51753200 0.33134100 0.14752600 1 O O30 1 0.01753200 0.16865900 0.14752600 1 O O31 1 0.02275200 0.48828500 0.64172500 1 O O32 1 0.15781100 0.99866000 0.41235500 1 O O33 1 0.15752200 0.66864700 0.38013200 1 O O34 1 0.47923400 0.32395600 0.63487100 1 O O35 1 0.65752200 0.83135300 0.38013200 1 O O36 1 0.47724800 0.98828500 0.14172500 1 O O37 1 0.84218900 0.00134000 0.91235500 1 O O38 1 0.34218900 0.49866000 0.91235500 1 O O39 1 0.84247800 0.33135300 0.88013200 1 " 1203389,mp-1203389,False,0.17366465448369972,-2.5379072555797095,1997,"# generated using pymatgen data_Ba2Ca(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.61736100 _cell_length_b 5.48168300 _cell_length_c 12.87773869 _cell_angle_alpha 79.75307669 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ca(PO4)4 _chemical_formula_sum 'Ba4 Ca2 P8 O32' _cell_volume 737.54306923 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.34592100 0.13591600 0.16864100 1 Ba Ba1 1 0.84592100 0.86408400 0.33135900 1 Ba Ba2 1 0.65407900 0.86408400 0.83135900 1 Ba Ba3 1 0.15407900 0.13591600 0.66864100 1 Ca Ca4 1 0.00000000 0.00000000 0.00000000 1 Ca Ca5 1 0.50000000 0.00000000 0.50000000 1 P P6 1 0.19097700 0.76277300 0.44745700 1 P P7 1 0.69097700 0.23722700 0.05254300 1 P P8 1 0.80902300 0.23722700 0.55254300 1 P P9 1 0.30902300 0.76277300 0.94745700 1 P P10 1 0.51442100 0.58451100 0.30003600 1 P P11 1 0.01442100 0.41548900 0.19996400 1 P P12 1 0.48557900 0.41548900 0.69996400 1 P P13 1 0.98557900 0.58451100 0.80003600 1 O O14 1 0.21137500 0.84300300 0.32746800 1 O O15 1 0.71137500 0.15699700 0.17253200 1 O O16 1 0.78862500 0.15699700 0.67253200 1 O O17 1 0.28862500 0.84300300 0.82746800 1 O O18 1 0.21745700 0.48553900 0.48697600 1 O O19 1 0.71745700 0.51446100 0.01302400 1 O O20 1 0.78254300 0.51446100 0.51302400 1 O O21 1 0.28254300 0.48553900 0.98697600 1 O O22 1 0.65486700 0.55667900 0.26885000 1 O O23 1 0.15486700 0.44332100 0.23115000 1 O O24 1 0.34513300 0.44332100 0.73115000 1 O O25 1 0.84513300 0.55667900 0.76885000 1 O O26 1 0.04838500 0.79089200 0.47125400 1 O O27 1 0.54838500 0.20910800 0.02874600 1 O O28 1 0.95161500 0.20910800 0.52874600 1 O O29 1 0.45161500 0.79089200 0.97125400 1 O O30 1 0.43410500 0.62231900 0.19779000 1 O O31 1 0.93410500 0.37768100 0.30221000 1 O O32 1 0.56589500 0.37768100 0.80221000 1 O O33 1 0.06589500 0.62231900 0.69779000 1 O O34 1 0.46977200 0.34477600 0.37037200 1 O O35 1 0.96977200 0.65522400 0.12962800 1 O O36 1 0.53022800 0.65522400 0.62962800 1 O O37 1 0.03022800 0.34477600 0.87037200 1 O O38 1 0.27476400 0.92219000 0.50651800 1 O O39 1 0.77476400 0.07781000 0.99348200 1 O O40 1 0.72523600 0.07781000 0.49348200 1 O O41 1 0.22523600 0.92219000 0.00651800 1 O O42 1 0.50847400 0.81609700 0.35168300 1 O O43 1 0.00847400 0.18390300 0.14831700 1 O O44 1 0.49152600 0.18390300 0.64831700 1 O O45 1 0.99152600 0.81609700 0.85168300 1 " 31460,mp-31460,False,0.020578627719298304,-0.27335437166666665,1997,"# generated using pymatgen data_NbCoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23193368 _cell_length_b 4.23193368 _cell_length_c 4.23193368 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCoSb _chemical_formula_sum 'Nb1 Co1 Sb1' _cell_volume 53.59219689 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.75000000 0.75000000 0.75000000 1 Sb Sb2 1 0.50000000 0.50000000 0.50000000 1 " 18193,mp-18193,False,0.0,-0.6021367659236451,1997,"# generated using pymatgen data_CsTe7Mo6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.47838721 _cell_length_b 10.47838721 _cell_length_c 10.47838737 _cell_angle_alpha 60.23290797 _cell_angle_beta 60.23290797 _cell_angle_gamma 60.23290995 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTe7Mo6 _chemical_formula_sum 'Cs2 Te14 Mo12' _cell_volume 817.80973321 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.62000800 0.62000800 0.62000800 1 Cs Cs1 1 0.37999300 0.37999300 0.37999300 1 Te Te2 1 0.42455200 0.80407000 0.16363900 1 Te Te3 1 0.16363900 0.42455200 0.80407000 1 Te Te4 1 0.80407000 0.16363900 0.42455200 1 Te Te5 1 0.57544800 0.19593000 0.83636100 1 Te Te6 1 0.83636100 0.57544800 0.19593000 1 Te Te7 1 0.19593000 0.83636100 0.57544800 1 Te Te8 1 0.63212000 0.98092800 0.24525700 1 Te Te9 1 0.24525700 0.63212000 0.98092800 1 Te Te10 1 0.98092800 0.24525700 0.63212000 1 Te Te11 1 0.36788000 0.01907200 0.75474300 1 Te Te12 1 0.75474300 0.36788000 0.01907200 1 Te Te13 1 0.01907200 0.75474300 0.36788000 1 Te Te14 1 0.77551100 0.77551100 0.77551100 1 Te Te15 1 0.22448900 0.22448900 0.22448900 1 Mo Mo16 1 0.71087400 0.88123200 0.00050100 1 Mo Mo17 1 0.00050100 0.71087400 0.88123200 1 Mo Mo18 1 0.88123200 0.00050100 0.71087400 1 Mo Mo19 1 0.28912600 0.11876800 0.99949900 1 Mo Mo20 1 0.99949900 0.28912600 0.11876800 1 Mo Mo21 1 0.11876800 0.99949900 0.28912600 1 Mo Mo22 1 0.94386500 0.81376700 0.10926900 1 Mo Mo23 1 0.10926900 0.94386500 0.81376700 1 Mo Mo24 1 0.81376700 0.10926900 0.94386500 1 Mo Mo25 1 0.05613500 0.18623300 0.89073100 1 Mo Mo26 1 0.89073100 0.05613500 0.18623300 1 Mo Mo27 1 0.18623300 0.89073100 0.05613500 1 " 556292,mp-556292,False,0.10503321760416551,-3.1072492785416674,1997,"# generated using pymatgen data_Ba2Ni2ClF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84852700 _cell_length_b 7.74774100 _cell_length_c 8.94042871 _cell_angle_alpha 73.22385828 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ni2ClF7 _chemical_formula_sum 'Ba4 Ni4 Cl2 F14' _cell_volume 387.87465358 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.66989300 0.58759900 1 Ba Ba1 1 0.25000000 0.70445100 0.07203600 1 Ba Ba2 1 0.75000000 0.33010700 0.41240100 1 Ba Ba3 1 0.75000000 0.29554900 0.92796400 1 Ni Ni4 1 0.25000000 0.17535000 0.73366000 1 Ni Ni5 1 0.75000000 0.81840900 0.82532000 1 Ni Ni6 1 0.75000000 0.82465000 0.26634000 1 Ni Ni7 1 0.25000000 0.18159100 0.17468000 1 Cl Cl8 1 0.75000000 0.88294300 0.52969300 1 Cl Cl9 1 0.25000000 0.11705700 0.47030700 1 F F10 1 0.99029700 0.63195400 0.83982900 1 F F11 1 0.75000000 0.75113400 0.06453400 1 F F12 1 0.00078700 0.99718700 0.82619600 1 F F13 1 0.49489900 0.36135600 0.65510300 1 F F14 1 0.25000000 0.24886600 0.93546600 1 F F15 1 0.00510100 0.36135600 0.65510300 1 F F16 1 0.50970300 0.63195400 0.83982900 1 F F17 1 0.00970300 0.36804600 0.16017100 1 F F18 1 0.99921300 0.00281300 0.17380400 1 F F19 1 0.50510100 0.63864400 0.34489700 1 F F20 1 0.49029700 0.36804600 0.16017100 1 F F21 1 0.49921300 0.99718700 0.82619600 1 F F22 1 0.99489900 0.63864400 0.34489700 1 F F23 1 0.50078700 0.00281300 0.17380400 1 " 1203386,mp-1203386,False,0.0,-1.2990141075833332,1997,"# generated using pymatgen data_K2H3IrNCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04124600 _cell_length_b 10.15183900 _cell_length_c 13.80273400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2H3IrNCl5 _chemical_formula_sum 'K8 H12 Ir4 N4 Cl20' _cell_volume 986.64145205 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.86885600 0.50139100 0.34675900 1 K K1 1 0.63114400 0.99860900 0.84675900 1 K K2 1 0.13114400 0.00139100 0.65324100 1 K K3 1 0.36885600 0.49860900 0.15324100 1 K K4 1 0.13114400 0.49860900 0.65324100 1 K K5 1 0.36885600 0.00139100 0.15324100 1 K K6 1 0.86885600 0.99860900 0.34675900 1 K K7 1 0.63114400 0.50139100 0.84675900 1 H H8 1 0.08098100 0.83217600 0.99586700 1 H H9 1 0.41901900 0.66782400 0.49586700 1 H H10 1 0.91901900 0.33217700 0.00413300 1 H H11 1 0.58098100 0.16782400 0.50413300 1 H H12 1 0.91901900 0.16782400 0.00413300 1 H H13 1 0.58098100 0.33217700 0.50413300 1 H H14 1 0.08098100 0.66782400 0.99586700 1 H H15 1 0.41901900 0.83217600 0.49586700 1 H H16 1 0.92239000 0.75000000 0.93212100 1 H H17 1 0.57761000 0.75000000 0.43212100 1 H H18 1 0.07761000 0.25000000 0.06787900 1 H H19 1 0.42239000 0.25000000 0.56787900 1 Ir Ir20 1 0.81361400 0.75000000 0.11413900 1 Ir Ir21 1 0.68638600 0.75000000 0.61413900 1 Ir Ir22 1 0.18638600 0.25000000 0.88586100 1 Ir Ir23 1 0.31361400 0.25000000 0.38586100 1 N N24 1 0.99491700 0.75000000 0.99668500 1 N N25 1 0.50508300 0.75000000 0.49668500 1 N N26 1 0.00508300 0.25000000 0.00331500 1 N N27 1 0.49491700 0.25000000 0.50331500 1 Cl Cl28 1 0.08529300 0.75000000 0.21534700 1 Cl Cl29 1 0.41470700 0.75000000 0.71534700 1 Cl Cl30 1 0.91470700 0.25000000 0.78465300 1 Cl Cl31 1 0.58529300 0.25000000 0.28465300 1 Cl Cl32 1 0.81700900 0.51684900 0.11094500 1 Cl Cl33 1 0.68299100 0.98315100 0.61094500 1 Cl Cl34 1 0.18299100 0.01684900 0.88905500 1 Cl Cl35 1 0.31700900 0.48315100 0.38905500 1 Cl Cl36 1 0.18299100 0.48315100 0.88905500 1 Cl Cl37 1 0.31700900 0.01684900 0.38905500 1 Cl Cl38 1 0.81700900 0.98315100 0.11094500 1 Cl Cl39 1 0.68299100 0.51684900 0.61094500 1 Cl Cl40 1 0.54788800 0.75000000 0.00656400 1 Cl Cl41 1 0.95211200 0.75000000 0.50656400 1 Cl Cl42 1 0.45211200 0.25000000 0.99343600 1 Cl Cl43 1 0.04788800 0.25000000 0.49343600 1 Cl Cl44 1 0.60746200 0.75000000 0.25386400 1 Cl Cl45 1 0.89253800 0.75000000 0.75386400 1 Cl Cl46 1 0.39253800 0.25000000 0.74613600 1 Cl Cl47 1 0.10746200 0.25000000 0.24613600 1 " 24017,mp-24017,False,0.010829366095698845,-2.682527268103448,1997,"# generated using pymatgen data_CaMnSiHO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94922800 _cell_length_b 7.32093400 _cell_length_c 8.77905600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnSiHO5 _chemical_formula_sum 'Ca4 Mn4 Si4 H4 O20' _cell_volume 382.36217575 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.51974800 0.12184800 0.32251100 1 Ca Ca1 1 0.98025200 0.87815200 0.82251100 1 Ca Ca2 1 0.48025200 0.62184800 0.17748900 1 Ca Ca3 1 0.01974800 0.37815200 0.67748900 1 Mn Mn4 1 0.74624300 0.25725400 0.99648200 1 Mn Mn5 1 0.25375700 0.75725400 0.50351800 1 Mn Mn6 1 0.75375700 0.74274600 0.49648200 1 Mn Mn7 1 0.24624300 0.24274600 0.00351800 1 Si Si8 1 0.98847800 0.36615400 0.31883800 1 Si Si9 1 0.48847800 0.13384600 0.68116200 1 Si Si10 1 0.01152200 0.86615400 0.18116200 1 Si Si11 1 0.51152200 0.63384600 0.81883800 1 H H12 1 0.47360800 0.43017900 0.52292300 1 H H13 1 0.97360800 0.06982100 0.47707700 1 H H14 1 0.52639200 0.93017900 0.97707700 1 H H15 1 0.02639200 0.56982100 0.02292300 1 O O16 1 0.73816500 0.62607900 0.70966700 1 O O17 1 0.99738300 0.89469300 0.55916300 1 O O18 1 0.50261700 0.10530700 0.05916300 1 O O19 1 0.00261700 0.39469300 0.94083700 1 O O20 1 0.76183500 0.37392100 0.20966700 1 O O21 1 0.26183500 0.12607900 0.79033300 1 O O22 1 0.23816500 0.87392100 0.29033300 1 O O23 1 0.49738300 0.60530700 0.44083700 1 O O24 1 0.49087900 0.45880500 0.93585700 1 O O25 1 0.99087900 0.04119500 0.06414300 1 O O26 1 0.50912100 0.95880500 0.56414300 1 O O27 1 0.00912100 0.54119500 0.43585700 1 O O28 1 0.07826000 0.69965300 0.05837700 1 O O29 1 0.57826000 0.80034700 0.94162300 1 O O30 1 0.22607000 0.33817600 0.22495100 1 O O31 1 0.42174000 0.30034700 0.55837700 1 O O32 1 0.27393000 0.66182400 0.72495100 1 O O33 1 0.77393000 0.83817600 0.27504900 1 O O34 1 0.72607000 0.16182400 0.77504900 1 O O35 1 0.92174000 0.19965300 0.44162300 1 " 1068795,mp-1068795,False,1.458839502000001,-0.0933940204999999,1997,"# generated using pymatgen data_NiNF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92883700 _cell_length_b 3.92883700 _cell_length_c 3.92883700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiNF3 _chemical_formula_sum 'Ni1 N1 F3' _cell_volume 60.64458569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.50000000 1 N N1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.00000000 0.50000000 0.50000000 1 F F3 1 0.50000000 0.50000000 0.00000000 1 F F4 1 0.50000000 0.00000000 0.50000000 1 " 31459,mp-31459,False,0.09846026788889084,-0.18810159500000032,1997,"# generated using pymatgen data_TaCoSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22058603 _cell_length_b 4.22058603 _cell_length_c 4.22058603 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCoSb _chemical_formula_sum 'Ta1 Co1 Sb1' _cell_volume 53.16224009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.25000000 0.25000000 0.25000000 1 Sb Sb2 1 0.50000000 0.50000000 0.50000000 1 " 568145,mp-568145,False,0.00043104000000000753,0.00043104000000000753,1997,"# generated using pymatgen data_Ar _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98759426 _cell_length_b 3.98759426 _cell_length_c 6.53839400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000425 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ar _chemical_formula_sum Ar2 _cell_volume 90.03754068 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ar Ar0 1 0.33333300 0.66666700 0.25000000 1 Ar Ar1 1 0.66666700 0.33333300 0.75000000 1 " 569494,mp-569494,False,0.0,-0.2601450104166669,1997,"# generated using pymatgen data_SmMg2Ni9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33931821 _cell_length_b 8.33931821 _cell_length_c 8.33931863 _cell_angle_alpha 33.99260583 _cell_angle_beta 33.99260583 _cell_angle_gamma 33.99260464 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMg2Ni9 _chemical_formula_sum 'Sm1 Mg2 Ni9' _cell_volume 161.58624936 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.14411000 0.14411000 0.14411000 1 Mg Mg2 1 0.85589000 0.85589000 0.85589000 1 Ni Ni3 1 0.33348500 0.33348500 0.33348500 1 Ni Ni4 1 0.41388300 0.91752400 0.41388300 1 Ni Ni5 1 0.58611700 0.58611700 0.08247600 1 Ni Ni6 1 0.91752400 0.41388300 0.41388300 1 Ni Ni7 1 0.58611700 0.08247600 0.58611700 1 Ni Ni8 1 0.66651500 0.66651500 0.66651500 1 Ni Ni9 1 0.50000000 0.50000000 0.50000000 1 Ni Ni10 1 0.08247600 0.58611700 0.58611700 1 Ni Ni11 1 0.41388300 0.41388300 0.91752400 1 " 31458,mp-31458,False,0.15207247541666646,-0.45468591277777765,1997,"# generated using pymatgen data_TiSbRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35523330 _cell_length_b 4.35523330 _cell_length_c 4.35523330 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSbRu _chemical_formula_sum 'Ti1 Sb1 Ru1' _cell_volume 58.41431316 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Ru Ru2 1 0.25000000 0.25000000 0.25000000 1 " 613839,mp-613839,False,0.07472018310344541,-0.46493449106583157,1997,"# generated using pymatgen data_Tb3(MnGe)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01295612 _cell_length_b 8.01295612 _cell_length_c 8.01295612 _cell_angle_alpha 149.97937062 _cell_angle_beta 127.87364417 _cell_angle_gamma 61.32978300 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3(MnGe)4 _chemical_formula_sum 'Tb3 Mn4 Ge4' _cell_volume 201.43288777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.12439800 0.12439800 0.00000000 1 Tb Tb1 1 0.50000000 0.00000000 0.50000000 1 Tb Tb2 1 0.87560200 0.87560200 0.00000000 1 Mn Mn3 1 0.48736200 0.67642000 0.81094200 1 Mn Mn4 1 0.13452100 0.32358000 0.81094200 1 Mn Mn5 1 0.86547900 0.67642000 0.18905800 1 Mn Mn6 1 0.51263800 0.32358000 0.18905800 1 Ge Ge7 1 0.27979100 0.77979100 0.50000000 1 Ge Ge8 1 0.19758800 0.50000000 0.69758800 1 Ge Ge9 1 0.80241200 0.50000000 0.30241200 1 Ge Ge10 1 0.72020900 0.22020900 0.50000000 1 " 29703,mp-29703,False,0.0,-1.3430378108333356,1997,"# generated using pymatgen data_BaSi7N10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77019000 _cell_length_b 6.92472000 _cell_length_c 9.69746343 _cell_angle_alpha 73.82528597 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi7N10 _chemical_formula_sum 'Ba2 Si14 N20' _cell_volume 436.63740390 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.59404700 0.28939700 0.78777500 1 Ba Ba1 1 0.40595300 0.28939700 0.28777500 1 Si Si2 1 0.86548500 0.99515300 0.46829500 1 Si Si3 1 0.13451500 0.99515300 0.96829500 1 Si Si4 1 0.87133900 0.81240700 0.77344600 1 Si Si5 1 0.12866100 0.81240700 0.27344600 1 Si Si6 1 0.11861700 0.62509000 0.57713500 1 Si Si7 1 0.88138300 0.62509000 0.07713500 1 Si Si8 1 0.10653500 0.43801600 0.88817100 1 Si Si9 1 0.89346500 0.43801600 0.38817100 1 Si Si10 1 0.12411500 0.17797200 0.65341200 1 Si Si11 1 0.87588500 0.17797200 0.15341200 1 Si Si12 1 0.47290500 0.86898100 0.63257700 1 Si Si13 1 0.52709500 0.86898100 0.13257700 1 Si Si14 1 0.47232100 0.68586000 0.94435800 1 Si Si15 1 0.52767900 0.68586000 0.44435800 1 N N16 1 0.91566200 0.03245100 0.63712200 1 N N17 1 0.08433800 0.03245100 0.13712200 1 N N18 1 0.88889100 0.21658100 0.32940700 1 N N19 1 0.11110900 0.21658100 0.82940700 1 N N20 1 0.92280400 0.40735300 0.02399900 1 N N21 1 0.07719600 0.40735300 0.52399900 1 N N22 1 0.00008000 0.61402300 0.73717100 1 N N23 1 0.99992000 0.61402300 0.23717100 1 N N24 1 0.03674700 0.82651700 0.43708800 1 N N25 1 0.96325300 0.82651700 0.93708800 1 N N26 1 0.61707500 0.77519800 0.78848300 1 N N27 1 0.38292500 0.77519800 0.28848300 1 N N28 1 0.34141900 0.07397800 0.63051100 1 N N29 1 0.65858100 0.07397800 0.13051100 1 N N30 1 0.33303400 0.48717100 0.94275300 1 N N31 1 0.66696600 0.48717100 0.44275300 1 N N32 1 0.36756400 0.89709100 0.98505900 1 N N33 1 0.63243600 0.89709100 0.48505900 1 N N34 1 0.63069600 0.65120200 0.09499700 1 N N35 1 0.36930400 0.65120200 0.59499700 1 " 21535,mp-21535,False,0.0,-2.2957888793073,1997,"# generated using pymatgen data_Mn4Be3Ge3SeO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61585000 _cell_length_b 8.61585000 _cell_length_c 8.61585000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4Be3Ge3SeO12 _chemical_formula_sum 'Mn8 Be6 Ge6 Se2 O24' _cell_volume 639.57928352 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.67392100 0.67392100 0.67392100 1 Mn Mn1 1 0.82607900 0.17392100 0.82607900 1 Mn Mn2 1 0.17392100 0.82607900 0.82607900 1 Mn Mn3 1 0.82607900 0.82607900 0.17392100 1 Mn Mn4 1 0.67392100 0.32607900 0.32607900 1 Mn Mn5 1 0.32607900 0.32607900 0.67392100 1 Mn Mn6 1 0.17392100 0.17392100 0.17392100 1 Mn Mn7 1 0.32607900 0.67392100 0.32607900 1 Be Be8 1 0.25000000 0.50000000 0.00000000 1 Be Be9 1 0.50000000 0.00000000 0.75000000 1 Be Be10 1 0.50000000 0.00000000 0.25000000 1 Be Be11 1 0.00000000 0.25000000 0.50000000 1 Be Be12 1 0.00000000 0.75000000 0.50000000 1 Be Be13 1 0.75000000 0.50000000 0.00000000 1 Ge Ge14 1 0.25000000 0.00000000 0.50000000 1 Ge Ge15 1 0.50000000 0.75000000 0.00000000 1 Ge Ge16 1 0.50000000 0.25000000 0.00000000 1 Ge Ge17 1 0.00000000 0.50000000 0.25000000 1 Ge Ge18 1 0.00000000 0.50000000 0.75000000 1 Ge Ge19 1 0.75000000 0.00000000 0.50000000 1 Se Se20 1 0.00000000 0.00000000 0.00000000 1 Se Se21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.13606000 0.85282400 0.58759900 1 O O23 1 0.63606000 0.08759900 0.35282400 1 O O24 1 0.91240100 0.64717600 0.63606000 1 O O25 1 0.08759900 0.64717600 0.36394000 1 O O26 1 0.64717600 0.63606000 0.91240100 1 O O27 1 0.35282400 0.36394000 0.91240100 1 O O28 1 0.86394000 0.85282400 0.41240100 1 O O29 1 0.86394000 0.14717600 0.58759900 1 O O30 1 0.63606000 0.91240100 0.64717600 1 O O31 1 0.14717600 0.58759900 0.86394000 1 O O32 1 0.58759900 0.13606000 0.85282400 1 O O33 1 0.58759900 0.86394000 0.14717600 1 O O34 1 0.85282400 0.41240100 0.86394000 1 O O35 1 0.41240100 0.86394000 0.85282400 1 O O36 1 0.13606000 0.14717600 0.41240100 1 O O37 1 0.36394000 0.91240100 0.35282400 1 O O38 1 0.36394000 0.08759900 0.64717600 1 O O39 1 0.85282400 0.58759900 0.13606000 1 O O40 1 0.91240100 0.35282400 0.36394000 1 O O41 1 0.64717600 0.36394000 0.08759900 1 O O42 1 0.35282400 0.63606000 0.08759900 1 O O43 1 0.41240100 0.13606000 0.14717600 1 O O44 1 0.14717600 0.41240100 0.13606000 1 O O45 1 0.08759900 0.35282400 0.63606000 1 " 774105,mp-774105,False,0.016108198508772986,-2.9108971376315784,1997,"# generated using pymatgen data_Ca5Ge3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02933200 _cell_length_b 7.05404578 _cell_length_c 11.14216201 _cell_angle_alpha 85.32196469 _cell_angle_beta 84.52656781 _cell_angle_gamma 77.49513253 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5Ge3O11 _chemical_formula_sum 'Ca10 Ge6 O22' _cell_volume 535.86567852 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00513000 0.03122200 0.24306700 1 Ca Ca1 1 0.07470500 0.45185000 0.75464200 1 Ca Ca2 1 0.45928300 0.09223500 0.76671800 1 Ca Ca3 1 0.29012300 0.70124100 0.00409900 1 Ca Ca4 1 0.31722100 0.67485800 0.49353400 1 Ca Ca5 1 0.68277900 0.32514200 0.50646600 1 Ca Ca6 1 0.70987700 0.29875900 0.99590100 1 Ca Ca7 1 0.54071700 0.90776500 0.23328200 1 Ca Ca8 1 0.92529500 0.54815000 0.24535800 1 Ca Ca9 1 0.99487000 0.96877800 0.75693300 1 Ge Ge10 1 0.20677300 0.21383100 0.01564300 1 Ge Ge11 1 0.19408200 0.18391000 0.46362500 1 Ge Ge12 1 0.45374900 0.42852000 0.26730600 1 Ge Ge13 1 0.54625100 0.57148000 0.73269400 1 Ge Ge14 1 0.80591800 0.81609000 0.53637500 1 Ge Ge15 1 0.79322700 0.78616900 0.98435700 1 O O16 1 0.16266900 0.15825700 0.62125300 1 O O17 1 0.13341000 0.15249700 0.87602500 1 O O18 1 0.36522100 0.34322000 0.42450200 1 O O19 1 0.60038500 0.22303900 0.20462900 1 O O20 1 0.02541800 0.71228000 0.60597300 1 O O21 1 0.24681900 0.58016100 0.21143000 1 O O22 1 0.71528800 0.03303200 0.61216400 1 O O23 1 0.01074200 0.68789700 0.89494300 1 O O24 1 0.70631100 0.00657000 0.89735700 1 O O25 1 0.37285200 0.36219300 0.96294200 1 O O26 1 0.40853200 0.42604700 0.66976000 1 O O27 1 0.59146800 0.57395300 0.33024000 1 O O28 1 0.62714800 0.63780700 0.03705800 1 O O29 1 0.29368900 0.99343000 0.10264300 1 O O30 1 0.98925800 0.31210300 0.10505700 1 O O31 1 0.28471200 0.96696800 0.38783600 1 O O32 1 0.75318100 0.41983900 0.78857000 1 O O33 1 0.97458200 0.28772000 0.39402700 1 O O34 1 0.39961500 0.77696100 0.79537100 1 O O35 1 0.63477900 0.65678000 0.57549800 1 O O36 1 0.86659000 0.84750300 0.12397500 1 O O37 1 0.83733100 0.84174300 0.37874700 1 " 569855,mp-569855,False,0.0,-1.303024295833333,1997,"# generated using pymatgen data_MoCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48817800 _cell_length_b 12.35762500 _cell_length_c 18.26761400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoCl5 _chemical_formula_sum 'Mo8 Cl40' _cell_volume 1464.66935308 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.90989400 0.87548000 0.85654500 1 Mo Mo1 1 0.59010600 0.37548100 0.85654500 1 Mo Mo2 1 0.40989400 0.62452000 0.14345500 1 Mo Mo3 1 0.09010600 0.12452000 0.14345500 1 Mo Mo4 1 0.09010600 0.12452000 0.35654500 1 Mo Mo5 1 0.59010600 0.37548100 0.64345500 1 Mo Mo6 1 0.90989400 0.87548000 0.64345500 1 Mo Mo7 1 0.40989400 0.62452000 0.35654500 1 Cl Cl8 1 0.63411600 0.76212900 0.65552200 1 Cl Cl9 1 0.92559500 0.23275800 0.06172900 1 Cl Cl10 1 0.13411600 0.73787100 0.15552200 1 Cl Cl11 1 0.36588400 0.23787100 0.15552200 1 Cl Cl12 1 0.18400700 0.99014500 0.84401400 1 Cl Cl13 1 0.25249300 0.01640600 0.06096300 1 Cl Cl14 1 0.07440500 0.76724200 0.93827100 1 Cl Cl15 1 0.81599300 0.00985500 0.34401400 1 Cl Cl16 1 0.31599300 0.49014500 0.84401400 1 Cl Cl17 1 0.07440500 0.76724200 0.56172900 1 Cl Cl18 1 0.93465600 0.22882200 0.25000000 1 Cl Cl19 1 0.42559500 0.26724200 0.93827100 1 Cl Cl20 1 0.75365600 0.97922400 0.75000000 1 Cl Cl21 1 0.75249300 0.48359400 0.56096300 1 Cl Cl22 1 0.36588400 0.23787100 0.34447800 1 Cl Cl23 1 0.24634400 0.02077600 0.25000000 1 Cl Cl24 1 0.74634400 0.47922400 0.75000000 1 Cl Cl25 1 0.74750700 0.98359400 0.56096300 1 Cl Cl26 1 0.24750700 0.51640600 0.06096300 1 Cl Cl27 1 0.43465600 0.27117800 0.75000000 1 Cl Cl28 1 0.25365600 0.52077600 0.25000000 1 Cl Cl29 1 0.56534400 0.72882200 0.25000000 1 Cl Cl30 1 0.86588400 0.26212900 0.84447800 1 Cl Cl31 1 0.86588400 0.26212900 0.65552200 1 Cl Cl32 1 0.74750700 0.98359400 0.93903700 1 Cl Cl33 1 0.25249300 0.01640600 0.43903700 1 Cl Cl34 1 0.92559500 0.23275800 0.43827100 1 Cl Cl35 1 0.75249300 0.48359400 0.93903700 1 Cl Cl36 1 0.81599300 0.00985500 0.15598600 1 Cl Cl37 1 0.06534400 0.77117800 0.75000000 1 Cl Cl38 1 0.42559500 0.26724200 0.56172900 1 Cl Cl39 1 0.13411600 0.73787100 0.34447800 1 Cl Cl40 1 0.24750700 0.51640600 0.43903700 1 Cl Cl41 1 0.57440500 0.73275800 0.06172900 1 Cl Cl42 1 0.57440500 0.73275800 0.43827100 1 Cl Cl43 1 0.63411600 0.76212900 0.84447800 1 Cl Cl44 1 0.18400700 0.99014500 0.65598600 1 Cl Cl45 1 0.68400700 0.50985500 0.34401400 1 Cl Cl46 1 0.31599300 0.49014500 0.65598600 1 Cl Cl47 1 0.68400700 0.50985500 0.15598600 1 " 1193220,mp-1193220,False,1.1507095793956061,0.9918157659615398,1997,"# generated using pymatgen data_HgC6(S2N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.94335499 _cell_length_b 9.94335499 _cell_length_c 10.25562030 _cell_angle_alpha 67.92769009 _cell_angle_beta 67.92769009 _cell_angle_gamma 45.65354759 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgC6(S2N)2 _chemical_formula_sum 'Hg2 C12 S8 N4' _cell_volume 662.11728411 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.50000000 1 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.09067000 0.69421500 0.39072900 1 C C3 1 0.30578500 0.90933000 0.10927100 1 C C4 1 0.90933000 0.30578500 0.60927100 1 C C5 1 0.69421500 0.09067000 0.89072900 1 C C6 1 0.34697700 0.34125600 0.33243300 1 C C7 1 0.65874400 0.65302300 0.16756700 1 C C8 1 0.65302300 0.65874400 0.66756700 1 C C9 1 0.34125600 0.34697700 0.83243300 1 C C10 1 0.16358000 0.43510000 0.28808100 1 C C11 1 0.56490000 0.83642000 0.21191900 1 C C12 1 0.83642000 0.56490000 0.71191900 1 C C13 1 0.43510000 0.16358000 0.78808100 1 S S14 1 0.23481700 0.66406900 0.47100700 1 S S15 1 0.33593100 0.76518300 0.02899300 1 S S16 1 0.76518300 0.33593100 0.52899300 1 S S17 1 0.66406900 0.23481700 0.97100700 1 S S18 1 0.87227300 0.88409900 0.35898500 1 S S19 1 0.11590100 0.12772700 0.14101500 1 S S20 1 0.12772700 0.11590100 0.64101500 1 S S21 1 0.88409900 0.87227300 0.85898500 1 N N22 1 0.18293200 0.52122700 0.34615000 1 N N23 1 0.47877300 0.81706800 0.15385000 1 N N24 1 0.81706800 0.47877300 0.65385000 1 N N25 1 0.52122700 0.18293200 0.84615000 1 " 19385,mp-19385,False,0.0,-3.036007329252874,1997,"# generated using pymatgen data_YMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23302166 _cell_length_b 6.23302166 _cell_length_c 11.58909000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999638 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMnO3 _chemical_formula_sum 'Y6 Mn6 O18' _cell_volume 389.92156514 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.66666700 0.33333300 0.23304500 1 Y Y1 1 0.33333300 0.66666700 0.73304500 1 Y Y2 1 0.66666700 0.33333300 0.73304500 1 Y Y3 1 0.33333300 0.66666700 0.23304500 1 Y Y4 1 0.00000000 0.00000000 0.77597800 1 Y Y5 1 0.00000000 0.00000000 0.27597800 1 Mn Mn6 1 0.66639900 0.00000000 0.50137500 1 Mn Mn7 1 0.66639900 0.66639900 0.00137500 1 Mn Mn8 1 0.00000000 0.33360100 0.00137500 1 Mn Mn9 1 0.00000000 0.66639900 0.50137500 1 Mn Mn10 1 0.33360100 0.33360100 0.50137500 1 Mn Mn11 1 0.33360100 0.00000000 0.00137500 1 O O12 1 0.66666700 0.33333300 0.02122200 1 O O13 1 0.33333300 0.66666700 0.52122200 1 O O14 1 0.66666700 0.33333300 0.52122200 1 O O15 1 0.33333300 0.66666700 0.02122200 1 O O16 1 0.00000000 0.00000000 0.97754000 1 O O17 1 0.00000000 0.00000000 0.47754000 1 O O18 1 0.35859500 0.00000000 0.83727700 1 O O19 1 0.35859500 0.35859500 0.33727700 1 O O20 1 0.00000000 0.64140500 0.33727700 1 O O21 1 0.00000000 0.35859500 0.83727700 1 O O22 1 0.64140500 0.64140500 0.83727700 1 O O23 1 0.64140500 0.00000000 0.33727700 1 O O24 1 0.30771500 0.00000000 0.16566400 1 O O25 1 0.30771500 0.30771500 0.66566400 1 O O26 1 0.00000000 0.69228500 0.66566400 1 O O27 1 0.00000000 0.30771500 0.16566400 1 O O28 1 0.69228500 0.69228500 0.16566400 1 O O29 1 0.69228500 0.00000000 0.66566400 1 " 557940,mp-557940,False,0.0,-2.5493037285499995,1997,"# generated using pymatgen data_KNd(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55326200 _cell_length_b 8.68716100 _cell_length_c 9.83339400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNd(CO3)2 _chemical_formula_sum 'K4 Nd4 C8 O24' _cell_volume 559.80766739 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.46619400 0.69262000 0.24134700 1 K K1 1 0.46619400 0.69262000 0.75865300 1 K K2 1 0.53380600 0.19262000 0.25865300 1 K K3 1 0.53380600 0.19262000 0.74134700 1 Nd Nd4 1 0.96760300 0.95186400 0.00000000 1 Nd Nd5 1 0.03399900 0.45411100 0.00000000 1 Nd Nd6 1 0.03239700 0.45186400 0.50000000 1 Nd Nd7 1 0.96600100 0.95411100 0.50000000 1 C C8 1 0.96706100 0.75965800 0.75020900 1 C C9 1 0.03293900 0.25965800 0.74979100 1 C C10 1 0.47522900 0.44386600 0.50000000 1 C C11 1 0.03293900 0.25965800 0.25020900 1 C C12 1 0.40904100 0.95645600 0.50000000 1 C C13 1 0.96706100 0.75965800 0.24979100 1 C C14 1 0.59095900 0.45645600 0.00000000 1 C C15 1 0.52477100 0.94386600 0.00000000 1 O O16 1 0.39426600 0.46780800 0.00000000 1 O O17 1 0.36903000 0.31691800 0.50000000 1 O O18 1 0.32843800 0.94024400 0.00000000 1 O O19 1 0.02503600 0.19349900 0.13309600 1 O O20 1 0.03802100 0.70141600 0.86176800 1 O O21 1 0.88929800 0.89820700 0.75439600 1 O O22 1 0.97496400 0.69349900 0.36690400 1 O O23 1 0.60573400 0.96780800 0.50000000 1 O O24 1 0.69302300 0.45190500 0.88624600 1 O O25 1 0.11070200 0.39820700 0.74560400 1 O O26 1 0.96197900 0.20141600 0.63823200 1 O O27 1 0.63097000 0.81691800 0.00000000 1 O O28 1 0.11070200 0.39820700 0.25439600 1 O O29 1 0.96197900 0.20141600 0.36176800 1 O O30 1 0.62413400 0.07432300 0.00000000 1 O O31 1 0.88929800 0.89820700 0.24560400 1 O O32 1 0.69302300 0.45190500 0.11375400 1 O O33 1 0.97496400 0.69349900 0.63309600 1 O O34 1 0.37586600 0.57432300 0.50000000 1 O O35 1 0.30697700 0.95190500 0.38624600 1 O O36 1 0.03802100 0.70141600 0.13823200 1 O O37 1 0.02503600 0.19349900 0.86690400 1 O O38 1 0.30697700 0.95190500 0.61375400 1 O O39 1 0.67156200 0.44024400 0.50000000 1 " 19861,mp-19861,False,0.0,-0.6163794544999994,1997,"# generated using pymatgen data_LaCrSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16366100 _cell_length_b 6.27226500 _cell_length_c 13.42495600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCrSb3 _chemical_formula_sum 'La4 Cr4 Sb12' _cell_volume 519.01034501 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.99421500 0.30730200 1 La La1 1 0.25000000 0.00578500 0.69269800 1 La La2 1 0.25000000 0.50578500 0.30730200 1 La La3 1 0.75000000 0.49421500 0.69269800 1 Cr Cr4 1 0.50000000 0.75000000 0.91119700 1 Cr Cr5 1 0.00000000 0.25000000 0.08880300 1 Cr Cr6 1 0.50000000 0.25000000 0.08880300 1 Cr Cr7 1 0.00000000 0.75000000 0.91119700 1 Sb Sb8 1 0.75000000 0.90028800 0.06242700 1 Sb Sb9 1 0.25000000 0.09971200 0.93757300 1 Sb Sb10 1 0.25000000 0.59971200 0.06242700 1 Sb Sb11 1 0.75000000 0.40028800 0.93757300 1 Sb Sb12 1 0.75000000 0.49475600 0.21462600 1 Sb Sb13 1 0.25000000 0.50524400 0.78537400 1 Sb Sb14 1 0.25000000 0.00524400 0.21462600 1 Sb Sb15 1 0.75000000 0.99475600 0.78537400 1 Sb Sb16 1 0.50000000 0.75000000 0.50124900 1 Sb Sb17 1 0.00000000 0.25000000 0.49875100 1 Sb Sb18 1 0.50000000 0.25000000 0.49875100 1 Sb Sb19 1 0.00000000 0.75000000 0.50124900 1 " 1469,mp-1469,False,0.00017990732142880717,-0.36175835074404816,1997,"# generated using pymatgen data_P4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17819100 _cell_length_b 10.97953600 _cell_length_c 11.99968100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P4S3 _chemical_formula_sum 'P16 S12' _cell_volume 945.73333658 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.74582400 0.85283400 0.92865300 1 P P1 1 0.24582400 0.14716600 0.57134700 1 P P2 1 0.25417600 0.35283400 0.07134700 1 P P3 1 0.75417600 0.64716600 0.42865300 1 P P4 1 0.84208300 0.25000000 0.66355200 1 P P5 1 0.34208300 0.75000000 0.83644800 1 P P6 1 0.15791700 0.75000000 0.33644800 1 P P7 1 0.65791700 0.25000000 0.16355200 1 P P8 1 0.09819800 0.25000000 0.43477800 1 P P9 1 0.59819800 0.75000000 0.06522200 1 P P10 1 0.90180200 0.75000000 0.56522200 1 P P11 1 0.40180200 0.25000000 0.93477800 1 P P12 1 0.25417600 0.14716600 0.07134700 1 P P13 1 0.75417600 0.85283400 0.42865300 1 P P14 1 0.24582400 0.35283400 0.57134700 1 P P15 1 0.74582400 0.64716600 0.92865300 1 S S16 1 0.96945400 0.89716500 0.31701700 1 S S17 1 0.46945400 0.39716500 0.18298300 1 S S18 1 0.03054600 0.10283500 0.68298300 1 S S19 1 0.53054600 0.89716500 0.81701700 1 S S20 1 0.46945400 0.10283500 0.18298300 1 S S21 1 0.96945400 0.60283500 0.31701700 1 S S22 1 0.53054600 0.60283500 0.81701700 1 S S23 1 0.03054600 0.39716500 0.68298300 1 S S24 1 0.68117000 0.25000000 0.98742600 1 S S25 1 0.18117000 0.75000000 0.51257400 1 S S26 1 0.31883000 0.75000000 0.01257400 1 S S27 1 0.81883000 0.25000000 0.48742600 1 " 569436,mp-569436,False,0.0011575025000043482,-1.301866793333333,1997,"# generated using pymatgen data_MoCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46835443 _cell_length_b 6.95229190 _cell_length_c 9.49701318 _cell_angle_alpha 109.69222704 _cell_angle_beta 91.33193523 _cell_angle_gamma 116.76276264 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoCl5 _chemical_formula_sum 'Mo2 Cl10' _cell_volume 351.16511713 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.10528200 0.71492300 0.71426500 1 Mo Mo1 1 0.89471800 0.28507700 0.28573500 1 Cl Cl2 1 0.23390200 0.68309300 0.46150900 1 Cl Cl3 1 0.11335900 0.13625600 0.35425100 1 Cl Cl4 1 0.76609800 0.31690700 0.53849100 1 Cl Cl5 1 0.43073900 0.06948800 0.83505700 1 Cl Cl6 1 0.88664100 0.86374400 0.64574900 1 Cl Cl7 1 0.56926100 0.93051200 0.16494300 1 Cl Cl8 1 0.05485800 0.30677200 0.07745600 1 Cl Cl9 1 0.29280800 0.51239800 0.73795500 1 Cl Cl10 1 0.70719200 0.48760200 0.26204500 1 Cl Cl11 1 0.94514200 0.69322800 0.92254400 1 " 18203,mp-18203,False,0.0,-2.481677358222221,1997,"# generated using pymatgen data_KGe2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95146308 _cell_length_b 8.95146308 _cell_length_c 8.95146382 _cell_angle_alpha 54.02689292 _cell_angle_beta 54.02689292 _cell_angle_gamma 54.02689451 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGe2(PO4)3 _chemical_formula_sum 'K2 Ge4 P6 O24' _cell_volume 436.43175868 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 0.50000000 0.50000000 0.50000000 1 Ge Ge2 1 0.14797800 0.14797800 0.14797800 1 Ge Ge3 1 0.85202200 0.85202200 0.85202200 1 Ge Ge4 1 0.34718700 0.34718700 0.34718700 1 Ge Ge5 1 0.65281300 0.65281300 0.65281300 1 P P6 1 0.25165000 0.53390700 0.96616100 1 P P7 1 0.53390700 0.96616100 0.25165000 1 P P8 1 0.96616100 0.25165000 0.53390700 1 P P9 1 0.74835000 0.46609300 0.03383900 1 P P10 1 0.46609300 0.03383900 0.74835000 1 P P11 1 0.03383900 0.74835000 0.46609300 1 O O12 1 0.81302900 0.46359400 0.52810900 1 O O13 1 0.46359400 0.52810900 0.81302900 1 O O14 1 0.52810900 0.81302900 0.46359400 1 O O15 1 0.18697100 0.53640600 0.47189100 1 O O16 1 0.53640600 0.47189100 0.18697100 1 O O17 1 0.47189100 0.18697100 0.53640600 1 O O18 1 0.90484800 0.26789300 0.11208100 1 O O19 1 0.26789300 0.11208100 0.90484800 1 O O20 1 0.11208100 0.90484800 0.26789300 1 O O21 1 0.09515200 0.73210700 0.88791900 1 O O22 1 0.73210700 0.88791900 0.09515200 1 O O23 1 0.88791900 0.09515200 0.73210700 1 O O24 1 0.01633400 0.76806000 0.63614300 1 O O25 1 0.63614300 0.01633400 0.76806000 1 O O26 1 0.76806000 0.63614300 0.01633400 1 O O27 1 0.98366600 0.23194000 0.36385600 1 O O28 1 0.36385700 0.98366600 0.23194000 1 O O29 1 0.23194000 0.36385600 0.98366600 1 O O30 1 0.52186100 0.16479000 0.21498800 1 O O31 1 0.21498800 0.52186100 0.16479000 1 O O32 1 0.16479000 0.21498800 0.52186100 1 O O33 1 0.47813900 0.83521000 0.78501200 1 O O34 1 0.78501200 0.47813900 0.83521000 1 O O35 1 0.83521000 0.78501200 0.47813900 1 " 31470,mp-31470,False,0.013626704791666722,-0.1839794382567049,1997,"# generated using pymatgen data_Na4TlAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.92631198 _cell_length_b 12.21714907 _cell_length_c 5.75867636 _cell_angle_alpha 83.74468676 _cell_angle_beta 69.96958095 _cell_angle_gamma 26.28573229 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4TlAu _chemical_formula_sum 'Na8 Tl2 Au2' _cell_volume 332.71298088 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.20549200 0.20549200 0.79450800 1 Na Na1 1 0.66377900 0.33622100 0.66377900 1 Na Na2 1 0.47070000 0.80463700 0.19536300 1 Na Na3 1 0.52930000 0.19536300 0.80463700 1 Na Na4 1 0.19536300 0.52930000 0.47070000 1 Na Na5 1 0.80463700 0.47070000 0.52930000 1 Na Na6 1 0.79450800 0.79450800 0.20549200 1 Na Na7 1 0.33622100 0.66377900 0.33622100 1 Tl Tl8 1 0.06629600 0.06629600 0.93370400 1 Tl Tl9 1 0.93370400 0.93370400 0.06629600 1 Au Au10 1 0.25000000 0.25000000 0.25000000 1 Au Au11 1 0.75000000 0.75000000 0.75000000 1 " 22027,mp-22027,False,0.0774369206896548,-0.045422914310344474,1998,"# generated using pymatgen data_MnSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51346541 _cell_length_b 4.51346541 _cell_length_c 4.51346541 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSnAu _chemical_formula_sum 'Mn1 Sn1 Au1' _cell_volume 65.01526820 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.50000000 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 Au Au2 1 0.75000000 0.75000000 0.75000000 1 " 578,mp-578,False,0.0,-0.04910433916666671,1998,"# generated using pymatgen data_GaAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88249842 _cell_length_b 7.88249842 _cell_length_c 2.92902000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000354 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAg2 _chemical_formula_sum 'Ga3 Ag6' _cell_volume 157.60890011 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.66666700 0.33333300 0.00000000 1 Ga Ga1 1 0.33333300 0.66666700 0.00000000 1 Ga Ga2 1 0.00000000 0.00000000 0.50000000 1 Ag Ag3 1 0.30553200 0.00000000 0.00000000 1 Ag Ag4 1 0.69446800 0.69446800 0.00000000 1 Ag Ag5 1 0.00000000 0.30553200 0.00000000 1 Ag Ag6 1 0.00000000 0.63895100 0.50000000 1 Ag Ag7 1 0.36104900 0.36104900 0.50000000 1 Ag Ag8 1 0.63895100 0.00000000 0.50000000 1 " 1020712,mp-1020712,False,0.0,-0.9625755725000005,1998,"# generated using pymatgen data_ZnSiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06873500 _cell_length_b 5.29118800 _cell_length_c 6.31269600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSiN2 _chemical_formula_sum 'Zn4 Si4 N8' _cell_volume 169.30416981 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.99446200 0.91697400 0.37593700 1 Zn Zn1 1 0.49446200 0.08302600 0.62406300 1 Zn Zn2 1 0.49446200 0.58302600 0.87593700 1 Zn Zn3 1 0.99446200 0.41697400 0.12406300 1 Si Si4 1 0.49387500 0.57197400 0.37492500 1 Si Si5 1 0.99387500 0.42802600 0.62507500 1 Si Si6 1 0.99387500 0.92802600 0.87492500 1 Si Si7 1 0.49387500 0.07197400 0.12507500 1 N N8 1 0.14865100 0.55573100 0.40175100 1 N N9 1 0.64865100 0.44426900 0.59824900 1 N N10 1 0.64865100 0.94426900 0.90175100 1 N N11 1 0.14865100 0.05573100 0.09824900 1 N N12 1 0.08901200 0.60903700 0.84714100 1 N N13 1 0.58901200 0.39096300 0.15285900 1 N N14 1 0.58901200 0.89096300 0.34714100 1 N N15 1 0.08901200 0.10903700 0.65285900 1 " 1063314,mp-1063314,False,0.036099388611110506,-0.2539229033333328,1998,"# generated using pymatgen data_Ca2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92293539 _cell_length_b 4.92293539 _cell_length_c 4.92293539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Rh _chemical_formula_sum 'Ca2 Rh1' _cell_volume 84.36404819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.75000000 0.75000000 1 Ca Ca1 1 0.25000000 0.25000000 0.25000000 1 Rh Rh2 1 0.00000000 0.00000000 0.00000000 1 " 21096,mp-21096,False,0.04702499608333266,-0.33901352597701145,1998,"# generated using pymatgen data_CaMnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92172900 _cell_length_b 3.92172900 _cell_length_c 7.90564500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnSi _chemical_formula_sum 'Ca2 Mn2 Si2' _cell_volume 121.58849083 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.31937900 1 Ca Ca1 1 0.50000000 0.00000000 0.68062100 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.82851000 1 Si Si5 1 0.50000000 0.00000000 0.17149000 1 " 20699,mp-20699,False,0.023095256833267186,-3.0129120724195397,1998,"# generated using pymatgen data_YMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33623100 _cell_length_b 5.88945500 _cell_length_c 7.49551000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMnO3 _chemical_formula_sum 'Y4 Mn4 O12' _cell_volume 235.56508314 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.51815600 0.58293100 0.25000000 1 Y Y1 1 0.98184400 0.08293100 0.25000000 1 Y Y2 1 0.48184400 0.41706900 0.75000000 1 Y Y3 1 0.01815600 0.91706900 0.75000000 1 Mn Mn4 1 0.00000000 0.50000000 0.00000000 1 Mn Mn5 1 0.50000000 0.00000000 0.50000000 1 Mn Mn6 1 0.00000000 0.50000000 0.50000000 1 Mn Mn7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.38313500 0.95837000 0.25000000 1 O O9 1 0.11686500 0.45837000 0.25000000 1 O O10 1 0.61686500 0.04163000 0.75000000 1 O O11 1 0.88313500 0.54163000 0.75000000 1 O O12 1 0.80008200 0.82716700 0.05566600 1 O O13 1 0.69991800 0.32716700 0.44433400 1 O O14 1 0.19991800 0.17283300 0.55566600 1 O O15 1 0.30008200 0.67283300 0.94433400 1 O O16 1 0.19991800 0.17283300 0.94433400 1 O O17 1 0.30008200 0.67283300 0.55566600 1 O O18 1 0.80008200 0.82716700 0.44433400 1 O O19 1 0.69991800 0.32716700 0.05566600 1 " 1102115,mp-1102115,False,0.010381849166666512,-0.4693003466666674,1998,"# generated using pymatgen data_CoSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99862400 _cell_length_b 3.69636500 _cell_length_c 7.06064400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSiNi _chemical_formula_sum 'Co4 Si4 Ni4' _cell_volume 130.45767496 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.03750400 0.25000000 0.28976500 1 Co Co1 1 0.53750400 0.25000000 0.21023500 1 Co Co2 1 0.96249600 0.75000000 0.71023500 1 Co Co3 1 0.46249600 0.75000000 0.78976500 1 Si Si4 1 0.20750000 0.25000000 0.60941700 1 Si Si5 1 0.70750000 0.25000000 0.89058300 1 Si Si6 1 0.79250000 0.75000000 0.39058300 1 Si Si7 1 0.29250000 0.75000000 0.10941700 1 Ni Ni8 1 0.17070200 0.25000000 0.93525500 1 Ni Ni9 1 0.67070200 0.25000000 0.56474500 1 Ni Ni10 1 0.82929800 0.75000000 0.06474500 1 Ni Ni11 1 0.32929800 0.75000000 0.43525500 1 " 556074,mp-556074,False,0.0,-1.3315862083511907,1998,"# generated using pymatgen data_K2Cu3(SeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50064700 _cell_length_b 7.48346842 _cell_length_c 8.57585969 _cell_angle_alpha 96.21050133 _cell_angle_beta 108.39239691 _cell_angle_gamma 93.18858607 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Cu3(SeO3)4 _chemical_formula_sum 'K2 Cu3 Se4 O12' _cell_volume 331.50641222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.84774600 0.41625800 0.70035100 1 K K1 1 0.15225400 0.58374200 0.29964900 1 Cu Cu2 1 0.59923900 0.25176400 0.21862500 1 Cu Cu3 1 0.40076100 0.74823600 0.78137500 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Se Se5 1 0.42423000 0.18546700 0.87059800 1 Se Se6 1 0.19524000 0.13573200 0.41253800 1 Se Se7 1 0.80476000 0.86426800 0.58746200 1 Se Se8 1 0.57577000 0.81453300 0.12940200 1 O O9 1 0.55769000 0.72336100 0.60717800 1 O O10 1 0.72473500 0.23754200 0.02778000 1 O O11 1 0.94576300 0.27349500 0.38394100 1 O O12 1 0.37249000 0.36912200 0.77349200 1 O O13 1 0.88722000 0.02873000 0.75961500 1 O O14 1 0.62751000 0.63087800 0.22650800 1 O O15 1 0.05423700 0.72650500 0.61605900 1 O O16 1 0.27526500 0.76245800 0.97222000 1 O O17 1 0.73174900 0.79028900 0.97151000 1 O O18 1 0.26825100 0.20971100 0.02849000 1 O O19 1 0.44231000 0.27663900 0.39282200 1 O O20 1 0.11278000 0.97127000 0.24038500 1 " 20135,mp-20135,False,0.06171092530392208,-3.13406549841785,1998,"# generated using pymatgen data_Na2Ca2Ta3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.63454993 _cell_length_b 14.63454993 _cell_length_c 14.63454993 _cell_angle_alpha 164.33535079 _cell_angle_beta 164.33535079 _cell_angle_gamma 22.22327186 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ca2Ta3O10 _chemical_formula_sum 'Na2 Ca2 Ta3 O10' _cell_volume 228.45914540 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.71184300 0.71184300 0.00000000 1 Na Na1 1 0.28815700 0.28815700 0.00000000 1 Ca Ca2 1 0.57586000 0.57586000 0.00000000 1 Ca Ca3 1 0.42414000 0.42414000 0.00000000 1 Ta Ta4 1 0.85633500 0.85633500 0.00000000 1 Ta Ta5 1 0.14366500 0.14366500 0.00000000 1 Ta Ta6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.06848800 0.06848800 0.00000000 1 O O8 1 0.20835600 0.20835600 0.00000000 1 O O9 1 0.93151200 0.93151200 0.00000000 1 O O10 1 0.63311700 0.13311700 0.50000000 1 O O11 1 0.13311700 0.63311700 0.50000000 1 O O12 1 0.86688300 0.36688300 0.50000000 1 O O13 1 0.79164400 0.79164400 0.00000000 1 O O14 1 0.36688300 0.86688300 0.50000000 1 O O15 1 0.50000000 0.00000000 0.50000000 1 O O16 1 0.00000000 0.50000000 0.50000000 1 " 20302,mp-20302,False,0.021371182500013575,-2.0571216438095234,1998,"# generated using pymatgen data_Fe2BO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.17446300 _cell_length_b 9.48519200 _cell_length_c 9.57727500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2BO4 _chemical_formula_sum 'Fe8 B4 O16' _cell_volume 288.37549546 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.75000000 0.60155100 0.18539900 1 Fe Fe1 1 0.75000000 0.61835400 0.56646000 1 Fe Fe2 1 0.25000000 0.89844900 0.68539900 1 Fe Fe3 1 0.75000000 0.11835400 0.93354000 1 Fe Fe4 1 0.25000000 0.38164600 0.43354000 1 Fe Fe5 1 0.25000000 0.88164600 0.06646000 1 Fe Fe6 1 0.75000000 0.10155100 0.31460100 1 Fe Fe7 1 0.25000000 0.39844900 0.81460100 1 B B8 1 0.25000000 0.33190500 0.12958500 1 B B9 1 0.25000000 0.83190500 0.37041500 1 B B10 1 0.75000000 0.66809500 0.87041500 1 B B11 1 0.75000000 0.16809500 0.62958500 1 O O12 1 0.25000000 0.47428100 0.12767800 1 O O13 1 0.75000000 0.52571900 0.87232200 1 O O14 1 0.75000000 0.00562900 0.11322900 1 O O15 1 0.75000000 0.50562900 0.38677100 1 O O16 1 0.25000000 0.49437100 0.61322900 1 O O17 1 0.25000000 0.75798900 0.24366600 1 O O18 1 0.25000000 0.99437100 0.88677100 1 O O19 1 0.75000000 0.02571900 0.62767800 1 O O20 1 0.25000000 0.25798900 0.25633400 1 O O21 1 0.75000000 0.74201100 0.74366600 1 O O22 1 0.25000000 0.75585600 0.49756800 1 O O23 1 0.75000000 0.24201100 0.75633400 1 O O24 1 0.25000000 0.25585600 0.00243200 1 O O25 1 0.75000000 0.24414400 0.50243200 1 O O26 1 0.75000000 0.74414400 0.99756800 1 O O27 1 0.25000000 0.97428100 0.37232200 1 " 19174,mp-19174,False,0.020489201696427095,-2.124661847233168,1998,"# generated using pymatgen data_BaMnV2(AgO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63470057 _cell_length_b 14.94515900 _cell_length_c 5.63470000 _cell_angle_alpha 90.00000000 _cell_angle_beta 119.99999666 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnV2(AgO4)2 _chemical_formula_sum 'Ba2 Mn2 V4 Ag4 O16' _cell_volume 410.93471103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.00000000 0.25000000 0.00000000 1 Mn Mn3 1 0.00000000 0.75000000 0.00000000 1 V V4 1 0.33333300 0.62410800 0.66666700 1 V V5 1 0.66666700 0.37589200 0.33333300 1 V V6 1 0.66666700 0.87589200 0.33333300 1 V V7 1 0.33333300 0.12410800 0.66666700 1 Ag Ag8 1 0.66666700 0.15450000 0.33333300 1 Ag Ag9 1 0.66666700 0.65450000 0.33333300 1 Ag Ag10 1 0.33333300 0.34550000 0.66666700 1 Ag Ag11 1 0.33333300 0.84550000 0.66666700 1 O O12 1 0.33333300 0.00974600 0.66666700 1 O O13 1 0.33333300 0.50974600 0.66666700 1 O O14 1 0.66666700 0.49025400 0.33333300 1 O O15 1 0.66666700 0.99025400 0.33333300 1 O O16 1 0.66530200 0.15914600 0.74718300 1 O O17 1 0.66530200 0.65914600 0.74718300 1 O O18 1 0.25281700 0.15914600 0.91811900 1 O O19 1 0.25281700 0.65914600 0.91811900 1 O O20 1 0.08188100 0.15914600 0.33469800 1 O O21 1 0.08188100 0.65914600 0.33469800 1 O O22 1 0.33469800 0.34085400 0.25281700 1 O O23 1 0.33469800 0.84085400 0.25281700 1 O O24 1 0.91811900 0.34085400 0.66530200 1 O O25 1 0.91811900 0.84085400 0.66530200 1 O O26 1 0.74718300 0.34085400 0.08188100 1 O O27 1 0.74718300 0.84085400 0.08188100 1 " 19180,mp-19180,False,0.014219080218747848,-2.0215073415000004,1998,"# generated using pymatgen data_VFeMoO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65362600 _cell_length_b 6.81231286 _cell_length_c 8.05014958 _cell_angle_alpha 95.73877650 _cell_angle_beta 90.17631854 _cell_angle_gamma 101.41301049 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeMoO7 _chemical_formula_sum 'V2 Fe2 Mo2 O14' _cell_volume 302.30858166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.69199300 0.76096600 0.33583500 1 V V1 1 0.30800700 0.23903400 0.66416500 1 Fe Fe2 1 0.17187200 0.69158000 0.59551300 1 Fe Fe3 1 0.82812800 0.30842000 0.40448700 1 Mo Mo4 1 0.70325200 0.78618700 0.89055500 1 Mo Mo5 1 0.29674800 0.21381300 0.10944500 1 O O6 1 0.77848600 0.04528900 0.89618000 1 O O7 1 0.22151400 0.95471100 0.10382000 1 O O8 1 0.42797000 0.70369200 0.76915300 1 O O9 1 0.57203000 0.29630800 0.23084700 1 O O10 1 0.93259000 0.68320500 0.78153700 1 O O11 1 0.06741000 0.31679500 0.21846300 1 O O12 1 0.20432500 0.99001000 0.61282100 1 O O13 1 0.79567500 0.00999000 0.38717900 1 O O14 1 0.10755000 0.37584500 0.57648700 1 O O15 1 0.89245000 0.62415500 0.42351300 1 O O16 1 0.41528800 0.69448300 0.41759400 1 O O17 1 0.66519300 0.70760900 0.10892800 1 O O18 1 0.58471200 0.30551700 0.58240600 1 O O19 1 0.33480700 0.29239100 0.89107200 1 " 21045,mp-21045,False,0.23835001666666678,-0.4165394283333331,1998,"# generated using pymatgen data_DyAgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41135054 _cell_length_b 7.41135054 _cell_length_c 4.09836300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000482 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyAgGe _chemical_formula_sum 'Dy3 Ag3 Ge3' _cell_volume 194.95561252 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.60568200 0.00000000 1 Dy Dy1 1 0.39431800 0.39431800 0.00000000 1 Dy Dy2 1 0.60568200 0.00000000 0.00000000 1 Ag Ag3 1 0.66666700 0.33333300 0.50000000 1 Ag Ag4 1 0.00000000 0.00000000 0.00000000 1 Ag Ag5 1 0.33333300 0.66666700 0.50000000 1 Ge Ge6 1 0.73182200 0.73182200 0.50000000 1 Ge Ge7 1 0.26817800 0.00000000 0.50000000 1 Ge Ge8 1 0.00000000 0.26817800 0.50000000 1 " 19044,mp-19044,False,0.07071269571428651,-1.3511275533004923,1998,"# generated using pymatgen data_Na2FeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52357501 _cell_length_b 5.52357469 _cell_length_c 7.22498100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.56100111 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2FeO4 _chemical_formula_sum 'Na4 Fe2 O8' _cell_volume 198.85870091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.00000000 1 Na Na1 1 0.50000000 0.50000000 0.50000000 1 Na Na2 1 0.81854400 0.18145600 0.25000000 1 Na Na3 1 0.18145600 0.81854400 0.75000000 1 Fe Fe4 1 0.85288100 0.14711900 0.75000000 1 Fe Fe5 1 0.14711900 0.85288100 0.25000000 1 O O6 1 0.75016600 0.24983400 0.93588700 1 O O7 1 0.24983400 0.75016600 0.43588700 1 O O8 1 0.24983400 0.75016600 0.06411300 1 O O9 1 0.75016600 0.24983400 0.56411300 1 O O10 1 0.18807600 0.27269500 0.75000000 1 O O11 1 0.81192400 0.72730500 0.25000000 1 O O12 1 0.72730500 0.81192400 0.75000000 1 O O13 1 0.27269500 0.18807600 0.25000000 1 " 1066388,mp-1066388,False,1.5028038014999998,1.5028038014999998,1998,"# generated using pymatgen data_K3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24603966 _cell_length_b 6.24603966 _cell_length_c 6.24603966 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Re _chemical_formula_sum 'K3 Re1' _cell_volume 172.30552959 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.75000000 0.75000000 1 K K1 1 0.25000000 0.25000000 0.25000000 1 K K2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " 19913,mp-19913,False,0.0,-0.7884496320370368,1998,"# generated using pymatgen data_Ba3(InP2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95361685 _cell_length_b 8.95361685 _cell_length_c 7.17690925 _cell_angle_alpha 89.88478717 _cell_angle_beta 89.88478717 _cell_angle_gamma 75.64605727 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(InP2)2 _chemical_formula_sum 'Ba6 In4 P8' _cell_volume 557.39036853 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.40169500 0.59830500 0.75000000 1 Ba Ba1 1 0.59830500 0.40169500 0.25000000 1 Ba Ba2 1 0.00571900 0.74715700 0.04494900 1 Ba Ba3 1 0.25284300 0.99428100 0.45505100 1 Ba Ba4 1 0.99428100 0.25284300 0.95505100 1 Ba Ba5 1 0.74715700 0.00571900 0.54494900 1 In In6 1 0.41923000 0.17382700 0.91545800 1 In In7 1 0.82617300 0.58077100 0.58454200 1 In In8 1 0.58077000 0.82617300 0.08454200 1 In In9 1 0.17382700 0.41923000 0.41545800 1 P P10 1 0.74315200 0.57242300 0.93148100 1 P P11 1 0.42757700 0.25684800 0.56851900 1 P P12 1 0.25684800 0.42757700 0.06851900 1 P P13 1 0.57242300 0.74315200 0.43148100 1 P P14 1 0.05843400 0.70911100 0.52660200 1 P P15 1 0.29088900 0.94156600 0.97339800 1 P P16 1 0.70911100 0.05843400 0.02660200 1 P P17 1 0.94156600 0.29088900 0.47339800 1 " 21066,mp-21066,False,0.0,-0.7685538120881219,1998,"# generated using pymatgen data_TaMnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66707900 _cell_length_b 6.07465933 _cell_length_c 6.99418338 _cell_angle_alpha 89.96239028 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaMnP _chemical_formula_sum 'Ta4 Mn4 P4' _cell_volume 155.80418340 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.97743800 0.82184400 1 Ta Ta1 1 0.25000000 0.52255200 0.32208000 1 Ta Ta2 1 0.25000000 0.02254800 0.17810600 1 Ta Ta3 1 0.75000000 0.47745300 0.67795600 1 Mn Mn4 1 0.75000000 0.34819500 0.05986500 1 Mn Mn5 1 0.25000000 0.65183400 0.94018200 1 Mn Mn6 1 0.75000000 0.84807200 0.44015600 1 Mn Mn7 1 0.25000000 0.15193300 0.55977700 1 P P8 1 0.25000000 0.78095300 0.62246300 1 P P9 1 0.75000000 0.21900900 0.37754700 1 P P10 1 0.25000000 0.28081700 0.87739000 1 P P11 1 0.75000000 0.71919500 0.12263500 1 " 20378,mp-20378,False,0.0,-0.6677990175000001,1998,"# generated using pymatgen data_CaInAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67432000 _cell_length_b 7.47006100 _cell_length_c 8.50820000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaInAu _chemical_formula_sum 'Ca4 In4 Au4' _cell_volume 297.08469517 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.97844500 0.68571100 1 Ca Ca1 1 0.25000000 0.02155500 0.31428900 1 Ca Ca2 1 0.75000000 0.47844500 0.81428900 1 Ca Ca3 1 0.25000000 0.52155500 0.18571100 1 In In4 1 0.75000000 0.33889500 0.43455000 1 In In5 1 0.25000000 0.16110500 0.93455000 1 In In6 1 0.25000000 0.66110500 0.56545000 1 In In7 1 0.75000000 0.83889500 0.06545000 1 Au Au8 1 0.25000000 0.77285500 0.88284200 1 Au Au9 1 0.25000000 0.27285500 0.61715800 1 Au Au10 1 0.75000000 0.72714500 0.38284200 1 Au Au11 1 0.75000000 0.22714500 0.11715800 1 " 21074,mp-21074,False,0.0,-1.8869307807142863,1998,"# generated using pymatgen data_Cr2HgO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25875486 _cell_length_b 6.25875486 _cell_length_c 6.25875486 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2HgO4 _chemical_formula_sum 'Cr4 Hg2 O8' _cell_volume 173.35997119 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.62500000 0.62500000 0.12500000 1 Cr Cr1 1 0.62500000 0.12500000 0.62500000 1 Cr Cr2 1 0.12500000 0.62500000 0.62500000 1 Cr Cr3 1 0.62500000 0.62500000 0.62500000 1 Hg Hg4 1 0.25000000 0.25000000 0.25000000 1 Hg Hg5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.39580000 0.39580000 0.39580000 1 O O7 1 0.43740000 0.85420000 0.85420000 1 O O8 1 0.85420000 0.85420000 0.43740000 1 O O9 1 0.85420000 0.43740000 0.85420000 1 O O10 1 0.39580000 0.39580000 0.81260000 1 O O11 1 0.39580000 0.81260000 0.39580000 1 O O12 1 0.85420000 0.85420000 0.85420000 1 O O13 1 0.81260000 0.39580000 0.39580000 1 " 19061,mp-19061,False,0.008174110000006785,-2.7559147105833333,1998,"# generated using pymatgen data_LiFe(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.80175700 _cell_length_b 5.33480500 _cell_length_c 9.37432554 _cell_angle_alpha 78.07247249 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFe(SiO3)2 _chemical_formula_sum 'Li4 Fe4 Si8 O24' _cell_volume 430.67409533 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00261200 0.99066200 0.24767000 1 Li Li1 1 0.50261200 0.50933800 0.75233000 1 Li Li2 1 0.99738800 0.00933800 0.75233000 1 Li Li3 1 0.49738800 0.49066200 0.24767000 1 Fe Fe4 1 0.64728100 0.98754800 0.25031200 1 Fe Fe5 1 0.85271900 0.48754800 0.25031200 1 Fe Fe6 1 0.35271900 0.01245200 0.74968800 1 Fe Fe7 1 0.14728100 0.51245200 0.74968800 1 Si Si8 1 0.66135200 0.77091000 0.95218000 1 Si Si9 1 0.66090000 0.20912000 0.54739700 1 Si Si10 1 0.16090000 0.29088000 0.45260300 1 Si Si11 1 0.33910000 0.79088000 0.45260300 1 Si Si12 1 0.83910000 0.70912000 0.54739700 1 Si Si13 1 0.16135200 0.72909000 0.04782000 1 Si Si14 1 0.83864800 0.27091000 0.95218000 1 Si Si15 1 0.33864800 0.22909000 0.04782000 1 O O16 1 0.49687800 0.22919800 0.62239900 1 O O17 1 0.77092400 0.41873300 0.60324200 1 O O18 1 0.27092400 0.08126700 0.39675800 1 O O19 1 0.22907600 0.58126700 0.39675800 1 O O20 1 0.72907600 0.91873300 0.60324200 1 O O21 1 0.23353000 0.97373600 0.10715500 1 O O22 1 0.73353000 0.52626400 0.89284500 1 O O23 1 0.76647000 0.02626400 0.89284500 1 O O24 1 0.26647000 0.47373600 0.10715500 1 O O25 1 0.83594700 0.77231500 0.36645600 1 O O26 1 0.99687800 0.27080200 0.37760100 1 O O27 1 0.50312200 0.77080200 0.37760100 1 O O28 1 0.33379500 0.29440300 0.86732000 1 O O29 1 0.83379500 0.20559700 0.13268000 1 O O30 1 0.66620500 0.70559700 0.13268000 1 O O31 1 0.16620500 0.79440300 0.86732000 1 O O32 1 0.16405300 0.22768500 0.63354400 1 O O33 1 0.33594700 0.72768500 0.63354400 1 O O34 1 0.99317400 0.69778500 0.11792500 1 O O35 1 0.66405300 0.27231500 0.36645600 1 O O36 1 0.50682600 0.19778500 0.11792500 1 O O37 1 0.00682600 0.30221500 0.88207500 1 O O38 1 0.49317400 0.80221500 0.88207500 1 O O39 1 0.00312200 0.72919800 0.62239900 1 " 21340,mp-21340,False,0.0,-0.9025588916666673,1998,"# generated using pymatgen data_HfGePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99441300 _cell_length_b 6.65993300 _cell_length_c 7.72627200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGePt _chemical_formula_sum 'Hf4 Ge4 Pt4' _cell_volume 205.53832823 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.75000000 0.47036100 0.31649400 1 Hf Hf1 1 0.25000000 0.02963900 0.81649400 1 Hf Hf2 1 0.75000000 0.97036100 0.18350600 1 Hf Hf3 1 0.25000000 0.52963900 0.68350600 1 Ge Ge4 1 0.25000000 0.24960700 0.12114100 1 Ge Ge5 1 0.25000000 0.74960700 0.37885900 1 Ge Ge6 1 0.75000000 0.75039300 0.87885900 1 Ge Ge7 1 0.75000000 0.25039300 0.62114100 1 Pt Pt8 1 0.25000000 0.64437700 0.06461400 1 Pt Pt9 1 0.25000000 0.14437700 0.43538600 1 Pt Pt10 1 0.75000000 0.85562300 0.56461400 1 Pt Pt11 1 0.75000000 0.35562300 0.93538600 1 " 20722,mp-20722,False,0.0,-0.5052296900000002,1998,"# generated using pymatgen data_CeFeGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82641129 _cell_length_b 5.82641129 _cell_length_c 5.82641129 _cell_angle_alpha 136.73742356 _cell_angle_beta 136.73742356 _cell_angle_gamma 62.84230388 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeFeGe3 _chemical_formula_sum 'Ce1 Fe1 Ge3' _cell_volume 91.74480576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.32775800 0.32775800 0.00000000 1 Fe Fe1 1 0.99885400 0.99885400 0.00000000 1 Ge Ge2 1 0.09026600 0.59026600 0.50000000 1 Ge Ge3 1 0.77125600 0.77125600 0.00000000 1 Ge Ge4 1 0.59026600 0.09026600 0.50000000 1 " 19045,mp-19045,False,0.0,-1.4786223494923374,1998,"# generated using pymatgen data_Ba2MnZn2(AsO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28932005 _cell_length_b 39.52235147 _cell_length_c 4.28931993 _cell_angle_alpha 90.00000675 _cell_angle_beta 90.00000199 _cell_angle_gamma 90.00000643 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MnZn2(AsO)2 _chemical_formula_sum 'Ba8 Mn4 Zn8 As8 O8' _cell_volume 727.14273392 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.04533000 0.50000000 1 Ba Ba1 1 0.00000000 0.29533000 0.00000000 1 Ba Ba2 1 0.50000000 0.54533000 0.50000000 1 Ba Ba3 1 0.00000000 0.79533000 0.00000000 1 Ba Ba4 1 0.00000000 0.20467000 0.00000000 1 Ba Ba5 1 0.50000000 0.45467000 0.50000000 1 Ba Ba6 1 0.00000000 0.70467000 0.00000000 1 Ba Ba7 1 0.50000000 0.95467000 0.50000000 1 Mn Mn8 1 0.00000000 0.50000000 0.00000000 1 Mn Mn9 1 0.50000000 0.75000000 0.50000000 1 Mn Mn10 1 0.00000000 0.00000000 0.00000000 1 Mn Mn11 1 0.50000000 0.25000000 0.50000000 1 Zn Zn12 1 0.00000000 0.12500000 0.50000000 1 Zn Zn13 1 0.50000000 0.37500000 0.00000000 1 Zn Zn14 1 0.00000000 0.62500000 0.50000000 1 Zn Zn15 1 0.50000000 0.87500000 0.00000000 1 Zn Zn16 1 0.50000000 0.12500000 0.00000000 1 Zn Zn17 1 0.00000000 0.37500000 0.50000000 1 Zn Zn18 1 0.50000000 0.62500000 0.00000000 1 Zn Zn19 1 0.00000000 0.87500000 0.50000000 1 As As20 1 0.00000000 0.08732800 0.00000000 1 As As21 1 0.50000000 0.33732800 0.50000000 1 As As22 1 0.00000000 0.58732800 0.00000000 1 As As23 1 0.50000000 0.83732800 0.50000000 1 As As24 1 0.50000000 0.16267200 0.50000000 1 As As25 1 0.00000000 0.41267200 0.00000000 1 As As26 1 0.50000000 0.66267200 0.50000000 1 As As27 1 0.00000000 0.91267200 0.00000000 1 O O28 1 0.50000000 0.00000000 0.00000000 1 O O29 1 0.00000000 0.25000000 0.50000000 1 O O30 1 0.50000000 0.50000000 0.00000000 1 O O31 1 0.00000000 0.75000000 0.50000000 1 O O32 1 0.00000000 0.00000000 0.50000000 1 O O33 1 0.50000000 0.25000000 0.00000000 1 O O34 1 0.00000000 0.50000000 0.50000000 1 O O35 1 0.50000000 0.75000000 0.00000000 1 " 20697,mp-20697,False,0.0,-0.7011985916666662,1998,"# generated using pymatgen data_ZrNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19403800 _cell_length_b 6.77745300 _cell_length_c 7.64672600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNiSb _chemical_formula_sum 'Zr4 Ni4 Sb4' _cell_volume 217.35738690 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75000000 0.99825300 0.80507600 1 Zr Zr1 1 0.25000000 0.00174700 0.19492400 1 Zr Zr2 1 0.75000000 0.49825300 0.69492400 1 Zr Zr3 1 0.25000000 0.50174700 0.30507600 1 Ni Ni4 1 0.25000000 0.67854000 0.91427400 1 Ni Ni5 1 0.75000000 0.32146000 0.08572600 1 Ni Ni6 1 0.25000000 0.17854000 0.58572600 1 Ni Ni7 1 0.75000000 0.82146000 0.41427400 1 Sb Sb8 1 0.25000000 0.79023500 0.59400800 1 Sb Sb9 1 0.75000000 0.20976500 0.40599200 1 Sb Sb10 1 0.25000000 0.29023500 0.90599200 1 Sb Sb11 1 0.75000000 0.70976500 0.09400800 1 " 19111,mp-19111,False,0.026078582499993175,-2.3912665389439667,1998,"# generated using pymatgen data_NaV2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64389100 _cell_length_b 5.01135500 _cell_length_c 11.50250100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaV2O5 _chemical_formula_sum 'Na2 V4 O10' _cell_volume 210.04523124 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000100 0.12433900 0.25000000 1 Na Na1 1 0.75000100 0.87566100 0.75000000 1 V V2 1 0.25000100 0.40038400 0.59997600 1 V V3 1 0.75000100 0.59961700 0.40002400 1 V V4 1 0.25000100 0.40038400 0.90002400 1 V V5 1 0.75000100 0.59961700 0.09997600 1 O O6 1 0.75000100 0.92572700 0.38065300 1 O O7 1 0.25000100 0.48140700 0.07096900 1 O O8 1 0.75000100 0.51859400 0.57096900 1 O O9 1 0.25000100 0.48140700 0.42903100 1 O O10 1 0.75000100 0.46949900 0.25000000 1 O O11 1 0.25000100 0.07427300 0.61934700 1 O O12 1 0.75000100 0.92572700 0.11934700 1 O O13 1 0.25000100 0.07427300 0.88065300 1 O O14 1 0.75000100 0.51859400 0.92903100 1 O O15 1 0.25000100 0.53050000 0.75000000 1 " 20888,mp-20888,False,0.0,-0.7371702272222223,1998,"# generated using pymatgen data_TmGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37992500 _cell_length_b 6.96032500 _cell_length_c 7.25011400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmGeRu _chemical_formula_sum 'Tm4 Ge4 Ru4' _cell_volume 221.02481107 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.25000000 0.98951500 0.80756200 1 Tm Tm1 1 0.75000000 0.01048500 0.19243800 1 Tm Tm2 1 0.25000000 0.48951500 0.69243800 1 Tm Tm3 1 0.75000000 0.51048500 0.30756200 1 Ge Ge4 1 0.25000000 0.29447000 0.10749700 1 Ge Ge5 1 0.75000000 0.70553000 0.89250300 1 Ge Ge6 1 0.25000000 0.79447000 0.39250300 1 Ge Ge7 1 0.75000000 0.20553000 0.60749700 1 Ru Ru8 1 0.75000000 0.84344500 0.56220900 1 Ru Ru9 1 0.25000000 0.15655500 0.43779100 1 Ru Ru10 1 0.75000000 0.34344500 0.93779100 1 Ru Ru11 1 0.25000000 0.65655500 0.06220900 1 " 19196,mp-19196,False,0.0902196496323544,-2.732658934411764,1998,"# generated using pymatgen data_La4Co3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.40861470 _cell_length_b 14.40861470 _cell_length_c 14.40861470 _cell_angle_alpha 164.53478605 _cell_angle_beta 164.53478605 _cell_angle_gamma 21.93855613 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Co3O10 _chemical_formula_sum 'La4 Co3 O10' _cell_volume 212.66043806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.56694400 0.56694400 0.00000000 1 La La1 1 0.43305600 0.43305600 0.00000000 1 La La2 1 0.30129800 0.30129800 0.00000000 1 La La3 1 0.69870200 0.69870200 0.00000000 1 Co Co4 1 0.14040500 0.14040500 0.00000000 1 Co Co5 1 0.85959500 0.85959500 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.14039300 0.64039300 0.50000000 1 O O8 1 0.06819200 0.06819200 0.00000000 1 O O9 1 0.64039300 0.14039300 0.50000000 1 O O10 1 0.85960700 0.35960700 0.50000000 1 O O11 1 0.35960700 0.85960700 0.50000000 1 O O12 1 0.93180800 0.93180800 0.00000000 1 O O13 1 0.21906500 0.21906500 0.00000000 1 O O14 1 0.78093500 0.78093500 0.00000000 1 O O15 1 0.00000000 0.50000000 0.50000000 1 O O16 1 0.50000000 0.00000000 0.50000000 1 " 21466,mp-21466,False,0.014667917500000627,-2.520401679999999,1998,"# generated using pymatgen data_Ca2RuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41168000 _cell_length_b 5.59427600 _cell_length_c 12.03622400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2RuO4 _chemical_formula_sum 'Ca8 Ru4 O16' _cell_volume 364.38983953 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50748800 0.05770000 0.15040700 1 Ca Ca1 1 0.00748800 0.44230000 0.84959300 1 Ca Ca2 1 0.49251200 0.55770000 0.34959300 1 Ca Ca3 1 0.99251200 0.94230000 0.65040700 1 Ca Ca4 1 0.49251200 0.94230000 0.84959300 1 Ca Ca5 1 0.99251200 0.55770000 0.15040700 1 Ca Ca6 1 0.50748800 0.44230000 0.65040700 1 Ca Ca7 1 0.00748800 0.05770000 0.34959300 1 Ru Ru8 1 0.50000000 0.00000000 0.50000000 1 Ru Ru9 1 0.00000000 0.50000000 0.50000000 1 Ru Ru10 1 0.50000000 0.50000000 0.00000000 1 Ru Ru11 1 0.00000000 0.00000000 0.00000000 1 O O12 1 0.69620500 0.29946500 0.47258200 1 O O13 1 0.19620500 0.20053500 0.52741800 1 O O14 1 0.30379500 0.79946500 0.02741800 1 O O15 1 0.80379500 0.70053500 0.97258200 1 O O16 1 0.30379500 0.70053500 0.52741800 1 O O17 1 0.80379500 0.79946500 0.47258200 1 O O18 1 0.69620500 0.20053500 0.97258200 1 O O19 1 0.19620500 0.29946500 0.02741800 1 O O20 1 0.43049600 0.97742800 0.33321800 1 O O21 1 0.93049600 0.52257200 0.66678200 1 O O22 1 0.56950400 0.47742800 0.16678200 1 O O23 1 0.06950400 0.02257200 0.83321800 1 O O24 1 0.56950400 0.02257200 0.66678200 1 O O25 1 0.06950400 0.47742800 0.33321800 1 O O26 1 0.43049600 0.52257200 0.83321800 1 O O27 1 0.93049600 0.97742800 0.16678200 1 " 556262,mp-556262,False,0.014985587500000008,-3.2521936058333334,1998,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48763500 _cell_length_b 11.56065219 _cell_length_c 11.67784705 _cell_angle_alpha 104.84707477 _cell_angle_beta 94.74801306 _cell_angle_gamma 96.16795577 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si16 O32' _cell_volume 965.03126328 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.69596400 0.44074300 0.12363300 1 Si Si1 1 0.59044700 0.85708500 0.35655900 1 Si Si2 1 0.43072400 0.63891300 0.14228700 1 Si Si3 1 0.95535000 0.76153300 0.43226500 1 Si Si4 1 0.40955300 0.14291500 0.64344100 1 Si Si5 1 0.67044500 0.13256200 0.44104000 1 Si Si6 1 0.22086600 0.41269100 0.42823200 1 Si Si7 1 0.56927600 0.36108700 0.85771300 1 Si Si8 1 0.38908200 0.64041100 0.64465700 1 Si Si9 1 0.30403600 0.55925700 0.87636700 1 Si Si10 1 0.04465000 0.23846700 0.56773500 1 Si Si11 1 0.92506600 0.45918800 0.75802800 1 Si Si12 1 0.61091800 0.35958900 0.35534300 1 Si Si13 1 0.07493400 0.54081200 0.24197200 1 Si Si14 1 0.32955500 0.86743800 0.55896000 1 Si Si15 1 0.77913400 0.58730900 0.57176800 1 O O16 1 0.49181300 0.77444800 0.22809400 1 O O17 1 0.39542100 0.00217700 0.64621000 1 O O18 1 0.12627100 0.86443100 0.49461300 1 O O19 1 0.87372900 0.13556900 0.50538700 1 O O20 1 0.37287500 0.64922600 0.00810200 1 O O21 1 0.20799700 0.17613600 0.61615900 1 O O22 1 0.09864400 0.44778700 0.32409000 1 O O23 1 0.60232500 0.56403800 0.14308300 1 O O24 1 0.90135600 0.55221300 0.67591000 1 O O25 1 0.89318400 0.69434700 0.53162700 1 O O26 1 0.10681600 0.30565300 0.46837300 1 O O27 1 0.35738000 0.62759900 0.77644300 1 O O28 1 0.73093400 0.46960100 0.45746500 1 O O29 1 0.60457900 0.99782300 0.35379000 1 O O30 1 0.62712500 0.35077400 0.99189800 1 O O31 1 0.32955400 0.76933900 0.63664200 1 O O32 1 0.26906600 0.53039900 0.54253500 1 O O33 1 0.39994300 0.36352000 0.37555200 1 O O34 1 0.50818700 0.22555200 0.77190600 1 O O35 1 0.26279800 0.56846800 0.18826800 1 O O36 1 0.01907600 0.66656600 0.31988600 1 O O37 1 0.60005700 0.63648000 0.62444800 1 O O38 1 0.79200300 0.82386400 0.38384100 1 O O39 1 0.46900800 0.83306600 0.45950300 1 O O40 1 0.91458500 0.47684100 0.13436700 1 O O41 1 0.39767500 0.43596200 0.85691700 1 O O42 1 0.98092400 0.33343400 0.68011400 1 O O43 1 0.64262000 0.37240100 0.22355700 1 O O44 1 0.08541500 0.52315900 0.86563300 1 O O45 1 0.67044600 0.23066100 0.36335800 1 O O46 1 0.73720200 0.43153200 0.81173200 1 O O47 1 0.53099200 0.16693400 0.54049700 1 " 20524,mp-20524,False,0.027839907777769568,-0.7670069068333334,1998,"# generated using pymatgen data_Sc2VB2Ir5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33016800 _cell_length_b 9.33016800 _cell_length_c 3.14290000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2VB2Ir5 _chemical_formula_sum 'Sc4 V2 B4 Ir10' _cell_volume 273.59584051 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82441700 0.32441700 0.00000000 1 Sc Sc1 1 0.17558300 0.67558300 0.00000000 1 Sc Sc2 1 0.32441700 0.17558300 0.00000000 1 Sc Sc3 1 0.67558300 0.82441700 0.00000000 1 V V4 1 0.50000000 0.50000000 0.00000000 1 V V5 1 0.00000000 0.00000000 0.00000000 1 B B6 1 0.62245400 0.12245400 0.00000000 1 B B7 1 0.37754600 0.87754600 0.00000000 1 B B8 1 0.12245400 0.37754600 0.00000000 1 B B9 1 0.87754600 0.62245400 0.00000000 1 Ir Ir10 1 0.71664100 0.57124600 0.50000000 1 Ir Ir11 1 0.28335900 0.42875400 0.50000000 1 Ir Ir12 1 0.21664100 0.92875400 0.50000000 1 Ir Ir13 1 0.78335900 0.07124600 0.50000000 1 Ir Ir14 1 0.42875400 0.71664100 0.50000000 1 Ir Ir15 1 0.57124600 0.28335900 0.50000000 1 Ir Ir16 1 0.07124600 0.21664100 0.50000000 1 Ir Ir17 1 0.92875400 0.78335900 0.50000000 1 Ir Ir18 1 0.50000000 0.00000000 0.50000000 1 Ir Ir19 1 0.00000000 0.50000000 0.50000000 1 " 1102017,mp-1102017,False,0.19061336906250004,-0.8838652475000005,1998,"# generated using pymatgen data_CdBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51255200 _cell_length_b 5.51513000 _cell_length_c 6.75340153 _cell_angle_alpha 65.80024037 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBrO _chemical_formula_sum 'Cd4 Br4 O4' _cell_volume 255.22233016 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.87156500 0.00703200 0.21384300 1 Cd Cd1 1 0.37156500 0.99296800 0.28615700 1 Cd Cd2 1 0.12843500 0.99296800 0.78615700 1 Cd Cd3 1 0.62843500 0.00703200 0.71384300 1 Br Br4 1 0.60590900 0.63370600 0.18887400 1 Br Br5 1 0.10590900 0.36629400 0.31112600 1 Br Br6 1 0.39409100 0.36629400 0.81112600 1 Br Br7 1 0.89409100 0.63370600 0.68887400 1 O O8 1 0.63844500 0.13799400 0.34429400 1 O O9 1 0.13844500 0.86200600 0.15570600 1 O O10 1 0.36155500 0.86200600 0.65570600 1 O O11 1 0.86155500 0.13799400 0.84429400 1 " 19206,mp-19206,False,0.035656750892854916,-3.2321384163095237,1998,"# generated using pymatgen data_LiLa4CoO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01819783 _cell_length_b 7.55081391 _cell_length_c 7.55074600 _cell_angle_alpha 90.09104252 _cell_angle_beta 105.56439407 _cell_angle_gamma 105.56259221 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa4CoO8 _chemical_formula_sum 'Li2 La8 Co2 O16' _cell_volume 370.16337547 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000100 0.75000000 0.75000000 1 Li Li1 1 0.00000100 0.24999900 0.25000000 1 La La2 1 0.72502500 0.43103100 0.93104300 1 La La3 1 0.72500400 0.93102600 0.43103800 1 La La4 1 0.27499600 0.56897400 0.06896400 1 La La5 1 0.27497400 0.06896900 0.56895700 1 La La6 1 0.27630100 0.56916100 0.56912300 1 La La7 1 0.27629900 0.06916200 0.06912000 1 La La8 1 0.72370200 0.43084000 0.43088000 1 La La9 1 0.72369700 0.93084000 0.93087800 1 Co Co10 1 0.00000000 0.75000000 0.25000000 1 Co Co11 1 0.00000000 0.25000000 0.75000000 1 O O12 1 0.36287800 0.84070900 0.84071800 1 O O13 1 0.36287700 0.34071000 0.34071700 1 O O14 1 0.63712300 0.15929000 0.15927900 1 O O15 1 0.63712300 0.65929100 0.65927900 1 O O16 1 0.64091800 0.66031700 0.16030700 1 O O17 1 0.64091600 0.16032100 0.66031000 1 O O18 1 0.35908300 0.33967800 0.83969100 1 O O19 1 0.35908200 0.83968100 0.33969300 1 O O20 1 0.99993800 0.49491100 0.75069500 1 O O21 1 0.99993500 0.99490900 0.25069300 1 O O22 1 0.00004900 0.74921500 0.00509100 1 O O23 1 0.00004700 0.24921400 0.50509000 1 O O24 1 0.00006500 0.50509100 0.24930800 1 O O25 1 0.00006200 0.00508900 0.74930700 1 O O26 1 0.99995400 0.25078600 0.99491100 1 O O27 1 0.99995100 0.75078500 0.49491000 1 " 20414,mp-20414,False,0.04347409342105468,-0.8835683184210522,1998,"# generated using pymatgen data_U7Te12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.42108735 _cell_length_b 12.42108735 _cell_length_c 4.19090600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999654 _symmetry_Int_Tables_number 1 _chemical_formula_structural U7Te12 _chemical_formula_sum 'U7 Te12' _cell_volume 559.96102343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.39076900 0.48830900 0.00000000 1 U U1 1 0.51169100 0.90246000 0.00000000 1 U U2 1 0.09754000 0.60923100 0.00000000 1 U U3 1 0.21455400 0.04095000 0.50000000 1 U U4 1 0.95905000 0.17360400 0.50000000 1 U U5 1 0.82639600 0.78544600 0.50000000 1 U U6 1 0.66666700 0.33333300 0.00000000 1 Te Te7 1 0.41030700 0.08572600 0.00000000 1 Te Te8 1 0.91427400 0.32458100 0.00000000 1 Te Te9 1 0.67541900 0.58969300 0.00000000 1 Te Te10 1 0.15925900 0.19717400 0.00000000 1 Te Te11 1 0.80282600 0.96208500 0.00000000 1 Te Te12 1 0.03791500 0.84074100 0.00000000 1 Te Te13 1 0.52765300 0.71900600 0.50000000 1 Te Te14 1 0.87862600 0.54188400 0.50000000 1 Te Te15 1 0.66325700 0.12137400 0.50000000 1 Te Te16 1 0.45811600 0.33674300 0.50000000 1 Te Te17 1 0.19135300 0.47234700 0.50000000 1 Te Te18 1 0.28099400 0.80864700 0.50000000 1 " 1205454,mp-1205454,False,0.0003180574999976926,-0.506160924000001,1998,"# generated using pymatgen data_Hf2InNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17268600 _cell_length_b 7.17268600 _cell_length_c 3.32657800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2InNi2 _chemical_formula_sum 'Hf4 In2 Ni4' _cell_volume 171.14387035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.16605600 0.33394400 0.00000000 1 Hf Hf1 1 0.83394400 0.66605600 0.00000000 1 Hf Hf2 1 0.66605600 0.16605600 0.00000000 1 Hf Hf3 1 0.33394400 0.83394400 0.00000000 1 In In4 1 0.00000000 0.00000000 0.50000000 1 In In5 1 0.50000000 0.50000000 0.50000000 1 Ni Ni6 1 0.37386000 0.12614000 0.50000000 1 Ni Ni7 1 0.62614000 0.87386000 0.50000000 1 Ni Ni8 1 0.87386000 0.37386000 0.50000000 1 Ni Ni9 1 0.12614000 0.62614000 0.50000000 1 " 1068985,mp-1068985,False,1.2901772362500017,0.15589960499999975,1998,"# generated using pymatgen data_SnCCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99746270 _cell_length_b 4.99746270 _cell_length_c 4.99746264 _cell_angle_alpha 80.06370851 _cell_angle_beta 80.06370851 _cell_angle_gamma 80.06370911 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnCCl3 _chemical_formula_sum 'Sn1 C1 Cl3' _cell_volume 119.77525695 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.49828000 0.49828000 0.49828000 1 C C1 1 0.92988400 0.92988400 0.92988400 1 Cl Cl2 1 0.54206700 0.99938400 0.99938400 1 Cl Cl3 1 0.99938400 0.99938400 0.54206700 1 Cl Cl4 1 0.99938400 0.54206700 0.99938400 1 " 2666,mp-2666,False,0.05082796666666667,0.016153891666666215,1998,"# generated using pymatgen data_CrSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44343158 _cell_length_b 5.44343158 _cell_length_c 5.44343158 _cell_angle_alpha 106.31645271 _cell_angle_beta 106.31645271 _cell_angle_gamma 115.98369677 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSb2 _chemical_formula_sum 'Cr2 Sb4' _cell_volume 122.94775720 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.25000000 0.25000000 0.00000000 1 Cr Cr1 1 0.75000000 0.75000000 0.00000000 1 Sb Sb2 1 0.15927400 0.65927400 0.81854800 1 Sb Sb3 1 0.65927400 0.84072600 0.50000000 1 Sb Sb4 1 0.34072600 0.15927400 0.50000000 1 Sb Sb5 1 0.84072600 0.34072600 0.18145200 1 " 19028,mp-19028,False,0.0,-2.4865240190229883,1998,"# generated using pymatgen data_Na3Fe(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25757908 _cell_length_b 5.25757908 _cell_length_c 14.07404237 _cell_angle_alpha 88.23639401 _cell_angle_beta 88.23639401 _cell_angle_gamma 57.87648573 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Fe(PO4)2 _chemical_formula_sum 'Na6 Fe2 P4 O16' _cell_volume 329.27278125 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.95066000 0.04934000 0.25000000 1 Na Na1 1 0.04934000 0.95066000 0.75000000 1 Na Na2 1 0.28946800 0.37233500 0.13389200 1 Na Na3 1 0.62766500 0.71053200 0.36610800 1 Na Na4 1 0.37233500 0.28946800 0.63389200 1 Na Na5 1 0.71053200 0.62766500 0.86610800 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Fe Fe7 1 0.00000000 0.00000000 0.00000000 1 P P8 1 0.64819200 0.68785500 0.11267600 1 P P9 1 0.68785500 0.64819200 0.61267600 1 P P10 1 0.31214500 0.35180800 0.38732400 1 P P11 1 0.35180800 0.31214500 0.88732400 1 O O12 1 0.27176000 0.07111900 0.91527100 1 O O13 1 0.92888100 0.72824000 0.58472900 1 O O14 1 0.72824000 0.92888100 0.08472900 1 O O15 1 0.07111900 0.27176000 0.41527100 1 O O16 1 0.70432700 0.14608200 0.88505400 1 O O17 1 0.85391800 0.29567300 0.61494600 1 O O18 1 0.29567300 0.85391800 0.11494600 1 O O19 1 0.14608200 0.70432700 0.38505400 1 O O20 1 0.21781300 0.56366400 0.96248800 1 O O21 1 0.43633600 0.78218700 0.53751200 1 O O22 1 0.78218700 0.43633600 0.03751200 1 O O23 1 0.56366400 0.21781300 0.46248800 1 O O24 1 0.44817100 0.22118900 0.29008700 1 O O25 1 0.77881100 0.55182900 0.20991300 1 O O26 1 0.55182900 0.77881100 0.70991300 1 O O27 1 0.22118900 0.44817100 0.79008700 1 " 19124,mp-19124,False,0.05928996527777919,-2.6046397234051724,1998,"# generated using pymatgen data_Ca3Mn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.04668432 _cell_length_b 10.04668432 _cell_length_c 10.04668432 _cell_angle_alpha 158.27827407 _cell_angle_beta 158.27827407 _cell_angle_gamma 30.90895835 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Mn2O7 _chemical_formula_sum 'Ca3 Mn2 O7' _cell_volume 138.80648703 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.68373800 0.68373800 0.00000000 1 Ca Ca2 1 0.31626200 0.31626200 0.00000000 1 Mn Mn3 1 0.89988700 0.89988700 0.00000000 1 Mn Mn4 1 0.10011300 0.10011300 0.00000000 1 O O5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.80191100 0.80191100 0.00000000 1 O O7 1 0.19808900 0.19808900 0.00000000 1 O O8 1 0.90217800 0.40217800 0.50000000 1 O O9 1 0.40217800 0.90217800 0.50000000 1 O O10 1 0.09782200 0.59782200 0.50000000 1 O O11 1 0.59782200 0.09782200 0.50000000 1 " 19986,mp-19986,False,0.0,-0.7211966608333332,1998,"# generated using pymatgen data_DyGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43461200 _cell_length_b 7.05262200 _cell_length_c 7.25242200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyGeRu _chemical_formula_sum 'Dy4 Ge4 Ru4' _cell_volume 226.82415521 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.25000000 0.98556300 0.80825200 1 Dy Dy1 1 0.75000000 0.01443700 0.19174800 1 Dy Dy2 1 0.25000000 0.48556300 0.69174800 1 Dy Dy3 1 0.75000000 0.51443700 0.30825200 1 Ge Ge4 1 0.25000000 0.29747000 0.10626000 1 Ge Ge5 1 0.75000000 0.70253000 0.89374000 1 Ge Ge6 1 0.25000000 0.79747000 0.39374000 1 Ge Ge7 1 0.75000000 0.20253000 0.60626000 1 Ru Ru8 1 0.75000000 0.84501400 0.56412500 1 Ru Ru9 1 0.25000000 0.15498600 0.43587500 1 Ru Ru10 1 0.75000000 0.34501400 0.93587500 1 Ru Ru11 1 0.25000000 0.65498600 0.06412500 1 " 20165,mp-20165,False,0.0,-0.7514839469999999,1998,"# generated using pymatgen data_Ce2InPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82517700 _cell_length_b 7.82517700 _cell_length_c 3.80660600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2InPd2 _chemical_formula_sum 'Ce4 In2 Pd4' _cell_volume 233.09140912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.32545800 0.82545800 0.50000000 1 Ce Ce1 1 0.82545800 0.67454200 0.50000000 1 Ce Ce2 1 0.17454200 0.32545800 0.50000000 1 Ce Ce3 1 0.67454200 0.17454200 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Pd Pd6 1 0.37057300 0.12942700 0.00000000 1 Pd Pd7 1 0.87057300 0.37057300 0.00000000 1 Pd Pd8 1 0.12942700 0.62942700 0.00000000 1 Pd Pd9 1 0.62942700 0.87057300 0.00000000 1 " 19383,mp-19383,False,0.0,-2.9922730714646963,1998,"# generated using pymatgen data_Ti4Mn(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68685012 _cell_length_b 8.68685012 _cell_length_c 8.68685075 _cell_angle_alpha 59.71699504 _cell_angle_beta 59.71699504 _cell_angle_gamma 59.71699021 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4Mn(PO4)6 _chemical_formula_sum 'Ti4 Mn1 P6 O24' _cell_volume 460.54434498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.85238600 0.85238600 0.85238600 1 Ti Ti1 1 0.14761400 0.14761400 0.14761400 1 Ti Ti2 1 0.63437700 0.63437700 0.63437700 1 Ti Ti3 1 0.36562300 0.36562300 0.36562300 1 Mn Mn4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 0.02880200 0.75440800 0.45601400 1 P P6 1 0.45601400 0.02880200 0.75440800 1 P P7 1 0.75440800 0.45601400 0.02880200 1 P P8 1 0.97119800 0.24559200 0.54398600 1 P P9 1 0.54398600 0.97119800 0.24559200 1 P P10 1 0.24559200 0.54398600 0.97119800 1 O O11 1 0.49217700 0.86022100 0.71369900 1 O O12 1 0.71369900 0.49217700 0.86022100 1 O O13 1 0.86022100 0.71369900 0.49217700 1 O O14 1 0.50782300 0.13977900 0.28630100 1 O O15 1 0.28630100 0.50782300 0.13977900 1 O O16 1 0.13977900 0.28630100 0.50782300 1 O O17 1 0.99065100 0.81194100 0.61872500 1 O O18 1 0.61872500 0.99065100 0.81194100 1 O O19 1 0.81194100 0.61872500 0.99065100 1 O O20 1 0.00934900 0.18805900 0.38127500 1 O O21 1 0.38127500 0.00934900 0.18805900 1 O O22 1 0.18805900 0.38127500 0.00934900 1 O O23 1 0.55455500 0.78738700 0.41598600 1 O O24 1 0.41598600 0.55455500 0.78738700 1 O O25 1 0.78738700 0.41598600 0.55455500 1 O O26 1 0.44544500 0.21261300 0.58401400 1 O O27 1 0.58401400 0.44544500 0.21261300 1 O O28 1 0.21261300 0.58401400 0.44544500 1 O O29 1 0.94344500 0.07978500 0.73552900 1 O O30 1 0.73552900 0.94344500 0.07978500 1 O O31 1 0.07978500 0.73552900 0.94344500 1 O O32 1 0.05655500 0.92021500 0.26447100 1 O O33 1 0.26447100 0.05655500 0.92021500 1 O O34 1 0.92021500 0.26447100 0.05655500 1 " 21689,mp-21689,False,0.0,-0.6955226111111104,1998,"# generated using pymatgen data_CeGe3Pd5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15028000 _cell_length_b 7.34402600 _cell_length_c 20.35038900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeGe3Pd5 _chemical_formula_sum 'Ce4 Ge12 Pd20' _cell_volume 620.27505865 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.75000000 0.37684500 0.35548600 1 Ce Ce1 1 0.75000000 0.12315500 0.85548600 1 Ce Ce2 1 0.25000000 0.62315500 0.64451400 1 Ce Ce3 1 0.25000000 0.87684500 0.14451400 1 Ge Ge4 1 0.25000000 0.37745500 0.23827900 1 Ge Ge5 1 0.75000000 0.14915500 0.07599300 1 Ge Ge6 1 0.75000000 0.90567700 0.58596400 1 Ge Ge7 1 0.75000000 0.87745500 0.26172100 1 Ge Ge8 1 0.75000000 0.59432300 0.08596400 1 Ge Ge9 1 0.25000000 0.85084500 0.92400700 1 Ge Ge10 1 0.25000000 0.12254500 0.73827900 1 Ge Ge11 1 0.25000000 0.40567700 0.91403600 1 Ge Ge12 1 0.25000000 0.09432300 0.41403600 1 Ge Ge13 1 0.75000000 0.35084500 0.57599300 1 Ge Ge14 1 0.75000000 0.62254500 0.76172100 1 Ge Ge15 1 0.25000000 0.64915500 0.42400700 1 Pd Pd16 1 0.75000000 0.12082900 0.48560200 1 Pd Pd17 1 0.25000000 0.82290000 0.80043200 1 Pd Pd18 1 0.25000000 0.67710000 0.30043200 1 Pd Pd19 1 0.75000000 0.64568600 0.88405800 1 Pd Pd20 1 0.25000000 0.14568600 0.61594200 1 Pd Pd21 1 0.25000000 0.12850200 0.99447000 1 Pd Pd22 1 0.75000000 0.17710000 0.19956800 1 Pd Pd23 1 0.25000000 0.35431400 0.11594200 1 Pd Pd24 1 0.75000000 0.85431400 0.38405800 1 Pd Pd25 1 0.25000000 0.42669000 0.79394200 1 Pd Pd26 1 0.25000000 0.87917100 0.51439800 1 Pd Pd27 1 0.75000000 0.62850200 0.50553000 1 Pd Pd28 1 0.75000000 0.37917100 0.98560200 1 Pd Pd29 1 0.25000000 0.37149800 0.49447000 1 Pd Pd30 1 0.25000000 0.07331000 0.29394200 1 Pd Pd31 1 0.75000000 0.57331000 0.20605800 1 Pd Pd32 1 0.75000000 0.92669000 0.70605800 1 Pd Pd33 1 0.75000000 0.32290000 0.69956800 1 Pd Pd34 1 0.75000000 0.87149800 0.00553000 1 Pd Pd35 1 0.25000000 0.62082900 0.01439800 1 " 19496,mp-19496,False,0.0,-2.2404433635833336,1998,"# generated using pymatgen data_KV2SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64322800 _cell_length_b 8.65679100 _cell_length_c 14.89038200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KV2SbO8 _chemical_formula_sum 'K4 V8 Sb4 O32' _cell_volume 727.42859499 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.44981700 0.61891200 1 K K1 1 0.25000000 0.55018300 0.38108800 1 K K2 1 0.75000000 0.05018300 0.11891200 1 K K3 1 0.25000000 0.94981700 0.88108800 1 V V4 1 0.25000000 0.50854900 0.78404800 1 V V5 1 0.75000000 0.70708600 0.97265400 1 V V6 1 0.75000000 0.79291400 0.47265400 1 V V7 1 0.25000000 0.29291400 0.02734600 1 V V8 1 0.25000000 0.20708600 0.52734600 1 V V9 1 0.25000000 0.99145100 0.28404800 1 V V10 1 0.75000000 0.49145100 0.21595200 1 V V11 1 0.75000000 0.00854900 0.71595200 1 Sb Sb12 1 0.25000000 0.68681200 0.11774400 1 Sb Sb13 1 0.75000000 0.31318800 0.88225600 1 Sb Sb14 1 0.75000000 0.18681200 0.38225600 1 Sb Sb15 1 0.25000000 0.81318800 0.61774400 1 O O16 1 0.00314500 0.72474100 0.53595100 1 O O17 1 0.75000000 0.39170600 0.32125800 1 O O18 1 0.75000000 0.36492800 0.13504300 1 O O19 1 0.75000000 0.99266500 0.45457200 1 O O20 1 0.75000000 0.69777000 0.37778900 1 O O21 1 0.25000000 0.63507200 0.86495700 1 O O22 1 0.25000000 0.19777000 0.12221100 1 O O23 1 0.50314500 0.27525900 0.46404900 1 O O24 1 0.00958600 0.60873700 0.20498300 1 O O25 1 0.25000000 0.49266500 0.04542800 1 O O26 1 0.49685500 0.77525900 0.03595100 1 O O27 1 0.99685500 0.27525900 0.46404900 1 O O28 1 0.00314500 0.77525900 0.03595100 1 O O29 1 0.25000000 0.60829400 0.67874200 1 O O30 1 0.49041400 0.89126300 0.70498300 1 O O31 1 0.99041400 0.10873700 0.29501700 1 O O32 1 0.50958600 0.39126300 0.79501700 1 O O33 1 0.75000000 0.50733500 0.95457200 1 O O34 1 0.99041400 0.39126300 0.79501700 1 O O35 1 0.75000000 0.13507200 0.63504300 1 O O36 1 0.50958600 0.10873700 0.29501700 1 O O37 1 0.25000000 0.00733500 0.54542800 1 O O38 1 0.50314500 0.22474100 0.96404900 1 O O39 1 0.00958600 0.89126300 0.70498300 1 O O40 1 0.99685500 0.22474100 0.96404900 1 O O41 1 0.75000000 0.10829400 0.82125800 1 O O42 1 0.25000000 0.86492800 0.36495700 1 O O43 1 0.75000000 0.80223000 0.87778900 1 O O44 1 0.49041400 0.60873700 0.20498300 1 O O45 1 0.25000000 0.30223000 0.62221100 1 O O46 1 0.49685500 0.72474100 0.53595100 1 O O47 1 0.25000000 0.89170600 0.17874200 1 " 21898,mp-21898,False,0.12193816587500006,-3.146901842333334,1998,"# generated using pymatgen data_SrTbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04834500 _cell_length_b 6.22670800 _cell_length_c 8.59764500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTbO3 _chemical_formula_sum 'Sr4 Tb4 O12' _cell_volume 323.79830019 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.98332700 0.05068900 0.25000000 1 Sr Sr1 1 0.48332700 0.44931100 0.75000000 1 Sr Sr2 1 0.51667300 0.55068900 0.25000000 1 Sr Sr3 1 0.01667300 0.94931100 0.75000000 1 Tb Tb4 1 0.50000000 0.00000000 0.00000000 1 Tb Tb5 1 0.00000000 0.50000000 0.00000000 1 Tb Tb6 1 0.00000000 0.50000000 0.50000000 1 Tb Tb7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.20279900 0.20540000 0.56038700 1 O O9 1 0.70279900 0.29460000 0.43961300 1 O O10 1 0.29720100 0.70540000 0.93961300 1 O O11 1 0.79720100 0.79460000 0.06038700 1 O O12 1 0.79720100 0.79460000 0.43961300 1 O O13 1 0.29720100 0.70540000 0.56038700 1 O O14 1 0.70279900 0.29460000 0.06038700 1 O O15 1 0.20279900 0.20540000 0.93961300 1 O O16 1 0.11305100 0.44969400 0.25000000 1 O O17 1 0.61305100 0.05030600 0.75000000 1 O O18 1 0.38694900 0.94969400 0.25000000 1 O O19 1 0.88694900 0.55030600 0.75000000 1 " 19841,mp-19841,False,0.0,-0.7328356575000008,1998,"# generated using pymatgen data_ErGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39550200 _cell_length_b 6.99815600 _cell_length_c 7.25655300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErGeRu _chemical_formula_sum 'Er4 Ge4 Ru4' _cell_volume 223.21453599 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.48784300 0.19219400 1 Er Er1 1 0.75000000 0.51215700 0.80780600 1 Er Er2 1 0.25000000 0.98784300 0.30780600 1 Er Er3 1 0.75000000 0.01215700 0.69219400 1 Ge Ge4 1 0.25000000 0.79570500 0.89289800 1 Ge Ge5 1 0.75000000 0.20429500 0.10710200 1 Ge Ge6 1 0.25000000 0.29570500 0.60710200 1 Ge Ge7 1 0.75000000 0.70429500 0.39289800 1 Ru Ru8 1 0.75000000 0.84408700 0.06269100 1 Ru Ru9 1 0.25000000 0.15591300 0.93730900 1 Ru Ru10 1 0.75000000 0.34408700 0.43730900 1 Ru Ru11 1 0.25000000 0.65591300 0.56269100 1 " 20354,mp-20354,False,0.0,-0.20149131597701184,1998,"# generated using pymatgen data_MgMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90079400 _cell_length_b 3.90079400 _cell_length_c 6.55619600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgMnGe _chemical_formula_sum 'Mg2 Mn2 Ge2' _cell_volume 99.76034913 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.16803700 1 Mg Mg1 1 0.50000000 0.00000000 0.83196300 1 Mn Mn2 1 0.00000000 0.00000000 0.50000000 1 Mn Mn3 1 0.50000000 0.50000000 0.50000000 1 Ge Ge4 1 0.50000000 0.00000000 0.26168800 1 Ge Ge5 1 0.00000000 0.50000000 0.73831200 1 " 20626,mp-20626,False,0.0,-0.6893262727777779,1998,"# generated using pymatgen data_DyTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05195200 _cell_length_b 4.05195200 _cell_length_c 7.66984600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyTiGe _chemical_formula_sum 'Dy2 Ti2 Ge2' _cell_volume 125.92594771 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.50000000 0.34353500 1 Dy Dy1 1 0.50000000 0.00000000 0.65646500 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.24443300 1 Ge Ge5 1 0.00000000 0.50000000 0.75556700 1 " 1069819,mp-1069819,False,0.3104801175000018,-1.2313149919999993,1998,"# generated using pymatgen data_Sn(NF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13231232 _cell_length_b 5.13231232 _cell_length_c 3.73740080 _cell_angle_alpha 73.30856633 _cell_angle_beta 73.30856633 _cell_angle_gamma 62.09579572 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn(NF)2 _chemical_formula_sum 'Sn1 N2 F2' _cell_volume 81.96476794 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 N N1 1 0.46199400 0.46199400 0.90606900 1 N N2 1 0.53800600 0.53800600 0.09393100 1 F F3 1 0.17235600 0.17235600 0.36347100 1 F F4 1 0.82764400 0.82764400 0.63652900 1 " 21710,mp-21710,False,0.0,-0.7222715880555555,1998,"# generated using pymatgen data_CaGeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55712100 _cell_length_b 7.84862500 _cell_length_c 21.76446000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGeAu _chemical_formula_sum 'Ca12 Ge12 Au12' _cell_volume 778.45235309 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.71639400 0.00060700 1 Ca Ca1 1 0.75000000 0.28360600 0.99939300 1 Ca Ca2 1 0.75000000 0.21639400 0.49939300 1 Ca Ca3 1 0.25000000 0.78360600 0.50060700 1 Ca Ca4 1 0.25000000 0.79133200 0.16612800 1 Ca Ca5 1 0.75000000 0.20866800 0.83387200 1 Ca Ca6 1 0.75000000 0.29133200 0.33387200 1 Ca Ca7 1 0.25000000 0.70866800 0.66612800 1 Ca Ca8 1 0.25000000 0.70754100 0.33295000 1 Ca Ca9 1 0.75000000 0.29245900 0.66705000 1 Ca Ca10 1 0.75000000 0.20754100 0.16705000 1 Ca Ca11 1 0.25000000 0.79245900 0.83295000 1 Ge Ge12 1 0.75000000 0.58617300 0.10361800 1 Ge Ge13 1 0.75000000 0.91382700 0.60361800 1 Ge Ge14 1 0.25000000 0.08617300 0.39638200 1 Ge Ge15 1 0.25000000 0.41691700 0.77115400 1 Ge Ge16 1 0.75000000 0.58308300 0.22884600 1 Ge Ge17 1 0.75000000 0.91691700 0.72884600 1 Ge Ge18 1 0.25000000 0.41382700 0.89638200 1 Ge Ge19 1 0.25000000 0.08308300 0.27115400 1 Ge Ge20 1 0.25000000 0.40999800 0.56907600 1 Ge Ge21 1 0.75000000 0.59000200 0.43092400 1 Ge Ge22 1 0.75000000 0.90999800 0.93092400 1 Ge Ge23 1 0.25000000 0.09000200 0.06907600 1 Au Au24 1 0.25000000 0.08408400 0.93244800 1 Au Au25 1 0.75000000 0.91591600 0.06755200 1 Au Au26 1 0.75000000 0.58408400 0.56755200 1 Au Au27 1 0.25000000 0.41591600 0.43244800 1 Au Au28 1 0.25000000 0.08754600 0.73831100 1 Au Au29 1 0.75000000 0.58754600 0.76168900 1 Au Au30 1 0.25000000 0.41245400 0.23831100 1 Au Au31 1 0.25000000 0.08364000 0.59421100 1 Au Au32 1 0.75000000 0.91636000 0.40578900 1 Au Au33 1 0.75000000 0.58364000 0.90578900 1 Au Au34 1 0.25000000 0.41636000 0.09421100 1 Au Au35 1 0.75000000 0.91245400 0.26168900 1 " 20759,mp-20759,False,0.22202421735632072,-0.22867657819923318,1998,"# generated using pymatgen data_SrMnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75674100 _cell_length_b 4.75674100 _cell_length_c 7.63974300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMnSn _chemical_formula_sum 'Sr2 Mn2 Sn2' _cell_volume 172.86129392 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.32010500 1 Sr Sr1 1 0.50000000 0.00000000 0.67989500 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 Sn Sn4 1 0.00000000 0.50000000 0.80089400 1 Sn Sn5 1 0.50000000 0.00000000 0.19910600 1 " 18860,mp-18860,False,0.0,-2.765965599074074,1998,"# generated using pymatgen data_Li2VSiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54033200 _cell_length_b 9.08670398 _cell_length_c 9.08596859 _cell_angle_alpha 89.99998216 _cell_angle_beta 90.00168378 _cell_angle_gamma 90.00046530 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VSiO5 _chemical_formula_sum 'Li8 V4 Si4 O20' _cell_volume 374.85665150 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.49996100 0.00000800 0.00002000 1 Li Li1 1 0.50001300 0.49998200 0.49999000 1 Li Li2 1 0.49998600 0.49998900 0.00001900 1 Li Li3 1 0.50001800 0.99999400 0.49998900 1 Li Li4 1 0.49994700 0.25000100 0.75006800 1 Li Li5 1 0.50006300 0.74999400 0.24994600 1 Li Li6 1 0.49991100 0.25000200 0.24994000 1 Li Li7 1 0.50005800 0.74999200 0.75006400 1 V V8 1 0.08367500 0.75000400 0.50012700 1 V V9 1 0.91662900 0.24998300 0.49994800 1 V V10 1 0.08320700 0.25001400 0.99994500 1 V V11 1 0.91664000 0.75000300 0.00003200 1 Si Si12 1 0.99994100 0.49999900 0.74997900 1 Si Si13 1 0.00003700 0.99999300 0.25001100 1 Si Si14 1 0.00003400 0.50000900 0.25001700 1 Si Si15 1 0.99994000 0.00000200 0.74998500 1 O O16 1 0.71283600 0.25002200 0.99997600 1 O O17 1 0.71331300 0.75000100 0.50006200 1 O O18 1 0.28707800 0.75000700 0.99993200 1 O O19 1 0.28686600 0.24999500 0.49999500 1 O O20 1 0.21676600 0.60277000 0.35277400 1 O O21 1 0.21659300 0.10280000 0.85273700 1 O O22 1 0.21658100 0.39719900 0.14721000 1 O O23 1 0.21684900 0.89727700 0.64730400 1 O O24 1 0.78321200 0.39724500 0.35274100 1 O O25 1 0.78333200 0.89719800 0.85275500 1 O O26 1 0.78337200 0.60279300 0.14723400 1 O O27 1 0.78321400 0.10277000 0.64723800 1 O O28 1 0.78323600 0.39721100 0.64723600 1 O O29 1 0.78337300 0.89721000 0.14722800 1 O O30 1 0.78333000 0.60280700 0.85274800 1 O O31 1 0.78319400 0.10273600 0.35273800 1 O O32 1 0.21684900 0.60272700 0.64729800 1 O O33 1 0.21656700 0.10281600 0.14720900 1 O O34 1 0.21660800 0.39721100 0.85273800 1 O O35 1 0.21677100 0.89723400 0.35276700 1 " 22405,mp-22405,False,0.19786349939393588,0.19064010318181926,1998,"# generated using pymatgen data_Ni(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04918500 _cell_length_b 7.05977700 _cell_length_c 7.26975900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni(C2N3)2 _chemical_formula_sum 'Ni2 C8 N12' _cell_volume 310.46158003 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.50000000 0.50000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.74317600 0.15553600 0.65545300 1 C C3 1 0.24317600 0.34446400 0.84454700 1 C C4 1 0.74317600 0.15553600 0.34454700 1 C C5 1 0.24317600 0.34446400 0.15545300 1 C C6 1 0.75682400 0.65553600 0.15545300 1 C C7 1 0.25682400 0.84446400 0.34454700 1 C C8 1 0.25682400 0.84446400 0.65545300 1 C C9 1 0.75682400 0.65553600 0.84454700 1 N N10 1 0.82737700 0.72728000 0.00000000 1 N N11 1 0.32737700 0.77272000 0.50000000 1 N N12 1 0.79825600 0.09683800 0.20068100 1 N N13 1 0.29825600 0.40316200 0.29931900 1 N N14 1 0.70174400 0.59683800 0.29931900 1 N N15 1 0.20174400 0.90316200 0.20068100 1 N N16 1 0.20174400 0.90316200 0.79931900 1 N N17 1 0.70174400 0.59683800 0.70068100 1 N N18 1 0.29825600 0.40316200 0.70068100 1 N N19 1 0.79825600 0.09683800 0.79931900 1 N N20 1 0.67262300 0.22728000 0.50000000 1 N N21 1 0.17262300 0.27272000 0.00000000 1 " 21436,mp-21436,False,0.0,-0.5965893966666656,1998,"# generated using pymatgen data_GdCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56587411 _cell_length_b 4.56587411 _cell_length_c 7.32679600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000158 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdCuSn _chemical_formula_sum 'Gd2 Cu2 Sn2' _cell_volume 132.27951386 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.49968300 1 Gd Gd1 1 0.00000000 0.00000000 0.99968300 1 Cu Cu2 1 0.66666700 0.33333300 0.31253700 1 Cu Cu3 1 0.33333300 0.66666700 0.81253700 1 Sn Sn4 1 0.33333300 0.66666700 0.23098000 1 Sn Sn5 1 0.66666700 0.33333300 0.73098000 1 " 1205190,mp-1205190,False,0.0,-1.7947774789942528,1998,"# generated using pymatgen data_CsMoAsH2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94835846 _cell_length_b 10.22118238 _cell_length_c 11.32824733 _cell_angle_alpha 63.28666004 _cell_angle_beta 69.65074494 _cell_angle_gamma 72.54217954 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMoAsH2O7 _chemical_formula_sum 'Cs4 Mo4 As4 H8 O28' _cell_volume 759.36124176 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.67852000 0.69473600 0.33615500 1 Cs Cs1 1 0.32148000 0.30526400 0.66384500 1 Cs Cs2 1 0.80692200 0.31446300 0.04344000 1 Cs Cs3 1 0.19307800 0.68553700 0.95656000 1 Mo Mo4 1 0.12541300 0.76246400 0.36760700 1 Mo Mo5 1 0.87458700 0.23753600 0.63239300 1 Mo Mo6 1 0.86967600 0.69007300 0.69361100 1 Mo Mo7 1 0.13032400 0.30992700 0.30638900 1 As As8 1 0.20209600 0.95723100 0.55570900 1 As As9 1 0.79790400 0.04276900 0.44429100 1 As As10 1 0.69395100 0.92166600 0.86643400 1 As As11 1 0.30604900 0.07833400 0.13356600 1 H H12 1 0.48293100 0.87020400 0.61467300 1 H H13 1 0.51706900 0.12979600 0.38532700 1 H H14 1 0.68224000 0.99892300 0.02719100 1 H H15 1 0.31776000 0.00107700 0.97280900 1 H H16 1 0.49793400 0.53831000 0.19811500 1 H H17 1 0.50206600 0.46169000 0.80188500 1 H H18 1 0.54359100 0.68037400 0.06767500 1 H H19 1 0.45640900 0.31962600 0.93232500 1 O O20 1 0.09006600 0.84632000 0.54089500 1 O O21 1 0.90993400 0.15368000 0.45910500 1 O O22 1 0.29991200 0.08789600 0.40364300 1 O O23 1 0.70008800 0.91210400 0.59635700 1 O O24 1 0.07806100 0.03077000 0.67571400 1 O O25 1 0.92193900 0.96923000 0.32428600 1 O O26 1 0.38342800 0.82454400 0.62081900 1 O O27 1 0.61657200 0.17545600 0.37918100 1 O O28 1 0.68925700 0.09853300 0.73951100 1 O O29 1 0.31074300 0.90146700 0.26048900 1 O O30 1 0.85782000 0.78656300 0.82014700 1 O O31 1 0.14218000 0.21343700 0.17985300 1 O O32 1 0.48302400 0.87776500 0.92964000 1 O O33 1 0.51697600 0.12223500 0.07036000 1 O O34 1 0.77547200 0.92228300 0.99230300 1 O O35 1 0.22452800 0.07771700 0.00769700 1 O O36 1 0.03874400 0.54894300 0.76104000 1 O O37 1 0.96125600 0.45105700 0.23896000 1 O O38 1 0.67416900 0.61056500 0.77694400 1 O O39 1 0.32583100 0.38943500 0.22305600 1 O O40 1 0.09166700 0.73309100 0.23854800 1 O O41 1 0.90833300 0.26690900 0.76145200 1 O O42 1 0.29897200 0.61755500 0.42510000 1 O O43 1 0.70102800 0.38244500 0.57490000 1 O O44 1 0.92404700 0.67968100 0.51761100 1 O O45 1 0.07595300 0.32031900 0.48238900 1 O O46 1 0.59955700 0.58806900 0.13115200 1 O O47 1 0.40044300 0.41193100 0.86884800 1 " 21433,mp-21433,False,0.0,-0.6841862411111114,1998,"# generated using pymatgen data_TbTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08861100 _cell_length_b 4.08861100 _cell_length_c 7.70117800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbTiGe _chemical_formula_sum 'Tb2 Ti2 Ge2' _cell_volume 128.73858962 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.34400400 1 Tb Tb1 1 0.50000000 0.00000000 0.65599600 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.24096000 1 Ge Ge5 1 0.00000000 0.50000000 0.75904000 1 " 19859,mp-19859,False,0.0,-2.3880813806250005,1998,"# generated using pymatgen data_CuMoF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02470600 _cell_length_b 5.18833913 _cell_length_c 5.54909053 _cell_angle_alpha 62.15547231 _cell_angle_beta 65.50153575 _cell_angle_gamma 62.78085333 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuMoF6 _chemical_formula_sum 'Cu1 Mo1 F6' _cell_volume 109.96936458 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.50000000 0.50000000 0.50000000 1 F F2 1 0.24991600 0.88943800 0.24226500 1 F F3 1 0.75008400 0.11056200 0.75773500 1 F F4 1 0.41251100 0.72718900 0.73611700 1 F F5 1 0.58748900 0.27281100 0.26388300 1 F F6 1 0.87295800 0.62525300 0.25199900 1 F F7 1 0.12704200 0.37474700 0.74800100 1 " 1070264,mp-1070264,False,0.0,-0.8069664230000001,1998,"# generated using pymatgen data_La2Ni2I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16257415 _cell_length_b 4.16257415 _cell_length_c 8.91793300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000235 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Ni2I _chemical_formula_sum 'La2 Ni2 I1' _cell_volume 133.81931176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.21048500 1 La La1 1 0.00000000 0.00000000 0.78951500 1 Ni Ni2 1 0.33333300 0.66666700 0.00000000 1 Ni Ni3 1 0.66666700 0.33333300 0.00000000 1 I I4 1 0.66666700 0.33333300 0.50000000 1 " 22403,mp-22403,False,0.20987939363636166,0.19646570000000063,1998,"# generated using pymatgen data_Co(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07927700 _cell_length_b 7.14718200 _cell_length_c 7.34214500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co(C2N3)2 _chemical_formula_sum 'Co2 C8 N12' _cell_volume 319.01399135 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.50000000 0.50000000 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.74348800 0.15581200 0.65381200 1 C C3 1 0.24348800 0.34418800 0.84618800 1 C C4 1 0.74348800 0.15581200 0.34618800 1 C C5 1 0.24348800 0.34418800 0.15381200 1 C C6 1 0.75651200 0.65581200 0.15381200 1 C C7 1 0.25651200 0.84418800 0.34618800 1 C C8 1 0.25651200 0.84418800 0.65381200 1 C C9 1 0.75651200 0.65581200 0.84618800 1 N N10 1 0.82532700 0.72843500 0.00000000 1 N N11 1 0.32532700 0.77156500 0.50000000 1 N N12 1 0.79952000 0.09850400 0.20365000 1 N N13 1 0.29952000 0.40149600 0.29635000 1 N N14 1 0.70048000 0.59850400 0.29635000 1 N N15 1 0.20048000 0.90149600 0.20365000 1 N N16 1 0.20048000 0.90149600 0.79635000 1 N N17 1 0.70048000 0.59850400 0.70365000 1 N N18 1 0.29952000 0.40149600 0.70365000 1 N N19 1 0.79952000 0.09850400 0.79635000 1 N N20 1 0.67467300 0.22843500 0.50000000 1 N N21 1 0.17467300 0.27156500 0.00000000 1 " 19015,mp-19015,False,0.012238547343752515,-2.1917935700000015,1998,"# generated using pymatgen data_VCrMoO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64009100 _cell_length_b 6.75485166 _cell_length_c 8.02104438 _cell_angle_alpha 96.01776598 _cell_angle_beta 90.03781601 _cell_angle_gamma 101.40602234 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCrMoO7 _chemical_formula_sum 'V2 Cr2 Mo2 O14' _cell_volume 297.82794937 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.69128400 0.76125700 0.33666000 1 V V1 1 0.30871600 0.23874300 0.66334000 1 Cr Cr2 1 0.17029800 0.68803800 0.59554000 1 Cr Cr3 1 0.82970200 0.31196200 0.40446000 1 Mo Mo4 1 0.70251800 0.78715400 0.89046800 1 Mo Mo5 1 0.29748200 0.21284600 0.10953200 1 O O6 1 0.77791600 0.04875000 0.89952500 1 O O7 1 0.22208400 0.95125000 0.10047500 1 O O8 1 0.42726900 0.70601400 0.76820900 1 O O9 1 0.57273100 0.29398600 0.23179100 1 O O10 1 0.93233700 0.68303500 0.78026600 1 O O11 1 0.06766300 0.31696500 0.21973400 1 O O12 1 0.20304700 0.98808000 0.61234700 1 O O13 1 0.79695300 0.01192000 0.38765300 1 O O14 1 0.10596700 0.37730600 0.57601800 1 O O15 1 0.89403300 0.62269400 0.42398200 1 O O16 1 0.33491800 0.29413600 0.89100400 1 O O17 1 0.66508200 0.70586400 0.10899600 1 O O18 1 0.58619400 0.30719600 0.58234800 1 O O19 1 0.41380600 0.69280400 0.41765200 1 " 19445,mp-19445,False,0.011031751607143647,-3.184178312380953,1998,"# generated using pymatgen data_LiLa4NiO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96753864 _cell_length_b 6.96753864 _cell_length_c 5.35436500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.85408849 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa4NiO8 _chemical_formula_sum 'Li1 La4 Ni1 O8' _cell_volume 184.27012299 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.63674000 0.36326000 0.50000000 1 La La2 1 0.36326000 0.63674000 0.50000000 1 La La3 1 0.86238500 0.13761500 0.00000000 1 La La4 1 0.13761500 0.86238500 0.00000000 1 Ni Ni5 1 0.00000000 0.00000000 0.50000000 1 O O6 1 0.82312900 0.17687100 0.50000000 1 O O7 1 0.68047600 0.31952400 0.00000000 1 O O8 1 0.31952400 0.68047600 0.00000000 1 O O9 1 0.17687100 0.82312900 0.50000000 1 O O10 1 0.75442600 0.75442600 0.25663600 1 O O11 1 0.24557400 0.24557400 0.74336400 1 O O12 1 0.24557400 0.24557400 0.25663600 1 O O13 1 0.75442600 0.75442600 0.74336400 1 " 19003,mp-19003,False,0.026164924374999288,-2.6382909418750007,1998,"# generated using pymatgen data_MgV2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42720392 _cell_length_b 5.42720392 _cell_length_c 11.21048800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 139.86093029 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgV2O5 _chemical_formula_sum 'Mg2 V4 O10' _cell_volume 212.86167157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.10858500 0.89141500 0.75000000 1 Mg Mg1 1 0.89141500 0.10858500 0.25000000 1 V V2 1 0.79896800 0.20103200 0.59788600 1 V V3 1 0.20103200 0.79896800 0.40211400 1 V V4 1 0.20103200 0.79896800 0.09788600 1 V V5 1 0.79896800 0.20103200 0.90211400 1 O O6 1 0.30395700 0.69604300 0.25000000 1 O O7 1 0.69604300 0.30395700 0.75000000 1 O O8 1 0.76443100 0.23556900 0.07739400 1 O O9 1 0.23556900 0.76443100 0.92260600 1 O O10 1 0.23556900 0.76443100 0.57739400 1 O O11 1 0.76443100 0.23556900 0.42260600 1 O O12 1 0.95887000 0.04113000 0.62787700 1 O O13 1 0.04113000 0.95887000 0.37212300 1 O O14 1 0.95887000 0.04113000 0.87212300 1 O O15 1 0.04113000 0.95887000 0.12787700 1 " 21712,mp-21712,False,0.0,-0.7955875847222226,1998,"# generated using pymatgen data_Tb2Ti3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05739600 _cell_length_b 7.18623500 _cell_length_c 13.49170300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Ti3Ge4 _chemical_formula_sum 'Tb8 Ti12 Ge16' _cell_volume 684.24664141 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00311000 0.17315100 0.40495400 1 Tb Tb1 1 0.50311000 0.32684900 0.09504600 1 Tb Tb2 1 0.49689000 0.67315100 0.59504600 1 Tb Tb3 1 0.99689000 0.82684900 0.90495400 1 Tb Tb4 1 0.99689000 0.82684900 0.59504600 1 Tb Tb5 1 0.49689000 0.67315100 0.90495400 1 Tb Tb6 1 0.50311000 0.32684900 0.40495400 1 Tb Tb7 1 0.00311000 0.17315100 0.09504600 1 Ti Ti8 1 0.34106800 0.83213900 0.12793800 1 Ti Ti9 1 0.84106800 0.66786100 0.37206200 1 Ti Ti10 1 0.65893200 0.16786100 0.62793800 1 Ti Ti11 1 0.15893200 0.33213900 0.87206200 1 Ti Ti12 1 0.15893200 0.33213900 0.62793800 1 Ti Ti13 1 0.65893200 0.16786100 0.87206200 1 Ti Ti14 1 0.33339600 0.00918800 0.75000000 1 Ti Ti15 1 0.84106800 0.66786100 0.12793800 1 Ti Ti16 1 0.66660400 0.99081200 0.25000000 1 Ti Ti17 1 0.16660400 0.50918800 0.25000000 1 Ti Ti18 1 0.83339600 0.49081200 0.75000000 1 Ti Ti19 1 0.34106800 0.83213900 0.37206200 1 Ge Ge20 1 0.32788700 0.04420200 0.54470100 1 Ge Ge21 1 0.82788700 0.45579800 0.95529900 1 Ge Ge22 1 0.67211300 0.95579800 0.04470100 1 Ge Ge23 1 0.17211300 0.54420200 0.45529900 1 Ge Ge24 1 0.17211300 0.54420200 0.04470100 1 Ge Ge25 1 0.67211300 0.95579800 0.45529900 1 Ge Ge26 1 0.82788700 0.45579800 0.54470100 1 Ge Ge27 1 0.32788700 0.04420200 0.95529900 1 Ge Ge28 1 0.80852000 0.36561200 0.25000000 1 Ge Ge29 1 0.30852000 0.13438800 0.25000000 1 Ge Ge30 1 0.69148000 0.86561200 0.75000000 1 Ge Ge31 1 0.19148000 0.63438800 0.75000000 1 Ge Ge32 1 0.03932800 0.86770900 0.25000000 1 Ge Ge33 1 0.53932800 0.63229100 0.25000000 1 Ge Ge34 1 0.46067200 0.36770900 0.75000000 1 Ge Ge35 1 0.96067200 0.13229100 0.75000000 1 " 21376,mp-21376,False,0.10143241976191142,-2.8711712971428573,1998,"# generated using pymatgen data_Nd2CuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01343203 _cell_length_b 7.01343203 _cell_length_c 7.01343203 _cell_angle_alpha 148.89595089 _cell_angle_beta 148.89595089 _cell_angle_gamma 44.56448366 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2CuO4 _chemical_formula_sum 'Nd2 Cu1 O4' _cell_volume 91.78752602 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.36208600 0.36208600 0.00000000 1 Nd Nd1 1 0.63791400 0.63791400 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.18478900 0.18478900 0.00000000 1 O O4 1 0.81521100 0.81521100 0.00000000 1 O O5 1 0.50000000 0.00000000 0.50000000 1 O O6 1 0.00000000 0.50000000 0.50000000 1 " 555873,mp-555873,False,0.0,-1.9570926885714286,1998,"# generated using pymatgen data_Rb2MoAs2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66609300 _cell_length_b 7.79360989 _cell_length_c 9.23294708 _cell_angle_alpha 109.83136938 _cell_angle_beta 102.36523489 _cell_angle_gamma 87.98525874 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2MoAs2O9 _chemical_formula_sum 'Rb4 Mo2 As4 O18' _cell_volume 506.46205442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.91635700 0.25257000 0.63454300 1 Rb Rb1 1 0.18956700 0.83135400 0.88117300 1 Rb Rb2 1 0.08364300 0.74743000 0.36545700 1 Rb Rb3 1 0.81043300 0.16864600 0.11882700 1 Mo Mo4 1 0.42611700 0.23668000 0.74526900 1 Mo Mo5 1 0.57388300 0.76332000 0.25473100 1 As As6 1 0.31661000 0.34801000 0.09816800 1 As As7 1 0.68339000 0.65199000 0.90183200 1 As As8 1 0.67229200 0.83595600 0.64232500 1 As As9 1 0.32770800 0.16404400 0.35767500 1 O O10 1 0.73090500 0.94751000 0.33543100 1 O O11 1 0.48295900 0.22235900 0.53733000 1 O O12 1 0.28699200 0.42189600 0.76726600 1 O O13 1 0.71300800 0.57810400 0.23273400 1 O O14 1 0.65513600 0.05985800 0.75457500 1 O O15 1 0.33083000 0.58074800 0.16059400 1 O O16 1 0.51704100 0.77764100 0.46267000 1 O O17 1 0.56899200 0.70336300 0.72945200 1 O O18 1 0.34486400 0.94014200 0.24542500 1 O O19 1 0.11286100 0.24865600 0.02479500 1 O O20 1 0.88713900 0.75134400 0.97520500 1 O O21 1 0.88086200 0.78068200 0.62439500 1 O O22 1 0.46140600 0.24676100 0.97251300 1 O O23 1 0.43100800 0.29663700 0.27054800 1 O O24 1 0.26909500 0.05249000 0.66456900 1 O O25 1 0.66917000 0.41925200 0.83940600 1 O O26 1 0.11913800 0.21931800 0.37560500 1 O O27 1 0.53859400 0.75323900 0.02748700 1 " 21267,mp-21267,False,0.01357888566666876,-0.7948352709999995,1998,"# generated using pymatgen data_Yb2InPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46226300 _cell_length_b 7.46226300 _cell_length_c 3.99577300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2InPd2 _chemical_formula_sum 'Yb4 In2 Pd4' _cell_volume 222.50609427 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.33287900 0.83287900 0.50000000 1 Yb Yb1 1 0.83287900 0.66712100 0.50000000 1 Yb Yb2 1 0.16712100 0.33287900 0.50000000 1 Yb Yb3 1 0.66712100 0.16712100 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Pd Pd6 1 0.36547500 0.13452500 0.00000000 1 Pd Pd7 1 0.86547500 0.36547500 0.00000000 1 Pd Pd8 1 0.13452500 0.63452500 0.00000000 1 Pd Pd9 1 0.63452500 0.86547500 0.00000000 1 " 556333,mp-556333,False,0.0,-2.1947315110681824,1998,"# generated using pymatgen data_K2ZnCu3P3O12F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.60545900 _cell_length_b 4.97339000 _cell_length_c 8.04599219 _cell_angle_alpha 89.27440427 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZnCu3P3O12F _chemical_formula_sum 'K4 Zn2 Cu6 P6 O24 F2' _cell_volume 584.40309447 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.45197300 0.36226600 1 K K1 1 0.50000000 0.50000000 0.00000000 1 K K2 1 0.75000000 0.54802700 0.63773400 1 K K3 1 0.00000000 0.50000000 0.00000000 1 Zn Zn4 1 0.75000000 0.02688200 0.95358700 1 Zn Zn5 1 0.25000000 0.97311800 0.04641300 1 Cu Cu6 1 0.63626600 0.06723400 0.35621000 1 Cu Cu7 1 0.86373400 0.06723400 0.35621000 1 Cu Cu8 1 0.13626600 0.93276600 0.64379000 1 Cu Cu9 1 0.36373400 0.93276600 0.64379000 1 Cu Cu10 1 0.00000000 0.50000000 0.50000000 1 Cu Cu11 1 0.50000000 0.50000000 0.50000000 1 P P12 1 0.06667500 0.99752000 0.29559600 1 P P13 1 0.75000000 0.51867900 0.17739400 1 P P14 1 0.93332500 0.00248000 0.70440400 1 P P15 1 0.25000000 0.48132100 0.82260600 1 P P16 1 0.56667500 0.00248000 0.70440400 1 P P17 1 0.43332500 0.99752000 0.29559600 1 O O18 1 0.33792800 0.56898700 0.72757300 1 O O19 1 0.66207200 0.43101300 0.27242700 1 O O20 1 0.52836200 0.05938900 0.21830800 1 O O21 1 0.75000000 0.41185800 0.99658800 1 O O22 1 0.86003100 0.91754900 0.83092600 1 O O23 1 0.57925100 0.83153600 0.53984600 1 O O24 1 0.25000000 0.58814200 0.00341200 1 O O25 1 0.47163800 0.94061100 0.78169200 1 O O26 1 0.92325700 0.30618400 0.65868200 1 O O27 1 0.25000000 0.16642000 0.83036300 1 O O28 1 0.36003100 0.08245100 0.16907400 1 O O29 1 0.16207200 0.56898700 0.72757300 1 O O30 1 0.42074900 0.16846400 0.46015400 1 O O31 1 0.57674300 0.30618400 0.65868200 1 O O32 1 0.02836200 0.94061100 0.78169200 1 O O33 1 0.42325700 0.69381600 0.34131800 1 O O34 1 0.92074900 0.83153600 0.53984600 1 O O35 1 0.63996900 0.91754900 0.83092600 1 O O36 1 0.97163800 0.05938900 0.21830800 1 O O37 1 0.75000000 0.83358000 0.16963700 1 O O38 1 0.07925100 0.16846400 0.46015400 1 O O39 1 0.83792800 0.43101300 0.27242700 1 O O40 1 0.07674300 0.69381600 0.34131800 1 O O41 1 0.13996900 0.08245100 0.16907400 1 F F42 1 0.75000000 0.05519400 0.48790000 1 F F43 1 0.25000000 0.94480600 0.51210000 1 " 19070,mp-19070,False,0.0280495223611128,-2.5975581400718384,1998,"# generated using pymatgen data_Sr3Mn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88005279 _cell_length_b 3.88005215 _cell_length_c 10.50390485 _cell_angle_alpha 100.64339291 _cell_angle_beta 100.64339295 _cell_angle_gamma 90.00000238 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Mn2O7 _chemical_formula_sum 'Sr3 Mn2 O7' _cell_volume 152.64461828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.49999900 0.50000000 0.00000000 1 Sr Sr1 1 0.31703100 0.31703300 0.63406400 1 Sr Sr2 1 0.68296900 0.68296700 0.36593500 1 Mn Mn3 1 0.09730900 0.09730900 0.19461700 1 Mn Mn4 1 0.90269100 0.90269100 0.80538300 1 O O5 1 0.90423000 0.40423100 0.80846200 1 O O6 1 0.40423100 0.90423100 0.80846200 1 O O7 1 0.09577000 0.59576900 0.19153800 1 O O8 1 0.59576900 0.09576900 0.19153800 1 O O9 1 0.80738000 0.80738200 0.61476200 1 O O10 1 0.00000000 0.00000000 0.00000000 1 O O11 1 0.19261800 0.19261800 0.38523800 1 " 22480,mp-22480,False,0.0,-0.6376167399999998,1998,"# generated using pymatgen data_GdScSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33712102 _cell_length_b 8.33712102 _cell_length_c 8.33712102 _cell_angle_alpha 150.73093411 _cell_angle_beta 150.73093411 _cell_angle_gamma 41.86951864 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdScSi _chemical_formula_sum 'Gd2 Sc2 Si2' _cell_volume 138.19647601 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.67787500 0.67787500 0.00000000 1 Gd Gd1 1 0.32212500 0.32212500 0.00000000 1 Sc Sc2 1 0.00000000 0.50000000 0.50000000 1 Sc Sc3 1 0.50000000 0.00000000 0.50000000 1 Si Si4 1 0.87495400 0.87495400 0.00000000 1 Si Si5 1 0.12504600 0.12504600 0.00000000 1 " 20869,mp-20869,False,0.0,-0.6915326544444452,1998,"# generated using pymatgen data_GdTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07152800 _cell_length_b 4.07152800 _cell_length_c 7.80834200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdTiGe _chemical_formula_sum 'Gd2 Ti2 Ge2' _cell_volume 129.44154216 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.50000000 0.34696400 1 Gd Gd1 1 0.50000000 0.00000000 0.65303600 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.23546100 1 Ge Ge5 1 0.00000000 0.50000000 0.76453900 1 " 20048,mp-20048,False,0.0,-0.6785583859523803,1998,"# generated using pymatgen data_U(Ni2P)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02046000 _cell_length_b 7.02046000 _cell_length_c 3.65827400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(Ni2P)2 _chemical_formula_sum 'U2 Ni8 P4' _cell_volume 180.30483340 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50000000 0.50000000 0.00000000 1 U U1 1 0.00000000 0.00000000 0.50000000 1 Ni Ni2 1 0.59017000 0.16072200 0.50000000 1 Ni Ni3 1 0.40983000 0.83927800 0.50000000 1 Ni Ni4 1 0.16072200 0.59017000 0.50000000 1 Ni Ni5 1 0.83927800 0.40983000 0.50000000 1 Ni Ni6 1 0.09017000 0.33927800 0.00000000 1 Ni Ni7 1 0.90983000 0.66072200 0.00000000 1 Ni Ni8 1 0.66072200 0.90983000 0.00000000 1 Ni Ni9 1 0.33927800 0.09017000 0.00000000 1 P P10 1 0.21808300 0.78191700 0.00000000 1 P P11 1 0.28191700 0.28191700 0.50000000 1 P P12 1 0.71808300 0.71808300 0.50000000 1 P P13 1 0.78191700 0.21808300 0.00000000 1 " 20212,mp-20212,False,0.02047031986110248,-2.939902889999999,1998,"# generated using pymatgen data_BaPr2CuO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82016800 _cell_length_b 6.82016800 _cell_length_c 5.90272300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPr2CuO5 _chemical_formula_sum 'Ba2 Pr4 Cu2 O10' _cell_volume 274.56333964 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.00000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Pr Pr2 1 0.32680700 0.82680700 0.50000000 1 Pr Pr3 1 0.82680700 0.67319300 0.50000000 1 Pr Pr4 1 0.17319300 0.32680700 0.50000000 1 Pr Pr5 1 0.67319300 0.17319300 0.50000000 1 Cu Cu6 1 0.00000000 0.50000000 0.00000000 1 Cu Cu7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.13860000 0.63860000 0.24186600 1 O O9 1 0.86140000 0.36140000 0.24186600 1 O O10 1 0.36140000 0.13860000 0.24186600 1 O O11 1 0.63860000 0.86140000 0.24186600 1 O O12 1 0.13860000 0.63860000 0.75813400 1 O O13 1 0.63860000 0.86140000 0.75813400 1 O O14 1 0.36140000 0.13860000 0.75813400 1 O O15 1 0.86140000 0.36140000 0.75813400 1 O O16 1 0.00000000 0.00000000 0.50000000 1 O O17 1 0.50000000 0.50000000 0.50000000 1 " 22243,mp-22243,False,0.0,-1.8155962276190476,1998,"# generated using pymatgen data_LiNiAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93003300 _cell_length_b 5.98432800 _cell_length_c 10.44696000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiAsO4 _chemical_formula_sum 'Li4 Ni4 As4 O16' _cell_volume 308.21597684 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.50000000 0.00000000 0.50000000 1 Li Li2 1 0.00000000 0.50000000 0.00000000 1 Li Li3 1 0.50000000 0.50000000 0.50000000 1 Ni Ni4 1 0.99367300 0.24999900 0.27199300 1 Ni Ni5 1 0.50632700 0.24999900 0.77199300 1 Ni Ni6 1 0.00632700 0.75000000 0.72800600 1 Ni Ni7 1 0.49367300 0.75000000 0.22800700 1 As As8 1 0.06439300 0.24999900 0.59379700 1 As As9 1 0.43560700 0.24999900 0.09379600 1 As As10 1 0.93560600 0.75000000 0.40620300 1 As As11 1 0.56439300 0.75000000 0.90620400 1 O O12 1 0.78190700 0.24999900 0.09636900 1 O O13 1 0.21809200 0.75000000 0.90363100 1 O O14 1 0.71809400 0.24999900 0.59636900 1 O O15 1 0.28190800 0.75000000 0.40363100 1 O O16 1 0.70486000 0.75000000 0.05745600 1 O O17 1 0.29514000 0.24999900 0.94254400 1 O O18 1 0.20486000 0.24999900 0.44254400 1 O O19 1 0.79513900 0.75000000 0.55745600 1 O O20 1 0.22715400 0.47213200 0.66987400 1 O O21 1 0.72715400 0.52786700 0.83012600 1 O O22 1 0.77284600 0.97213300 0.33012600 1 O O23 1 0.27284600 0.02786700 0.16987400 1 O O24 1 0.77284600 0.52786700 0.33012600 1 O O25 1 0.27284600 0.47213200 0.16987400 1 O O26 1 0.22715400 0.02786700 0.66987400 1 O O27 1 0.72715400 0.97213300 0.83012600 1 " 18809,mp-18809,False,0.004896650416665871,-2.3799735346296296,1998,"# generated using pymatgen data_Li2VGeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60742600 _cell_length_b 9.33154323 _cell_length_c 9.33158708 _cell_angle_alpha 89.99974819 _cell_angle_beta 89.99987705 _cell_angle_gamma 89.99955299 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2VGeO5 _chemical_formula_sum 'Li8 V4 Ge4 O20' _cell_volume 401.20593991 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000800 0.25000000 0.25000300 1 Li Li1 1 0.00000000 0.75000000 0.75000500 1 Li Li2 1 0.00000900 0.99999200 0.00000000 1 Li Li3 1 0.99999800 0.50000000 0.50000000 1 Li Li4 1 0.00001000 0.50000800 0.00000000 1 Li Li5 1 0.99999900 0.00000000 0.50000000 1 Li Li6 1 0.00000700 0.25000000 0.74999700 1 Li Li7 1 0.00000000 0.75000000 0.24999500 1 V V8 1 0.59457400 0.74999800 0.49999900 1 V V9 1 0.40542000 0.25000200 0.49999900 1 V V10 1 0.59465000 0.25000100 0.00000100 1 V V11 1 0.40545000 0.74999900 0.00000000 1 Ge Ge12 1 0.49999100 0.50000300 0.25000600 1 Ge Ge13 1 0.49999100 0.99999700 0.74999400 1 Ge Ge14 1 0.49999100 0.50000300 0.74999400 1 Ge Ge15 1 0.49999000 0.99999700 0.25000500 1 O O16 1 0.23018900 0.25000000 0.00000000 1 O O17 1 0.23020100 0.75000000 0.50000000 1 O O18 1 0.76975600 0.74999900 0.00000100 1 O O19 1 0.76979800 0.24999900 0.50000000 1 O O20 1 0.73261100 0.39307000 0.14306800 1 O O21 1 0.73261900 0.89308100 0.64308200 1 O O22 1 0.73262000 0.60692000 0.64308200 1 O O23 1 0.73261100 0.10692800 0.14306900 1 O O24 1 0.73261000 0.39307200 0.85693000 1 O O25 1 0.73261900 0.89308100 0.35691800 1 O O26 1 0.73262100 0.60692100 0.35691900 1 O O27 1 0.73261100 0.10692800 0.85693100 1 O O28 1 0.26738400 0.60692600 0.85692600 1 O O29 1 0.26737800 0.10691700 0.35691700 1 O O30 1 0.26737700 0.39308100 0.64308200 1 O O31 1 0.26738400 0.89307500 0.14307500 1 O O32 1 0.26737600 0.39308000 0.35691800 1 O O33 1 0.26738300 0.89307500 0.85692500 1 O O34 1 0.26738400 0.60692700 0.14307400 1 O O35 1 0.26737800 0.10691700 0.64308300 1 " 21819,mp-21819,False,0.010299857352945807,-0.4714538151633983,1998,"# generated using pymatgen data_U2Cr30P19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.56591575 _cell_length_b 14.56591575 _cell_length_c 3.44059300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999888 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Cr30P19 _chemical_formula_sum 'U2 Cr30 P19' _cell_volume 632.17821443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.50000000 1 U U1 1 0.33333300 0.66666700 0.00000000 1 Cr Cr2 1 0.15646500 0.98140100 0.00000000 1 Cr Cr3 1 0.05819800 0.52376700 0.00000000 1 Cr Cr4 1 0.46556900 0.94180200 0.00000000 1 Cr Cr5 1 0.47623300 0.53443100 0.00000000 1 Cr Cr6 1 0.27602700 0.14652700 0.50000000 1 Cr Cr7 1 0.82493600 0.84353500 0.00000000 1 Cr Cr8 1 0.85347300 0.12950000 0.50000000 1 Cr Cr9 1 0.84740200 0.44382400 0.00000000 1 Cr Cr10 1 0.59642200 0.15259800 0.00000000 1 Cr Cr11 1 0.55617600 0.40357800 0.00000000 1 Cr Cr12 1 0.52402700 0.24820900 0.50000000 1 Cr Cr13 1 0.72418200 0.47597300 0.50000000 1 Cr Cr14 1 0.75179100 0.27581800 0.50000000 1 Cr Cr15 1 0.50934400 0.82263200 0.50000000 1 Cr Cr16 1 0.17736800 0.68671200 0.50000000 1 Cr Cr17 1 0.31328800 0.49065600 0.50000000 1 Cr Cr18 1 0.73091700 0.91780800 0.50000000 1 Cr Cr19 1 0.08219200 0.81310900 0.50000000 1 Cr Cr20 1 0.18689100 0.26908300 0.50000000 1 Cr Cr21 1 0.60230300 0.74564800 0.00000000 1 Cr Cr22 1 0.25435200 0.85665500 0.00000000 1 Cr Cr23 1 0.14334500 0.39769700 0.00000000 1 Cr Cr24 1 0.69025800 0.61929600 0.00000000 1 Cr Cr25 1 0.38070400 0.07096200 0.00000000 1 Cr Cr26 1 0.92903800 0.30974200 0.00000000 1 Cr Cr27 1 0.64479100 0.04499000 0.50000000 1 Cr Cr28 1 0.95501000 0.59980100 0.50000000 1 Cr Cr29 1 0.40019900 0.35520900 0.50000000 1 Cr Cr30 1 0.87050000 0.72397300 0.50000000 1 Cr Cr31 1 0.01859900 0.17506400 0.00000000 1 P P32 1 0.66666700 0.33333300 0.00000000 1 P P33 1 0.93790200 0.42320400 0.50000000 1 P P34 1 0.39875600 0.24042400 0.00000000 1 P P35 1 0.75957600 0.15833200 0.00000000 1 P P36 1 0.84166800 0.60124400 0.00000000 1 P P37 1 0.17056900 0.52191700 0.50000000 1 P P38 1 0.47808300 0.64865200 0.50000000 1 P P39 1 0.35134800 0.82943100 0.50000000 1 P P40 1 0.16248000 0.14552300 0.00000000 1 P P41 1 0.85447700 0.01695600 0.00000000 1 P P42 1 0.98304400 0.83752000 0.00000000 1 P P43 1 0.02840200 0.28406400 0.50000000 1 P P44 1 0.71593600 0.74433800 0.50000000 1 P P45 1 0.25566200 0.97159800 0.50000000 1 P P46 1 0.30040800 0.38024800 0.00000000 1 P P47 1 0.61975200 0.92016000 0.00000000 1 P P48 1 0.07984000 0.69959200 0.00000000 1 P P49 1 0.57679600 0.51469800 0.50000000 1 P P50 1 0.48530200 0.06209800 0.50000000 1 " 21309,mp-21309,False,0.02494247711111619,-1.8616942209999998,1998,"# generated using pymatgen data_MgTe(PbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71081074 _cell_length_b 5.71081074 _cell_length_c 5.71081074 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTe(PbO3)2 _chemical_formula_sum 'Mg1 Te1 Pb2 O6' _cell_volume 131.69773471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 0.50000000 0.50000000 0.50000000 1 Pb Pb2 1 0.75000000 0.75000000 0.75000000 1 Pb Pb3 1 0.25000000 0.25000000 0.25000000 1 O O4 1 0.25918900 0.74081100 0.25918900 1 O O5 1 0.25918900 0.74081100 0.74081100 1 O O6 1 0.74081100 0.25918900 0.25918900 1 O O7 1 0.74081100 0.74081100 0.25918900 1 O O8 1 0.25918900 0.25918900 0.74081100 1 O O9 1 0.74081100 0.25918900 0.74081100 1 " 22014,mp-22014,False,0.0,-0.8673672213333333,1998,"# generated using pymatgen data_Sc2SiB2Ir5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.24687700 _cell_length_b 9.24687700 _cell_length_c 3.13392900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SiB2Ir5 _chemical_formula_sum 'Sc4 Si2 B4 Ir10' _cell_volume 267.96576631 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.17536000 0.67536000 0.00000000 1 Sc Sc1 1 0.67536000 0.82464000 0.00000000 1 Sc Sc2 1 0.32464000 0.17536000 0.00000000 1 Sc Sc3 1 0.82464000 0.32464000 0.00000000 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 Si Si5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.37648700 0.87648700 0.00000000 1 B B7 1 0.87648700 0.62351300 0.00000000 1 B B8 1 0.12351300 0.37648700 0.00000000 1 B B9 1 0.62351300 0.12351300 0.00000000 1 Ir Ir10 1 0.00000000 0.50000000 0.50000000 1 Ir Ir11 1 0.50000000 0.00000000 0.50000000 1 Ir Ir12 1 0.28772200 0.42984600 0.50000000 1 Ir Ir13 1 0.71227900 0.57015400 0.50000000 1 Ir Ir14 1 0.57015400 0.28772200 0.50000000 1 Ir Ir15 1 0.42984600 0.71227900 0.50000000 1 Ir Ir16 1 0.92984600 0.78772100 0.50000000 1 Ir Ir17 1 0.78772100 0.07015400 0.50000000 1 Ir Ir18 1 0.21227800 0.92984600 0.50000000 1 Ir Ir19 1 0.07015400 0.21227800 0.50000000 1 " 20774,mp-20774,False,0.0,-0.5873635233333333,1998,"# generated using pymatgen data_NdCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62056640 _cell_length_b 4.62056640 _cell_length_c 7.63524300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000576 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCuSn _chemical_formula_sum 'Nd2 Cu2 Sn2' _cell_volume 141.17048336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.49219900 1 Nd Nd1 1 0.00000000 0.00000000 0.99219900 1 Cu Cu2 1 0.66666700 0.33333300 0.29928000 1 Cu Cu3 1 0.33333300 0.66666700 0.79928000 1 Sn Sn4 1 0.33333300 0.66666700 0.22452200 1 Sn Sn5 1 0.66666700 0.33333300 0.72452200 1 " 22094,mp-22094,False,0.0,-1.3060440846969685,1998,"# generated using pymatgen data_Tl2Ru2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34227013 _cell_length_b 7.34227013 _cell_length_c 7.34227013 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Ru2O7 _chemical_formula_sum 'Tl4 Ru4 O14' _cell_volume 279.88271522 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.12500000 0.12500000 0.62500000 1 Tl Tl1 1 0.12500000 0.62500000 0.12500000 1 Tl Tl2 1 0.62500000 0.12500000 0.12500000 1 Tl Tl3 1 0.12500000 0.12500000 0.12500000 1 Ru Ru4 1 0.62500000 0.62500000 0.12500000 1 Ru Ru5 1 0.62500000 0.12500000 0.62500000 1 Ru Ru6 1 0.12500000 0.62500000 0.62500000 1 Ru Ru7 1 0.62500000 0.62500000 0.62500000 1 O O8 1 0.25000000 0.25000000 0.25000000 1 O O9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.55425600 0.94574400 0.55425600 1 O O11 1 0.30425600 0.69574400 0.30425600 1 O O12 1 0.55425600 0.55425600 0.94574400 1 O O13 1 0.94574400 0.55425600 0.55425600 1 O O14 1 0.55425600 0.94574400 0.94574400 1 O O15 1 0.94574400 0.94574400 0.55425600 1 O O16 1 0.94574400 0.55425600 0.94574400 1 O O17 1 0.69574400 0.30425600 0.30425600 1 O O18 1 0.30425600 0.69574400 0.69574400 1 O O19 1 0.69574400 0.30425600 0.69574400 1 O O20 1 0.30425600 0.30425600 0.69574400 1 O O21 1 0.69574400 0.69574400 0.30425600 1 " 21310,mp-21310,False,0.0,-0.713991006666666,1998,"# generated using pymatgen data_TbGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45582100 _cell_length_b 7.08296000 _cell_length_c 7.24994300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGeRu _chemical_formula_sum 'Tb4 Ge4 Ru4' _cell_volume 228.81111491 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.25000000 0.48442900 0.69129000 1 Tb Tb1 1 0.75000000 0.51557100 0.30871000 1 Tb Tb2 1 0.25000000 0.98442900 0.80871000 1 Tb Tb3 1 0.75000000 0.01557100 0.19129000 1 Ge Ge4 1 0.25000000 0.29857100 0.10645400 1 Ge Ge5 1 0.75000000 0.70142900 0.89354600 1 Ge Ge6 1 0.25000000 0.79857100 0.39354600 1 Ge Ge7 1 0.75000000 0.20142900 0.60645400 1 Ru Ru8 1 0.75000000 0.84549900 0.56426000 1 Ru Ru9 1 0.25000000 0.15450100 0.43574000 1 Ru Ru10 1 0.75000000 0.34549900 0.93574000 1 Ru Ru11 1 0.25000000 0.65450100 0.06426000 1 " 1078184,mp-1078184,False,0.0,-1.5472177235714273,1998,"# generated using pymatgen data_Eu4Bi2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33571838 _cell_length_b 9.33571838 _cell_length_c 9.33571838 _cell_angle_alpha 149.34164267 _cell_angle_beta 149.34164267 _cell_angle_gamma 43.90866686 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu4Bi2O _chemical_formula_sum 'Eu4 Bi2 O1' _cell_volume 210.96681916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.50000000 0.50000000 1 Eu Eu1 1 0.50000000 0.00000000 0.50000000 1 Eu Eu2 1 0.83241100 0.83241100 0.00000000 1 Eu Eu3 1 0.16758900 0.16758900 0.00000000 1 Bi Bi4 1 0.63859700 0.63859700 0.00000000 1 Bi Bi5 1 0.36140300 0.36140300 0.00000000 1 O O6 1 0.00000000 0.00000000 0.00000000 1 " 22108,mp-22108,False,0.0,-0.6930816111111113,1998,"# generated using pymatgen data_HoTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04445500 _cell_length_b 4.04445500 _cell_length_c 7.63551500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoTiGe _chemical_formula_sum 'Ho2 Ti2 Ge2' _cell_volume 124.89882422 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.34345500 1 Ho Ho1 1 0.50000000 0.00000000 0.65654500 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.24639000 1 Ge Ge5 1 0.00000000 0.50000000 0.75361000 1 " 1292002,mp-1292002,False,0.036990757499999916,-1.2457394395000008,1998,"# generated using pymatgen data_Co(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.21962555 _cell_length_b 5.55468395 _cell_length_c 10.04680692 _cell_angle_alpha 106.20897939 _cell_angle_beta 80.16621912 _cell_angle_gamma 90.27651683 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co(HO)2 _chemical_formula_sum 'Co4 H8 O8' _cell_volume 169.82553051 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.18915900 0.75026200 0.49978100 1 Co Co1 1 0.93941800 0.00046100 0.00025500 1 Co Co2 1 0.68948700 0.25002600 0.50019200 1 Co Co3 1 0.43962400 0.49970900 0.99982400 1 H H4 1 0.29128800 0.31347400 0.28822200 1 H H5 1 0.03252700 0.56438500 0.78788400 1 H H6 1 0.79826200 0.81758600 0.28744100 1 H H7 1 0.53564200 0.06175400 0.78811500 1 H H8 1 0.83467000 0.43770700 0.21202800 1 H H9 1 0.56922400 0.68383400 0.71238900 1 H H10 1 0.33511400 0.93515900 0.21207800 1 H H11 1 0.07885600 0.18489100 0.71189300 1 O O12 1 0.24165000 0.36508000 0.39073500 1 O O13 1 0.99129200 0.61401900 0.89027600 1 O O14 1 0.75056300 0.86495200 0.38989100 1 O O15 1 0.48993100 0.11364600 0.89053500 1 O O16 1 0.88617000 0.38626600 0.10955900 1 O O17 1 0.62693400 0.63586400 0.60990000 1 O O18 1 0.38833000 0.88612300 0.10960200 1 O O19 1 0.13606700 0.13480000 0.60940000 1 " 19714,mp-19714,False,0.0,-0.6984094325000001,1998,"# generated using pymatgen data_GdGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49420900 _cell_length_b 7.14930000 _cell_length_c 7.18654600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdGeRu _chemical_formula_sum 'Gd4 Ge4 Ru4' _cell_volume 230.90694545 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.25000000 0.52042300 0.69003500 1 Gd Gd1 1 0.75000000 0.47957700 0.30996500 1 Gd Gd2 1 0.25000000 0.02042300 0.80996500 1 Gd Gd3 1 0.75000000 0.97957700 0.19003500 1 Ge Ge4 1 0.25000000 0.69942500 0.10691000 1 Ge Ge5 1 0.75000000 0.30057500 0.89309000 1 Ge Ge6 1 0.25000000 0.19942500 0.39309000 1 Ge Ge7 1 0.75000000 0.80057500 0.60691000 1 Ru Ru8 1 0.75000000 0.15256800 0.56428300 1 Ru Ru9 1 0.25000000 0.84743200 0.43571700 1 Ru Ru10 1 0.75000000 0.65256800 0.93571700 1 Ru Ru11 1 0.25000000 0.34743200 0.06428300 1 " 21596,mp-21596,False,0.0013209728571430546,-0.5685422125000004,1998,"# generated using pymatgen data_Ba3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.67807800 _cell_length_b 8.67807800 _cell_length_c 12.25554300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Ge4 _chemical_formula_sum 'Ba12 Ge16' _cell_volume 922.95315073 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.75000000 1 Ba Ba1 1 0.50000000 0.00000000 0.25000000 1 Ba Ba2 1 0.00000000 0.50000000 0.75000000 1 Ba Ba3 1 0.00000000 0.50000000 0.25000000 1 Ba Ba4 1 0.00000000 0.00000000 0.66959400 1 Ba Ba5 1 0.50000000 0.50000000 0.16959400 1 Ba Ba6 1 0.50000000 0.50000000 0.83040600 1 Ba Ba7 1 0.00000000 0.00000000 0.33040600 1 Ba Ba8 1 0.16233000 0.83767000 0.00000000 1 Ba Ba9 1 0.66233000 0.66233000 0.50000000 1 Ba Ba10 1 0.33767000 0.33767000 0.50000000 1 Ba Ba11 1 0.83767000 0.16233000 0.00000000 1 Ge Ge12 1 0.80258200 0.80258200 0.85174300 1 Ge Ge13 1 0.19741800 0.19741800 0.85174300 1 Ge Ge14 1 0.80258200 0.80258200 0.14825700 1 Ge Ge15 1 0.30258200 0.69741800 0.35174300 1 Ge Ge16 1 0.69741800 0.30258200 0.35174300 1 Ge Ge17 1 0.69741800 0.30258200 0.64825700 1 Ge Ge18 1 0.30258200 0.69741800 0.64825700 1 Ge Ge19 1 0.19741800 0.19741800 0.14825700 1 Ge Ge20 1 0.80399600 0.58860900 0.00000000 1 Ge Ge21 1 0.19600400 0.41139100 0.00000000 1 Ge Ge22 1 0.58860900 0.80399600 0.00000000 1 Ge Ge23 1 0.08860900 0.69600400 0.50000000 1 Ge Ge24 1 0.41139100 0.19600400 0.00000000 1 Ge Ge25 1 0.30399600 0.91139100 0.50000000 1 Ge Ge26 1 0.69600400 0.08860900 0.50000000 1 Ge Ge27 1 0.91139100 0.30399600 0.50000000 1 " 1072244,mp-1072244,False,0.15976958499999938,-2.2301659740625,1998,"# generated using pymatgen data_EuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.57203299 _cell_length_b 14.57203299 _cell_length_c 14.57203299 _cell_angle_alpha 163.80243375 _cell_angle_beta 163.80243375 _cell_angle_gamma 22.98441955 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuS _chemical_formula_sum 'Eu3 S3' _cell_volume 240.72716259 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Eu Eu1 1 0.40017800 0.40017800 0.00000000 1 Eu Eu2 1 0.59982200 0.59982200 0.00000000 1 S S3 1 0.50000000 0.50000000 0.00000000 1 S S4 1 0.89660900 0.89660900 0.00000000 1 S S5 1 0.10339100 0.10339100 0.00000000 1 " 21779,mp-21779,False,0.0,-0.4700337249999996,1998,"# generated using pymatgen data_CaCuGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36850600 _cell_length_b 7.49943000 _cell_length_c 21.35803700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCuGe _chemical_formula_sum 'Ca12 Cu12 Ge12' _cell_volume 699.71716332 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.71434200 0.00155200 1 Ca Ca1 1 0.75000000 0.28565800 0.99844800 1 Ca Ca2 1 0.75000000 0.21434200 0.49844800 1 Ca Ca3 1 0.25000000 0.78565800 0.50155200 1 Ca Ca4 1 0.25000000 0.79207000 0.16628900 1 Ca Ca5 1 0.75000000 0.20793000 0.83371100 1 Ca Ca6 1 0.75000000 0.29207000 0.33371100 1 Ca Ca7 1 0.25000000 0.70793000 0.66628900 1 Ca Ca8 1 0.25000000 0.70617200 0.33316800 1 Ca Ca9 1 0.75000000 0.29382800 0.66683200 1 Ca Ca10 1 0.75000000 0.20617200 0.16683200 1 Ca Ca11 1 0.25000000 0.79382800 0.83316800 1 Cu Cu12 1 0.25000000 0.41451700 0.09737300 1 Cu Cu13 1 0.75000000 0.58548300 0.90262700 1 Cu Cu14 1 0.75000000 0.91451700 0.40262700 1 Cu Cu15 1 0.25000000 0.08548300 0.59737300 1 Cu Cu16 1 0.25000000 0.41308200 0.23512400 1 Cu Cu17 1 0.75000000 0.58691800 0.76487600 1 Cu Cu18 1 0.75000000 0.91308200 0.26487600 1 Cu Cu19 1 0.25000000 0.08691800 0.73512400 1 Cu Cu20 1 0.25000000 0.41903500 0.43616900 1 Cu Cu21 1 0.75000000 0.58096500 0.56383100 1 Cu Cu22 1 0.75000000 0.91903500 0.06383100 1 Cu Cu23 1 0.25000000 0.08096500 0.93616900 1 Ge Ge24 1 0.25000000 0.09033800 0.06882200 1 Ge Ge25 1 0.75000000 0.90966200 0.93117800 1 Ge Ge26 1 0.75000000 0.59033800 0.43117800 1 Ge Ge27 1 0.25000000 0.40966200 0.56882200 1 Ge Ge28 1 0.25000000 0.08219700 0.26907700 1 Ge Ge29 1 0.75000000 0.91780300 0.73092300 1 Ge Ge30 1 0.75000000 0.58219700 0.23092300 1 Ge Ge31 1 0.25000000 0.41780300 0.76907700 1 Ge Ge32 1 0.25000000 0.08490300 0.39832600 1 Ge Ge33 1 0.75000000 0.91509700 0.60167400 1 Ge Ge34 1 0.75000000 0.58490300 0.10167400 1 Ge Ge35 1 0.25000000 0.41509700 0.89832600 1 " 1068389,mp-1068389,False,1.650935806250002,0.5166581749999999,1998,"# generated using pymatgen data_SnCCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26907200 _cell_length_b 5.26907200 _cell_length_c 5.26907200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnCCl3 _chemical_formula_sum 'Sn1 C1 Cl3' _cell_volume 146.28587686 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.50000000 0.50000000 1 C C1 1 0.00000000 0.00000000 0.00000000 1 Cl Cl2 1 0.50000000 0.50000000 0.00000000 1 Cl Cl3 1 0.50000000 0.00000000 0.50000000 1 Cl Cl4 1 0.00000000 0.50000000 0.50000000 1 " 19351,mp-19351,False,0.10255468375000021,-2.8702403447413785,1998,"# generated using pymatgen data_MnSi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23912064 _cell_length_b 5.23912064 _cell_length_c 6.67769626 _cell_angle_alpha 74.78461757 _cell_angle_beta 74.78461757 _cell_angle_gamma 103.45545545 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSi2O5 _chemical_formula_sum 'Mn2 Si4 O10' _cell_volume 161.46792148 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.31860300 0.68139700 0.25000000 1 Mn Mn1 1 0.68139700 0.31860300 0.75000000 1 Si Si2 1 0.32631700 0.67368300 0.75000000 1 Si Si3 1 0.67368300 0.32631700 0.25000000 1 Si Si4 1 0.00000000 0.00000000 0.50000000 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.29288300 0.87189300 0.90372300 1 O O7 1 0.12810700 0.70711700 0.59627700 1 O O8 1 0.70711700 0.12810700 0.09627700 1 O O9 1 0.87189300 0.29288300 0.40372300 1 O O10 1 0.34755800 0.25435700 0.40063800 1 O O11 1 0.74564300 0.65244200 0.09936200 1 O O12 1 0.93676500 0.06323500 0.75000000 1 O O13 1 0.06323500 0.93676500 0.25000000 1 O O14 1 0.25435700 0.34755800 0.90063800 1 O O15 1 0.65244200 0.74564300 0.59936200 1 " 21684,mp-21684,False,0.0030115666666663543,-0.5264954962499999,1998,"# generated using pymatgen data_Ce5Cu19P12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.64573632 _cell_length_b 12.64573632 _cell_length_c 3.88291500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000170 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce5Cu19P12 _chemical_formula_sum 'Ce5 Cu19 P12' _cell_volume 537.74545955 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.81375100 0.50000000 1 Ce Ce1 1 0.18624900 0.18624900 0.50000000 1 Ce Ce2 1 0.81375100 0.00000000 0.50000000 1 Ce Ce3 1 0.66666700 0.33333300 0.00000000 1 Ce Ce4 1 0.33333300 0.66666700 0.00000000 1 Cu Cu5 1 0.82647300 0.20634300 0.00000000 1 Cu Cu6 1 0.62013000 0.79365700 0.00000000 1 Cu Cu7 1 0.17352700 0.37987000 0.00000000 1 Cu Cu8 1 0.20634300 0.82647300 0.00000000 1 Cu Cu9 1 0.36065300 0.47829900 0.50000000 1 Cu Cu10 1 0.11764600 0.63934700 0.50000000 1 Cu Cu11 1 0.63934700 0.11764600 0.50000000 1 Cu Cu12 1 0.47829900 0.36065300 0.50000000 1 Cu Cu13 1 0.88235400 0.52170100 0.50000000 1 Cu Cu14 1 0.45551200 0.00000000 0.00000000 1 Cu Cu15 1 0.54448800 0.54448800 0.00000000 1 Cu Cu16 1 0.00000000 0.45551200 0.00000000 1 Cu Cu17 1 0.37987000 0.17352700 0.00000000 1 Cu Cu18 1 0.00000000 0.29013400 0.50000000 1 Cu Cu19 1 0.70986600 0.70986600 0.50000000 1 Cu Cu20 1 0.29013400 0.00000000 0.50000000 1 Cu Cu21 1 0.00000000 0.00000000 0.00000000 1 Cu Cu22 1 0.52170100 0.88235400 0.50000000 1 Cu Cu23 1 0.79365700 0.62013000 0.00000000 1 P P24 1 0.82718600 0.31284100 0.50000000 1 P P25 1 0.68715900 0.51434600 0.50000000 1 P P26 1 0.48565400 0.17281400 0.50000000 1 P P27 1 0.17281400 0.48565400 0.50000000 1 P P28 1 0.51434600 0.68715900 0.50000000 1 P P29 1 0.63992300 0.00000000 0.00000000 1 P P30 1 0.00000000 0.63992300 0.00000000 1 P P31 1 0.00000000 0.17584900 0.00000000 1 P P32 1 0.82415100 0.82415100 0.00000000 1 P P33 1 0.17584900 0.00000000 0.00000000 1 P P34 1 0.31284100 0.82718600 0.50000000 1 P P35 1 0.36007700 0.36007700 0.00000000 1 " 22464,mp-22464,False,0.0847652387500002,-0.600778702887931,1998,"# generated using pymatgen data_NaO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31656199 _cell_length_b 4.31656199 _cell_length_c 4.31656199 _cell_angle_alpha 130.12205370 _cell_angle_beta 103.05039856 _cell_angle_gamma 97.45652989 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaO3 _chemical_formula_sum 'Na1 O3' _cell_volume 55.67230344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.48255300 0.48255300 0.00000000 1 O O1 1 0.87965400 0.09148200 0.78817200 1 O O2 1 0.95888300 0.95888300 0.00000000 1 O O3 1 0.30331000 0.09148200 0.21182800 1 " 19329,mp-19329,False,0.03990713929486844,-2.596146820366932,1998,"# generated using pymatgen data_Na2V(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35114200 _cell_length_b 8.35114200 _cell_length_c 5.02380800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2V(PO4)2 _chemical_formula_sum 'Na4 V2 P4 O16' _cell_volume 350.36827088 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.17594500 0.32405500 0.51072200 1 Na Na1 1 0.32405500 0.82405500 0.51072200 1 Na Na2 1 0.82405500 0.67594500 0.51072200 1 Na Na3 1 0.67594500 0.17594500 0.51072200 1 V V4 1 0.50000000 0.50000000 0.95829100 1 V V5 1 0.00000000 0.00000000 0.95829100 1 P P6 1 0.87092200 0.37092200 0.97452600 1 P P7 1 0.37092200 0.12907800 0.97452600 1 P P8 1 0.62907800 0.87092200 0.97452600 1 P P9 1 0.12907800 0.62907800 0.97452600 1 O O10 1 0.50000000 0.00000000 0.85538000 1 O O11 1 0.00000000 0.50000000 0.85538000 1 O O12 1 0.21396000 0.07672200 0.83819000 1 O O13 1 0.78604000 0.92327800 0.83819000 1 O O14 1 0.92327800 0.21396000 0.83819000 1 O O15 1 0.07672200 0.78604000 0.83819000 1 O O16 1 0.42327800 0.28604000 0.83819000 1 O O17 1 0.28604000 0.57672200 0.83819000 1 O O18 1 0.71396000 0.42327800 0.83819000 1 O O19 1 0.57672200 0.71396000 0.83819000 1 O O20 1 0.50000000 0.50000000 0.28326400 1 O O21 1 0.00000000 0.00000000 0.28326400 1 O O22 1 0.12896500 0.62896500 0.27340500 1 O O23 1 0.62896500 0.87103500 0.27340500 1 O O24 1 0.37103500 0.12896500 0.27340500 1 O O25 1 0.87103500 0.37103500 0.27340500 1 " 1078192,mp-1078192,False,0.0,-1.7237374649999992,1998,"# generated using pymatgen data_Eu4Sb2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11854506 _cell_length_b 9.11854506 _cell_length_c 9.11854506 _cell_angle_alpha 149.06962322 _cell_angle_beta 149.06962322 _cell_angle_gamma 44.30883440 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu4Sb2O _chemical_formula_sum 'Eu4 Sb2 O1' _cell_volume 199.71938205 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.50000000 0.50000000 1 Eu Eu1 1 0.50000000 0.00000000 0.50000000 1 Eu Eu2 1 0.83167300 0.83167300 0.00000000 1 Eu Eu3 1 0.16832700 0.16832700 0.00000000 1 Sb Sb4 1 0.63762900 0.63762900 0.00000000 1 Sb Sb5 1 0.36237100 0.36237100 0.00000000 1 O O6 1 0.00000000 0.00000000 0.00000000 1 " 555559,mp-555559,False,0.023813432272736357,-2.9216118797301145,1998,"# generated using pymatgen data_Sm3NbSe3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94977700 _cell_length_b 7.81040500 _cell_length_c 14.99014900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3NbSe3O4 _chemical_formula_sum 'Sm12 Nb4 Se12 O16' _cell_volume 813.67387752 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.71347500 0.50665200 0.84660300 1 Sm Sm1 1 0.28330500 0.25000000 0.91765900 1 Sm Sm2 1 0.28652500 0.49334800 0.15339700 1 Sm Sm3 1 0.78652500 0.49334800 0.34660300 1 Sm Sm4 1 0.21347500 0.99334800 0.65339700 1 Sm Sm5 1 0.78652500 0.00665200 0.34660300 1 Sm Sm6 1 0.21347500 0.50665200 0.65339700 1 Sm Sm7 1 0.71347500 0.99334800 0.84660300 1 Sm Sm8 1 0.28652500 0.00665200 0.15339700 1 Sm Sm9 1 0.78330500 0.25000000 0.58234100 1 Sm Sm10 1 0.71669500 0.75000000 0.08234100 1 Sm Sm11 1 0.21669500 0.75000000 0.41765900 1 Nb Nb12 1 0.67502600 0.25000000 0.06775100 1 Nb Nb13 1 0.32497400 0.75000000 0.93224900 1 Nb Nb14 1 0.82497400 0.75000000 0.56775100 1 Nb Nb15 1 0.17502600 0.25000000 0.43224900 1 Se Se16 1 0.99700500 0.25000000 0.77164000 1 Se Se17 1 0.05074900 0.75000000 0.79750200 1 Se Se18 1 0.00299500 0.75000000 0.22836000 1 Se Se19 1 0.44925100 0.25000000 0.29750200 1 Se Se20 1 0.49700500 0.25000000 0.72836000 1 Se Se21 1 0.55074900 0.75000000 0.70249800 1 Se Se22 1 0.50000000 0.00000000 0.50000000 1 Se Se23 1 0.94925100 0.25000000 0.20249800 1 Se Se24 1 0.50299500 0.75000000 0.27164000 1 Se Se25 1 0.00000000 0.50000000 0.00000000 1 Se Se26 1 0.00000000 0.00000000 0.00000000 1 Se Se27 1 0.50000000 0.50000000 0.50000000 1 O O28 1 0.35765300 0.75000000 0.06205800 1 O O29 1 0.38637300 0.52659400 0.88611700 1 O O30 1 0.85765300 0.75000000 0.43794200 1 O O31 1 0.38637300 0.97340600 0.88611700 1 O O32 1 0.86778100 0.25000000 0.43183600 1 O O33 1 0.61362700 0.47340600 0.11388300 1 O O34 1 0.63221900 0.75000000 0.93183600 1 O O35 1 0.88637300 0.97340600 0.61388300 1 O O36 1 0.11362700 0.02659400 0.38611700 1 O O37 1 0.36778100 0.25000000 0.06816400 1 O O38 1 0.13221900 0.75000000 0.56816400 1 O O39 1 0.61362700 0.02659400 0.11388300 1 O O40 1 0.11362700 0.47340600 0.38611700 1 O O41 1 0.64234700 0.25000000 0.93794200 1 O O42 1 0.14234700 0.25000000 0.56205800 1 O O43 1 0.88637300 0.52659400 0.61388300 1 " 18992,mp-18992,False,0.0,-2.4804970587931043,1998,"# generated using pymatgen data_Ba2MnTeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33849900 _cell_length_b 8.33842840 _cell_length_c 10.21485182 _cell_angle_alpha 65.90854427 _cell_angle_beta 114.09169664 _cell_angle_gamma 90.00173222 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MnTeO6 _chemical_formula_sum 'Ba8 Mn4 Te4 O24' _cell_volume 579.94857425 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.87499500 0.62501900 0.24999600 1 Ba Ba1 1 0.62501000 0.37500600 0.74999800 1 Ba Ba2 1 0.37499500 0.12499200 0.24999600 1 Ba Ba3 1 0.12498200 0.87500500 0.74999700 1 Ba Ba4 1 0.12499300 0.37499400 0.75000300 1 Ba Ba5 1 0.87500600 0.12498100 0.25000400 1 Ba Ba6 1 0.62502000 0.87499300 0.75000500 1 Ba Ba7 1 0.37500700 0.62500800 0.25000400 1 Mn Mn8 1 0.49999900 0.50001000 0.00000500 1 Mn Mn9 1 0.24999400 0.24999600 0.49998700 1 Mn Mn10 1 0.74996400 0.74999400 0.49998000 1 Mn Mn11 1 0.00001800 0.00001400 0.00001200 1 Te Te12 1 0.50000200 0.99999500 0.00000600 1 Te Te13 1 0.24999900 0.75000400 0.49999400 1 Te Te14 1 0.99999700 0.50000100 0.99999500 1 Te Te15 1 0.75000400 0.24999800 0.50000600 1 O O16 1 0.38188400 0.11811700 0.76375800 1 O O17 1 0.13187900 0.86812100 0.26374800 1 O O18 1 0.88187900 0.61812100 0.76375000 1 O O19 1 0.63188300 0.36811700 0.26375700 1 O O20 1 0.26368400 0.00002000 0.99996500 1 O O21 1 0.01371500 0.74998900 0.50002800 1 O O22 1 0.76369600 0.50001900 0.99996600 1 O O23 1 0.51372700 0.24998800 0.50002800 1 O O24 1 0.50001200 0.23627400 0.00002700 1 O O25 1 0.24998100 0.98630200 0.49996700 1 O O26 1 0.00001200 0.73628700 0.00002800 1 O O27 1 0.74998100 0.48631900 0.49996600 1 O O28 1 0.61812200 0.88187900 0.23625200 1 O O29 1 0.36811800 0.63188100 0.73624600 1 O O30 1 0.11811800 0.38188300 0.23624300 1 O O31 1 0.86812200 0.13187700 0.73625400 1 O O32 1 0.50002100 0.76369700 0.00003500 1 O O33 1 0.24998900 0.51372500 0.49997400 1 O O34 1 0.00002100 0.26368200 0.00003500 1 O O35 1 0.74998900 0.01371200 0.49997300 1 O O36 1 0.73628800 0.00001100 0.99997300 1 O O37 1 0.48631600 0.74998000 0.50003500 1 O O38 1 0.23627500 0.50001000 0.99997400 1 O O39 1 0.98630400 0.24998000 0.50003400 1 " 21191,mp-21191,False,0.016533390735291142,-0.49244478666666563,1998,"# generated using pymatgen data_USiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18652700 _cell_length_b 7.06619000 _cell_length_c 7.51624000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural USiPd _chemical_formula_sum 'U4 Si4 Pd4' _cell_volume 222.35138876 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.25000000 0.50598600 0.67347800 1 U U1 1 0.75000000 0.49401400 0.32652200 1 U U2 1 0.25000000 0.00598600 0.82652200 1 U U3 1 0.75000000 0.99401400 0.17347800 1 Si Si4 1 0.25000000 0.28972600 0.11337400 1 Si Si5 1 0.75000000 0.71027400 0.88662600 1 Si Si6 1 0.25000000 0.78972600 0.38662600 1 Si Si7 1 0.75000000 0.21027400 0.61337400 1 Pd Pd8 1 0.75000000 0.83948600 0.56969300 1 Pd Pd9 1 0.25000000 0.16051400 0.43030700 1 Pd Pd10 1 0.75000000 0.33948600 0.93030700 1 Pd Pd11 1 0.25000000 0.66051400 0.06969300 1 " 1080045,mp-1080045,False,0.0,-2.322534748541667,1998,"# generated using pymatgen data_SrHBrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95057739 _cell_length_b 5.95057739 _cell_length_c 7.43683792 _cell_angle_alpha 74.39653093 _cell_angle_beta 74.39653093 _cell_angle_gamma 42.75990748 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHBrO _chemical_formula_sum 'Sr2 H2 Br2 O2' _cell_volume 171.16344142 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.30165700 0.30165700 0.27620400 1 Sr Sr1 1 0.69834300 0.69834300 0.72379600 1 H H2 1 0.05605000 0.05605000 0.61896900 1 H H3 1 0.94395000 0.94395000 0.38103100 1 Br Br4 1 0.38809900 0.38809900 0.82657500 1 Br Br5 1 0.61190100 0.61190100 0.17342500 1 O O6 1 0.14700000 0.14700000 0.59598300 1 O O7 1 0.85300000 0.85300000 0.40401700 1 " 20014,mp-20014,False,0.0,-2.4600997895000005,1998,"# generated using pymatgen data_AlVMoO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45149900 _cell_length_b 8.30497500 _cell_length_c 12.96197200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlVMoO7 _chemical_formula_sum 'Al4 V4 Mo4 O28' _cell_volume 586.84761672 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.75000000 0.23400500 0.11227700 1 Al Al1 1 0.25000000 0.76599500 0.88772300 1 Al Al2 1 0.25000000 0.73400500 0.38772300 1 Al Al3 1 0.75000000 0.26599500 0.61227700 1 V V4 1 0.25000000 0.43251400 0.98544200 1 V V5 1 0.75000000 0.56748600 0.01455800 1 V V6 1 0.75000000 0.93251400 0.51455800 1 V V7 1 0.25000000 0.06748600 0.48544200 1 Mo Mo8 1 0.75000000 0.04501000 0.85509400 1 Mo Mo9 1 0.25000000 0.95499000 0.14490600 1 Mo Mo10 1 0.25000000 0.54501000 0.64490600 1 Mo Mo11 1 0.75000000 0.45499000 0.35509400 1 O O12 1 0.25000000 0.28382300 0.90523800 1 O O13 1 0.75000000 0.71617700 0.09476200 1 O O14 1 0.75000000 0.78382300 0.59476200 1 O O15 1 0.25000000 0.21617700 0.40523800 1 O O16 1 0.02225000 0.59887700 0.93056600 1 O O17 1 0.52225000 0.40112300 0.06943400 1 O O18 1 0.97775000 0.09887700 0.56943400 1 O O19 1 0.47775000 0.90112300 0.43056600 1 O O20 1 0.97775000 0.40112300 0.06943400 1 O O21 1 0.47775000 0.59887700 0.93056600 1 O O22 1 0.02225000 0.90112300 0.43056600 1 O O23 1 0.52225000 0.09887700 0.56943400 1 O O24 1 0.49111800 0.58589400 0.35132900 1 O O25 1 0.99111800 0.41410600 0.64867100 1 O O26 1 0.50888200 0.08589400 0.14867100 1 O O27 1 0.00888200 0.91410600 0.85132900 1 O O28 1 0.50888200 0.41410600 0.64867100 1 O O29 1 0.00888200 0.58589400 0.35132900 1 O O30 1 0.49111800 0.91410600 0.85132900 1 O O31 1 0.99111800 0.08589400 0.14867100 1 O O32 1 0.75000000 0.34438800 0.47350800 1 O O33 1 0.25000000 0.65561200 0.52649200 1 O O34 1 0.25000000 0.84438800 0.02649200 1 O O35 1 0.75000000 0.15561200 0.97350800 1 O O36 1 0.75000000 0.32226000 0.24611900 1 O O37 1 0.25000000 0.67774000 0.75388100 1 O O38 1 0.25000000 0.82226000 0.25388100 1 O O39 1 0.75000000 0.17774000 0.74611900 1 " 21288,mp-21288,False,0.0,-0.7662357409999998,1998,"# generated using pymatgen data_La2InGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72629600 _cell_length_b 7.72629600 _cell_length_c 4.45995400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2InGe2 _chemical_formula_sum 'La4 In2 Ge4' _cell_volume 266.23985246 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.31995300 0.81995300 0.50000000 1 La La1 1 0.81995300 0.68004700 0.50000000 1 La La2 1 0.18004700 0.31995300 0.50000000 1 La La3 1 0.68004700 0.18004700 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Ge Ge6 1 0.38282700 0.11717300 0.00000000 1 Ge Ge7 1 0.88282700 0.38282700 0.00000000 1 Ge Ge8 1 0.11717300 0.61717300 0.00000000 1 Ge Ge9 1 0.61717300 0.88282700 0.00000000 1 " 20233,mp-20233,False,0.17960098068965547,-0.2498423693103451,1998,"# generated using pymatgen data_CaMnSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52888200 _cell_length_b 4.52888200 _cell_length_c 7.35261300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMnSn _chemical_formula_sum 'Ca2 Mn2 Sn2' _cell_volume 150.80777010 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.67646000 1 Ca Ca1 1 0.50000000 0.00000000 0.32354000 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 Sn Sn4 1 0.50000000 0.00000000 0.78175100 1 Sn Sn5 1 0.00000000 0.50000000 0.21824900 1 " 556231,mp-556231,False,0.001301971291675308,-0.8298952721250004,1998,"# generated using pymatgen data_In2GaBiS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84281200 _cell_length_b 11.38224500 _cell_length_c 12.46611366 _cell_angle_alpha 63.25559628 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2GaBiS6 _chemical_formula_sum 'In4 Ga2 Bi2 S12' _cell_volume 486.93472506 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.25000000 0.25773900 0.77629400 1 In In1 1 0.75000000 0.74226100 0.22370600 1 In In2 1 0.75000000 0.94889400 0.64314200 1 In In3 1 0.25000000 0.05110600 0.35685800 1 Ga Ga4 1 0.25000000 0.83156200 0.90632200 1 Ga Ga5 1 0.75000000 0.16843800 0.09367800 1 Bi Bi6 1 0.75000000 0.58990500 0.61241700 1 Bi Bi7 1 0.25000000 0.41009500 0.38758300 1 S S8 1 0.75000000 0.96187700 0.26447300 1 S S9 1 0.25000000 0.84463100 0.56765600 1 S S10 1 0.75000000 0.35879200 0.60330700 1 S S11 1 0.25000000 0.26164600 0.13150100 1 S S12 1 0.75000000 0.73835400 0.86849900 1 S S13 1 0.25000000 0.03812300 0.73552700 1 S S14 1 0.25000000 0.64120800 0.39669300 1 S S15 1 0.75000000 0.14293800 0.92294700 1 S S16 1 0.25000000 0.85706200 0.07705300 1 S S17 1 0.75000000 0.15536900 0.43234400 1 S S18 1 0.25000000 0.48660600 0.77859000 1 S S19 1 0.75000000 0.51339400 0.22141000 1 " 19237,mp-19237,False,0.01799029642857075,-2.7165549361904766,1998,"# generated using pymatgen data_Sr2MoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02203523 _cell_length_b 4.02203541 _cell_length_c 7.08951771 _cell_angle_alpha 106.47881060 _cell_angle_beta 106.47881502 _cell_angle_gamma 89.99999296 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MoO4 _chemical_formula_sum 'Sr2 Mo1 O4' _cell_volume 105.05297760 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.34992800 0.34992700 0.69985500 1 Sr Sr1 1 0.65007200 0.65007100 0.30014400 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.00000100 0.49999900 0.00000000 1 O O4 1 0.49999900 0.00000000 0.00000000 1 O O5 1 0.83563700 0.83563800 0.67127700 1 O O6 1 0.16436300 0.16436000 0.32872300 1 " 20647,mp-20647,False,0.0,-0.679463467,1998,"# generated using pymatgen data_Nd2ScSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39105300 _cell_length_b 7.39105300 _cell_length_c 4.41918900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2ScSi2 _chemical_formula_sum 'Nd4 Sc2 Si4' _cell_volume 241.40997383 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.67768500 0.17768500 0.50000000 1 Nd Nd1 1 0.82231500 0.67768500 0.50000000 1 Nd Nd2 1 0.17768500 0.32231500 0.50000000 1 Nd Nd3 1 0.32231500 0.82231500 0.50000000 1 Sc Sc4 1 0.50000000 0.50000000 0.00000000 1 Sc Sc5 1 0.00000000 0.00000000 0.00000000 1 Si Si6 1 0.61806900 0.88193100 0.00000000 1 Si Si7 1 0.88193100 0.38193100 0.00000000 1 Si Si8 1 0.11806900 0.61806900 0.00000000 1 Si Si9 1 0.38193100 0.11806900 0.00000000 1 " 15846,mp-15846,False,0.0,-0.79509942375,1998,"# generated using pymatgen data_Lu5SbPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62471876 _cell_length_b 8.62471876 _cell_length_c 8.62471876 _cell_angle_alpha 127.98684105 _cell_angle_beta 127.98684105 _cell_angle_gamma 76.64634605 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu5SbPd2 _chemical_formula_sum 'Lu10 Sb2 Pd4' _cell_volume 387.07075222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.51247100 0.70096700 0.50000000 1 Lu Lu1 1 0.01247100 0.51247100 0.81150400 1 Lu Lu2 1 0.70096700 0.20096700 0.18849600 1 Lu Lu3 1 0.98752900 0.48752900 0.18849600 1 Lu Lu4 1 0.20096700 0.01247100 0.50000000 1 Lu Lu5 1 0.48752900 0.29903300 0.50000000 1 Lu Lu6 1 0.79903300 0.98752900 0.50000000 1 Lu Lu7 1 0.29903300 0.79903300 0.81150400 1 Lu Lu8 1 0.00000000 0.00000000 0.00000000 1 Lu Lu9 1 0.50000000 0.50000000 0.00000000 1 Sb Sb10 1 0.75000000 0.75000000 0.00000000 1 Sb Sb11 1 0.25000000 0.25000000 0.00000000 1 Pd Pd12 1 0.36176300 0.86176300 0.22352600 1 Pd Pd13 1 0.86176300 0.63823700 0.50000000 1 Pd Pd14 1 0.63823700 0.13823700 0.77647400 1 Pd Pd15 1 0.13823700 0.36176300 0.50000000 1 " 1188569,mp-1188569,False,0.275095178611112,-1.332155341250001,1998,"# generated using pymatgen data_S2N(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50256329 _cell_length_b 7.12093958 _cell_length_c 8.24463100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.60699376 _symmetry_Int_Tables_number 1 _chemical_formula_structural S2N(O2F)2 _chemical_formula_sum 'S4 N2 O8 F4' _cell_volume 319.41466286 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.80976400 0.10624400 0.97835300 1 S S1 1 0.19023600 0.89375600 0.47835300 1 S S2 1 0.72436200 0.35619300 0.24502000 1 S S3 1 0.27563800 0.64380700 0.74502000 1 N N4 1 0.66472000 0.26677300 0.05837000 1 N N5 1 0.33528000 0.73322700 0.55837000 1 O O6 1 0.06459600 0.19089100 0.98939100 1 O O7 1 0.93540400 0.80910900 0.48939100 1 O O8 1 0.69770900 0.04298100 0.82930700 1 O O9 1 0.30229100 0.95701900 0.32930700 1 O O10 1 0.50978900 0.43135000 0.29292300 1 O O11 1 0.49021100 0.56865000 0.79292300 1 O O12 1 0.85376300 0.24627100 0.34929300 1 O O13 1 0.14623700 0.75372900 0.84929300 1 F F14 1 0.77183000 0.93102800 0.09791800 1 F F15 1 0.22817000 0.06897200 0.59791800 1 F F16 1 0.91824400 0.52926900 0.18242500 1 F F17 1 0.08175600 0.47073100 0.68242500 1 " 708035,mp-708035,False,0.032255587867644486,-1.367666895091278,1998,"# generated using pymatgen data_NaZn(H3O2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46694400 _cell_length_b 8.20129319 _cell_length_c 11.18130961 _cell_angle_alpha 94.39770936 _cell_angle_beta 98.25184625 _cell_angle_gamma 92.22319971 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZn(H3O2)3 _chemical_formula_sum 'Na2 Zn2 H18 O12' _cell_volume 313.30530596 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.29456500 0.77729200 0.71583300 1 Na Na1 1 0.70543500 0.22270800 0.28416700 1 Zn Zn2 1 0.73128700 0.40959600 0.82241200 1 Zn Zn3 1 0.26871300 0.59040400 0.17758800 1 H H4 1 0.28125400 0.60586100 0.92185000 1 H H5 1 0.71874600 0.39413900 0.07815000 1 H H6 1 0.48625800 0.19852300 0.94023700 1 H H7 1 0.51374200 0.80147700 0.05976300 1 H H8 1 0.91235900 0.30604300 0.62460500 1 H H9 1 0.08764100 0.69395700 0.37539500 1 H H10 1 0.70229800 0.54395200 0.60485400 1 H H11 1 0.29770200 0.45604800 0.39514600 1 H H12 1 0.60543800 0.67410100 0.50959800 1 H H13 1 0.39456200 0.32589900 0.49040200 1 H H14 1 0.82520800 0.01743000 0.87473500 1 H H15 1 0.17479200 0.98257000 0.12526500 1 H H16 1 0.98266200 0.85457300 0.92769700 1 H H17 1 0.01733800 0.14542700 0.07230300 1 H H18 1 0.54878800 0.87052700 0.38516500 1 H H19 1 0.45121200 0.12947300 0.61483500 1 H H20 1 0.88002700 0.93904300 0.32255800 1 H H21 1 0.11997300 0.06095700 0.67744200 1 O O22 1 0.25336800 0.53412000 0.84589200 1 O O23 1 0.74663200 0.46588000 0.15410800 1 O O24 1 0.75751800 0.23094500 0.93529100 1 O O25 1 0.24248200 0.76905500 0.06470900 1 O O26 1 0.66028400 0.34000700 0.64435700 1 O O27 1 0.33971600 0.65999300 0.35564300 1 O O28 1 0.72900400 0.66304600 0.59382100 1 O O29 1 0.27099600 0.33695400 0.40617900 1 O O30 1 0.86030300 0.89974700 0.85227600 1 O O31 1 0.13969700 0.10025300 0.14772400 1 O O32 1 0.68765800 0.97435900 0.37405800 1 O O33 1 0.31234200 0.02564100 0.62594200 1 " 1104976,mp-1104976,False,0.11240474283334834,-1.7634555831954022,1998,"# generated using pymatgen data_MnRe2(HO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58699801 _cell_length_b 5.87293200 _cell_length_c 7.89058513 _cell_angle_alpha 111.84815524 _cell_angle_beta 111.53969326 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnRe2(HO5)2 _chemical_formula_sum 'Mn1 Re2 H2 O10' _cell_volume 220.71061454 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.00000000 1 Re Re1 1 0.85532600 0.13332000 0.26664000 1 Re Re2 1 0.14467400 0.86668000 0.73336000 1 H H3 1 0.65306200 0.32316300 0.64632600 1 H H4 1 0.34693800 0.67683700 0.35367400 1 O O5 1 0.85191300 0.81688700 0.12562500 1 O O6 1 0.85191300 0.30873800 0.12562500 1 O O7 1 0.14808700 0.18311300 0.87437500 1 O O8 1 0.14808700 0.69126200 0.87437500 1 O O9 1 0.58618300 0.16522800 0.33045600 1 O O10 1 0.41381700 0.83477200 0.66954400 1 O O11 1 0.13347400 0.24212700 0.48425400 1 O O12 1 0.86652600 0.75787300 0.51574600 1 O O13 1 0.67888900 0.39399300 0.78798600 1 O O14 1 0.32111100 0.60600700 0.21201400 1 " 722397,mp-722397,False,0.030684722025631217,-1.705297545448718,1998,"# generated using pymatgen data_MgP2H12O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79348000 _cell_length_b 7.89613132 _cell_length_c 9.29768147 _cell_angle_alpha 112.51171329 _cell_angle_beta 84.89263670 _cell_angle_gamma 107.06341857 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgP2H12O11 _chemical_formula_sum 'Mg2 P4 H24 O22' _cell_volume 505.12231475 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.35792500 0.23194400 0.71112200 1 Mg Mg1 1 0.64207500 0.76805600 0.28887800 1 P P2 1 0.41571400 0.09773700 0.31999800 1 P P3 1 0.58428600 0.90226300 0.68000200 1 P P4 1 0.26984300 0.43532600 0.08599500 1 P P5 1 0.73015700 0.56467400 0.91400500 1 H H6 1 0.18623700 0.01347100 0.16803900 1 H H7 1 0.81376300 0.98652900 0.83196100 1 H H8 1 0.49065000 0.32098200 0.21463200 1 H H9 1 0.50935000 0.67901800 0.78536800 1 H H10 1 0.32268600 0.73675900 0.13845200 1 H H11 1 0.67731400 0.26324100 0.86154800 1 H H12 1 0.00004200 0.26739100 0.12763600 1 H H13 1 0.99995800 0.73260900 0.87236400 1 H H14 1 0.18488500 0.44002500 0.61660800 1 H H15 1 0.81511500 0.55997500 0.38339200 1 H H16 1 0.09588400 0.41409600 0.76795700 1 H H17 1 0.90411600 0.58590400 0.23204300 1 H H18 1 0.03120400 0.96147900 0.62761400 1 H H19 1 0.96879600 0.03852100 0.37238600 1 H H20 1 0.16437600 0.83383200 0.58135500 1 H H21 1 0.83562400 0.16616800 0.41864500 1 H H22 1 0.14095200 0.50005100 0.40763900 1 H H23 1 0.85904800 0.49994900 0.59236100 1 H H24 1 0.32454500 0.63163700 0.49394000 1 H H25 1 0.67545500 0.36836300 0.50606000 1 H H26 1 0.24253700 0.89572300 0.92656600 1 H H27 1 0.75746300 0.10427700 0.07343400 1 H H28 1 0.20462100 0.97765800 0.93662000 1 H H29 1 0.79537900 0.02234200 0.06338000 1 O O30 1 0.44974300 0.22222400 0.49039600 1 O O31 1 0.55025700 0.77777600 0.50960400 1 O O32 1 0.45803400 0.90680200 0.26664600 1 O O33 1 0.54196600 0.09319800 0.73335400 1 O O34 1 0.20551500 0.05739500 0.28061000 1 O O35 1 0.79448500 0.94260500 0.71939000 1 O O36 1 0.52145800 0.20391100 0.21150100 1 O O37 1 0.47854200 0.79608900 0.78849900 1 O O38 1 0.25498100 0.27169400 0.93179600 1 O O39 1 0.74501900 0.72830600 0.06820400 1 O O40 1 0.43426100 0.49942700 0.19174400 1 O O41 1 0.56573900 0.50057300 0.80825600 1 O O42 1 0.24060300 0.61377700 0.06318300 1 O O43 1 0.75939700 0.38622300 0.93681700 1 O O44 1 0.09999300 0.37225300 0.18871400 1 O O45 1 0.90000700 0.62774700 0.81128600 1 O O46 1 0.17007100 0.36182800 0.68199000 1 O O47 1 0.82992900 0.63817200 0.31801000 1 O O48 1 0.15872800 0.96687500 0.61576000 1 O O49 1 0.84127200 0.03312500 0.38424000 1 O O50 1 0.19497800 0.58205500 0.51186600 1 O O51 1 0.80502200 0.41794500 0.48813400 1 " 557737,mp-557737,False,0.0,-1.1689611382142857,1998,"# generated using pymatgen data_Al2BiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68799900 _cell_length_b 7.68799900 _cell_length_c 12.03183900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2BiS4 _chemical_formula_sum 'Al8 Bi4 S16' _cell_volume 711.14579805 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.50000000 0.75000000 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.00000000 0.50000000 0.25000000 1 Al Al3 1 0.50000000 0.00000000 0.50000000 1 Al Al4 1 0.50000000 0.00000000 0.25000000 1 Al Al5 1 0.50000000 0.00000000 0.75000000 1 Al Al6 1 0.00000000 0.50000000 0.50000000 1 Al Al7 1 0.50000000 0.00000000 0.00000000 1 Bi Bi8 1 0.50000000 0.50000000 0.63068400 1 Bi Bi9 1 0.00000000 0.00000000 0.86931600 1 Bi Bi10 1 0.50000000 0.50000000 0.36931600 1 Bi Bi11 1 0.00000000 0.00000000 0.13068400 1 S S12 1 0.84565900 0.33913100 0.87507400 1 S S13 1 0.65434100 0.83913100 0.37507400 1 S S14 1 0.33913100 0.84565900 0.12492600 1 S S15 1 0.83913100 0.65434100 0.62492600 1 S S16 1 0.34565900 0.16086900 0.37507400 1 S S17 1 0.15434100 0.66086900 0.87507400 1 S S18 1 0.83913100 0.34565900 0.37507400 1 S S19 1 0.66086900 0.15434100 0.12492600 1 S S20 1 0.65434100 0.16086900 0.62492600 1 S S21 1 0.16086900 0.34565900 0.62492600 1 S S22 1 0.66086900 0.84565900 0.87507400 1 S S23 1 0.33913100 0.15434100 0.87507400 1 S S24 1 0.16086900 0.65434100 0.37507400 1 S S25 1 0.15434100 0.33913100 0.12492600 1 S S26 1 0.84565900 0.66086900 0.12492600 1 S S27 1 0.34565900 0.83913100 0.62492600 1 " 9530,mp-9530,False,0.0032726188636367226,-0.27763534424242403,1998,"# generated using pymatgen data_Y4C7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.77382800 _cell_length_b 3.72263600 _cell_length_c 6.48688420 _cell_angle_alpha 75.26329214 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y4C7 _chemical_formula_sum 'Y8 C14' _cell_volume 321.67328354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.94491300 0.36628200 0.26101500 1 Y Y1 1 0.44491300 0.63371800 0.23898500 1 Y Y2 1 0.05508700 0.63371800 0.73898500 1 Y Y3 1 0.55508700 0.36628200 0.76101500 1 Y Y4 1 0.66256700 0.05604900 0.33976100 1 Y Y5 1 0.16256700 0.94395100 0.16023900 1 Y Y6 1 0.33743300 0.94395100 0.66023900 1 Y Y7 1 0.83743300 0.05604900 0.83976100 1 C C8 1 0.50000000 0.00000000 0.50000000 1 C C9 1 0.00000000 0.00000000 0.00000000 1 C C10 1 0.78420700 0.46914500 0.07648700 1 C C11 1 0.28420700 0.53085500 0.42351300 1 C C12 1 0.21579300 0.53085500 0.92351300 1 C C13 1 0.71579300 0.46914500 0.57648700 1 C C14 1 0.19660100 0.37844000 0.45287100 1 C C15 1 0.69660100 0.62156000 0.04712900 1 C C16 1 0.39538900 0.26741800 0.94953900 1 C C17 1 0.89538900 0.73258200 0.55046100 1 C C18 1 0.60461100 0.73258200 0.05046100 1 C C19 1 0.10461100 0.26741800 0.44953900 1 C C20 1 0.30339900 0.37844000 0.95287100 1 C C21 1 0.80339900 0.62156000 0.54712900 1 " 723483,mp-723483,False,0.6012241698333334,-1.306131990888889,1998,"# generated using pymatgen data_Sr2Zn(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82261400 _cell_length_b 6.34177300 _cell_length_c 11.17646096 _cell_angle_alpha 59.55012969 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Zn(HO)6 _chemical_formula_sum 'Sr4 Zn2 H12 O12' _cell_volume 416.87877794 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.57542600 0.17155200 0.65074100 1 Sr Sr1 1 0.92457400 0.17155200 0.15074100 1 Sr Sr2 1 0.42457400 0.82844800 0.34925900 1 Sr Sr3 1 0.07542600 0.82844800 0.84925900 1 Zn Zn4 1 0.50000000 0.50000000 0.00000000 1 Zn Zn5 1 0.00000000 0.50000000 0.50000000 1 H H6 1 0.67729200 0.82126500 0.58112400 1 H H7 1 0.82270800 0.82126500 0.08112400 1 H H8 1 0.32270800 0.17873500 0.41887600 1 H H9 1 0.17729200 0.17873500 0.91887600 1 H H10 1 0.73911900 0.91253600 0.52064200 1 H H11 1 0.76088100 0.91253600 0.02064200 1 H H12 1 0.26088100 0.08746400 0.47935800 1 H H13 1 0.23911900 0.08746400 0.97935800 1 H H14 1 0.22197800 0.51887200 0.15385800 1 H H15 1 0.27802200 0.51887200 0.65385800 1 H H16 1 0.77802200 0.48112800 0.84614200 1 H H17 1 0.72197800 0.48112800 0.34614200 1 O O18 1 0.61444500 0.21656200 0.25126900 1 O O19 1 0.88555500 0.21656200 0.75126900 1 O O20 1 0.38555500 0.78343800 0.74873100 1 O O21 1 0.11444500 0.78343800 0.24873100 1 O O22 1 0.70213100 0.52874200 0.41605000 1 O O23 1 0.79786900 0.52874200 0.91605000 1 O O24 1 0.29786900 0.47125800 0.58395000 1 O O25 1 0.20213100 0.47125800 0.08395000 1 O O26 1 0.06375200 0.84052100 0.36366300 1 O O27 1 0.43624800 0.84052100 0.86366300 1 O O28 1 0.93624800 0.15947900 0.63633700 1 O O29 1 0.56375200 0.15947900 0.13633700 1 " 724972,mp-724972,False,0.050572523593747754,-0.4992725409113297,1998,"# generated using pymatgen data_Na5(CN2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27847460 _cell_length_b 6.27847460 _cell_length_c 6.27847460 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5(CN2)3 _chemical_formula_sum 'Na5 C3 N6' _cell_volume 190.51998295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.00000000 0.50000000 0.00000000 1 Na Na3 1 0.50000000 0.00000000 0.00000000 1 Na Na4 1 0.50000000 0.50000000 0.50000000 1 C C5 1 0.50000000 0.50000000 0.00000000 1 C C6 1 0.50000000 0.00000000 0.50000000 1 C C7 1 0.00000000 0.50000000 0.50000000 1 N N8 1 0.67092100 0.67092100 0.00000000 1 N N9 1 0.32907900 0.00000000 0.32907900 1 N N10 1 0.00000000 0.32907900 0.32907900 1 N N11 1 0.32907900 0.32907900 0.00000000 1 N N12 1 0.67092100 0.00000000 0.67092100 1 N N13 1 0.00000000 0.67092100 0.67092100 1 " 9523,mp-9523,False,0.0,-1.7963122112847225,1998,"# generated using pymatgen data_Rb(ThSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.06449074 _cell_length_b 12.06449074 _cell_length_c 12.06449074 _cell_angle_alpha 159.64022519 _cell_angle_beta 153.21822367 _cell_angle_gamma 33.87499073 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb(ThSe3)2 _chemical_formula_sum 'Rb1 Th2 Se6' _cell_volume 275.03417122 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Th Th1 1 0.31974500 0.81974500 0.50000000 1 Th Th2 1 0.68025500 0.18025500 0.50000000 1 Se Se3 1 0.14481500 0.39079200 0.75402300 1 Se Se4 1 0.22896400 0.22896400 0.00000000 1 Se Se5 1 0.36323000 0.60920800 0.75402300 1 Se Se6 1 0.63677000 0.39079200 0.24597700 1 Se Se7 1 0.85518500 0.60920800 0.24597700 1 Se Se8 1 0.77103600 0.77103600 0.00000000 1 " 726253,mp-726253,False,0.502146786916664,-1.6525031765833338,1998,"# generated using pymatgen data_RbLi3S2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10157100 _cell_length_b 5.41612611 _cell_length_c 8.52957509 _cell_angle_alpha 105.94489701 _cell_angle_beta 89.59822111 _cell_angle_gamma 91.66368745 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLi3S2O9 _chemical_formula_sum 'Rb1 Li3 S2 O9' _cell_volume 226.51551655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.97643700 0.03701700 0.03764700 1 Li Li1 1 0.49196700 0.18917000 0.37360900 1 Li Li2 1 0.98819600 0.56540200 0.37055500 1 Li Li3 1 0.52208400 0.40140100 0.77296800 1 S S4 1 0.99538300 0.16973300 0.56956100 1 S S5 1 0.49168600 0.58335600 0.16133200 1 O O6 1 0.10976600 0.24780100 0.42231300 1 O O7 1 0.00618000 0.88452000 0.53596000 1 O O8 1 0.20889000 0.65845800 0.76191200 1 O O9 1 0.70515700 0.24391300 0.57975500 1 O O10 1 0.62792900 0.47340200 0.28065000 1 O O11 1 0.58769100 0.44856800 0.99426100 1 O O12 1 0.20389800 0.53990000 0.17038100 1 O O13 1 0.55358100 0.86428100 0.19629400 1 O O14 1 0.42875700 0.76917900 0.74800300 1 " 15553,mp-15553,False,0.0,-1.9168620819374986,1998,"# generated using pymatgen data_KGd2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12085016 _cell_length_b 7.12085016 _cell_length_c 13.81212700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.38310892 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGd2CuS4 _chemical_formula_sum 'K2 Gd4 Cu2 S8' _cell_volume 377.50997301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.39156500 0.60843500 0.25000000 1 K K1 1 0.60843500 0.39156500 0.75000000 1 Gd Gd2 1 0.86586600 0.13413400 0.93780200 1 Gd Gd3 1 0.13413400 0.86586600 0.06219800 1 Gd Gd4 1 0.13413400 0.86586600 0.43780200 1 Gd Gd5 1 0.86586600 0.13413400 0.56219800 1 Cu Cu6 1 0.66294500 0.33705500 0.25000000 1 Cu Cu7 1 0.33705500 0.66294500 0.75000000 1 S S8 1 0.76212300 0.23787700 0.38798600 1 S S9 1 0.23787700 0.76212300 0.61201400 1 S S10 1 0.50000000 0.50000000 0.00000000 1 S S11 1 0.50000000 0.50000000 0.50000000 1 S S12 1 0.76212300 0.23787700 0.11201400 1 S S13 1 0.23787700 0.76212300 0.88798600 1 S S14 1 0.92944800 0.07055200 0.75000000 1 S S15 1 0.07055200 0.92944800 0.25000000 1 " 15551,mp-15551,False,0.0,-0.40597578236111137,1998,"# generated using pymatgen data_Sr2LiSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.76121614 _cell_length_b 10.07597870 _cell_length_c 8.55673755 _cell_angle_alpha 77.80778283 _cell_angle_beta 56.86540379 _cell_angle_gamma 45.32681338 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiSi3 _chemical_formula_sum 'Sr8 Li4 Si12' _cell_volume 577.76484732 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.12408600 0.12408600 0.87591400 1 Sr Sr1 1 0.87591500 0.87591500 0.12408500 1 Sr Sr2 1 0.12591500 0.12591500 0.37408500 1 Sr Sr3 1 0.37408600 0.37408600 0.12591400 1 Sr Sr4 1 0.62432800 0.62432900 0.37567200 1 Sr Sr5 1 0.37567200 0.37567200 0.62432800 1 Sr Sr6 1 0.62567200 0.62567200 0.87432800 1 Sr Sr7 1 0.87432900 0.87432900 0.62567100 1 Li Li8 1 0.08277400 0.41722600 0.08277400 1 Li Li9 1 0.83277400 0.16722600 0.83277400 1 Li Li10 1 0.16722600 0.83277400 0.16722600 1 Li Li11 1 0.41722600 0.08277400 0.41722600 1 Si Si12 1 0.91358900 0.59208000 0.42561300 1 Si Si13 1 0.06871800 0.42561300 0.59208000 1 Si Si14 1 0.42561300 0.06871800 0.91358900 1 Si Si15 1 0.59208000 0.91358900 0.06871800 1 Si Si16 1 0.33641100 0.65792000 0.82438700 1 Si Si17 1 0.65792000 0.33641100 0.18128200 1 Si Si18 1 0.82438700 0.18128200 0.33641100 1 Si Si19 1 0.18128200 0.82438700 0.65792000 1 Si Si20 1 0.91126600 0.58873500 0.91126500 1 Si Si21 1 0.58873500 0.91126600 0.58873400 1 Si Si22 1 0.33873500 0.66126600 0.33873500 1 Si Si23 1 0.66126500 0.33873500 0.66126500 1 " 570211,mp-570211,False,0.2741327653794654,0.14792167433035835,1998,"# generated using pymatgen data_HgC2(SeN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52351800 _cell_length_b 6.16058300 _cell_length_c 12.47138076 _cell_angle_alpha 87.40189060 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgC2(SeN)2 _chemical_formula_sum 'Hg2 C4 Se4 N4' _cell_volume 347.18904947 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.50000000 0.00000000 0.50000000 1 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.23140400 0.55404900 0.62411900 1 C C3 1 0.76859600 0.44595100 0.37588100 1 C C4 1 0.26859600 0.55404900 0.12411900 1 C C5 1 0.73140400 0.44595100 0.87588100 1 Se Se6 1 0.66648900 0.15722100 0.85289700 1 Se Se7 1 0.83351100 0.15722100 0.35289700 1 Se Se8 1 0.33351100 0.84277900 0.14710300 1 Se Se9 1 0.16648900 0.84277900 0.64710300 1 N N10 1 0.76673400 0.63287300 0.88562400 1 N N11 1 0.23326600 0.36712700 0.11437600 1 N N12 1 0.73326600 0.63287300 0.38562400 1 N N13 1 0.26673400 0.36712700 0.61437600 1 " 9522,mp-9522,False,0.0,-1.794262625229167,1998,"# generated using pymatgen data_K(ThSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.75909633 _cell_length_b 11.75909633 _cell_length_c 11.75909633 _cell_angle_alpha 159.18210662 _cell_angle_beta 152.51456993 _cell_angle_gamma 34.73029153 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(ThSe3)2 _chemical_formula_sum 'K1 Th2 Se6' _cell_volume 266.43580528 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Th Th1 1 0.32185400 0.82185400 0.50000000 1 Th Th2 1 0.67814600 0.17814600 0.50000000 1 Se Se3 1 0.22828100 0.22828100 0.00000000 1 Se Se4 1 0.35869400 0.60479000 0.75390500 1 Se Se5 1 0.64130600 0.39521000 0.24609500 1 Se Se6 1 0.14911500 0.39521000 0.75390500 1 Se Se7 1 0.85088500 0.60479000 0.24609500 1 Se Se8 1 0.77171900 0.77171900 0.00000000 1 " 9521,mp-9521,False,0.0,-1.4972518473684213,1998,"# generated using pymatgen data_Th7Te12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.58297971 _cell_length_b 12.58297971 _cell_length_c 4.35503100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999847 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th7Te12 _chemical_formula_sum 'Th7 Te12' _cell_volume 597.15748696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.72232600 0.16048600 0.00000000 1 Th Th1 1 0.83951400 0.56184000 0.00000000 1 Th Th2 1 0.43816000 0.27767400 0.00000000 1 Th Th3 1 0.54846300 0.71151900 0.50000000 1 Th Th4 1 0.28848100 0.83694500 0.50000000 1 Th Th5 1 0.16305500 0.45153700 0.50000000 1 Th Th6 1 0.00000000 0.00000000 0.00000000 1 Te Te7 1 0.74512800 0.75278300 0.00000000 1 Te Te8 1 0.24721700 0.99234400 0.00000000 1 Te Te9 1 0.00765600 0.25487200 0.00000000 1 Te Te10 1 0.49167400 0.86657600 0.00000000 1 Te Te11 1 0.13342400 0.62509800 0.00000000 1 Te Te12 1 0.37490200 0.50832600 0.00000000 1 Te Te13 1 0.86353700 0.38544000 0.50000000 1 Te Te14 1 0.21694700 0.21354200 0.50000000 1 Te Te15 1 0.99659600 0.78305300 0.50000000 1 Te Te16 1 0.78645800 0.00340400 0.50000000 1 Te Te17 1 0.52190400 0.13646300 0.50000000 1 Te Te18 1 0.61456000 0.47809600 0.50000000 1 " 9519,mp-9519,False,0.3435717427777778,0.3435717427777772,1998,"# generated using pymatgen data_AgCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34043207 _cell_length_b 4.34043207 _cell_length_c 4.34043181 _cell_angle_alpha 104.81188742 _cell_angle_beta 104.81188742 _cell_angle_gamma 104.81188359 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgCN _chemical_formula_sum 'Ag1 C1 N1' _cell_volume 71.77788094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.02079800 0.02079800 0.02079800 1 C C1 1 0.40578100 0.40578100 0.40578100 1 N N2 1 0.62842100 0.62842100 0.62842100 1 " 9518,mp-9518,False,0.0,-1.9930187183333334,1998,"# generated using pymatgen data_NdZnPO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.66105905 _cell_length_b 10.66105905 _cell_length_c 10.66105900 _cell_angle_alpha 21.63784320 _cell_angle_beta 21.63784320 _cell_angle_gamma 21.63784822 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdZnPO _chemical_formula_sum 'Nd2 Zn2 P2 O2' _cell_volume 144.37704005 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.61869500 0.61869500 0.61869500 1 Nd Nd1 1 0.38130500 0.38130500 0.38130500 1 Zn Zn2 1 0.19612300 0.19612300 0.19612300 1 Zn Zn3 1 0.80387700 0.80387700 0.80387700 1 P P4 1 0.11418000 0.11418000 0.11418000 1 P P5 1 0.88582000 0.88582000 0.88582000 1 O O6 1 0.69493300 0.69493300 0.69493300 1 O O7 1 0.30506700 0.30506700 0.30506700 1 " 9517,mp-9517,False,0.0,-1.5423174349999993,1998,"# generated using pymatgen data_SrTiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90162200 _cell_length_b 3.90162200 _cell_length_c 7.76092200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTiN2 _chemical_formula_sum 'Sr2 Ti2 N4' _cell_volume 118.14183212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.16158500 1 Sr Sr1 1 0.50000000 0.00000000 0.83841500 1 Ti Ti2 1 0.50000000 0.00000000 0.41362700 1 Ti Ti3 1 0.00000000 0.50000000 0.58637300 1 N N4 1 0.00000000 0.50000000 0.82362600 1 N N5 1 0.50000000 0.00000000 0.17637400 1 N N6 1 0.00000000 0.00000000 0.50000000 1 N N7 1 0.50000000 0.50000000 0.50000000 1 " 731052,mp-731052,False,0.0,-1.308038874432195,1998,"# generated using pymatgen data_MnH2(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.71948400 _cell_length_b 7.01165400 _cell_length_c 10.02582932 _cell_angle_alpha 69.58867004 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH2(SeO4)2 _chemical_formula_sum 'Mn4 H8 Se8 O32' _cell_volume 706.24110022 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.52899100 0.13031900 0.69862200 1 Mn Mn1 1 0.02899100 0.86968100 0.80137800 1 Mn Mn2 1 0.47100900 0.86968100 0.30137800 1 Mn Mn3 1 0.97100900 0.13031900 0.19862200 1 H H4 1 0.78064000 0.67838100 0.71301900 1 H H5 1 0.28064000 0.32161900 0.78698100 1 H H6 1 0.21936000 0.32161900 0.28698100 1 H H7 1 0.71936000 0.67838100 0.21301900 1 H H8 1 0.54399500 0.30800400 0.09823900 1 H H9 1 0.04399500 0.69199600 0.40176100 1 H H10 1 0.45600500 0.69199600 0.90176100 1 H H11 1 0.95600500 0.30800400 0.59823900 1 Se Se12 1 0.57951400 0.65604200 0.64827100 1 Se Se13 1 0.07951400 0.34395800 0.85172900 1 Se Se14 1 0.42048600 0.34395800 0.35172900 1 Se Se15 1 0.92048600 0.65604200 0.14827100 1 Se Se16 1 0.68188300 0.12765500 0.01502100 1 Se Se17 1 0.18188300 0.87234500 0.48497900 1 Se Se18 1 0.31811700 0.87234500 0.98497900 1 Se Se19 1 0.81811700 0.12765500 0.51502100 1 O O20 1 0.52643100 0.79566800 0.74222400 1 O O21 1 0.02643100 0.20433200 0.75777600 1 O O22 1 0.47356900 0.20433200 0.25777600 1 O O23 1 0.97356900 0.79566800 0.24222400 1 O O24 1 0.49513100 0.44971900 0.67673300 1 O O25 1 0.99513100 0.55028100 0.82326700 1 O O26 1 0.50486900 0.55028100 0.32326700 1 O O27 1 0.00486900 0.44971900 0.17673300 1 O O28 1 0.60243400 0.80028300 0.48004000 1 O O29 1 0.10243400 0.19971700 0.01996000 1 O O30 1 0.39756600 0.19971700 0.51996000 1 O O31 1 0.89756600 0.80028300 0.98004000 1 O O32 1 0.72637300 0.56039800 0.71864400 1 O O33 1 0.22637300 0.43960200 0.78135600 1 O O34 1 0.27362700 0.43960200 0.28135600 1 O O35 1 0.77362700 0.56039800 0.21864400 1 O O36 1 0.66814100 0.08902800 0.86276900 1 O O37 1 0.16814100 0.91097200 0.63723100 1 O O38 1 0.33185900 0.91097200 0.13723100 1 O O39 1 0.83185900 0.08902800 0.36276900 1 O O40 1 0.82438800 0.20078200 0.03805500 1 O O41 1 0.32438800 0.79921800 0.46194500 1 O O42 1 0.17561200 0.79921800 0.96194500 1 O O43 1 0.67561200 0.20078200 0.53805500 1 O O44 1 0.63413100 0.92750900 0.15451200 1 O O45 1 0.13413100 0.07249100 0.34548800 1 O O46 1 0.36586900 0.07249100 0.84548800 1 O O47 1 0.86586900 0.92750900 0.65451200 1 O O48 1 0.57992700 0.32986300 0.00055400 1 O O49 1 0.07992700 0.67013700 0.49944600 1 O O50 1 0.42007300 0.67013700 0.99944600 1 O O51 1 0.92007300 0.32986300 0.50055400 1 " 652776,mp-652776,False,0.0075173042307694615,-2.6637224322435893,1998,"# generated using pymatgen data_Rb2V(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26473400 _cell_length_b 9.52906500 _cell_length_c 13.12103100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2V(PO4)2 _chemical_formula_sum 'Rb8 V4 P8 O32' _cell_volume 908.31809925 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.57658100 0.90440300 1 Rb Rb1 1 0.25000000 0.92341900 0.40440300 1 Rb Rb2 1 0.75000000 0.42341900 0.09559700 1 Rb Rb3 1 0.75000000 0.07658100 0.59559700 1 Rb Rb4 1 0.25000000 0.35920900 0.59374600 1 Rb Rb5 1 0.25000000 0.14079100 0.09374600 1 Rb Rb6 1 0.75000000 0.64079100 0.40625400 1 Rb Rb7 1 0.75000000 0.85920900 0.90625400 1 V V8 1 0.25000000 0.00264700 0.79801300 1 V V9 1 0.25000000 0.49735300 0.29801300 1 V V10 1 0.75000000 0.99735300 0.20198700 1 V V11 1 0.75000000 0.50264700 0.70198700 1 P P12 1 0.04407100 0.76913500 0.64907000 1 P P13 1 0.45592900 0.73086500 0.14907000 1 P P14 1 0.54407100 0.23086500 0.35093000 1 P P15 1 0.95592900 0.26913500 0.85093000 1 P P16 1 0.95592900 0.23086500 0.35093000 1 P P17 1 0.54407100 0.26913500 0.85093000 1 P P18 1 0.45592900 0.76913500 0.64907000 1 P P19 1 0.04407100 0.73086500 0.14907000 1 O O20 1 0.25000000 0.93101100 0.91203300 1 O O21 1 0.25000000 0.56898900 0.41203300 1 O O22 1 0.75000000 0.06898900 0.08796700 1 O O23 1 0.75000000 0.43101100 0.58796700 1 O O24 1 0.93742400 0.65540700 0.70766200 1 O O25 1 0.56257600 0.84459300 0.20766200 1 O O26 1 0.43742400 0.34459300 0.29233800 1 O O27 1 0.06257600 0.15540700 0.79233800 1 O O28 1 0.06257600 0.34459300 0.29233800 1 O O29 1 0.43742400 0.15540700 0.79233800 1 O O30 1 0.56257600 0.65540700 0.70766200 1 O O31 1 0.93742400 0.84459300 0.20766200 1 O O32 1 0.97646900 0.80457800 0.54410200 1 O O33 1 0.52353100 0.69542200 0.04410200 1 O O34 1 0.47646900 0.19542200 0.45589800 1 O O35 1 0.02353100 0.30457800 0.95589800 1 O O36 1 0.02353100 0.19542200 0.45589800 1 O O37 1 0.47646900 0.30457800 0.95589800 1 O O38 1 0.52353100 0.80457800 0.54410200 1 O O39 1 0.97646900 0.69542200 0.04410200 1 O O40 1 0.05925800 0.90042900 0.71892300 1 O O41 1 0.44074200 0.59957100 0.21892300 1 O O42 1 0.55925800 0.09957100 0.28107700 1 O O43 1 0.94074200 0.40042900 0.78107700 1 O O44 1 0.94074200 0.09957100 0.28107700 1 O O45 1 0.55925800 0.40042900 0.78107700 1 O O46 1 0.44074200 0.90042900 0.71892300 1 O O47 1 0.05925800 0.59957100 0.21892300 1 O O48 1 0.25000000 0.70050700 0.64199300 1 O O49 1 0.25000000 0.79949300 0.14199300 1 O O50 1 0.75000000 0.29949300 0.35800700 1 O O51 1 0.75000000 0.20050700 0.85800700 1 " 652961,mp-652961,False,0.0009345985666620038,-2.734014037899999,1998,"# generated using pymatgen data_La3GaGe5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88895800 _cell_length_b 8.21302788 _cell_length_c 15.86603200 _cell_angle_alpha 90.74481896 _cell_angle_beta 94.27823965 _cell_angle_gamma 89.96125415 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3GaGe5O16 _chemical_formula_sum 'La6 Ga2 Ge10 O32' _cell_volume 635.24225635 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.02227400 0.13470700 0.24948200 1 La La1 1 0.02691900 0.73581100 0.45494000 1 La La2 1 0.97308100 0.26418900 0.54506000 1 La La3 1 0.02133000 0.73767500 0.03540300 1 La La4 1 0.97772600 0.86529300 0.75051800 1 La La5 1 0.97867000 0.26232500 0.96459700 1 Ga Ga6 1 0.50636400 0.19332500 0.74340500 1 Ga Ga7 1 0.49363600 0.80667500 0.25659500 1 Ge Ge8 1 0.52016500 0.94440800 0.91149600 1 Ge Ge9 1 0.00974300 0.56738200 0.24387200 1 Ge Ge10 1 0.48422400 0.94413500 0.58564900 1 Ge Ge11 1 0.47861500 0.43786700 0.12608000 1 Ge Ge12 1 0.55299700 0.43327300 0.36134300 1 Ge Ge13 1 0.99025700 0.43261800 0.75612800 1 Ge Ge14 1 0.51577600 0.05586500 0.41435100 1 Ge Ge15 1 0.44700300 0.56672700 0.63865700 1 Ge Ge16 1 0.47983500 0.05559200 0.08850400 1 Ge Ge17 1 0.52138500 0.56213300 0.87392000 1 O O18 1 0.12901300 0.91880600 0.59466800 1 O O19 1 0.20716500 0.72076400 0.18648100 1 O O20 1 0.68994000 0.06564200 0.66367700 1 O O21 1 0.18912200 0.28271300 0.69250100 1 O O22 1 0.81087800 0.71728700 0.30749900 1 O O23 1 0.23835600 0.52331000 0.54641200 1 O O24 1 0.11874900 0.06283100 0.09475000 1 O O25 1 0.74846000 0.52184500 0.96194100 1 O O26 1 0.74490200 0.58423900 0.14717200 1 O O27 1 0.79283500 0.27923600 0.81351900 1 O O28 1 0.76164400 0.47669000 0.45358800 1 O O29 1 0.66797400 0.25156700 0.10971900 1 O O30 1 0.87098700 0.08119400 0.40533200 1 O O31 1 0.55108200 0.85442700 0.48163500 1 O O32 1 0.71390800 0.41795700 0.65821900 1 O O33 1 0.31006000 0.93435800 0.33632300 1 O O34 1 0.54648900 0.86462700 0.03326600 1 O O35 1 0.79577600 0.39342000 0.28260000 1 O O36 1 0.44891800 0.14557300 0.51836500 1 O O37 1 0.45351100 0.13537300 0.96673400 1 O O38 1 0.33202600 0.74843300 0.89028100 1 O O39 1 0.60436100 0.99235500 0.19668100 1 O O40 1 0.20422400 0.60658000 0.71740000 1 O O41 1 0.25509800 0.41576100 0.85282800 1 O O42 1 0.76250200 0.60753300 0.79659600 1 O O43 1 0.39563900 0.00764500 0.80331900 1 O O44 1 0.37131200 0.24486600 0.36074600 1 O O45 1 0.28609200 0.58204300 0.34178100 1 O O46 1 0.88125100 0.93716900 0.90525000 1 O O47 1 0.23749800 0.39246700 0.20340400 1 O O48 1 0.25154000 0.47815500 0.03805900 1 O O49 1 0.62868800 0.75513400 0.63925400 1 " 1202925,mp-1202925,False,0.2880120238249786,-1.1799518164250002,1998,"# generated using pymatgen data_Sb2H5C3SCl6O5F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.48053000 _cell_length_b 7.06909200 _cell_length_c 10.04084583 _cell_angle_alpha 74.90112065 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2H5C3SCl6O5F3 _chemical_formula_sum 'Sb4 H10 C6 S2 Cl12 O10 F6' _cell_volume 992.34034654 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.36127000 0.66026000 0.72716700 1 Sb Sb1 1 0.86127000 0.33974000 0.27283300 1 Sb Sb2 1 0.63873000 0.33974000 0.27283300 1 Sb Sb3 1 0.13873000 0.66026000 0.72716700 1 H H4 1 0.31151200 0.13248300 0.66040800 1 H H5 1 0.81151200 0.86751700 0.33959200 1 H H6 1 0.68848800 0.86751700 0.33959200 1 H H7 1 0.18848800 0.13248300 0.66040800 1 H H8 1 0.25000000 0.30176600 0.42687500 1 H H9 1 0.75000000 0.69823400 0.57312500 1 H H10 1 0.18804400 0.08755000 0.41915100 1 H H11 1 0.68804400 0.91245000 0.58084900 1 H H12 1 0.81195600 0.91245000 0.58084900 1 H H13 1 0.31195600 0.08755000 0.41915100 1 C C14 1 0.25000000 0.08004400 0.61679700 1 C C15 1 0.75000000 0.91995600 0.38320300 1 C C16 1 0.25000000 0.14071000 0.46107000 1 C C17 1 0.75000000 0.85929000 0.53893000 1 C C18 1 0.25000000 0.91584600 0.07881200 1 C C19 1 0.75000000 0.08415400 0.92118800 1 S S20 1 0.25000000 0.67818800 0.02630200 1 S S21 1 0.75000000 0.32181200 0.97369800 1 Cl Cl22 1 0.38475400 0.64132200 0.50032500 1 Cl Cl23 1 0.88475400 0.35867800 0.49967500 1 Cl Cl24 1 0.61524600 0.35867800 0.49967500 1 Cl Cl25 1 0.11524600 0.64132200 0.50032500 1 Cl Cl26 1 0.45832300 0.40005700 0.83065400 1 Cl Cl27 1 0.95832300 0.59994300 0.16934600 1 Cl Cl28 1 0.54167700 0.59994300 0.16934600 1 Cl Cl29 1 0.04167700 0.40005700 0.83065400 1 Cl Cl30 1 0.47007300 0.90833300 0.71664700 1 Cl Cl31 1 0.97007300 0.09166700 0.28335300 1 Cl Cl32 1 0.52992700 0.09166700 0.28335300 1 Cl Cl33 1 0.02992700 0.90833300 0.71664700 1 O O34 1 0.25000000 0.86455200 0.67267500 1 O O35 1 0.75000000 0.13544800 0.32732500 1 O O36 1 0.25000000 0.49294000 0.76233800 1 O O37 1 0.75000000 0.50706000 0.23766200 1 O O38 1 0.33563800 0.69509200 0.94032200 1 O O39 1 0.83563800 0.30490800 0.05967800 1 O O40 1 0.66436200 0.30490800 0.05967800 1 O O41 1 0.16436200 0.69509200 0.94032200 1 O O42 1 0.25000000 0.52477400 0.15124100 1 O O43 1 0.75000000 0.47522600 0.84875900 1 F F44 1 0.25000000 0.06945000 0.96666000 1 F F45 1 0.75000000 0.93055000 0.03334000 1 F F46 1 0.32596100 0.92252000 0.15498600 1 F F47 1 0.82596100 0.07748000 0.84501400 1 F F48 1 0.67403900 0.07748000 0.84501400 1 F F49 1 0.17403900 0.92252000 0.15498600 1 " 729553,mp-729553,False,0.25492641729734977,-1.7640834574999995,1998,"# generated using pymatgen data_RbPNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.43754585 _cell_length_b 8.43754585 _cell_length_c 8.43754572 _cell_angle_alpha 101.14345125 _cell_angle_beta 101.14345125 _cell_angle_gamma 101.14344494 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPNO2 _chemical_formula_sum 'Rb6 P6 N6 O12' _cell_volume 561.41192797 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.18787600 0.85332900 0.66078700 1 Rb Rb1 1 0.66078700 0.18787600 0.85332900 1 Rb Rb2 1 0.85332900 0.66078700 0.18787600 1 Rb Rb3 1 0.81212400 0.14667100 0.33921300 1 Rb Rb4 1 0.33921300 0.81212400 0.14667100 1 Rb Rb5 1 0.14667100 0.33921300 0.81212400 1 P P6 1 0.28419300 0.18184300 0.44238200 1 P P7 1 0.44238200 0.28419300 0.18184300 1 P P8 1 0.18184300 0.44238200 0.28419300 1 P P9 1 0.71580700 0.81815700 0.55761800 1 P P10 1 0.55761800 0.71580700 0.81815700 1 P P11 1 0.81815700 0.55761800 0.71580700 1 N N12 1 0.56959100 0.81290500 0.66492000 1 N N13 1 0.66492000 0.56959100 0.81290500 1 N N14 1 0.81290500 0.66492000 0.56959100 1 N N15 1 0.43040900 0.18709500 0.33508000 1 N N16 1 0.33508000 0.43040900 0.18709500 1 N N17 1 0.18709500 0.33508000 0.43040900 1 O O18 1 0.37648300 0.63820000 0.80519100 1 O O19 1 0.80519100 0.37648300 0.63820000 1 O O20 1 0.63820000 0.80519100 0.37648300 1 O O21 1 0.62351700 0.36180000 0.19480900 1 O O22 1 0.19480900 0.62351700 0.36180000 1 O O23 1 0.36180000 0.19480900 0.62351700 1 O O24 1 0.85096000 0.97715600 0.64472100 1 O O25 1 0.64472100 0.85096000 0.97715600 1 O O26 1 0.97715600 0.64472100 0.85096000 1 O O27 1 0.14904000 0.02284400 0.35527900 1 O O28 1 0.35527900 0.14904000 0.02284400 1 O O29 1 0.02284400 0.35527900 0.14904000 1 " 573888,mp-573888,False,0.02576313325000079,-2.78661195875,1998,"# generated using pymatgen data_Ba2ScCl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.60670100 _cell_length_b 7.02762000 _cell_length_c 12.36932991 _cell_angle_alpha 83.72966102 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ScCl7 _chemical_formula_sum 'Ba8 Sc4 Cl28' _cell_volume 1175.71313933 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.54657600 0.23782000 0.25597300 1 Ba Ba1 1 0.63679900 0.73803700 0.62190900 1 Ba Ba2 1 0.86812400 0.70607400 0.23343800 1 Ba Ba3 1 0.36812400 0.29392600 0.76656200 1 Ba Ba4 1 0.78455400 0.25062600 0.87722700 1 Ba Ba5 1 0.28455400 0.74937400 0.12277300 1 Ba Ba6 1 0.04657600 0.76218000 0.74402700 1 Ba Ba7 1 0.13679900 0.26196300 0.37809100 1 Sc Sc8 1 0.34439800 0.81181100 0.54671400 1 Sc Sc9 1 0.84439800 0.18818900 0.45328600 1 Sc Sc10 1 0.07708100 0.20576700 0.95580500 1 Sc Sc11 1 0.57708100 0.79423300 0.04419500 1 Cl Cl12 1 0.77597200 0.11802300 0.63710300 1 Cl Cl13 1 0.20275300 0.97298500 0.89283400 1 Cl Cl14 1 0.94888600 0.46623000 0.47725300 1 Cl Cl15 1 0.01695500 0.23637400 0.76320100 1 Cl Cl16 1 0.83538400 0.62311100 0.73248400 1 Cl Cl17 1 0.48547000 0.03919100 0.49912000 1 Cl Cl18 1 0.58666600 0.37080000 0.77007600 1 Cl Cl19 1 0.95854500 0.45226200 0.99361400 1 Cl Cl20 1 0.64496100 0.87464900 0.86193500 1 Cl Cl21 1 0.23364300 0.07369600 0.60396300 1 Cl Cl22 1 0.20881300 0.57246200 0.60242200 1 Cl Cl23 1 0.45854500 0.54773800 0.00638600 1 Cl Cl24 1 0.70114000 0.52767500 0.09115600 1 Cl Cl25 1 0.20114000 0.47232500 0.90884400 1 Cl Cl26 1 0.44888600 0.53377000 0.52274700 1 Cl Cl27 1 0.73364300 0.92630400 0.39603700 1 Cl Cl28 1 0.33538400 0.37688900 0.26751600 1 Cl Cl29 1 0.98547000 0.96080900 0.50088000 1 Cl Cl30 1 0.70275300 0.02701500 0.10716600 1 Cl Cl31 1 0.27597200 0.88197700 0.36289700 1 Cl Cl32 1 0.40851600 0.79004100 0.73694100 1 Cl Cl33 1 0.14496100 0.12535100 0.13806500 1 Cl Cl34 1 0.70881300 0.42753800 0.39757800 1 Cl Cl35 1 0.94811600 0.94579000 0.98354800 1 Cl Cl36 1 0.44811600 0.05421000 0.01645200 1 Cl Cl37 1 0.90851600 0.20995900 0.26305900 1 Cl Cl38 1 0.08666600 0.62920000 0.22992400 1 Cl Cl39 1 0.51695500 0.76362600 0.23679900 1 " 9535,mp-9535,False,0.0,-2.7070657965217397,1998,"# generated using pymatgen data_Al6Cd4TeO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.86202976 _cell_length_b 7.86202976 _cell_length_c 7.86202976 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al6Cd4TeO12 _chemical_formula_sum 'Al6 Cd4 Te1 O12' _cell_volume 374.09522081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.75000000 0.50000000 0.25000000 1 Al Al1 1 0.25000000 0.50000000 0.75000000 1 Al Al2 1 0.50000000 0.75000000 0.25000000 1 Al Al3 1 0.50000000 0.25000000 0.75000000 1 Al Al4 1 0.25000000 0.75000000 0.50000000 1 Al Al5 1 0.75000000 0.25000000 0.50000000 1 Cd Cd6 1 0.35858600 0.35858600 0.35858600 1 Cd Cd7 1 0.00000000 0.64141400 0.00000000 1 Cd Cd8 1 0.00000000 0.00000000 0.64141400 1 Cd Cd9 1 0.64141400 0.00000000 0.00000000 1 Te Te10 1 0.00000000 0.00000000 0.00000000 1 O O11 1 0.72207000 0.00000000 0.43547300 1 O O12 1 0.27793000 0.71340400 0.27793000 1 O O13 1 0.28659600 0.56452700 0.56452700 1 O O14 1 0.56452700 0.56452700 0.28659600 1 O O15 1 0.00000000 0.43547300 0.72207000 1 O O16 1 0.71340400 0.27793000 0.27793000 1 O O17 1 0.27793000 0.27793000 0.71340400 1 O O18 1 0.72207000 0.43547300 0.00000000 1 O O19 1 0.43547300 0.00000000 0.72207000 1 O O20 1 0.43547300 0.72207000 0.00000000 1 O O21 1 0.56452700 0.28659600 0.56452700 1 O O22 1 0.00000000 0.72207000 0.43547300 1 " 28529,mp-28529,False,0.0,-1.5251885146,1998,"# generated using pymatgen data_KInBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.78791780 _cell_length_b 8.78791780 _cell_length_c 11.05620800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999847 _symmetry_Int_Tables_number 1 _chemical_formula_structural KInBr3 _chemical_formula_sum 'K4 In4 Br12' _cell_volume 739.44999532 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33333300 0.66666700 0.87841700 1 K K1 1 0.66666700 0.33333300 0.12158300 1 K K2 1 0.00000000 0.00000000 0.25829900 1 K K3 1 0.00000000 0.00000000 0.74170100 1 In In4 1 0.33333300 0.66666700 0.25133600 1 In In5 1 0.66666700 0.33333300 0.74866400 1 In In6 1 0.33333300 0.66666700 0.50383500 1 In In7 1 0.66666700 0.33333300 0.49616500 1 Br Br8 1 0.28457100 0.38906600 0.12662100 1 Br Br9 1 0.61093400 0.89550600 0.12662100 1 Br Br10 1 0.10449400 0.71542900 0.12662100 1 Br Br11 1 0.71542900 0.61093400 0.87337900 1 Br Br12 1 0.38906600 0.10449400 0.87337900 1 Br Br13 1 0.89550600 0.28457100 0.87337900 1 Br Br14 1 0.09278400 0.69936400 0.62451600 1 Br Br15 1 0.30063600 0.39342000 0.62451600 1 Br Br16 1 0.60658000 0.90721600 0.62451600 1 Br Br17 1 0.90721600 0.30063600 0.37548400 1 Br Br18 1 0.69936400 0.60658000 0.37548400 1 Br Br19 1 0.39342000 0.09278400 0.37548400 1 " 28535,mp-28535,False,0.0,-2.0726834313100966,1998,"# generated using pymatgen data_Ca2Se3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60354900 _cell_length_b 8.40021056 _cell_length_c 8.87552425 _cell_angle_alpha 92.78612299 _cell_angle_beta 95.82077320 _cell_angle_gamma 97.37169687 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Se3O8 _chemical_formula_sum 'Ca4 Se6 O16' _cell_volume 411.38566320 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.29160000 0.16178600 0.96149100 1 Ca Ca1 1 0.70840000 0.83821400 0.03850900 1 Ca Ca2 1 0.24169300 0.95571600 0.34823400 1 Ca Ca3 1 0.75830700 0.04428400 0.65176600 1 Se Se4 1 0.82491600 0.18878100 0.23820400 1 Se Se5 1 0.17508400 0.81121900 0.76179600 1 Se Se6 1 0.22936400 0.55663700 0.18264700 1 Se Se7 1 0.77063600 0.44336300 0.81735300 1 Se Se8 1 0.27476100 0.31992100 0.57880100 1 Se Se9 1 0.72524000 0.68007900 0.42119900 1 O O10 1 0.55011200 0.81928700 0.47655000 1 O O11 1 0.44988800 0.18071300 0.52345000 1 O O12 1 0.87143600 0.76520300 0.27907900 1 O O13 1 0.12856400 0.23479700 0.72092100 1 O O14 1 0.49453100 0.47720400 0.68550600 1 O O15 1 0.50546900 0.52279600 0.31449400 1 O O16 1 0.67774600 0.25516100 0.87036800 1 O O17 1 0.32225400 0.74483900 0.12963200 1 O O18 1 0.74656500 0.57469300 0.96084200 1 O O19 1 0.25343500 0.42530700 0.03915800 1 O O20 1 0.08633700 0.87047200 0.58429200 1 O O21 1 0.91366300 0.12952800 0.41570800 1 O O22 1 0.45222800 0.92688700 0.82187200 1 O O23 1 0.54777200 0.07311300 0.17812800 1 O O24 1 0.98961500 0.92036600 0.86005900 1 O O25 1 0.01038500 0.07963400 0.13994100 1 " 28536,mp-28536,False,0.0,-1.9180711968359372,1998,"# generated using pymatgen data_BaSe2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.05553700 _cell_length_b 4.61744800 _cell_length_c 9.96688584 _cell_angle_alpha 87.43680390 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSe2O5 _chemical_formula_sum 'Ba4 Se8 O20' _cell_volume 554.25973478 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66835600 0.24173400 0.03896900 1 Ba Ba1 1 0.16835600 0.75826600 0.46103100 1 Ba Ba2 1 0.33164400 0.75826600 0.96103100 1 Ba Ba3 1 0.83164400 0.24173400 0.53896900 1 Se Se4 1 0.60392000 0.81911900 0.74303000 1 Se Se5 1 0.10392000 0.18088100 0.75697000 1 Se Se6 1 0.39608000 0.18088100 0.25697000 1 Se Se7 1 0.89608000 0.81911900 0.24303000 1 Se Se8 1 0.58319300 0.72892300 0.35405300 1 Se Se9 1 0.08319300 0.27107700 0.14594700 1 Se Se10 1 0.41680700 0.27107700 0.64594700 1 Se Se11 1 0.91680700 0.72892300 0.85405300 1 O O12 1 0.55873300 0.76125100 0.90411900 1 O O13 1 0.05873300 0.23874900 0.59588100 1 O O14 1 0.44126700 0.23874900 0.09588100 1 O O15 1 0.94126700 0.76125100 0.40411900 1 O O16 1 0.65547800 0.16130500 0.74099100 1 O O17 1 0.15547800 0.83869500 0.75900900 1 O O18 1 0.34452200 0.83869500 0.25900900 1 O O19 1 0.84452200 0.16130500 0.24099100 1 O O20 1 0.53647800 0.11709200 0.34172100 1 O O21 1 0.03647800 0.88290800 0.15827900 1 O O22 1 0.46352200 0.88290800 0.65827900 1 O O23 1 0.96352200 0.11709200 0.84172100 1 O O24 1 0.85767300 0.71198700 0.70018600 1 O O25 1 0.35767300 0.28801300 0.79981400 1 O O26 1 0.14232700 0.28801300 0.29981400 1 O O27 1 0.64232700 0.71198700 0.20018600 1 O O28 1 0.80909100 0.76371500 0.96120100 1 O O29 1 0.30909100 0.23628500 0.53879900 1 O O30 1 0.19090900 0.23628500 0.03879900 1 O O31 1 0.69090900 0.76371500 0.46120100 1 " 9510,mp-9510,False,0.0,-0.6069956334375002,1998,"# generated using pymatgen data_Tl2PAuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84239400 _cell_length_b 6.62565400 _cell_length_c 9.55245375 _cell_angle_alpha 87.72929417 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2PAuS4 _chemical_formula_sum 'Tl4 P2 Au2 S8' _cell_volume 432.72364349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.25000000 0.78960500 0.45288900 1 Tl Tl1 1 0.75000000 0.21039500 0.54711100 1 Tl Tl2 1 0.75000000 0.54972000 0.15010600 1 Tl Tl3 1 0.25000000 0.45028000 0.84989400 1 P P4 1 0.75000000 0.72014000 0.73197800 1 P P5 1 0.25000000 0.27986000 0.26802200 1 Au Au6 1 0.50000000 0.00000000 0.00000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 S S8 1 0.25000000 0.30142200 0.47836600 1 S S9 1 0.75000000 0.69857800 0.52163400 1 S S10 1 0.25000000 0.55251400 0.16112800 1 S S11 1 0.75000000 0.44748600 0.83887200 1 S S12 1 0.99612000 0.11442800 0.22709000 1 S S13 1 0.49612000 0.88557200 0.77291000 1 S S14 1 0.50388000 0.11442800 0.22709000 1 S S15 1 0.00388000 0.88557200 0.77291000 1 " 9511,mp-9511,False,0.0,-0.8851948585625,1998,"# generated using pymatgen data_K2AsAuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03688700 _cell_length_b 6.80854100 _cell_length_c 9.71565872 _cell_angle_alpha 86.69811825 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2AsAuS4 _chemical_formula_sum 'K4 As2 Au2 S8' _cell_volume 464.71353828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.79881800 0.53626300 1 K K1 1 0.75000000 0.52111600 0.84112900 1 K K2 1 0.75000000 0.20118200 0.46373700 1 K K3 1 0.25000000 0.47888400 0.15887100 1 As As4 1 0.75000000 0.72652800 0.28021300 1 As As5 1 0.25000000 0.27347200 0.71978700 1 Au Au6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.50000000 0.00000000 0.00000000 1 S S8 1 0.25000000 0.30511700 0.49740800 1 S S9 1 0.75000000 0.69488300 0.50259200 1 S S10 1 0.25000000 0.54427800 0.82526100 1 S S11 1 0.75000000 0.45572200 0.17473900 1 S S12 1 0.51222500 0.09642100 0.76743100 1 S S13 1 0.98777500 0.09642100 0.76743100 1 S S14 1 0.48777500 0.90357900 0.23256900 1 S S15 1 0.01222500 0.90357900 0.23256900 1 " 557689,mp-557689,False,0.0,-3.2674899261111103,1998,"# generated using pymatgen data_CaAl2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.96034742 _cell_length_b 15.96034742 _cell_length_c 15.96034761 _cell_angle_alpha 17.52726594 _cell_angle_beta 17.52726594 _cell_angle_gamma 17.52726277 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2B2O7 _chemical_formula_sum 'Ca2 Al4 B4 O14' _cell_volume 321.82826377 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.50000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.78585400 0.78585400 0.78585400 1 Al Al3 1 0.28585400 0.28585400 0.28585400 1 Al Al4 1 0.21414600 0.21414600 0.21414600 1 Al Al5 1 0.71414600 0.71414600 0.71414600 1 B B6 1 0.13415400 0.13415400 0.13415400 1 B B7 1 0.36584600 0.36584600 0.36584600 1 B B8 1 0.86584600 0.86584600 0.86584600 1 B B9 1 0.63415400 0.63415400 0.63415400 1 O O10 1 0.59703700 0.93648100 0.37182400 1 O O11 1 0.43648100 0.09703700 0.87182400 1 O O12 1 0.56351900 0.90296300 0.12817600 1 O O13 1 0.62817600 0.40296300 0.06351900 1 O O14 1 0.40296300 0.06351900 0.62817600 1 O O15 1 0.93648100 0.37182400 0.59703700 1 O O16 1 0.09703700 0.87182400 0.43648100 1 O O17 1 0.90296300 0.12817600 0.56351900 1 O O18 1 0.87182400 0.43648100 0.09703700 1 O O19 1 0.06351900 0.62817600 0.40296300 1 O O20 1 0.37182400 0.59703700 0.93648100 1 O O21 1 0.75000000 0.75000000 0.75000000 1 O O22 1 0.12817600 0.56351900 0.90296300 1 O O23 1 0.25000000 0.25000000 0.25000000 1 " 9514,mp-9514,False,0.006994210483223462,-0.06273040000000023,1998,"# generated using pymatgen data_Mg(AlC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39064637 _cell_length_b 3.39064637 _cell_length_c 5.82371600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000725 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(AlC)2 _chemical_formula_sum 'Mg1 Al2 C2' _cell_volume 57.98234590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.33333300 0.66666700 0.35000900 1 Al Al2 1 0.66666700 0.33333300 0.64999100 1 C C3 1 0.66666700 0.33333300 0.27008000 1 C C4 1 0.33333300 0.66666700 0.72992000 1 " 9503,mp-9503,False,0.0,-1.4494345983333332,1998,"# generated using pymatgen data_BaDyCuTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82052388 _cell_length_b 7.82052388 _cell_length_c 11.43505800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.02226194 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaDyCuTe3 _chemical_formula_sum 'Ba2 Dy2 Cu2 Te6' _cell_volume 380.67896342 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.74928300 0.25071700 0.25000000 1 Ba Ba1 1 0.25071700 0.74928300 0.75000000 1 Dy Dy2 1 0.50000000 0.50000000 0.50000000 1 Dy Dy3 1 0.50000000 0.50000000 0.00000000 1 Cu Cu4 1 0.96789900 0.03210100 0.75000000 1 Cu Cu5 1 0.03210100 0.96789900 0.25000000 1 Te Te6 1 0.13605200 0.86394800 0.43884800 1 Te Te7 1 0.86394800 0.13605200 0.56115200 1 Te Te8 1 0.86394800 0.13605200 0.93884800 1 Te Te9 1 0.13605200 0.86394800 0.06115200 1 Te Te10 1 0.57043400 0.42956600 0.75000000 1 Te Te11 1 0.42956600 0.57043400 0.25000000 1 " 731109,mp-731109,False,0.31306804807692323,-0.722831964615384,1998,"# generated using pymatgen data_Zn2Cu2CNCl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67807400 _cell_length_b 6.31410800 _cell_length_c 16.72086604 _cell_angle_alpha 68.36202550 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2Cu2CNCl7 _chemical_formula_sum 'Zn4 Cu4 C2 N2 Cl14' _cell_volume 655.36988979 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.69231900 0.86810400 0.08606800 1 Zn Zn1 1 0.30768100 0.86810400 0.58606800 1 Zn Zn2 1 0.83777800 0.22464500 0.21714800 1 Zn Zn3 1 0.16222200 0.22464500 0.71714800 1 Cu Cu4 1 0.30665600 0.36513000 0.08698200 1 Cu Cu5 1 0.69334400 0.36513000 0.58698200 1 Cu Cu6 1 0.17879400 0.97076700 0.95819100 1 Cu Cu7 1 0.82120600 0.97076700 0.45819100 1 C C8 1 0.68753600 0.61794600 0.87618800 1 C C9 1 0.31246400 0.61794600 0.37618800 1 N N10 1 0.66073600 0.73833700 0.80426600 1 N N11 1 0.33926400 0.73833700 0.30426600 1 Cl Cl12 1 0.20531400 0.61745300 0.96406100 1 Cl Cl13 1 0.79468600 0.61745300 0.46406100 1 Cl Cl14 1 0.84996700 0.06517400 0.96224300 1 Cl Cl15 1 0.15003300 0.06517400 0.46224300 1 Cl Cl16 1 0.35815200 0.00863900 0.07566100 1 Cl Cl17 1 0.64184800 0.00863900 0.57566100 1 Cl Cl18 1 0.31877500 0.22118900 0.83714600 1 Cl Cl19 1 0.68122500 0.22118900 0.33714600 1 Cl Cl20 1 0.82208000 0.87002500 0.21008900 1 Cl Cl21 1 0.17792000 0.87002500 0.71008900 1 Cl Cl22 1 0.66059800 0.48438900 0.09804900 1 Cl Cl23 1 0.33940200 0.48438900 0.59804900 1 Cl Cl24 1 0.15844600 0.34140000 0.20927800 1 Cl Cl25 1 0.84155400 0.34140000 0.70927800 1 " 9537,mp-9537,False,0.03109590974999943,-0.048897091250000815,1998,"# generated using pymatgen data_Pr6Fe13Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.92209999 _cell_length_b 12.92209999 _cell_length_c 12.92209999 _cell_angle_alpha 143.74130191 _cell_angle_beta 143.74130191 _cell_angle_gamma 52.21431231 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr6Fe13Si _chemical_formula_sum 'Pr12 Fe26 Si2' _cell_volume 750.41076627 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.02243100 0.85548200 0.50000000 1 Pr Pr1 1 0.97756900 0.14451800 0.50000000 1 Pr Pr2 1 0.64451800 0.47756900 0.50000000 1 Pr Pr3 1 0.47756900 0.97756900 0.83305100 1 Pr Pr4 1 0.14451800 0.64451800 0.16694900 1 Pr Pr5 1 0.85548200 0.35548200 0.83305100 1 Pr Pr6 1 0.52243100 0.02243100 0.16694900 1 Pr Pr7 1 0.35548200 0.52243100 0.50000000 1 Pr Pr8 1 0.60883300 0.60883300 0.00000000 1 Pr Pr9 1 0.89116700 0.89116700 0.00000000 1 Pr Pr10 1 0.39116700 0.39116700 0.00000000 1 Pr Pr11 1 0.10883300 0.10883300 0.00000000 1 Fe Fe12 1 0.70739100 0.98159600 0.50000000 1 Fe Fe13 1 0.29260900 0.01840400 0.50000000 1 Fe Fe14 1 0.51840400 0.79260900 0.50000000 1 Fe Fe15 1 0.79260900 0.29260900 0.27420500 1 Fe Fe16 1 0.01840400 0.51840400 0.72579500 1 Fe Fe17 1 0.98159600 0.48159600 0.27420500 1 Fe Fe18 1 0.20739100 0.70739100 0.72579500 1 Fe Fe19 1 0.48159600 0.20739100 0.50000000 1 Fe Fe20 1 0.88054300 0.73798400 0.50000000 1 Fe Fe21 1 0.11945700 0.26201600 0.50000000 1 Fe Fe22 1 0.00000000 0.50000000 0.50000000 1 Fe Fe23 1 0.50000000 0.00000000 0.50000000 1 Fe Fe24 1 0.06617900 0.79107200 0.85725100 1 Fe Fe25 1 0.79107200 0.93382100 0.72489400 1 Fe Fe26 1 0.20892800 0.06617900 0.27510600 1 Fe Fe27 1 0.43382100 0.29107200 0.72489400 1 Fe Fe28 1 0.56617900 0.70892800 0.27510600 1 Fe Fe29 1 0.29107200 0.56617900 0.85725100 1 Fe Fe30 1 0.70892800 0.43382100 0.14274900 1 Fe Fe31 1 0.93382100 0.20892800 0.14274900 1 Fe Fe32 1 0.23798400 0.38054300 0.50000000 1 Fe Fe33 1 0.38054300 0.88054300 0.14255900 1 Fe Fe34 1 0.73798400 0.23798400 0.85744100 1 Fe Fe35 1 0.26201600 0.76201600 0.14255900 1 Fe Fe36 1 0.61945700 0.11945700 0.85744100 1 Fe Fe37 1 0.76201600 0.61945700 0.50000000 1 Si Si38 1 0.75000000 0.75000000 0.00000000 1 Si Si39 1 0.25000000 0.25000000 0.00000000 1 " 707891,mp-707891,False,0.4653697798749974,-1.6219449290476189,1998,"# generated using pymatgen data_Zn2P2HNO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32111300 _cell_length_b 8.98612139 _cell_length_c 9.81228878 _cell_angle_alpha 97.40600118 _cell_angle_beta 101.84612530 _cell_angle_gamma 107.10049994 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2P2HNO8 _chemical_formula_sum 'Zn4 P4 H2 N2 O16' _cell_volume 429.81568245 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.73493500 0.61280900 0.23228100 1 Zn Zn1 1 0.26506500 0.38719100 0.76771900 1 Zn Zn2 1 0.19278900 0.88991200 0.11200200 1 Zn Zn3 1 0.80721100 0.11008800 0.88799800 1 P P4 1 0.36160200 0.75494300 0.38823800 1 P P5 1 0.63839800 0.24505700 0.61176200 1 P P6 1 0.59049900 0.75640500 0.95056500 1 P P7 1 0.40950100 0.24359500 0.04943500 1 H H8 1 0.47719100 0.91884300 0.59850200 1 H H9 1 0.52280900 0.08115700 0.40149800 1 N N10 1 0.09036400 0.30510700 0.32997500 1 N N11 1 0.90963600 0.69489300 0.67002500 1 O O12 1 0.61621700 0.70959200 0.38367600 1 O O13 1 0.38378300 0.29040800 0.61632400 1 O O14 1 0.48313500 0.40600200 0.14550200 1 O O15 1 0.51686500 0.59399800 0.85449800 1 O O16 1 0.10063000 0.61460900 0.31565100 1 O O17 1 0.89937000 0.38539100 0.68434900 1 O O18 1 0.79855500 0.76323400 0.09545700 1 O O19 1 0.20144500 0.23676600 0.90454300 1 O O20 1 0.36482800 0.89855700 0.31381600 1 O O21 1 0.63517200 0.10144300 0.68618400 1 O O22 1 0.24923100 0.11360600 0.11701600 1 O O23 1 0.75076900 0.88639400 0.88298400 1 O O24 1 0.33072900 0.78262900 0.97748900 1 O O25 1 0.66927100 0.21737100 0.02251100 1 O O26 1 0.36358300 0.80616200 0.54800600 1 O O27 1 0.63641700 0.19383800 0.45199400 1 " 9797,mp-9797,False,0.0,-0.7611136510535711,1998,"# generated using pymatgen data_K(SbSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93511300 _cell_length_b 7.04106374 _cell_length_c 9.46914941 _cell_angle_alpha 79.53627757 _cell_angle_beta 83.00626701 _cell_angle_gamma 75.85372215 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(SbSe2)2 _chemical_formula_sum 'K2 Sb4 Se8' _cell_volume 439.45200297 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.79816600 0.81155900 0.43218800 1 K K1 1 0.20183400 0.18844100 0.56781200 1 Sb Sb2 1 0.58303900 0.39432400 0.83686600 1 Sb Sb3 1 0.41696100 0.60567600 0.16313400 1 Sb Sb4 1 0.85251600 0.81123800 0.95582300 1 Sb Sb5 1 0.14748400 0.18876200 0.04417700 1 Se Se6 1 0.21360400 0.85344600 0.87855700 1 Se Se7 1 0.78639600 0.14655400 0.12144300 1 Se Se8 1 0.08485000 0.48131700 0.22597200 1 Se Se9 1 0.91515000 0.51868300 0.77402800 1 Se Se10 1 0.59525200 0.41035700 0.40621200 1 Se Se11 1 0.40474800 0.58964300 0.59378800 1 Se Se12 1 0.69553400 0.06433700 0.72667800 1 Se Se13 1 0.30446600 0.93566300 0.27332200 1 " 1192304,mp-1192304,False,0.16607618874999552,-1.8783994090086213,1998,"# generated using pymatgen data_NaWO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21699400 _cell_length_b 7.10600317 _cell_length_c 8.82122489 _cell_angle_alpha 109.83264316 _cell_angle_beta 97.20383228 _cell_angle_gamma 101.76200009 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaWO4 _chemical_formula_sum 'Na4 W4 O16' _cell_volume 350.79181835 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.23442500 0.26807100 0.69726600 1 Na Na1 1 0.76557500 0.73192900 0.30273400 1 Na Na2 1 0.75245300 0.44337700 0.57835200 1 Na Na3 1 0.24754700 0.55662300 0.42164800 1 W W4 1 0.72072200 0.98960700 0.73316400 1 W W5 1 0.27927800 0.01039300 0.26683600 1 W W6 1 0.73833000 0.15545800 0.14523700 1 W W7 1 0.26167000 0.84454200 0.85476300 1 O O8 1 0.82795500 0.16463800 0.63793800 1 O O9 1 0.17204500 0.83536200 0.36206200 1 O O10 1 0.59011100 0.85570600 0.91312300 1 O O11 1 0.40988900 0.14429400 0.08687700 1 O O12 1 0.41599700 0.01704800 0.73437600 1 O O13 1 0.58400300 0.98295200 0.26562400 1 O O14 1 0.17059300 0.59551000 0.68990800 1 O O15 1 0.82940700 0.40449000 0.31009200 1 O O16 1 0.01299000 0.94985300 0.81481400 1 O O17 1 0.98701000 0.05014700 0.18518600 1 O O18 1 0.80692500 0.23005900 0.97113200 1 O O19 1 0.19307500 0.76994100 0.02886800 1 O O20 1 0.64406800 0.74043800 0.56273100 1 O O21 1 0.35593200 0.25956200 0.43726900 1 O O22 1 0.59930900 0.52506600 0.83166800 1 O O23 1 0.40069100 0.47493400 0.16833200 1 " 510041,mp-510041,False,0.010986379500000254,-0.5751112175000003,1998,"# generated using pymatgen data_Hf2Ni2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06883100 _cell_length_b 7.06883100 _cell_length_c 6.78695200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ni2Sn _chemical_formula_sum 'Hf8 Ni8 Sn4' _cell_volume 339.13294029 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.18086500 0.18086500 0.00000000 1 Hf Hf1 1 0.68086500 0.31913500 0.50000000 1 Hf Hf2 1 0.31913500 0.68086500 0.50000000 1 Hf Hf3 1 0.81913500 0.81913500 0.00000000 1 Hf Hf4 1 0.65232300 0.34767700 0.00000000 1 Hf Hf5 1 0.84767700 0.84767700 0.50000000 1 Hf Hf6 1 0.15232300 0.15232300 0.50000000 1 Hf Hf7 1 0.34767700 0.65232300 0.00000000 1 Ni Ni8 1 0.37373800 0.37373800 0.28440100 1 Ni Ni9 1 0.87373800 0.12626200 0.78440100 1 Ni Ni10 1 0.12626200 0.87373800 0.78440100 1 Ni Ni11 1 0.62626200 0.62626200 0.28440100 1 Ni Ni12 1 0.12626200 0.87373800 0.21559900 1 Ni Ni13 1 0.87373800 0.12626200 0.21559900 1 Ni Ni14 1 0.37373800 0.37373800 0.71559900 1 Ni Ni15 1 0.62626200 0.62626200 0.71559900 1 Sn Sn16 1 0.50000000 0.00000000 0.25000000 1 Sn Sn17 1 0.50000000 0.00000000 0.75000000 1 Sn Sn18 1 0.00000000 0.50000000 0.25000000 1 Sn Sn19 1 0.00000000 0.50000000 0.75000000 1 " 697263,mp-697263,False,0.001254541590907543,-2.309097635757576,1998,"# generated using pymatgen data_LiAsH2OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28782853 _cell_length_b 7.28782853 _cell_length_c 7.28782853 _cell_angle_alpha 128.75319648 _cell_angle_beta 117.29480736 _cell_angle_gamma 85.15065649 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAsH2OF6 _chemical_formula_sum 'Li2 As2 H4 O2 F12' _cell_volume 256.54168579 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 As As2 1 0.50000000 0.50000000 0.00000000 1 As As3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.67751600 0.19095200 0.51343600 1 H H5 1 0.32248400 0.80904800 0.48656400 1 H H6 1 0.17751600 0.66408000 0.48656400 1 H H7 1 0.82248400 0.33592000 0.51343600 1 O O8 1 0.75000000 0.16852300 0.41852300 1 O O9 1 0.25000000 0.83147700 0.58147700 1 F F10 1 0.53294300 0.25811500 0.72517200 1 F F11 1 0.46705700 0.74188500 0.27482800 1 F F12 1 0.03294300 0.30777000 0.27482800 1 F F13 1 0.96705700 0.69223000 0.72517200 1 F F14 1 0.94970300 0.07681600 0.79617700 1 F F15 1 0.71936100 0.92318400 0.87288700 1 F F16 1 0.44970300 0.65352600 0.87288700 1 F F17 1 0.21936100 0.34647400 0.79617700 1 F F18 1 0.05029700 0.92318400 0.20382300 1 F F19 1 0.28063900 0.07681600 0.12711300 1 F F20 1 0.55029700 0.34647400 0.12711300 1 F F21 1 0.78063900 0.65352600 0.20382300 1 " 697264,mp-697264,False,0.016900712031254983,-1.3489475668554687,1998,"# generated using pymatgen data_CdH2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11912800 _cell_length_b 6.04475700 _cell_length_c 13.43150100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH2SeO4 _chemical_formula_sum 'Cd4 H8 Se4 O16' _cell_volume 415.62281979 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.09801000 0.25000000 0.77197100 1 Cd Cd1 1 0.40199000 0.25000000 0.27197100 1 Cd Cd2 1 0.90199000 0.75000000 0.22802900 1 Cd Cd3 1 0.59801000 0.75000000 0.72802900 1 H H4 1 0.53723300 0.12114200 0.88937300 1 H H5 1 0.96276700 0.37885800 0.38937300 1 H H6 1 0.46276700 0.62114200 0.11062700 1 H H7 1 0.03723300 0.87885800 0.61062700 1 H H8 1 0.46276700 0.87885800 0.11062700 1 H H9 1 0.03723300 0.62114200 0.61062700 1 H H10 1 0.53723300 0.37885800 0.88937300 1 H H11 1 0.96276700 0.12114200 0.38937300 1 Se Se12 1 0.01021400 0.75000000 0.90722300 1 Se Se13 1 0.48978600 0.75000000 0.40722300 1 Se Se14 1 0.98978600 0.25000000 0.09277700 1 Se Se15 1 0.51021400 0.25000000 0.59277700 1 O O16 1 0.82090600 0.25000000 0.63506800 1 O O17 1 0.67909400 0.25000000 0.13506800 1 O O18 1 0.17909400 0.75000000 0.36493200 1 O O19 1 0.32090600 0.75000000 0.86493200 1 O O20 1 0.85740400 0.53207600 0.84128300 1 O O21 1 0.64259600 0.96792400 0.34128300 1 O O22 1 0.14259600 0.03207600 0.15871700 1 O O23 1 0.35740400 0.46792400 0.65871700 1 O O24 1 0.14259600 0.46792400 0.15871700 1 O O25 1 0.35740400 0.03207600 0.65871700 1 O O26 1 0.85740400 0.96792400 0.84128300 1 O O27 1 0.64259600 0.53207600 0.34128300 1 O O28 1 0.42066200 0.25000000 0.89770100 1 O O29 1 0.07933800 0.25000000 0.39770100 1 O O30 1 0.57933800 0.75000000 0.10229900 1 O O31 1 0.92066200 0.75000000 0.60229900 1 " 559379,mp-559379,False,0.0,-1.554750475416667,1998,"# generated using pymatgen data_SbTeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51181400 _cell_length_b 7.27706700 _cell_length_c 11.67437300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbTeClO3 _chemical_formula_sum 'Sb4 Te4 Cl4 O12' _cell_volume 468.25723044 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.25000000 0.91753200 0.75746600 1 Sb Sb1 1 0.75000000 0.08246800 0.24253400 1 Sb Sb2 1 0.75000000 0.41753200 0.74253400 1 Sb Sb3 1 0.25000000 0.58246800 0.25746600 1 Te Te4 1 0.75000000 0.81968000 0.92423400 1 Te Te5 1 0.75000000 0.68032000 0.42423400 1 Te Te6 1 0.25000000 0.18032000 0.07576600 1 Te Te7 1 0.25000000 0.31968000 0.57576600 1 Cl Cl8 1 0.75000000 0.10411200 0.57730100 1 Cl Cl9 1 0.25000000 0.89588800 0.42269900 1 Cl Cl10 1 0.25000000 0.60411200 0.92269900 1 Cl Cl11 1 0.75000000 0.39588800 0.07730100 1 O O12 1 0.99527800 0.99184400 0.87423200 1 O O13 1 0.00472200 0.00815600 0.12576800 1 O O14 1 0.75000000 0.80455200 0.27943800 1 O O15 1 0.49527800 0.49184400 0.62576800 1 O O16 1 0.99527800 0.50815600 0.37423200 1 O O17 1 0.50472200 0.50815600 0.37423200 1 O O18 1 0.75000000 0.69544800 0.77943800 1 O O19 1 0.49527800 0.00815600 0.12576800 1 O O20 1 0.50472200 0.99184400 0.87423200 1 O O21 1 0.25000000 0.19544800 0.72056200 1 O O22 1 0.00472200 0.49184400 0.62576800 1 O O23 1 0.25000000 0.30455200 0.22056200 1 " 572192,mp-572192,False,0.047351464901785434,-1.4257157886111116,1998,"# generated using pymatgen data_TlMo2Cl7O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23457400 _cell_length_b 9.59986200 _cell_length_c 9.84460300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlMo2Cl7O2 _chemical_formula_sum 'Tl2 Mo4 Cl14 O4' _cell_volume 683.71665691 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.50000000 0.47262500 0.00000000 1 Tl Tl1 1 0.00000000 0.52737500 0.50000000 1 Mo Mo2 1 0.00000000 0.18847700 0.82073300 1 Mo Mo3 1 0.50000000 0.81152300 0.67926700 1 Mo Mo4 1 0.50000000 0.81152300 0.32073300 1 Mo Mo5 1 0.00000000 0.18847700 0.17926700 1 Cl Cl6 1 0.73128500 0.88391400 0.50000000 1 Cl Cl7 1 0.50000000 0.60054700 0.50000000 1 Cl Cl8 1 0.76735200 0.30806400 0.29877600 1 Cl Cl9 1 0.26735200 0.69193600 0.20122400 1 Cl Cl10 1 0.23264800 0.30806400 0.29877600 1 Cl Cl11 1 0.26871500 0.88391400 0.50000000 1 Cl Cl12 1 0.26735200 0.69193600 0.79877600 1 Cl Cl13 1 0.00000000 0.39945300 0.00000000 1 Cl Cl14 1 0.23264800 0.30806400 0.70122400 1 Cl Cl15 1 0.76735200 0.30806400 0.70122400 1 Cl Cl16 1 0.23128500 0.11608600 0.00000000 1 Cl Cl17 1 0.73264800 0.69193600 0.79877600 1 Cl Cl18 1 0.73264800 0.69193600 0.20122400 1 Cl Cl19 1 0.76871500 0.11608600 0.00000000 1 O O20 1 0.50000000 0.97022000 0.75476500 1 O O21 1 0.00000000 0.02978000 0.74523500 1 O O22 1 0.50000000 0.97022000 0.24523500 1 O O23 1 0.00000000 0.02978000 0.25476500 1 " 557832,mp-557832,False,0.0,-0.7588271234999998,1998,"# generated using pymatgen data_K2Cd(AuS)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.87541968 _cell_length_b 9.87541968 _cell_length_c 9.87541968 _cell_angle_alpha 137.68232384 _cell_angle_beta 113.56446310 _cell_angle_gamma 81.99821076 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Cd(AuS)4 _chemical_formula_sum 'K4 Cd2 Au8 S8' _cell_volume 574.91697709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.15172800 0.16138500 0.31311300 1 K K1 1 0.34827200 0.66138500 0.00965600 1 K K2 1 0.65172800 0.33861500 0.99034400 1 K K3 1 0.84827200 0.83861500 0.68688700 1 Cd Cd4 1 0.75000000 0.75000000 0.00000000 1 Cd Cd5 1 0.25000000 0.25000000 0.00000000 1 Au Au6 1 0.13737900 0.63737900 0.50000000 1 Au Au7 1 0.86262100 0.36262100 0.50000000 1 Au Au8 1 0.50000000 0.00000000 0.00000000 1 Au Au9 1 0.63737900 0.13737900 0.50000000 1 Au Au10 1 0.36262100 0.86262100 0.50000000 1 Au Au11 1 0.00000000 0.50000000 0.00000000 1 Au Au12 1 0.00000000 0.00000000 0.50000000 1 Au Au13 1 0.50000000 0.50000000 0.50000000 1 S S14 1 0.01908400 0.35019200 0.10811900 1 S S15 1 0.74207400 0.85019200 0.33110800 1 S S16 1 0.75792600 0.08903400 0.10811900 1 S S17 1 0.98091600 0.64980800 0.89188100 1 S S18 1 0.25792600 0.14980800 0.66889200 1 S S19 1 0.51908400 0.41096600 0.66889200 1 S S20 1 0.48091600 0.58903400 0.33110800 1 S S21 1 0.24207400 0.91096600 0.89188100 1 " 570566,mp-570566,False,0.0,-0.43262545972222216,1998,"# generated using pymatgen data_Rb5Ta(TlAs2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.02034400 _cell_length_b 11.25778400 _cell_length_c 19.48784300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb5Ta(TlAs2)2 _chemical_formula_sum 'Rb20 Ta4 Tl8 As16' _cell_volume 1759.58268564 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.89327500 0.75000000 0.47785300 1 Rb Rb1 1 0.69279600 0.02464400 0.57808400 1 Rb Rb2 1 0.48010900 0.94509100 0.74850500 1 Rb Rb3 1 0.98010900 0.05490900 0.75149500 1 Rb Rb4 1 0.01989100 0.94509100 0.24850500 1 Rb Rb5 1 0.98010900 0.44509100 0.75149500 1 Rb Rb6 1 0.10672500 0.25000000 0.52214700 1 Rb Rb7 1 0.80720400 0.47535600 0.07808400 1 Rb Rb8 1 0.51989100 0.05490900 0.25149500 1 Rb Rb9 1 0.69279600 0.47535600 0.57808400 1 Rb Rb10 1 0.30720400 0.52464400 0.42191600 1 Rb Rb11 1 0.39327500 0.25000000 0.02214700 1 Rb Rb12 1 0.30720400 0.97535600 0.42191600 1 Rb Rb13 1 0.51989100 0.44509100 0.25149500 1 Rb Rb14 1 0.60672500 0.75000000 0.97785300 1 Rb Rb15 1 0.19279600 0.52464400 0.92191600 1 Rb Rb16 1 0.80720400 0.02464400 0.07808400 1 Rb Rb17 1 0.48010900 0.55490900 0.74850500 1 Rb Rb18 1 0.19279600 0.97535600 0.92191600 1 Rb Rb19 1 0.01989100 0.55490900 0.24850500 1 Ta Ta20 1 0.41731600 0.75000000 0.16311900 1 Ta Ta21 1 0.58268400 0.25000000 0.83688100 1 Ta Ta22 1 0.91731600 0.25000000 0.33688100 1 Ta Ta23 1 0.08268400 0.75000000 0.66311900 1 Tl Tl24 1 0.67393100 0.75000000 0.31260200 1 Tl Tl25 1 0.41756000 0.75000000 0.55447300 1 Tl Tl26 1 0.91756000 0.25000000 0.94552700 1 Tl Tl27 1 0.58244000 0.25000000 0.44552700 1 Tl Tl28 1 0.32606900 0.25000000 0.68739800 1 Tl Tl29 1 0.82606900 0.75000000 0.81260200 1 Tl Tl30 1 0.08244000 0.75000000 0.05447300 1 Tl Tl31 1 0.17393100 0.25000000 0.18739800 1 As As32 1 0.19555200 0.93042400 0.60260800 1 As As33 1 0.16783100 0.75000000 0.78874800 1 As As34 1 0.33216900 0.75000000 0.28874800 1 As As35 1 0.30444800 0.93042400 0.10260800 1 As As36 1 0.77124400 0.75000000 0.66387600 1 As As37 1 0.30444800 0.56957600 0.10260800 1 As As38 1 0.80444800 0.06957600 0.39739200 1 As As39 1 0.22875600 0.25000000 0.33612400 1 As As40 1 0.80444800 0.43042400 0.39739200 1 As As41 1 0.83216900 0.25000000 0.21125200 1 As As42 1 0.69555200 0.06957600 0.89739200 1 As As43 1 0.72875600 0.75000000 0.16387600 1 As As44 1 0.66783100 0.25000000 0.71125200 1 As As45 1 0.27124400 0.25000000 0.83612400 1 As As46 1 0.19555200 0.56957600 0.60260800 1 As As47 1 0.69555200 0.43042400 0.89739200 1 " 10426,mp-10426,False,0.3419822496938778,-2.692223025000001,1998,"# generated using pymatgen data_Nb2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05615517 _cell_length_b 4.05615517 _cell_length_c 5.84511883 _cell_angle_alpha 68.58748970 _cell_angle_beta 68.58748970 _cell_angle_gamma 80.70473397 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2O5 _chemical_formula_sum 'Nb2 O5' _cell_volume 83.30458764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.84969800 0.77090800 0.29505900 1 Nb Nb1 1 0.22909200 0.15030200 0.70494100 1 O O2 1 0.28286000 0.71714000 0.50000000 1 O O3 1 0.63731600 0.20893400 0.35373400 1 O O4 1 0.23788600 0.11592000 0.03604900 1 O O5 1 0.88408000 0.76211400 0.96395100 1 O O6 1 0.79106600 0.36268400 0.64626600 1 " 573321,mp-573321,False,0.0,-0.5396106562499998,1998,"# generated using pymatgen data_TePdI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43912600 _cell_length_b 7.25226828 _cell_length_c 9.28706945 _cell_angle_alpha 68.31694972 _cell_angle_beta 80.75704678 _cell_angle_gamma 82.76227868 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePdI2 _chemical_formula_sum 'Te2 Pd2 I4' _cell_volume 273.49766925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.16202400 0.50486300 0.14978600 1 Te Te1 1 0.83797600 0.49513700 0.85021400 1 Pd Pd2 1 0.26396500 0.25149600 0.00400600 1 Pd Pd3 1 0.73603500 0.74850400 0.99599400 1 I I4 1 0.35666600 0.03333200 0.81151100 1 I I5 1 0.19936300 0.70551800 0.57203500 1 I I6 1 0.64333400 0.96666800 0.18848900 1 I I7 1 0.80063700 0.29448200 0.42796500 1 " 554351,mp-554351,False,0.0,-1.6456233727380951,1998,"# generated using pymatgen data_SrHg2(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16406100 _cell_length_b 8.45403600 _cell_length_c 11.78532990 _cell_angle_alpha 57.90635609 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHg2(ClO)2 _chemical_formula_sum 'Sr4 Hg8 Cl8 O8' _cell_volume 604.70178529 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.37635200 0.65149800 0.62458600 1 Sr Sr1 1 0.62364800 0.34850200 0.37541400 1 Sr Sr2 1 0.12364800 0.65149800 0.12458600 1 Sr Sr3 1 0.87635200 0.34850200 0.87541400 1 Hg Hg4 1 0.66977900 0.89536600 0.13217800 1 Hg Hg5 1 0.93666000 0.73500100 0.39339200 1 Hg Hg6 1 0.43666000 0.26499900 0.10660800 1 Hg Hg7 1 0.83022100 0.89536600 0.63217800 1 Hg Hg8 1 0.33022100 0.10463400 0.86782200 1 Hg Hg9 1 0.16977900 0.10463400 0.36782200 1 Hg Hg10 1 0.06334000 0.26499900 0.60660800 1 Hg Hg11 1 0.56334000 0.73500100 0.89339200 1 Cl Cl12 1 0.60004000 0.95455000 0.38751700 1 Cl Cl13 1 0.18099200 0.58784300 0.87313200 1 Cl Cl14 1 0.39996000 0.04545000 0.61248300 1 Cl Cl15 1 0.10004000 0.04545000 0.11248300 1 Cl Cl16 1 0.89996000 0.95455000 0.88751700 1 Cl Cl17 1 0.68099200 0.41215700 0.62686800 1 Cl Cl18 1 0.81900800 0.41215700 0.12686800 1 Cl Cl19 1 0.31900800 0.58784300 0.37313200 1 O O20 1 0.31807000 0.34909700 0.22981600 1 O O21 1 0.07859900 0.82655200 0.50311200 1 O O22 1 0.18193000 0.34909700 0.72981600 1 O O23 1 0.92140100 0.17344800 0.49688800 1 O O24 1 0.81807000 0.65090300 0.27018400 1 O O25 1 0.42140100 0.82655200 0.00311200 1 O O26 1 0.68193000 0.65090300 0.77018400 1 O O27 1 0.57859900 0.17344800 0.99688800 1 " 1192599,mp-1192599,False,0.1069605968589773,-2.268358846794871,1998,"# generated using pymatgen data_SrP2(HO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87011200 _cell_length_b 7.11541395 _cell_length_c 7.93770458 _cell_angle_alpha 103.06966828 _cell_angle_beta 98.03734414 _cell_angle_gamma 109.12409361 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrP2(HO4)2 _chemical_formula_sum 'Sr2 P4 H4 O16' _cell_volume 347.33369335 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.76660000 0.78282900 0.09721600 1 Sr Sr1 1 0.23340000 0.21717100 0.90278400 1 P P2 1 0.78592800 0.70048000 0.57966100 1 P P3 1 0.21407200 0.29952000 0.42033900 1 P P4 1 0.73323900 0.22137000 0.90937200 1 P P5 1 0.26676100 0.77863000 0.09062800 1 H H6 1 0.86343600 0.38565600 0.70643500 1 H H7 1 0.13656400 0.61434400 0.29356500 1 H H8 1 0.53139200 0.90408000 0.73929800 1 H H9 1 0.46860800 0.09592000 0.26070200 1 O O10 1 0.65514300 0.38625600 0.99660900 1 O O11 1 0.34485700 0.61374400 0.00339100 1 O O12 1 0.89015100 0.30012800 0.78833400 1 O O13 1 0.10984900 0.69987200 0.21166600 1 O O14 1 0.65005800 0.71857300 0.71770800 1 O O15 1 0.34994200 0.28142700 0.28229200 1 O O16 1 0.85223100 0.51340600 0.58127100 1 O O17 1 0.14776900 0.48659400 0.41872900 1 O O18 1 0.85772900 0.13269200 0.02111900 1 O O19 1 0.14227100 0.86730800 0.97888100 1 O O20 1 0.98081000 0.90498800 0.63288100 1 O O21 1 0.01919000 0.09501200 0.36711900 1 O O22 1 0.67420300 0.67118900 0.38802800 1 O O23 1 0.32579700 0.32881100 0.61197200 1 O O24 1 0.51692200 0.04049800 0.78497000 1 O O25 1 0.48307800 0.95950200 0.21503000 1 " 1192605,mp-1192605,False,0.3161570242857117,-2.4502118742857144,1998,"# generated using pymatgen data_Mg3Si2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41670154 _cell_length_b 5.41670154 _cell_length_c 14.53464400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999432 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Si2O9 _chemical_formula_sum 'Mg6 Si4 O18' _cell_volume 369.32173577 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.64447100 0.00000000 0.27961300 1 Mg Mg1 1 0.35552900 0.35552900 0.27961300 1 Mg Mg2 1 0.00000000 0.64447100 0.27961300 1 Mg Mg3 1 0.35552900 0.00000000 0.77961300 1 Mg Mg4 1 0.64447100 0.64447100 0.77961300 1 Mg Mg5 1 0.00000000 0.35552900 0.77961300 1 Si Si6 1 0.66666700 0.33333300 0.47437700 1 Si Si7 1 0.33333300 0.66666700 0.47437700 1 Si Si8 1 0.33333300 0.66666700 0.97437700 1 Si Si9 1 0.66666700 0.33333300 0.97437700 1 O O10 1 0.66666700 0.33333300 0.36127200 1 O O11 1 0.33333300 0.66666700 0.36127200 1 O O12 1 0.33333300 0.66666700 0.86127200 1 O O13 1 0.66666700 0.33333300 0.86127200 1 O O14 1 0.50447900 0.00000000 0.51084300 1 O O15 1 0.49552100 0.49552100 0.51084300 1 O O16 1 0.00000000 0.50447900 0.51084300 1 O O17 1 0.49552100 0.00000000 0.01084300 1 O O18 1 0.50447900 0.50447900 0.01084300 1 O O19 1 0.00000000 0.49552100 0.01084300 1 O O20 1 0.30602000 0.00000000 0.21789300 1 O O21 1 0.69398000 0.69398000 0.21789300 1 O O22 1 0.00000000 0.30602000 0.21789300 1 O O23 1 0.69398000 0.00000000 0.71789300 1 O O24 1 0.30602000 0.30602000 0.71789300 1 O O25 1 0.00000000 0.69398000 0.71789300 1 O O26 1 0.00000000 0.00000000 0.33275500 1 O O27 1 0.00000000 0.00000000 0.83275500 1 " 510273,mp-510273,False,0.0,-1.8573301069827588,1998,"# generated using pymatgen data_CsSbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55079697 _cell_length_b 6.55079697 _cell_length_c 5.67497261 _cell_angle_alpha 70.26985968 _cell_angle_beta 70.26985968 _cell_angle_gamma 101.42831007 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSbO2 _chemical_formula_sum 'Cs2 Sb2 O4' _cell_volume 201.94504683 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.64740200 0.35259800 0.75000000 1 Cs Cs1 1 0.35259800 0.64740200 0.25000000 1 Sb Sb2 1 0.92199500 0.07800500 0.25000000 1 Sb Sb3 1 0.07800500 0.92199500 0.75000000 1 O O4 1 0.78593000 0.87278800 0.70304900 1 O O5 1 0.21407000 0.12721200 0.29695100 1 O O6 1 0.12721200 0.21407000 0.79695100 1 O O7 1 0.87278800 0.78593000 0.20304900 1 " 1202705,mp-1202705,False,0.044257232916668166,-0.9572321004525861,1998,"# generated using pymatgen data_CsGaH6(CF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33232002 _cell_length_b 9.89417800 _cell_length_c 11.62568293 _cell_angle_alpha 115.18428143 _cell_angle_beta 110.64947189 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGaH6(CF)2 _chemical_formula_sum 'Cs4 Ga4 H24 C8 F8' _cell_volume 798.76583642 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.23672700 0.45246800 0.65634600 1 Cs Cs1 1 0.26327300 0.79612200 0.34365400 1 Cs Cs2 1 0.76327300 0.54753200 0.34365400 1 Cs Cs3 1 0.73672700 0.20387800 0.65634600 1 Ga Ga4 1 0.28013000 0.10424400 0.75345500 1 Ga Ga5 1 0.21987000 0.35078900 0.24654500 1 Ga Ga6 1 0.71987000 0.89575600 0.24654500 1 Ga Ga7 1 0.78013000 0.64921100 0.75345500 1 H H8 1 0.21971500 0.81626600 0.67031900 1 H H9 1 0.28028500 0.14594700 0.32968100 1 H H10 1 0.78028500 0.18373400 0.32968100 1 H H11 1 0.71971500 0.85405300 0.67031900 1 H H12 1 0.06206100 0.90302100 0.73330600 1 H H13 1 0.43793900 0.16971500 0.26669400 1 H H14 1 0.93793900 0.09697900 0.26669400 1 H H15 1 0.56206100 0.83028500 0.73330600 1 H H16 1 0.04508300 0.87167200 0.56658700 1 H H17 1 0.45491700 0.30508500 0.43341300 1 H H18 1 0.95491700 0.12832800 0.43341300 1 H H19 1 0.54508300 0.69491500 0.56658700 1 H H20 1 0.57004400 0.13093500 0.94579900 1 H H21 1 0.92995600 0.18513600 0.05420100 1 H H22 1 0.42995600 0.86906500 0.05420100 1 H H23 1 0.07004400 0.81486400 0.94579900 1 H H24 1 0.54136700 0.31121600 0.94925400 1 H H25 1 0.95863300 0.36196200 0.05074600 1 H H26 1 0.45863300 0.68878400 0.05074600 1 H H27 1 0.04136700 0.63803800 0.94925400 1 H H28 1 0.42663600 0.23500500 0.01780600 1 H H29 1 0.07336400 0.21719800 0.98219400 1 H H30 1 0.57336400 0.76499500 0.98219400 1 H H31 1 0.92663600 0.78280200 0.01780600 1 C C32 1 0.13667500 0.90254500 0.67211400 1 C C33 1 0.36332500 0.23043200 0.32788600 1 C C34 1 0.86332500 0.09745500 0.32788600 1 C C35 1 0.63667500 0.76956800 0.67211400 1 C C36 1 0.47536600 0.20638700 0.93561200 1 C C37 1 0.02463400 0.27077500 0.06438800 1 C C38 1 0.52463400 0.79361300 0.06438800 1 C C39 1 0.97536600 0.72922500 0.93561200 1 F F40 1 0.36308400 0.10523900 0.62083400 1 F F41 1 0.13691600 0.48440500 0.37916600 1 F F42 1 0.63691600 0.89476100 0.37916600 1 F F43 1 0.86308400 0.51559500 0.62083400 1 F F44 1 0.12192000 0.23994400 0.73928700 1 F F45 1 0.37808000 0.50065700 0.26071300 1 F F46 1 0.87808000 0.76005600 0.26071300 1 F F47 1 0.62192000 0.49934300 0.73928700 1 " 1192651,mp-1192651,False,0.0,-2.150284504333333,1998,"# generated using pymatgen data_BaFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71616243 _cell_length_b 5.71616243 _cell_length_c 14.06010800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000497 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFeO3 _chemical_formula_sum 'Ba6 Fe6 O18' _cell_volume 397.85826906 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.25000000 1 Ba Ba1 1 0.00000000 0.00000000 0.75000000 1 Ba Ba2 1 0.33333300 0.66666700 0.41071800 1 Ba Ba3 1 0.66666700 0.33333300 0.58928200 1 Ba Ba4 1 0.66666700 0.33333300 0.91071800 1 Ba Ba5 1 0.33333300 0.66666700 0.08928200 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Fe Fe7 1 0.00000000 0.00000000 0.00000000 1 Fe Fe8 1 0.33333300 0.66666700 0.65246900 1 Fe Fe9 1 0.66666700 0.33333300 0.34753100 1 Fe Fe10 1 0.66666700 0.33333300 0.15246900 1 Fe Fe11 1 0.33333300 0.66666700 0.84753100 1 O O12 1 0.51580900 0.48419100 0.25000000 1 O O13 1 0.51580900 0.03161800 0.25000000 1 O O14 1 0.96838200 0.48419100 0.25000000 1 O O15 1 0.48419100 0.51580900 0.75000000 1 O O16 1 0.48419100 0.96838200 0.75000000 1 O O17 1 0.03161800 0.51580900 0.75000000 1 O O18 1 0.83758100 0.16241900 0.42025000 1 O O19 1 0.83758100 0.67516100 0.42025000 1 O O20 1 0.32483900 0.16241900 0.42025000 1 O O21 1 0.16241900 0.83758100 0.57975000 1 O O22 1 0.16241900 0.32483900 0.57975000 1 O O23 1 0.67516100 0.83758100 0.57975000 1 O O24 1 0.16241900 0.83758100 0.92025000 1 O O25 1 0.16241900 0.32483900 0.92025000 1 O O26 1 0.67516100 0.83758100 0.92025000 1 O O27 1 0.83758100 0.16241900 0.07975000 1 O O28 1 0.83758100 0.67516100 0.07975000 1 O O29 1 0.32483900 0.16241900 0.07975000 1 " 707540,mp-707540,False,0.0,-2.688173396474359,1998,"# generated using pymatgen data_ZrP2(HO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.79414535 _cell_length_b 9.79414535 _cell_length_c 9.79414535 _cell_angle_alpha 108.07205056 _cell_angle_beta 108.07205056 _cell_angle_gamma 112.30733218 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrP2(HO4)2 _chemical_formula_sum 'Zr4 P8 H8 O32' _cell_volume 721.89596314 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75500300 0.25500300 0.50000000 1 Zr Zr1 1 0.25500300 0.75500300 0.50000000 1 Zr Zr2 1 0.50500300 0.50500300 0.00000000 1 Zr Zr3 1 0.00500300 0.00500300 0.00000000 1 P P4 1 0.46503600 0.80710200 0.26711800 1 P P5 1 0.96503600 0.69791700 0.65793300 1 P P6 1 0.44791700 0.21503600 0.15793300 1 P P7 1 0.55710200 0.71503600 0.76711800 1 P P8 1 0.53998400 0.19791700 0.73288200 1 P P9 1 0.03998400 0.30710200 0.34206700 1 P P10 1 0.05710200 0.28998400 0.84206700 1 P P11 1 0.94791700 0.78998400 0.23288200 1 H H12 1 0.21838000 0.68000900 0.05209100 1 H H13 1 0.71838000 0.66628900 0.53837100 1 H H14 1 0.41628900 0.96838000 0.03837100 1 H H15 1 0.43000900 0.46838000 0.55209100 1 H H16 1 0.62791800 0.16628900 0.94790900 1 H H17 1 0.12791800 0.18000900 0.46162900 1 H H18 1 0.93000900 0.37791800 0.96162900 1 H H19 1 0.91628900 0.87791800 0.44790900 1 O O20 1 0.32223500 0.79267600 0.11697400 1 O O21 1 0.82223500 0.70526100 0.52955800 1 O O22 1 0.45526100 0.07223500 0.02955800 1 O O23 1 0.54267600 0.57223500 0.61697400 1 O O24 1 0.67570200 0.20526100 0.88302600 1 O O25 1 0.17570200 0.29267600 0.47044200 1 O O26 1 0.04267600 0.42570200 0.97044200 1 O O27 1 0.95526100 0.92570200 0.38302600 1 O O28 1 0.60680500 0.99162300 0.35749200 1 O O29 1 0.10680500 0.74931400 0.61518200 1 O O30 1 0.49931400 0.35680500 0.11518200 1 O O31 1 0.74162300 0.85680500 0.85749200 1 O O32 1 0.63413200 0.24931400 0.64250800 1 O O33 1 0.13413200 0.49162300 0.38481800 1 O O34 1 0.24162300 0.38413200 0.88481800 1 O O35 1 0.99931400 0.88413200 0.14250800 1 O O36 1 0.57318000 0.27001800 0.33249600 1 O O37 1 0.07318000 0.74068400 0.30316200 1 O O38 1 0.49068400 0.32318000 0.80316200 1 O O39 1 0.02001800 0.82318000 0.83249600 1 O O40 1 0.93752200 0.24068400 0.66750400 1 O O41 1 0.43752200 0.77001800 0.69683800 1 O O42 1 0.52001800 0.68752200 0.19683800 1 O O43 1 0.99068400 0.18752200 0.16750400 1 O O44 1 0.89389900 0.51880100 0.63419700 1 O O45 1 0.39389900 0.75970200 0.37509800 1 O O46 1 0.50970200 0.64389900 0.87509800 1 O O47 1 0.26880100 0.14389900 0.13419700 1 O O48 1 0.88460400 0.25970200 0.36580300 1 O O49 1 0.38460400 0.01880100 0.62490200 1 O O50 1 0.76880100 0.63460400 0.12490200 1 O O51 1 0.00970200 0.13460400 0.86580300 1 " 573579,mp-573579,False,0.05397600206896558,0.05397600206896558,1998,"# generated using pymatgen data_Cs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.13229257 _cell_length_b 10.13229257 _cell_length_c 10.44175000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.00077133 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs _chemical_formula_sum Cs8 _cell_volume 946.49985634 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.67582700 0.67582700 0.17641100 1 Cs Cs1 1 0.78338500 0.21661500 0.00000000 1 Cs Cs2 1 0.28338500 0.71661500 0.50000000 1 Cs Cs3 1 0.32417300 0.32417300 0.82358900 1 Cs Cs4 1 0.82417300 0.82417300 0.67641100 1 Cs Cs5 1 0.21661500 0.78338500 0.00000000 1 Cs Cs6 1 0.17582700 0.17582700 0.32358900 1 Cs Cs7 1 0.71661500 0.28338500 0.50000000 1 " 554960,mp-554960,False,0.0,-2.354259801814815,1998,"# generated using pymatgen data_KMoPClO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55381400 _cell_length_b 6.55381400 _cell_length_c 7.43011900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMoPClO5 _chemical_formula_sum 'K2 Mo2 P2 Cl2 O10' _cell_volume 319.14202249 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.50000000 1 K K1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.50000000 0.00000000 0.09527300 1 Mo Mo3 1 0.00000000 0.50000000 0.90472700 1 P P4 1 0.50000000 0.50000000 0.00000000 1 P P5 1 0.00000000 0.00000000 0.00000000 1 Cl Cl6 1 0.00000000 0.50000000 0.55495500 1 Cl Cl7 1 0.50000000 0.00000000 0.44504500 1 O O8 1 0.50000000 0.31372700 0.12844300 1 O O9 1 0.00000000 0.81372700 0.87155700 1 O O10 1 0.68627300 0.50000000 0.87155700 1 O O11 1 0.00000000 0.50000000 0.13377000 1 O O12 1 0.81372700 0.00000000 0.12844300 1 O O13 1 0.18627300 0.00000000 0.12844300 1 O O14 1 0.00000000 0.18627300 0.87155700 1 O O15 1 0.31372700 0.50000000 0.87155700 1 O O16 1 0.50000000 0.00000000 0.86623000 1 O O17 1 0.50000000 0.68627300 0.12844300 1 " 707218,mp-707218,False,0.0,-2.7607703680555553,1998,"# generated using pymatgen data_Ba3AlHO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33996100 _cell_length_b 8.27268400 _cell_length_c 10.62661900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3AlHO4 _chemical_formula_sum 'Ba12 Al4 H4 O16' _cell_volume 645.26082304 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.39901700 0.02585100 0.83444900 1 Ba Ba1 1 0.10098300 0.47414900 0.33444900 1 Ba Ba2 1 0.60098300 0.52585100 0.16555100 1 Ba Ba3 1 0.89901700 0.97414900 0.66555100 1 Ba Ba4 1 0.60098300 0.97414900 0.16555100 1 Ba Ba5 1 0.89901700 0.52585100 0.66555100 1 Ba Ba6 1 0.39901700 0.47414900 0.83444900 1 Ba Ba7 1 0.10098300 0.02585100 0.33444900 1 Ba Ba8 1 0.90176100 0.25000000 0.96331600 1 Ba Ba9 1 0.59823900 0.25000000 0.46331600 1 Ba Ba10 1 0.09823900 0.75000000 0.03668400 1 Ba Ba11 1 0.40176100 0.75000000 0.53668400 1 Al Al12 1 0.18925700 0.25000000 0.60359600 1 Al Al13 1 0.31074300 0.25000000 0.10359600 1 Al Al14 1 0.81074300 0.75000000 0.39640400 1 Al Al15 1 0.68925700 0.75000000 0.89640400 1 H H16 1 0.66077200 0.25000000 0.73076200 1 H H17 1 0.83922800 0.25000000 0.23076200 1 H H18 1 0.33922800 0.75000000 0.26923800 1 H H19 1 0.16077200 0.75000000 0.76923800 1 O O20 1 0.30586500 0.06615300 0.57242600 1 O O21 1 0.19413500 0.43384700 0.07242600 1 O O22 1 0.69413500 0.56615300 0.42757400 1 O O23 1 0.80586500 0.93384700 0.92757400 1 O O24 1 0.69413500 0.93384700 0.42757400 1 O O25 1 0.80586500 0.56615300 0.92757400 1 O O26 1 0.30586500 0.43384700 0.57242600 1 O O27 1 0.19413500 0.06615300 0.07242600 1 O O28 1 0.98335400 0.25000000 0.51200100 1 O O29 1 0.51664600 0.25000000 0.01200100 1 O O30 1 0.01664600 0.75000000 0.48799900 1 O O31 1 0.48335400 0.75000000 0.98799900 1 O O32 1 0.12916100 0.25000000 0.76748700 1 O O33 1 0.37083900 0.25000000 0.26748700 1 O O34 1 0.87083900 0.75000000 0.23251300 1 O O35 1 0.62916100 0.75000000 0.73251300 1 " 16852,mp-16852,False,0.0,-0.3279016842499999,1998,"# generated using pymatgen data_Ga7Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33061059 _cell_length_b 7.33061059 _cell_length_c 7.33061059 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga7Ni3 _chemical_formula_sum 'Ga14 Ni6' _cell_volume 303.24842911 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.75000000 0.25000000 0.50000000 1 Ga Ga1 1 0.50000000 0.25000000 0.75000000 1 Ga Ga2 1 0.50000000 0.75000000 0.25000000 1 Ga Ga3 1 0.25000000 0.50000000 0.75000000 1 Ga Ga4 1 0.75000000 0.50000000 0.25000000 1 Ga Ga5 1 0.25000000 0.75000000 0.50000000 1 Ga Ga6 1 0.32319400 0.32319400 0.32319400 1 Ga Ga7 1 0.00000000 0.00000000 0.32319400 1 Ga Ga8 1 0.32319400 0.00000000 0.00000000 1 Ga Ga9 1 0.00000000 0.32319400 0.00000000 1 Ga Ga10 1 0.67680600 0.00000000 0.00000000 1 Ga Ga11 1 0.00000000 0.67680600 0.00000000 1 Ga Ga12 1 0.00000000 0.00000000 0.67680600 1 Ga Ga13 1 0.67680600 0.67680600 0.67680600 1 Ni Ni14 1 0.34984900 0.34984900 0.00000000 1 Ni Ni15 1 0.00000000 0.34984900 0.34984900 1 Ni Ni16 1 0.00000000 0.65015100 0.65015100 1 Ni Ni17 1 0.65015100 0.00000000 0.65015100 1 Ni Ni18 1 0.34984900 0.00000000 0.34984900 1 Ni Ni19 1 0.65015100 0.65015100 0.00000000 1 " 705147,mp-705147,False,0.17309975710317538,-0.40294099383928533,1998,"# generated using pymatgen data_Fe2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18307900 _cell_length_b 7.34413500 _cell_length_c 12.55808600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2GeSe4 _chemical_formula_sum 'Fe8 Ge4 Se16' _cell_volume 570.25473463 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.49796100 0.75000000 0.72718800 1 Fe Fe1 1 0.50203900 0.25000000 0.27281200 1 Fe Fe2 1 0.00000000 0.50000000 0.50000000 1 Fe Fe3 1 0.00203900 0.75000000 0.22718800 1 Fe Fe4 1 0.99796100 0.25000000 0.77281200 1 Fe Fe5 1 0.50000000 0.00000000 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Fe Fe7 1 0.50000000 0.50000000 0.00000000 1 Ge Ge8 1 0.92926900 0.25000000 0.08977100 1 Ge Ge9 1 0.57073100 0.25000000 0.58977100 1 Ge Ge10 1 0.42926900 0.75000000 0.41022900 1 Ge Ge11 1 0.07073100 0.75000000 0.91022900 1 Se Se12 1 0.77149200 0.50818100 0.66328400 1 Se Se13 1 0.72850800 0.99181900 0.16328400 1 Se Se14 1 0.77803400 0.25000000 0.42309100 1 Se Se15 1 0.22850800 0.00818100 0.33671600 1 Se Se16 1 0.22196600 0.75000000 0.57690900 1 Se Se17 1 0.72196600 0.25000000 0.92309100 1 Se Se18 1 0.66570800 0.75000000 0.91116600 1 Se Se19 1 0.83429200 0.75000000 0.41116600 1 Se Se20 1 0.16570800 0.25000000 0.58883400 1 Se Se21 1 0.33429200 0.25000000 0.08883400 1 Se Se22 1 0.72850800 0.50818100 0.16328400 1 Se Se23 1 0.27803400 0.75000000 0.07690900 1 Se Se24 1 0.27149200 0.49181900 0.83671600 1 Se Se25 1 0.77149200 0.99181900 0.66328400 1 Se Se26 1 0.22850800 0.49181900 0.33671600 1 Se Se27 1 0.27149200 0.00818100 0.83671600 1 " 707897,mp-707897,False,0.013074429302720958,-1.9091143883673474,1998,"# generated using pymatgen data_Ca4Al2H22CO20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83564949 _cell_length_b 8.52497827 _cell_length_c 9.97539497 _cell_angle_alpha 65.04511190 _cell_angle_beta 82.56174408 _cell_angle_gamma 81.08195973 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4Al2H22CO20 _chemical_formula_sum 'Ca4 Al2 H22 C1 O20' _cell_volume 443.35545557 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.52068100 0.11456500 0.80770800 1 Ca Ca1 1 0.48032100 0.88404400 0.19578600 1 Ca Ca2 1 0.01513600 0.62014000 0.31402200 1 Ca Ca3 1 0.97835100 0.37703700 0.69661800 1 Al Al4 1 0.00258800 0.99513900 0.00171000 1 Al Al5 1 0.49463500 0.50209400 0.50650700 1 H H6 1 0.17757700 0.25918300 0.98835800 1 H H7 1 0.83158000 0.72652900 0.02187700 1 H H8 1 0.32064100 0.77413100 0.97096100 1 H H9 1 0.69286800 0.21329900 0.04026400 1 H H10 1 0.34136300 0.23638100 0.51262600 1 H H11 1 0.65606100 0.76850300 0.49515200 1 H H12 1 0.81091600 0.29589600 0.45347400 1 H H13 1 0.16999200 0.72077800 0.53884500 1 H H14 1 0.98356000 0.00319000 0.25236700 1 H H15 1 0.02046000 0.00933000 0.73837900 1 H H16 1 0.51115600 0.50915200 0.24666800 1 H H17 1 0.47567400 0.48220100 0.77109300 1 H H18 1 0.69629600 0.78639200 0.73933300 1 H H19 1 0.44219900 0.86163900 0.68804900 1 H H20 1 0.28984000 0.21183300 0.27005700 1 H H21 1 0.55834200 0.14524600 0.31206600 1 H H22 1 0.05915600 0.63334100 0.81319000 1 H H23 1 0.86223100 0.52673600 0.92421500 1 H H24 1 0.48870000 0.50307000 0.99824400 1 H H25 1 0.22408500 0.49914200 0.04005200 1 H H26 1 0.98332800 0.99075700 0.52188000 1 H H27 1 0.24629200 0.99726500 0.47266800 1 C C28 1 0.88251600 0.32854600 0.19838200 1 O O29 1 0.15296000 0.20799600 0.92174900 1 O O30 1 0.85087000 0.78399800 0.08480500 1 O O31 1 0.30925000 0.88561400 0.97975300 1 O O32 1 0.69562300 0.10854000 0.02245200 1 O O33 1 0.34810300 0.28839900 0.58167200 1 O O34 1 0.64216200 0.71590500 0.42748800 1 O O35 1 0.80159000 0.39220800 0.48365300 1 O O36 1 0.18713800 0.60891200 0.53020100 1 O O37 1 0.07012400 0.93145400 0.20381400 1 O O38 1 0.93002300 0.06293600 0.80041400 1 O O39 1 0.42447300 0.57085900 0.30324300 1 O O40 1 0.56765100 0.43051800 0.70814500 1 O O41 1 0.59498400 0.89576200 0.68682000 1 O O42 1 0.40184900 0.10508000 0.31464500 1 O O43 1 0.90446000 0.60099500 0.81556600 1 O O44 1 0.33832000 0.55663400 0.95424800 1 O O45 1 0.13592500 0.93552900 0.55906600 1 O O46 1 0.75473900 0.40890800 0.08566300 1 O O47 1 0.07879700 0.38540000 0.19731200 1 O O48 1 0.81636200 0.19369200 0.31170000 1 " 16847,mp-16847,False,0.0,-0.39689223745593893,1998,"# generated using pymatgen data_K3Na2SnP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.60505973 _cell_length_b 10.60505973 _cell_length_c 15.15119100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.09635649 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Na2SnP3 _chemical_formula_sum 'K12 Na8 Sn4 P12' _cell_volume 1023.21077309 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10274800 0.43670600 0.67680900 1 K K1 1 0.74086600 0.74086600 0.68003200 1 K K2 1 0.24086600 0.24086600 0.81996800 1 K K3 1 0.75913400 0.75913400 0.18003200 1 K K4 1 0.93670600 0.60274800 0.82319100 1 K K5 1 0.56329400 0.89725200 0.32319100 1 K K6 1 0.39725200 0.06329400 0.17680900 1 K K7 1 0.06329400 0.39725200 0.17680900 1 K K8 1 0.89725200 0.56329400 0.32319100 1 K K9 1 0.43670600 0.10274800 0.67680900 1 K K10 1 0.60274800 0.93670700 0.82319100 1 K K11 1 0.25913400 0.25913400 0.31996800 1 Na Na12 1 0.91917500 0.08082500 0.00000000 1 Na Na13 1 0.58082500 0.41917500 0.50000000 1 Na Na14 1 0.08082500 0.91917500 0.00000000 1 Na Na15 1 0.41917500 0.58082500 0.50000000 1 Na Na16 1 0.75519300 0.24480700 0.00000000 1 Na Na17 1 0.74480700 0.25519300 0.50000000 1 Na Na18 1 0.24480700 0.75519300 0.00000000 1 Na Na19 1 0.25519300 0.74480700 0.50000000 1 Sn Sn20 1 0.08815000 0.91185000 0.50000000 1 Sn Sn21 1 0.41185000 0.58815000 0.00000000 1 Sn Sn22 1 0.91185000 0.08815000 0.50000000 1 Sn Sn23 1 0.58815000 0.41185000 0.00000000 1 P P24 1 0.87696600 0.56148800 0.10357600 1 P P25 1 0.43851200 0.12303400 0.89642400 1 P P26 1 0.62303400 0.93851200 0.60357600 1 P P27 1 0.93851200 0.62303400 0.60357600 1 P P28 1 0.12303400 0.43851200 0.89642400 1 P P29 1 0.56148800 0.87696600 0.10357600 1 P P30 1 0.37696600 0.06148800 0.39642400 1 P P31 1 0.20337600 0.20337600 0.59243900 1 P P32 1 0.70337600 0.70337600 0.90756100 1 P P33 1 0.29662400 0.29662400 0.09243900 1 P P34 1 0.06148800 0.37696600 0.39642400 1 P P35 1 0.79662400 0.79662400 0.40756100 1 " 15573,mp-15573,False,0.0,-1.4309498437500001,1998,"# generated using pymatgen data_Tl3AsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.13193192 _cell_length_b 9.13193192 _cell_length_c 5.36966500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999939 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3AsO4 _chemical_formula_sum 'Tl6 As2 O8' _cell_volume 387.79584908 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.71268700 0.08774600 0.99979600 1 Tl Tl1 1 0.91225400 0.62494100 0.99979600 1 Tl Tl2 1 0.62494100 0.71268700 0.49979600 1 Tl Tl3 1 0.28731300 0.91225400 0.49979600 1 Tl Tl4 1 0.08774600 0.37505900 0.49979600 1 Tl Tl5 1 0.37505900 0.28731300 0.99979600 1 As As6 1 0.33333300 0.66666700 0.98553200 1 As As7 1 0.66666700 0.33333300 0.48553200 1 O O8 1 0.60156000 0.12983300 0.58452300 1 O O9 1 0.47172800 0.60156000 0.08452300 1 O O10 1 0.12983300 0.52827200 0.08452300 1 O O11 1 0.87016700 0.47172800 0.58452300 1 O O12 1 0.33333300 0.66666700 0.65961100 1 O O13 1 0.39844000 0.87016700 0.08452300 1 O O14 1 0.66666700 0.33333300 0.15961100 1 O O15 1 0.52827200 0.39844000 0.58452300 1 " 29898,mp-29898,False,0.0,-0.411098320115741,1998,"# generated using pymatgen data_Tl2Au4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88507700 _cell_length_b 7.67382100 _cell_length_c 12.48051900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Au4S3 _chemical_formula_sum 'Tl4 Au8 S6' _cell_volume 467.85979260 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.74666400 0.77274800 0.50000000 1 Tl Tl1 1 0.74666400 0.22725200 0.50000000 1 Tl Tl2 1 0.25333600 0.72725200 0.00000000 1 Tl Tl3 1 0.25333600 0.27274800 0.00000000 1 Au Au4 1 0.00000000 0.25000000 0.75000000 1 Au Au5 1 0.00000000 0.75000000 0.75000000 1 Au Au6 1 0.00000000 0.75000000 0.25000000 1 Au Au7 1 0.55157800 0.00000000 0.15607300 1 Au Au8 1 0.44842200 0.50000000 0.34392700 1 Au Au9 1 0.55157800 0.00000000 0.84392700 1 Au Au10 1 0.00000000 0.25000000 0.25000000 1 Au Au11 1 0.44842200 0.50000000 0.65607300 1 S S12 1 0.18151600 0.50000000 0.50000000 1 S S13 1 0.75164500 0.50000000 0.19745200 1 S S14 1 0.75164500 0.50000000 0.80254800 1 S S15 1 0.24835500 0.00000000 0.69745200 1 S S16 1 0.81848400 0.00000000 0.00000000 1 S S17 1 0.24835500 0.00000000 0.30254800 1 " 5185,mp-5185,False,0.0,-3.3255125722857146,1998,"# generated using pymatgen data_K2BeF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78145000 _cell_length_b 7.40387800 _cell_length_c 10.06651200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2BeF4 _chemical_formula_sum 'K8 Be4 F16' _cell_volume 430.89856080 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.99089300 0.30660900 1 K K1 1 0.75000000 0.00910700 0.69339100 1 K K2 1 0.75000000 0.50910700 0.80660900 1 K K3 1 0.25000000 0.49089300 0.19339100 1 K K4 1 0.25000000 0.16017600 0.91214400 1 K K5 1 0.75000000 0.83982400 0.08785600 1 K K6 1 0.75000000 0.33982400 0.41214400 1 K K7 1 0.25000000 0.66017600 0.58785600 1 Be Be8 1 0.25000000 0.23145800 0.58081200 1 Be Be9 1 0.75000000 0.76854200 0.41918800 1 Be Be10 1 0.75000000 0.26854200 0.08081200 1 Be Be11 1 0.25000000 0.73145800 0.91918800 1 F F12 1 0.02937300 0.30344600 0.65443500 1 F F13 1 0.52937300 0.69655400 0.34556500 1 F F14 1 0.52937300 0.19655400 0.15443500 1 F F15 1 0.02937300 0.80344600 0.84556500 1 F F16 1 0.47062700 0.80344600 0.84556500 1 F F17 1 0.97062700 0.19655400 0.15443500 1 F F18 1 0.97062700 0.69655400 0.34556500 1 F F19 1 0.47062700 0.30344600 0.65443500 1 F F20 1 0.25000000 0.52146000 0.91955400 1 F F21 1 0.75000000 0.47854000 0.08044600 1 F F22 1 0.75000000 0.97854000 0.41955400 1 F F23 1 0.25000000 0.02146000 0.58044600 1 F F24 1 0.25000000 0.81090100 0.06490400 1 F F25 1 0.75000000 0.18909900 0.93509600 1 F F26 1 0.75000000 0.68909900 0.56490400 1 F F27 1 0.25000000 0.31090100 0.43509600 1 " 1202739,mp-1202739,False,0.6657973472919787,0.13767647187500004,1998,"# generated using pymatgen data_H6C2S(BrN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91784000 _cell_length_b 7.91784000 _cell_length_c 13.32923600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6C2S(BrN)2 _chemical_formula_sum 'H24 C8 S4 Br8 N8' _cell_volume 835.63899941 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.18860400 0.85046900 0.62826400 1 H H1 1 0.81139600 0.14953100 0.12826400 1 H H2 1 0.35046900 0.31139600 0.37826400 1 H H3 1 0.64953100 0.68860400 0.87826400 1 H H4 1 0.14953100 0.81139600 0.87173600 1 H H5 1 0.85046900 0.18860400 0.37173600 1 H H6 1 0.31139600 0.35046900 0.62173600 1 H H7 1 0.68860400 0.64953100 0.12173600 1 H H8 1 0.96758100 0.84657900 0.59513000 1 H H9 1 0.03241900 0.15342100 0.09513000 1 H H10 1 0.34657900 0.53241900 0.34513000 1 H H11 1 0.65342100 0.46758100 0.84513000 1 H H12 1 0.15342100 0.03241900 0.90487000 1 H H13 1 0.84657900 0.96758100 0.40487000 1 H H14 1 0.53241900 0.34657900 0.65487000 1 H H15 1 0.46758100 0.65342100 0.15487000 1 H H16 1 0.04793800 0.69965400 0.68634900 1 H H17 1 0.95206200 0.30034600 0.18634900 1 H H18 1 0.19965400 0.45206200 0.43634900 1 H H19 1 0.80034600 0.54793800 0.93634900 1 H H20 1 0.30034600 0.95206200 0.81365100 1 H H21 1 0.69965400 0.04793800 0.31365100 1 H H22 1 0.45206200 0.19965400 0.56365100 1 H H23 1 0.54793800 0.80034600 0.06365100 1 C C24 1 0.06021200 0.82664800 0.65493800 1 C C25 1 0.93978800 0.17335200 0.15493800 1 C C26 1 0.32664800 0.43978800 0.40493800 1 C C27 1 0.67335200 0.56021200 0.90493800 1 C C28 1 0.17335200 0.93978800 0.84506200 1 C C29 1 0.82664800 0.06021200 0.34506200 1 C C30 1 0.43978800 0.32664800 0.59506200 1 C C31 1 0.56021200 0.67335200 0.09506200 1 S S32 1 0.01763600 0.98236400 0.75000000 1 S S33 1 0.98236400 0.01763600 0.25000000 1 S S34 1 0.48236400 0.48236400 0.50000000 1 S S35 1 0.51763600 0.51763600 0.00000000 1 Br Br36 1 0.92462100 0.26545000 0.62560100 1 Br Br37 1 0.07537900 0.73455000 0.12560100 1 Br Br38 1 0.76545000 0.57537900 0.37560100 1 Br Br39 1 0.23455000 0.42462100 0.87560100 1 Br Br40 1 0.73455000 0.07537900 0.87439900 1 Br Br41 1 0.26545000 0.92462100 0.37439900 1 Br Br42 1 0.57537900 0.76545000 0.62439900 1 Br Br43 1 0.42462100 0.23455000 0.12439900 1 N N44 1 0.07351700 0.16851900 0.72412400 1 N N45 1 0.92648300 0.83148100 0.22412400 1 N N46 1 0.66851900 0.42648300 0.47412400 1 N N47 1 0.33148100 0.57351700 0.97412400 1 N N48 1 0.83148100 0.92648300 0.77587600 1 N N49 1 0.16851900 0.07351700 0.27587600 1 N N50 1 0.42648300 0.66851900 0.52587600 1 N N51 1 0.57351700 0.33148100 0.02587600 1 " 620652,mp-620652,False,0.0,-0.8830379496264368,1998,"# generated using pymatgen data_NaSr2AlP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.13861757 _cell_length_b 8.13861757 _cell_length_c 11.57185662 _cell_angle_alpha 76.12206123 _cell_angle_beta 76.12206123 _cell_angle_gamma 67.91942906 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSr2AlP3 _chemical_formula_sum 'Na4 Sr8 Al4 P12' _cell_volume 679.92282166 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.30103600 0.69896400 0.00000000 1 Na Na1 1 0.35728000 0.35728000 0.23115600 1 Na Na2 1 0.64272000 0.64272000 0.76884400 1 Na Na3 1 0.69896400 0.30103600 0.00000000 1 Sr Sr4 1 0.74876000 0.19240500 0.68584900 1 Sr Sr5 1 0.25124000 0.80759500 0.31415100 1 Sr Sr6 1 0.19240500 0.74876000 0.68584900 1 Sr Sr7 1 0.50000000 0.00000000 0.50000000 1 Sr Sr8 1 0.80759500 0.25124000 0.31415100 1 Sr Sr9 1 0.00000000 0.50000000 0.00000000 1 Sr Sr10 1 0.50000000 0.00000000 0.00000000 1 Sr Sr11 1 0.00000000 0.50000000 0.50000000 1 Al Al12 1 0.69751500 0.69751500 0.26744400 1 Al Al13 1 0.09014100 0.09014100 0.88219000 1 Al Al14 1 0.90985900 0.90985900 0.11781000 1 Al Al15 1 0.30248500 0.30248500 0.73255600 1 P P16 1 0.02104400 0.61272200 0.22853400 1 P P17 1 0.59070000 0.59070000 0.13662000 1 P P18 1 0.97895600 0.38727800 0.77146600 1 P P19 1 0.08717500 0.08717500 0.48649200 1 P P20 1 0.58643500 0.58643500 0.48789300 1 P P21 1 0.90983000 0.90983000 0.90585100 1 P P22 1 0.09017000 0.09017000 0.09414900 1 P P23 1 0.40930000 0.40930000 0.86338000 1 P P24 1 0.61272200 0.02104400 0.22853400 1 P P25 1 0.91282500 0.91282500 0.51350800 1 P P26 1 0.38727800 0.97895600 0.77146600 1 P P27 1 0.41356500 0.41356500 0.51210700 1 " 505019,mp-505019,False,0.0,-0.42659971624999926,1998,"# generated using pymatgen data_USb2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38425900 _cell_length_b 4.38425900 _cell_length_c 9.17480400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural USb2Ru _chemical_formula_sum 'U2 Sb4 Ru2' _cell_volume 176.35557757 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50000000 0.00000000 0.27378900 1 U U1 1 0.00000000 0.50000000 0.72621100 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.00000000 1 Sb Sb4 1 0.50000000 0.00000000 0.67889100 1 Sb Sb5 1 0.00000000 0.50000000 0.32110900 1 Ru Ru6 1 0.00000000 0.00000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 " 704634,mp-704634,False,0.0,-2.5615168002631576,1998,"# generated using pymatgen data_Ba2Nd2Fe4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.88909052 _cell_length_b 8.88909052 _cell_length_c 3.96157900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 125.89138485 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Nd2Fe4O11 _chemical_formula_sum 'Ba2 Nd2 Fe4 O11' _cell_volume 253.59318961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.50000000 0.50000000 1 Ba Ba1 1 0.50000000 0.00000000 0.50000000 1 Nd Nd2 1 0.73193600 0.73193600 0.50000000 1 Nd Nd3 1 0.26806400 0.26806400 0.50000000 1 Fe Fe4 1 0.12553100 0.87446900 0.00000000 1 Fe Fe5 1 0.87446900 0.12553100 0.00000000 1 Fe Fe6 1 0.37721800 0.62278200 0.00000000 1 Fe Fe7 1 0.62278200 0.37721800 0.00000000 1 O O8 1 0.86412500 0.65564800 0.00000000 1 O O9 1 0.34435200 0.13587500 0.00000000 1 O O10 1 0.13587500 0.34435200 0.00000000 1 O O11 1 0.65564800 0.86412500 0.00000000 1 O O12 1 0.09133600 0.90866400 0.50000000 1 O O13 1 0.90866400 0.09133600 0.50000000 1 O O14 1 0.38151600 0.61848400 0.50000000 1 O O15 1 0.61848400 0.38151600 0.50000000 1 O O16 1 0.24758000 0.75242000 0.00000000 1 O O17 1 0.75242000 0.24758000 0.00000000 1 O O18 1 0.50000000 0.50000000 0.00000000 1 " 731362,mp-731362,False,0.7910869116666648,-0.6655449408333342,1998,"# generated using pymatgen data_WO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00154600 _cell_length_b 8.10859100 _cell_length_c 13.17192509 _cell_angle_alpha 68.45646646 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WO5 _chemical_formula_sum 'W4 O20' _cell_volume 397.53029977 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.43376300 0.83028000 0.31282600 1 W W1 1 0.93376300 0.16972000 0.18717400 1 W W2 1 0.56623700 0.16972000 0.68717400 1 W W3 1 0.06623700 0.83028000 0.81282600 1 O O4 1 0.25814300 0.57370600 0.35290500 1 O O5 1 0.75814300 0.42629400 0.14709500 1 O O6 1 0.74185700 0.42629400 0.64709500 1 O O7 1 0.24185700 0.57370600 0.85290500 1 O O8 1 0.59553000 0.56934700 0.35563600 1 O O9 1 0.09553000 0.43065300 0.14436400 1 O O10 1 0.40447000 0.43065300 0.64436400 1 O O11 1 0.90447000 0.56934700 0.85563600 1 O O12 1 0.44981100 0.81625100 0.44785200 1 O O13 1 0.94981100 0.18374900 0.05214800 1 O O14 1 0.55018900 0.18374900 0.55214800 1 O O15 1 0.05018900 0.81625100 0.94785200 1 O O16 1 0.93870500 0.90556800 0.28309900 1 O O17 1 0.43870500 0.09443200 0.21690100 1 O O18 1 0.06129500 0.09443200 0.71690100 1 O O19 1 0.56129500 0.90556800 0.78309900 1 O O20 1 0.46098800 0.77085500 0.17367900 1 O O21 1 0.96098800 0.22914500 0.32632100 1 O O22 1 0.53901200 0.22914500 0.82632100 1 O O23 1 0.03901200 0.77085500 0.67367900 1 " 1192894,mp-1192894,False,0.08921452125000062,-1.0605924565517237,1998,"# generated using pymatgen data_Cs2CoI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36564600 _cell_length_b 11.13107200 _cell_length_c 14.64496000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CoI4 _chemical_formula_sum 'Cs8 Co4 I16' _cell_volume 1363.71828872 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.52280400 0.33647000 1 Cs Cs1 1 0.25000000 0.02280400 0.16353000 1 Cs Cs2 1 0.75000000 0.47719600 0.66353000 1 Cs Cs3 1 0.75000000 0.97719600 0.83647000 1 Cs Cs4 1 0.25000000 0.86836600 0.60197800 1 Cs Cs5 1 0.25000000 0.36836600 0.89802200 1 Cs Cs6 1 0.75000000 0.13163400 0.39802200 1 Cs Cs7 1 0.75000000 0.63163400 0.10197800 1 Co Co8 1 0.25000000 0.26118100 0.57757100 1 Co Co9 1 0.25000000 0.76118100 0.92242900 1 Co Co10 1 0.75000000 0.73881900 0.42242900 1 Co Co11 1 0.75000000 0.23881900 0.07757100 1 I I12 1 0.25000000 0.49220000 0.60248900 1 I I13 1 0.25000000 0.99220000 0.89751100 1 I I14 1 0.75000000 0.50780000 0.39751100 1 I I15 1 0.75000000 0.00780000 0.10248900 1 I I16 1 0.25000000 0.18846700 0.40929900 1 I I17 1 0.25000000 0.68846700 0.09070100 1 I I18 1 0.75000000 0.81153300 0.59070100 1 I I19 1 0.75000000 0.31153300 0.90929900 1 I I20 1 0.50335700 0.17135700 0.65111100 1 I I21 1 0.99664300 0.67135700 0.84888900 1 I I22 1 0.00335700 0.82864300 0.34888900 1 I I23 1 0.49664300 0.32864300 0.15111100 1 I I24 1 0.49664300 0.82864300 0.34888900 1 I I25 1 0.00335700 0.32864300 0.15111100 1 I I26 1 0.99664300 0.17135700 0.65111100 1 I I27 1 0.50335700 0.67135700 0.84888900 1 " 731411,mp-731411,False,0.29450983201388903,-0.7668169125000001,1998,"# generated using pymatgen data_CdIO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88592700 _cell_length_b 7.54801900 _cell_length_c 10.38947200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdIO _chemical_formula_sum 'Cd8 I8 O8' _cell_volume 539.99392748 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.20658100 0.37202200 0.00812900 1 Cd Cd1 1 0.29341900 0.87202200 0.99187100 1 Cd Cd2 1 0.70658100 0.62797800 0.49187100 1 Cd Cd3 1 0.79341900 0.12797800 0.50812900 1 Cd Cd4 1 0.79341900 0.62797800 0.99187100 1 Cd Cd5 1 0.70658100 0.12797800 0.00812900 1 Cd Cd6 1 0.29341900 0.37202200 0.50812900 1 Cd Cd7 1 0.20658100 0.87202200 0.49187100 1 I I8 1 0.06233000 0.10663800 0.80817700 1 I I9 1 0.43767000 0.60663800 0.19182300 1 I I10 1 0.56233000 0.89336200 0.69182300 1 I I11 1 0.93767000 0.39336200 0.30817700 1 I I12 1 0.93767000 0.89336200 0.19182300 1 I I13 1 0.56233000 0.39336200 0.80817700 1 I I14 1 0.43767000 0.10663800 0.30817700 1 I I15 1 0.06233000 0.60663800 0.69182300 1 O O16 1 0.38829600 0.13976700 0.07832200 1 O O17 1 0.11170400 0.63976700 0.92167800 1 O O18 1 0.88829600 0.86023300 0.42167800 1 O O19 1 0.61170400 0.36023300 0.57832200 1 O O20 1 0.61170400 0.86023300 0.92167800 1 O O21 1 0.88829600 0.36023300 0.07832200 1 O O22 1 0.11170400 0.13976700 0.57832200 1 O O23 1 0.38829600 0.63976700 0.42167800 1 " 569161,mp-569161,False,0.005684363571432094,-1.5806560095714282,1998,"# generated using pymatgen data_K2La6OsI12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.64852100 _cell_length_b 10.06193200 _cell_length_c 10.09074869 _cell_angle_alpha 71.75812062 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2La6OsI12 _chemical_formula_sum 'K4 La12 Os2 I24' _cell_volume 1894.70222214 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.30758400 0.91184700 0.42666300 1 K K1 1 0.80758400 0.58815300 0.57333700 1 K K2 1 0.69241600 0.08815300 0.57333700 1 K K3 1 0.19241600 0.41184700 0.42666300 1 La La4 1 0.45578500 0.76325600 0.00749300 1 La La5 1 0.64467800 0.59779400 0.97744300 1 La La6 1 0.54421500 0.23674400 0.99250700 1 La La7 1 0.98674100 0.90671600 0.29251000 1 La La8 1 0.51325900 0.40671600 0.29251000 1 La La9 1 0.85532200 0.09779400 0.97744300 1 La La10 1 0.04421500 0.26325600 0.00749300 1 La La11 1 0.14467800 0.90220600 0.02255700 1 La La12 1 0.95578500 0.73674400 0.99250700 1 La La13 1 0.01325900 0.09328400 0.70749000 1 La La14 1 0.48674100 0.59328400 0.70749000 1 La La15 1 0.35532200 0.40220600 0.02255700 1 Os Os16 1 0.50000000 0.50000000 0.00000000 1 Os Os17 1 0.00000000 0.00000000 0.00000000 1 I I18 1 0.06603900 0.40563100 0.67707100 1 I I19 1 0.20555400 0.18656100 0.08083000 1 I I20 1 0.17761500 0.01978900 0.69154800 1 I I21 1 0.70555400 0.31343900 0.91917000 1 I I22 1 0.43396100 0.90563100 0.67707100 1 I I23 1 0.53148100 0.29961500 0.65212700 1 I I24 1 0.46851900 0.70038500 0.34787300 1 I I25 1 0.10353600 0.58380200 0.02515300 1 I I26 1 0.56603900 0.09436900 0.32292900 1 I I27 1 0.85527800 0.21997900 0.63630200 1 I I28 1 0.35527800 0.28002100 0.36369800 1 I I29 1 0.67761500 0.48021100 0.30845200 1 I I30 1 0.60353600 0.91619800 0.97484700 1 I I31 1 0.03148100 0.20038500 0.34787300 1 I I32 1 0.79444600 0.81343900 0.91917000 1 I I33 1 0.29444600 0.68656100 0.08083000 1 I I34 1 0.89646400 0.41619800 0.97484700 1 I I35 1 0.39646400 0.08380200 0.02515300 1 I I36 1 0.93396100 0.59436900 0.32292900 1 I I37 1 0.64472200 0.71997900 0.63630200 1 I I38 1 0.14472200 0.78002100 0.36369800 1 I I39 1 0.82238500 0.98021100 0.30845200 1 I I40 1 0.96851900 0.79961500 0.65212700 1 I I41 1 0.32238500 0.51978900 0.69154800 1 " 569112,mp-569112,False,0.0,-0.7987371259913791,1998,"# generated using pymatgen data_Li3CaMnN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04066395 _cell_length_b 7.04066395 _cell_length_c 7.04066408 _cell_angle_alpha 48.22715881 _cell_angle_beta 48.22715881 _cell_angle_gamma 48.22716423 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3CaMnN3 _chemical_formula_sum 'Li6 Ca2 Mn2 N6' _cell_volume 177.93119964 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.47872000 0.89467400 0.23997200 1 Li Li1 1 0.89467400 0.23997200 0.47872000 1 Li Li2 1 0.76002800 0.52128000 0.10532600 1 Li Li3 1 0.52128000 0.10532600 0.76002800 1 Li Li4 1 0.10532600 0.76002800 0.52128000 1 Li Li5 1 0.23997200 0.47872000 0.89467400 1 Ca Ca6 1 0.33740200 0.33740200 0.33740200 1 Ca Ca7 1 0.66259800 0.66259800 0.66259800 1 Mn Mn8 1 0.93496500 0.93496500 0.93496500 1 Mn Mn9 1 0.06503500 0.06503500 0.06503500 1 N N10 1 0.21597800 0.90824800 0.61682000 1 N N11 1 0.61682000 0.21597800 0.90824800 1 N N12 1 0.78402200 0.09175200 0.38318000 1 N N13 1 0.09175200 0.38318000 0.78402200 1 N N14 1 0.38318000 0.78402200 0.09175200 1 N N15 1 0.90824800 0.61682000 0.21597800 1 " 541593,mp-541593,False,0.019825679090905268,-3.2886068959090906,1998,"# generated using pymatgen data_ZrPb2F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51727100 _cell_length_b 9.89905500 _cell_length_c 11.83574500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPb2F8 _chemical_formula_sum 'Zr4 Pb8 F32' _cell_volume 646.41831580 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75000000 0.25182600 0.63048200 1 Zr Zr1 1 0.25000000 0.74817400 0.36951800 1 Zr Zr2 1 0.75000000 0.75182600 0.86951800 1 Zr Zr3 1 0.25000000 0.24817400 0.13048200 1 Pb Pb4 1 0.75000000 0.63984200 0.57640600 1 Pb Pb5 1 0.25000000 0.36015800 0.42359400 1 Pb Pb6 1 0.75000000 0.13984200 0.92359400 1 Pb Pb7 1 0.25000000 0.86015800 0.07640600 1 Pb Pb8 1 0.75000000 0.03491500 0.34749100 1 Pb Pb9 1 0.25000000 0.96508500 0.65250900 1 Pb Pb10 1 0.75000000 0.53491500 0.15250900 1 Pb Pb11 1 0.25000000 0.46508500 0.84749100 1 F F12 1 0.00843300 0.40324800 0.62557800 1 F F13 1 0.50843300 0.59675200 0.37442200 1 F F14 1 0.49156700 0.90324800 0.87442200 1 F F15 1 0.99156700 0.09675200 0.12557800 1 F F16 1 0.99156700 0.59675200 0.37442200 1 F F17 1 0.49156700 0.40324800 0.62557800 1 F F18 1 0.50843300 0.09675200 0.12557800 1 F F19 1 0.00843300 0.90324800 0.87442200 1 F F20 1 0.49716700 0.36894400 0.03249900 1 F F21 1 0.99716700 0.63105600 0.96750100 1 F F22 1 0.00283300 0.86894400 0.46750100 1 F F23 1 0.50283300 0.13105600 0.53249900 1 F F24 1 0.50283300 0.63105600 0.96750100 1 F F25 1 0.00283300 0.36894400 0.03249900 1 F F26 1 0.99716700 0.13105600 0.53249900 1 F F27 1 0.49716700 0.86894400 0.46750100 1 F F28 1 0.98700500 0.13801200 0.73969300 1 F F29 1 0.48700500 0.86198800 0.26030700 1 F F30 1 0.51299500 0.63801200 0.76030700 1 F F31 1 0.01299500 0.36198800 0.23969300 1 F F32 1 0.01299500 0.86198800 0.26030700 1 F F33 1 0.51299500 0.13801200 0.73969300 1 F F34 1 0.48700500 0.36198800 0.23969300 1 F F35 1 0.98700500 0.63801200 0.76030700 1 F F36 1 0.75000000 0.32601600 0.45817200 1 F F37 1 0.25000000 0.67398400 0.54182800 1 F F38 1 0.75000000 0.82601600 0.04182800 1 F F39 1 0.25000000 0.17398400 0.95817200 1 F F40 1 0.75000000 0.34402700 0.80354900 1 F F41 1 0.25000000 0.65597300 0.19645100 1 F F42 1 0.75000000 0.84402700 0.69645100 1 F F43 1 0.25000000 0.15597300 0.30354900 1 " 644763,mp-644763,False,0.5535349169444421,-0.42950556194444467,1998,"# generated using pymatgen data_Zr4Fe2H2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97013035 _cell_length_b 8.97013035 _cell_length_c 8.97013035 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Fe2H2O _chemical_formula_sum 'Zr16 Fe8 H8 O4' _cell_volume 510.36544789 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.68952700 0.68952700 0.31047300 1 Zr Zr1 1 0.31047300 0.31047300 0.68952700 1 Zr Zr2 1 0.68952700 0.31047300 0.68952700 1 Zr Zr3 1 0.31047300 0.68952700 0.31047300 1 Zr Zr4 1 0.31047300 0.68952700 0.68952700 1 Zr Zr5 1 0.68952700 0.31047300 0.31047300 1 Zr Zr6 1 0.56047300 0.56047300 0.93952700 1 Zr Zr7 1 0.93952700 0.93952700 0.56047300 1 Zr Zr8 1 0.56047300 0.93952700 0.56047300 1 Zr Zr9 1 0.93952700 0.56047300 0.93952700 1 Zr Zr10 1 0.93952700 0.56047300 0.56047300 1 Zr Zr11 1 0.56047300 0.93952700 0.93952700 1 Zr Zr12 1 0.62500000 0.12500000 0.12500000 1 Zr Zr13 1 0.12500000 0.62500000 0.12500000 1 Zr Zr14 1 0.12500000 0.12500000 0.62500000 1 Zr Zr15 1 0.12500000 0.12500000 0.12500000 1 Fe Fe16 1 0.00925400 0.33024900 0.33024900 1 Fe Fe17 1 0.33024900 0.00925400 0.33024900 1 Fe Fe18 1 0.33024900 0.33024900 0.00925400 1 Fe Fe19 1 0.33024900 0.33024900 0.33024900 1 Fe Fe20 1 0.24074600 0.91975100 0.91975100 1 Fe Fe21 1 0.91975100 0.24074600 0.91975100 1 Fe Fe22 1 0.91975100 0.91975100 0.24074600 1 Fe Fe23 1 0.91975100 0.91975100 0.91975100 1 H H24 1 0.74610700 0.41796400 0.41796400 1 H H25 1 0.41796400 0.74610700 0.41796400 1 H H26 1 0.41796400 0.41796400 0.74610700 1 H H27 1 0.41796400 0.41796400 0.41796400 1 H H28 1 0.50389300 0.83203600 0.83203600 1 H H29 1 0.83203600 0.50389300 0.83203600 1 H H30 1 0.83203600 0.83203600 0.50389300 1 H H31 1 0.83203600 0.83203600 0.83203600 1 O O32 1 0.12500000 0.62500000 0.62500000 1 O O33 1 0.62500000 0.12500000 0.62500000 1 O O34 1 0.62500000 0.62500000 0.12500000 1 O O35 1 0.62500000 0.62500000 0.62500000 1 " 17093,mp-17093,False,0.0,-1.0115773712499998,1998,"# generated using pymatgen data_ErSiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31588700 _cell_length_b 7.44681300 _cell_length_c 13.85322200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSiPd _chemical_formula_sum 'Er8 Si8 Pd8' _cell_volume 445.23706114 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.30024600 0.00000000 1 Er Er1 1 0.50000000 0.69975400 0.50000000 1 Er Er2 1 0.00000000 0.29306800 0.50000000 1 Er Er3 1 0.50000000 0.70693200 0.00000000 1 Er Er4 1 0.00000000 0.20954900 0.24870600 1 Er Er5 1 0.50000000 0.79045100 0.25129400 1 Er Er6 1 0.00000000 0.20954900 0.75129400 1 Er Er7 1 0.50000000 0.79045100 0.74870600 1 Si Si8 1 0.00000000 0.90842600 0.59289400 1 Si Si9 1 0.50000000 0.09157400 0.90710600 1 Si Si10 1 0.00000000 0.90842600 0.40710600 1 Si Si11 1 0.50000000 0.09157400 0.09289400 1 Si Si12 1 0.00000000 0.59251900 0.14489600 1 Si Si13 1 0.50000000 0.40748100 0.35510400 1 Si Si14 1 0.00000000 0.59251900 0.85510400 1 Si Si15 1 0.50000000 0.40748100 0.64489600 1 Pd Pd16 1 0.50000000 0.07603200 0.60851500 1 Pd Pd17 1 0.00000000 0.92396800 0.89148500 1 Pd Pd18 1 0.50000000 0.07603200 0.39148500 1 Pd Pd19 1 0.00000000 0.92396800 0.10851500 1 Pd Pd20 1 0.50000000 0.41821100 0.15656600 1 Pd Pd21 1 0.00000000 0.58178900 0.34343400 1 Pd Pd22 1 0.50000000 0.41821100 0.84343400 1 Pd Pd23 1 0.00000000 0.58178900 0.65656600 1 " 14638,mp-14638,False,0.0,-3.0913798765833334,1998,"# generated using pymatgen data_Rb2LiGaF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.27361345 _cell_length_b 10.27361345 _cell_length_c 10.27361381 _cell_angle_alpha 33.76325633 _cell_angle_beta 33.76325633 _cell_angle_gamma 33.76325801 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2LiGaF6 _chemical_formula_sum 'Rb4 Li2 Ga2 F12' _cell_volume 298.42743386 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.71712400 0.71712400 0.71712400 1 Rb Rb1 1 0.28287600 0.28287600 0.28287600 1 Rb Rb2 1 0.87243800 0.87243800 0.87243800 1 Rb Rb3 1 0.12756200 0.12756200 0.12756200 1 Li Li4 1 0.40405800 0.40405800 0.40405800 1 Li Li5 1 0.59594200 0.59594200 0.59594200 1 Ga Ga6 1 0.50000000 0.50000000 0.50000000 1 Ga Ga7 1 0.00000000 0.00000000 0.00000000 1 F F8 1 0.19317400 0.72753500 0.19317400 1 F F9 1 0.80682600 0.27246500 0.80682600 1 F F10 1 0.19317400 0.19317400 0.72753500 1 F F11 1 0.72753500 0.19317400 0.19317400 1 F F12 1 0.80682600 0.80682600 0.27246500 1 F F13 1 0.27246500 0.80682600 0.80682600 1 F F14 1 0.16486600 0.60673500 0.60673500 1 F F15 1 0.60673500 0.60673500 0.16486600 1 F F16 1 0.60673500 0.16486600 0.60673500 1 F F17 1 0.39326500 0.83513400 0.39326500 1 F F18 1 0.83513400 0.39326500 0.39326500 1 F F19 1 0.39326500 0.39326500 0.83513400 1 " 541594,mp-541594,False,0.012473208848483353,-0.7760675075000004,1998,"# generated using pymatgen data_Sc8Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.69378295 _cell_length_b 14.69378295 _cell_length_c 22.50475294 _cell_angle_alpha 57.68056977 _cell_angle_beta 57.68056977 _cell_angle_gamma 15.07049315 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc8Te3 _chemical_formula_sum 'Sc32 Te12' _cell_volume 1063.89555100 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.40812500 0.40812500 0.41068900 1 Sc Sc1 1 0.59187500 0.59187500 0.58931100 1 Sc Sc2 1 0.27670500 0.27670500 0.60230300 1 Sc Sc3 1 0.72329500 0.72329500 0.39769700 1 Sc Sc4 1 0.30269600 0.30269600 0.75434900 1 Sc Sc5 1 0.69730400 0.69730400 0.24565100 1 Sc Sc6 1 0.42624100 0.42624100 0.56840000 1 Sc Sc7 1 0.57375900 0.57375900 0.43160000 1 Sc Sc8 1 0.43776200 0.43776200 0.05330700 1 Sc Sc9 1 0.56223800 0.56223800 0.94669300 1 Sc Sc10 1 0.00815400 0.00815400 0.08707200 1 Sc Sc11 1 0.99184600 0.99184600 0.91292800 1 Sc Sc12 1 0.93859600 0.93859600 0.28498200 1 Sc Sc13 1 0.06140400 0.06140400 0.71501800 1 Sc Sc14 1 0.79868400 0.79868400 0.47027100 1 Sc Sc15 1 0.20131600 0.20131600 0.52972900 1 Sc Sc16 1 0.71271400 0.71271400 0.86644400 1 Sc Sc17 1 0.28728600 0.28728600 0.13355600 1 Sc Sc18 1 0.67126200 0.67126200 0.65538300 1 Sc Sc19 1 0.32873800 0.32873800 0.34461700 1 Sc Sc20 1 0.63399600 0.63399600 0.06248300 1 Sc Sc21 1 0.36600400 0.36600400 0.93751700 1 Sc Sc22 1 0.46170300 0.46170300 0.71391300 1 Sc Sc23 1 0.53829700 0.53829700 0.28608700 1 Sc Sc24 1 0.83255500 0.83255500 0.84778100 1 Sc Sc25 1 0.16744500 0.16744500 0.15221900 1 Sc Sc26 1 0.15078300 0.15078300 0.80969100 1 Sc Sc27 1 0.84921700 0.84921700 0.19030900 1 Sc Sc28 1 0.23920500 0.23920500 0.95760600 1 Sc Sc29 1 0.76079500 0.76079500 0.04239400 1 Sc Sc30 1 0.98819400 0.98819400 0.43251300 1 Sc Sc31 1 0.01180600 0.01180600 0.56748700 1 Te Te32 1 0.74062900 0.74062900 0.72041900 1 Te Te33 1 0.25937100 0.25937100 0.27958100 1 Te Te34 1 0.89542500 0.89542500 0.68615100 1 Te Te35 1 0.10457500 0.10457500 0.31384900 1 Te Te36 1 0.05626600 0.05626600 0.17340600 1 Te Te37 1 0.94373400 0.94373400 0.82659400 1 Te Te38 1 0.42580700 0.42580700 0.19272800 1 Te Te39 1 0.57419300 0.57419300 0.80727200 1 Te Te40 1 0.86972800 0.86972800 0.03803800 1 Te Te41 1 0.13027200 0.13027200 0.96196200 1 Te Te42 1 0.86875700 0.86875700 0.53074400 1 Te Te43 1 0.13124300 0.13124300 0.46925600 1 " 757297,mp-757297,False,0.014153365937502826,-1.29052561623047,1998,"# generated using pymatgen data_CoH2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85843606 _cell_length_b 13.90919483 _cell_length_c 5.73249295 _cell_angle_alpha 100.71631967 _cell_angle_beta 89.98780149 _cell_angle_gamma 89.99502099 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH2SeO4 _chemical_formula_sum 'Co4 H8 Se4 O16' _cell_volume 380.62825285 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.31923200 0.73346500 0.49399100 1 Co Co1 1 0.68076900 0.26653500 0.50600800 1 Co Co2 1 0.81922400 0.76650300 0.00604000 1 Co Co3 1 0.18077600 0.23349700 0.99396000 1 H H4 1 0.26714000 0.86791600 0.15726700 1 H H5 1 0.76732200 0.63211300 0.34270800 1 H H6 1 0.23267900 0.36788600 0.65729000 1 H H7 1 0.73286000 0.13208400 0.84273400 1 H H8 1 0.81234000 0.11656800 0.09965700 1 H H9 1 0.31225100 0.38341200 0.40034800 1 H H10 1 0.68775000 0.61658800 0.59965100 1 H H11 1 0.18766200 0.88343100 0.90034200 1 Se Se12 1 0.76452200 0.39318800 0.06189800 1 Se Se13 1 0.73539600 0.89316300 0.56197700 1 Se Se14 1 0.26460300 0.10683800 0.43802500 1 Se Se15 1 0.23547800 0.60681200 0.93810200 1 O O16 1 0.11055700 0.88222500 0.05898400 1 O O17 1 0.61072200 0.61779000 0.44102200 1 O O18 1 0.38927900 0.38220800 0.55898100 1 O O19 1 0.88944300 0.11777400 0.94101500 1 O O20 1 0.08851500 0.67804200 0.19759300 1 O O21 1 0.58847200 0.82194600 0.30241500 1 O O22 1 0.41152700 0.17805500 0.69758800 1 O O23 1 0.91148500 0.32195800 0.80240700 1 O O24 1 0.42541400 0.36422500 0.05777900 1 O O25 1 0.07453500 0.86419300 0.55773900 1 O O26 1 0.92546200 0.13580800 0.44226000 1 O O27 1 0.57458700 0.63577500 0.94222100 1 O O28 1 0.91039600 0.32215800 0.25393600 1 O O29 1 0.41045500 0.17787100 0.24603200 1 O O30 1 0.58954400 0.82212900 0.75396800 1 O O31 1 0.08960500 0.67784200 0.74606300 1 " 541595,mp-541595,False,0.07028359059523659,-0.1319932625000015,1998,"# generated using pymatgen data_Co3W3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81373499 _cell_length_b 7.81373499 _cell_length_c 7.81373499 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3W3N _chemical_formula_sum 'Co12 W12 N4' _cell_volume 337.33471424 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.33159700 0.00521000 0.33159700 1 Co Co1 1 0.91840300 0.91840300 0.24479000 1 Co Co2 1 0.24479000 0.91840300 0.91840300 1 Co Co3 1 0.91840300 0.91840300 0.91840300 1 Co Co4 1 0.00521000 0.33159700 0.33159700 1 Co Co5 1 0.33159700 0.33159700 0.33159700 1 Co Co6 1 0.33159700 0.33159700 0.00521000 1 Co Co7 1 0.91840300 0.24479000 0.91840300 1 Co Co8 1 0.12500000 0.62500000 0.12500000 1 Co Co9 1 0.12500000 0.12500000 0.62500000 1 Co Co10 1 0.62500000 0.12500000 0.12500000 1 Co Co11 1 0.12500000 0.12500000 0.12500000 1 W W12 1 0.95423800 0.95423800 0.54576200 1 W W13 1 0.70423800 0.29576200 0.29576200 1 W W14 1 0.29576200 0.70423800 0.70423800 1 W W15 1 0.70423800 0.70423800 0.29576200 1 W W16 1 0.70423800 0.29576200 0.70423800 1 W W17 1 0.29576200 0.70423800 0.29576200 1 W W18 1 0.54576200 0.95423800 0.54576200 1 W W19 1 0.54576200 0.95423800 0.95423800 1 W W20 1 0.95423800 0.54576200 0.54576200 1 W W21 1 0.95423800 0.54576200 0.95423800 1 W W22 1 0.29576200 0.29576200 0.70423800 1 W W23 1 0.54576200 0.54576200 0.95423800 1 N N24 1 0.62500000 0.12500000 0.62500000 1 N N25 1 0.62500000 0.62500000 0.12500000 1 N N26 1 0.12500000 0.62500000 0.62500000 1 N N27 1 0.62500000 0.62500000 0.62500000 1 " 757826,mp-757826,False,0.08840654933333081,-1.4149393884482755,1998,"# generated using pymatgen data_CsCa(NO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60668832 _cell_length_b 5.60668832 _cell_length_c 5.60668872 _cell_angle_alpha 89.74481556 _cell_angle_beta 89.74481556 _cell_angle_gamma 89.74481891 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCa(NO2)3 _chemical_formula_sum 'Cs1 Ca1 N3 O6' _cell_volume 176.24077301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.99984300 0.99984300 0.99984300 1 Ca Ca1 1 0.46756800 0.46756800 0.46756800 1 N N2 1 0.93068200 0.51698800 0.48973400 1 N N3 1 0.51698800 0.48973400 0.93068200 1 N N4 1 0.48973400 0.93068200 0.51698800 1 O O5 1 0.67804700 0.05524100 0.51947700 1 O O6 1 0.51947700 0.67804700 0.05524100 1 O O7 1 0.50826400 0.29580100 0.04991700 1 O O8 1 0.29580100 0.04991700 0.50826400 1 O O9 1 0.05524100 0.51947700 0.67804700 1 O O10 1 0.04991700 0.50826400 0.29580100 1 " 1193394,mp-1193394,False,0.0,-0.9137875620073898,1998,"# generated using pymatgen data_NaEu2AlP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03650772 _cell_length_b 8.03650772 _cell_length_c 11.45077055 _cell_angle_alpha 74.36233700 _cell_angle_beta 74.36233700 _cell_angle_gamma 67.26485156 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaEu2AlP3 _chemical_formula_sum 'Na4 Eu8 Al4 P12' _cell_volume 645.35633095 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.69678500 0.30321500 0.50000000 1 Na Na1 1 0.30321500 0.69678500 0.50000000 1 Na Na2 1 0.52286000 0.52286000 0.73966600 1 Na Na3 1 0.47714000 0.47714000 0.26033400 1 Eu Eu4 1 0.04280100 0.58224100 0.81924600 1 Eu Eu5 1 0.58224100 0.04280100 0.81924600 1 Eu Eu6 1 0.95719900 0.41775900 0.18075400 1 Eu Eu7 1 0.41775900 0.95719900 0.18075400 1 Eu Eu8 1 0.75587300 0.24412700 0.00000000 1 Eu Eu9 1 0.24412700 0.75587300 0.00000000 1 Eu Eu10 1 0.00000000 0.50000000 0.50000000 1 Eu Eu11 1 0.50000000 0.00000000 0.50000000 1 Al Al12 1 0.03036600 0.03036600 0.61637500 1 Al Al13 1 0.96963400 0.96963400 0.38362500 1 Al Al14 1 0.16499600 0.16499600 0.76575400 1 Al Al15 1 0.83500400 0.83500400 0.23424600 1 P P16 1 0.85767300 0.27246100 0.72854400 1 P P17 1 0.27246100 0.85767300 0.72854400 1 P P18 1 0.14232700 0.72753900 0.27145600 1 P P19 1 0.72753900 0.14232700 0.27145600 1 P P20 1 0.14265400 0.14265400 0.39906700 1 P P21 1 0.85734600 0.85734600 0.60093300 1 P P22 1 0.17332500 0.17332500 0.97743800 1 P P23 1 0.82667500 0.82667500 0.02256200 1 P P24 1 0.33853600 0.33853600 0.62977500 1 P P25 1 0.66146400 0.66146400 0.37022500 1 P P26 1 0.34109300 0.34109300 0.99436900 1 P P27 1 0.65890700 0.65890700 0.00563100 1 " 14637,mp-14637,False,0.0,-1.198414346487966,1998,"# generated using pymatgen data_Cs2NbAgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.98631258 _cell_length_b 13.34295381 _cell_length_c 8.10174739 _cell_angle_alpha 84.93618496 _cell_angle_beta 62.48224300 _cell_angle_gamma 32.58157204 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NbAgSe4 _chemical_formula_sum 'Cs4 Nb2 Ag2 Se8' _cell_volume 600.61982266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.92932800 0.92932800 0.57067200 1 Cs Cs1 1 0.57067200 0.57067200 0.92932800 1 Cs Cs2 1 0.67932800 0.67932800 0.32067200 1 Cs Cs3 1 0.32067200 0.32067200 0.67932800 1 Nb Nb4 1 0.75000000 0.75000000 0.75000000 1 Nb Nb5 1 0.50000000 0.50000000 0.50000000 1 Ag Ag6 1 0.00000000 0.00000000 0.00000000 1 Ag Ag7 1 0.25000000 0.25000000 0.25000000 1 Se Se8 1 0.56783600 0.32206400 0.23917300 1 Se Se9 1 0.87092700 0.23917300 0.32206400 1 Se Se10 1 0.23917300 0.87092700 0.56783600 1 Se Se11 1 0.32206400 0.56783600 0.87092700 1 Se Se12 1 0.92793600 0.68216400 0.37907300 1 Se Se13 1 0.37907300 0.01082700 0.92793600 1 Se Se14 1 0.01082700 0.37907300 0.68216400 1 Se Se15 1 0.68216400 0.92793600 0.01082700 1 " 555152,mp-555152,False,0.0,-2.358124190092593,1998,"# generated using pymatgen data_RbMoPClO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57377400 _cell_length_b 6.57377400 _cell_length_c 7.63772600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMoPClO5 _chemical_formula_sum 'Rb2 Mo2 P2 Cl2 O10' _cell_volume 330.06054538 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.50000000 1 Rb Rb1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.50000000 0.00000000 0.09075200 1 Mo Mo3 1 0.00000000 0.50000000 0.90924800 1 P P4 1 0.50000000 0.50000000 0.00000000 1 P P5 1 0.00000000 0.00000000 0.00000000 1 Cl Cl6 1 0.00000000 0.50000000 0.56739200 1 Cl Cl7 1 0.50000000 0.00000000 0.43260800 1 O O8 1 0.18687700 0.00000000 0.12380600 1 O O9 1 0.50000000 0.31312300 0.12380600 1 O O10 1 0.50000000 0.00000000 0.86784600 1 O O11 1 0.81312300 0.00000000 0.12380600 1 O O12 1 0.31312300 0.50000000 0.87619400 1 O O13 1 0.68687700 0.50000000 0.87619400 1 O O14 1 0.00000000 0.18687700 0.87619400 1 O O15 1 0.50000000 0.68687700 0.12380600 1 O O16 1 0.00000000 0.50000000 0.13215400 1 O O17 1 0.00000000 0.81312300 0.87619400 1 " 1199839,mp-1199839,False,0.06481668047618783,-2.1965216033333337,1998,"# generated using pymatgen data_P3Pb5O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.89700770 _cell_length_b 9.89700770 _cell_length_c 7.32663400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999798 _symmetry_Int_Tables_number 1 _chemical_formula_structural P3Pb5O13 _chemical_formula_sum 'P6 Pb10 O26' _cell_volume 621.50260548 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.40419900 0.38492200 0.75000000 1 P P1 1 0.61507800 0.01927700 0.75000000 1 P P2 1 0.98072300 0.59580100 0.75000000 1 P P3 1 0.59580100 0.61507800 0.25000000 1 P P4 1 0.38492200 0.98072300 0.25000000 1 P P5 1 0.01927700 0.40419900 0.25000000 1 Pb Pb6 1 0.33333300 0.66666700 0.99889100 1 Pb Pb7 1 0.66666700 0.33333300 0.49889100 1 Pb Pb8 1 0.66666700 0.33333300 0.00110900 1 Pb Pb9 1 0.33333300 0.66666700 0.50110900 1 Pb Pb10 1 0.23167500 0.01501800 0.75000000 1 Pb Pb11 1 0.98498200 0.21665700 0.75000000 1 Pb Pb12 1 0.78334300 0.76832500 0.75000000 1 Pb Pb13 1 0.76832500 0.98498200 0.25000000 1 Pb Pb14 1 0.01501800 0.78334300 0.25000000 1 Pb Pb15 1 0.21665700 0.23167500 0.25000000 1 O O16 1 0.32635400 0.48732800 0.75000000 1 O O17 1 0.51267200 0.83902600 0.75000000 1 O O18 1 0.16097400 0.67364600 0.75000000 1 O O19 1 0.67364600 0.51267200 0.25000000 1 O O20 1 0.48732800 0.16097400 0.25000000 1 O O21 1 0.83902600 0.32635400 0.25000000 1 O O22 1 0.58598300 0.48764300 0.75000000 1 O O23 1 0.51235700 0.09834000 0.75000000 1 O O24 1 0.90166000 0.41401700 0.75000000 1 O O25 1 0.41401700 0.51235700 0.25000000 1 O O26 1 0.48764300 0.90166000 0.25000000 1 O O27 1 0.09834000 0.58598300 0.25000000 1 O O28 1 0.35315700 0.27558700 0.57982600 1 O O29 1 0.72441300 0.07757000 0.57982600 1 O O30 1 0.92243000 0.64684300 0.57982600 1 O O31 1 0.64684300 0.72441300 0.07982600 1 O O32 1 0.27558700 0.92243000 0.07982600 1 O O33 1 0.07757000 0.35315700 0.07982600 1 O O34 1 0.64684300 0.72441300 0.42017400 1 O O35 1 0.27558700 0.92243000 0.42017400 1 O O36 1 0.07757000 0.35315700 0.42017400 1 O O37 1 0.35315700 0.27558700 0.92017400 1 O O38 1 0.72441300 0.07757000 0.92017400 1 O O39 1 0.92243000 0.64684300 0.92017400 1 O O40 1 0.00000000 0.00000000 0.50000000 1 O O41 1 0.00000000 0.00000000 0.00000000 1 " 559727,mp-559727,False,0.018368129486604268,-1.3060414614583333,1998,"# generated using pymatgen data_Tl2CuAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48876600 _cell_length_b 6.16701600 _cell_length_c 8.94657728 _cell_angle_alpha 80.53516675 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CuAsO4 _chemical_formula_sum 'Tl4 Cu2 As2 O8' _cell_volume 298.71286322 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.01194500 0.21133200 0.81461800 1 Tl Tl1 1 0.50052400 0.26610300 0.48820800 1 Tl Tl2 1 0.51194500 0.78866800 0.18538200 1 Tl Tl3 1 0.00052400 0.73389700 0.51179200 1 Cu Cu4 1 0.43708200 0.33605500 0.01223700 1 Cu Cu5 1 0.93708200 0.66394500 0.98776300 1 As As6 1 0.01115600 0.24379100 0.21765100 1 As As7 1 0.51115600 0.75620900 0.78234900 1 O O8 1 0.82717700 0.80430300 0.79697500 1 O O9 1 0.43049900 0.85744100 0.59818800 1 O O10 1 0.97882200 0.52950600 0.18863400 1 O O11 1 0.47882200 0.47049400 0.81136600 1 O O12 1 0.85019500 0.12083000 0.08954200 1 O O13 1 0.32717700 0.19569700 0.20302500 1 O O14 1 0.93049900 0.14255900 0.40181200 1 O O15 1 0.35019500 0.87917000 0.91045800 1 " 14636,mp-14636,False,0.0,-1.2655720555208338,1998,"# generated using pymatgen data_Rb2NbAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.92598086 _cell_length_b 12.41543394 _cell_length_c 7.59468772 _cell_angle_alpha 84.55662052 _cell_angle_beta 62.56198879 _cell_angle_gamma 32.88139069 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NbAgS4 _chemical_formula_sum 'Rb4 Nb2 Ag2 S8' _cell_volume 503.16648937 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.07097800 0.07097800 0.42902200 1 Rb Rb1 1 0.17902200 0.17902200 0.82097800 1 Rb Rb2 1 0.42902200 0.42902200 0.07097800 1 Rb Rb3 1 0.82097800 0.82097800 0.17902200 1 Nb Nb4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.25000000 0.25000000 0.25000000 1 Ag Ag6 1 0.50000000 0.50000000 0.50000000 1 Ag Ag7 1 0.75000000 0.75000000 0.75000000 1 S S8 1 0.06094600 0.82777800 0.74210800 1 S S9 1 0.36916900 0.74210800 0.82777800 1 S S10 1 0.74210800 0.36916900 0.06094600 1 S S11 1 0.82777800 0.06094600 0.36916900 1 S S12 1 0.18905400 0.42222200 0.50789200 1 S S13 1 0.42222200 0.18905400 0.88083100 1 S S14 1 0.50789200 0.88083100 0.18905400 1 S S15 1 0.88083100 0.50789200 0.42222200 1 " 758907,mp-758907,False,0.017752257125397186,-0.5574551201562494,1998,"# generated using pymatgen data_CrH18I7N6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94123913 _cell_length_b 8.94123913 _cell_length_c 10.04119230 _cell_angle_alpha 61.02639563 _cell_angle_beta 61.02639563 _cell_angle_gamma 53.85903069 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrH18I7N6 _chemical_formula_sum 'Cr1 H18 I7 N6' _cell_volume 544.24353805 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.27078800 0.55359800 0.78709100 1 H H2 1 0.55359800 0.27078800 0.78709100 1 H H3 1 0.75608900 0.28131600 0.66779400 1 H H4 1 0.28131600 0.75608900 0.66779400 1 H H5 1 0.76453900 0.56262000 0.49045800 1 H H6 1 0.56262000 0.76453900 0.49045800 1 H H7 1 0.70011300 0.14090300 0.66084200 1 H H8 1 0.14090300 0.70011300 0.66084200 1 H H9 1 0.69876800 0.69876800 0.32556800 1 H H10 1 0.30123200 0.30123200 0.67443200 1 H H11 1 0.85909700 0.29988700 0.33915800 1 H H12 1 0.29988700 0.85909700 0.33915800 1 H H13 1 0.43738000 0.23546100 0.50954200 1 H H14 1 0.23546100 0.43738000 0.50954200 1 H H15 1 0.24391100 0.71868400 0.33220600 1 H H16 1 0.71868400 0.24391100 0.33220600 1 H H17 1 0.72921200 0.44640200 0.21290900 1 H H18 1 0.44640200 0.72921200 0.21290900 1 I I19 1 0.16349100 0.16349100 0.45398700 1 I I20 1 0.60260100 0.60260100 0.87075500 1 I I21 1 0.39739900 0.39739900 0.12924500 1 I I22 1 0.83650900 0.83650900 0.54601300 1 I I23 1 0.00000000 0.00000000 0.00000000 1 I I24 1 0.18724700 0.18724700 0.99110600 1 I I25 1 0.81275300 0.81275300 0.00889400 1 N N26 1 0.64204200 0.27496500 0.67270300 1 N N27 1 0.27496500 0.64204200 0.67270300 1 N N28 1 0.64677800 0.64677800 0.44650400 1 N N29 1 0.35322200 0.35322200 0.55349600 1 N N30 1 0.35795800 0.72503500 0.32729700 1 N N31 1 0.72503500 0.35795800 0.32729700 1 " 14628,mp-14628,False,0.054929095000000316,-1.9259182679999995,1998,"# generated using pymatgen data_ZnSnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68761402 _cell_length_b 5.68761402 _cell_length_c 5.68761404 _cell_angle_alpha 56.44175825 _cell_angle_beta 56.44175825 _cell_angle_gamma 56.44176321 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSnO3 _chemical_formula_sum 'Zn2 Sn2 O6' _cell_volume 119.39662913 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.36546200 0.36546200 0.36546200 1 Zn Zn1 1 0.63453800 0.63453800 0.63453800 1 Sn Sn2 1 0.14996200 0.14996200 0.14996200 1 Sn Sn3 1 0.85003800 0.85003800 0.85003800 1 O O4 1 0.75984600 0.04998700 0.44576200 1 O O5 1 0.44576200 0.75984600 0.04998700 1 O O6 1 0.04998700 0.44576200 0.75984600 1 O O7 1 0.24015400 0.95001300 0.55423800 1 O O8 1 0.95001300 0.55423800 0.24015400 1 O O9 1 0.55423800 0.24015400 0.95001300 1 " 761681,mp-761681,False,0.006093624423077593,-1.4483443870793271,1998,"# generated using pymatgen data_CrHSe3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73348800 _cell_length_b 8.99553700 _cell_length_c 11.43803500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHSe3O8 _chemical_formula_sum 'Cr4 H4 Se12 O32' _cell_volume 795.70837903 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.00000000 0.50000000 1 Cr Cr2 1 0.50000000 0.50000000 0.50000000 1 Cr Cr3 1 0.50000000 0.50000000 0.00000000 1 H H4 1 0.55522200 0.13336600 0.25000000 1 H H5 1 0.05522200 0.36663400 0.75000000 1 H H6 1 0.94477800 0.63336600 0.25000000 1 H H7 1 0.44477800 0.86663400 0.75000000 1 Se Se8 1 0.19556700 0.01296100 0.75000000 1 Se Se9 1 0.70600100 0.21812900 0.60673800 1 Se Se10 1 0.70600100 0.21812900 0.89326200 1 Se Se11 1 0.20600100 0.28187100 0.10673800 1 Se Se12 1 0.20600100 0.28187100 0.39326200 1 Se Se13 1 0.69556700 0.48703900 0.25000000 1 Se Se14 1 0.30443300 0.51296100 0.75000000 1 Se Se15 1 0.79399900 0.71812900 0.60673800 1 Se Se16 1 0.79399900 0.71812900 0.89326200 1 Se Se17 1 0.29399900 0.78187100 0.10673800 1 Se Se18 1 0.29399900 0.78187100 0.39326200 1 Se Se19 1 0.80443300 0.98703900 0.25000000 1 O O20 1 0.57589100 0.02533100 0.25000000 1 O O21 1 0.86884900 0.09543800 0.13431700 1 O O22 1 0.86884900 0.09543800 0.36568300 1 O O23 1 0.21592200 0.11994100 0.03045100 1 O O24 1 0.21592200 0.11994100 0.46954900 1 O O25 1 0.91796300 0.16516000 0.60470300 1 O O26 1 0.91796300 0.16516000 0.89529700 1 O O27 1 0.21395200 0.18830800 0.25000000 1 O O28 1 0.71395200 0.31169200 0.75000000 1 O O29 1 0.41796300 0.33484000 0.10470300 1 O O30 1 0.41796300 0.33484000 0.39529700 1 O O31 1 0.71592200 0.38005900 0.53045100 1 O O32 1 0.71592200 0.38005900 0.96954900 1 O O33 1 0.36884900 0.40456200 0.63431700 1 O O34 1 0.36884900 0.40456200 0.86568300 1 O O35 1 0.07589100 0.47466900 0.75000000 1 O O36 1 0.92410900 0.52533100 0.25000000 1 O O37 1 0.63115100 0.59543800 0.13431700 1 O O38 1 0.63115100 0.59543800 0.36568300 1 O O39 1 0.28407800 0.61994100 0.03045100 1 O O40 1 0.28407800 0.61994100 0.46954900 1 O O41 1 0.58203700 0.66516000 0.60470300 1 O O42 1 0.58203700 0.66516000 0.89529700 1 O O43 1 0.28604800 0.68830800 0.25000000 1 O O44 1 0.78604800 0.81169200 0.75000000 1 O O45 1 0.08203700 0.83484000 0.10470300 1 O O46 1 0.08203700 0.83484000 0.39529700 1 O O47 1 0.78407800 0.88005900 0.53045100 1 O O48 1 0.78407800 0.88005900 0.96954900 1 O O49 1 0.13115100 0.90456200 0.63431700 1 O O50 1 0.13115100 0.90456200 0.86568300 1 O O51 1 0.42410900 0.97466900 0.75000000 1 " 760729,mp-760729,False,0.0,-2.6557631643333335,1998,"# generated using pymatgen data_Ca2Ga2Si(HO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82560442 _cell_length_b 7.82560442 _cell_length_c 7.82560442 _cell_angle_alpha 109.40011086 _cell_angle_beta 109.40011086 _cell_angle_gamma 109.61353399 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Ga2Si(HO4)2 _chemical_formula_sum 'Ca4 Ga4 Si2 H4 O16' _cell_volume 368.91793686 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.99933300 0.72105000 0.00478700 1 Ca Ca1 1 0.27895000 0.28373700 0.27828300 1 Ca Ca2 1 0.71626300 0.99454600 0.99521300 1 Ca Ca3 1 0.00545400 0.00066700 0.72171700 1 Ga Ga4 1 0.50265900 0.75601300 0.25741300 1 Ga Ga5 1 0.24398700 0.50139900 0.74664600 1 Ga Ga6 1 0.75475400 0.49734100 0.25335400 1 Ga Ga7 1 0.49860100 0.24524600 0.74258700 1 Si Si8 1 0.25000000 0.75000000 0.50000000 1 Si Si9 1 0.75000000 0.25000000 0.50000000 1 H H10 1 0.34959300 0.98522600 0.01209900 1 H H11 1 0.97312600 0.33749400 0.98790100 1 H H12 1 0.66250600 0.65040700 0.63563200 1 H H13 1 0.01477400 0.02687400 0.36436800 1 O O14 1 0.44106300 0.74014100 0.00185700 1 O O15 1 0.02182500 0.73168900 0.45930600 1 O O16 1 0.00027900 0.22723500 0.99587600 1 O O17 1 0.26831100 0.72761700 0.29013600 1 O O18 1 0.43748100 0.97817500 0.70986300 1 O O19 1 0.23135900 0.00440300 0.00412400 1 O O20 1 0.99559700 0.99972100 0.22695500 1 O O21 1 0.27238300 0.56251900 0.54069400 1 O O22 1 0.56079400 0.55893700 0.29907800 1 O O23 1 0.73828400 0.43920600 0.99814300 1 O O24 1 0.25985900 0.26171600 0.70092200 1 O O25 1 0.72956800 0.26516800 0.28894200 1 O O26 1 0.77276500 0.76864100 0.77304500 1 O O27 1 0.55937400 0.27043200 0.53560000 1 O O28 1 0.73483200 0.02377400 0.46440000 1 O O29 1 0.97622600 0.44062600 0.71105800 1 " 14629,mp-14629,False,0.0,-2.984270755208333,1998,"# generated using pymatgen data_Li2EuSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05078155 _cell_length_b 5.05078155 _cell_length_c 12.48835900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999409 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2EuSiO4 _chemical_formula_sum 'Li6 Eu3 Si3 O12' _cell_volume 275.90095445 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.40693600 0.07304200 0.07924200 1 Li Li1 1 0.92695800 0.33389300 0.41257600 1 Li Li2 1 0.66610700 0.59306400 0.74590900 1 Li Li3 1 0.33389300 0.92695800 0.58742400 1 Li Li4 1 0.59306400 0.66610700 0.25409100 1 Li Li5 1 0.07304200 0.40693600 0.92075800 1 Eu Eu6 1 0.00000000 0.42116200 0.16666700 1 Eu Eu7 1 0.42116200 0.00000000 0.83333300 1 Eu Eu8 1 0.57883800 0.57883800 0.50000000 1 Si Si9 1 0.72281400 0.72281400 0.00000000 1 Si Si10 1 0.00000000 0.27718600 0.66666700 1 Si Si11 1 0.27718600 0.00000000 0.33333300 1 O O12 1 0.23943900 0.30814200 0.32927000 1 O O13 1 0.06870300 0.76056100 0.99593700 1 O O14 1 0.54946500 0.51355300 0.10681500 1 O O15 1 0.69185800 0.93129700 0.66260400 1 O O16 1 0.30814200 0.23943900 0.67073000 1 O O17 1 0.93129700 0.69185800 0.33739600 1 O O18 1 0.03591200 0.48644700 0.55985200 1 O O19 1 0.48644700 0.03591200 0.44014800 1 O O20 1 0.96408800 0.45053500 0.77348100 1 O O21 1 0.51355300 0.54946500 0.89318500 1 O O22 1 0.45053500 0.96408800 0.22651900 1 O O23 1 0.76056100 0.06870300 0.00406300 1 " 32311,mp-32311,False,0.0,-2.0215201520454555,1998,"# generated using pymatgen data_Re2NiO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75237200 _cell_length_b 5.75237349 _cell_length_c 26.58264000 _cell_angle_alpha 90.00000560 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000141 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2NiO8 _chemical_formula_sum 'Re8 Ni4 O32' _cell_volume 761.76808730 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.33333300 0.66666700 0.06655600 1 Re Re1 1 0.33333300 0.66666700 0.31655700 1 Re Re2 1 0.33333300 0.66666700 0.56655600 1 Re Re3 1 0.33333300 0.66666700 0.81655800 1 Re Re4 1 0.66666700 0.33333300 0.18344600 1 Re Re5 1 0.66666700 0.33333300 0.43344200 1 Re Re6 1 0.66666700 0.33333300 0.68344100 1 Re Re7 1 0.66666700 0.33333300 0.93344500 1 Ni Ni8 1 0.00000000 0.00000000 0.50000100 1 Ni Ni9 1 0.00000000 0.00000000 0.74999600 1 Ni Ni10 1 0.00000000 0.00000000 0.99999600 1 Ni Ni11 1 0.00000000 0.00000000 0.25000800 1 O O12 1 0.66666700 0.33333300 0.11820100 1 O O13 1 0.66666700 0.33333300 0.36821300 1 O O14 1 0.66666700 0.33333300 0.61820200 1 O O15 1 0.66666700 0.33333300 0.86819200 1 O O16 1 0.33333300 0.66666700 0.13180000 1 O O17 1 0.33333300 0.66666700 0.38180800 1 O O18 1 0.33333300 0.66666700 0.63179700 1 O O19 1 0.33333300 0.66666700 0.88178700 1 O O20 1 0.81404300 0.14879800 0.20534400 1 O O21 1 0.81405000 0.14879400 0.45534700 1 O O22 1 0.81404300 0.14879100 0.70533500 1 O O23 1 0.81403500 0.14880300 0.95532800 1 O O24 1 0.14879500 0.33475300 0.04465700 1 O O25 1 0.14880200 0.33476700 0.29467300 1 O O26 1 0.14879800 0.33475300 0.54466300 1 O O27 1 0.14879000 0.33474300 0.79465300 1 O O28 1 0.66524700 0.81404300 0.04465700 1 O O29 1 0.66523300 0.81403600 0.29467300 1 O O30 1 0.66524700 0.81404600 0.54466300 1 O O31 1 0.66525700 0.81404800 0.79465300 1 O O32 1 0.18595700 0.85120400 0.04465700 1 O O33 1 0.18596400 0.85119800 0.29467300 1 O O34 1 0.18595400 0.85120200 0.54466300 1 O O35 1 0.18595200 0.85121000 0.79465300 1 O O36 1 0.85120300 0.66524400 0.20534400 1 O O37 1 0.85120500 0.66525500 0.45534700 1 O O38 1 0.85120900 0.66525200 0.70533400 1 O O39 1 0.85119700 0.66523100 0.95532800 1 O O40 1 0.33475600 0.18595700 0.20534400 1 O O41 1 0.33474500 0.18595000 0.45534700 1 O O42 1 0.33474800 0.18595600 0.70533400 1 O O43 1 0.33476900 0.18596500 0.95532800 1 " 14634,mp-14634,False,0.0,-1.0913157508802076,1998,"# generated using pymatgen data_K2VAgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.61488819 _cell_length_b 12.16199942 _cell_length_c 7.45776735 _cell_angle_alpha 84.25223614 _cell_angle_beta 62.72230309 _cell_angle_gamma 33.02546078 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2VAgSe4 _chemical_formula_sum 'K4 V2 Ag2 Se8' _cell_volume 484.49727489 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.68202100 0.68202100 0.31797900 1 K K1 1 0.31797900 0.31797900 0.68202100 1 K K2 1 0.56797900 0.56797900 0.93202100 1 K K3 1 0.93202100 0.93202100 0.56797900 1 V V4 1 0.50000000 0.50000000 0.50000000 1 V V5 1 0.75000000 0.75000000 0.75000000 1 Ag Ag6 1 0.00000000 0.00000000 0.00000000 1 Ag Ag7 1 0.25000000 0.25000000 0.25000000 1 Se Se8 1 0.38200200 0.00125800 0.91337700 1 Se Se9 1 0.24874200 0.86799800 0.54663700 1 Se Se10 1 0.00125800 0.38200200 0.70336300 1 Se Se11 1 0.70336300 0.91337700 0.00125800 1 Se Se12 1 0.91337700 0.70336300 0.38200200 1 Se Se13 1 0.54663700 0.33662300 0.24874200 1 Se Se14 1 0.86799800 0.24874200 0.33662300 1 Se Se15 1 0.33662300 0.54663700 0.86799800 1 " 558237,mp-558237,False,0.0,-2.49084356748358,1998,"# generated using pymatgen data_NaZnPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.13877100 _cell_length_b 5.28175800 _cell_length_c 9.11233628 _cell_angle_alpha 54.87544349 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnPO4 _chemical_formula_sum 'Na4 Zn4 P4 O16' _cell_volume 399.11261811 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.88282500 0.30030100 0.48251300 1 Na Na1 1 0.61717500 0.30030100 0.98251300 1 Na Na2 1 0.38282500 0.69969900 0.01748700 1 Na Na3 1 0.11717500 0.69969900 0.51748700 1 Zn Zn4 1 0.83128200 0.80370600 0.99122600 1 Zn Zn5 1 0.66871800 0.80370600 0.49122600 1 Zn Zn6 1 0.16871800 0.19629400 0.00877400 1 Zn Zn7 1 0.33128200 0.19629400 0.50877400 1 P P8 1 0.59912800 0.07947200 0.71860200 1 P P9 1 0.09912800 0.92052800 0.78139800 1 P P10 1 0.90087200 0.07947200 0.21860200 1 P P11 1 0.40087200 0.92052800 0.28139800 1 O O12 1 0.62676200 0.38601400 0.70031500 1 O O13 1 0.64559000 0.80696000 0.91155100 1 O O14 1 0.32587800 0.91586100 0.43070400 1 O O15 1 0.12676200 0.61398600 0.79968500 1 O O16 1 0.37323800 0.61398600 0.29968500 1 O O17 1 0.82587800 0.08413900 0.06929600 1 O O18 1 0.44918800 0.02427400 0.71575200 1 O O19 1 0.87323800 0.38601400 0.20031500 1 O O20 1 0.85441000 0.80696000 0.41155100 1 O O21 1 0.14559000 0.19304000 0.58844900 1 O O22 1 0.05081200 0.02427400 0.21575200 1 O O23 1 0.17412200 0.91586100 0.93070400 1 O O24 1 0.55081200 0.97572600 0.28424800 1 O O25 1 0.35441000 0.19304000 0.08844900 1 O O26 1 0.94918800 0.97572600 0.78424800 1 O O27 1 0.67412200 0.08413900 0.56929600 1 " 17149,mp-17149,False,0.0,-2.944344980909091,1998,"# generated using pymatgen data_Sr3ErRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84441015 _cell_length_b 6.84441015 _cell_length_c 6.84441013 _cell_angle_alpha 92.22870076 _cell_angle_beta 92.22870076 _cell_angle_gamma 92.22870421 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3ErRhO6 _chemical_formula_sum 'Sr6 Er2 Rh2 O12' _cell_volume 319.88582699 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88129300 0.61870700 0.25000000 1 Sr Sr1 1 0.61870700 0.25000000 0.88129300 1 Sr Sr2 1 0.25000000 0.88129300 0.61870700 1 Sr Sr3 1 0.11870700 0.38129300 0.75000000 1 Sr Sr4 1 0.75000000 0.11870700 0.38129300 1 Sr Sr5 1 0.38129300 0.75000000 0.11870700 1 Er Er6 1 0.75000000 0.75000000 0.75000000 1 Er Er7 1 0.25000000 0.25000000 0.25000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.59249800 0.79213000 0.45797700 1 O O11 1 0.45797700 0.59249800 0.79213000 1 O O12 1 0.79213000 0.45797700 0.59249800 1 O O13 1 0.90750200 0.04202300 0.70787000 1 O O14 1 0.70787000 0.90750200 0.04202300 1 O O15 1 0.04202300 0.70787000 0.90750200 1 O O16 1 0.40750200 0.20787000 0.54202300 1 O O17 1 0.54202300 0.40750200 0.20787000 1 O O18 1 0.20787000 0.54202300 0.40750200 1 O O19 1 0.09249800 0.95797700 0.29213000 1 O O20 1 0.95797700 0.29213000 0.09249800 1 O O21 1 0.29213000 0.09249800 0.95797700 1 " 541794,mp-541794,False,0.012533424833227613,-2.453928120255556,1998,"# generated using pymatgen data_KFeBP2HO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16969200 _cell_length_b 8.10998619 _cell_length_c 8.35030346 _cell_angle_alpha 85.88997058 _cell_angle_beta 80.83606264 _cell_angle_gamma 86.19636361 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFeBP2HO9 _chemical_formula_sum 'K2 Fe2 B2 P4 H2 O18' _cell_volume 344.20201150 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.72121500 0.32781600 0.11191600 1 K K1 1 0.27878500 0.67218400 0.88808400 1 Fe Fe2 1 0.26375500 0.19598200 0.80731600 1 Fe Fe3 1 0.73624500 0.80401800 0.19268400 1 B B4 1 0.12643500 0.26396300 0.44716400 1 B B5 1 0.87356500 0.73603700 0.55283600 1 P P6 1 0.20158300 0.58708400 0.30400700 1 P P7 1 0.79841700 0.41291600 0.69599300 1 P P8 1 0.22036100 0.06127600 0.18156400 1 P P9 1 0.77963900 0.93872400 0.81843600 1 H H10 1 0.47868300 0.17293300 0.51966000 1 H H11 1 0.52131700 0.82706700 0.48034000 1 O O12 1 0.03046900 0.40303000 0.79252700 1 O O13 1 0.96953100 0.59697000 0.20747300 1 O O14 1 0.06962200 0.14316500 0.33810500 1 O O15 1 0.93037800 0.85683500 0.66189500 1 O O16 1 0.06104700 0.91881600 0.15133600 1 O O17 1 0.93895300 0.08118400 0.84866400 1 O O18 1 0.13050200 0.68120700 0.46444100 1 O O19 1 0.86949800 0.31879300 0.53555900 1 O O20 1 0.23568900 0.20228600 0.04474600 1 O O21 1 0.76431100 0.79771400 0.95525400 1 O O22 1 0.27107700 0.40074300 0.35135300 1 O O23 1 0.72892300 0.59925700 0.64864700 1 O O24 1 0.29380900 0.18942000 0.56569300 1 O O25 1 0.70619100 0.81058000 0.43430700 1 O O26 1 0.45209500 0.64916000 0.20344500 1 O O27 1 0.54790500 0.35084000 0.79655500 1 O O28 1 0.50165100 0.00364500 0.21010100 1 O O29 1 0.49834900 0.99635500 0.78989900 1 " 541789,mp-541789,False,0.0,-2.5378914977931033,1998,"# generated using pymatgen data_CsGd(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57996400 _cell_length_b 8.89112071 _cell_length_c 8.89224800 _cell_angle_alpha 98.72271933 _cell_angle_beta 96.59001993 _cell_angle_gamma 115.37153228 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGd(CO3)2 _chemical_formula_sum 'Cs4 Gd4 C8 O24' _cell_volume 593.43573774 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.24485500 0.03078900 0.03698800 1 Cs Cs1 1 0.75514500 0.96921100 0.96301200 1 Cs Cs2 1 0.24143300 0.18964000 0.52691800 1 Cs Cs3 1 0.75856700 0.81036000 0.47308200 1 Gd Gd4 1 0.26105100 0.52214600 0.04881500 1 Gd Gd5 1 0.73894900 0.47785400 0.95118500 1 Gd Gd6 1 0.24116600 0.71384500 0.54315100 1 Gd Gd7 1 0.75883400 0.28615500 0.45684900 1 C C8 1 0.58539000 0.39962200 0.23326400 1 C C9 1 0.41461000 0.60037800 0.76673600 1 C C10 1 0.00474900 0.72284800 0.21284100 1 C C11 1 0.99525100 0.27715200 0.78715900 1 C C12 1 0.54350700 0.14134000 0.73989100 1 C C13 1 0.45649300 0.85866000 0.26010900 1 C C14 1 0.02853900 0.29793000 0.28937200 1 C C15 1 0.97146100 0.70207000 0.71062800 1 O O16 1 0.50501500 0.44255600 0.12763800 1 O O17 1 0.49498500 0.55744400 0.87236200 1 O O18 1 0.72444100 0.38209800 0.20573200 1 O O19 1 0.27555900 0.61790200 0.79426800 1 O O20 1 0.46280700 0.62726800 0.63733400 1 O O21 1 0.53719300 0.37273200 0.36266600 1 O O22 1 0.04699000 0.62608300 0.11713300 1 O O23 1 0.95301000 0.37391700 0.88286700 1 O O24 1 0.13386100 0.26159500 0.83949900 1 O O25 1 0.86613900 0.73840500 0.16050100 1 O O26 1 0.09461700 0.79938100 0.35218200 1 O O27 1 0.90538300 0.20061900 0.64781800 1 O O28 1 0.60915800 0.27325400 0.67502900 1 O O29 1 0.39084200 0.72674600 0.32497100 1 O O30 1 0.55795600 0.17700600 0.88942800 1 O O31 1 0.44204400 0.82299400 0.11057200 1 O O32 1 0.53135800 0.01274600 0.34019400 1 O O33 1 0.46864200 0.98725400 0.65980600 1 O O34 1 0.06529100 0.42924300 0.40192500 1 O O35 1 0.93470900 0.57075700 0.59807500 1 O O36 1 0.10385300 0.84407000 0.70587800 1 O O37 1 0.89614700 0.15593000 0.29412200 1 O O38 1 0.11935800 0.30808900 0.18316100 1 O O39 1 0.88064200 0.69191100 0.81683900 1 " 541785,mp-541785,False,0.0,-0.6517969358750001,1998,"# generated using pymatgen data_GePdS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75720251 _cell_length_b 7.75720251 _cell_length_c 9.39719999 _cell_angle_alpha 72.61922643 _cell_angle_beta 72.61922643 _cell_angle_gamma 26.07926904 _symmetry_Int_Tables_number 1 _chemical_formula_structural GePdS3 _chemical_formula_sum 'Ge2 Pd2 S6' _cell_volume 236.61359997 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.91615000 0.91615000 0.30052200 1 Ge Ge1 1 0.08385000 0.08385000 0.69947800 1 Pd Pd2 1 0.60921100 0.60921100 0.02763900 1 Pd Pd3 1 0.39078900 0.39078900 0.97236100 1 S S4 1 0.37312100 0.37312100 0.45785600 1 S S5 1 0.62687900 0.62687900 0.54214400 1 S S6 1 0.82963500 0.82963500 0.14173200 1 S S7 1 0.17036500 0.17036500 0.85826800 1 S S8 1 0.07284800 0.07284800 0.20309800 1 S S9 1 0.92715200 0.92715200 0.79690200 1 " 541777,mp-541777,False,0.028450099933050588,-2.1167255419950743,1998,"# generated using pymatgen data_SrMnV2(AgO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69078600 _cell_length_b 5.75936615 _cell_length_c 13.93252017 _cell_angle_alpha 90.69661775 _cell_angle_beta 90.00000000 _cell_angle_gamma 60.39312421 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMnV2(AgO4)2 _chemical_formula_sum 'Sr2 Mn2 V4 Ag4 O16' _cell_volume 396.98271793 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.91716900 0.00000000 0.25000000 1 Sr Sr1 1 0.08283100 0.00000000 0.75000000 1 Mn Mn2 1 0.00000000 0.00000000 0.50000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 V V4 1 0.36545200 0.34700900 0.86991400 1 V V5 1 0.71246000 0.65299100 0.63008600 1 V V6 1 0.63454800 0.65299100 0.13008600 1 V V7 1 0.28754000 0.34700900 0.36991400 1 Ag Ag8 1 0.61179500 0.67826000 0.40407900 1 Ag Ag9 1 0.29005500 0.32174000 0.09592100 1 Ag Ag10 1 0.38820500 0.32174000 0.59592100 1 Ag Ag11 1 0.70994500 0.67826000 0.90407900 1 O O12 1 0.57977400 0.22336800 0.44163400 1 O O13 1 0.80314200 0.77663200 0.05836600 1 O O14 1 0.42022600 0.77663200 0.55836600 1 O O15 1 0.19685800 0.22336800 0.94163400 1 O O16 1 0.72465100 0.67301800 0.24683000 1 O O17 1 0.39766800 0.32698200 0.25317000 1 O O18 1 0.27534900 0.32698200 0.75317000 1 O O19 1 0.60233200 0.67301800 0.74683000 1 O O20 1 0.74945700 0.31650300 0.09920700 1 O O21 1 0.06596000 0.68349700 0.40079300 1 O O22 1 0.25054300 0.68349700 0.90079300 1 O O23 1 0.93404000 0.31650300 0.59920700 1 O O24 1 0.28072600 0.85071700 0.11887200 1 O O25 1 0.13144300 0.14928300 0.38112800 1 O O26 1 0.71927400 0.14928300 0.88112800 1 O O27 1 0.86855700 0.85071700 0.61887200 1 " 541766,mp-541766,False,0.0,-0.3202137736111113,1998,"# generated using pymatgen data_Rb3InP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51241300 _cell_length_b 12.63846252 _cell_length_c 16.08613277 _cell_angle_alpha 97.10993156 _cell_angle_beta 106.92627174 _cell_angle_gamma 106.67749953 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3InP2 _chemical_formula_sum 'Rb24 In8 P16' _cell_volume 1726.36003117 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.68911700 0.11975500 0.52141500 1 Rb Rb1 1 0.14912900 0.58578200 0.47358200 1 Rb Rb2 1 0.39386100 0.39691800 0.35420600 1 Rb Rb3 1 0.31088300 0.88024500 0.47858500 1 Rb Rb4 1 0.60613900 0.60308200 0.64579400 1 Rb Rb5 1 0.46304500 0.42128200 0.80520200 1 Rb Rb6 1 0.07703800 0.39373200 0.08916000 1 Rb Rb7 1 0.58245700 0.93118300 0.74608000 1 Rb Rb8 1 0.78424800 0.41565900 0.24470500 1 Rb Rb9 1 0.83168500 0.92370700 0.34376400 1 Rb Rb10 1 0.01961200 0.26506300 0.82037800 1 Rb Rb11 1 0.60998000 0.12276100 0.08536900 1 Rb Rb12 1 0.98038800 0.73493700 0.17962200 1 Rb Rb13 1 0.41754300 0.06881700 0.25392000 1 Rb Rb14 1 0.85087100 0.41421800 0.52641800 1 Rb Rb15 1 0.33488900 0.74784100 0.11877000 1 Rb Rb16 1 0.53695500 0.57871800 0.19479800 1 Rb Rb17 1 0.01761400 0.09858000 0.19521800 1 Rb Rb18 1 0.92296200 0.60626800 0.91084000 1 Rb Rb19 1 0.98238600 0.90142000 0.80478200 1 Rb Rb20 1 0.66511100 0.25215900 0.88123000 1 Rb Rb21 1 0.39002000 0.87723900 0.91463100 1 Rb Rb22 1 0.16831500 0.07629300 0.65623600 1 Rb Rb23 1 0.21575200 0.58434100 0.75529500 1 In In24 1 0.43827500 0.28148300 0.57904700 1 In In25 1 0.07707200 0.23185500 0.44243700 1 In In26 1 0.17207700 0.10915000 0.01083600 1 In In27 1 0.92292800 0.76814500 0.55756300 1 In In28 1 0.57902100 0.64378600 0.99164200 1 In In29 1 0.82792300 0.89085000 0.98916400 1 In In30 1 0.56172500 0.71851700 0.42095300 1 In In31 1 0.42097900 0.35621400 0.00835800 1 P P32 1 0.27629700 0.12950100 0.43112500 1 P P33 1 0.63053000 0.72066300 0.85260900 1 P P34 1 0.28524300 0.51280200 0.96117000 1 P P35 1 0.12767300 0.90191700 0.03938000 1 P P36 1 0.76972300 0.62511400 0.40766300 1 P P37 1 0.70610900 0.33889400 0.68735900 1 P P38 1 0.18659700 0.80132100 0.66077500 1 P P39 1 0.31114000 0.15635100 0.89094700 1 P P40 1 0.68886000 0.84364900 0.10905300 1 P P41 1 0.87232700 0.09808300 0.96062000 1 P P42 1 0.23027700 0.37488600 0.59233700 1 P P43 1 0.71475700 0.48719800 0.03883000 1 P P44 1 0.72370300 0.87049900 0.56887500 1 P P45 1 0.81340300 0.19867900 0.33922500 1 P P46 1 0.29389100 0.66110600 0.31264100 1 P P47 1 0.36947000 0.27933700 0.14739100 1 " 14635,mp-14635,False,0.0,-1.1043663832552078,1998,"# generated using pymatgen data_Rb2VAgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.16300263 _cell_length_b 12.63641405 _cell_length_c 7.69558378 _cell_angle_alpha 84.59784614 _cell_angle_beta 62.65417209 _cell_angle_gamma 32.74798177 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2VAgSe4 _chemical_formula_sum 'Rb4 V2 Ag2 Se8' _cell_volume 525.34032611 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.68091400 0.68091400 0.31908600 1 Rb Rb1 1 0.31908600 0.31908600 0.68091400 1 Rb Rb2 1 0.93091400 0.93091400 0.56908600 1 Rb Rb3 1 0.56908600 0.56908600 0.93091400 1 V V4 1 0.75000000 0.75000000 0.75000000 1 V V5 1 0.50000000 0.50000000 0.50000000 1 Ag Ag6 1 0.25000000 0.25000000 0.25000000 1 Ag Ag7 1 0.00000000 0.00000000 0.00000000 1 Se Se8 1 0.55336300 0.33438200 0.25036800 1 Se Se9 1 0.86188700 0.25036800 0.33438200 1 Se Se10 1 0.99963200 0.38811300 0.69663700 1 Se Se11 1 0.91561800 0.69663700 0.38811300 1 Se Se12 1 0.25036800 0.86188700 0.55336300 1 Se Se13 1 0.33438200 0.55336300 0.86188700 1 Se Se14 1 0.38811300 0.99963200 0.91561800 1 Se Se15 1 0.69663700 0.91561800 0.99963200 1 " 1193511,mp-1193511,False,0.41469005423078453,-2.032316021666667,1998,"# generated using pymatgen data_Hf(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63648300 _cell_length_b 5.40403700 _cell_length_c 12.32588202 _cell_angle_alpha 80.93813794 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(PO5)2 _chemical_formula_sum 'Hf2 P4 O20' _cell_volume 436.53564014 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.26094100 0.80728800 0.86992900 1 Hf Hf1 1 0.76094100 0.19271200 0.13007100 1 P P2 1 0.26200700 0.24421800 0.05733100 1 P P3 1 0.76200700 0.75578200 0.94266900 1 P P4 1 0.31463900 0.36535400 0.68245400 1 P P5 1 0.81463900 0.63464600 0.31754600 1 O O6 1 0.26097000 0.06228100 0.97266800 1 O O7 1 0.76097000 0.93771900 0.02733200 1 O O8 1 0.45152500 0.19765900 0.13003100 1 O O9 1 0.95152500 0.80234100 0.86996900 1 O O10 1 0.07253300 0.20057400 0.13017400 1 O O11 1 0.57253300 0.79942600 0.86982600 1 O O12 1 0.26309300 0.51576400 0.99586700 1 O O13 1 0.76309400 0.48423600 0.00413300 1 O O14 1 0.27215300 0.09530800 0.73288000 1 O O15 1 0.77215300 0.90469200 0.26712000 1 O O16 1 0.26306800 0.55146900 0.75853100 1 O O17 1 0.76306800 0.44853100 0.24146900 1 O O18 1 0.54018500 0.38203500 0.64375900 1 O O19 1 0.04018500 0.61796500 0.35624100 1 O O20 1 0.19996200 0.45026000 0.57178200 1 O O21 1 0.69996200 0.54974000 0.42821800 1 O O22 1 0.22567300 0.28676300 0.36368200 1 O O23 1 0.72567300 0.71323700 0.63631800 1 O O24 1 0.03525000 0.19041800 0.48987000 1 O O25 1 0.53525000 0.80958200 0.51013000 1 " 541202,mp-541202,False,0.0,-1.39072434047619,1998,"# generated using pymatgen data_TlCuAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07869825 _cell_length_b 5.07869825 _cell_length_c 18.53195308 _cell_angle_alpha 87.20461490 _cell_angle_beta 87.20461490 _cell_angle_gamma 91.46749399 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCuAsO4 _chemical_formula_sum 'Tl4 Cu4 As4 O16' _cell_volume 476.67333299 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.20060800 0.79209200 0.56140200 1 Tl Tl1 1 0.20790800 0.79939200 0.93859800 1 Tl Tl2 1 0.79939200 0.20790800 0.43859800 1 Tl Tl3 1 0.79209200 0.20060800 0.06140200 1 Cu Cu4 1 0.66833700 0.83412800 0.74944800 1 Cu Cu5 1 0.16587200 0.33166300 0.75055200 1 Cu Cu6 1 0.33166300 0.16587200 0.25055200 1 Cu Cu7 1 0.83412800 0.66833700 0.24944800 1 As As8 1 0.69054800 0.35581000 0.64739700 1 As As9 1 0.64419000 0.30945200 0.85260300 1 As As10 1 0.30945200 0.64419000 0.35260300 1 As As11 1 0.35581000 0.69054800 0.14739700 1 O O12 1 0.86274600 0.52804900 0.71369000 1 O O13 1 0.47195100 0.13725400 0.78631000 1 O O14 1 0.13725400 0.47195100 0.28631000 1 O O15 1 0.52804900 0.86274600 0.21369000 1 O O16 1 0.20730900 0.52922400 0.43696600 1 O O17 1 0.47077600 0.79269100 0.06303400 1 O O18 1 0.79269100 0.47077600 0.56303400 1 O O19 1 0.52922400 0.20730900 0.93696600 1 O O20 1 0.35870500 0.42623500 0.66097500 1 O O21 1 0.57376500 0.64129500 0.83902500 1 O O22 1 0.64129500 0.57376500 0.33902500 1 O O23 1 0.42623500 0.35870500 0.16097500 1 O O24 1 0.76007600 0.02508700 0.65968300 1 O O25 1 0.97491300 0.23992400 0.84031700 1 O O26 1 0.23992400 0.97491300 0.34031700 1 O O27 1 0.02508700 0.76007600 0.15968300 1 " 541201,mp-541201,False,0.0,-1.9214887220238097,1998,"# generated using pymatgen data_TlCuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93242736 _cell_length_b 4.93242736 _cell_length_c 18.26461064 _cell_angle_alpha 86.67728714 _cell_angle_beta 86.67728714 _cell_angle_gamma 90.07924726 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCuPO4 _chemical_formula_sum 'Tl4 Cu4 P4 O16' _cell_volume 442.85902615 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.20806800 0.79409600 0.56205700 1 Tl Tl1 1 0.20590400 0.79193200 0.93794300 1 Tl Tl2 1 0.79193200 0.20590400 0.43794300 1 Tl Tl3 1 0.79409600 0.20806800 0.06205700 1 Cu Cu4 1 0.67383500 0.82995900 0.74917600 1 Cu Cu5 1 0.17004100 0.32616500 0.75082400 1 Cu Cu6 1 0.32616500 0.17004100 0.25082400 1 Cu Cu7 1 0.82995900 0.67383500 0.24917600 1 P P8 1 0.70296700 0.35949800 0.64685600 1 P P9 1 0.64050200 0.29703300 0.85314400 1 P P10 1 0.29703300 0.64050200 0.35314400 1 P P11 1 0.35949800 0.70296700 0.14685600 1 O O12 1 0.86731500 0.52243500 0.70367800 1 O O13 1 0.47756500 0.13268500 0.79632200 1 O O14 1 0.13268500 0.47756500 0.29632200 1 O O15 1 0.52243500 0.86731500 0.20367800 1 O O16 1 0.20968900 0.54106000 0.43157400 1 O O17 1 0.45894000 0.79031100 0.06842600 1 O O18 1 0.79031100 0.45894000 0.56842600 1 O O19 1 0.54106000 0.20968900 0.93157400 1 O O20 1 0.39507200 0.42331700 0.66247400 1 O O21 1 0.57668300 0.60492800 0.83752600 1 O O22 1 0.60492800 0.57668300 0.33752600 1 O O23 1 0.42331700 0.39507200 0.16247400 1 O O24 1 0.76841300 0.05306000 0.66070100 1 O O25 1 0.94694000 0.23158700 0.83929900 1 O O26 1 0.23158700 0.94694000 0.33929900 1 O O27 1 0.05306000 0.76841300 0.16070100 1 " 1178787,mp-1178787,False,0.04051398708333487,-2.43976171125,1998,"# generated using pymatgen data_VO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60702200 _cell_length_b 8.60702200 _cell_length_c 7.76555600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VO2 _chemical_formula_sum 'V16 O32' _cell_volume 575.27881610 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.98170600 0.20167400 0.87536500 1 V V1 1 0.20167400 0.98170600 0.62463500 1 V V2 1 0.79832600 0.98170600 0.12463500 1 V V3 1 0.51829400 0.29832600 0.12463500 1 V V4 1 0.79832600 0.01829400 0.62463500 1 V V5 1 0.01829400 0.20167400 0.37536500 1 V V6 1 0.48170600 0.29832600 0.62463500 1 V V7 1 0.20167400 0.01829400 0.12463500 1 V V8 1 0.70167400 0.51829400 0.87536500 1 V V9 1 0.70167400 0.48170600 0.37536500 1 V V10 1 0.01829400 0.79832600 0.87536500 1 V V11 1 0.51829400 0.70167400 0.62463500 1 V V12 1 0.29832600 0.51829400 0.37536500 1 V V13 1 0.48170600 0.70167400 0.12463500 1 V V14 1 0.29832600 0.48170600 0.87536500 1 V V15 1 0.98170600 0.79832600 0.37536500 1 O O16 1 0.99518200 0.84980800 0.12525000 1 O O17 1 0.34980800 0.50481800 0.12525000 1 O O18 1 0.50481800 0.65019200 0.87475000 1 O O19 1 0.83910100 0.66046200 0.87475300 1 O O20 1 0.34980800 0.49518200 0.62525000 1 O O21 1 0.16046200 0.33910100 0.37475300 1 O O22 1 0.16089900 0.33953800 0.87475300 1 O O23 1 0.49518200 0.65019200 0.37475000 1 O O24 1 0.33910100 0.83953800 0.62524700 1 O O25 1 0.16089900 0.66046200 0.37475300 1 O O26 1 0.33910100 0.16046200 0.12524700 1 O O27 1 0.00481800 0.15019200 0.12525000 1 O O28 1 0.50481800 0.34980800 0.37475000 1 O O29 1 0.84980800 0.00481800 0.87475000 1 O O30 1 0.66089900 0.16046200 0.62524700 1 O O31 1 0.66046200 0.16089900 0.12524700 1 O O32 1 0.83910100 0.33953800 0.37475300 1 O O33 1 0.65019200 0.50481800 0.62525000 1 O O34 1 0.15019200 0.00481800 0.37475000 1 O O35 1 0.15019200 0.99518200 0.87475000 1 O O36 1 0.66046200 0.83910100 0.62524700 1 O O37 1 0.00481800 0.84980800 0.62525000 1 O O38 1 0.99518200 0.15019200 0.62525000 1 O O39 1 0.65019200 0.49518200 0.12525000 1 O O40 1 0.16046200 0.66089900 0.87475300 1 O O41 1 0.66089900 0.83953800 0.12524700 1 O O42 1 0.84980800 0.99518200 0.37475000 1 O O43 1 0.33953800 0.83910100 0.12524700 1 O O44 1 0.33953800 0.16089900 0.62524700 1 O O45 1 0.83953800 0.33910100 0.87475300 1 O O46 1 0.83953800 0.66089900 0.37475300 1 O O47 1 0.49518200 0.34980800 0.87475000 1 " 1202050,mp-1202050,False,0.0946137379166645,-1.5510751259341073,1998,"# generated using pymatgen data_Cs3P(SeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18148700 _cell_length_b 9.35030962 _cell_length_c 11.19165670 _cell_angle_alpha 100.61221648 _cell_angle_beta 111.43941543 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3P(SeO6)2 _chemical_formula_sum 'Cs6 P2 Se4 O24' _cell_volume 781.16004993 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.80178800 0.10834600 0.34609000 1 Cs Cs1 1 0.54430200 0.60834600 0.34609000 1 Cs Cs2 1 0.19821200 0.89165400 0.65391000 1 Cs Cs3 1 0.45569800 0.39165400 0.65391000 1 Cs Cs4 1 0.91028200 0.25000000 0.00000000 1 Cs Cs5 1 0.08971800 0.75000000 0.00000000 1 P P6 1 0.41794600 0.25000000 0.00000000 1 P P7 1 0.58205400 0.75000000 0.00000000 1 Se Se8 1 0.97749200 0.42732300 0.67822800 1 Se Se9 1 0.70073600 0.92732300 0.67822800 1 Se Se10 1 0.02250800 0.57267700 0.32177200 1 Se Se11 1 0.29926400 0.07267700 0.32177200 1 O O12 1 0.07640300 0.27258700 0.65855500 1 O O13 1 0.58215200 0.77258700 0.65855500 1 O O14 1 0.92359700 0.72741300 0.34144500 1 O O15 1 0.41784800 0.22741300 0.34144500 1 O O16 1 0.90898300 0.44251800 0.80390100 1 O O17 1 0.89491800 0.94251800 0.80390100 1 O O18 1 0.09101700 0.55748200 0.19609900 1 O O19 1 0.10508200 0.05748200 0.19609900 1 O O20 1 0.11463500 0.57374200 0.70700400 1 O O21 1 0.59236900 0.07374200 0.70700400 1 O O22 1 0.88536500 0.42625800 0.29299600 1 O O23 1 0.40763100 0.92625800 0.29299600 1 O O24 1 0.79809300 0.42082900 0.54086400 1 O O25 1 0.74277200 0.92082900 0.54086400 1 O O26 1 0.20190700 0.57917100 0.45913600 1 O O27 1 0.25722800 0.07917100 0.45913600 1 O O28 1 0.55791800 0.14378200 0.05277900 1 O O29 1 0.49486200 0.64378200 0.05277900 1 O O30 1 0.44208200 0.85621800 0.94722100 1 O O31 1 0.50513800 0.35621800 0.94722100 1 O O32 1 0.35724700 0.32873900 0.10908300 1 O O33 1 0.75183600 0.82873900 0.10908300 1 O O34 1 0.64275300 0.67126100 0.89091700 1 O O35 1 0.24816400 0.17126100 0.89091700 1 " 3719,mp-3719,False,0.0,-1.4858629296874994,1998,"# generated using pymatgen data_Rb3NbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.71679300 _cell_length_b 9.88508500 _cell_length_c 11.28878500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3NbS4 _chemical_formula_sum 'Rb12 Nb4 S16' _cell_volume 1084.30275387 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.05478200 0.28908200 0.54406500 1 Rb Rb1 1 0.86073200 0.92326100 0.75000000 1 Rb Rb2 1 0.13926800 0.07673900 0.25000000 1 Rb Rb3 1 0.63926800 0.42326100 0.25000000 1 Rb Rb4 1 0.94521800 0.71091800 0.45593500 1 Rb Rb5 1 0.44521800 0.78908200 0.04406500 1 Rb Rb6 1 0.55478200 0.21091800 0.54406500 1 Rb Rb7 1 0.05478200 0.28908200 0.95593500 1 Rb Rb8 1 0.94521800 0.71091800 0.04406500 1 Rb Rb9 1 0.55478200 0.21091800 0.95593500 1 Rb Rb10 1 0.44521800 0.78908200 0.45593500 1 Rb Rb11 1 0.36073200 0.57673900 0.75000000 1 Nb Nb12 1 0.28224600 0.01314300 0.75000000 1 Nb Nb13 1 0.78224600 0.48685700 0.75000000 1 Nb Nb14 1 0.21775400 0.51314300 0.25000000 1 Nb Nb15 1 0.71775400 0.98685700 0.25000000 1 S S16 1 0.30316800 0.24482700 0.75000000 1 S S17 1 0.80316800 0.25517300 0.75000000 1 S S18 1 0.19683200 0.74482700 0.25000000 1 S S19 1 0.69683200 0.75517300 0.25000000 1 S S20 1 0.99853700 0.58147500 0.75000000 1 S S21 1 0.49853700 0.91852500 0.75000000 1 S S22 1 0.50146300 0.08147500 0.25000000 1 S S23 1 0.00146300 0.41852500 0.25000000 1 S S24 1 0.83357600 0.05030600 0.08206600 1 S S25 1 0.33357600 0.44969400 0.41793400 1 S S26 1 0.66642400 0.55030600 0.91793400 1 S S27 1 0.16642400 0.94969400 0.58206600 1 S S28 1 0.16642400 0.94969400 0.91793400 1 S S29 1 0.83357600 0.05030600 0.41793400 1 S S30 1 0.33357600 0.44969400 0.08206600 1 S S31 1 0.66642400 0.55030600 0.58206600 1 " 1106178,mp-1106178,False,0.26438320416666716,-2.2703472975,1998,"# generated using pymatgen data_Al2VO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57157104 _cell_length_b 8.19294897 _cell_length_c 8.19294897 _cell_angle_alpha 63.17819700 _cell_angle_beta 71.08490309 _cell_angle_gamma 71.08490309 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2VO7 _chemical_formula_sum 'Al4 V2 O14' _cell_volume 308.64049684 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.79229600 0.20770400 1 Al Al1 1 0.50000000 0.20770400 0.79229600 1 Al Al2 1 0.93167400 0.80858100 0.80858100 1 Al Al3 1 0.06832600 0.19141900 0.19141900 1 V V4 1 0.57972900 0.65317900 0.65317900 1 V V5 1 0.42027100 0.34682100 0.34682100 1 O O6 1 0.27247900 0.75077800 0.75077800 1 O O7 1 0.72752100 0.24922200 0.24922200 1 O O8 1 0.81507300 0.70785300 0.70785300 1 O O9 1 0.18492700 0.29214700 0.29214700 1 O O10 1 0.61329100 0.41330900 0.73997500 1 O O11 1 0.61329100 0.73997500 0.41330900 1 O O12 1 0.38670900 0.58669100 0.26002500 1 O O13 1 0.38670900 0.26002500 0.58669100 1 O O14 1 0.52086400 0.07231600 0.07231600 1 O O15 1 0.47913600 0.92768400 0.92768400 1 O O16 1 0.81468200 0.73839300 0.05548100 1 O O17 1 0.81468200 0.05548100 0.73839300 1 O O18 1 0.18531800 0.26160700 0.94451900 1 O O19 1 0.18531800 0.94451900 0.26160700 1 " 557538,mp-557538,False,0.0,-3.394572376874063,1998,"# generated using pymatgen data_Na2Gd2MgSi4(O6F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59545900 _cell_length_b 5.22693500 _cell_length_c 14.49932706 _cell_angle_alpha 89.83647003 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Gd2MgSi4(O6F)2 _chemical_formula_sum 'Na4 Gd4 Mg2 Si8 O24 F4' _cell_volume 575.63501097 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.54226400 0.49729700 0.21052600 1 Na Na1 1 0.45773600 0.50270300 0.78947400 1 Na Na2 1 0.95773600 0.49729700 0.71052600 1 Na Na3 1 0.04226400 0.50270300 0.28947400 1 Gd Gd4 1 0.77174700 0.48444900 0.95750100 1 Gd Gd5 1 0.72825300 0.48444900 0.45750100 1 Gd Gd6 1 0.22825300 0.51555100 0.04249900 1 Gd Gd7 1 0.27174700 0.51555100 0.54249900 1 Mg Mg8 1 0.50000000 0.00000000 0.00000000 1 Mg Mg9 1 0.00000000 0.00000000 0.50000000 1 Si Si10 1 0.74025300 0.97667900 0.31446100 1 Si Si11 1 0.24025300 0.02332100 0.18553900 1 Si Si12 1 0.37144600 0.03733800 0.38519700 1 Si Si13 1 0.62855400 0.96266200 0.61480300 1 Si Si14 1 0.12855400 0.03733800 0.88519700 1 Si Si15 1 0.87144600 0.96266200 0.11480300 1 Si Si16 1 0.25974700 0.02332100 0.68553900 1 Si Si17 1 0.75974700 0.97667900 0.81446100 1 O O18 1 0.73951200 0.13932200 0.05369100 1 O O19 1 0.54117400 0.86151300 0.34654800 1 O O20 1 0.26048800 0.86067800 0.94630900 1 O O21 1 0.94238500 0.71189200 0.05869700 1 O O22 1 0.76048800 0.13932200 0.55369100 1 O O23 1 0.77180400 0.85600500 0.21005100 1 O O24 1 0.55761500 0.71189200 0.55869700 1 O O25 1 0.87288300 0.83306600 0.38591000 1 O O26 1 0.45882600 0.13848700 0.65345200 1 O O27 1 0.05761500 0.28810800 0.94130300 1 O O28 1 0.12711700 0.16693400 0.61409000 1 O O29 1 0.62711700 0.83306600 0.88591000 1 O O30 1 0.95882600 0.86151300 0.84654800 1 O O31 1 0.04117400 0.13848700 0.15345200 1 O O32 1 0.72819600 0.85600500 0.71005100 1 O O33 1 0.74287600 0.28579300 0.31465100 1 O O34 1 0.37288300 0.16693400 0.11409000 1 O O35 1 0.44238500 0.28810800 0.44130300 1 O O36 1 0.27180400 0.14399500 0.28994900 1 O O37 1 0.24287600 0.71420700 0.18534900 1 O O38 1 0.75712400 0.28579300 0.81465100 1 O O39 1 0.22819600 0.14399500 0.78994900 1 O O40 1 0.25712400 0.71420700 0.68534900 1 O O41 1 0.23951200 0.86067800 0.44630900 1 F F42 1 0.46117300 0.33684300 0.93871600 1 F F43 1 0.53882700 0.66315700 0.06128400 1 F F44 1 0.96117300 0.66315700 0.56128400 1 F F45 1 0.03882700 0.33684300 0.43871600 1 " 559519,mp-559519,False,0.0,-2.307961258096265,1998,"# generated using pymatgen data_Na4TiAs2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83988747 _cell_length_b 8.83988747 _cell_length_c 7.85794001 _cell_angle_alpha 89.76576310 _cell_angle_beta 89.76576310 _cell_angle_gamma 48.53079081 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4TiAs2O9 _chemical_formula_sum 'Na8 Ti2 As4 O18' _cell_volume 460.10858028 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.74504600 0.25495400 0.00000000 1 Na Na1 1 0.62577700 0.62577700 0.27869600 1 Na Na2 1 0.89285400 0.89285400 0.23838500 1 Na Na3 1 0.10714600 0.10714600 0.76161500 1 Na Na4 1 0.50000000 0.00000000 0.50000000 1 Na Na5 1 0.25495400 0.74504600 0.00000000 1 Na Na6 1 0.37422300 0.37422300 0.72130400 1 Na Na7 1 0.00000000 0.50000000 0.50000000 1 Ti Ti8 1 0.00000000 0.50000000 0.00000000 1 Ti Ti9 1 0.50000000 0.00000000 0.00000000 1 As As10 1 0.12948600 0.12948600 0.27646800 1 As As11 1 0.38769500 0.38769500 0.24013900 1 As As12 1 0.87051400 0.87051400 0.72353200 1 As As13 1 0.61230500 0.61230500 0.75986100 1 O O14 1 0.55428900 0.15852400 0.12915500 1 O O15 1 0.50767500 0.50767500 0.78399300 1 O O16 1 0.44571100 0.84147600 0.87084500 1 O O17 1 0.14085800 0.14085800 0.49040600 1 O O18 1 0.38203700 0.98248600 0.21091300 1 O O19 1 0.98248600 0.38203700 0.21091300 1 O O20 1 0.84147600 0.44571100 0.87084500 1 O O21 1 0.96542400 0.96542400 0.81693400 1 O O22 1 0.15852400 0.55428900 0.12915500 1 O O23 1 0.24183600 0.24183600 0.92980200 1 O O24 1 0.01751400 0.61796300 0.78908700 1 O O25 1 0.75816400 0.75816400 0.07019800 1 O O26 1 0.85914200 0.85914200 0.50959400 1 O O27 1 0.49232500 0.49232500 0.21600700 1 O O28 1 0.61796300 0.01751400 0.78908700 1 O O29 1 0.65603700 0.65603700 0.56313100 1 O O30 1 0.03457600 0.03457600 0.18306600 1 O O31 1 0.34396300 0.34396300 0.43686900 1 " 15293,mp-15293,False,0.0,-0.6980427500000003,1998,"# generated using pymatgen data_TmTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02628000 _cell_length_b 4.02628000 _cell_length_c 7.57948800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmTiGe _chemical_formula_sum 'Tm2 Ti2 Ge2' _cell_volume 122.87055424 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.50000000 0.34197900 1 Tm Tm1 1 0.50000000 0.00000000 0.65802100 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.24936800 1 Ge Ge5 1 0.00000000 0.50000000 0.75063200 1 " 557510,mp-557510,False,0.06606105620710956,-0.47941423242187486,1998,"# generated using pymatgen data_Cu3TeS3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48178004 _cell_length_b 5.48178004 _cell_length_c 5.48177999 _cell_angle_alpha 85.04968754 _cell_angle_beta 85.04968754 _cell_angle_gamma 85.04968686 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3TeS3Cl _chemical_formula_sum 'Cu3 Te1 S3 Cl1' _cell_volume 162.98372585 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.22924400 0.22924400 0.80402200 1 Cu Cu1 1 0.22924400 0.80402200 0.22924400 1 Cu Cu2 1 0.80402200 0.22924400 0.22924400 1 Te Te3 1 0.74759100 0.74759100 0.74759100 1 S S4 1 0.52820300 0.02858500 0.02858500 1 S S5 1 0.02858500 0.52820300 0.02858500 1 S S6 1 0.02858500 0.02858500 0.52820300 1 Cl Cl7 1 0.43185700 0.43185700 0.43185700 1 " 15297,mp-15297,False,0.0,-0.5367185944444451,1998,"# generated using pymatgen data_Hf6NiSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71897214 _cell_length_b 7.71897214 _cell_length_c 3.61915500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000116 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf6NiSb2 _chemical_formula_sum 'Hf6 Ni1 Sb2' _cell_volume 186.74834270 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.75962200 0.00000000 0.50000000 1 Hf Hf1 1 0.24037800 0.24037800 0.50000000 1 Hf Hf2 1 0.00000000 0.75962200 0.50000000 1 Hf Hf3 1 0.00000000 0.39781700 0.00000000 1 Hf Hf4 1 0.60218300 0.60218300 0.00000000 1 Hf Hf5 1 0.39781700 0.00000000 0.00000000 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Sb Sb7 1 0.33333300 0.66666700 0.50000000 1 Sb Sb8 1 0.66666700 0.33333300 0.50000000 1 " 15312,mp-15312,False,0.0,-3.3449748043478253,1998,"# generated using pymatgen data_Ca4Al6TeO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99788663 _cell_length_b 7.99788663 _cell_length_c 7.99788663 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4Al6TeO12 _chemical_formula_sum 'Ca4 Al6 Te1 O12' _cell_volume 393.82550698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.39036900 1 Ca Ca1 1 0.60963100 0.60963100 0.60963100 1 Ca Ca2 1 0.39036900 0.00000000 0.00000000 1 Ca Ca3 1 0.00000000 0.39036900 0.00000000 1 Al Al4 1 0.25000000 0.75000000 0.50000000 1 Al Al5 1 0.75000000 0.25000000 0.50000000 1 Al Al6 1 0.50000000 0.25000000 0.75000000 1 Al Al7 1 0.50000000 0.75000000 0.25000000 1 Al Al8 1 0.25000000 0.50000000 0.75000000 1 Al Al9 1 0.75000000 0.50000000 0.25000000 1 Te Te10 1 0.00000000 0.00000000 0.00000000 1 O O11 1 0.58507800 0.28566900 0.00000000 1 O O12 1 0.41492200 0.41492200 0.70059100 1 O O13 1 0.00000000 0.28566900 0.58507800 1 O O14 1 0.28566900 0.00000000 0.58507800 1 O O15 1 0.70059100 0.41492200 0.41492200 1 O O16 1 0.00000000 0.58507800 0.28566900 1 O O17 1 0.58507800 0.00000000 0.28566900 1 O O18 1 0.41492200 0.70059100 0.41492200 1 O O19 1 0.28566900 0.58507800 0.00000000 1 O O20 1 0.71433100 0.29940900 0.71433100 1 O O21 1 0.71433100 0.71433100 0.29940900 1 O O22 1 0.29940900 0.71433100 0.71433100 1 " 570042,mp-570042,False,0.0,-1.0295247999999997,1998,"# generated using pymatgen data_PrAlPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52069900 _cell_length_b 7.22506600 _cell_length_c 7.90113000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAlPt _chemical_formula_sum 'Pr4 Al4 Pt4' _cell_volume 258.06946272 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.25000000 0.52817400 0.81756600 1 Pr Pr1 1 0.25000000 0.02817400 0.68243400 1 Pr Pr2 1 0.75000000 0.97182600 0.31756600 1 Pr Pr3 1 0.75000000 0.47182600 0.18243400 1 Al Al4 1 0.25000000 0.14629500 0.06713700 1 Al Al5 1 0.75000000 0.35370500 0.56713700 1 Al Al6 1 0.25000000 0.64629500 0.43286300 1 Al Al7 1 0.75000000 0.85370500 0.93286300 1 Pt Pt8 1 0.25000000 0.78533300 0.11075700 1 Pt Pt9 1 0.25000000 0.28533300 0.38924300 1 Pt Pt10 1 0.75000000 0.71466700 0.61075700 1 Pt Pt11 1 0.75000000 0.21466700 0.88924300 1 " 1192922,mp-1192922,False,0.002704830714285844,-1.5686912222660097,1998,"# generated using pymatgen data_Cs2HgBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.50237800 _cell_length_b 8.15913700 _cell_length_c 16.57719240 _cell_angle_alpha 60.64187725 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2HgBr4 _chemical_formula_sum 'Cs8 Hg4 Br16' _cell_volume 1238.07315467 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.38193000 0.84194800 0.39895500 1 Cs Cs1 1 0.61807000 0.15805200 0.60104500 1 Cs Cs2 1 0.11807000 0.84194800 0.89895500 1 Cs Cs3 1 0.88193000 0.15805200 0.10104500 1 Cs Cs4 1 0.51587800 0.41023500 0.82909900 1 Cs Cs5 1 0.48412200 0.58976500 0.17090100 1 Cs Cs6 1 0.98412200 0.41023500 0.32909900 1 Cs Cs7 1 0.01587800 0.58976500 0.67090100 1 Hg Hg8 1 0.27703600 0.17727800 0.07586300 1 Hg Hg9 1 0.72296400 0.82272200 0.92413700 1 Hg Hg10 1 0.22296400 0.17727800 0.57586300 1 Hg Hg11 1 0.77703600 0.82272200 0.42413700 1 Br Br12 1 0.52859200 0.15550800 0.08888100 1 Br Br13 1 0.47140800 0.84449200 0.91111900 1 Br Br14 1 0.97140800 0.15550800 0.58888100 1 Br Br15 1 0.02859200 0.84449200 0.41111900 1 Br Br16 1 0.17630500 0.30464700 0.90747400 1 Br Br17 1 0.82369500 0.69535300 0.09252600 1 Br Br18 1 0.32369500 0.30464700 0.40747400 1 Br Br19 1 0.67630500 0.69535300 0.59252600 1 Br Br20 1 0.17513900 0.39701900 0.13661400 1 Br Br21 1 0.82486100 0.60298100 0.86338600 1 Br Br22 1 0.32486100 0.39701900 0.63661400 1 Br Br23 1 0.67513900 0.60298100 0.36338600 1 Br Br24 1 0.18639500 0.82938500 0.18225600 1 Br Br25 1 0.81360500 0.17061500 0.81774400 1 Br Br26 1 0.31360500 0.82938500 0.68225600 1 Br Br27 1 0.68639500 0.17061500 0.31774400 1 " 28470,mp-28470,False,0.0018763561749075564,-0.6437943207317074,1998,"# generated using pymatgen data_Ta7(Te12I5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90567300 _cell_length_b 8.17718217 _cell_length_c 27.57934786 _cell_angle_alpha 96.46707463 _cell_angle_beta 90.62340845 _cell_angle_gamma 101.52853185 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta7(Te12I5)2 _chemical_formula_sum 'Ta7 Te24 I10' _cell_volume 1515.35505734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.25025200 0.99918300 0.50012900 1 Ta Ta1 1 0.74974800 0.00081700 0.49987100 1 Ta Ta2 1 0.10924900 0.43679200 0.21476200 1 Ta Ta3 1 0.89075100 0.56320800 0.78523800 1 Ta Ta4 1 0.60950400 0.43533600 0.21463100 1 Ta Ta5 1 0.39049600 0.56466400 0.78536900 1 Ta Ta6 1 0.00000000 0.00000000 0.00000000 1 Te Te7 1 0.45448400 0.79378200 0.55210100 1 Te Te8 1 0.54551600 0.20621800 0.44789900 1 Te Te9 1 0.43997100 0.75224100 0.44839500 1 Te Te10 1 0.56002900 0.24775900 0.55160500 1 Te Te11 1 0.99302500 0.98429400 0.41606200 1 Te Te12 1 0.00697500 0.01570600 0.58393800 1 Te Te13 1 0.06555900 0.27665300 0.48419000 1 Te Te14 1 0.93444100 0.72334700 0.51581000 1 Te Te15 1 0.36738300 0.45325700 0.29841000 1 Te Te16 1 0.63261700 0.54674300 0.70159000 1 Te Te17 1 0.29380300 0.15983900 0.23044700 1 Te Te18 1 0.70619700 0.84016100 0.76955300 1 Te Te19 1 0.42467300 0.71332900 0.20043600 1 Te Te20 1 0.57532700 0.28667100 0.79956400 1 Te Te21 1 0.35377200 0.43074800 0.13069700 1 Te Te22 1 0.64622800 0.56925200 0.86930300 1 Te Te23 1 0.90504800 0.64122500 0.16251300 1 Te Te24 1 0.18555300 0.76510000 0.73219400 1 Te Te25 1 0.81444700 0.23490000 0.26780600 1 Te Te26 1 0.20156200 0.81893000 0.83431900 1 Te Te27 1 0.79843800 0.18107000 0.16568100 1 Te Te28 1 0.08072400 0.31743100 0.73366600 1 Te Te29 1 0.91927600 0.68256900 0.26633400 1 Te Te30 1 0.09495200 0.35877500 0.83748700 1 I I31 1 0.45999500 0.85177800 0.33727700 1 I I32 1 0.54000500 0.14822200 0.66272300 1 I I33 1 0.89892800 0.57637500 0.37546800 1 I I34 1 0.10107200 0.42362500 0.62453200 1 I I35 1 0.70837500 0.77272400 0.03657500 1 I I36 1 0.29162500 0.22727600 0.96342500 1 I I37 1 0.15884000 0.73644900 0.95529900 1 I I38 1 0.84116000 0.26355100 0.04470100 1 I I39 1 0.76246800 0.99078700 0.91701900 1 I I40 1 0.23753200 0.00921300 0.08298100 1 " 28471,mp-28471,False,0.0,-1.143608232767857,1998,"# generated using pymatgen data_Li3AsS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69607800 _cell_length_b 8.14443000 _cell_length_c 9.90269600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3AsS3 _chemical_formula_sum 'Li12 As4 S12' _cell_volume 540.05083995 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.11605000 0.75217200 0.11154200 1 Li Li1 1 0.88395000 0.24782800 0.61154200 1 Li Li2 1 0.38395000 0.25217200 0.11154200 1 Li Li3 1 0.61605000 0.74782800 0.61154200 1 Li Li4 1 0.35335500 0.07867400 0.81005000 1 Li Li5 1 0.64664500 0.92132600 0.31005000 1 Li Li6 1 0.44876900 0.56752600 0.27848200 1 Li Li7 1 0.55123100 0.43247400 0.77848200 1 Li Li8 1 0.05123100 0.06752600 0.27848200 1 Li Li9 1 0.94876900 0.93247400 0.77848200 1 Li Li10 1 0.14664500 0.57867400 0.81005000 1 Li Li11 1 0.85335500 0.42132600 0.31005000 1 As As12 1 0.09706500 0.75509700 0.49915700 1 As As13 1 0.90293500 0.24490300 0.99915700 1 As As14 1 0.40293500 0.25509700 0.49915700 1 As As15 1 0.59706500 0.74490300 0.99915700 1 S S16 1 0.79138900 0.65924500 0.82427300 1 S S17 1 0.20861100 0.34075500 0.32427300 1 S S18 1 0.70861100 0.15924500 0.82427300 1 S S19 1 0.29138900 0.84075500 0.32427300 1 S S20 1 0.22014000 0.31583700 0.68695600 1 S S21 1 0.77986000 0.68416300 0.18695600 1 S S22 1 0.35782800 0.54301900 0.01023900 1 S S23 1 0.64217200 0.45698100 0.51023900 1 S S24 1 0.14217200 0.04301900 0.01023900 1 S S25 1 0.85782800 0.95698100 0.51023900 1 S S26 1 0.27986000 0.81583700 0.68695600 1 S S27 1 0.72014000 0.18416300 0.18695600 1 " 28472,mp-28472,False,0.0,-0.2634354599999999,1998,"# generated using pymatgen data_Er10Ru10C19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16678269 _cell_length_b 8.16678269 _cell_length_c 10.03641125 _cell_angle_alpha 70.90534608 _cell_angle_beta 70.90534608 _cell_angle_gamma 52.65757154 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er10Ru10C19 _chemical_formula_sum 'Er10 Ru10 C19' _cell_volume 495.46786378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00029400 0.00029400 0.01068600 1 Er Er1 1 0.47818200 0.47818200 0.01078500 1 Er Er2 1 0.32307300 0.32307300 0.38664500 1 Er Er3 1 0.51080200 0.51080200 0.63598300 1 Er Er4 1 0.01611400 0.01611400 0.61928000 1 Er Er5 1 0.82144000 0.82144000 0.39992600 1 Er Er6 1 0.62571200 0.62571200 0.26212600 1 Er Er7 1 0.75130600 0.75130600 0.75986400 1 Er Er8 1 0.14191100 0.14191100 0.23580000 1 Er Er9 1 0.25477600 0.25477600 0.78491700 1 Ru Ru10 1 0.46101000 0.89365400 0.01047200 1 Ru Ru11 1 0.21966200 0.72613000 0.41687300 1 Ru Ru12 1 0.72613000 0.21966200 0.41687300 1 Ru Ru13 1 0.41785600 0.93572400 0.60382700 1 Ru Ru14 1 0.02295300 0.59768800 0.15668100 1 Ru Ru15 1 0.59768800 0.02295300 0.15668100 1 Ru Ru16 1 0.67037100 0.09679500 0.86446400 1 Ru Ru17 1 0.09679500 0.67037100 0.86446400 1 Ru Ru18 1 0.93572400 0.41785600 0.60382700 1 Ru Ru19 1 0.89365400 0.46101000 0.01047200 1 C C20 1 0.78849100 0.78849100 0.01052400 1 C C21 1 0.39196700 0.18781000 0.01068600 1 C C22 1 0.18781000 0.39196700 0.01068600 1 C C23 1 0.35461700 0.86075200 0.44421300 1 C C24 1 0.86075200 0.35461700 0.44421300 1 C C25 1 0.08519300 0.56387800 0.57725900 1 C C26 1 0.56387800 0.08519300 0.57725900 1 C C27 1 0.45881200 0.95461300 0.36855400 1 C C28 1 0.95461300 0.45881200 0.36855400 1 C C29 1 0.63619700 0.13531100 0.65254800 1 C C30 1 0.18207400 0.68772500 0.21729500 1 C C31 1 0.28563600 0.79146500 0.80388100 1 C C32 1 0.79146500 0.28563600 0.80388100 1 C C33 1 0.28566300 0.78513700 0.17602100 1 C C34 1 0.68772500 0.18207400 0.21729500 1 C C35 1 0.78513700 0.28566300 0.17602100 1 C C36 1 0.36838200 0.86827400 0.84513800 1 C C37 1 0.86827400 0.36838200 0.84513800 1 C C38 1 0.13531100 0.63619700 0.65254800 1 " 733929,mp-733929,False,0.049442980333344266,-1.9694542857777777,1998,"# generated using pymatgen data_P2H4PbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97266600 _cell_length_b 8.31890443 _cell_length_c 8.40790661 _cell_angle_alpha 105.39614377 _cell_angle_beta 110.29088490 _cell_angle_gamma 95.53994178 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2H4PbO8 _chemical_formula_sum 'P4 H8 Pb2 O16' _cell_volume 369.46154326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.68552500 0.22131000 0.80873500 1 P P1 1 0.31447500 0.77869000 0.19126500 1 P P2 1 0.01968900 0.75125700 0.66409600 1 P P3 1 0.98031100 0.24874300 0.33590400 1 H H4 1 0.78299000 0.74908400 0.38811400 1 H H5 1 0.21701000 0.25091600 0.61188600 1 H H6 1 0.79037300 0.49341300 0.55284800 1 H H7 1 0.20962700 0.50658700 0.44715200 1 H H8 1 0.80640800 0.16895900 0.58625000 1 H H9 1 0.19359200 0.83104100 0.41375000 1 H H10 1 0.55352500 0.45492000 0.77985000 1 H H11 1 0.44647500 0.54508000 0.22015000 1 Pb Pb12 1 0.69881100 0.83929200 0.94730600 1 Pb Pb13 1 0.30118900 0.16070800 0.05269400 1 O O14 1 0.95520200 0.78492900 0.47466500 1 O O15 1 0.04479800 0.21507100 0.52533500 1 O O16 1 0.25544500 0.68967700 0.70053800 1 O O17 1 0.74455500 0.31032300 0.29946200 1 O O18 1 0.00266600 0.90707900 0.80147700 1 O O19 1 0.99733400 0.09292100 0.19852300 1 O O20 1 0.55110600 0.08174400 0.85122100 1 O O21 1 0.44889400 0.91825600 0.14877900 1 O O22 1 0.79429000 0.60623100 0.63209800 1 O O23 1 0.20571000 0.39376900 0.36790200 1 O O24 1 0.65063000 0.16543100 0.60489100 1 O O25 1 0.34937000 0.83456900 0.39510900 1 O O26 1 0.94607700 0.30026100 0.92993400 1 O O27 1 0.05392300 0.69973900 0.07006600 1 O O28 1 0.49873900 0.35461300 0.80661100 1 O O29 1 0.50126100 0.64538700 0.19338900 1 " 697146,mp-697146,False,0.012929800500000255,-1.4744361739999996,1998,"# generated using pymatgen data_Zn(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96287000 _cell_length_b 5.26895900 _cell_length_c 8.26997400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(HO)2 _chemical_formula_sum 'Zn4 H8 O8' _cell_volume 216.25286135 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.94759400 0.19029300 0.86937000 1 Zn Zn1 1 0.55240600 0.80970700 0.36937000 1 Zn Zn2 1 0.44759400 0.30970700 0.13063000 1 Zn Zn3 1 0.05240600 0.69029300 0.63063000 1 H H4 1 0.63185700 0.90928000 0.70949400 1 H H5 1 0.86814300 0.09072000 0.20949400 1 H H6 1 0.13185700 0.59072000 0.29050600 1 H H7 1 0.36814300 0.40928000 0.79050600 1 H H8 1 0.80823100 0.40310900 0.41411200 1 H H9 1 0.69176900 0.59689100 0.91411200 1 H H10 1 0.30823100 0.09689100 0.58588800 1 H H11 1 0.19176900 0.90310900 0.08588800 1 O O12 1 0.85920200 0.58276800 0.42870300 1 O O13 1 0.64079800 0.41723200 0.92870300 1 O O14 1 0.35920200 0.91723200 0.57129700 1 O O15 1 0.14079800 0.08276800 0.07129700 1 O O16 1 0.79916500 0.87884100 0.77363400 1 O O17 1 0.70083500 0.12115900 0.27363400 1 O O18 1 0.29916500 0.62115900 0.22636600 1 O O19 1 0.20083500 0.37884100 0.72636600 1 " 510696,mp-510696,False,0.0,-0.36520085397877994,1998,"# generated using pymatgen data_Cs4Sn2Au7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.86849178 _cell_length_b 10.86849178 _cell_length_c 10.86849208 _cell_angle_alpha 37.71051429 _cell_angle_beta 37.71051429 _cell_angle_gamma 37.71051429 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Sn2Au7 _chemical_formula_sum 'Cs4 Sn2 Au7' _cell_volume 430.94281462 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.81318100 0.81318100 0.81318100 1 Cs Cs1 1 0.68501800 0.68501800 0.68501800 1 Cs Cs2 1 0.31498200 0.31498200 0.31498200 1 Cs Cs3 1 0.18681900 0.18681900 0.18681900 1 Sn Sn4 1 0.44949700 0.44949700 0.44949700 1 Sn Sn5 1 0.55050300 0.55050300 0.55050300 1 Au Au6 1 0.78791000 0.78791000 0.19399400 1 Au Au7 1 0.21209000 0.80600600 0.21209000 1 Au Au8 1 0.78791000 0.19399400 0.78791000 1 Au Au9 1 0.80600600 0.21209000 0.21209000 1 Au Au10 1 0.19399400 0.78791000 0.78791000 1 Au Au11 1 0.00000000 0.00000000 0.00000000 1 Au Au12 1 0.21209000 0.21209000 0.80600600 1 " 1203110,mp-1203110,False,0.0507130639473683,-0.6092747784210516,1998,"# generated using pymatgen data_CuH10C2(NCl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45351600 _cell_length_b 7.22143500 _cell_length_c 8.25591301 _cell_angle_alpha 89.66750422 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH10C2(NCl2)2 _chemical_formula_sum 'Cu2 H20 C4 N4 Cl8' _cell_volume 444.36770687 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.50000000 1 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1 H H2 1 0.05180200 0.07064300 0.68125900 1 H H3 1 0.55180200 0.42935700 0.31874100 1 H H4 1 0.94819800 0.92935700 0.31874100 1 H H5 1 0.44819800 0.57064400 0.68125900 1 H H6 1 0.98578100 0.85908700 0.75097200 1 H H7 1 0.48578100 0.64091300 0.24902800 1 H H8 1 0.01421900 0.14091300 0.24902800 1 H H9 1 0.51421900 0.35908700 0.75097200 1 H H10 1 0.84398700 0.03871700 0.76084100 1 H H11 1 0.34398700 0.46128300 0.23915900 1 H H12 1 0.15601300 0.96128300 0.23915900 1 H H13 1 0.65601300 0.53871700 0.76084100 1 H H14 1 0.04348600 0.20087700 0.94505400 1 H H15 1 0.54348600 0.29912300 0.05494600 1 H H16 1 0.95651400 0.79912300 0.05494600 1 H H17 1 0.45651400 0.70087700 0.94505400 1 H H18 1 0.19502900 0.01034300 0.93478000 1 H H19 1 0.69502900 0.48965700 0.06522000 1 H H20 1 0.80497100 0.98965700 0.06522000 1 H H21 1 0.30497100 0.51034300 0.93478000 1 C C22 1 0.05261200 0.04932000 0.93347600 1 C C23 1 0.55261200 0.45068000 0.06652400 1 C C24 1 0.94738800 0.95068000 0.06652400 1 C C25 1 0.44738800 0.54932000 0.93347600 1 N N26 1 0.97869700 0.00128900 0.77163000 1 N N27 1 0.47869700 0.49871100 0.22837000 1 N N28 1 0.02130300 0.99871100 0.22837000 1 N N29 1 0.52130300 0.50128900 0.77163000 1 Cl Cl30 1 0.54195600 0.03048200 0.77892400 1 Cl Cl31 1 0.04195600 0.46951800 0.22107600 1 Cl Cl32 1 0.45804400 0.96951800 0.22107600 1 Cl Cl33 1 0.95804400 0.53048200 0.77892400 1 Cl Cl34 1 0.79427300 0.73238000 0.45996600 1 Cl Cl35 1 0.29427300 0.76762000 0.54003400 1 Cl Cl36 1 0.20572700 0.26762000 0.54003400 1 Cl Cl37 1 0.70572700 0.23238000 0.45996600 1 " 753358,mp-753358,False,0.015898829999997588,-1.6276350006521743,1998,"# generated using pymatgen data_CoRe2(H2O3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70516300 _cell_length_b 7.00843535 _cell_length_c 7.46522053 _cell_angle_alpha 64.62132303 _cell_angle_beta 69.06287608 _cell_angle_gamma 71.24650092 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoRe2(H2O3)4 _chemical_formula_sum 'Co1 Re2 H8 O12' _cell_volume 290.07782295 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.00000000 0.00000000 1 Re Re1 1 0.08438500 0.32353600 0.29107900 1 Re Re2 1 0.91561500 0.67646400 0.70892100 1 H H3 1 0.38987500 0.69800700 0.35796400 1 H H4 1 0.68254800 0.01241800 0.27561900 1 H H5 1 0.37656500 0.40574000 0.75041900 1 H H6 1 0.74592300 0.19969000 0.05733800 1 H H7 1 0.25407700 0.80031000 0.94266200 1 H H8 1 0.62343500 0.59426000 0.24958100 1 H H9 1 0.31745200 0.98758200 0.72438100 1 H H10 1 0.61012500 0.30199300 0.64203600 1 O O11 1 0.20798200 0.11485900 0.19049400 1 O O12 1 0.13194900 0.56957700 0.09879400 1 O O13 1 0.19752800 0.27126800 0.48933400 1 O O14 1 0.19921000 0.66914700 0.61284100 1 O O15 1 0.67819700 0.07188800 0.13243900 1 O O16 1 0.48962300 0.70018700 0.22278600 1 O O17 1 0.51037700 0.29981300 0.77721400 1 O O18 1 0.32180300 0.92811200 0.86756100 1 O O19 1 0.80079000 0.33085300 0.38715900 1 O O20 1 0.80247200 0.72873200 0.51066600 1 O O21 1 0.86805100 0.43042300 0.90120600 1 O O22 1 0.79201800 0.88514100 0.80950600 1 " 569603,mp-569603,False,0.0,-0.756654069318182,1998,"# generated using pymatgen data_BaCa4(CuN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28299200 _cell_length_b 8.28299200 _cell_length_c 12.51500500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCa4(CuN2)2 _chemical_formula_sum 'Ba4 Ca16 Cu8 N16' _cell_volume 858.62891829 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.65549800 1 Ba Ba1 1 0.00000000 0.50000000 0.84450200 1 Ba Ba2 1 0.50000000 0.00000000 0.15549800 1 Ba Ba3 1 0.00000000 0.50000000 0.34450200 1 Ca Ca4 1 0.16684100 0.88097800 0.41270100 1 Ca Ca5 1 0.88097800 0.83315900 0.58729900 1 Ca Ca6 1 0.33315900 0.61902200 0.58729900 1 Ca Ca7 1 0.83315900 0.11902200 0.41270100 1 Ca Ca8 1 0.16684100 0.11902200 0.91270100 1 Ca Ca9 1 0.33315900 0.38097800 0.08729900 1 Ca Ca10 1 0.38097800 0.66684100 0.91270100 1 Ca Ca11 1 0.83315900 0.88097800 0.91270100 1 Ca Ca12 1 0.88097800 0.16684100 0.08729900 1 Ca Ca13 1 0.61902200 0.33315900 0.91270100 1 Ca Ca14 1 0.61902200 0.66684100 0.41270100 1 Ca Ca15 1 0.66684100 0.38097800 0.58729900 1 Ca Ca16 1 0.11902200 0.16684100 0.58729900 1 Ca Ca17 1 0.38097800 0.33315900 0.41270100 1 Ca Ca18 1 0.66684100 0.61902200 0.08729900 1 Ca Ca19 1 0.11902200 0.83315900 0.08729900 1 Cu Cu20 1 0.15303600 0.15303600 0.25000000 1 Cu Cu21 1 0.65303600 0.34696400 0.25000000 1 Cu Cu22 1 0.15303600 0.84696400 0.75000000 1 Cu Cu23 1 0.84696400 0.84696400 0.25000000 1 Cu Cu24 1 0.84696400 0.15303600 0.75000000 1 Cu Cu25 1 0.65303600 0.65303600 0.75000000 1 Cu Cu26 1 0.34696400 0.65303600 0.25000000 1 Cu Cu27 1 0.34696400 0.34696400 0.75000000 1 N N28 1 0.87440300 0.18052000 0.89690900 1 N N29 1 0.31948000 0.37440300 0.89690900 1 N N30 1 0.62559700 0.68052000 0.60309100 1 N N31 1 0.18052000 0.12559700 0.10309100 1 N N32 1 0.31948000 0.62559700 0.39690900 1 N N33 1 0.18052000 0.87440300 0.60309100 1 N N34 1 0.68052000 0.62559700 0.89690900 1 N N35 1 0.81948000 0.12559700 0.60309100 1 N N36 1 0.81948000 0.87440300 0.10309100 1 N N37 1 0.12559700 0.18052000 0.39690900 1 N N38 1 0.87440300 0.81948000 0.39690900 1 N N39 1 0.68052000 0.37440300 0.39690900 1 N N40 1 0.62559700 0.31948000 0.10309100 1 N N41 1 0.12559700 0.81948000 0.89690900 1 N N42 1 0.37440300 0.31948000 0.60309100 1 N N43 1 0.37440300 0.68052000 0.10309100 1 " 559119,mp-559119,False,0.04871700058333328,-1.2800649031250007,1998,"# generated using pymatgen data_IN2O4F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99416700 _cell_length_b 8.05037451 _cell_length_c 9.95786973 _cell_angle_alpha 110.37744234 _cell_angle_beta 97.75929109 _cell_angle_gamma 90.44747445 _symmetry_Int_Tables_number 1 _chemical_formula_structural IN2O4F5 _chemical_formula_sum 'I2 N4 O8 F10' _cell_volume 371.21621565 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.96678700 0.81734000 0.19928700 1 I I1 1 0.03321300 0.18266000 0.80071300 1 N N2 1 0.57723400 0.38833700 0.33279200 1 N N3 1 0.11818700 0.28852900 0.48632000 1 N N4 1 0.42276600 0.61166300 0.66720800 1 N N5 1 0.88181300 0.71147100 0.51368000 1 O O6 1 0.93687800 0.17400600 0.47342500 1 O O7 1 0.06312200 0.82599400 0.52657500 1 O O8 1 0.46893900 0.66146900 0.78830700 1 O O9 1 0.53106100 0.33853100 0.21169300 1 O O10 1 0.13437500 0.35426400 0.38963400 1 O O11 1 0.86562500 0.64573600 0.61036600 1 O O12 1 0.29287300 0.34019400 0.60346200 1 O O13 1 0.70712700 0.65980600 0.39653800 1 F F14 1 0.10527400 0.75112500 0.02464600 1 F F15 1 0.32471400 0.34681400 0.91883200 1 F F16 1 0.15842600 0.61686800 0.21601800 1 F F17 1 0.69191500 0.04050500 0.73160600 1 F F18 1 0.81038100 0.99474700 0.12803400 1 F F19 1 0.30808500 0.95949500 0.26839400 1 F F20 1 0.18961900 0.00525300 0.87196600 1 F F21 1 0.67528600 0.65318600 0.08116800 1 F F22 1 0.89472600 0.24887500 0.97535400 1 F F23 1 0.84157400 0.38313200 0.78398200 1 " 5735,mp-5735,False,0.09176680975000018,-3.124057597,1998,"# generated using pymatgen data_BaTbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27280429 _cell_length_b 6.27280429 _cell_length_c 6.27280429 _cell_angle_alpha 120.41192331 _cell_angle_beta 119.62254494 _cell_angle_gamma 89.97151235 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbO3 _chemical_formula_sum 'Ba2 Tb2 O6' _cell_volume 174.47420787 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.73909700 0.25000000 0.48909700 1 Ba Ba1 1 0.26090300 0.75000000 0.51090300 1 Tb Tb2 1 0.50000000 0.50000000 0.00000000 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.29792500 0.29792500 0.50000000 1 O O5 1 0.70207500 0.20207500 0.00000000 1 O O6 1 0.70207500 0.70207500 0.50000000 1 O O7 1 0.29792500 0.79792500 0.00000000 1 O O8 1 0.83276800 0.75000000 0.08276800 1 O O9 1 0.16723200 0.25000000 0.91723200 1 " 1200042,mp-1200042,False,0.2473028283999943,-1.9027004047172413,1998,"# generated using pymatgen data_MnGa2P3H4NO14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37774177 _cell_length_b 8.37774177 _cell_length_c 9.14422902 _cell_angle_alpha 75.71328158 _cell_angle_beta 75.71328158 _cell_angle_gamma 74.81906229 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnGa2P3H4NO14 _chemical_formula_sum 'Mn2 Ga4 P6 H8 N2 O28' _cell_volume 588.75462890 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.22794000 0.77206000 0.75000000 1 Mn Mn1 1 0.77206000 0.22794000 0.25000000 1 Ga Ga2 1 0.60187000 0.75412100 0.93675300 1 Ga Ga3 1 0.24587900 0.39813000 0.56324700 1 Ga Ga4 1 0.39813000 0.24587900 0.06324700 1 Ga Ga5 1 0.75412100 0.60187000 0.43675300 1 P P6 1 0.50518600 0.49481400 0.25000000 1 P P7 1 0.49481400 0.50518600 0.75000000 1 P P8 1 0.66491200 0.91947400 0.17977700 1 P P9 1 0.08052600 0.33508800 0.32022300 1 P P10 1 0.33508800 0.08052600 0.82022300 1 P P11 1 0.91947400 0.66491200 0.67977700 1 H H12 1 0.27105500 0.03283400 0.49598700 1 H H13 1 0.96716600 0.72894500 0.00401300 1 H H14 1 0.72894500 0.96716600 0.50401300 1 H H15 1 0.03283400 0.27105500 0.99598700 1 H H16 1 0.41798300 0.87943800 0.44465500 1 H H17 1 0.12056200 0.58201700 0.05534500 1 H H18 1 0.58201800 0.12056200 0.55534500 1 H H19 1 0.87943800 0.41798300 0.94465500 1 N N20 1 0.86341200 0.13658800 0.75000000 1 N N21 1 0.13658800 0.86341200 0.25000000 1 O O22 1 0.47652300 0.64002700 0.11372900 1 O O23 1 0.35997300 0.52347700 0.38627100 1 O O24 1 0.52347700 0.35997300 0.88627100 1 O O25 1 0.64002700 0.47652300 0.61372900 1 O O26 1 0.20314200 0.98508600 0.81585200 1 O O27 1 0.01491400 0.79685800 0.68414800 1 O O28 1 0.79685800 0.01491400 0.18414800 1 O O29 1 0.98508600 0.20314200 0.31585200 1 O O30 1 0.46298500 0.67995400 0.80036000 1 O O31 1 0.32004600 0.53701500 0.69964000 1 O O32 1 0.53701500 0.32004600 0.19964000 1 O O33 1 0.67995400 0.46298500 0.30036000 1 O O34 1 0.31693100 0.91047700 0.52187600 1 O O35 1 0.08952300 0.68306900 0.97812400 1 O O36 1 0.68306900 0.08952300 0.47812400 1 O O37 1 0.91047700 0.31693100 0.02187600 1 O O38 1 0.73723800 0.81846900 0.04816700 1 O O39 1 0.18153100 0.26276200 0.45183300 1 O O40 1 0.26276200 0.18153100 0.95183300 1 O O41 1 0.81846900 0.73723800 0.54816700 1 O O42 1 0.51028900 0.96766800 0.84034500 1 O O43 1 0.03233200 0.48971100 0.65965500 1 O O44 1 0.48971100 0.03233200 0.15965500 1 O O45 1 0.96766800 0.51028900 0.34034500 1 O O46 1 0.79411200 0.62240700 0.83554800 1 O O47 1 0.37759300 0.20588800 0.66445200 1 O O48 1 0.20588800 0.37759300 0.16445200 1 O O49 1 0.62240700 0.79411200 0.33554800 1 " 9343,mp-9343,False,0.2337344933333334,-0.40929218388888855,1998,"# generated using pymatgen data_ErAgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32729695 _cell_length_b 7.32729695 _cell_length_c 4.09651800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999055 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAgGe _chemical_formula_sum 'Er3 Ag3 Ge3' _cell_volume 190.47286996 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.60356400 0.00000000 1 Er Er1 1 0.39643600 0.39643600 0.00000000 1 Er Er2 1 0.60356400 0.00000000 0.00000000 1 Ag Ag3 1 0.66666700 0.33333300 0.50000000 1 Ag Ag4 1 0.00000000 0.00000000 0.00000000 1 Ag Ag5 1 0.33333300 0.66666700 0.50000000 1 Ge Ge6 1 0.73181900 0.73181900 0.50000000 1 Ge Ge7 1 0.26818100 0.00000000 0.50000000 1 Ge Ge8 1 0.00000000 0.26818100 0.50000000 1 " 30018,mp-30018,False,0.0,-1.3634344278571422,1998,"# generated using pymatgen data_Rb2ZnI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35640400 _cell_length_b 7.93803000 _cell_length_c 10.53940515 _cell_angle_alpha 70.77774275 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2ZnI4 _chemical_formula_sum 'Rb4 Zn2 I8' _cell_volume 660.13778125 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.78754200 0.41729900 1 Rb Rb1 1 0.75000000 0.21245800 0.58270100 1 Rb Rb2 1 0.75000000 0.29923600 0.03958800 1 Rb Rb3 1 0.25000000 0.70076400 0.96041200 1 Zn Zn4 1 0.75000000 0.70061300 0.21370000 1 Zn Zn5 1 0.25000000 0.29938700 0.78630000 1 I I6 1 0.25000000 0.13079400 0.04924400 1 I I7 1 0.75000000 0.86920600 0.95075600 1 I I8 1 0.25000000 0.08139100 0.64402500 1 I I9 1 0.75000000 0.91860900 0.35597500 1 I I10 1 0.99847100 0.51338100 0.72530400 1 I I11 1 0.49847100 0.48661900 0.27469600 1 I I12 1 0.00152900 0.48661900 0.27469600 1 I I13 1 0.50152900 0.51338100 0.72530400 1 " 557438,mp-557438,False,0.04029871631579596,-3.1209662731578955,1998,"# generated using pymatgen data_Sm2Ti3(BiO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.76935264 _cell_length_b 16.76935264 _cell_length_c 16.76935264 _cell_angle_alpha 166.90949088 _cell_angle_beta 166.90949088 _cell_angle_gamma 18.55349318 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Ti3(BiO6)2 _chemical_formula_sum 'Sm2 Ti3 Bi2 O12' _cell_volume 241.88514574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.06582400 0.06582400 0.00000000 1 Sm Sm1 1 0.93417600 0.93417600 0.00000000 1 Ti Ti2 1 0.37299100 0.37299100 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Ti Ti4 1 0.62700900 0.62700900 0.00000000 1 Bi Bi5 1 0.21096600 0.21096600 0.00000000 1 Bi Bi6 1 0.78903400 0.78903400 0.00000000 1 O O7 1 0.68115000 0.68115000 0.00000000 1 O O8 1 0.61349200 0.11349200 0.50000000 1 O O9 1 0.75000000 0.25000000 0.50000000 1 O O10 1 0.25000000 0.75000000 0.50000000 1 O O11 1 0.50000000 0.00000000 0.50000000 1 O O12 1 0.11349200 0.61349200 0.50000000 1 O O13 1 0.38650800 0.88650800 0.50000000 1 O O14 1 0.88650800 0.38650800 0.50000000 1 O O15 1 0.31885000 0.31885000 0.00000000 1 O O16 1 0.55863400 0.55863400 0.00000000 1 O O17 1 0.44136600 0.44136600 0.00000000 1 O O18 1 0.00000000 0.50000000 0.50000000 1 " 1200076,mp-1200076,False,0.007490127692306281,-2.1949636596153845,1998,"# generated using pymatgen data_Cr2XeF10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91576100 _cell_length_b 9.54503586 _cell_length_c 10.83094368 _cell_angle_alpha 104.20815244 _cell_angle_beta 98.35392413 _cell_angle_gamma 88.11725129 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2XeF10 _chemical_formula_sum 'Cr8 Xe4 F40' _cell_volume 884.04710116 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.21826300 0.91588200 0.37558600 1 Cr Cr1 1 0.78173700 0.08411800 0.62441400 1 Cr Cr2 1 0.29121000 0.75070600 0.02653100 1 Cr Cr3 1 0.70879000 0.24929400 0.97346900 1 Cr Cr4 1 0.41769800 0.66171000 0.71102300 1 Cr Cr5 1 0.58230200 0.33829000 0.28897700 1 Cr Cr6 1 0.39991300 0.25776300 0.55823400 1 Cr Cr7 1 0.60008700 0.74223700 0.44176600 1 Xe Xe8 1 0.07729900 0.51652700 0.27820100 1 Xe Xe9 1 0.92270100 0.48347300 0.72179900 1 Xe Xe10 1 0.19805800 0.11843000 0.93490200 1 Xe Xe11 1 0.80194200 0.88157000 0.06509800 1 F F12 1 0.07832200 0.30030300 0.24066800 1 F F13 1 0.92167800 0.69969700 0.75933200 1 F F14 1 0.06993800 0.75542500 0.32029400 1 F F15 1 0.93006200 0.24457500 0.67970600 1 F F16 1 0.08124600 0.02557700 0.31150400 1 F F17 1 0.91875400 0.97442300 0.68849600 1 F F18 1 0.36578300 0.07161500 0.42902300 1 F F19 1 0.63421700 0.92838500 0.57097700 1 F F20 1 0.37586500 0.78345400 0.42015100 1 F F21 1 0.62413500 0.21654600 0.57984900 1 F F22 1 0.16822300 0.95040000 0.53065200 1 F F23 1 0.83177700 0.04960000 0.46934800 1 F F24 1 0.28433600 0.85640300 0.20836700 1 F F25 1 0.71566400 0.14359700 0.79163300 1 F F26 1 0.10815900 0.67223100 0.01921700 1 F F27 1 0.89184100 0.32776900 0.98078300 1 F F28 1 0.40321700 0.61581500 0.07624200 1 F F29 1 0.59678300 0.38418500 0.92375800 1 F F30 1 0.43530700 0.87356700 0.02243700 1 F F31 1 0.56469300 0.12643300 0.97756300 1 F F32 1 0.15111600 0.90921900 0.96929000 1 F F33 1 0.84888400 0.09078100 0.03071000 1 F F34 1 0.22439100 0.31544800 0.90319200 1 F F35 1 0.77560900 0.68455200 0.09680800 1 F F36 1 0.29336100 0.65632200 0.84480900 1 F F37 1 0.70663900 0.34367800 0.15519100 1 F F38 1 0.58862700 0.65555700 0.81831800 1 F F39 1 0.41137300 0.34444300 0.18168200 1 F F40 1 0.54667100 0.65853200 0.57422400 1 F F41 1 0.45332900 0.34146800 0.42577600 1 F F42 1 0.25339600 0.61264800 0.59265000 1 F F43 1 0.74660400 0.38735200 0.40735000 1 F F44 1 0.39857800 0.85010600 0.73754600 1 F F45 1 0.60142200 0.14989400 0.26245400 1 F F46 1 0.44266100 0.43899200 0.67794000 1 F F47 1 0.55733900 0.56100800 0.32206000 1 F F48 1 0.38980100 0.17162000 0.68231400 1 F F49 1 0.61019900 0.82838000 0.31768600 1 F F50 1 0.20700700 0.29956300 0.52643200 1 F F51 1 0.79299300 0.70043700 0.47356800 1 " 574070,mp-574070,False,0.0,-0.1915473960941643,1998,"# generated using pymatgen data_Cs4Pb9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.21362400 _cell_length_b 10.35254500 _cell_length_c 17.76213237 _cell_angle_alpha 64.81073073 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Pb9 _chemical_formula_sum 'Cs16 Pb36' _cell_volume 2531.50476823 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.72975900 0.36659500 0.12042800 1 Cs Cs1 1 0.45986800 0.22966900 0.51424400 1 Cs Cs2 1 0.93110700 0.73048700 0.65983800 1 Cs Cs3 1 0.54013200 0.77033100 0.48575600 1 Cs Cs4 1 0.27101700 0.80547000 0.09178700 1 Cs Cs5 1 0.77024100 0.36659500 0.62042800 1 Cs Cs6 1 0.95986800 0.77033100 0.98575600 1 Cs Cs7 1 0.77101700 0.19453000 0.40821300 1 Cs Cs8 1 0.43110700 0.26951300 0.84016200 1 Cs Cs9 1 0.72898300 0.19453000 0.90821300 1 Cs Cs10 1 0.22898300 0.80547000 0.59178700 1 Cs Cs11 1 0.56889300 0.73048700 0.15983800 1 Cs Cs12 1 0.27024100 0.63340500 0.87957200 1 Cs Cs13 1 0.06889300 0.26951300 0.34016200 1 Cs Cs14 1 0.22975900 0.63340500 0.37957200 1 Cs Cs15 1 0.04013200 0.22966900 0.01424400 1 Pb Pb16 1 0.71369900 0.59969400 0.36552900 1 Pb Pb17 1 0.98872800 0.17654200 0.60245800 1 Pb Pb18 1 0.21369900 0.40030600 0.13447100 1 Pb Pb19 1 0.60314000 0.05003100 0.75493500 1 Pb Pb20 1 0.28630100 0.40030600 0.63447100 1 Pb Pb21 1 0.92144800 0.54144400 0.40550700 1 Pb Pb22 1 0.01127200 0.82345800 0.39754200 1 Pb Pb23 1 0.00588600 0.79808800 0.22428400 1 Pb Pb24 1 0.80263000 0.94152700 0.77352400 1 Pb Pb25 1 0.17797700 0.07057500 0.86896000 1 Pb Pb26 1 0.32202300 0.07057500 0.36896000 1 Pb Pb27 1 0.39686000 0.94996900 0.24506500 1 Pb Pb28 1 0.30263000 0.05847300 0.72647600 1 Pb Pb29 1 0.42144800 0.45855600 0.09449300 1 Pb Pb30 1 0.67797700 0.92942500 0.63104000 1 Pb Pb31 1 0.99411400 0.20191200 0.77571600 1 Pb Pb32 1 0.07855200 0.45855600 0.59449300 1 Pb Pb33 1 0.78630100 0.59969400 0.86552900 1 Pb Pb34 1 0.82202300 0.92942500 0.13104000 1 Pb Pb35 1 0.84498800 0.59526700 0.22731000 1 Pb Pb36 1 0.57855200 0.54144400 0.90550700 1 Pb Pb37 1 0.89686000 0.05003100 0.25493500 1 Pb Pb38 1 0.69737000 0.94152700 0.27352400 1 Pb Pb39 1 0.51127200 0.17654200 0.10245800 1 Pb Pb40 1 0.49411400 0.79808800 0.72428400 1 Pb Pb41 1 0.19737000 0.05847300 0.22647600 1 Pb Pb42 1 0.69041700 0.79135400 0.93973100 1 Pb Pb43 1 0.30958300 0.20864600 0.06026900 1 Pb Pb44 1 0.65501200 0.59526700 0.72731000 1 Pb Pb45 1 0.80958300 0.79135400 0.43973100 1 Pb Pb46 1 0.50588600 0.20191200 0.27571600 1 Pb Pb47 1 0.34498800 0.40473300 0.27269000 1 Pb Pb48 1 0.10314000 0.94996900 0.74506500 1 Pb Pb49 1 0.15501200 0.40473300 0.77269000 1 Pb Pb50 1 0.48872800 0.82345800 0.89754200 1 Pb Pb51 1 0.19041700 0.20864600 0.56026900 1 " 4395,mp-4395,False,0.004541928777777926,-0.7251956166666668,1998,"# generated using pymatgen data_TbScGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36418597 _cell_length_b 8.36418597 _cell_length_c 8.36418597 _cell_angle_alpha 150.54720293 _cell_angle_beta 150.54720293 _cell_angle_gamma 42.13875749 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbScGe _chemical_formula_sum 'Tb2 Sc2 Ge2' _cell_volume 141.13796643 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.67674100 0.67674100 0.00000000 1 Tb Tb1 1 0.32325900 0.32325900 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.50000000 1 Sc Sc3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.12825500 0.12825500 0.00000000 1 Ge Ge5 1 0.87174500 0.87174500 0.00000000 1 " 557464,mp-557464,False,0.032618202625009474,-1.1309950497343748,1998,"# generated using pymatgen data_MoSeCl7O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.17154400 _cell_length_b 8.57027856 _cell_length_c 9.98508401 _cell_angle_alpha 89.61958062 _cell_angle_beta 113.03357790 _cell_angle_gamma 108.55392259 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoSeCl7O _chemical_formula_sum 'Mo2 Se2 Cl14 O2' _cell_volume 604.48948392 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.17362600 0.34709500 0.38801000 1 Mo Mo1 1 0.82637400 0.65290500 0.61199000 1 Se Se2 1 0.50422500 0.75584400 0.21958000 1 Se Se3 1 0.49577500 0.24415600 0.78042000 1 Cl Cl4 1 0.77213500 0.84394700 0.19348400 1 Cl Cl5 1 0.12054300 0.23370100 0.15633600 1 Cl Cl6 1 0.39113900 0.50898400 0.62696500 1 Cl Cl7 1 0.67175000 0.38161700 0.00397200 1 Cl Cl8 1 0.56975800 0.01784600 0.81518400 1 Cl Cl9 1 0.29684700 0.12874400 0.48138700 1 Cl Cl10 1 0.81558800 0.38945000 0.70063100 1 Cl Cl11 1 0.43024200 0.98215400 0.18481600 1 Cl Cl12 1 0.22786500 0.15605300 0.80651600 1 Cl Cl13 1 0.32825000 0.61838300 0.99602800 1 Cl Cl14 1 0.70315300 0.87125600 0.51861300 1 Cl Cl15 1 0.87945700 0.76629900 0.84366400 1 Cl Cl16 1 0.60886100 0.49101600 0.37303500 1 Cl Cl17 1 0.18441200 0.61055000 0.29936900 1 O O18 1 0.95985800 0.28254600 0.39548800 1 O O19 1 0.04014200 0.71745400 0.60451200 1 " 735194,mp-735194,False,0.779461543124981,-1.339639536282051,1998,"# generated using pymatgen data_VZn2P4N3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.67974162 _cell_length_b 10.67974162 _cell_length_c 15.72030040 _cell_angle_alpha 60.11498658 _cell_angle_beta 60.11498658 _cell_angle_gamma 27.85440381 _symmetry_Int_Tables_number 1 _chemical_formula_structural VZn2P4N3O16 _chemical_formula_sum 'V2 Zn4 P8 N6 O32' _cell_volume 718.93067950 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.00000000 0.00000000 0.50000000 1 Zn Zn2 1 0.71508300 0.61337400 0.10874400 1 Zn Zn3 1 0.38662600 0.28491700 0.39125600 1 Zn Zn4 1 0.28491700 0.38662600 0.89125600 1 Zn Zn5 1 0.61337400 0.71508300 0.60874400 1 P P6 1 0.78145600 0.89139400 0.01173700 1 P P7 1 0.10860600 0.21854400 0.48826300 1 P P8 1 0.21854400 0.10860600 0.98826300 1 P P9 1 0.89139400 0.78145600 0.51173700 1 P P10 1 0.57166200 0.56575300 0.34772600 1 P P11 1 0.43424700 0.42833800 0.15227400 1 P P12 1 0.42833800 0.43424700 0.65227400 1 P P13 1 0.56575300 0.57166200 0.84772600 1 N N14 1 0.23903600 0.15679500 0.23305600 1 N N15 1 0.84320500 0.76096400 0.26694400 1 N N16 1 0.76096400 0.84320500 0.76694400 1 N N17 1 0.15679500 0.23903600 0.73305600 1 N N18 1 0.03829300 0.96170700 0.25000000 1 N N19 1 0.96170700 0.03829300 0.75000000 1 O O20 1 0.92008500 0.88020900 0.03354500 1 O O21 1 0.11979100 0.07991500 0.46645500 1 O O22 1 0.07991500 0.11979100 0.96645500 1 O O23 1 0.88020900 0.92008500 0.53354500 1 O O24 1 0.79708900 0.26011400 0.38927100 1 O O25 1 0.73988600 0.20291100 0.11072900 1 O O26 1 0.20291100 0.73988600 0.61072900 1 O O27 1 0.26011400 0.79708900 0.88927100 1 O O28 1 0.30129100 0.72569200 0.41774100 1 O O29 1 0.27430800 0.69870900 0.08225900 1 O O30 1 0.69870900 0.27430800 0.58225900 1 O O31 1 0.72569200 0.30129100 0.91774100 1 O O32 1 0.78575000 0.73559300 0.10256900 1 O O33 1 0.26440700 0.21425000 0.39743100 1 O O34 1 0.21425000 0.26440700 0.89743100 1 O O35 1 0.73559300 0.78575000 0.60256900 1 O O36 1 0.50876600 0.80989100 0.00698300 1 O O37 1 0.19010900 0.49123400 0.49301700 1 O O38 1 0.49123400 0.19010900 0.99301700 1 O O39 1 0.80989100 0.50876600 0.50698300 1 O O40 1 0.06042200 0.24091400 0.08138800 1 O O41 1 0.75908600 0.93957800 0.41861200 1 O O42 1 0.93957800 0.75908600 0.91861200 1 O O43 1 0.24091400 0.06042200 0.58138800 1 O O44 1 0.54257400 0.62591100 0.24293500 1 O O45 1 0.37408900 0.45742600 0.25706500 1 O O46 1 0.45742600 0.37408900 0.75706500 1 O O47 1 0.62591100 0.54257400 0.74293500 1 O O48 1 0.64037500 0.64913600 0.34359400 1 O O49 1 0.35086400 0.35962500 0.15640600 1 O O50 1 0.35962500 0.35086400 0.65640600 1 O O51 1 0.64913600 0.64037500 0.84359400 1 " 1193055,mp-1193055,False,0.0028259034188033993,-0.25986829333333333,1998,"# generated using pymatgen data_Ca13Al14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.12885968 _cell_length_b 9.12885968 _cell_length_c 9.68928035 _cell_angle_alpha 74.85216155 _cell_angle_beta 74.85216155 _cell_angle_gamma 65.29638678 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca13Al14 _chemical_formula_sum 'Ca13 Al14' _cell_volume 697.34795931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.94312700 0.34925000 0.63458300 1 Ca Ca1 1 0.34925000 0.94312700 0.63458300 1 Ca Ca2 1 0.05687300 0.65075000 0.36541700 1 Ca Ca3 1 0.65075000 0.05687300 0.36541700 1 Ca Ca4 1 0.08088700 0.64317300 0.77284000 1 Ca Ca5 1 0.64317300 0.08088700 0.77284000 1 Ca Ca6 1 0.91911300 0.35682700 0.22716000 1 Ca Ca7 1 0.35682700 0.91911300 0.22716000 1 Ca Ca8 1 0.19679700 0.19679700 0.91586200 1 Ca Ca9 1 0.80320300 0.80320300 0.08413800 1 Ca Ca10 1 0.50297500 0.50297500 0.79688400 1 Ca Ca11 1 0.49702500 0.49702500 0.20311600 1 Ca Ca12 1 0.00000000 0.00000000 0.50000000 1 Al Al13 1 0.79514200 0.52287100 0.91717100 1 Al Al14 1 0.52287100 0.79514200 0.91717100 1 Al Al15 1 0.20485800 0.47712900 0.08282900 1 Al Al16 1 0.47712900 0.20485800 0.08282900 1 Al Al17 1 0.00209600 0.00209600 0.84208500 1 Al Al18 1 0.99790400 0.99790400 0.15791500 1 Al Al19 1 0.25992500 0.25992500 0.34288100 1 Al Al20 1 0.74007500 0.74007500 0.65711900 1 Al Al21 1 0.33937000 0.33937000 0.56906800 1 Al Al22 1 0.66063000 0.66063000 0.43093200 1 Al Al23 1 0.64635200 0.35364800 0.50000000 1 Al Al24 1 0.35364800 0.64635200 0.50000000 1 Al Al25 1 0.77506000 0.22494000 0.00000000 1 Al Al26 1 0.22494000 0.77506000 0.00000000 1 " 559122,mp-559122,False,0.0007129556249996227,-2.184234823125001,1998,"# generated using pymatgen data_WO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70435600 _cell_length_b 7.70435600 _cell_length_c 3.89855200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WO3 _chemical_formula_sum 'W4 O12' _cell_volume 231.40674628 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.74016900 0.24016900 0.03588200 1 W W1 1 0.25983100 0.75983100 0.03588200 1 W W2 1 0.75983100 0.74016900 0.96411800 1 W W3 1 0.24016900 0.25983100 0.96411800 1 O O4 1 0.74455900 0.24455900 0.50774000 1 O O5 1 0.24455900 0.25544100 0.49226000 1 O O6 1 0.25544100 0.75544100 0.50774000 1 O O7 1 0.75544100 0.74455900 0.49226000 1 O O8 1 0.25016600 0.00420000 0.00113400 1 O O9 1 0.24983400 0.50420000 0.99886600 1 O O10 1 0.99580000 0.25016600 0.99886600 1 O O11 1 0.74983400 0.99580000 0.00113400 1 O O12 1 0.00420000 0.74983400 0.99886600 1 O O13 1 0.49580000 0.24983400 0.00113400 1 O O14 1 0.50420000 0.75016600 0.00113400 1 O O15 1 0.75016600 0.49580000 0.99886600 1 " 697144,mp-697144,False,0.0,-0.411356331875,1998,"# generated using pymatgen data_RbH2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22672800 _cell_length_b 4.88270200 _cell_length_c 6.46361511 _cell_angle_alpha 81.49359282 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbH2N _chemical_formula_sum 'Rb2 H4 N2' _cell_volume 131.92770397 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.80464600 0.29560400 1 Rb Rb1 1 0.25000000 0.19535400 0.70439600 1 H H2 1 0.56170900 0.65612800 0.84591300 1 H H3 1 0.06170900 0.34387200 0.15408700 1 H H4 1 0.43829100 0.34387200 0.15408700 1 H H5 1 0.93829100 0.65612800 0.84591300 1 N N6 1 0.75000000 0.73630700 0.75415000 1 N N7 1 0.25000000 0.26369300 0.24585000 1 " 697136,mp-697136,False,0.010380491500002975,-1.9997397830000003,1998,"# generated using pymatgen data_Be(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58687000 _cell_length_b 4.68564200 _cell_length_c 6.99671800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be(HO)2 _chemical_formula_sum 'Be4 H8 O8' _cell_volume 150.37647689 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.96034600 0.20648800 0.87299200 1 Be Be1 1 0.53965400 0.79351200 0.37299200 1 Be Be2 1 0.46034600 0.29351200 0.12700800 1 Be Be3 1 0.03965400 0.70648800 0.62700800 1 H H4 1 0.72021400 0.59277600 0.93618400 1 H H5 1 0.77978600 0.40722400 0.43618400 1 H H6 1 0.22021400 0.90722400 0.06381600 1 H H7 1 0.27978600 0.09277600 0.56381600 1 H H8 1 0.64778200 0.93039300 0.71418400 1 H H9 1 0.85221800 0.06960700 0.21418400 1 H H10 1 0.14778200 0.56960700 0.28581600 1 H H11 1 0.35221800 0.43039300 0.78581600 1 O O12 1 0.82612100 0.61037700 0.44705900 1 O O13 1 0.67387900 0.38962300 0.94705900 1 O O14 1 0.32612100 0.88962300 0.55294100 1 O O15 1 0.17387900 0.11037700 0.05294100 1 O O16 1 0.84711100 0.91789500 0.76719900 1 O O17 1 0.65288900 0.08210500 0.26719900 1 O O18 1 0.34711100 0.58210500 0.23280100 1 O O19 1 0.15288900 0.41789500 0.73280100 1 " 697135,mp-697135,False,0.04597777333333353,-0.27046368437499996,1998,"# generated using pymatgen data_H2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83753076 _cell_length_b 8.83753076 _cell_length_c 8.83753076 _cell_angle_alpha 118.69031851 _cell_angle_beta 118.69031851 _cell_angle_gamma 92.28380992 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2S _chemical_formula_sum 'H16 S8' _cell_volume 497.29941773 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.12619200 0.83121300 0.85965000 1 H H1 1 0.62619200 0.76654200 0.29497900 1 H H2 1 0.77843600 0.98345800 0.35965000 1 H H3 1 0.27843600 0.91878700 0.79497900 1 H H4 1 0.97156400 0.26654200 0.14035000 1 H H5 1 0.47156400 0.33121300 0.70502100 1 H H6 1 0.62380800 0.41878700 0.64035000 1 H H7 1 0.12380800 0.48345800 0.20502100 1 H H8 1 0.16878700 0.02843600 0.29497900 1 H H9 1 0.23345800 0.52843600 0.85965000 1 H H10 1 0.01654200 0.37619200 0.79497900 1 H H11 1 0.08121300 0.87619200 0.35965000 1 H H12 1 0.73345800 0.87380800 0.70502100 1 H H13 1 0.66878700 0.37380800 0.14035000 1 H H14 1 0.58121300 0.22156400 0.20502100 1 H H15 1 0.51654200 0.72156400 0.64035000 1 S S16 1 0.12500000 0.84905700 0.22405700 1 S S17 1 0.62500000 0.40094300 0.27594300 1 S S18 1 0.12500000 0.34905700 0.72405700 1 S S19 1 0.62500000 0.90094300 0.77594300 1 S S20 1 0.15094300 0.37500000 0.27594300 1 S S21 1 0.59905700 0.87500000 0.22405700 1 S S22 1 0.65094300 0.37500000 0.77594300 1 S S23 1 0.09905700 0.87500000 0.72405700 1 " 505552,mp-505552,False,0.0,-1.407950859999999,1998,"# generated using pymatgen data_Cd2Ru2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24946378 _cell_length_b 7.24946378 _cell_length_c 7.24946378 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2Ru2O7 _chemical_formula_sum 'Cd4 Ru4 O14' _cell_volume 269.40314141 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.12500000 0.62500000 0.12500000 1 Cd Cd1 1 0.12500000 0.12500000 0.62500000 1 Cd Cd2 1 0.62500000 0.12500000 0.12500000 1 Cd Cd3 1 0.12500000 0.12500000 0.12500000 1 Ru Ru4 1 0.62500000 0.12500000 0.62500000 1 Ru Ru5 1 0.62500000 0.62500000 0.12500000 1 Ru Ru6 1 0.12500000 0.62500000 0.62500000 1 Ru Ru7 1 0.62500000 0.62500000 0.62500000 1 O O8 1 0.69405700 0.69405700 0.30594300 1 O O9 1 0.94405700 0.55594300 0.55594300 1 O O10 1 0.55594300 0.94405700 0.94405700 1 O O11 1 0.94405700 0.94405700 0.55594300 1 O O12 1 0.94405700 0.55594300 0.94405700 1 O O13 1 0.55594300 0.94405700 0.55594300 1 O O14 1 0.30594300 0.69405700 0.30594300 1 O O15 1 0.30594300 0.69405700 0.69405700 1 O O16 1 0.69405700 0.30594300 0.30594300 1 O O17 1 0.69405700 0.30594300 0.69405700 1 O O18 1 0.55594300 0.55594300 0.94405700 1 O O19 1 0.30594300 0.30594300 0.69405700 1 O O20 1 0.25000000 0.25000000 0.25000000 1 O O21 1 0.00000000 0.00000000 0.00000000 1 " 10326,mp-10326,False,0.0,-2.101830792727273,1998,"# generated using pymatgen data_Zn(ReO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81148642 _cell_length_b 5.81148642 _cell_length_c 6.72350600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000483 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(ReO4)2 _chemical_formula_sum 'Zn1 Re2 O8' _cell_volume 196.65312974 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 0.33333300 0.66666700 0.26649600 1 Re Re2 1 0.66666700 0.33333300 0.73350400 1 O O3 1 0.66666700 0.33333300 0.47572800 1 O O4 1 0.33333300 0.66666700 0.52427200 1 O O5 1 0.81573100 0.15336400 0.82014700 1 O O6 1 0.15336400 0.33763400 0.17985300 1 O O7 1 0.66236600 0.81573100 0.17985300 1 O O8 1 0.18426900 0.84663600 0.17985300 1 O O9 1 0.84663600 0.66236600 0.82014700 1 O O10 1 0.33763400 0.18426900 0.82014700 1 " 554390,mp-554390,False,0.0027824925462942574,-2.6222226137962963,1998,"# generated using pymatgen data_SrAl2SiN2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97959500 _cell_length_b 8.12866400 _cell_length_c 11.43298100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl2SiN2O3 _chemical_formula_sum 'Sr4 Al8 Si4 N8 O12' _cell_volume 462.77796950 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.51116100 0.04067900 0.16235400 1 Sr Sr1 1 0.01116100 0.45932100 0.83764600 1 Sr Sr2 1 0.98883900 0.95932100 0.66235400 1 Sr Sr3 1 0.48883900 0.54067900 0.33764600 1 Al Al4 1 0.49961300 0.66371600 0.66128000 1 Al Al5 1 0.99961300 0.83628400 0.33872000 1 Al Al6 1 0.98889700 0.52828400 0.54281200 1 Al Al7 1 0.50038700 0.16371600 0.83872000 1 Al Al8 1 0.00038700 0.33628400 0.16128000 1 Al Al9 1 0.48889700 0.97171600 0.45718800 1 Al Al10 1 0.51110300 0.47171600 0.04281200 1 Al Al11 1 0.01110300 0.02828400 0.95718800 1 Si Si12 1 0.99424100 0.70168100 0.07456700 1 Si Si13 1 0.50575900 0.29831900 0.57456700 1 Si Si14 1 0.49424100 0.79831900 0.92543300 1 Si Si15 1 0.00575900 0.20168100 0.42543300 1 N N16 1 0.29415500 0.15738700 0.50666000 1 N N17 1 0.20584500 0.84261300 0.00666000 1 N N18 1 0.33546200 0.48181400 0.59361000 1 N N19 1 0.70584500 0.65738700 0.99334000 1 N N20 1 0.83546200 0.01818600 0.40639000 1 N N21 1 0.16453800 0.51818600 0.09361000 1 N N22 1 0.79415500 0.34261300 0.49334000 1 N N23 1 0.66453800 0.98181400 0.90639000 1 O O24 1 0.64865100 0.36886700 0.16785700 1 O O25 1 0.14865100 0.13113300 0.83214300 1 O O26 1 0.35134900 0.86886700 0.33214300 1 O O27 1 0.12539700 0.29131000 0.30379300 1 O O28 1 0.87460300 0.79131000 0.19620700 1 O O29 1 0.04385200 0.15215100 0.08333300 1 O O30 1 0.54385200 0.34784900 0.91666700 1 O O31 1 0.37460300 0.70869000 0.80379300 1 O O32 1 0.95614800 0.65215100 0.41666700 1 O O33 1 0.85134900 0.63113300 0.66785700 1 O O34 1 0.45614800 0.84784900 0.58333300 1 O O35 1 0.62539700 0.20869000 0.69620700 1 " 559291,mp-559291,False,0.028188016041662323,-2.049376942583333,1998,"# generated using pymatgen data_Sn2PCO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03335800 _cell_length_b 4.82773300 _cell_length_c 22.74564615 _cell_angle_alpha 85.11708828 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2PCO6 _chemical_formula_sum 'Sn8 P4 C4 O24' _cell_volume 660.11800334 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.15011100 0.75086500 0.68398900 1 Sn Sn1 1 0.12926400 0.23823100 0.93007700 1 Sn Sn2 1 0.87073600 0.76176900 0.06992300 1 Sn Sn3 1 0.65011100 0.24913500 0.81601100 1 Sn Sn4 1 0.84988900 0.24913500 0.31601100 1 Sn Sn5 1 0.34988900 0.75086500 0.18398900 1 Sn Sn6 1 0.62926400 0.76176900 0.56992300 1 Sn Sn7 1 0.37073600 0.23823100 0.43007700 1 P P8 1 0.73579900 0.22655600 0.17252800 1 P P9 1 0.23579900 0.77344400 0.32747200 1 P P10 1 0.26420100 0.77344400 0.82747200 1 P P11 1 0.76420100 0.22655600 0.67252800 1 C C12 1 0.91585900 0.43784200 0.47895700 1 C C13 1 0.08414100 0.56215800 0.52104300 1 C C14 1 0.41585900 0.56215800 0.02104300 1 C C15 1 0.58414100 0.43784200 0.97895700 1 O O16 1 0.19240500 0.08913700 0.33682100 1 O O17 1 0.59305900 0.25450100 0.72229300 1 O O18 1 0.01107200 0.72971500 0.55662600 1 O O19 1 0.48892800 0.72971500 0.05662600 1 O O20 1 0.99416100 0.34739700 0.68695000 1 O O21 1 0.40694100 0.74549900 0.27770700 1 O O22 1 0.71586000 0.51083600 0.48317500 1 O O23 1 0.09305900 0.74549900 0.77770700 1 O O24 1 0.98892800 0.27028500 0.44337400 1 O O25 1 0.66527700 0.35711900 0.61347900 1 O O26 1 0.83472300 0.35711900 0.11347900 1 O O27 1 0.28414000 0.48916400 0.51682500 1 O O28 1 0.80759500 0.91086300 0.66317900 1 O O29 1 0.30759500 0.08913700 0.83682100 1 O O30 1 0.50583900 0.34739700 0.18695000 1 O O31 1 0.49416100 0.65260300 0.81305000 1 O O32 1 0.00583900 0.65260300 0.31305000 1 O O33 1 0.90694100 0.25450100 0.22229300 1 O O34 1 0.51107200 0.27028500 0.94337400 1 O O35 1 0.69240500 0.91086300 0.16317900 1 O O36 1 0.78414000 0.51083600 0.98317500 1 O O37 1 0.16527700 0.64288100 0.88652100 1 O O38 1 0.33472300 0.64288100 0.38652100 1 O O39 1 0.21586000 0.48916400 0.01682500 1 " 10328,mp-10328,False,0.0,-1.7610555778750012,1998,"# generated using pymatgen data_LaCrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82887000 _cell_length_b 7.88366300 _cell_length_c 13.14069500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCrS3 _chemical_formula_sum 'La4 Cr4 S12' _cell_volume 396.65872160 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.08690600 0.82849700 1 La La1 1 0.75000000 0.91309400 0.17150300 1 La La2 1 0.25000000 0.58690600 0.67150300 1 La La3 1 0.75000000 0.41309400 0.32849700 1 Cr Cr4 1 0.25000000 0.33842700 0.05247100 1 Cr Cr5 1 0.75000000 0.66157300 0.94752900 1 Cr Cr6 1 0.25000000 0.83842700 0.44752900 1 Cr Cr7 1 0.75000000 0.16157300 0.55247100 1 S S8 1 0.25000000 0.48881200 0.89570100 1 S S9 1 0.75000000 0.51118800 0.10429900 1 S S10 1 0.25000000 0.98881200 0.60429900 1 S S11 1 0.75000000 0.01118800 0.39570100 1 S S12 1 0.25000000 0.33664400 0.49464000 1 S S13 1 0.75000000 0.66335600 0.50536000 1 S S14 1 0.25000000 0.83664400 0.00536000 1 S S15 1 0.75000000 0.16335600 0.99464000 1 S S16 1 0.75000000 0.30424800 0.71294500 1 S S17 1 0.25000000 0.69575200 0.28705500 1 S S18 1 0.75000000 0.80424800 0.78705500 1 S S19 1 0.25000000 0.19575200 0.21294500 1 " 571006,mp-571006,False,0.0011952570833333453,-0.38960863236111126,1998,"# generated using pymatgen data_YbP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.65265400 _cell_length_b 5.52402400 _cell_length_c 5.60711359 _cell_angle_alpha 76.45928213 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbP5 _chemical_formula_sum 'Yb4 P20' _cell_volume 501.45927996 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.49090200 0.11964400 0.97352200 1 Yb Yb1 1 0.26254500 0.42199200 0.01857200 1 Yb Yb2 1 0.99090200 0.88035600 0.02647800 1 Yb Yb3 1 0.76254500 0.57800800 0.98142800 1 P P4 1 0.67115200 0.83377200 0.29131300 1 P P5 1 0.13539500 0.78750900 0.73803200 1 P P6 1 0.32060200 0.79086800 0.57229200 1 P P7 1 0.25845200 0.87027300 0.21707600 1 P P8 1 0.13519000 0.77334500 0.34594800 1 P P9 1 0.17115200 0.16622800 0.70868700 1 P P10 1 0.93719900 0.28480900 0.58514600 1 P P11 1 0.12789400 0.37310500 0.34382300 1 P P12 1 0.50373600 0.67174900 0.76133900 1 P P13 1 0.63539500 0.21249100 0.26196800 1 P P14 1 0.40594300 0.34848900 0.34123000 1 P P15 1 0.90594300 0.65151100 0.65877000 1 P P16 1 0.43719900 0.71519100 0.41485400 1 P P17 1 0.63519000 0.22665500 0.65405200 1 P P18 1 0.62789400 0.62689500 0.65617700 1 P P19 1 0.82060200 0.20913200 0.42770800 1 P P20 1 0.33689000 0.16302300 0.65831800 1 P P21 1 0.75845200 0.12972700 0.78292400 1 P P22 1 0.83689000 0.83697700 0.34168200 1 P P23 1 0.00373600 0.32825100 0.23866100 1 " 15751,mp-15751,False,0.014391349374999862,-3.5380896494791667,1998,"# generated using pymatgen data_Ba3Y4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.27691127 _cell_length_b 9.27691127 _cell_length_c 9.27691131 _cell_angle_alpha 38.78605007 _cell_angle_beta 38.78605007 _cell_angle_gamma 38.78604863 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Y4O9 _chemical_formula_sum 'Ba3 Y4 O9' _cell_volume 281.62488764 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.41645400 0.41645400 0.41645400 1 Ba Ba1 1 0.83521200 0.83521200 0.83521200 1 Ba Ba2 1 0.00172000 0.00172000 0.00172000 1 Y Y3 1 0.70038100 0.70038100 0.70038100 1 Y Y4 1 0.26227700 0.26227700 0.26227700 1 Y Y5 1 0.13686400 0.13686400 0.13686400 1 Y Y6 1 0.57473000 0.57473000 0.57473000 1 O O7 1 0.41959400 0.96163500 0.54405700 1 O O8 1 0.96163500 0.54405700 0.41959400 1 O O9 1 0.54405700 0.41959400 0.96163500 1 O O10 1 0.29044800 0.87759100 0.42036500 1 O O11 1 0.87759100 0.42036500 0.29044800 1 O O12 1 0.42036500 0.29044800 0.87759100 1 O O13 1 0.41809900 0.85407800 0.98349600 1 O O14 1 0.98349600 0.41809900 0.85407800 1 O O15 1 0.85407800 0.98349600 0.41809900 1 " 15748,mp-15748,False,0.046312875000011466,-2.9789981173611113,1998,"# generated using pymatgen data_Sr2CuSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20647500 _cell_length_b 8.20647500 _cell_length_c 5.11143600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CuSi2O7 _chemical_formula_sum 'Sr4 Cu2 Si4 O14' _cell_volume 344.23595433 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66653400 0.16653400 0.99115400 1 Sr Sr1 1 0.83346600 0.66653400 0.00884600 1 Sr Sr2 1 0.16653400 0.33346600 0.00884600 1 Sr Sr3 1 0.33346600 0.83346600 0.99115400 1 Cu Cu4 1 0.50000000 0.50000000 0.50000000 1 Cu Cu5 1 0.00000000 0.00000000 0.50000000 1 Si Si6 1 0.86377700 0.36377700 0.53652900 1 Si Si7 1 0.63622300 0.86377700 0.46347100 1 Si Si8 1 0.36377700 0.13622300 0.46347100 1 Si Si9 1 0.13622300 0.63622300 0.53652900 1 O O10 1 0.69326000 0.41852200 0.67960500 1 O O11 1 0.30674000 0.58147800 0.67960500 1 O O12 1 0.41852200 0.30674000 0.32039500 1 O O13 1 0.58147800 0.69326000 0.32039500 1 O O14 1 0.91852200 0.19326000 0.67960500 1 O O15 1 0.80674000 0.91852200 0.32039500 1 O O16 1 0.19326000 0.08147800 0.32039500 1 O O17 1 0.08147800 0.80674000 0.67960500 1 O O18 1 0.86499900 0.36499900 0.22050300 1 O O19 1 0.63500100 0.86499900 0.77949700 1 O O20 1 0.00000000 0.50000000 0.65254200 1 O O21 1 0.50000000 0.00000000 0.34745800 1 O O22 1 0.13500100 0.63500100 0.22050300 1 O O23 1 0.36499900 0.13500100 0.77949700 1 " 15746,mp-15746,False,0.016190808627452924,-0.48652334790849594,1998,"# generated using pymatgen data_Zr2Cr30P19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.86304564 _cell_length_b 14.86304564 _cell_length_c 3.26434100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999841 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Cr30P19 _chemical_formula_sum 'Zr2 Cr30 P19' _cell_volume 624.51342874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.33333300 0.66666700 0.00000000 1 Cr Cr2 1 0.15621600 0.98211800 0.00000000 1 Cr Cr3 1 0.05840300 0.52424800 0.00000000 1 Cr Cr4 1 0.46584500 0.94159700 0.00000000 1 Cr Cr5 1 0.47575200 0.53415500 0.00000000 1 Cr Cr6 1 0.27015600 0.14434600 0.50000000 1 Cr Cr7 1 0.82590200 0.84378400 0.00000000 1 Cr Cr8 1 0.85565400 0.12581000 0.50000000 1 Cr Cr9 1 0.84537800 0.44364300 0.00000000 1 Cr Cr10 1 0.59826500 0.15462200 0.00000000 1 Cr Cr11 1 0.55635700 0.40173500 0.00000000 1 Cr Cr12 1 0.52277000 0.24686400 0.50000000 1 Cr Cr13 1 0.72409400 0.47723000 0.50000000 1 Cr Cr14 1 0.75313600 0.27590600 0.50000000 1 Cr Cr15 1 0.50826800 0.82139200 0.50000000 1 Cr Cr16 1 0.17860800 0.68687600 0.50000000 1 Cr Cr17 1 0.31312400 0.49173200 0.50000000 1 Cr Cr18 1 0.73071500 0.91540800 0.50000000 1 Cr Cr19 1 0.08459200 0.81530700 0.50000000 1 Cr Cr20 1 0.18469300 0.26928500 0.50000000 1 Cr Cr21 1 0.60342500 0.74543500 0.00000000 1 Cr Cr22 1 0.25456500 0.85799000 0.00000000 1 Cr Cr23 1 0.14201000 0.39657500 0.00000000 1 Cr Cr24 1 0.69244400 0.61858900 0.00000000 1 Cr Cr25 1 0.38141100 0.07385600 0.00000000 1 Cr Cr26 1 0.92614400 0.30755600 0.00000000 1 Cr Cr27 1 0.64326600 0.04428700 0.50000000 1 Cr Cr28 1 0.95571300 0.59897900 0.50000000 1 Cr Cr29 1 0.40102100 0.35673400 0.50000000 1 Cr Cr30 1 0.87419000 0.72984400 0.50000000 1 Cr Cr31 1 0.01788200 0.17409800 0.00000000 1 P P32 1 0.66666700 0.33333300 0.00000000 1 P P33 1 0.93940200 0.42287300 0.50000000 1 P P34 1 0.39751300 0.23938600 0.00000000 1 P P35 1 0.76061400 0.15812600 0.00000000 1 P P36 1 0.84187400 0.60248700 0.00000000 1 P P37 1 0.17577400 0.52636600 0.50000000 1 P P38 1 0.47363400 0.64940800 0.50000000 1 P P39 1 0.35059200 0.82422600 0.50000000 1 P P40 1 0.15554100 0.14049700 0.00000000 1 P P41 1 0.85950300 0.01504400 0.00000000 1 P P42 1 0.98495600 0.84445900 0.00000000 1 P P43 1 0.02712700 0.28522600 0.50000000 1 P P44 1 0.71477400 0.74190100 0.50000000 1 P P45 1 0.25809900 0.97287300 0.50000000 1 P P46 1 0.29966600 0.37985400 0.00000000 1 P P47 1 0.62014600 0.91981200 0.00000000 1 P P48 1 0.08018800 0.70033400 0.00000000 1 P P49 1 0.57712700 0.51653000 0.50000000 1 P P50 1 0.48347000 0.06059800 0.50000000 1 " 15743,mp-15743,False,0.0,-3.4935232297619043,1998,"# generated using pymatgen data_Sr2CeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.63487800 _cell_length_b 6.15604000 _cell_length_c 10.46395400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CeO4 _chemical_formula_sum 'Sr4 Ce2 O8' _cell_volume 234.14618914 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.43689500 0.17881100 1 Sr Sr1 1 0.50000000 0.56310500 0.82118900 1 Sr Sr2 1 0.50000000 0.93689500 0.32118900 1 Sr Sr3 1 0.50000000 0.06310500 0.67881100 1 Ce Ce4 1 0.00000000 0.50000000 0.50000000 1 Ce Ce5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.50000000 0.27340600 0.45776300 1 O O7 1 0.50000000 0.72659400 0.54223700 1 O O8 1 0.50000000 0.77340600 0.04223700 1 O O9 1 0.50000000 0.22659400 0.95776300 1 O O10 1 0.00000000 0.64269800 0.30660300 1 O O11 1 0.00000000 0.35730200 0.69339700 1 O O12 1 0.00000000 0.85730200 0.80660300 1 O O13 1 0.00000000 0.14269800 0.19339700 1 " 1191983,mp-1191983,False,0.792256402499989,-1.6151080271874996,1998,"# generated using pymatgen data_MgSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04783600 _cell_length_b 12.13912900 _cell_length_c 7.70708138 _cell_angle_alpha 90.00000000 _cell_angle_beta 130.82517730 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSO4 _chemical_formula_sum 'Mg4 S4 O16' _cell_volume 357.36412190 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.18339300 0.23364800 0.32257400 1 Mg Mg1 1 0.18339300 0.26635200 0.82257400 1 Mg Mg2 1 0.81660700 0.76635200 0.67742600 1 Mg Mg3 1 0.81660700 0.73364800 0.17742600 1 S S4 1 0.73932400 0.11658400 0.82303100 1 S S5 1 0.73932400 0.38341600 0.32303100 1 S S6 1 0.26067600 0.88341600 0.17696900 1 S S7 1 0.26067600 0.61658400 0.67696900 1 O O8 1 0.07445700 0.17923900 0.02530300 1 O O9 1 0.07445700 0.32076100 0.52530300 1 O O10 1 0.92554300 0.82076100 0.97469700 1 O O11 1 0.92554300 0.67923900 0.47469700 1 O O12 1 0.66797900 0.32186500 0.11944000 1 O O13 1 0.66797900 0.17813500 0.61944000 1 O O14 1 0.33202100 0.67813500 0.88056000 1 O O15 1 0.33202100 0.82186500 0.38056000 1 O O16 1 0.44896600 0.36048200 0.32461600 1 O O17 1 0.44896600 0.13951800 0.82461600 1 O O18 1 0.55103400 0.63951800 0.67538400 1 O O19 1 0.55103400 0.86048200 0.17538400 1 O O20 1 0.89448500 0.11608200 0.32479900 1 O O21 1 0.89448500 0.38391800 0.82479900 1 O O22 1 0.10551500 0.88391800 0.67520100 1 O O23 1 0.10551500 0.61608200 0.17520100 1 " 15742,mp-15742,False,0.07587932690476862,-2.8967243899999997,1998,"# generated using pymatgen data_Nd2CuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91514864 _cell_length_b 6.91514864 _cell_length_c 5.59673400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.38695621 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2CuO4 _chemical_formula_sum 'Nd4 Cu2 O8' _cell_volume 187.96185913 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.36116600 0.63883400 0.01837100 1 Nd Nd1 1 0.63883400 0.36116600 0.98162900 1 Nd Nd2 1 0.13883400 0.86116600 0.51837100 1 Nd Nd3 1 0.86116600 0.13883400 0.48162900 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Cu Cu5 1 0.50000000 0.50000000 0.50000000 1 O O6 1 0.26703400 0.23296600 0.25000000 1 O O7 1 0.23296600 0.26703400 0.75000000 1 O O8 1 0.73296600 0.76703400 0.75000000 1 O O9 1 0.76703400 0.73296600 0.25000000 1 O O10 1 0.18681900 0.81318100 0.92571700 1 O O11 1 0.81318100 0.18681900 0.07428300 1 O O12 1 0.68681900 0.31318100 0.57428300 1 O O13 1 0.31318100 0.68681900 0.42571700 1 " 15740,mp-15740,False,0.0,-2.1309831649358975,1998,"# generated using pymatgen data_SrZn2(AsO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.90813000 _cell_length_b 8.74396000 _cell_length_c 9.44062604 _cell_angle_alpha 88.17912553 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZn2(AsO4)2 _chemical_formula_sum 'Sr4 Zn8 As8 O32' _cell_volume 817.48783932 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.91680700 0.25003900 0.61512400 1 Sr Sr1 1 0.41680700 0.74996100 0.88487600 1 Sr Sr2 1 0.08319300 0.74996100 0.38487600 1 Sr Sr3 1 0.58319300 0.25003900 0.11512400 1 Zn Zn4 1 0.68606200 0.57763700 0.45040700 1 Zn Zn5 1 0.18606200 0.42236300 0.04959300 1 Zn Zn6 1 0.31393800 0.42236300 0.54959300 1 Zn Zn7 1 0.81393800 0.57763700 0.95040700 1 Zn Zn8 1 0.92638000 0.07400500 0.22066800 1 Zn Zn9 1 0.42638000 0.92599500 0.27933200 1 Zn Zn10 1 0.07362000 0.92599500 0.77933200 1 Zn Zn11 1 0.57362000 0.07400500 0.72066800 1 As As12 1 0.41654400 0.55835300 0.25043300 1 As As13 1 0.91654400 0.44164700 0.24956700 1 As As14 1 0.58345600 0.44164700 0.74956700 1 As As15 1 0.08345600 0.55835300 0.75043300 1 As As16 1 0.20406700 0.04922800 0.06290100 1 As As17 1 0.70406700 0.95077200 0.43709900 1 As As18 1 0.79593300 0.95077200 0.93709900 1 As As19 1 0.29593300 0.04922800 0.56290100 1 O O20 1 0.43092100 0.73673400 0.16741100 1 O O21 1 0.93092100 0.26326600 0.33258900 1 O O22 1 0.56907900 0.26326600 0.83258900 1 O O23 1 0.06907900 0.73673400 0.66741100 1 O O24 1 0.63320500 0.78343000 0.49915400 1 O O25 1 0.13320500 0.21657000 0.00084600 1 O O26 1 0.36679500 0.21657000 0.50084600 1 O O27 1 0.86679500 0.78343000 0.99915400 1 O O28 1 0.70160200 0.43121600 0.61697600 1 O O29 1 0.20160200 0.56878400 0.88302400 1 O O30 1 0.29839800 0.56878400 0.38302400 1 O O31 1 0.79839800 0.43121600 0.11697600 1 O O32 1 0.70699200 0.08434500 0.56785600 1 O O33 1 0.20699200 0.91565500 0.93214400 1 O O34 1 0.29300800 0.91565500 0.43214400 1 O O35 1 0.79300800 0.08434500 0.06785600 1 O O36 1 0.87518000 0.56457000 0.38272600 1 O O37 1 0.37518000 0.43543000 0.11727400 1 O O38 1 0.12482000 0.43543000 0.61727400 1 O O39 1 0.62482000 0.56457000 0.88272600 1 O O40 1 0.89718100 0.02576800 0.80236100 1 O O41 1 0.39718100 0.97423200 0.69763900 1 O O42 1 0.10281900 0.97423200 0.19763900 1 O O43 1 0.60281900 0.02576800 0.30236100 1 O O44 1 0.93494800 0.47970700 0.81235800 1 O O45 1 0.43494800 0.52029300 0.68764200 1 O O46 1 0.06505200 0.52029300 0.18764200 1 O O47 1 0.56505200 0.47970700 0.31235800 1 O O48 1 0.63153600 0.93026800 0.88044400 1 O O49 1 0.13153600 0.06973200 0.61955600 1 O O50 1 0.36846400 0.06973200 0.11955600 1 O O51 1 0.86846400 0.93026800 0.38044400 1 " 505615,mp-505615,False,0.0,-2.738764991818182,1998,"# generated using pymatgen data_Sr3EuRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90428446 _cell_length_b 6.90428446 _cell_length_c 6.90428400 _cell_angle_alpha 91.48485851 _cell_angle_beta 91.48485851 _cell_angle_gamma 91.48486462 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3EuRhO6 _chemical_formula_sum 'Sr6 Eu2 Rh2 O12' _cell_volume 328.78391364 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88124700 0.61875300 0.25000000 1 Sr Sr1 1 0.61875300 0.25000000 0.88124700 1 Sr Sr2 1 0.25000000 0.88124700 0.61875300 1 Sr Sr3 1 0.11875300 0.38124700 0.75000000 1 Sr Sr4 1 0.38124700 0.75000000 0.11875300 1 Sr Sr5 1 0.75000000 0.11875300 0.38124700 1 Eu Eu6 1 0.25000000 0.25000000 0.25000000 1 Eu Eu7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.94936300 0.28900800 0.08237300 1 O O11 1 0.28900800 0.08237300 0.94936300 1 O O12 1 0.08237300 0.94936300 0.28900800 1 O O13 1 0.21099200 0.55063700 0.41762700 1 O O14 1 0.55063700 0.41762700 0.21099200 1 O O15 1 0.41762700 0.21099200 0.55063700 1 O O16 1 0.05063700 0.71099200 0.91762700 1 O O17 1 0.71099200 0.91762700 0.05063700 1 O O18 1 0.91762700 0.05063700 0.71099200 1 O O19 1 0.78900800 0.44936300 0.58237300 1 O O20 1 0.44936300 0.58237300 0.78900800 1 O O21 1 0.58237300 0.78900800 0.44936300 1 " 15739,mp-15739,False,0.0,-2.1350901067307695,1998,"# generated using pymatgen data_BaZn2(AsO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.19962400 _cell_length_b 8.96503000 _cell_length_c 9.58739320 _cell_angle_alpha 88.58146770 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZn2(AsO4)2 _chemical_formula_sum 'Ba4 Zn8 As8 O32' _cell_volume 876.40194364 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.91593400 0.25067600 0.60899700 1 Ba Ba1 1 0.41593400 0.74932400 0.89100300 1 Ba Ba2 1 0.08406600 0.74932400 0.39100300 1 Ba Ba3 1 0.58406600 0.25067600 0.10899700 1 Zn Zn4 1 0.68565500 0.57954200 0.44172600 1 Zn Zn5 1 0.18565500 0.42045800 0.05827400 1 Zn Zn6 1 0.31434500 0.42045800 0.55827400 1 Zn Zn7 1 0.81434500 0.57954200 0.94172600 1 Zn Zn8 1 0.92340100 0.07198600 0.21683600 1 Zn Zn9 1 0.42340100 0.92801400 0.28316400 1 Zn Zn10 1 0.07659900 0.92801400 0.78316400 1 Zn Zn11 1 0.57659900 0.07198600 0.71683600 1 As As12 1 0.41338800 0.55950300 0.25816100 1 As As13 1 0.91338800 0.44049700 0.24183900 1 As As14 1 0.58661200 0.44049700 0.74183900 1 As As15 1 0.08661200 0.55950300 0.75816100 1 As As16 1 0.20119600 0.05256300 0.06820800 1 As As17 1 0.70119600 0.94743700 0.43179200 1 As As18 1 0.79880400 0.94743700 0.93179200 1 As As19 1 0.29880400 0.05256300 0.56820800 1 O O20 1 0.41988500 0.73639700 0.18271900 1 O O21 1 0.91988500 0.26360300 0.31728100 1 O O22 1 0.58011500 0.26360300 0.81728100 1 O O23 1 0.08011500 0.73639700 0.68271900 1 O O24 1 0.64291500 0.78108000 0.49679700 1 O O25 1 0.14291500 0.21892000 0.00320300 1 O O26 1 0.35708500 0.21892000 0.50320300 1 O O27 1 0.85708500 0.78108000 0.99679700 1 O O28 1 0.69684300 0.43912600 0.60680300 1 O O29 1 0.19684300 0.56087400 0.89319700 1 O O30 1 0.30315700 0.56087400 0.39319700 1 O O31 1 0.80315700 0.43912600 0.10680300 1 O O32 1 0.69763000 0.07968400 0.55970400 1 O O33 1 0.19763000 0.92031600 0.94029600 1 O O34 1 0.30237000 0.92031600 0.44029600 1 O O35 1 0.80237000 0.07968400 0.05970400 1 O O36 1 0.86914900 0.55581500 0.37616800 1 O O37 1 0.36914900 0.44418500 0.12383200 1 O O38 1 0.13085100 0.44418500 0.62383200 1 O O39 1 0.63085100 0.55581500 0.87616800 1 O O40 1 0.89890400 0.01207400 0.79731200 1 O O41 1 0.39890400 0.98792600 0.70268800 1 O O42 1 0.10109600 0.98792600 0.20268800 1 O O43 1 0.60109600 0.01207400 0.29731200 1 O O44 1 0.93661800 0.48827300 0.80782100 1 O O45 1 0.43661800 0.51172700 0.69217900 1 O O46 1 0.06338200 0.51172700 0.19217900 1 O O47 1 0.56338200 0.48827300 0.30782100 1 O O48 1 0.63777000 0.93847000 0.87641300 1 O O49 1 0.13777000 0.06153000 0.62358700 1 O O50 1 0.36223000 0.06153000 0.12358700 1 O O51 1 0.86223000 0.93847000 0.37641300 1 " 29690,mp-29690,False,0.0,-1.367260450462963,1998,"# generated using pymatgen data_Tl2Te2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.26095000 _cell_length_b 7.49402500 _cell_length_c 8.79193612 _cell_angle_alpha 65.95693148 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Te2O5 _chemical_formula_sum 'Tl8 Te8 O20' _cell_volume 737.74869809 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.55932700 0.20760200 0.02195700 1 Tl Tl1 1 0.05932700 0.79239800 0.47804300 1 Tl Tl2 1 0.44067300 0.79239800 0.97804300 1 Tl Tl3 1 0.94067300 0.20760200 0.52195700 1 Tl Tl4 1 0.71380100 0.52478900 0.21314000 1 Tl Tl5 1 0.21380100 0.47521100 0.28686000 1 Tl Tl6 1 0.28619900 0.47521100 0.78686000 1 Tl Tl7 1 0.78619900 0.52478900 0.71314000 1 Te Te8 1 0.70172800 0.92705300 0.79587700 1 Te Te9 1 0.20172800 0.07294700 0.70412300 1 Te Te10 1 0.29827200 0.07294700 0.20412300 1 Te Te11 1 0.79827200 0.92705300 0.29587700 1 Te Te12 1 0.47083400 0.19969200 0.51816500 1 Te Te13 1 0.97083400 0.80030800 0.98183500 1 Te Te14 1 0.52916600 0.80030800 0.48183500 1 Te Te15 1 0.02916600 0.19969200 0.01816500 1 O O16 1 0.64897600 0.87193000 0.01374200 1 O O17 1 0.14897600 0.12807000 0.48625800 1 O O18 1 0.35102400 0.12807000 0.98625800 1 O O19 1 0.85102400 0.87193000 0.51374200 1 O O20 1 0.62737000 0.72451300 0.76026300 1 O O21 1 0.12737000 0.27548700 0.73973700 1 O O22 1 0.37263000 0.27548700 0.23973700 1 O O23 1 0.87263000 0.72451300 0.26026300 1 O O24 1 0.40434000 0.94824100 0.56710100 1 O O25 1 0.90434000 0.05175900 0.93289900 1 O O26 1 0.59566000 0.05175900 0.43289900 1 O O27 1 0.09566000 0.94824100 0.06710100 1 O O28 1 0.32791000 0.27249000 0.60109600 1 O O29 1 0.82791000 0.72751000 0.89890400 1 O O30 1 0.67209000 0.72751000 0.39890400 1 O O31 1 0.17209000 0.27249000 0.10109600 1 O O32 1 0.95569500 0.11169700 0.23254000 1 O O33 1 0.45569500 0.88830300 0.26746000 1 O O34 1 0.04430500 0.88830300 0.76746000 1 O O35 1 0.54430500 0.11169700 0.73254000 1 " 669389,mp-669389,False,0.0,-2.4871706659090904,1998,"# generated using pymatgen data_Sr3InRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82147555 _cell_length_b 6.82147555 _cell_length_c 6.82147529 _cell_angle_alpha 91.09970372 _cell_angle_beta 91.09970372 _cell_angle_gamma 91.09971071 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3InRhO6 _chemical_formula_sum 'Sr6 In2 Rh2 O12' _cell_volume 317.24282042 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88127000 0.25000000 0.61873000 1 Sr Sr1 1 0.25000000 0.61873000 0.88127000 1 Sr Sr2 1 0.38127000 0.11873000 0.75000000 1 Sr Sr3 1 0.75000000 0.38127000 0.11873000 1 Sr Sr4 1 0.11873000 0.75000000 0.38127000 1 Sr Sr5 1 0.61873000 0.88127000 0.25000000 1 In In6 1 0.25000000 0.25000000 0.25000000 1 In In7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.71018100 0.04022500 0.90555600 1 O O11 1 0.95977500 0.09444400 0.28981900 1 O O12 1 0.78981900 0.59444400 0.45977500 1 O O13 1 0.59444400 0.45977500 0.78981900 1 O O14 1 0.45977500 0.78981900 0.59444400 1 O O15 1 0.04022500 0.90555600 0.71018100 1 O O16 1 0.40555600 0.54022500 0.21018100 1 O O17 1 0.28981900 0.95977500 0.09444400 1 O O18 1 0.21018100 0.40555600 0.54022500 1 O O19 1 0.54022500 0.21018100 0.40555600 1 O O20 1 0.90555600 0.71018100 0.04022500 1 O O21 1 0.09444400 0.28981900 0.95977500 1 " 669375,mp-669375,False,0.01923084029760247,-3.727712814702382,1998,"# generated using pymatgen data_Gd3B2(O2F)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23672800 _cell_length_b 7.14510396 _cell_length_c 8.36450335 _cell_angle_alpha 96.18442755 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.87655617 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3B2(O2F)3 _chemical_formula_sum 'Gd6 B4 O12 F6' _cell_volume 332.95474701 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.78622200 0.35604900 0.17983500 1 Gd Gd1 1 0.21377800 0.64395100 0.82016500 1 Gd Gd2 1 0.10367400 0.00000000 0.25000000 1 Gd Gd3 1 0.89632600 0.00000000 0.75000000 1 Gd Gd4 1 0.43017200 0.64395100 0.32016500 1 Gd Gd5 1 0.56982800 0.35604900 0.67983500 1 B B6 1 0.27168300 0.36152400 0.02140500 1 B B7 1 0.72831700 0.63847600 0.97859500 1 B B8 1 0.08984100 0.36152400 0.52140500 1 B B9 1 0.91015900 0.63847600 0.47859500 1 O O10 1 0.68445100 0.47811300 0.42508100 1 O O11 1 0.94873400 0.70097000 0.64317800 1 O O12 1 0.20633900 0.52188700 0.07491900 1 O O13 1 0.08212600 0.70116800 0.36613500 1 O O14 1 0.24776400 0.29903000 0.85682200 1 O O15 1 0.38095800 0.29883200 0.13386500 1 O O16 1 0.61904200 0.70116800 0.86613500 1 O O17 1 0.79366100 0.47811300 0.92508100 1 O O18 1 0.31554900 0.52188700 0.57491900 1 O O19 1 0.91787400 0.29883200 0.63386500 1 O O20 1 0.75223600 0.70097000 0.14317800 1 O O21 1 0.05126600 0.29903000 0.35682200 1 F F22 1 0.12705600 0.89521900 0.95857900 1 F F23 1 0.87294400 0.10478100 0.04142100 1 F F24 1 0.76816300 0.89521900 0.45857900 1 F F25 1 0.47824000 0.00000000 0.25000000 1 F F26 1 0.23183700 0.10478100 0.54142100 1 F F27 1 0.52176000 0.00000000 0.75000000 1 " 559337,mp-559337,False,0.017425647886362583,-2.5635801840340906,1998,"# generated using pymatgen data_Nd7(S2Cl3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74277300 _cell_length_b 7.01849600 _cell_length_c 24.57485891 _cell_angle_alpha 82.24226473 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd7(S2Cl3)3 _chemical_formula_sum 'Nd14 S12 Cl18' _cell_volume 1152.33970697 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.71121000 0.75000000 0.00000000 1 Nd Nd1 1 0.30430600 0.87632500 0.85730400 1 Nd Nd2 1 0.71723200 0.50670700 0.57911000 1 Nd Nd3 1 0.28879000 0.25000000 0.00000000 1 Nd Nd4 1 0.69569400 0.37632500 0.85730400 1 Nd Nd5 1 0.69546400 0.63679500 0.28356600 1 Nd Nd6 1 0.28276800 0.00670700 0.57911000 1 Nd Nd7 1 0.30453600 0.36320500 0.71643400 1 Nd Nd8 1 0.69546400 0.86320500 0.71643400 1 Nd Nd9 1 0.30453600 0.13679500 0.28356600 1 Nd Nd10 1 0.71723200 0.99329300 0.42089000 1 Nd Nd11 1 0.69569400 0.12367500 0.14269600 1 Nd Nd12 1 0.28276800 0.49329300 0.42089000 1 Nd Nd13 1 0.30430600 0.62367500 0.14269600 1 S S14 1 0.44806700 0.61756200 0.78347500 1 S S15 1 0.46485300 0.92615300 0.07141400 1 S S16 1 0.55193300 0.38243800 0.21652500 1 S S17 1 0.46485300 0.57384700 0.92858600 1 S S18 1 0.53514700 0.42615300 0.07141400 1 S S19 1 0.44770700 0.81166000 0.35940000 1 S S20 1 0.55229300 0.18834000 0.64060000 1 S S21 1 0.53514700 0.07384700 0.92858600 1 S S22 1 0.55229300 0.31166000 0.35940000 1 S S23 1 0.55193300 0.11756200 0.78347500 1 S S24 1 0.44770700 0.68834000 0.64060000 1 S S25 1 0.44806700 0.88243800 0.21652500 1 Cl Cl26 1 0.93226800 0.73221800 0.81107000 1 Cl Cl27 1 0.06773200 0.26778200 0.18893000 1 Cl Cl28 1 0.89459100 0.62251200 0.44222500 1 Cl Cl29 1 0.08374300 0.03144300 0.68078300 1 Cl Cl30 1 0.08374300 0.46855700 0.31921700 1 Cl Cl31 1 0.95628500 0.43726000 0.94041300 1 Cl Cl32 1 0.55159800 0.25000000 0.50000000 1 Cl Cl33 1 0.10540900 0.37748800 0.55777500 1 Cl Cl34 1 0.04371500 0.56274000 0.05958700 1 Cl Cl35 1 0.89459100 0.87748800 0.55777500 1 Cl Cl36 1 0.91625700 0.53144300 0.68078300 1 Cl Cl37 1 0.44840200 0.75000000 0.50000000 1 Cl Cl38 1 0.10540900 0.12251200 0.44222500 1 Cl Cl39 1 0.91625700 0.96855700 0.31921700 1 Cl Cl40 1 0.95628500 0.06274000 0.05958700 1 Cl Cl41 1 0.93226800 0.76778200 0.18893000 1 Cl Cl42 1 0.04371500 0.93726000 0.94041300 1 Cl Cl43 1 0.06773200 0.23221800 0.81107000 1 " 559332,mp-559332,False,0.007108182708334354,-1.4077107416666668,1998,"# generated using pymatgen data_BiTeIO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17410800 _cell_length_b 8.14035600 _cell_length_c 9.58857994 _cell_angle_alpha 74.01501672 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiTeIO3 _chemical_formula_sum 'Bi4 Te4 I4 O12' _cell_volume 538.31918965 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.87494800 0.33447400 0.40468200 1 Bi Bi1 1 0.12505200 0.66552600 0.59531800 1 Bi Bi2 1 0.37494800 0.16552600 0.59531800 1 Bi Bi3 1 0.62505200 0.83447400 0.40468200 1 Te Te4 1 0.17591600 0.01409200 0.27218900 1 Te Te5 1 0.82408400 0.98590800 0.72781100 1 Te Te6 1 0.32408400 0.51409200 0.27218900 1 Te Te7 1 0.67591600 0.48590800 0.72781100 1 I I8 1 0.66169100 0.15178900 0.13974600 1 I I9 1 0.83830900 0.65178900 0.13974600 1 I I10 1 0.33830900 0.84821100 0.86025400 1 I I11 1 0.16169100 0.34821100 0.86025400 1 O O12 1 0.49343300 0.62257500 0.60564000 1 O O13 1 0.34991600 0.97360800 0.43432400 1 O O14 1 0.84991600 0.52639200 0.56567600 1 O O15 1 0.88301300 0.76350000 0.70962500 1 O O16 1 0.99343300 0.87742500 0.39436000 1 O O17 1 0.65008400 0.02639200 0.56567600 1 O O18 1 0.00656700 0.12257500 0.60564000 1 O O19 1 0.38301300 0.73650000 0.29037500 1 O O20 1 0.15008400 0.47360800 0.43432400 1 O O21 1 0.50656700 0.37742500 0.39436000 1 O O22 1 0.11698700 0.23650000 0.29037500 1 O O23 1 0.61698700 0.26350000 0.70962500 1 " 1200426,mp-1200426,False,0.021538947678556575,-2.764906798968254,1998,"# generated using pymatgen data_Sr2Fe2P3(O6F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.21457200 _cell_length_b 8.86562180 _cell_length_c 8.98248692 _cell_angle_alpha 102.33967493 _cell_angle_beta 115.75849256 _cell_angle_gamma 90.08521062 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Fe2P3(O6F)2 _chemical_formula_sum 'Sr4 Fe4 P6 O24 F4' _cell_volume 572.23709302 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.60782600 0.29868900 0.41983300 1 Sr Sr1 1 0.39217400 0.70131100 0.58016700 1 Sr Sr2 1 0.80193300 0.80239200 0.42803100 1 Sr Sr3 1 0.19806700 0.19760800 0.57196900 1 Fe Fe4 1 0.32775300 0.57166900 0.16467900 1 Fe Fe5 1 0.67224700 0.42833100 0.83532100 1 Fe Fe6 1 0.16925700 0.92276300 0.83692200 1 Fe Fe7 1 0.83074300 0.07723700 0.16307800 1 P P8 1 0.00018600 0.56271300 0.75806500 1 P P9 1 0.99981400 0.43728700 0.24193500 1 P P10 1 0.76643100 0.05334500 0.75555400 1 P P11 1 0.23356900 0.94665500 0.24444600 1 P P12 1 0.44972400 0.25485900 0.99867200 1 P P13 1 0.55027600 0.74514100 0.00132800 1 O O14 1 0.07588600 0.45927500 0.64483500 1 O O15 1 0.92411400 0.54072500 0.35516500 1 O O16 1 0.70398600 0.21209100 0.71969900 1 O O17 1 0.29601400 0.78790900 0.28030100 1 O O18 1 0.94435400 0.03142200 0.73597400 1 O O19 1 0.05564600 0.96857800 0.26402600 1 O O20 1 0.62125700 0.92429000 0.61233400 1 O O21 1 0.37874300 0.07571000 0.38766600 1 O O22 1 0.36845900 0.35057800 0.11079500 1 O O23 1 0.63154100 0.64942200 0.88920500 1 O O24 1 0.62459900 0.20570200 0.12994800 1 O O25 1 0.37540100 0.79429800 0.87005200 1 O O26 1 0.98624400 0.72801200 0.72542100 1 O O27 1 0.01375600 0.27198800 0.27457900 1 O O28 1 0.48217300 0.34730500 0.88504300 1 O O29 1 0.51782700 0.65269500 0.11495700 1 O O30 1 0.79181000 0.03962200 0.93111900 1 O O31 1 0.20819000 0.96037800 0.06888100 1 O O32 1 0.31412100 0.11564300 0.86714900 1 O O33 1 0.68587900 0.88435700 0.13285100 1 O O34 1 0.80584400 0.49203500 0.70961300 1 O O35 1 0.19415600 0.50796500 0.29038700 1 O O36 1 0.12673100 0.56790400 0.94517800 1 O O37 1 0.87326900 0.43209600 0.05482200 1 F F38 1 0.15059300 0.88699600 0.58900200 1 F F39 1 0.84940700 0.11300400 0.41099800 1 F F40 1 0.55337100 0.58969700 0.40070100 1 F F41 1 0.44662900 0.41030300 0.59929900 1 " 10068,mp-10068,False,0.0,-1.4328922738218377,1998,"# generated using pymatgen data_Ce2MnN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71089695 _cell_length_b 6.71089695 _cell_length_c 6.71089695 _cell_angle_alpha 150.11633845 _cell_angle_beta 147.12924751 _cell_angle_gamma 45.01384544 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2MnN3 _chemical_formula_sum 'Ce2 Mn1 N3' _cell_volume 81.47556354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.64578000 0.64578000 0.00000000 1 Ce Ce1 1 0.35422000 0.35422000 0.00000000 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.83719000 0.83719000 0.00000000 1 N N4 1 0.16281000 0.16281000 0.00000000 1 N N5 1 0.50000000 0.00000000 0.50000000 1 " 10076,mp-10076,False,0.0,-0.6675136600000012,1998,"# generated using pymatgen data_Hf3(NiGe)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49174418 _cell_length_b 7.49174418 _cell_length_c 7.49174418 _cell_angle_alpha 149.68595092 _cell_angle_beta 128.38579750 _cell_angle_gamma 61.03827057 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3(NiGe)4 _chemical_formula_sum 'Hf3 Ni4 Ge4' _cell_volume 164.92595396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.12734600 0.62734600 0.50000000 1 Hf Hf1 1 0.87265400 0.37265400 0.50000000 1 Hf Hf2 1 0.50000000 0.50000000 0.00000000 1 Ni Ni3 1 0.12274400 0.82286200 0.29988200 1 Ni Ni4 1 0.87725600 0.17713800 0.70011800 1 Ni Ni5 1 0.52298000 0.82286200 0.70011800 1 Ni Ni6 1 0.47702000 0.17713800 0.29988200 1 Ge Ge7 1 0.71336600 0.71336600 0.00000000 1 Ge Ge8 1 0.20031700 0.00000000 0.20031700 1 Ge Ge9 1 0.79968300 0.00000000 0.79968300 1 Ge Ge10 1 0.28663400 0.28663400 0.00000000 1 " 669476,mp-669476,False,0.02775903700000093,-2.7846160550000008,1998,"# generated using pymatgen data_Ba2ScCl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.67386100 _cell_length_b 7.01195300 _cell_length_c 12.26118687 _cell_angle_alpha 84.57012630 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ScCl7 _chemical_formula_sum 'Ba8 Sc4 Cl28' _cell_volume 1170.33313280 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.92731200 0.73991900 0.86858600 1 Ba Ba1 1 0.66308400 0.26574100 0.01462400 1 Ba Ba2 1 0.57268800 0.73991900 0.36858600 1 Ba Ba3 1 0.83691600 0.26574100 0.51462400 1 Ba Ba4 1 0.42731200 0.26008100 0.63141400 1 Ba Ba5 1 0.07268800 0.26008100 0.13141400 1 Ba Ba6 1 0.33691600 0.73425900 0.98537600 1 Ba Ba7 1 0.16308400 0.73425900 0.48537600 1 Sc Sc8 1 0.36657300 0.19879200 0.20469200 1 Sc Sc9 1 0.13342700 0.19879200 0.70469200 1 Sc Sc10 1 0.86657300 0.80120800 0.29530800 1 Sc Sc11 1 0.63342700 0.80120800 0.79530800 1 Cl Cl12 1 0.76879300 0.04609500 0.76119600 1 Cl Cl13 1 0.26879300 0.95390500 0.73880400 1 Cl Cl14 1 0.80583500 0.77336100 0.48836500 1 Cl Cl15 1 0.99641900 0.54769900 0.34359200 1 Cl Cl16 1 0.51526500 0.04835700 0.85750800 1 Cl Cl17 1 0.19416500 0.22663900 0.51163500 1 Cl Cl18 1 0.50358100 0.54769900 0.84359200 1 Cl Cl19 1 0.74527400 0.53790500 0.76176600 1 Cl Cl20 1 0.73120700 0.04609500 0.26119600 1 Cl Cl21 1 0.75472600 0.53790500 0.26176600 1 Cl Cl22 1 0.62301800 0.37410900 0.51763600 1 Cl Cl23 1 0.49641900 0.45230100 0.15640800 1 Cl Cl24 1 0.93308200 0.87947800 0.11123900 1 Cl Cl25 1 0.01526500 0.95164300 0.64249200 1 Cl Cl26 1 0.00358100 0.45230100 0.65640800 1 Cl Cl27 1 0.56691800 0.87947800 0.61123900 1 Cl Cl28 1 0.43308200 0.12052200 0.38876100 1 Cl Cl29 1 0.87698200 0.37410900 0.01763600 1 Cl Cl30 1 0.48473500 0.95164300 0.14249200 1 Cl Cl31 1 0.30583500 0.22663900 0.01163500 1 Cl Cl32 1 0.25472600 0.46209500 0.23823400 1 Cl Cl33 1 0.37698200 0.62589100 0.48236400 1 Cl Cl34 1 0.69416500 0.77336100 0.98836500 1 Cl Cl35 1 0.06691800 0.12052200 0.88876100 1 Cl Cl36 1 0.24527400 0.46209500 0.73823400 1 Cl Cl37 1 0.98473500 0.04835700 0.35750800 1 Cl Cl38 1 0.12301800 0.62589100 0.98236400 1 Cl Cl39 1 0.23120700 0.95390500 0.23880400 1 " 10078,mp-10078,False,0.022397081666666985,-0.6617891594444446,1998,"# generated using pymatgen data_TbTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28394693 _cell_length_b 8.28394693 _cell_length_c 8.28394693 _cell_angle_alpha 151.59543914 _cell_angle_beta 151.59543914 _cell_angle_gamma 40.60439211 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbTiGe _chemical_formula_sum 'Tb2 Ti2 Ge2' _cell_volume 128.37339568 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.67414600 0.67414600 0.00000000 1 Tb Tb1 1 0.32585400 0.32585400 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.12182000 0.12182000 0.00000000 1 Ge Ge5 1 0.87818000 0.87818000 0.00000000 1 " 680045,mp-680045,False,0.06568049791666697,-0.9419124568500002,1998,"# generated using pymatgen data_K2CeAg3Te4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67952900 _cell_length_b 15.51463100 _cell_length_c 17.34343900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CeAg3Te4 _chemical_formula_sum 'K8 Ce4 Ag12 Te16' _cell_volume 1259.15388845 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.10083300 0.91843500 1 K K1 1 0.25000000 0.65570400 0.11593900 1 K K2 1 0.25000000 0.60083300 0.58156500 1 K K3 1 0.25000000 0.89916700 0.08156500 1 K K4 1 0.25000000 0.84429600 0.61593900 1 K K5 1 0.75000000 0.39916700 0.41843500 1 K K6 1 0.75000000 0.15570400 0.38406100 1 K K7 1 0.75000000 0.34429600 0.88406100 1 Ce Ce8 1 0.25000000 0.77166800 0.35727900 1 Ce Ce9 1 0.25000000 0.72833200 0.85727900 1 Ce Ce10 1 0.75000000 0.22833200 0.64272100 1 Ce Ce11 1 0.75000000 0.27166800 0.14272100 1 Ag Ag12 1 0.75000000 0.56984800 0.96800500 1 Ag Ag13 1 0.75000000 0.90201500 0.77740000 1 Ag Ag14 1 0.25000000 0.09798500 0.22260000 1 Ag Ag15 1 0.25000000 0.40201500 0.72260000 1 Ag Ag16 1 0.75000000 0.59798500 0.27740000 1 Ag Ag17 1 0.25000000 0.06984800 0.53199500 1 Ag Ag18 1 0.25000000 0.45257600 0.22702000 1 Ag Ag19 1 0.75000000 0.54742400 0.77298000 1 Ag Ag20 1 0.25000000 0.43015200 0.03199500 1 Ag Ag21 1 0.25000000 0.04742400 0.72702000 1 Ag Ag22 1 0.75000000 0.95257600 0.27298000 1 Ag Ag23 1 0.75000000 0.93015200 0.46800500 1 Te Te24 1 0.75000000 0.77685600 0.22733000 1 Te Te25 1 0.75000000 0.75016400 0.48208500 1 Te Te26 1 0.25000000 0.93903100 0.86172100 1 Te Te27 1 0.25000000 0.98402100 0.37601400 1 Te Te28 1 0.25000000 0.22314400 0.77267000 1 Te Te29 1 0.25000000 0.56096900 0.36172100 1 Te Te30 1 0.25000000 0.25016400 0.01791500 1 Te Te31 1 0.75000000 0.01597900 0.62398600 1 Te Te32 1 0.75000000 0.43903100 0.63827900 1 Te Te33 1 0.75000000 0.06096900 0.13827900 1 Te Te34 1 0.25000000 0.27685600 0.27267000 1 Te Te35 1 0.25000000 0.24983600 0.51791500 1 Te Te36 1 0.25000000 0.51597900 0.87601400 1 Te Te37 1 0.75000000 0.72314400 0.72733000 1 Te Te38 1 0.75000000 0.74983600 0.98208500 1 Te Te39 1 0.75000000 0.48402100 0.12398600 1 " 505669,mp-505669,False,0.06356809486110926,-2.65956945138889,1998,"# generated using pymatgen data_La2Co2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45841800 _cell_length_b 5.84659100 _cell_length_c 15.79231300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Co2O5 _chemical_formula_sum 'La8 Co8 O20' _cell_volume 503.98225705 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.99952900 0.47701700 0.61024700 1 La La1 1 0.49952900 0.02298300 0.88975300 1 La La2 1 0.00047100 0.52298300 0.11024700 1 La La3 1 0.50047100 0.97701700 0.38975300 1 La La4 1 0.00047100 0.52298300 0.38975300 1 La La5 1 0.50047100 0.97701700 0.11024700 1 La La6 1 0.99952900 0.47701700 0.88975300 1 La La7 1 0.49952900 0.02298300 0.61024700 1 Co Co8 1 0.50000000 0.50000000 0.50000000 1 Co Co9 1 0.00000000 0.00000000 0.00000000 1 Co Co10 1 0.50000000 0.50000000 0.00000000 1 Co Co11 1 0.00000000 0.00000000 0.50000000 1 Co Co12 1 0.45375100 0.56133900 0.75000000 1 Co Co13 1 0.95375100 0.93866100 0.75000000 1 Co Co14 1 0.54624900 0.43866100 0.25000000 1 Co Co15 1 0.04624900 0.06133900 0.25000000 1 O O16 1 0.74467600 0.24543000 0.48199200 1 O O17 1 0.24467600 0.25457000 0.01800800 1 O O18 1 0.25532400 0.75457000 0.98199200 1 O O19 1 0.75532400 0.74543000 0.51800800 1 O O20 1 0.25532400 0.75457000 0.51800800 1 O O21 1 0.75532400 0.74543000 0.98199200 1 O O22 1 0.74467600 0.24543000 0.01800800 1 O O23 1 0.24467600 0.25457000 0.48199200 1 O O24 1 0.52004400 0.41493800 0.64108000 1 O O25 1 0.02004400 0.08506200 0.85892000 1 O O26 1 0.47995600 0.58506200 0.14108000 1 O O27 1 0.97995600 0.91493800 0.35892000 1 O O28 1 0.47995600 0.58506200 0.35892000 1 O O29 1 0.97995600 0.91493800 0.14108000 1 O O30 1 0.52004400 0.41493800 0.85892000 1 O O31 1 0.02004400 0.08506200 0.64108000 1 O O32 1 0.07656600 0.61609300 0.75000000 1 O O33 1 0.57656600 0.88390700 0.75000000 1 O O34 1 0.92343400 0.38390700 0.25000000 1 O O35 1 0.42343400 0.11609300 0.25000000 1 " 10079,mp-10079,False,0.16511947500000623,-0.41828025166666627,1998,"# generated using pymatgen data_TbAgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38217244 _cell_length_b 7.38217244 _cell_length_c 4.14472100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000398 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAgGe _chemical_formula_sum 'Tb3 Ag3 Ge3' _cell_volume 195.61145687 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.60375500 0.00000000 1 Tb Tb1 1 0.39624500 0.39624500 0.00000000 1 Tb Tb2 1 0.60375500 0.00000000 0.00000000 1 Ag Ag3 1 0.66666700 0.33333300 0.50000000 1 Ag Ag4 1 0.00000000 0.00000000 0.00000000 1 Ag Ag5 1 0.33333300 0.66666700 0.50000000 1 Ge Ge6 1 0.73253300 0.73253300 0.50000000 1 Ge Ge7 1 0.26746700 0.00000000 0.50000000 1 Ge Ge8 1 0.00000000 0.26746700 0.50000000 1 " 10080,mp-10080,False,0.00027416819444425755,-2.959016239270834,1998,"# generated using pymatgen data_PrGeBO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03802573 _cell_length_b 7.03802573 _cell_length_c 6.85011300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999749 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrGeBO5 _chemical_formula_sum 'Pr3 Ge3 B3 O15' _cell_volume 293.85296638 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.41614100 0.41333200 0.67060500 1 Pr Pr1 1 0.99719100 0.58385900 0.33727100 1 Pr Pr2 1 0.58666800 0.00280900 0.00393800 1 Ge Ge3 1 0.41686900 0.42292000 0.17064900 1 Ge Ge4 1 0.00605000 0.58313100 0.83731500 1 Ge Ge5 1 0.57708000 0.99395000 0.50398200 1 B B6 1 0.89999200 0.88332200 0.63804100 1 B B7 1 0.98333000 0.10000800 0.30470800 1 B B8 1 0.11667800 0.01667000 0.97137400 1 O O9 1 0.15709900 0.54430400 0.65648700 1 O O10 1 0.38720500 0.84290100 0.32315400 1 O O11 1 0.45569600 0.61279500 0.98982100 1 O O12 1 0.06616100 0.04401500 0.76946000 1 O O13 1 0.95598500 0.02214600 0.10279300 1 O O14 1 0.97785400 0.93383900 0.43612700 1 O O15 1 0.35113700 0.19486200 0.01104000 1 O O16 1 0.80513800 0.15627600 0.34437300 1 O O17 1 0.84372400 0.64886300 0.67770700 1 O O18 1 0.18442200 0.32542800 0.33207800 1 O O19 1 0.67457200 0.85899400 0.66541100 1 O O20 1 0.14100600 0.81557800 0.99874500 1 O O21 1 0.61230100 0.47249500 0.34760700 1 O O22 1 0.52750500 0.13980600 0.68094000 1 O O23 1 0.86019400 0.38769900 0.01427300 1 " 29688,mp-29688,False,0.02883895227272726,-1.262330005,1998,"# generated using pymatgen data_Ge3Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.07925655 _cell_length_b 13.07925655 _cell_length_c 13.07925655 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge3Cl8 _chemical_formula_sum 'Ge12 Cl32' _cell_volume 1582.10090125 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.42249300 0.42249300 0.73252000 1 Ge Ge1 1 0.92249300 0.92249300 0.92249300 1 Ge Ge2 1 0.92249300 0.23252000 0.92249300 1 Ge Ge3 1 0.23252000 0.92249300 0.92249300 1 Ge Ge4 1 0.42249300 0.42249300 0.42249300 1 Ge Ge5 1 0.73252000 0.42249300 0.42249300 1 Ge Ge6 1 0.42249300 0.73252000 0.42249300 1 Ge Ge7 1 0.92249300 0.92249300 0.23252000 1 Ge Ge8 1 0.50000000 0.50000000 0.50000000 1 Ge Ge9 1 0.00000000 0.00000000 0.00000000 1 Ge Ge10 1 0.75000000 0.75000000 0.75000000 1 Ge Ge11 1 0.25000000 0.25000000 0.25000000 1 Cl Cl12 1 0.80332700 0.53710600 0.23283300 1 Cl Cl13 1 0.53710600 0.23283300 0.80332700 1 Cl Cl14 1 0.23283300 0.80332700 0.53710600 1 Cl Cl15 1 0.42673300 0.53710600 0.80332700 1 Cl Cl16 1 0.23283300 0.53710600 0.42673300 1 Cl Cl17 1 0.23283300 0.42673300 0.80332700 1 Cl Cl18 1 0.92673300 0.30332700 0.03710600 1 Cl Cl19 1 0.30332700 0.92673300 0.73283300 1 Cl Cl20 1 0.03710600 0.73283300 0.92673300 1 Cl Cl21 1 0.30332700 0.03710600 0.92673300 1 Cl Cl22 1 0.92673300 0.03710600 0.73283300 1 Cl Cl23 1 0.92673300 0.73283300 0.30332700 1 Cl Cl24 1 0.44985300 0.18338200 0.18338200 1 Cl Cl25 1 0.68338200 0.68338200 0.94985300 1 Cl Cl26 1 0.68338200 0.68338200 0.68338200 1 Cl Cl27 1 0.68338200 0.94985300 0.68338200 1 Cl Cl28 1 0.18338200 0.44985300 0.18338200 1 Cl Cl29 1 0.18338200 0.18338200 0.44985300 1 Cl Cl30 1 0.18338200 0.18338200 0.18338200 1 Cl Cl31 1 0.94985300 0.68338200 0.68338200 1 Cl Cl32 1 0.73283300 0.03710600 0.30332700 1 Cl Cl33 1 0.42673300 0.80332700 0.23283300 1 Cl Cl34 1 0.80332700 0.42673300 0.53710600 1 Cl Cl35 1 0.53710600 0.80332700 0.42673300 1 Cl Cl36 1 0.42673300 0.23283300 0.53710600 1 Cl Cl37 1 0.80332700 0.23283300 0.42673300 1 Cl Cl38 1 0.53710600 0.42673300 0.23283300 1 Cl Cl39 1 0.30332700 0.73283300 0.03710600 1 Cl Cl40 1 0.03710600 0.30332700 0.73283300 1 Cl Cl41 1 0.73283300 0.92673300 0.03710600 1 Cl Cl42 1 0.73283300 0.30332700 0.92673300 1 Cl Cl43 1 0.03710600 0.92673300 0.30332700 1 " 29689,mp-29689,False,0.0,-0.822798608636364,1998,"# generated using pymatgen data_Nb3TeI7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73354438 _cell_length_b 7.73354438 _cell_length_c 14.88342100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000322 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3TeI7 _chemical_formula_sum 'Nb6 Te2 I14' _cell_volume 770.88669140 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.86762300 0.13237700 0.24929500 1 Nb Nb1 1 0.73524500 0.86762300 0.74929500 1 Nb Nb2 1 0.13237700 0.26475500 0.74929500 1 Nb Nb3 1 0.86762300 0.73524500 0.24929500 1 Nb Nb4 1 0.26475500 0.13237700 0.24929500 1 Nb Nb5 1 0.13237700 0.86762300 0.74929500 1 Te Te6 1 0.00000000 0.00000000 0.10921500 1 Te Te7 1 0.00000000 0.00000000 0.60921500 1 I I8 1 0.66666700 0.33333300 0.34747100 1 I I9 1 0.33333300 0.66666700 0.84747100 1 I I10 1 0.16713700 0.83286300 0.37430000 1 I I11 1 0.33427400 0.16713700 0.87430000 1 I I12 1 0.83286300 0.66572600 0.87430000 1 I I13 1 0.16713700 0.33427400 0.37430000 1 I I14 1 0.66572600 0.83286300 0.37430000 1 I I15 1 0.83286300 0.16713700 0.87430000 1 I I16 1 0.49879900 0.50120100 0.14590900 1 I I17 1 0.99759800 0.49879900 0.64590900 1 I I18 1 0.50120100 0.00240200 0.64590900 1 I I19 1 0.49879900 0.99759800 0.14590900 1 I I20 1 0.00240200 0.50120100 0.14590900 1 I I21 1 0.50120100 0.49879900 0.64590900 1 " 680048,mp-680048,False,0.0,-1.071270019090909,1998,"# generated using pymatgen data_RbW3Br7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.15868963 _cell_length_b 13.15868963 _cell_length_c 10.03608291 _cell_angle_alpha 69.68469357 _cell_angle_beta 69.68469357 _cell_angle_gamma 74.39763737 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbW3Br7 _chemical_formula_sum 'Rb4 W12 Br28' _cell_volume 1506.37147521 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.43109900 0.56890100 0.25000000 1 Rb Rb1 1 0.56890100 0.43109900 0.75000000 1 Rb Rb2 1 0.00000000 0.00000000 0.00000000 1 Rb Rb3 1 0.00000000 0.00000000 0.50000000 1 W W4 1 0.04597600 0.34742400 0.05271300 1 W W5 1 0.65257600 0.95402400 0.44728700 1 W W6 1 0.95402400 0.65257600 0.94728700 1 W W7 1 0.34742400 0.04597600 0.55271300 1 W W8 1 0.06650500 0.51221800 0.13097100 1 W W9 1 0.48778200 0.93349500 0.36902900 1 W W10 1 0.93349500 0.48778200 0.86902900 1 W W11 1 0.51221800 0.06650500 0.63097100 1 W W12 1 0.86841200 0.48322700 0.15255200 1 W W13 1 0.51677300 0.13158800 0.34744800 1 W W14 1 0.13158800 0.51677300 0.84744800 1 W W15 1 0.48322700 0.86841200 0.65255200 1 Br Br16 1 0.84925700 0.31726900 0.07209600 1 Br Br17 1 0.68273100 0.15074300 0.42790400 1 Br Br18 1 0.15074300 0.68273100 0.92790500 1 Br Br19 1 0.31726900 0.84925700 0.57209600 1 Br Br20 1 0.88952000 0.64761600 0.23009800 1 Br Br21 1 0.35238400 0.11048000 0.26990200 1 Br Br22 1 0.11048000 0.35238400 0.76990200 1 Br Br23 1 0.64761600 0.88952000 0.73009800 1 Br Br24 1 0.24379400 0.37641000 0.02985000 1 Br Br25 1 0.62359000 0.75620600 0.47015000 1 Br Br26 1 0.75620600 0.62359000 0.97015000 1 Br Br27 1 0.37641000 0.24379400 0.52985000 1 Br Br28 1 0.97997600 0.34296600 0.33694900 1 Br Br29 1 0.65703400 0.02002400 0.16305100 1 Br Br30 1 0.02002400 0.65703400 0.66305100 1 Br Br31 1 0.34296600 0.97997600 0.83694900 1 Br Br32 1 0.11508700 0.13067600 0.13112500 1 Br Br33 1 0.86932400 0.88491300 0.36887500 1 Br Br34 1 0.88491300 0.86932400 0.86887500 1 Br Br35 1 0.13067600 0.11508700 0.63112500 1 Br Br36 1 0.15886700 0.52952300 0.31258000 1 Br Br37 1 0.47047700 0.84113300 0.18742000 1 Br Br38 1 0.84113300 0.47047700 0.68742000 1 Br Br39 1 0.52952300 0.15886700 0.81258000 1 Br Br40 1 0.68125000 0.46140800 0.36448900 1 Br Br41 1 0.53859200 0.31875000 0.13551100 1 Br Br42 1 0.31875000 0.53859200 0.63551100 1 Br Br43 1 0.46140800 0.68125000 0.86448900 1 " 29748,mp-29748,False,0.0,-0.5872712249999997,1998,"# generated using pymatgen data_TePdI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10910500 _cell_length_b 8.10910500 _cell_length_c 5.70069800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePdI _chemical_formula_sum 'Te4 Pd4 I4' _cell_volume 374.86412703 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.00000000 0.20984600 0.00000000 1 Te Te1 1 0.20984600 0.00000000 0.50000000 1 Te Te2 1 0.79015300 0.00000000 0.50000000 1 Te Te3 1 0.00000000 0.79015300 0.00000000 1 Pd Pd4 1 0.24926800 0.00000000 0.00000000 1 Pd Pd5 1 0.00000000 0.75073200 0.50000000 1 Pd Pd6 1 0.00000000 0.24926800 0.50000000 1 Pd Pd7 1 0.75073200 0.00000000 0.00000000 1 I I8 1 0.50000000 0.23221100 0.00000000 1 I I9 1 0.23221100 0.50000000 0.50000000 1 I I10 1 0.76778900 0.50000000 0.50000000 1 I I11 1 0.50000000 0.76778900 0.00000000 1 " 505551,mp-505551,False,0.0003501581944496124,-2.0762302364814818,1998,"# generated using pymatgen data_InPH2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51573400 _cell_length_b 5.56834958 _cell_length_c 6.65093874 _cell_angle_alpha 97.17663586 _cell_angle_beta 94.36122782 _cell_angle_gamma 107.21620288 _symmetry_Int_Tables_number 1 _chemical_formula_structural InPH2O5 _chemical_formula_sum 'In2 P2 H4 O10' _cell_volume 192.21108515 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.13905500 0.73316800 0.22138600 1 In In1 1 0.86094500 0.26683200 0.77861400 1 P P2 1 0.76546600 0.12383700 0.25622700 1 P P3 1 0.23453400 0.87616300 0.74377300 1 H H4 1 0.58037800 0.62902200 0.21461700 1 H H5 1 0.41962200 0.37097800 0.78538300 1 H H6 1 0.40635900 0.35389200 0.26017800 1 H H7 1 0.59364100 0.64610800 0.73982200 1 O O8 1 0.13981300 0.66222300 0.88234000 1 O O9 1 0.86018700 0.33777700 0.11766000 1 O O10 1 0.82196000 0.87853400 0.16159400 1 O O11 1 0.17804000 0.12146600 0.83840600 1 O O12 1 0.47214000 0.06918700 0.25343700 1 O O13 1 0.52786000 0.93081300 0.74656300 1 O O14 1 0.08407100 0.77067900 0.53273600 1 O O15 1 0.91592900 0.22932100 0.46726400 1 O O16 1 0.42068200 0.53789900 0.26844100 1 O O17 1 0.57931800 0.46210100 0.73155900 1 " 29755,mp-29755,False,0.09318767479167,-3.2870262356250004,1998,"# generated using pymatgen data_CaSi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62684200 _cell_length_b 7.31331135 _cell_length_c 7.62781446 _cell_angle_alpha 69.50773535 _cell_angle_beta 81.40642577 _cell_angle_gamma 84.86474286 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi2O5 _chemical_formula_sum 'Ca4 Si8 O20' _cell_volume 342.11845156 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.61019500 0.02875700 0.21369800 1 Ca Ca1 1 0.38980500 0.97124300 0.78630200 1 Ca Ca2 1 0.81624500 0.45811000 0.32096900 1 Ca Ca3 1 0.18375500 0.54189000 0.67903100 1 Si Si4 1 0.66066500 0.68374100 0.57936200 1 Si Si5 1 0.33933500 0.31625900 0.42063800 1 Si Si6 1 0.12593600 0.19859800 0.07019300 1 Si Si7 1 0.87406400 0.80140200 0.92980700 1 Si Si8 1 0.80202600 0.24712600 0.77942800 1 Si Si9 1 0.19797400 0.75287400 0.22057200 1 Si Si10 1 0.00000000 0.00000000 0.50000000 1 Si Si11 1 0.50000000 0.50000000 0.00000000 1 O O12 1 0.75198400 0.60106800 0.98644900 1 O O13 1 0.24801600 0.39893200 0.01355100 1 O O14 1 0.47610600 0.65239000 0.75829400 1 O O15 1 0.52389400 0.34761000 0.24170600 1 O O16 1 0.62076400 0.30474900 0.93463000 1 O O17 1 0.37923600 0.69525100 0.06537000 1 O O18 1 0.24878600 0.10025800 0.46015500 1 O O19 1 0.75121400 0.89974200 0.53984500 1 O O20 1 0.02163700 0.22662300 0.87753300 1 O O21 1 0.97836300 0.77337700 0.12246700 1 O O22 1 0.88449100 0.18997600 0.58147000 1 O O23 1 0.11550900 0.81002400 0.41853000 1 O O24 1 0.28132200 0.00378800 0.09764100 1 O O25 1 0.71867800 0.99621200 0.90235900 1 O O26 1 0.17258400 0.50183900 0.36546900 1 O O27 1 0.82741600 0.49816100 0.63453100 1 O O28 1 0.05015500 0.84241200 0.74427400 1 O O29 1 0.94984500 0.15758800 0.25572600 1 O O30 1 0.42617500 0.30062100 0.61238700 1 O O31 1 0.57382500 0.69937900 0.38761300 1 " 29785,mp-29785,False,0.012172827588234014,-0.3747672320588227,1998,"# generated using pymatgen data_Zr2(V2Sb3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.76661400 _cell_length_b 9.76661400 _cell_length_c 7.24146100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2(V2Sb3)3 _chemical_formula_sum 'Zr4 V12 Sb18' _cell_volume 690.73942298 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.00000000 0.08525800 1 Zr Zr1 1 0.00000000 0.50000000 0.91474200 1 Zr Zr2 1 0.50000000 0.00000000 0.58695900 1 Zr Zr3 1 0.00000000 0.50000000 0.41304100 1 V V4 1 0.13893100 0.00000000 0.15926600 1 V V5 1 0.36106900 0.50000000 0.84073400 1 V V6 1 0.00000000 0.13893100 0.84073400 1 V V7 1 0.50000000 0.63893100 0.15926600 1 V V8 1 0.00000000 0.86106900 0.84073400 1 V V9 1 0.86106900 0.00000000 0.15926600 1 V V10 1 0.25000000 0.75000000 0.00000000 1 V V11 1 0.25000000 0.25000000 0.00000000 1 V V12 1 0.75000000 0.75000000 0.00000000 1 V V13 1 0.63893100 0.50000000 0.84073400 1 V V14 1 0.50000000 0.36106900 0.15926600 1 V V15 1 0.75000000 0.25000000 0.00000000 1 Sb Sb16 1 0.82730800 0.67269200 0.65309500 1 Sb Sb17 1 0.25194300 0.00000000 0.81729900 1 Sb Sb18 1 0.24805700 0.50000000 0.18270100 1 Sb Sb19 1 0.67269200 0.17269200 0.34690500 1 Sb Sb20 1 0.17269200 0.32730800 0.65309500 1 Sb Sb21 1 0.82730800 0.32730800 0.65309500 1 Sb Sb22 1 0.75194300 0.50000000 0.18270100 1 Sb Sb23 1 0.32730800 0.82730800 0.34690500 1 Sb Sb24 1 0.00000000 0.25194300 0.18270100 1 Sb Sb25 1 0.67269200 0.82730800 0.34690500 1 Sb Sb26 1 0.00000000 0.00000000 0.50000000 1 Sb Sb27 1 0.50000000 0.75194300 0.81729900 1 Sb Sb28 1 0.00000000 0.74805700 0.18270100 1 Sb Sb29 1 0.17269200 0.67269200 0.65309500 1 Sb Sb30 1 0.74805700 0.00000000 0.81729900 1 Sb Sb31 1 0.32730800 0.17269200 0.34690500 1 Sb Sb32 1 0.50000000 0.24805700 0.81729900 1 Sb Sb33 1 0.50000000 0.50000000 0.50000000 1 " 29787,mp-29787,False,0.0,-2.309595011979166,1998,"# generated using pymatgen data_Ba5Pt2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.34119785 _cell_length_b 10.34119785 _cell_length_c 9.03017600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Pt2O9 _chemical_formula_sum 'Ba15 Pt6 O27' _cell_volume 836.31241751 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.03229900 0.69674800 0.26391000 1 Ba Ba1 1 0.30325200 0.33555100 0.26391000 1 Ba Ba2 1 0.66444900 0.96770100 0.26391000 1 Ba Ba3 1 0.33555100 0.30325200 0.73609000 1 Ba Ba4 1 0.96770100 0.66444900 0.73609000 1 Ba Ba5 1 0.69674800 0.03229900 0.73609000 1 Ba Ba6 1 0.00000000 0.00000000 0.00000000 1 Ba Ba7 1 0.33333300 0.66666700 0.75200300 1 Ba Ba8 1 0.66666700 0.33333300 0.24799700 1 Ba Ba9 1 0.63383400 0.63383400 0.00000000 1 Ba Ba10 1 0.00000000 0.36616600 0.00000000 1 Ba Ba11 1 0.36616600 0.00000000 0.00000000 1 Ba Ba12 1 0.67095400 0.67095400 0.50000000 1 Ba Ba13 1 0.00000000 0.32904600 0.50000000 1 Ba Ba14 1 0.32904600 0.00000000 0.50000000 1 Pt Pt15 1 0.33333300 0.66666700 0.09825400 1 Pt Pt16 1 0.66666700 0.33333300 0.90174600 1 Pt Pt17 1 0.33333300 0.66666700 0.40785000 1 Pt Pt18 1 0.66666700 0.33333300 0.59215000 1 Pt Pt19 1 0.00000000 0.00000000 0.34540700 1 Pt Pt20 1 0.00000000 0.00000000 0.65459300 1 O O21 1 0.14814200 0.14814200 0.50000000 1 O O22 1 0.00000000 0.85185800 0.50000000 1 O O23 1 0.85185800 0.00000000 0.50000000 1 O O24 1 0.17601000 0.68253600 0.53277300 1 O O25 1 0.31746400 0.49347400 0.53277300 1 O O26 1 0.50652600 0.82399000 0.53277300 1 O O27 1 0.49347400 0.31746400 0.46722700 1 O O28 1 0.82399000 0.50652600 0.46722700 1 O O29 1 0.68253600 0.17601000 0.46722700 1 O O30 1 0.52202100 0.17251100 0.74697000 1 O O31 1 0.82748900 0.34950900 0.74697000 1 O O32 1 0.65049100 0.47797900 0.74697000 1 O O33 1 0.34950900 0.82748900 0.25303000 1 O O34 1 0.47797900 0.65049100 0.25303000 1 O O35 1 0.17251100 0.52202100 0.25303000 1 O O36 1 0.00618500 0.17396900 0.77890300 1 O O37 1 0.82603100 0.83221600 0.77890300 1 O O38 1 0.16778400 0.99381500 0.77890300 1 O O39 1 0.83221600 0.82603100 0.22109700 1 O O40 1 0.99381500 0.16778400 0.22109700 1 O O41 1 0.17396900 0.00618500 0.22109700 1 O O42 1 0.82537700 0.50993500 0.02696900 1 O O43 1 0.49006500 0.31544200 0.02696900 1 O O44 1 0.68455800 0.17462300 0.02696900 1 O O45 1 0.31544200 0.49006500 0.97303100 1 O O46 1 0.17462300 0.68455800 0.97303100 1 O O47 1 0.50993500 0.82537700 0.97303100 1 " 571242,mp-571242,False,0.0013371835714304225,-1.7671267939285715,1998,"# generated using pymatgen data_Rb2CoCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38708500 _cell_length_b 9.38057000 _cell_length_c 12.93292500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CoCl4 _chemical_formula_sum 'Rb8 Co4 Cl16' _cell_volume 896.18791652 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25054900 0.48893800 0.17839400 1 Rb Rb1 1 0.25158700 0.63036800 0.59093600 1 Rb Rb2 1 0.75158700 0.86963200 0.09093600 1 Rb Rb3 1 0.75158700 0.36963200 0.40906400 1 Rb Rb4 1 0.25158700 0.13036800 0.90906400 1 Rb Rb5 1 0.75054900 0.01106200 0.67839400 1 Rb Rb6 1 0.25054900 0.98893800 0.32160600 1 Rb Rb7 1 0.75054900 0.51106200 0.82160600 1 Co Co8 1 0.25097900 0.72345600 0.92168200 1 Co Co9 1 0.75097900 0.27654400 0.07831800 1 Co Co10 1 0.25097900 0.22345600 0.57831800 1 Co Co11 1 0.75097900 0.77654400 0.42168200 1 Cl Cl12 1 0.75529600 0.17744000 0.91842400 1 Cl Cl13 1 0.50099800 0.18733900 0.15438600 1 Cl Cl14 1 0.75529600 0.67744000 0.58157600 1 Cl Cl15 1 0.50099800 0.68733900 0.34561400 1 Cl Cl16 1 0.00099800 0.31266100 0.65438600 1 Cl Cl17 1 0.00099800 0.81266100 0.84561400 1 Cl Cl18 1 0.75639100 0.51603000 0.08069700 1 Cl Cl19 1 0.25639100 0.98397000 0.58069700 1 Cl Cl20 1 0.25639100 0.48397000 0.91930300 1 Cl Cl21 1 0.49320000 0.80710000 0.83524700 1 Cl Cl22 1 0.99320000 0.19290000 0.16475300 1 Cl Cl23 1 0.75639100 0.01603000 0.41930300 1 Cl Cl24 1 0.25529600 0.82256000 0.08157600 1 Cl Cl25 1 0.99320000 0.69290000 0.33524700 1 Cl Cl26 1 0.49320000 0.30710000 0.66475300 1 Cl Cl27 1 0.25529600 0.32256000 0.41842400 1 " 29788,mp-29788,False,0.03733113554687506,-3.7248435408125,1998,"# generated using pymatgen data_KTb3F12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89363739 _cell_length_b 6.89363739 _cell_length_c 6.89363739 _cell_angle_alpha 108.91370176 _cell_angle_beta 108.91370176 _cell_angle_gamma 110.59210653 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTb3F12 _chemical_formula_sum 'K1 Tb3 F12' _cell_volume 252.11486893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Tb Tb1 1 0.25000000 0.75000000 0.50000000 1 Tb Tb2 1 0.50000000 0.50000000 0.00000000 1 Tb Tb3 1 0.75000000 0.25000000 0.50000000 1 F F4 1 0.55443300 0.34441300 0.24715900 1 F F5 1 0.30727300 0.55443300 0.21002000 1 F F6 1 0.34441300 0.09725400 0.78998000 1 F F7 1 0.09725400 0.30727300 0.75284100 1 F F8 1 0.34171400 0.01335800 0.35507200 1 F F9 1 0.98664200 0.34171400 0.32835600 1 F F10 1 0.01335800 0.65828600 0.67164400 1 F F11 1 0.65828600 0.98664200 0.64492800 1 F F12 1 0.90274600 0.69272700 0.24715900 1 F F13 1 0.65558700 0.90274600 0.21002000 1 F F14 1 0.69272700 0.44556700 0.78998000 1 F F15 1 0.44556700 0.65558700 0.75284100 1 " 15901,mp-15901,False,0.044880960000023506,-3.213342133055555,1998,"# generated using pymatgen data_Li2LaTa2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.70659735 _cell_length_b 9.70659735 _cell_length_c 9.70659735 _cell_angle_alpha 156.21258346 _cell_angle_beta 156.21258346 _cell_angle_gamma 33.89134300 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2LaTa2O7 _chemical_formula_sum 'Li2 La1 Ta2 O7' _cell_volume 148.63642530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.75000000 0.50000000 1 Li Li1 1 0.75000000 0.25000000 0.50000000 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.61292800 0.61292800 0.00000000 1 Ta Ta4 1 0.38707200 0.38707200 0.00000000 1 O O5 1 0.71531300 0.71531300 0.00000000 1 O O6 1 0.50000000 0.50000000 0.00000000 1 O O7 1 0.59710100 0.09710100 0.50000000 1 O O8 1 0.09710100 0.59710100 0.50000000 1 O O9 1 0.90289900 0.40289900 0.50000000 1 O O10 1 0.40289900 0.90289900 0.50000000 1 O O11 1 0.28468700 0.28468700 0.00000000 1 " 29789,mp-29789,False,0.0,-0.9762775381250002,1998,"# generated using pymatgen data_Lu(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.36615419 _cell_length_b 9.36615419 _cell_length_c 9.36615323 _cell_angle_alpha 52.18689382 _cell_angle_beta 52.18689382 _cell_angle_gamma 52.18689282 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(ClO4)3 _chemical_formula_sum 'Lu2 Cl6 O24' _cell_volume 474.32499372 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.94163900 0.94163900 0.94163900 1 Lu Lu1 1 0.44163900 0.44163900 0.44163900 1 Cl Cl2 1 0.53586200 0.15912900 0.80473600 1 Cl Cl3 1 0.15912900 0.80473600 0.53586200 1 Cl Cl4 1 0.80473600 0.53586200 0.15912900 1 Cl Cl5 1 0.65912900 0.03586200 0.30473600 1 Cl Cl6 1 0.03586200 0.30473600 0.65912900 1 Cl Cl7 1 0.30473600 0.65912900 0.03586200 1 O O8 1 0.72144100 0.11666300 0.79354800 1 O O9 1 0.11666300 0.79354800 0.72144100 1 O O10 1 0.79354800 0.72144100 0.11666300 1 O O11 1 0.61666300 0.22144100 0.29354800 1 O O12 1 0.22144100 0.29354800 0.61666300 1 O O13 1 0.29354800 0.61666300 0.22144100 1 O O14 1 0.42476300 0.37344900 0.74292000 1 O O15 1 0.37344900 0.74292000 0.42476300 1 O O16 1 0.49355600 0.55437500 0.92787100 1 O O17 1 0.92787100 0.49355600 0.55437500 1 O O18 1 0.55437500 0.92787100 0.49355600 1 O O19 1 0.99355600 0.42787100 0.05437500 1 O O20 1 0.05437500 0.99355600 0.42787100 1 O O21 1 0.42787100 0.05437500 0.99355600 1 O O22 1 0.14975800 0.61527600 0.08251400 1 O O23 1 0.08251400 0.14975800 0.61527600 1 O O24 1 0.61527600 0.08251400 0.14975800 1 O O25 1 0.64975800 0.58251400 0.11527600 1 O O26 1 0.11527600 0.64975800 0.58251400 1 O O27 1 0.58251400 0.11527600 0.64975800 1 O O28 1 0.24292000 0.87344900 0.92476300 1 O O29 1 0.92476300 0.24292000 0.87344900 1 O O30 1 0.87344900 0.92476300 0.24292000 1 O O31 1 0.74292000 0.42476300 0.37344900 1 " 10240,mp-10240,False,0.0,-1.2034788686111106,1998,"# generated using pymatgen data_ScNiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73735400 _cell_length_b 6.33682400 _cell_length_c 7.09441100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScNiP _chemical_formula_sum 'Sc4 Ni4 P4' _cell_volume 168.01661309 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.75000000 0.47878800 0.81566600 1 Sc Sc1 1 0.25000000 0.02121200 0.31566600 1 Sc Sc2 1 0.75000000 0.97878800 0.68433400 1 Sc Sc3 1 0.25000000 0.52121200 0.18433400 1 Ni Ni4 1 0.25000000 0.64019500 0.56084900 1 Ni Ni5 1 0.25000000 0.14019500 0.93915100 1 Ni Ni6 1 0.75000000 0.85980500 0.06084900 1 Ni Ni7 1 0.75000000 0.35980500 0.43915100 1 P P8 1 0.25000000 0.76617800 0.88111400 1 P P9 1 0.25000000 0.26617800 0.61888600 1 P P10 1 0.75000000 0.23382200 0.11888600 1 P P11 1 0.75000000 0.73382200 0.38111400 1 " 29790,mp-29790,False,0.002476963125000786,-0.9185743609374999,1998,"# generated using pymatgen data_U3Te5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12872000 _cell_length_b 14.09334500 _cell_length_c 16.26473700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Te5 _chemical_formula_sum 'U12 Te20' _cell_volume 946.40398356 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.25000000 0.24982600 0.88034000 1 U U1 1 0.75000000 0.75017400 0.11966000 1 U U2 1 0.75000000 0.74982600 0.61966000 1 U U3 1 0.25000000 0.25017400 0.38034000 1 U U4 1 0.25000000 0.93079000 0.86059600 1 U U5 1 0.75000000 0.06921000 0.13940400 1 U U6 1 0.75000000 0.43079000 0.63940400 1 U U7 1 0.25000000 0.56921000 0.36059600 1 U U8 1 0.25000000 0.09025800 0.62656200 1 U U9 1 0.75000000 0.90974200 0.37343800 1 U U10 1 0.75000000 0.59025800 0.87343800 1 U U11 1 0.25000000 0.40974200 0.12656200 1 Te Te12 1 0.25000000 0.91899500 0.07523100 1 Te Te13 1 0.75000000 0.08100500 0.92476900 1 Te Te14 1 0.75000000 0.41899500 0.42476900 1 Te Te15 1 0.25000000 0.58100500 0.57523100 1 Te Te16 1 0.25000000 0.45376200 0.78479000 1 Te Te17 1 0.75000000 0.54623800 0.21521000 1 Te Te18 1 0.75000000 0.95376200 0.71521000 1 Te Te19 1 0.25000000 0.04623800 0.28479000 1 Te Te20 1 0.25000000 0.72093300 0.76447300 1 Te Te21 1 0.75000000 0.27906700 0.23552700 1 Te Te22 1 0.75000000 0.22093300 0.73552700 1 Te Te23 1 0.25000000 0.77906700 0.26447300 1 Te Te24 1 0.25000000 0.61028700 0.02499900 1 Te Te25 1 0.75000000 0.38971300 0.97500100 1 Te Te26 1 0.75000000 0.11028700 0.47500100 1 Te Te27 1 0.25000000 0.88971300 0.52499900 1 Te Te28 1 0.25000000 0.20262300 0.06712100 1 Te Te29 1 0.75000000 0.79737700 0.93287900 1 Te Te30 1 0.75000000 0.70262300 0.43287900 1 Te Te31 1 0.25000000 0.29737700 0.56712100 1 " 505335,mp-505335,False,0.0,-0.5932865216293102,1998,"# generated using pymatgen data_Ho2Mn3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.56462700 _cell_length_b 10.56462700 _cell_length_c 5.40579700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Mn3Si5 _chemical_formula_sum 'Ho8 Mn12 Si20' _cell_volume 603.34826666 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.23647000 0.07562200 0.00000000 1 Ho Ho1 1 0.07562200 0.76353000 0.00000000 1 Ho Ho2 1 0.92437800 0.23647000 0.00000000 1 Ho Ho3 1 0.76353000 0.92437800 0.00000000 1 Ho Ho4 1 0.26353000 0.57562200 0.50000000 1 Ho Ho5 1 0.73647000 0.42437800 0.50000000 1 Ho Ho6 1 0.57562200 0.73647000 0.50000000 1 Ho Ho7 1 0.42437800 0.26353000 0.50000000 1 Mn Mn8 1 0.50000000 0.00000000 0.25000000 1 Mn Mn9 1 0.00000000 0.50000000 0.25000000 1 Mn Mn10 1 0.50000000 0.00000000 0.75000000 1 Mn Mn11 1 0.00000000 0.50000000 0.75000000 1 Mn Mn12 1 0.35443900 0.37863600 0.00000000 1 Mn Mn13 1 0.37863600 0.64556100 0.00000000 1 Mn Mn14 1 0.62136400 0.35443900 0.00000000 1 Mn Mn15 1 0.64556100 0.62136400 0.00000000 1 Mn Mn16 1 0.14556100 0.87863600 0.50000000 1 Mn Mn17 1 0.85443900 0.12136400 0.50000000 1 Mn Mn18 1 0.87863600 0.85443900 0.50000000 1 Mn Mn19 1 0.12136400 0.14556100 0.50000000 1 Si Si20 1 0.00000000 0.00000000 0.25776300 1 Si Si21 1 0.50000000 0.50000000 0.24223700 1 Si Si22 1 0.00000000 0.00000000 0.74223700 1 Si Si23 1 0.50000000 0.50000000 0.75776300 1 Si Si24 1 0.67476900 0.17476900 0.25000000 1 Si Si25 1 0.17476900 0.32523100 0.25000000 1 Si Si26 1 0.82523100 0.67476900 0.25000000 1 Si Si27 1 0.32523100 0.82523100 0.25000000 1 Si Si28 1 0.32523100 0.82523100 0.75000000 1 Si Si29 1 0.82523100 0.67476900 0.75000000 1 Si Si30 1 0.17476900 0.32523100 0.75000000 1 Si Si31 1 0.67476900 0.17476900 0.75000000 1 Si Si32 1 0.47578300 0.18528400 0.00000000 1 Si Si33 1 0.18528400 0.52421700 0.00000000 1 Si Si34 1 0.81471600 0.47578300 0.00000000 1 Si Si35 1 0.52421700 0.81471600 0.00000000 1 Si Si36 1 0.02421700 0.68528400 0.50000000 1 Si Si37 1 0.97578300 0.31471600 0.50000000 1 Si Si38 1 0.68528400 0.97578300 0.50000000 1 Si Si39 1 0.31471600 0.02421700 0.50000000 1 " 15902,mp-15902,False,0.04006719722688423,-3.209824669215687,1998,"# generated using pymatgen data_Li2Ca2Ta3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.56230427 _cell_length_b 13.56230427 _cell_length_c 13.56230427 _cell_angle_alpha 163.09418376 _cell_angle_beta 163.09418376 _cell_angle_gamma 23.99680482 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ca2Ta3O10 _chemical_formula_sum 'Li2 Ca2 Ta3 O10' _cell_volume 210.90228502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.75000000 0.50000000 1 Li Li1 1 0.75000000 0.25000000 0.50000000 1 Ca Ca2 1 0.41507000 0.41507000 0.00000000 1 Ca Ca3 1 0.58493000 0.58493000 0.00000000 1 Ta Ta4 1 0.84550000 0.84550000 0.00000000 1 Ta Ta5 1 0.00000000 0.00000000 0.00000000 1 Ta Ta6 1 0.15450000 0.15450000 0.00000000 1 O O7 1 0.35552300 0.85552300 0.50000000 1 O O8 1 0.77394500 0.77394500 0.00000000 1 O O9 1 0.22605500 0.22605500 0.00000000 1 O O10 1 0.50000000 0.00000000 0.50000000 1 O O11 1 0.85552300 0.35552300 0.50000000 1 O O12 1 0.00000000 0.50000000 0.50000000 1 O O13 1 0.92517500 0.92517500 0.00000000 1 O O14 1 0.07482500 0.07482500 0.00000000 1 O O15 1 0.14447700 0.64447700 0.50000000 1 O O16 1 0.64447700 0.14447700 0.50000000 1 " 505334,mp-505334,False,0.0,-0.59194313787931,1998,"# generated using pymatgen data_Dy2Mn3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.56816100 _cell_length_b 10.56816100 _cell_length_c 5.42832500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Mn3Si5 _chemical_formula_sum 'Dy8 Mn12 Si20' _cell_volume 606.26805209 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.23695200 0.07430200 0.00000000 1 Dy Dy1 1 0.07430200 0.76304800 0.00000000 1 Dy Dy2 1 0.92569800 0.23695200 0.00000000 1 Dy Dy3 1 0.76304800 0.92569800 0.00000000 1 Dy Dy4 1 0.26304800 0.57430200 0.50000000 1 Dy Dy5 1 0.73695200 0.42569800 0.50000000 1 Dy Dy6 1 0.57430200 0.73695200 0.50000000 1 Dy Dy7 1 0.42569800 0.26304800 0.50000000 1 Mn Mn8 1 0.50000000 0.00000000 0.25000000 1 Mn Mn9 1 0.00000000 0.50000000 0.25000000 1 Mn Mn10 1 0.50000000 0.00000000 0.75000000 1 Mn Mn11 1 0.00000000 0.50000000 0.75000000 1 Mn Mn12 1 0.35548400 0.37894000 0.00000000 1 Mn Mn13 1 0.37894000 0.64451600 0.00000000 1 Mn Mn14 1 0.62106000 0.35548400 0.00000000 1 Mn Mn15 1 0.64451600 0.62106000 0.00000000 1 Mn Mn16 1 0.14451600 0.87894000 0.50000000 1 Mn Mn17 1 0.85548400 0.12106000 0.50000000 1 Mn Mn18 1 0.87894000 0.85548400 0.50000000 1 Mn Mn19 1 0.12106000 0.14451600 0.50000000 1 Si Si20 1 0.00000000 0.00000000 0.25814800 1 Si Si21 1 0.50000000 0.50000000 0.24185200 1 Si Si22 1 0.00000000 0.00000000 0.74185200 1 Si Si23 1 0.50000000 0.50000000 0.75814800 1 Si Si24 1 0.67554100 0.17554100 0.25000000 1 Si Si25 1 0.17554100 0.32445900 0.25000000 1 Si Si26 1 0.82445900 0.67554100 0.25000000 1 Si Si27 1 0.32445900 0.82445900 0.25000000 1 Si Si28 1 0.32445900 0.82445900 0.75000000 1 Si Si29 1 0.82445900 0.67554100 0.75000000 1 Si Si30 1 0.17554100 0.32445900 0.75000000 1 Si Si31 1 0.67554100 0.17554100 0.75000000 1 Si Si32 1 0.47657100 0.18483500 0.00000000 1 Si Si33 1 0.18483500 0.52342900 0.00000000 1 Si Si34 1 0.81516500 0.47657100 0.00000000 1 Si Si35 1 0.52342900 0.81516500 0.00000000 1 Si Si36 1 0.02342900 0.68483500 0.50000000 1 Si Si37 1 0.97657100 0.31516500 0.50000000 1 Si Si38 1 0.68483500 0.97657100 0.50000000 1 Si Si39 1 0.31516500 0.02342900 0.50000000 1 " 505333,mp-505333,False,0.0,-0.8643698402777792,1998,"# generated using pymatgen data_Hf5CoAs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68050100 _cell_length_b 10.45516900 _cell_length_c 17.41794000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5CoAs3 _chemical_formula_sum 'Hf20 Co4 As12' _cell_volume 670.24685916 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25000000 0.18470000 0.36803300 1 Hf Hf1 1 0.75000000 0.81530000 0.63196700 1 Hf Hf2 1 0.75000000 0.68470000 0.13196700 1 Hf Hf3 1 0.25000000 0.31530000 0.86803300 1 Hf Hf4 1 0.25000000 0.87959400 0.47814400 1 Hf Hf5 1 0.75000000 0.12040600 0.52185600 1 Hf Hf6 1 0.75000000 0.37959400 0.02185600 1 Hf Hf7 1 0.25000000 0.62040600 0.97814400 1 Hf Hf8 1 0.25000000 0.94323200 0.07731400 1 Hf Hf9 1 0.75000000 0.05676800 0.92268600 1 Hf Hf10 1 0.75000000 0.44323200 0.42268600 1 Hf Hf11 1 0.25000000 0.55676800 0.57731400 1 Hf Hf12 1 0.25000000 0.24192100 0.16693800 1 Hf Hf13 1 0.75000000 0.75807900 0.83306200 1 Hf Hf14 1 0.75000000 0.74192100 0.33306200 1 Hf Hf15 1 0.25000000 0.25807900 0.66693800 1 Hf Hf16 1 0.25000000 0.51597300 0.27619200 1 Hf Hf17 1 0.75000000 0.48402700 0.72380800 1 Hf Hf18 1 0.75000000 0.01597300 0.22380800 1 Hf Hf19 1 0.25000000 0.98402700 0.77619200 1 Co Co20 1 0.25000000 0.63132600 0.40837700 1 Co Co21 1 0.75000000 0.36867400 0.59162300 1 Co Co22 1 0.75000000 0.13132600 0.09162300 1 Co Co23 1 0.25000000 0.86867400 0.90837700 1 As As24 1 0.25000000 0.49119800 0.11884400 1 As As25 1 0.75000000 0.50880200 0.88115600 1 As As26 1 0.75000000 0.99119800 0.38115600 1 As As27 1 0.25000000 0.00880200 0.61884400 1 As As28 1 0.25000000 0.81471400 0.21930900 1 As As29 1 0.75000000 0.18528600 0.78069100 1 As As30 1 0.75000000 0.31471400 0.28069100 1 As As31 1 0.25000000 0.68528600 0.71930900 1 As As32 1 0.25000000 0.18872300 0.00730100 1 As As33 1 0.75000000 0.81127700 0.99269900 1 As As34 1 0.75000000 0.68872300 0.49269900 1 As As35 1 0.25000000 0.31127700 0.50730100 1 " 505330,mp-505330,False,0.0,-0.5932406022126436,1998,"# generated using pymatgen data_Tm2Mn3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.52899000 _cell_length_b 10.52899000 _cell_length_c 5.36936200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Mn3Si5 _chemical_formula_sum 'Tm8 Mn12 Si20' _cell_volume 595.24548691 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.23612600 0.07606500 0.00000000 1 Tm Tm1 1 0.07606500 0.76387400 0.00000000 1 Tm Tm2 1 0.92393500 0.23612600 0.00000000 1 Tm Tm3 1 0.76387400 0.92393500 0.00000000 1 Tm Tm4 1 0.26387400 0.57606500 0.50000000 1 Tm Tm5 1 0.73612600 0.42393500 0.50000000 1 Tm Tm6 1 0.57606500 0.73612600 0.50000000 1 Tm Tm7 1 0.42393500 0.26387400 0.50000000 1 Mn Mn8 1 0.50000000 0.00000000 0.25000000 1 Mn Mn9 1 0.00000000 0.50000000 0.25000000 1 Mn Mn10 1 0.50000000 0.00000000 0.75000000 1 Mn Mn11 1 0.00000000 0.50000000 0.75000000 1 Mn Mn12 1 0.35407800 0.37857400 0.00000000 1 Mn Mn13 1 0.37857400 0.64592200 0.00000000 1 Mn Mn14 1 0.62142600 0.35407800 0.00000000 1 Mn Mn15 1 0.64592200 0.62142600 0.00000000 1 Mn Mn16 1 0.14592200 0.87857400 0.50000000 1 Mn Mn17 1 0.85407800 0.12142600 0.50000000 1 Mn Mn18 1 0.87857400 0.85407800 0.50000000 1 Mn Mn19 1 0.12142600 0.14592200 0.50000000 1 Si Si20 1 0.00000000 0.00000000 0.25540400 1 Si Si21 1 0.50000000 0.50000000 0.24459600 1 Si Si22 1 0.00000000 0.00000000 0.74459600 1 Si Si23 1 0.50000000 0.50000000 0.75540400 1 Si Si24 1 0.67449700 0.17449700 0.25000000 1 Si Si25 1 0.17449700 0.32550300 0.25000000 1 Si Si26 1 0.82550300 0.67449700 0.25000000 1 Si Si27 1 0.32550300 0.82550300 0.25000000 1 Si Si28 1 0.32550300 0.82550300 0.75000000 1 Si Si29 1 0.82550300 0.67449700 0.75000000 1 Si Si30 1 0.17449700 0.32550300 0.75000000 1 Si Si31 1 0.67449700 0.17449700 0.75000000 1 Si Si32 1 0.47453000 0.18556900 0.00000000 1 Si Si33 1 0.18556900 0.52547000 0.00000000 1 Si Si34 1 0.81443100 0.47453000 0.00000000 1 Si Si35 1 0.52547000 0.81443100 0.00000000 1 Si Si36 1 0.02547000 0.68556900 0.50000000 1 Si Si37 1 0.97453000 0.31443100 0.50000000 1 Si Si38 1 0.68556900 0.97453000 0.50000000 1 Si Si39 1 0.31443100 0.02547000 0.50000000 1 " 1202257,mp-1202257,False,0.06897976500000169,-2.1100864055,1998,"# generated using pymatgen data_FeB2P2(HO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.08433245 _cell_length_b 9.08433245 _cell_length_c 6.88850181 _cell_angle_alpha 79.76564738 _cell_angle_beta 79.76564738 _cell_angle_gamma 42.62957153 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeB2P2(HO4)3 _chemical_formula_sum 'Fe2 B4 P4 H6 O24' _cell_volume 377.93553142 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.50000000 0.50000000 1 Fe Fe1 1 0.50000000 0.00000000 0.00000000 1 B B2 1 0.16555700 0.65089400 0.15523000 1 B B3 1 0.34910600 0.83444300 0.34477000 1 B B4 1 0.83444300 0.34910600 0.84477000 1 B B5 1 0.65089400 0.16555600 0.65523000 1 P P6 1 0.76982700 0.51255400 0.17862000 1 P P7 1 0.48744600 0.23017300 0.32138000 1 P P8 1 0.23017300 0.48744600 0.82138000 1 P P9 1 0.51255400 0.76982700 0.67862000 1 H H10 1 0.00000000 0.00000000 0.00000000 1 H H11 1 0.00000000 0.00000000 0.50000000 1 H H12 1 0.84822700 0.82277200 0.23642500 1 H H13 1 0.17722800 0.15177300 0.26357500 1 H H14 1 0.15177300 0.17722800 0.76357500 1 H H15 1 0.82277200 0.84822700 0.73642500 1 O O16 1 0.11354400 0.86040900 0.15136800 1 O O17 1 0.13959100 0.88645600 0.34863200 1 O O18 1 0.88645600 0.13959100 0.84863200 1 O O19 1 0.86040900 0.11354400 0.65136800 1 O O20 1 0.38160300 0.45478400 0.21605900 1 O O21 1 0.54521600 0.61839700 0.28394100 1 O O22 1 0.61839700 0.54521600 0.78394100 1 O O23 1 0.45478400 0.38160300 0.71605900 1 O O24 1 0.99875700 0.68159700 0.27605100 1 O O25 1 0.31840300 0.00124200 0.22394900 1 O O26 1 0.00124300 0.31840300 0.72394900 1 O O27 1 0.68159700 0.99875700 0.77605100 1 O O28 1 0.74443000 0.68289600 0.04670200 1 O O29 1 0.31710400 0.25557000 0.45329800 1 O O30 1 0.25557000 0.31710400 0.95329800 1 O O31 1 0.68289600 0.74443000 0.54670200 1 O O32 1 0.94447400 0.38762000 0.32590300 1 O O33 1 0.61238000 0.05552600 0.17409700 1 O O34 1 0.05552600 0.61238000 0.67409700 1 O O35 1 0.38762000 0.94447400 0.82590300 1 O O36 1 0.85083800 0.33140700 0.05662200 1 O O37 1 0.66859300 0.14916200 0.44337800 1 O O38 1 0.14916200 0.66859300 0.94337800 1 O O39 1 0.33140700 0.85083800 0.55662200 1 " 505341,mp-505341,False,0.0,-0.25229816749999995,1998,"# generated using pymatgen data_Ni2W3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67986500 _cell_length_b 6.67986500 _cell_length_c 6.67986500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2W3N _chemical_formula_sum 'Ni8 W12 N4' _cell_volume 298.05956029 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.06620700 0.06620700 0.06620700 1 Ni Ni1 1 0.31620700 0.18379300 0.81620700 1 Ni Ni2 1 0.81620700 0.31620700 0.18379300 1 Ni Ni3 1 0.18379300 0.81620700 0.31620700 1 Ni Ni4 1 0.43379300 0.93379300 0.56620700 1 Ni Ni5 1 0.56620700 0.43379300 0.93379300 1 Ni Ni6 1 0.93379300 0.56620700 0.43379300 1 Ni Ni7 1 0.68379300 0.68379300 0.68379300 1 W W8 1 0.20036200 0.45036200 0.12500000 1 W W9 1 0.45036200 0.12500000 0.20036200 1 W W10 1 0.95036200 0.37500000 0.79963800 1 W W11 1 0.87500000 0.70036200 0.04963800 1 W W12 1 0.12500000 0.20036200 0.45036200 1 W W13 1 0.79963800 0.95036200 0.37500000 1 W W14 1 0.70036200 0.04963800 0.87500000 1 W W15 1 0.04963800 0.87500000 0.70036200 1 W W16 1 0.62500000 0.29963800 0.54963800 1 W W17 1 0.54963800 0.62500000 0.29963800 1 W W18 1 0.37500000 0.79963800 0.95036200 1 W W19 1 0.29963800 0.54963800 0.62500000 1 N N20 1 0.37500000 0.37500000 0.37500000 1 N N21 1 0.62500000 0.87500000 0.12500000 1 N N22 1 0.12500000 0.62500000 0.87500000 1 N N23 1 0.87500000 0.12500000 0.62500000 1 " 9858,mp-9858,False,0.0,-0.5698631853571433,1998,"# generated using pymatgen data_Ba3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58301256 _cell_length_b 8.58301256 _cell_length_c 12.27184300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.93906139 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Ge4 _chemical_formula_sum 'Ba12 Ge16' _cell_volume 903.52574082 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.50000000 0.74451600 1 Ba Ba1 1 0.50000000 0.00000000 0.25548400 1 Ba Ba2 1 0.00000000 0.50000000 0.25548400 1 Ba Ba3 1 0.50000000 0.00000000 0.74451600 1 Ba Ba4 1 0.50000000 0.50000000 0.32539700 1 Ba Ba5 1 0.50000000 0.50000000 0.67460300 1 Ba Ba6 1 0.00000000 0.00000000 0.16142300 1 Ba Ba7 1 0.00000000 0.00000000 0.83857700 1 Ba Ba8 1 0.33681100 0.33681100 0.00000000 1 Ba Ba9 1 0.66318900 0.66318900 0.00000000 1 Ba Ba10 1 0.84084000 0.15916000 0.50000000 1 Ba Ba11 1 0.15916000 0.84084000 0.50000000 1 Ge Ge12 1 0.80327300 0.80327300 0.34981300 1 Ge Ge13 1 0.19672700 0.19672700 0.34981300 1 Ge Ge14 1 0.80327300 0.80327300 0.65018700 1 Ge Ge15 1 0.19672700 0.19672700 0.65018700 1 Ge Ge16 1 0.29514500 0.70485500 0.13817300 1 Ge Ge17 1 0.70485500 0.29514500 0.13817300 1 Ge Ge18 1 0.70485500 0.29514500 0.86182700 1 Ge Ge19 1 0.29514500 0.70485500 0.86182700 1 Ge Ge20 1 0.06383200 0.65978000 0.00000000 1 Ge Ge21 1 0.93616800 0.34022000 0.00000000 1 Ge Ge22 1 0.65978000 0.06383200 0.00000000 1 Ge Ge23 1 0.34022000 0.93616800 0.00000000 1 Ge Ge24 1 0.58872600 0.80052600 0.50000000 1 Ge Ge25 1 0.41127400 0.19947400 0.50000000 1 Ge Ge26 1 0.80052600 0.58872600 0.50000000 1 Ge Ge27 1 0.19947400 0.41127400 0.50000000 1 " 10234,mp-10234,False,0.0,-2.025215420416666,1998,"# generated using pymatgen data_Sr2BN2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93708100 _cell_length_b 9.93011600 _cell_length_c 10.30454200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2BN2F _chemical_formula_sum 'Sr8 B4 N8 F4' _cell_volume 402.86298416 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.67741800 0.02056400 1 Sr Sr1 1 0.75000000 0.82258200 0.52056400 1 Sr Sr2 1 0.25000000 0.17741800 0.47943600 1 Sr Sr3 1 0.75000000 0.32258200 0.97943600 1 Sr Sr4 1 0.25000000 0.52757700 0.66112700 1 Sr Sr5 1 0.75000000 0.47242300 0.33887300 1 Sr Sr6 1 0.25000000 0.02757700 0.83887300 1 Sr Sr7 1 0.75000000 0.97242300 0.16112700 1 B B8 1 0.25000000 0.72931500 0.32700300 1 B B9 1 0.75000000 0.27068500 0.67299700 1 B B10 1 0.25000000 0.22931500 0.17299700 1 B B11 1 0.75000000 0.77068500 0.82700300 1 N N12 1 0.25000000 0.64821200 0.43318300 1 N N13 1 0.75000000 0.35178800 0.56681700 1 N N14 1 0.25000000 0.14821200 0.06681700 1 N N15 1 0.75000000 0.18374300 0.77213800 1 N N16 1 0.25000000 0.31625700 0.27213800 1 N N17 1 0.75000000 0.68374300 0.72786200 1 N N18 1 0.25000000 0.81625700 0.22786200 1 N N19 1 0.75000000 0.85178800 0.93318300 1 F F20 1 0.75000000 0.54558800 0.10176000 1 F F21 1 0.75000000 0.04558800 0.39824000 1 F F22 1 0.25000000 0.45441200 0.89824000 1 F F23 1 0.25000000 0.95441200 0.60176000 1 " 29829,mp-29829,False,0.0,-0.8897458046527777,1998,"# generated using pymatgen data_LiAuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28736604 _cell_length_b 7.26132796 _cell_length_c 6.42695616 _cell_angle_alpha 63.99253565 _cell_angle_beta 63.57603452 _cell_angle_gamma 52.43142983 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAuS _chemical_formula_sum 'Li4 Au4 S4' _cell_volume 234.61055685 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.14900500 0.14900500 0.85099500 1 Li Li1 1 0.85099500 0.85099500 0.14900500 1 Li Li2 1 0.10099500 0.10099500 0.39900500 1 Li Li3 1 0.39900500 0.39900500 0.10099500 1 Au Au4 1 0.62500000 0.62500000 0.62500000 1 Au Au5 1 0.12500000 0.62500000 0.62500000 1 Au Au6 1 0.62500000 0.62500000 0.12500000 1 Au Au7 1 0.62500000 0.12500000 0.62500000 1 S S8 1 0.03786900 0.46213100 0.46213100 1 S S9 1 0.78786900 0.21213100 0.21213100 1 S S10 1 0.46213100 0.03786900 0.03786900 1 S S11 1 0.21213100 0.78786900 0.78786900 1 " 29756,mp-29756,False,0.0011233785802611251,-2.805382906111111,1998,"# generated using pymatgen data_RbB3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52762500 _cell_length_b 8.53779200 _cell_length_c 8.79848000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbB3O5 _chemical_formula_sum 'Rb4 B12 O20' _cell_volume 490.35252775 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.36320000 0.65637700 0.10658100 1 Rb Rb1 1 0.86320000 0.84362300 0.89341900 1 Rb Rb2 1 0.63680000 0.15637700 0.39341900 1 Rb Rb3 1 0.13680000 0.34362300 0.60658100 1 B B4 1 0.87658200 0.78908400 0.29895100 1 B B5 1 0.37658200 0.71091600 0.70104900 1 B B6 1 0.12341800 0.28908400 0.20104900 1 B B7 1 0.62341800 0.21091600 0.79895100 1 B B8 1 0.12843300 0.00049600 0.24589500 1 B B9 1 0.62843300 0.49950400 0.75410500 1 B B10 1 0.78661200 0.61678100 0.50753200 1 B B11 1 0.28661200 0.88321900 0.49246800 1 B B12 1 0.21338800 0.11678100 0.99246800 1 B B13 1 0.71338800 0.38321900 0.00753200 1 B B14 1 0.87156700 0.50049600 0.25410500 1 B B15 1 0.37156700 0.99950400 0.74589500 1 O O16 1 0.79037200 0.49066400 0.41163400 1 O O17 1 0.91504000 0.93859400 0.24794400 1 O O18 1 0.58496000 0.06140600 0.74794400 1 O O19 1 0.41504000 0.56140600 0.75205600 1 O O20 1 0.75869600 0.60295500 0.66084100 1 O O21 1 0.25869600 0.89704500 0.33915900 1 O O22 1 0.24130400 0.10295500 0.83915900 1 O O23 1 0.74130400 0.39704500 0.16084100 1 O O24 1 0.67228700 0.23220200 0.95203700 1 O O25 1 0.17228700 0.26779800 0.04796300 1 O O26 1 0.32771300 0.73220200 0.54796300 1 O O27 1 0.82771300 0.76779800 0.45203700 1 O O28 1 0.20962800 0.99066400 0.08836600 1 O O29 1 0.70962800 0.50933600 0.91163400 1 O O30 1 0.87561200 0.66502300 0.19958400 1 O O31 1 0.37561200 0.83497700 0.80041600 1 O O32 1 0.12438800 0.16502300 0.30041600 1 O O33 1 0.62438800 0.33497700 0.69958400 1 O O34 1 0.08496000 0.43859400 0.25205600 1 O O35 1 0.29037200 0.00933600 0.58836600 1 " 571085,mp-571085,False,0.0,-0.8113380220535709,1998,"# generated using pymatgen data_Ga2BiSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94781400 _cell_length_b 7.94781400 _cell_length_c 12.80106500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2BiSe4 _chemical_formula_sum 'Ga8 Bi4 Se16' _cell_volume 808.61444010 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.00000000 0.75000000 1 Ga Ga1 1 0.00000000 0.50000000 0.75000000 1 Ga Ga2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.00000000 0.50000000 0.25000000 1 Ga Ga4 1 0.50000000 0.00000000 0.50000000 1 Ga Ga5 1 0.50000000 0.00000000 0.25000000 1 Ga Ga6 1 0.00000000 0.50000000 0.50000000 1 Ga Ga7 1 0.50000000 0.00000000 0.00000000 1 Bi Bi8 1 0.00000000 0.00000000 0.12372900 1 Bi Bi9 1 0.00000000 0.00000000 0.87627100 1 Bi Bi10 1 0.50000000 0.50000000 0.37627100 1 Bi Bi11 1 0.50000000 0.50000000 0.62372900 1 Se Se12 1 0.66265600 0.83087800 0.87546100 1 Se Se13 1 0.16265600 0.33087800 0.62453900 1 Se Se14 1 0.83734400 0.66912200 0.62453900 1 Se Se15 1 0.16265600 0.66912200 0.37546100 1 Se Se16 1 0.66912200 0.16265600 0.62453900 1 Se Se17 1 0.83087800 0.33734400 0.87546100 1 Se Se18 1 0.66912200 0.83734400 0.37546100 1 Se Se19 1 0.66265600 0.16912200 0.12453900 1 Se Se20 1 0.16912200 0.33734400 0.12453900 1 Se Se21 1 0.33087800 0.83734400 0.62453900 1 Se Se22 1 0.16912200 0.66265600 0.87546100 1 Se Se23 1 0.83734400 0.33087800 0.37546100 1 Se Se24 1 0.83087800 0.66265600 0.12453900 1 Se Se25 1 0.33734400 0.16912200 0.87546100 1 Se Se26 1 0.33087800 0.16265600 0.37546100 1 Se Se27 1 0.33734400 0.83087800 0.12453900 1 " 29873,mp-29873,False,0.007862724523806097,-1.9448257464285716,1998,"# generated using pymatgen data_Rb2CdCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01663638 _cell_length_b 9.01663638 _cell_length_c 9.01663638 _cell_angle_alpha 145.72632486 _cell_angle_beta 145.72632486 _cell_angle_gamma 49.25344173 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CdCl4 _chemical_formula_sum 'Rb2 Cd1 Cl4' _cell_volume 231.42193741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.35973200 0.35973200 0.00000000 1 Rb Rb1 1 0.64026800 0.64026800 0.00000000 1 Cd Cd2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.84025100 0.84025100 0.00000000 1 Cl Cl4 1 0.15974900 0.15974900 0.00000000 1 Cl Cl5 1 0.50000000 0.00000000 0.50000000 1 Cl Cl6 1 0.00000000 0.50000000 0.50000000 1 " 10322,mp-10322,False,0.0,-1.5220166712500003,1998,"# generated using pymatgen data_BaHfN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15101300 _cell_length_b 4.15101300 _cell_length_c 8.48455600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHfN2 _chemical_formula_sum 'Ba2 Hf2 N4' _cell_volume 146.19661171 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.50000000 0.15173700 1 Ba Ba1 1 0.50000000 0.00000000 0.84826300 1 Hf Hf2 1 0.50000000 0.00000000 0.41506700 1 Hf Hf3 1 0.00000000 0.50000000 0.58493300 1 N N4 1 0.00000000 0.50000000 0.81979800 1 N N5 1 0.50000000 0.00000000 0.18020200 1 N N6 1 0.00000000 0.00000000 0.50000000 1 N N7 1 0.50000000 0.50000000 0.50000000 1 " 15840,mp-15840,False,7.087499991342838e-07,-3.117138285520834,1998,"# generated using pymatgen data_BaBPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22862535 _cell_length_b 7.22862535 _cell_length_c 7.06292900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999405 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBPO5 _chemical_formula_sum 'Ba3 B3 P3 O15' _cell_volume 319.61483657 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.60677800 0.60677800 0.00000000 1 Ba Ba1 1 0.00000000 0.39322200 0.66666700 1 Ba Ba2 1 0.39322200 0.00000000 0.33333300 1 B B3 1 0.09286600 0.09286600 0.00000000 1 B B4 1 0.00000000 0.90713400 0.66666700 1 B B5 1 0.90713400 0.00000000 0.33333300 1 P P6 1 0.61238900 0.61238900 0.50000000 1 P P7 1 0.00000000 0.38761100 0.16666700 1 P P8 1 0.38761100 0.00000000 0.83333300 1 O O9 1 0.85743400 0.42545600 0.03425800 1 O O10 1 0.57454400 0.43197800 0.36759100 1 O O11 1 0.56802200 0.14256600 0.70092400 1 O O12 1 0.96036300 0.00000000 0.83333300 1 O O13 1 0.00000000 0.96036300 0.16666700 1 O O14 1 0.03963700 0.03963700 0.50000000 1 O O15 1 0.32041400 0.13858600 0.96381900 1 O O16 1 0.86141400 0.18182700 0.29715300 1 O O17 1 0.81817300 0.67958600 0.63048600 1 O O18 1 0.18182700 0.86141400 0.70284700 1 O O19 1 0.67958600 0.81817300 0.36951400 1 O O20 1 0.13858600 0.32041400 0.03618100 1 O O21 1 0.42545600 0.85743400 0.96574200 1 O O22 1 0.14256600 0.56802200 0.29907600 1 O O23 1 0.43197800 0.57454400 0.63240900 1 " 554401,mp-554401,False,0.00899421250000465,-1.6559378207692308,1998,"# generated using pymatgen data_BaCu2Te2(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57540800 _cell_length_b 7.52783800 _cell_length_c 8.37710851 _cell_angle_alpha 82.64020559 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCu2Te2(ClO3)2 _chemical_formula_sum 'Ba2 Cu4 Te4 Cl4 O12' _cell_volume 473.78094491 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.65881800 0.13615800 0.93251900 1 Ba Ba1 1 0.15881800 0.86384200 0.06748100 1 Cu Cu2 1 0.15667800 0.35950200 0.91488400 1 Cu Cu3 1 0.68555200 0.31091100 0.40335600 1 Cu Cu4 1 0.18555200 0.68908900 0.59664400 1 Cu Cu5 1 0.65667800 0.64049800 0.08511600 1 Te Te6 1 0.02882400 0.13133000 0.60736200 1 Te Te7 1 0.81037200 0.65791500 0.76606200 1 Te Te8 1 0.31037200 0.34208500 0.23393800 1 Te Te9 1 0.52882400 0.86867000 0.39263800 1 Cl Cl10 1 0.38575800 0.45360000 0.61671900 1 Cl Cl11 1 0.91945200 0.11456300 0.23736500 1 Cl Cl12 1 0.41945200 0.88543700 0.76263500 1 Cl Cl13 1 0.88575800 0.54640000 0.38328100 1 O O14 1 0.22396200 0.52217500 0.06761500 1 O O15 1 0.78380700 0.18604000 0.60298200 1 O O16 1 0.00174200 0.87494600 0.63227700 1 O O17 1 0.04516900 0.55085800 0.76686300 1 O O18 1 0.72396200 0.47782500 0.93238500 1 O O19 1 0.50174200 0.12505400 0.36772300 1 O O20 1 0.54516900 0.44914200 0.23313700 1 O O21 1 0.82188700 0.80057600 0.94227700 1 O O22 1 0.32188700 0.19942400 0.05772300 1 O O23 1 0.54677900 0.84604000 0.16808300 1 O O24 1 0.04677900 0.15396000 0.83191700 1 O O25 1 0.28380700 0.81396000 0.39701800 1 " 10233,mp-10233,False,0.0,-2.080559622361111,1998,"# generated using pymatgen data_Ca2BN2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67843300 _cell_length_b 9.24138700 _cell_length_c 10.02998800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2BN2F _chemical_formula_sum 'Ca8 B4 N8 F4' _cell_volume 340.95763583 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.67649600 0.02559000 1 Ca Ca1 1 0.75000000 0.82350400 0.52559000 1 Ca Ca2 1 0.25000000 0.17649600 0.47441000 1 Ca Ca3 1 0.75000000 0.32350400 0.97441000 1 Ca Ca4 1 0.25000000 0.52712400 0.65627100 1 Ca Ca5 1 0.75000000 0.47287600 0.34372900 1 Ca Ca6 1 0.25000000 0.02712400 0.84372900 1 Ca Ca7 1 0.75000000 0.97287600 0.15627100 1 B B8 1 0.25000000 0.73531100 0.32349900 1 B B9 1 0.75000000 0.26468900 0.67650100 1 B B10 1 0.25000000 0.23531100 0.17650100 1 B B11 1 0.75000000 0.76468900 0.82349900 1 N N12 1 0.25000000 0.65355000 0.43563400 1 N N13 1 0.75000000 0.34645000 0.56436600 1 N N14 1 0.25000000 0.15355000 0.06436600 1 N N15 1 0.75000000 0.17917900 0.78334700 1 N N16 1 0.25000000 0.32082100 0.28334700 1 N N17 1 0.75000000 0.67917900 0.71665300 1 N N18 1 0.25000000 0.82082100 0.21665300 1 N N19 1 0.75000000 0.84645000 0.93563400 1 F F20 1 0.75000000 0.54069000 0.10551600 1 F F21 1 0.75000000 0.04069000 0.39448400 1 F F22 1 0.25000000 0.45931000 0.89448400 1 F F23 1 0.25000000 0.95931000 0.60551600 1 " 554859,mp-554859,False,0.0,-0.8482190212291668,1998,"# generated using pymatgen data_KGeAuS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.49870900 _cell_length_b 10.79969200 _cell_length_c 12.15218901 _cell_angle_alpha 60.25490233 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGeAuS3 _chemical_formula_sum 'K8 Ge8 Au8 S24' _cell_volume 1310.25369591 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.73382000 0.38237200 0.28942000 1 K K1 1 0.76615800 0.91027600 0.12386100 1 K K2 1 0.23382000 0.61762800 0.21058000 1 K K3 1 0.23384200 0.08972400 0.87613900 1 K K4 1 0.26615800 0.08972400 0.37613900 1 K K5 1 0.73384200 0.91027600 0.62386100 1 K K6 1 0.26618000 0.61762800 0.71058000 1 K K7 1 0.76618000 0.38237200 0.78942000 1 Ge Ge8 1 0.00138500 0.66568400 0.91758800 1 Ge Ge9 1 0.50368800 0.66473200 0.94253200 1 Ge Ge10 1 0.00368800 0.33526800 0.55746800 1 Ge Ge11 1 0.49861500 0.66568400 0.41758800 1 Ge Ge12 1 0.50138500 0.33431600 0.58241200 1 Ge Ge13 1 0.99631200 0.66473200 0.44253200 1 Ge Ge14 1 0.49631200 0.33526800 0.05746800 1 Ge Ge15 1 0.99861500 0.33431600 0.08241200 1 Au Au16 1 0.08882900 0.98724000 0.64296200 1 Au Au17 1 0.91874800 0.01515600 0.81959400 1 Au Au18 1 0.41874800 0.98484400 0.68040600 1 Au Au19 1 0.91117100 0.01276000 0.35703800 1 Au Au20 1 0.41117100 0.98724000 0.14296200 1 Au Au21 1 0.08125200 0.98484400 0.18040600 1 Au Au22 1 0.58882900 0.01276000 0.85703800 1 Au Au23 1 0.58125200 0.01515600 0.31959400 1 S S24 1 0.99897500 0.81601100 0.99490100 1 S S25 1 0.49897500 0.18398900 0.50509900 1 S S26 1 0.85441000 0.50045800 0.98868900 1 S S27 1 0.34085800 0.79121600 0.86158400 1 S S28 1 0.99332100 0.23472000 0.29293000 1 S S29 1 0.52829400 0.51903200 0.85639000 1 S S30 1 0.64559000 0.50045800 0.48868900 1 S S31 1 0.02829400 0.48096800 0.64361000 1 S S32 1 0.65914200 0.20878400 0.13841600 1 S S33 1 0.16577500 0.21351000 0.57456800 1 S S34 1 0.84085800 0.20878400 0.63841600 1 S S35 1 0.50102500 0.81601100 0.49490100 1 S S36 1 0.35441000 0.49954200 0.51131100 1 S S37 1 0.00667900 0.76528000 0.70707000 1 S S38 1 0.47170600 0.48096800 0.14361000 1 S S39 1 0.49332100 0.76528000 0.20707000 1 S S40 1 0.15914200 0.79121600 0.36158400 1 S S41 1 0.97170600 0.51903200 0.35639000 1 S S42 1 0.14559000 0.49954200 0.01131100 1 S S43 1 0.33422500 0.21351000 0.07456800 1 S S44 1 0.50667900 0.23472000 0.79293000 1 S S45 1 0.00102500 0.18398900 0.00509900 1 S S46 1 0.66577500 0.78649000 0.92543200 1 S S47 1 0.83422500 0.78649000 0.42543200 1 " 505473,mp-505473,False,0.029769777999978153,-0.2796808976666666,1998,"# generated using pymatgen data_Al(Ni10B7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53571333 _cell_length_b 7.53571333 _cell_length_c 7.53571333 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(Ni10B7)2 _chemical_formula_sum 'Al1 Ni20 B14' _cell_volume 302.59246525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.33415700 0.66584300 0.00000000 1 Ni Ni2 1 0.00000000 0.66584300 0.33415700 1 Ni Ni3 1 0.33415700 0.00000000 0.00000000 1 Ni Ni4 1 0.00000000 0.00000000 0.66584300 1 Ni Ni5 1 0.00000000 0.00000000 0.33415700 1 Ni Ni6 1 0.00000000 0.66584300 0.00000000 1 Ni Ni7 1 0.33415700 0.00000000 0.66584300 1 Ni Ni8 1 0.66584300 0.00000000 0.00000000 1 Ni Ni9 1 0.00000000 0.33415700 0.00000000 1 Ni Ni10 1 0.66584300 0.00000000 0.33415700 1 Ni Ni11 1 0.00000000 0.33415700 0.66584300 1 Ni Ni12 1 0.66584300 0.33415700 0.00000000 1 Ni Ni13 1 0.37854800 0.86435500 0.37854800 1 Ni Ni14 1 0.62145200 0.62145200 0.13564500 1 Ni Ni15 1 0.13564500 0.62145200 0.62145200 1 Ni Ni16 1 0.62145200 0.62145200 0.62145200 1 Ni Ni17 1 0.86435500 0.37854800 0.37854800 1 Ni Ni18 1 0.37854800 0.37854800 0.37854800 1 Ni Ni19 1 0.37854800 0.37854800 0.86435500 1 Ni Ni20 1 0.62145200 0.13564500 0.62145200 1 B B21 1 0.27620400 0.27620400 0.72379600 1 B B22 1 0.27620400 0.72379600 0.72379600 1 B B23 1 0.72379600 0.27620400 0.27620400 1 B B24 1 0.27620400 0.72379600 0.27620400 1 B B25 1 0.72379600 0.27620400 0.72379600 1 B B26 1 0.72379600 0.72379600 0.27620400 1 B B27 1 0.81013000 0.56960900 0.81013000 1 B B28 1 0.18987000 0.18987000 0.43039100 1 B B29 1 0.43039100 0.18987000 0.18987000 1 B B30 1 0.18987000 0.18987000 0.18987000 1 B B31 1 0.56960900 0.81013000 0.81013000 1 B B32 1 0.81013000 0.81013000 0.81013000 1 B B33 1 0.81013000 0.81013000 0.56960900 1 B B34 1 0.18987000 0.43039100 0.18987000 1 " 505472,mp-505472,False,0.0,-0.4028855818965524,1998,"# generated using pymatgen data_Al3(Ni10B3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40072241 _cell_length_b 7.40072241 _cell_length_c 7.40072241 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al3(Ni10B3)2 _chemical_formula_sum 'Al3 Ni20 B6' _cell_volume 286.62056387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.75000000 0.75000000 0.75000000 1 Al Al2 1 0.25000000 0.25000000 0.25000000 1 Ni Ni3 1 0.00000000 0.33821300 0.66178700 1 Ni Ni4 1 0.00000000 0.00000000 0.66178700 1 Ni Ni5 1 0.66178700 0.33821300 0.00000000 1 Ni Ni6 1 0.00000000 0.33821300 0.00000000 1 Ni Ni7 1 0.33821300 0.00000000 0.66178700 1 Ni Ni8 1 0.33821300 0.00000000 0.00000000 1 Ni Ni9 1 0.66178700 0.00000000 0.00000000 1 Ni Ni10 1 0.33821300 0.66178700 0.00000000 1 Ni Ni11 1 0.66178700 0.00000000 0.33821300 1 Ni Ni12 1 0.00000000 0.00000000 0.33821300 1 Ni Ni13 1 0.00000000 0.66178700 0.00000000 1 Ni Ni14 1 0.00000000 0.66178700 0.33821300 1 Ni Ni15 1 0.61750000 0.14749900 0.61750000 1 Ni Ni16 1 0.38250000 0.38250000 0.85250100 1 Ni Ni17 1 0.85250100 0.38250000 0.38250000 1 Ni Ni18 1 0.38250000 0.38250000 0.38250000 1 Ni Ni19 1 0.14749900 0.61750000 0.61750000 1 Ni Ni20 1 0.61750000 0.61750000 0.61750000 1 Ni Ni21 1 0.61750000 0.61750000 0.14749900 1 Ni Ni22 1 0.38250000 0.85250100 0.38250000 1 B B23 1 0.72624800 0.27375200 0.72624800 1 B B24 1 0.72624800 0.27375200 0.27375200 1 B B25 1 0.27375200 0.72624800 0.72624800 1 B B26 1 0.27375200 0.27375200 0.72624800 1 B B27 1 0.72624800 0.72624800 0.27375200 1 B B28 1 0.27375200 0.72624800 0.27375200 1 " 505469,mp-505469,False,0.013725657812503123,-1.2909533243554696,1998,"# generated using pymatgen data_CoH2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88383518 _cell_length_b 5.72521938 _cell_length_c 13.50396608 _cell_angle_alpha 89.99148516 _cell_angle_beta 89.99331108 _cell_angle_gamma 92.02698956 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH2SeO4 _chemical_formula_sum 'Co4 H8 Se4 O16' _cell_volume 377.34850090 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.17996600 0.88364700 0.23347900 1 Co Co1 1 0.82004000 0.11635100 0.76651900 1 Co Co2 1 0.32010300 0.61642100 0.73346500 1 Co Co3 1 0.67989400 0.38357300 0.26653500 1 H H4 1 0.77186900 0.71287800 0.62948000 1 H H5 1 0.72814300 0.78718200 0.12959400 1 H H6 1 0.22814700 0.28710200 0.37053200 1 H H7 1 0.27187100 0.21282200 0.87041400 1 H H8 1 0.66731600 0.45137300 0.61085300 1 H H9 1 0.83292800 0.04856400 0.11079700 1 H H10 1 0.33266500 0.54862300 0.38914600 1 H H11 1 0.16711500 0.95143000 0.88919700 1 Se Se12 1 0.23663500 0.11329200 0.60550200 1 Se Se13 1 0.26349700 0.38686200 0.10550900 1 Se Se14 1 0.76333500 0.88669300 0.39449700 1 Se Se15 1 0.73651200 0.61314400 0.89449000 1 O O16 1 0.09590800 0.33322100 0.67961200 1 O O17 1 0.40434400 0.16685900 0.17954800 1 O O18 1 0.90404100 0.66679600 0.32036900 1 O O19 1 0.59567400 0.83315700 0.82045700 1 O O20 1 0.58931900 0.38192200 0.82362300 1 O O21 1 0.91079100 0.11804300 0.32371500 1 O O22 1 0.41066400 0.61809300 0.17637500 1 O O23 1 0.08921100 0.88197000 0.67629600 1 O O24 1 0.07584100 0.62592400 0.86638700 1 O O25 1 0.42401600 0.87421100 0.36638400 1 O O26 1 0.92416800 0.37405000 0.13361200 1 O O27 1 0.57595900 0.12580500 0.63360900 1 O O28 1 0.60691300 0.61419000 0.61376700 1 O O29 1 0.89317900 0.88571400 0.11378800 1 O O30 1 0.39309200 0.38581400 0.38623800 1 O O31 1 0.10684200 0.11427500 0.88621500 1 " 505467,mp-505467,False,0.0,-1.0105885038888889,1998,"# generated using pymatgen data_YSiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34064700 _cell_length_b 7.48360100 _cell_length_c 14.03210300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSiPd _chemical_formula_sum 'Y8 Si8 Pd8' _cell_volume 455.81420648 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.78994700 0.74849800 1 Y Y1 1 0.00000000 0.21005300 0.75150200 1 Y Y2 1 0.50000000 0.78994700 0.25150200 1 Y Y3 1 0.00000000 0.21005300 0.24849800 1 Y Y4 1 0.50000000 0.70756300 0.00000000 1 Y Y5 1 0.00000000 0.29243700 0.50000000 1 Y Y6 1 0.50000000 0.70038500 0.50000000 1 Y Y7 1 0.00000000 0.29961500 0.00000000 1 Si Si8 1 0.50000000 0.40837400 0.64618300 1 Si Si9 1 0.00000000 0.59162600 0.85381700 1 Si Si10 1 0.50000000 0.40837400 0.35381700 1 Si Si11 1 0.00000000 0.59162600 0.14618300 1 Si Si12 1 0.50000000 0.09049500 0.09283900 1 Si Si13 1 0.00000000 0.90950500 0.40716100 1 Si Si14 1 0.50000000 0.09049500 0.90716100 1 Si Si15 1 0.00000000 0.90950500 0.59283900 1 Pd Pd16 1 0.50000000 0.07690400 0.60787400 1 Pd Pd17 1 0.00000000 0.92309600 0.89212600 1 Pd Pd18 1 0.50000000 0.07690400 0.39212600 1 Pd Pd19 1 0.00000000 0.92309600 0.10787400 1 Pd Pd20 1 0.50000000 0.41823200 0.15569100 1 Pd Pd21 1 0.00000000 0.58176800 0.34430900 1 Pd Pd22 1 0.50000000 0.41823200 0.84430900 1 Pd Pd23 1 0.00000000 0.58176800 0.65569100 1 " 1200550,mp-1200550,False,0.12246162856060572,-0.3850556441666658,1998,"# generated using pymatgen data_P4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94341900 _cell_length_b 7.22410714 _cell_length_c 15.24184287 _cell_angle_alpha 91.85679896 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P4N7 _chemical_formula_sum 'P16 N28' _cell_volume 544.02766638 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.29861500 0.76623600 0.95211200 1 P P1 1 0.79861500 0.23376400 0.54788800 1 P P2 1 0.70138500 0.23376400 0.04788800 1 P P3 1 0.20138500 0.76623600 0.45211200 1 P P4 1 0.62974300 0.95209800 0.20121600 1 P P5 1 0.12974300 0.04790200 0.29878400 1 P P6 1 0.37025700 0.04790200 0.79878400 1 P P7 1 0.87025700 0.95209800 0.70121600 1 P P8 1 0.31007900 0.48189300 0.80477300 1 P P9 1 0.81007900 0.51810700 0.69522700 1 P P10 1 0.68992100 0.51810700 0.19522700 1 P P11 1 0.18992100 0.48189300 0.30477300 1 P P12 1 0.79961600 0.81233000 0.05532500 1 P P13 1 0.29961600 0.18767000 0.44467500 1 P P14 1 0.20038400 0.18767000 0.94467500 1 P P15 1 0.70038400 0.81233000 0.55532500 1 N N16 1 0.70814400 0.73752300 0.15662900 1 N N17 1 0.20814400 0.26247700 0.34337100 1 N N18 1 0.29185600 0.26247700 0.84337100 1 N N19 1 0.79185600 0.73752300 0.65662900 1 N N20 1 0.11140000 0.79671000 0.03688200 1 N N21 1 0.61140000 0.20329000 0.46311800 1 N N22 1 0.88860000 0.20329000 0.96311800 1 N N23 1 0.38860000 0.79671000 0.53688200 1 N N24 1 0.61060700 0.74344800 0.97754000 1 N N25 1 0.11060700 0.25655200 0.52246000 1 N N26 1 0.38939300 0.25655200 0.02246000 1 N N27 1 0.88939300 0.74344800 0.47754000 1 N N28 1 0.20383700 0.60803100 0.88517200 1 N N29 1 0.70383700 0.39196900 0.61482800 1 N N30 1 0.79616300 0.39196900 0.11482800 1 N N31 1 0.29616300 0.60803100 0.38517200 1 N N32 1 0.62000500 0.51643100 0.78013600 1 N N33 1 0.12000600 0.48356900 0.71986400 1 N N34 1 0.37999500 0.48356900 0.21986400 1 N N35 1 0.87999500 0.51643100 0.28013600 1 N N36 1 0.81863000 0.02722000 0.27768500 1 N N37 1 0.31863000 0.97278000 0.22231500 1 N N38 1 0.18137000 0.97278000 0.72231500 1 N N39 1 0.68137000 0.02722000 0.77768500 1 N N40 1 0.28431200 0.97353500 0.90040400 1 N N41 1 0.78431200 0.02646500 0.59959600 1 N N42 1 0.71568800 0.02646500 0.09959600 1 N N43 1 0.21568800 0.97353500 0.40040400 1 " 1105944,mp-1105944,False,0.07670924920833588,-1.4749602746250006,1998,"# generated using pymatgen data_HS2N(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97841700 _cell_length_b 5.29680200 _cell_length_c 6.92635529 _cell_angle_alpha 79.63596661 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HS2N(O2F)2 _chemical_formula_sum 'H2 S4 N2 O8 F4' _cell_volume 287.93277684 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.00435700 0.04139300 0.22012000 1 H H1 1 0.50435700 0.95860700 0.77988000 1 S S2 1 0.93231400 0.67642800 0.10484400 1 S S3 1 0.43231400 0.32357200 0.89515600 1 S S4 1 0.20969200 0.77101400 0.36658700 1 S S5 1 0.70969200 0.22898600 0.63341300 1 N N6 1 0.02835100 0.84691900 0.24856800 1 N N7 1 0.52835100 0.15308100 0.75143200 1 O O8 1 0.77606300 0.79761000 0.05105000 1 O O9 1 0.27606300 0.20239000 0.94895000 1 O O10 1 0.94953800 0.41115600 0.18648200 1 O O11 1 0.44953800 0.58884400 0.81351800 1 O O12 1 0.31886500 0.63705100 0.25812600 1 O O13 1 0.81886500 0.36294900 0.74187400 1 O O14 1 0.25617100 0.99060800 0.44517100 1 O O15 1 0.75617100 0.00939200 0.55482900 1 F F16 1 0.04686500 0.72656800 0.91492300 1 F F17 1 0.54686500 0.27343200 0.08507700 1 F F18 1 0.14098300 0.56393200 0.54262700 1 F F19 1 0.64098300 0.43606800 0.45737300 1 " 505478,mp-505478,False,0.002470493333327717,-2.250016687354725,1998,"# generated using pymatgen data_NaFeBP2H3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70833250 _cell_length_b 6.70833250 _cell_length_c 9.27992590 _cell_angle_alpha 69.79568790 _cell_angle_beta 69.79568790 _cell_angle_gamma 76.69728998 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFeBP2H3O10 _chemical_formula_sum 'Na2 Fe2 B2 P4 H6 O20' _cell_volume 364.87690760 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.86834700 0.13165300 0.75000000 1 Na Na1 1 0.13165300 0.86834700 0.25000000 1 Fe Fe2 1 0.00000000 0.50000000 0.00000000 1 Fe Fe3 1 0.50000000 0.00000000 0.50000000 1 B B4 1 0.47282500 0.52717500 0.75000000 1 B B5 1 0.52717500 0.47282500 0.25000000 1 P P6 1 0.84555100 0.70819200 0.67627400 1 P P7 1 0.29180800 0.15444900 0.82372600 1 P P8 1 0.15444900 0.29180800 0.32372600 1 P P9 1 0.70819200 0.84555100 0.17627400 1 H H10 1 0.33959200 0.69011800 0.92250500 1 H H11 1 0.30988200 0.66040800 0.57749500 1 H H12 1 0.66040800 0.30988200 0.07749500 1 H H13 1 0.69011800 0.33959200 0.42250500 1 H H14 1 0.00000000 0.50000000 0.50000000 1 H H15 1 0.50000000 0.00000000 0.00000000 1 O O16 1 0.69192600 0.53020600 0.74912200 1 O O17 1 0.46979400 0.30807400 0.75087800 1 O O18 1 0.30807400 0.46979400 0.25087800 1 O O19 1 0.53020600 0.69192600 0.24912200 1 O O20 1 0.96418900 0.36250600 0.45783700 1 O O21 1 0.63749400 0.03581100 0.04216300 1 O O22 1 0.03581100 0.63749400 0.54216300 1 O O23 1 0.36250600 0.96418900 0.95783700 1 O O24 1 0.07148000 0.27429700 0.89056400 1 O O25 1 0.72570300 0.92852000 0.60943600 1 O O26 1 0.92852000 0.72570300 0.10943600 1 O O27 1 0.27429700 0.07148000 0.39056400 1 O O28 1 0.92523200 0.72481100 0.80722100 1 O O29 1 0.27518900 0.07476800 0.69277900 1 O O30 1 0.07476800 0.27518900 0.19277900 1 O O31 1 0.72481100 0.92523200 0.30722100 1 O O32 1 0.31512400 0.56709700 0.89853200 1 O O33 1 0.43290300 0.68487600 0.60146800 1 O O34 1 0.68487600 0.43290300 0.10146800 1 O O35 1 0.56709700 0.31512400 0.39853200 1 " 1199644,mp-1199644,False,0.10434384213333558,-1.8596407412999998,1998,"# generated using pymatgen data_V3P6H14(NO8)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.36115382 _cell_length_b 8.96202908 _cell_length_c 9.53148905 _cell_angle_alpha 64.73643086 _cell_angle_beta 70.84762719 _cell_angle_gamma 68.68094966 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3P6H14(NO8)3 _chemical_formula_sum 'V3 P6 H14 N3 O24' _cell_volume 518.46648683 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.50000000 0.50000000 1 V V1 1 0.80051200 0.28214900 0.05220400 1 V V2 1 0.19948800 0.71785100 0.94779600 1 P P3 1 0.54990100 0.44882200 0.77819300 1 P P4 1 0.45009900 0.55117800 0.22180700 1 P P5 1 0.08026500 0.12213800 0.76605500 1 P P6 1 0.91973500 0.87786200 0.23394500 1 P P7 1 0.91022200 0.65554900 0.78068500 1 P P8 1 0.08977800 0.34445100 0.21931500 1 H H9 1 0.28233900 0.45065100 0.71401000 1 H H10 1 0.71766100 0.54934900 0.28599000 1 H H11 1 0.91569600 0.96532500 0.76881200 1 H H12 1 0.08430400 0.03467500 0.23118800 1 H H13 1 0.60371700 0.74817000 0.75141000 1 H H14 1 0.39628300 0.25183000 0.24859000 1 H H15 1 0.69651100 0.21666600 0.56439600 1 H H16 1 0.30348900 0.78333400 0.43560400 1 H H17 1 0.64671600 0.19482000 0.41433600 1 H H18 1 0.35328400 0.80518000 0.58566400 1 H H19 1 0.63780200 0.03874900 0.59874100 1 H H20 1 0.36219800 0.96125100 0.40125900 1 H H21 1 0.46147200 0.22795100 0.56604200 1 H H22 1 0.53852800 0.77204900 0.43395800 1 N N23 1 0.50000000 0.00000000 0.00000000 1 N N24 1 0.61111000 0.16879300 0.53541000 1 N N25 1 0.38889000 0.83120700 0.46459000 1 O O26 1 0.60581700 0.31896200 0.93616900 1 O O27 1 0.39418300 0.68103800 0.06383100 1 O O28 1 0.41212100 0.37402000 0.74216700 1 O O29 1 0.58787900 0.62598000 0.25783300 1 O O30 1 0.42829600 0.62916700 0.78942900 1 O O31 1 0.57170400 0.37083300 0.21057100 1 O O32 1 0.72812700 0.46954700 0.64048900 1 O O33 1 0.27187300 0.53045300 0.35951100 1 O O34 1 0.00946100 0.18351500 0.90887100 1 O O35 1 0.99053900 0.81648500 0.09113000 1 O O36 1 0.15583700 0.26092100 0.61585000 1 O O37 1 0.84416300 0.73907900 0.38415000 1 O O38 1 0.24297000 0.95209100 0.79903400 1 O O39 1 0.75703000 0.04790900 0.20096600 1 O O40 1 0.89895200 0.09190200 0.73457500 1 O O41 1 0.10104800 0.90809800 0.26542500 1 O O42 1 0.05446000 0.58394300 0.64976900 1 O O43 1 0.94554000 0.41605700 0.35023100 1 O O44 1 0.01239300 0.76045400 0.80924400 1 O O45 1 0.98760700 0.23954600 0.19075600 1 O O46 1 0.83780900 0.51861500 0.92950700 1 O O47 1 0.16219100 0.48138500 0.07049300 1 O O48 1 0.72036000 0.79718900 0.71354300 1 O O49 1 0.27964000 0.20281100 0.28645700 1 " 9856,mp-9856,False,0.0,-1.6157551463155528,1998,"# generated using pymatgen data_Cs2ZrSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27598895 _cell_length_b 8.27598895 _cell_length_c 7.22051000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.81451263 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2ZrSe3 _chemical_formula_sum 'Cs4 Zr2 Se6' _cell_volume 468.12228286 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50653400 0.81875700 0.25000000 1 Cs Cs1 1 0.49346600 0.18124300 0.75000000 1 Cs Cs2 1 0.18124300 0.49346600 0.75000000 1 Cs Cs3 1 0.81875700 0.50653400 0.25000000 1 Zr Zr4 1 0.08182800 0.08182800 0.25000000 1 Zr Zr5 1 0.91817200 0.91817200 0.75000000 1 Se Se6 1 0.65848900 0.65848900 0.75000000 1 Se Se7 1 0.34151100 0.34151100 0.25000000 1 Se Se8 1 0.86468000 0.13532000 0.50000000 1 Se Se9 1 0.86468000 0.13532000 0.00000000 1 Se Se10 1 0.13532000 0.86468000 0.50000000 1 Se Se11 1 0.13532000 0.86468000 0.00000000 1 " 9855,mp-9855,False,0.0,-1.524333063729167,1998,"# generated using pymatgen data_KHfCuS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39057371 _cell_length_b 7.39057371 _cell_length_c 9.76200900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.74880796 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHfCuS3 _chemical_formula_sum 'K2 Hf2 Cu2 S6' _cell_volume 260.54574532 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.74531800 0.25468200 0.25000000 1 K K1 1 0.25468200 0.74531800 0.75000000 1 Hf Hf2 1 0.00000000 0.00000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.50000000 1 Cu Cu4 1 0.46544800 0.53455200 0.25000000 1 Cu Cu5 1 0.53455200 0.46544800 0.75000000 1 S S6 1 0.61937600 0.38062400 0.55118600 1 S S7 1 0.38062400 0.61937600 0.44881400 1 S S8 1 0.38062400 0.61937600 0.05118600 1 S S9 1 0.93689200 0.06310800 0.75000000 1 S S10 1 0.06310800 0.93689200 0.25000000 1 S S11 1 0.61937600 0.38062400 0.94881400 1 " 29529,mp-29529,False,0.0,-0.299382229961686,1998,"# generated using pymatgen data_NaSnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92585821 _cell_length_b 3.92585821 _cell_length_c 11.76502700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000351 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSnP _chemical_formula_sum 'Na2 Sn2 P2' _cell_volume 157.03366415 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.33333300 0.66666700 0.27754500 1 Na Na1 1 0.66666700 0.33333300 0.77754500 1 Sn Sn2 1 0.00000000 0.00000000 0.00015800 1 Sn Sn3 1 0.00000000 0.00000000 0.50015800 1 P P4 1 0.33333300 0.66666700 0.61309700 1 P P5 1 0.66666700 0.33333300 0.11309700 1 " 4207,mp-4207,False,0.0,-0.5367220549999994,1998,"# generated using pymatgen data_USb2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36411000 _cell_length_b 4.36411000 _cell_length_c 9.65511000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural USb2Pd _chemical_formula_sum 'U2 Sb4 Pd2' _cell_volume 183.88597357 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.50000000 0.74841100 1 U U1 1 0.50000000 0.00000000 0.25158900 1 Sb Sb2 1 0.00000000 0.50000000 0.32158400 1 Sb Sb3 1 0.50000000 0.00000000 0.67841600 1 Sb Sb4 1 0.00000000 0.00000000 0.00000000 1 Sb Sb5 1 0.50000000 0.50000000 0.00000000 1 Pd Pd6 1 0.00000000 0.00000000 0.50000000 1 Pd Pd7 1 0.50000000 0.50000000 0.50000000 1 " 29521,mp-29521,False,0.0,-1.6940155843749993,1998,"# generated using pymatgen data_RbBiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00871606 _cell_length_b 6.00871606 _cell_length_c 6.09947392 _cell_angle_alpha 67.47566767 _cell_angle_beta 67.47566767 _cell_angle_gamma 93.82630117 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBiO2 _chemical_formula_sum 'Rb2 Bi2 O4' _cell_volume 181.92680251 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.36530100 0.63469900 0.25000000 1 Rb Rb1 1 0.63469900 0.36530100 0.75000000 1 Bi Bi2 1 0.09126400 0.90873600 0.75000000 1 Bi Bi3 1 0.90873600 0.09126400 0.25000000 1 O O4 1 0.75391800 0.87807400 0.71508500 1 O O5 1 0.12192600 0.24608200 0.78491500 1 O O6 1 0.87807400 0.75391800 0.21508500 1 O O7 1 0.24608200 0.12192600 0.28491500 1 " 571623,mp-571623,False,0.0,-1.011169366696428,1998,"# generated using pymatgen data_Al2BiSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01592600 _cell_length_b 8.01592600 _cell_length_c 12.61241900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2BiSe4 _chemical_formula_sum 'Al8 Bi4 Se16' _cell_volume 810.41186114 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.50000000 0.75000000 1 Al Al1 1 0.00000000 0.50000000 0.00000000 1 Al Al2 1 0.00000000 0.50000000 0.25000000 1 Al Al3 1 0.50000000 0.00000000 0.50000000 1 Al Al4 1 0.50000000 0.00000000 0.25000000 1 Al Al5 1 0.50000000 0.00000000 0.75000000 1 Al Al6 1 0.00000000 0.50000000 0.50000000 1 Al Al7 1 0.50000000 0.00000000 0.00000000 1 Bi Bi8 1 0.00000000 0.00000000 0.87497600 1 Bi Bi9 1 0.50000000 0.50000000 0.62502400 1 Bi Bi10 1 0.50000000 0.50000000 0.37497600 1 Bi Bi11 1 0.00000000 0.00000000 0.12502400 1 Se Se12 1 0.33693300 0.16262000 0.87523300 1 Se Se13 1 0.33738000 0.16306700 0.37523300 1 Se Se14 1 0.83693300 0.33738000 0.37523300 1 Se Se15 1 0.66306700 0.83738000 0.87523300 1 Se Se16 1 0.33738000 0.83693300 0.62476700 1 Se Se17 1 0.16262000 0.33693300 0.12476700 1 Se Se18 1 0.33693300 0.83738000 0.12476700 1 Se Se19 1 0.83738000 0.33693300 0.87523300 1 Se Se20 1 0.83738000 0.66306700 0.12476700 1 Se Se21 1 0.66262000 0.16306700 0.62476700 1 Se Se22 1 0.16262000 0.66306700 0.87523300 1 Se Se23 1 0.66262000 0.83693300 0.37523300 1 Se Se24 1 0.16306700 0.66262000 0.37523300 1 Se Se25 1 0.83693300 0.66262000 0.62476700 1 Se Se26 1 0.16306700 0.33738000 0.62476700 1 Se Se27 1 0.66306700 0.16262000 0.12476700 1 " 680836,mp-680836,False,0.020864092770704445,-0.8492913536111115,1998,"# generated using pymatgen data_Ta4Te9I4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.72668815 _cell_length_b 11.72668815 _cell_length_c 20.67472910 _cell_angle_alpha 59.21951492 _cell_angle_beta 59.21951492 _cell_angle_gamma 31.06209501 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4Te9I4O _chemical_formula_sum 'Ta8 Te18 I8 O2' _cell_volume 1242.91033391 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.77464500 0.37435700 0.76291000 1 Ta Ta1 1 0.62564300 0.22535500 0.73709000 1 Ta Ta2 1 0.87331800 0.99758800 0.86146900 1 Ta Ta3 1 0.00241200 0.12668200 0.63853100 1 Ta Ta4 1 0.37435700 0.77464500 0.26291000 1 Ta Ta5 1 0.22535500 0.62564300 0.23709000 1 Ta Ta6 1 0.12668200 0.00241200 0.13853100 1 Ta Ta7 1 0.99758800 0.87331800 0.36146900 1 Te Te8 1 0.38353900 0.65772500 0.07289500 1 Te Te9 1 0.17820700 0.17763300 0.66655600 1 Te Te10 1 0.06025300 0.05704100 0.87280000 1 Te Te11 1 0.53507600 0.80358800 0.09892700 1 Te Te12 1 0.05704100 0.06025300 0.37280000 1 Te Te13 1 0.46492400 0.19641200 0.90107300 1 Te Te14 1 0.34105200 0.65894800 0.75000000 1 Te Te15 1 0.80358800 0.53507600 0.59892700 1 Te Te16 1 0.17763300 0.17820700 0.16655600 1 Te Te17 1 0.82236700 0.82179300 0.83344400 1 Te Te18 1 0.61646100 0.34227500 0.92710500 1 Te Te19 1 0.65894800 0.34105200 0.25000000 1 Te Te20 1 0.34227500 0.61646100 0.42710500 1 Te Te21 1 0.82179300 0.82236700 0.33344400 1 Te Te22 1 0.93974700 0.94295900 0.12720000 1 Te Te23 1 0.65772500 0.38353900 0.57289500 1 Te Te24 1 0.19641200 0.46492400 0.40107300 1 Te Te25 1 0.94295900 0.93974700 0.62720000 1 I I26 1 0.61805500 0.72184100 0.77887700 1 I I27 1 0.94199500 0.33626300 0.00824600 1 I I28 1 0.38194500 0.27815900 0.22112300 1 I I29 1 0.66373700 0.05800500 0.49175400 1 I I30 1 0.05800500 0.66373700 0.99175400 1 I I31 1 0.72184100 0.61805500 0.27887700 1 I I32 1 0.27815900 0.38194500 0.72112300 1 I I33 1 0.33626300 0.94199500 0.50824600 1 O O34 1 0.88573100 0.11426900 0.75000000 1 O O35 1 0.11426900 0.88573100 0.25000000 1 " 570723,mp-570723,False,0.0007304461538444329,-1.0909228649999994,1998,"# generated using pymatgen data_La5Si5I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.30763435 _cell_length_b 12.30763435 _cell_length_c 15.83702181 _cell_angle_alpha 69.80374289 _cell_angle_beta 69.80374289 _cell_angle_gamma 19.96982962 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Si5I3 _chemical_formula_sum 'La10 Si10 I6' _cell_volume 767.31616677 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.33812700 0.33812700 0.05813800 1 La La1 1 0.91447900 0.91447900 0.56307700 1 La La2 1 0.08552100 0.08552100 0.43692300 1 La La3 1 0.01663600 0.01663600 0.70920800 1 La La4 1 0.98336400 0.98336400 0.29079200 1 La La5 1 0.83569400 0.83569400 0.83388400 1 La La6 1 0.73824300 0.73824300 0.67056700 1 La La7 1 0.66187300 0.66187300 0.94186200 1 La La8 1 0.16430600 0.16430600 0.16611600 1 La La9 1 0.26175700 0.26175700 0.32943300 1 Si Si10 1 0.50835600 0.50835600 0.57303200 1 Si Si11 1 0.42404600 0.42404600 0.70666700 1 Si Si12 1 0.49164400 0.49164400 0.42696800 1 Si Si13 1 0.74974400 0.74974400 0.03941100 1 Si Si14 1 0.67166900 0.67166900 0.31866700 1 Si Si15 1 0.24071300 0.24071300 0.81031900 1 Si Si16 1 0.75928700 0.75928700 0.18968100 1 Si Si17 1 0.32833100 0.32833100 0.68133300 1 Si Si18 1 0.57595400 0.57595400 0.29333300 1 Si Si19 1 0.25025600 0.25025600 0.96058900 1 I I20 1 0.59119300 0.59119300 0.79474700 1 I I21 1 0.06086700 0.06086700 0.06711500 1 I I22 1 0.93913300 0.93913300 0.93288500 1 I I23 1 0.82700700 0.82700700 0.43736500 1 I I24 1 0.40880700 0.40880700 0.20525300 1 I I25 1 0.17299300 0.17299300 0.56263500 1 " 554905,mp-554905,False,0.005011144487181873,-3.110943787307692,1998,"# generated using pymatgen data_CaZnSi3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30417000 _cell_length_b 8.22803860 _cell_length_c 13.08313939 _cell_angle_alpha 84.14961729 _cell_angle_beta 85.87394591 _cell_angle_gamma 63.80253155 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZnSi3O8 _chemical_formula_sum 'Ca4 Zn4 Si12 O32' _cell_volume 701.52007382 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.14617100 0.74564700 0.52260000 1 Ca Ca1 1 0.85369600 0.75354600 0.97707100 1 Ca Ca2 1 0.85382900 0.25435300 0.47740000 1 Ca Ca3 1 0.14630400 0.24645400 0.02292900 1 Zn Zn4 1 0.20640100 0.99422500 0.31740600 1 Zn Zn5 1 0.79328500 0.50750800 0.18248200 1 Zn Zn6 1 0.20671500 0.49249200 0.81751800 1 Zn Zn7 1 0.79359900 0.00577600 0.68259400 1 Si Si8 1 0.36985300 0.33193000 0.60902500 1 Si Si9 1 0.69217800 0.69151600 0.61283500 1 Si Si10 1 0.30960100 0.80587700 0.88761800 1 Si Si11 1 0.69039900 0.19412300 0.11238200 1 Si Si12 1 0.25077800 0.00089500 0.66949700 1 Si Si13 1 0.74922200 0.99910500 0.33050300 1 Si Si14 1 0.30782200 0.30848400 0.38716500 1 Si Si15 1 0.63014700 0.66807000 0.39097500 1 Si Si16 1 0.24921400 0.50420800 0.16935500 1 Si Si17 1 0.75078600 0.49579200 0.83064500 1 Si Si18 1 0.63007100 0.16610100 0.89093300 1 Si Si19 1 0.36992900 0.83389900 0.10906700 1 O O20 1 0.17222700 0.19760600 0.39928900 1 O O21 1 0.71635400 0.08056000 0.01003400 1 O O22 1 0.23617100 0.96531900 0.79395000 1 O O23 1 0.55328400 0.17492100 0.37508700 1 O O24 1 0.44671600 0.82507900 0.62491300 1 O O25 1 0.05074500 0.51673000 0.11350000 1 O O26 1 0.73371400 0.98418200 0.82842100 1 O O27 1 0.73311900 0.48680000 0.32806800 1 O O28 1 0.26688100 0.51320000 0.67193200 1 O O29 1 0.94925500 0.48327000 0.88650000 1 O O30 1 0.72615100 0.30894400 0.85255500 1 O O31 1 0.94798400 0.98633200 0.38621100 1 O O32 1 0.27384900 0.69105600 0.14744500 1 O O33 1 0.38364400 0.76785400 0.39775900 1 O O34 1 0.76630600 0.53124800 0.70611000 1 O O35 1 0.27492300 0.18799900 0.64666300 1 O O36 1 0.17362000 0.69520600 0.90001000 1 O O37 1 0.28224500 0.42007600 0.49029100 1 O O38 1 0.82638000 0.30479400 0.09999000 1 O O39 1 0.82777300 0.80239400 0.60071100 1 O O40 1 0.71775500 0.57992400 0.50970900 1 O O41 1 0.61617800 0.73439800 0.10272200 1 O O42 1 0.05201600 0.01366800 0.61378900 1 O O43 1 0.38382200 0.26560200 0.89727800 1 O O44 1 0.26628600 0.01581800 0.17157900 1 O O45 1 0.61635600 0.23214600 0.60224100 1 O O46 1 0.44499300 0.32880100 0.12425200 1 O O47 1 0.28364600 0.91944000 0.98996600 1 O O48 1 0.55500700 0.67119900 0.87574800 1 O O49 1 0.76382900 0.03468200 0.20605000 1 O O50 1 0.72507700 0.81200100 0.35333700 1 O O51 1 0.23369400 0.46875200 0.29389000 1 " 570711,mp-570711,False,0.0,-0.8210208391666663,1998,"# generated using pymatgen data_YbGeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53000200 _cell_length_b 7.78765800 _cell_length_c 21.35109300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbGeAu _chemical_formula_sum 'Yb12 Ge12 Au12' _cell_volume 753.22612880 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.78805300 0.16608300 1 Yb Yb1 1 0.25000000 0.78102700 0.50074200 1 Yb Yb2 1 0.25000000 0.71152300 0.33282900 1 Yb Yb3 1 0.75000000 0.21897300 0.49925800 1 Yb Yb4 1 0.75000000 0.28847700 0.66717100 1 Yb Yb5 1 0.75000000 0.28102700 0.99925800 1 Yb Yb6 1 0.25000000 0.78847700 0.83282900 1 Yb Yb7 1 0.25000000 0.71897300 0.00074200 1 Yb Yb8 1 0.75000000 0.21152300 0.16717100 1 Yb Yb9 1 0.75000000 0.28805300 0.33391700 1 Yb Yb10 1 0.25000000 0.71194700 0.66608300 1 Yb Yb11 1 0.75000000 0.21194700 0.83391700 1 Ge Ge12 1 0.25000000 0.41336800 0.89716500 1 Ge Ge13 1 0.75000000 0.91670500 0.72908900 1 Ge Ge14 1 0.75000000 0.58329500 0.22908900 1 Ge Ge15 1 0.25000000 0.08907000 0.07017900 1 Ge Ge16 1 0.75000000 0.91093000 0.92982100 1 Ge Ge17 1 0.75000000 0.91336800 0.60283500 1 Ge Ge18 1 0.25000000 0.41093000 0.57017900 1 Ge Ge19 1 0.25000000 0.08663200 0.39716500 1 Ge Ge20 1 0.25000000 0.08329500 0.27091100 1 Ge Ge21 1 0.75000000 0.58907000 0.42982100 1 Ge Ge22 1 0.25000000 0.41670500 0.77091100 1 Ge Ge23 1 0.75000000 0.58663200 0.10283500 1 Au Au24 1 0.75000000 0.58291700 0.90757100 1 Au Au25 1 0.25000000 0.41613400 0.43218600 1 Au Au26 1 0.75000000 0.58386600 0.56781400 1 Au Au27 1 0.75000000 0.91708300 0.40757100 1 Au Au28 1 0.25000000 0.41708300 0.09242900 1 Au Au29 1 0.25000000 0.41298500 0.23980000 1 Au Au30 1 0.75000000 0.91298500 0.26020000 1 Au Au31 1 0.25000000 0.08701500 0.73980000 1 Au Au32 1 0.25000000 0.08386600 0.93218600 1 Au Au33 1 0.75000000 0.91613400 0.06781400 1 Au Au34 1 0.25000000 0.08291700 0.59242900 1 Au Au35 1 0.75000000 0.58701500 0.76020000 1 " 4106,mp-4106,False,0.013211367500000293,-0.8595260883333332,1998,"# generated using pymatgen data_YbSnPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79174379 _cell_length_b 7.79174379 _cell_length_c 3.76748600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999821 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbSnPd _chemical_formula_sum 'Yb3 Sn3 Pd3' _cell_volume 198.08501086 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.59889500 0.00000000 1 Yb Yb1 1 0.40110500 0.40110500 0.00000000 1 Yb Yb2 1 0.59889500 0.00000000 0.00000000 1 Sn Sn3 1 0.73064700 0.73064700 0.50000000 1 Sn Sn4 1 0.00000000 0.26935300 0.50000000 1 Sn Sn5 1 0.26935300 0.00000000 0.50000000 1 Pd Pd6 1 0.33333300 0.66666700 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 Pd Pd8 1 0.66666700 0.33333300 0.50000000 1 " 4091,mp-4091,False,0.0,-0.317415871666667,1998,"# generated using pymatgen data_Ni2Mo3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66013100 _cell_length_b 6.66013100 _cell_length_c 6.66013100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Mo3N _chemical_formula_sum 'Ni8 Mo12 N4' _cell_volume 295.42572809 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.93355700 0.56644300 0.43355700 1 Ni Ni1 1 0.18355700 0.81644300 0.31644300 1 Ni Ni2 1 0.43355700 0.93355700 0.56644300 1 Ni Ni3 1 0.68355700 0.68355700 0.68355700 1 Ni Ni4 1 0.81644300 0.31644300 0.18355700 1 Ni Ni5 1 0.31644300 0.18355700 0.81644300 1 Ni Ni6 1 0.56644300 0.43355700 0.93355700 1 Ni Ni7 1 0.06644300 0.06644300 0.06644300 1 Mo Mo8 1 0.20071700 0.45071700 0.12500000 1 Mo Mo9 1 0.04928300 0.87500000 0.70071700 1 Mo Mo10 1 0.45071700 0.12500000 0.20071700 1 Mo Mo11 1 0.29928300 0.54928300 0.62500000 1 Mo Mo12 1 0.95071700 0.37500000 0.79928300 1 Mo Mo13 1 0.54928300 0.62500000 0.29928300 1 Mo Mo14 1 0.70071700 0.04928300 0.87500000 1 Mo Mo15 1 0.62500000 0.29928300 0.54928300 1 Mo Mo16 1 0.87500000 0.70071700 0.04928300 1 Mo Mo17 1 0.37500000 0.79928300 0.95071700 1 Mo Mo18 1 0.12500000 0.20071700 0.45071700 1 Mo Mo19 1 0.79928300 0.95071700 0.37500000 1 N N20 1 0.87500000 0.12500000 0.62500000 1 N N21 1 0.62500000 0.87500000 0.12500000 1 N N22 1 0.12500000 0.62500000 0.87500000 1 N N23 1 0.37500000 0.37500000 0.37500000 1 " 690789,mp-690789,False,0.18313114428571442,-0.13902161139999974,1998,"# generated using pymatgen data_K3ReH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11947462 _cell_length_b 6.11947462 _cell_length_c 6.11947462 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3ReH6 _chemical_formula_sum 'K3 Re1 H6' _cell_volume 162.04193314 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.75000000 0.75000000 1 K K1 1 0.25000000 0.25000000 0.25000000 1 K K2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.79356800 0.79356800 0.20643200 1 H H5 1 0.20643200 0.79356800 0.20643200 1 H H6 1 0.79356800 0.20643200 0.20643200 1 H H7 1 0.20643200 0.20643200 0.79356800 1 H H8 1 0.79356800 0.20643200 0.79356800 1 H H9 1 0.20643200 0.79356800 0.79356800 1 " 571627,mp-571627,False,0.10265942249999949,-2.7008385208333334,1998,"# generated using pymatgen data_CaCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14143200 _cell_length_b 7.62454200 _cell_length_c 11.57787800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCl2 _chemical_formula_sum 'Ca4 Cl8' _cell_volume 453.86513906 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.35995600 0.61860000 1 Ca Ca1 1 0.25000000 0.85995600 0.88140000 1 Ca Ca2 1 0.75000000 0.64004400 0.38140000 1 Ca Ca3 1 0.75000000 0.14004400 0.11860000 1 Cl Cl4 1 0.75000000 0.47258000 0.18452500 1 Cl Cl5 1 0.25000000 0.02742000 0.68452500 1 Cl Cl6 1 0.25000000 0.52742000 0.81547500 1 Cl Cl7 1 0.75000000 0.97258000 0.31547500 1 Cl Cl8 1 0.75000000 0.35863400 0.53687800 1 Cl Cl9 1 0.25000000 0.64136600 0.46312200 1 Cl Cl10 1 0.75000000 0.85863400 0.96312200 1 Cl Cl11 1 0.25000000 0.14136600 0.03687800 1 " 557908,mp-557908,False,0.16324786598214747,-1.6116343914285716,1998,"# generated using pymatgen data_AsH5COF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18407600 _cell_length_b 5.02707300 _cell_length_c 8.78653900 _cell_angle_alpha 82.24691323 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsH5COF6 _chemical_formula_sum 'As2 H10 C2 O2 F12' _cell_volume 314.42397035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.25000000 0.06579600 0.70241800 1 As As1 1 0.75000000 0.93420400 0.29758200 1 H H2 1 0.62472600 0.43618800 0.90578300 1 H H3 1 0.63382200 0.38905300 0.64406900 1 H H4 1 0.86617800 0.38905300 0.64406900 1 H H5 1 0.13382200 0.61094700 0.35593100 1 H H6 1 0.25000000 0.86618100 0.12227600 1 H H7 1 0.36617800 0.61094700 0.35593100 1 H H8 1 0.87527400 0.43618800 0.90578300 1 H H9 1 0.12472600 0.56381200 0.09421700 1 H H10 1 0.75000000 0.13381900 0.87772400 1 H H11 1 0.37527400 0.56381200 0.09421700 1 C C12 1 0.25000000 0.64658400 0.13991200 1 C C13 1 0.75000000 0.35341600 0.86008800 1 O O14 1 0.75000000 0.45025400 0.69320100 1 O O15 1 0.25000000 0.54974600 0.30679900 1 F F16 1 0.25000000 0.91515900 0.53309600 1 F F17 1 0.42789500 0.84996500 0.78239800 1 F F18 1 0.25000000 0.23276800 0.86662300 1 F F19 1 0.92789500 0.15003500 0.21760200 1 F F20 1 0.57784000 0.69800800 0.38444100 1 F F21 1 0.75000000 0.08484100 0.46690400 1 F F22 1 0.42216000 0.30199200 0.61555900 1 F F23 1 0.75000000 0.76723200 0.13337700 1 F F24 1 0.57210500 0.15003500 0.21760200 1 F F25 1 0.07784000 0.30199200 0.61555900 1 F F26 1 0.07210500 0.84996500 0.78239800 1 F F27 1 0.92216000 0.69800800 0.38444100 1 " 696066,mp-696066,False,0.7442027755000016,-1.128636851666667,1998,"# generated using pymatgen data_Ba2Zn(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91695500 _cell_length_b 9.45233200 _cell_length_c 12.95657949 _cell_angle_alpha 48.74529717 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Zn(HO)6 _chemical_formula_sum 'Ba4 Zn2 H12 O12' _cell_volume 544.78062036 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.51307800 0.71871100 0.99103200 1 Ba Ba1 1 0.98692200 0.71871100 0.49103200 1 Ba Ba2 1 0.48692200 0.28128900 0.00896800 1 Ba Ba3 1 0.01307800 0.28128900 0.50896800 1 Zn Zn4 1 0.50000000 0.50000000 0.50000000 1 Zn Zn5 1 0.00000000 0.50000000 0.00000000 1 H H6 1 0.64176900 0.09929900 0.48079800 1 H H7 1 0.85823100 0.09929900 0.98079800 1 H H8 1 0.35823100 0.90070100 0.51920200 1 H H9 1 0.14176900 0.90070100 0.01920200 1 H H10 1 0.30343800 0.91895600 0.56274000 1 H H11 1 0.19656200 0.91895600 0.06274000 1 H H12 1 0.69656200 0.08104400 0.43726000 1 H H13 1 0.80343800 0.08104400 0.93726000 1 H H14 1 0.28865900 0.95749700 0.73389500 1 H H15 1 0.21134100 0.95749700 0.23389500 1 H H16 1 0.71134100 0.04250300 0.26610500 1 H H17 1 0.78865900 0.04250300 0.76610500 1 O O18 1 0.65416700 0.92655100 0.28883000 1 O O19 1 0.84583300 0.92655100 0.78883000 1 O O20 1 0.34583300 0.07344900 0.71117000 1 O O21 1 0.15416700 0.07344900 0.21117000 1 O O22 1 0.05448300 0.17590800 0.07124600 1 O O23 1 0.44551700 0.17590800 0.57124600 1 O O24 1 0.94551700 0.82409200 0.92875400 1 O O25 1 0.55448300 0.82409200 0.42875400 1 O O26 1 0.22171000 0.57206200 0.42119200 1 O O27 1 0.27829000 0.57206200 0.92119200 1 O O28 1 0.77829000 0.42793800 0.57880800 1 O O29 1 0.72171000 0.42793800 0.07880800 1 " 1202656,mp-1202656,False,0.11138080588237464,-1.2458644004136032,1998,"# generated using pymatgen data_CuBi2Se3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74518218 _cell_length_b 8.74518218 _cell_length_c 11.00444000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.03437852 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBi2Se3O11 _chemical_formula_sum 'Cu2 Bi4 Se6 O22' _cell_volume 517.74260983 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.99950500 0.49950500 0.39606900 1 Cu Cu1 1 0.49950500 0.99950500 0.60393100 1 Bi Bi2 1 0.90417500 0.06995800 0.12106500 1 Bi Bi3 1 0.06995800 0.90417500 0.87893500 1 Bi Bi4 1 0.40417500 0.56995800 0.87893500 1 Bi Bi5 1 0.56995800 0.40417500 0.12106500 1 Se Se6 1 0.15945000 0.65945000 0.12231500 1 Se Se7 1 0.65945000 0.15945000 0.87768500 1 Se Se8 1 0.40816000 0.56667000 0.35155000 1 Se Se9 1 0.56667000 0.40816000 0.64845000 1 Se Se10 1 0.90816000 0.06667000 0.64845000 1 Se Se11 1 0.06667000 0.90816000 0.35155000 1 O O12 1 0.92289000 0.42289000 0.22682000 1 O O13 1 0.42289000 0.92289000 0.77318000 1 O O14 1 0.96832700 0.63162000 0.03605400 1 O O15 1 0.63162000 0.96832700 0.96394600 1 O O16 1 0.46832700 0.13162000 0.96394600 1 O O17 1 0.13162000 0.46832700 0.03605400 1 O O18 1 0.28953100 0.34625400 0.23838800 1 O O19 1 0.34625400 0.28953100 0.76161200 1 O O20 1 0.78953100 0.84625400 0.76161200 1 O O21 1 0.84625400 0.78953100 0.23838800 1 O O22 1 0.11406600 0.38642700 0.40954600 1 O O23 1 0.38642700 0.11406600 0.59045400 1 O O24 1 0.61406600 0.88642700 0.59045400 1 O O25 1 0.88642700 0.61406600 0.40954600 1 O O26 1 0.50244800 0.79224500 0.26879800 1 O O27 1 0.79224500 0.50244800 0.73120200 1 O O28 1 0.00244800 0.29224500 0.73120200 1 O O29 1 0.29224500 0.00244800 0.26879800 1 O O30 1 0.19962000 0.19962000 0.00000000 1 O O31 1 0.69962000 0.69962000 0.00000000 1 O O32 1 0.11465400 0.61465400 0.54588100 1 O O33 1 0.61465400 0.11465400 0.45411900 1 " 9801,mp-9801,False,0.0,-0.8159888541666666,1998,"# generated using pymatgen data_HfCoAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82430500 _cell_length_b 6.47205700 _cell_length_c 7.25943200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCoAs _chemical_formula_sum 'Hf4 Co4 As4' _cell_volume 179.67907217 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25000000 0.52010600 0.18698600 1 Hf Hf1 1 0.75000000 0.47989400 0.81301400 1 Hf Hf2 1 0.25000000 0.02010600 0.31301400 1 Hf Hf3 1 0.75000000 0.97989400 0.68698600 1 Co Co4 1 0.25000000 0.63887300 0.56367700 1 Co Co5 1 0.75000000 0.36112700 0.43632300 1 Co Co6 1 0.25000000 0.13887300 0.93632300 1 Co Co7 1 0.75000000 0.86112700 0.06367700 1 As As8 1 0.75000000 0.73214900 0.38422100 1 As As9 1 0.25000000 0.26785100 0.61577900 1 As As10 1 0.75000000 0.23214900 0.11577900 1 As As11 1 0.25000000 0.76785100 0.88422100 1 " 29203,mp-29203,False,0.12358465544643593,-2.557341596785714,1998,"# generated using pymatgen data_La3Co3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43251400 _cell_length_b 5.65517100 _cell_length_c 11.76463627 _cell_angle_alpha 89.63457892 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Co3O8 _chemical_formula_sum 'La6 Co6 O16' _cell_volume 361.42340034 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.24979800 0.25099200 0.49878100 1 La La1 1 0.74979800 0.74900800 0.50121900 1 La La2 1 0.25578300 0.26844300 0.18874200 1 La La3 1 0.75578300 0.73155700 0.81125800 1 La La4 1 0.25271100 0.26712500 0.80746800 1 La La5 1 0.75271100 0.73287500 0.19253200 1 Co Co6 1 0.25040700 0.75022500 0.66434100 1 Co Co7 1 0.75040700 0.24977500 0.33565900 1 Co Co8 1 0.25014000 0.75802600 0.33249600 1 Co Co9 1 0.75014000 0.24197400 0.66750400 1 Co Co10 1 0.29850400 0.81210200 0.00239800 1 Co Co11 1 0.79850400 0.18789800 0.99760200 1 O O12 1 0.00757700 0.00089200 0.30659900 1 O O13 1 0.50757700 0.99910800 0.69340100 1 O O14 1 0.49538800 0.99762300 0.30729400 1 O O15 1 0.99538800 0.00237700 0.69270600 1 O O16 1 0.24964800 0.82996500 0.49179300 1 O O17 1 0.74964800 0.17003500 0.50820700 1 O O18 1 0.00749900 0.50934800 0.35554800 1 O O19 1 0.50749900 0.49065200 0.64445200 1 O O20 1 0.49776400 0.51424300 0.35579000 1 O O21 1 0.99776400 0.48575700 0.64421000 1 O O22 1 0.23092600 0.67660800 0.85342700 1 O O23 1 0.73092600 0.32339200 0.14657300 1 O O24 1 0.16992800 0.14252900 0.99963600 1 O O25 1 0.66992800 0.85747100 0.00036400 1 O O26 1 0.74092800 0.31179400 0.84143600 1 O O27 1 0.24092800 0.68820600 0.15856400 1 " 697126,mp-697126,False,0.0,-0.5753198168421055,1998,"# generated using pymatgen data_Ca4(H4Rh)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32156802 _cell_length_b 6.32156802 _cell_length_c 6.32156802 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4(H4Rh)3 _chemical_formula_sum 'Ca4 H12 Rh3' _cell_volume 194.46997387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.50000000 1 Ca Ca1 1 0.00000000 0.50000000 0.00000000 1 Ca Ca2 1 0.50000000 0.00000000 0.00000000 1 Ca Ca3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.73428800 0.73428800 0.00000000 1 H H5 1 0.26571200 0.00000000 0.26571200 1 H H6 1 0.00000000 0.26571200 0.26571200 1 H H7 1 0.26571200 0.26571200 0.00000000 1 H H8 1 0.73428800 0.00000000 0.73428800 1 H H9 1 0.00000000 0.73428800 0.73428800 1 H H10 1 0.75000000 0.25000000 0.50000000 1 H H11 1 0.75000000 0.50000000 0.25000000 1 H H12 1 0.50000000 0.25000000 0.75000000 1 H H13 1 0.25000000 0.50000000 0.75000000 1 H H14 1 0.25000000 0.75000000 0.50000000 1 H H15 1 0.50000000 0.75000000 0.25000000 1 Rh Rh16 1 0.00000000 0.50000000 0.50000000 1 Rh Rh17 1 0.50000000 0.50000000 0.00000000 1 Rh Rh18 1 0.50000000 0.00000000 0.50000000 1 " 9798,mp-9798,False,0.0,-0.767052543125,1998,"# generated using pymatgen data_Rb(SbSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89393000 _cell_length_b 7.10480024 _cell_length_c 9.70780849 _cell_angle_alpha 80.00891910 _cell_angle_beta 84.96405022 _cell_angle_gamma 75.35603184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb(SbSe2)2 _chemical_formula_sum 'Rb2 Sb4 Se8' _cell_volume 452.58420555 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.19216300 0.18127400 0.56729800 1 Rb Rb1 1 0.80783700 0.81872600 0.43270200 1 Sb Sb2 1 0.85112800 0.81194900 0.95780000 1 Sb Sb3 1 0.14887200 0.18805100 0.04220000 1 Sb Sb4 1 0.41797600 0.60375300 0.16437200 1 Sb Sb5 1 0.58202400 0.39624700 0.83562800 1 Se Se6 1 0.21288900 0.84904100 0.88674000 1 Se Se7 1 0.78711100 0.15095900 0.11326000 1 Se Se8 1 0.30935000 0.93394200 0.26813100 1 Se Se9 1 0.69065000 0.06605800 0.73186900 1 Se Se10 1 0.40407800 0.58648700 0.59067000 1 Se Se11 1 0.59592200 0.41351300 0.40933000 1 Se Se12 1 0.08591400 0.48194800 0.21728800 1 Se Se13 1 0.91408600 0.51805200 0.78271200 1 " 1200647,mp-1200647,False,0.0,-1.476665145143678,1998,"# generated using pymatgen data_Cs3ZnI5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.26211300 _cell_length_b 11.76553400 _cell_length_c 15.33408400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3ZnI5 _chemical_formula_sum 'Cs12 Zn4 I20' _cell_volume 1851.42563926 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.08147300 0.98275200 0.17236600 1 Cs Cs1 1 0.58147300 0.51724800 0.32763400 1 Cs Cs2 1 0.91852700 0.48275200 0.82763400 1 Cs Cs3 1 0.41852700 0.01724800 0.67236600 1 Cs Cs4 1 0.91852700 0.01724800 0.82763400 1 Cs Cs5 1 0.41852700 0.48275200 0.67236600 1 Cs Cs6 1 0.08147300 0.51724800 0.17236600 1 Cs Cs7 1 0.58147300 0.98275200 0.32763400 1 Cs Cs8 1 0.08549300 0.75000000 0.45197400 1 Cs Cs9 1 0.58549300 0.75000000 0.04802600 1 Cs Cs10 1 0.91450700 0.25000000 0.54802600 1 Cs Cs11 1 0.41450700 0.25000000 0.95197400 1 Zn Zn12 1 0.18675200 0.75000000 0.89297600 1 Zn Zn13 1 0.68675200 0.75000000 0.60702400 1 Zn Zn14 1 0.81324800 0.25000000 0.10702400 1 Zn Zn15 1 0.31324800 0.25000000 0.39297600 1 I I16 1 0.13744100 0.75000000 0.72478500 1 I I17 1 0.63744100 0.75000000 0.77521500 1 I I18 1 0.86255900 0.25000000 0.27521500 1 I I19 1 0.36255900 0.25000000 0.22478500 1 I I20 1 0.46812300 0.75000000 0.51394100 1 I I21 1 0.96812300 0.75000000 0.98605900 1 I I22 1 0.53187700 0.25000000 0.48605900 1 I I23 1 0.03187700 0.25000000 0.01394100 1 I I24 1 0.33251100 0.75000000 0.23654000 1 I I25 1 0.83251100 0.75000000 0.26346000 1 I I26 1 0.66748900 0.25000000 0.76346000 1 I I27 1 0.16748900 0.25000000 0.73654000 1 I I28 1 0.31171900 0.93800200 0.93610900 1 I I29 1 0.81171900 0.56199800 0.56389100 1 I I30 1 0.68828100 0.43800200 0.06389100 1 I I31 1 0.18828100 0.06199800 0.43610900 1 I I32 1 0.68828100 0.06199800 0.06389100 1 I I33 1 0.18828100 0.43800200 0.43610900 1 I I34 1 0.31171900 0.56199800 0.93610900 1 I I35 1 0.81171900 0.93800200 0.56389100 1 " 29174,mp-29174,False,0.060966750416667104,-1.3907234133333333,1998,"# generated using pymatgen data_SiCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02709000 _cell_length_b 7.18939600 _cell_length_c 13.79623200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiCl2 _chemical_formula_sum 'Si4 Cl8' _cell_volume 399.43326494 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.47548800 0.33622800 0.51075400 1 Si Si1 1 0.97548800 0.16377200 0.48924600 1 Si Si2 1 0.52451200 0.83622800 0.98924600 1 Si Si3 1 0.02451200 0.66377200 0.01075400 1 Cl Cl4 1 0.47339200 0.55103800 0.41177400 1 Cl Cl5 1 0.97339200 0.94896200 0.58822600 1 Cl Cl6 1 0.52660800 0.05103800 0.08822600 1 Cl Cl7 1 0.02660800 0.44896200 0.91177400 1 Cl Cl8 1 0.47370600 0.44241500 0.64967000 1 Cl Cl9 1 0.97370600 0.05758500 0.35033000 1 Cl Cl10 1 0.52629400 0.94241500 0.85033000 1 Cl Cl11 1 0.02629400 0.55758500 0.14967000 1 " 29175,mp-29175,False,0.0,-0.8967025275,1998,"# generated using pymatgen data_Ca2AuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31581890 _cell_length_b 9.31581890 _cell_length_c 4.96661000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 157.97280771 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2AuN _chemical_formula_sum 'Ca4 Au2 N2' _cell_volume 161.65433360 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.60471600 0.39528400 0.25000000 1 Ca Ca1 1 0.39528400 0.60471600 0.75000000 1 Ca Ca2 1 0.78361300 0.21638700 0.25000000 1 Ca Ca3 1 0.21638700 0.78361300 0.75000000 1 Au Au4 1 0.04110200 0.95889800 0.75000000 1 Au Au5 1 0.95889800 0.04110200 0.25000000 1 N N6 1 0.80645000 0.19355000 0.75000000 1 N N7 1 0.19355000 0.80645000 0.25000000 1 " 29176,mp-29176,False,0.05261247568181737,-2.814002276739812,1998,"# generated using pymatgen data_Na8Si7O18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25900786 _cell_length_b 7.25900786 _cell_length_c 7.25900793 _cell_angle_alpha 87.18636377 _cell_angle_beta 87.18636377 _cell_angle_gamma 87.18636146 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na8Si7O18 _chemical_formula_sum 'Na8 Si7 O18' _cell_volume 381.16071909 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.23619500 0.23619500 0.23619500 1 Na Na1 1 0.76380500 0.76380500 0.76380500 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Na Na3 1 0.50000000 0.00000000 0.50000000 1 Na Na4 1 0.00000000 0.50000000 0.50000000 1 Na Na5 1 0.00000000 0.00000000 0.50000000 1 Na Na6 1 0.00000000 0.50000000 0.00000000 1 Na Na7 1 0.50000000 0.00000000 0.00000000 1 Si Si8 1 0.00000000 0.00000000 0.00000000 1 Si Si9 1 0.27207400 0.73911000 0.27207400 1 Si Si10 1 0.73911000 0.27207400 0.27207400 1 Si Si11 1 0.27207400 0.27207400 0.73911000 1 Si Si12 1 0.72792600 0.26089000 0.72792600 1 Si Si13 1 0.26089000 0.72792600 0.72792600 1 Si Si14 1 0.72792600 0.72792600 0.26089000 1 O O15 1 0.76558200 0.50000000 0.23441800 1 O O16 1 0.23441800 0.76558200 0.50000000 1 O O17 1 0.50000000 0.23441800 0.76558200 1 O O18 1 0.23441800 0.50000000 0.76558200 1 O O19 1 0.76558200 0.23441800 0.50000000 1 O O20 1 0.50000000 0.76558200 0.23441800 1 O O21 1 0.83092500 0.83092500 0.08126500 1 O O22 1 0.08126500 0.83092500 0.83092500 1 O O23 1 0.83092500 0.08126500 0.83092500 1 O O24 1 0.16907500 0.16907500 0.91873500 1 O O25 1 0.91873500 0.16907500 0.16907500 1 O O26 1 0.16907500 0.91873500 0.16907500 1 O O27 1 0.78741200 0.78741200 0.45580700 1 O O28 1 0.45580700 0.78741200 0.78741200 1 O O29 1 0.78741200 0.45580700 0.78741200 1 O O30 1 0.21258900 0.54419300 0.21258900 1 O O31 1 0.54419300 0.21258900 0.21258900 1 O O32 1 0.21258900 0.21258900 0.54419300 1 " 29535,mp-29535,False,0.0,-1.1701859650000006,1998,"# generated using pymatgen data_CeSiI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15374415 _cell_length_b 4.15374415 _cell_length_c 12.09161900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000242 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSiI _chemical_formula_sum 'Ce2 Si2 I2' _cell_volume 180.67354299 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.84053900 1 Ce Ce1 1 0.00000000 0.00000000 0.15946100 1 Si Si2 1 0.33333300 0.66666700 0.99613000 1 Si Si3 1 0.66666700 0.33333300 0.00387000 1 I I4 1 0.33333300 0.66666700 0.33887500 1 I I5 1 0.66666700 0.33333300 0.66112500 1 " 29193,mp-29193,False,0.0,-1.8658326602302642,1998,"# generated using pymatgen data_Nb2Se4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89968300 _cell_length_b 7.75754200 _cell_length_c 11.69262319 _cell_angle_alpha 70.82394335 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Se4O13 _chemical_formula_sum 'Nb4 Se8 O26' _cell_volume 591.11706544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.49289700 0.94126600 0.39663800 1 Nb Nb1 1 0.50710300 0.44126600 0.39663800 1 Nb Nb2 1 0.00438800 0.82583400 0.04815500 1 Nb Nb3 1 0.99561200 0.32583400 0.04815500 1 Se Se4 1 0.51448500 0.89223300 0.70729100 1 Se Se5 1 0.48551500 0.39223300 0.70729100 1 Se Se6 1 0.07169600 0.04768600 0.72267600 1 Se Se7 1 0.92830400 0.54768600 0.72267600 1 Se Se8 1 0.06317800 0.67613300 0.38240700 1 Se Se9 1 0.93682200 0.17613300 0.38240700 1 Se Se10 1 0.56216300 0.58820700 0.06138200 1 Se Se11 1 0.43783700 0.08820700 0.06138200 1 O O12 1 0.09876200 0.49998400 0.63790400 1 O O13 1 0.90123800 0.99998400 0.63790400 1 O O14 1 0.57904300 0.69966300 0.81254700 1 O O15 1 0.42095700 0.19966300 0.81254700 1 O O16 1 0.24503200 0.86538800 0.72277100 1 O O17 1 0.75496800 0.36538800 0.72277100 1 O O18 1 0.57761000 0.66345100 0.40232000 1 O O19 1 0.42239000 0.16345100 0.40232000 1 O O20 1 0.52470300 0.82270200 0.57667700 1 O O21 1 0.47529700 0.32270200 0.57667700 1 O O22 1 0.21643900 0.83946000 0.40462900 1 O O23 1 0.78356100 0.33946000 0.40462900 1 O O24 1 0.98710700 0.27253700 0.23078300 1 O O25 1 0.01289300 0.77253700 0.23078300 1 O O26 1 0.28377200 0.26944100 0.05897300 1 O O27 1 0.71622800 0.76944100 0.05897300 1 O O28 1 0.28405000 0.92388000 0.04241300 1 O O29 1 0.71595000 0.42388000 0.04241300 1 O O30 1 0.01759200 0.43859300 0.86992700 1 O O31 1 0.98240800 0.93859300 0.86992700 1 O O32 1 0.92321700 0.09981600 0.05133400 1 O O33 1 0.07678300 0.59981600 0.05133400 1 O O34 1 0.47979600 0.99772500 0.21533100 1 O O35 1 0.52020400 0.49772500 0.21533100 1 O O36 1 0.21918300 0.49970100 0.37984100 1 O O37 1 0.78081700 0.99970100 0.37984100 1 " 29196,mp-29196,False,0.24997450499999818,0.24997450499999965,1998,"# generated using pymatgen data_AuCN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.66157974 _cell_length_b 3.66157974 _cell_length_c 5.11345800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999534 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuCN _chemical_formula_sum 'Au1 C1 N1' _cell_volume 59.37209020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 0.01914400 1 C C1 1 0.00000000 0.00000000 0.39928000 1 N N2 1 0.00000000 0.00000000 0.62757700 1 " 29198,mp-29198,False,0.0,-0.8187741850490894,1998,"# generated using pymatgen data_Na5AuSe12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.20048500 _cell_length_b 7.22520900 _cell_length_c 8.47155495 _cell_angle_alpha 73.45992043 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5AuSe12 _chemical_formula_sum 'Na10 Au2 Se24' _cell_volume 1009.25543969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.35336300 0.77746000 0.34906900 1 Na Na1 1 0.85336300 0.22254000 0.65093100 1 Na Na2 1 0.93793500 0.77986700 0.01774700 1 Na Na3 1 0.43793500 0.22013300 0.98225300 1 Na Na4 1 0.07090700 0.29315000 0.44167800 1 Na Na5 1 0.57090700 0.70685000 0.55832200 1 Na Na6 1 0.76139000 0.66354500 0.28681100 1 Na Na7 1 0.26139000 0.33645500 0.71318900 1 Na Na8 1 0.13901800 0.87876800 0.10272400 1 Na Na9 1 0.63901800 0.12123200 0.89727600 1 Au Au10 1 0.85012800 0.21623700 0.15894700 1 Au Au11 1 0.35012800 0.78376300 0.84105300 1 Se Se12 1 0.78769800 0.00972400 0.42395100 1 Se Se13 1 0.54583200 0.95129600 0.21225200 1 Se Se14 1 0.72047200 0.38822100 0.08104700 1 Se Se15 1 0.22047200 0.61177900 0.91895300 1 Se Se16 1 0.98098000 0.04824900 0.24677600 1 Se Se17 1 0.48098000 0.95175100 0.75322400 1 Se Se18 1 0.91141500 0.42499500 0.89378500 1 Se Se19 1 0.28769800 0.99027600 0.57604900 1 Se Se20 1 0.44893500 0.21639900 0.51744100 1 Se Se21 1 0.41141500 0.57500500 0.10621500 1 Se Se22 1 0.75193400 0.63455700 0.83203700 1 Se Se23 1 0.25193400 0.36544300 0.16796300 1 Se Se24 1 0.94893500 0.78360100 0.48255900 1 Se Se25 1 0.18772300 0.60558500 0.42206800 1 Se Se26 1 0.66193600 0.15579000 0.43585800 1 Se Se27 1 0.16193600 0.84421000 0.56414200 1 Se Se28 1 0.04362300 0.31209900 0.90464600 1 Se Se29 1 0.54362300 0.68790100 0.09535400 1 Se Se30 1 0.78074300 0.90353500 0.93463000 1 Se Se31 1 0.28074300 0.09646500 0.06537000 1 Se Se32 1 0.92784700 0.52590900 0.36280400 1 Se Se33 1 0.42784700 0.47409100 0.63719600 1 Se Se34 1 0.68772300 0.39441500 0.57793200 1 Se Se35 1 0.04583200 0.04870400 0.78774800 1 " 29199,mp-29199,False,0.0,-0.46847353222222193,1998,"# generated using pymatgen data_BaCuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80897563 _cell_length_b 7.80897563 _cell_length_c 9.56267033 _cell_angle_alpha 78.03915038 _cell_angle_beta 78.03915038 _cell_angle_gamma 42.15515554 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCuN _chemical_formula_sum 'Ba6 Cu6 N6' _cell_volume 381.58890572 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.28229300 0.71770700 0.75000000 1 Ba Ba1 1 0.71770700 0.28229300 0.25000000 1 Ba Ba2 1 0.93045700 0.40605900 0.87108400 1 Ba Ba3 1 0.59394100 0.06954300 0.62891600 1 Ba Ba4 1 0.06954300 0.59394100 0.12891600 1 Ba Ba5 1 0.40605900 0.93045700 0.37108400 1 Cu Cu6 1 0.30609400 0.84155500 0.05946900 1 Cu Cu7 1 0.15844500 0.69390600 0.44053100 1 Cu Cu8 1 0.69390600 0.15844500 0.94053100 1 Cu Cu9 1 0.84155500 0.30609400 0.55946900 1 Cu Cu10 1 0.50000000 0.00000000 0.00000000 1 Cu Cu11 1 0.00000000 0.50000000 0.50000000 1 N N12 1 0.00000000 0.00000000 0.50000000 1 N N13 1 0.00000000 0.00000000 0.00000000 1 N N14 1 0.70096300 0.61654300 0.60624700 1 N N15 1 0.38345700 0.29903700 0.89375300 1 N N16 1 0.29903700 0.38345700 0.39375300 1 N N17 1 0.61654300 0.70096300 0.10624700 1 " 29200,mp-29200,False,0.00160325812499984,-1.2911082663749998,1998,"# generated using pymatgen data_KNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.72633000 _cell_length_b 4.56160000 _cell_length_c 7.26702855 _cell_angle_alpha 70.49814296 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNO2 _chemical_formula_sum 'K4 N4 O8' _cell_volume 303.92374604 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.64027500 0.41501000 0.29004700 1 K K1 1 0.14027500 0.58499000 0.20995300 1 K K2 1 0.35972500 0.58499000 0.70995300 1 K K3 1 0.85972500 0.41501000 0.79004700 1 N N4 1 0.08783600 0.07349300 0.68859800 1 N N5 1 0.91216400 0.92650700 0.31140200 1 N N6 1 0.41216400 0.07349300 0.18859800 1 N N7 1 0.58783600 0.92650700 0.81140200 1 O O8 1 0.69740400 0.83697300 0.90996200 1 O O9 1 0.80259600 0.83697300 0.40996200 1 O O10 1 0.19740400 0.16302700 0.59003800 1 O O11 1 0.30259600 0.16302700 0.09003800 1 O O12 1 0.58939300 0.20575500 0.69449700 1 O O13 1 0.08939300 0.79424500 0.80550300 1 O O14 1 0.41060700 0.79424500 0.30550300 1 O O15 1 0.91060700 0.20575500 0.19449700 1 " 29201,mp-29201,False,0.025891236136362572,-2.951829301818181,1998,"# generated using pymatgen data_TbCd2F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86745765 _cell_length_b 6.86745765 _cell_length_c 6.86745765 _cell_angle_alpha 134.18020541 _cell_angle_beta 134.18020541 _cell_angle_gamma 66.80667888 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCd2F8 _chemical_formula_sum 'Tb1 Cd2 F8' _cell_volume 163.89648655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.50000000 0.00000000 1 Cd Cd1 1 0.17683200 0.17683200 0.00000000 1 Cd Cd2 1 0.82316800 0.82316800 0.00000000 1 F F3 1 0.26152700 0.81543800 0.95838700 1 F F4 1 0.69686000 0.73847300 0.55391100 1 F F5 1 0.18456200 0.14294900 0.44608900 1 F F6 1 0.84611900 0.86396500 0.36823900 1 F F7 1 0.52212000 0.15388100 0.01784600 1 F F8 1 0.13603500 0.50427300 0.98215400 1 F F9 1 0.49572700 0.47788000 0.63176100 1 F F10 1 0.85705100 0.30314000 0.04161300 1 " 9799,mp-9799,False,0.0,-1.9352267035714281,1998,"# generated using pymatgen data_Yb4As2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29402667 _cell_length_b 8.29402667 _cell_length_c 8.29402667 _cell_angle_alpha 148.40782007 _cell_angle_beta 148.40782007 _cell_angle_gamma 45.28370023 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb4As2O _chemical_formula_sum 'Yb4 As2 O1' _cell_volume 156.08007497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.83101700 0.83101700 0.00000000 1 Yb Yb1 1 0.16898300 0.16898300 0.00000000 1 Yb Yb2 1 0.50000000 0.00000000 0.50000000 1 Yb Yb3 1 0.00000000 0.50000000 0.50000000 1 As As4 1 0.63692500 0.63692500 0.00000000 1 As As5 1 0.36307500 0.36307500 0.00000000 1 O O6 1 0.00000000 0.00000000 0.00000000 1 " 29194,mp-29194,False,0.0,-0.8783383746990455,1998,"# generated using pymatgen data_Cs2Au2Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46196534 _cell_length_b 8.46196534 _cell_length_c 7.61735980 _cell_angle_alpha 88.95868352 _cell_angle_beta 88.95868352 _cell_angle_gamma 107.49206972 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Au2Se3 _chemical_formula_sum 'Cs4 Au4 Se6' _cell_volume 519.97232735 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.86560900 0.65578600 0.63295800 1 Cs Cs1 1 0.65578600 0.86560900 0.13295800 1 Cs Cs2 1 0.13439100 0.34421400 0.36704200 1 Cs Cs3 1 0.34421400 0.13439100 0.86704200 1 Au Au4 1 0.35362100 0.77663600 0.54143000 1 Au Au5 1 0.77663600 0.35362100 0.04143000 1 Au Au6 1 0.64637900 0.22336400 0.45857000 1 Au Au7 1 0.22336400 0.64637900 0.95857000 1 Se Se8 1 0.94920500 0.26679700 0.82410700 1 Se Se9 1 0.58278500 0.41721500 0.25000000 1 Se Se10 1 0.41721500 0.58278500 0.75000000 1 Se Se11 1 0.26679700 0.94920500 0.32410700 1 Se Se12 1 0.73320300 0.05079500 0.67589300 1 Se Se13 1 0.05079500 0.73320300 0.17589300 1 " 29536,mp-29536,False,0.24840345191666735,-0.8432222440833328,1998,"# generated using pymatgen data_Ag5CF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54022900 _cell_length_b 7.54022900 _cell_length_c 10.63330000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag5CF4 _chemical_formula_sum 'Ag20 C4 F16' _cell_volume 604.55683903 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.76947800 0.10207400 0.87804100 1 Ag Ag1 1 0.10207400 0.23052200 0.12195900 1 Ag Ag2 1 0.89792600 0.76947800 0.12195900 1 Ag Ag3 1 0.23052200 0.89792600 0.87804100 1 Ag Ag4 1 0.40626500 0.26405500 0.87618100 1 Ag Ag5 1 0.26405500 0.59373500 0.12381900 1 Ag Ag6 1 0.73594500 0.40626500 0.12381900 1 Ag Ag7 1 0.59373500 0.73594500 0.87618100 1 Ag Ag8 1 0.62229200 0.29795700 0.65216900 1 Ag Ag9 1 0.29795700 0.37770800 0.34783100 1 Ag Ag10 1 0.70204300 0.62229200 0.34783100 1 Ag Ag11 1 0.37770800 0.70204300 0.65216900 1 Ag Ag12 1 0.20193600 0.10856600 0.65560200 1 Ag Ag13 1 0.10856600 0.79806400 0.34439800 1 Ag Ag14 1 0.89143400 0.20193600 0.34439800 1 Ag Ag15 1 0.79806400 0.89143400 0.65560200 1 Ag Ag16 1 0.00000000 0.50000000 0.50299100 1 Ag Ag17 1 0.50000000 0.00000000 0.49700900 1 Ag Ag18 1 0.00000000 0.50000000 0.79804000 1 Ag Ag19 1 0.50000000 0.00000000 0.20196000 1 C C20 1 0.57844600 0.03831000 0.73475500 1 C C21 1 0.03831000 0.42155400 0.26524500 1 C C22 1 0.96169000 0.57844600 0.26524500 1 C C23 1 0.42155400 0.96169000 0.73475500 1 F F24 1 0.77606600 0.94273300 0.39607100 1 F F25 1 0.57402100 0.29389000 0.39781200 1 F F26 1 0.42597900 0.70611000 0.39781200 1 F F27 1 0.29389000 0.42597900 0.60218800 1 F F28 1 0.94273300 0.22393400 0.60392900 1 F F29 1 0.70611000 0.57402100 0.60218800 1 F F30 1 0.22393400 0.05726700 0.39607100 1 F F31 1 0.05726700 0.77606600 0.60392900 1 F F32 1 0.28889600 0.55513700 0.89810700 1 F F33 1 0.55513700 0.71110400 0.10189300 1 F F34 1 0.44486300 0.28889600 0.10189300 1 F F35 1 0.71110400 0.44486300 0.89810700 1 F F36 1 0.06220000 0.21017500 0.90487700 1 F F37 1 0.21017500 0.93780000 0.09512300 1 F F38 1 0.78982500 0.06220000 0.09512300 1 F F39 1 0.93780000 0.78982500 0.90487700 1 " 29537,mp-29537,False,0.17991088812500022,0.003474922499999996,1998,"# generated using pymatgen data_Cl2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44005054 _cell_length_b 7.44005054 _cell_length_c 7.44005054 _cell_angle_alpha 115.58442661 _cell_angle_beta 115.58442661 _cell_angle_gamma 97.83488562 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cl2O _chemical_formula_sum 'Cl8 O4' _cell_volume 307.53148300 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cl Cl0 1 0.49834100 0.31705200 0.18128900 1 Cl Cl1 1 0.06705200 0.38576400 0.31871100 1 Cl Cl2 1 0.06705200 0.74834100 0.68128900 1 Cl Cl3 1 0.61423600 0.93294800 0.68128900 1 Cl Cl4 1 0.25165900 0.93294800 0.31871100 1 Cl Cl5 1 0.13576400 0.31705200 0.81871100 1 Cl Cl6 1 0.68294800 0.50165900 0.81871100 1 Cl Cl7 1 0.68294800 0.86423600 0.18128900 1 O O8 1 0.21945500 0.21945500 0.00000000 1 O O9 1 0.96945500 0.46945500 0.50000000 1 O O10 1 0.53054500 0.03054500 0.50000000 1 O O11 1 0.78054500 0.78054500 0.00000000 1 " 29538,mp-29538,False,0.009632759642856037,-2.813935113571429,1998,"# generated using pymatgen data_BaGdCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.12929801 _cell_length_b 10.12929801 _cell_length_c 6.93225315 _cell_angle_alpha 89.10018262 _cell_angle_beta 89.10018262 _cell_angle_gamma 148.05071930 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGdCl5 _chemical_formula_sum 'Ba2 Gd2 Cl10' _cell_volume 375.76711488 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.32776800 0.67223200 0.75000000 1 Ba Ba1 1 0.67223200 0.32776800 0.25000000 1 Gd Gd2 1 0.07656900 0.92343100 0.75000000 1 Gd Gd3 1 0.92343100 0.07656900 0.25000000 1 Cl Cl4 1 0.62675900 0.37324100 0.75000000 1 Cl Cl5 1 0.37324100 0.62675900 0.25000000 1 Cl Cl6 1 0.79065400 0.72597300 0.09671400 1 Cl Cl7 1 0.27402700 0.20934600 0.40328600 1 Cl Cl8 1 0.80478200 0.18080800 0.99888400 1 Cl Cl9 1 0.81919200 0.19521800 0.50111600 1 Cl Cl10 1 0.19521800 0.81919200 0.00111600 1 Cl Cl11 1 0.18080800 0.80478200 0.49888400 1 Cl Cl12 1 0.72597300 0.79065400 0.59671400 1 Cl Cl13 1 0.20934600 0.27402700 0.90328600 1 " 554381,mp-554381,False,0.0,-2.747112326500001,1998,"# generated using pymatgen data_Ca2VBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53600562 _cell_length_b 7.53600562 _cell_length_c 5.60718200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.49353902 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2VBiO6 _chemical_formula_sum 'Ca4 V2 Bi2 O12' _cell_volume 305.33637716 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.30459300 0.09078000 0.75846400 1 Ca Ca1 1 0.69540700 0.90922000 0.25846400 1 Ca Ca2 1 0.09078000 0.30459300 0.25846400 1 Ca Ca3 1 0.90922000 0.69540700 0.75846400 1 V V4 1 0.18414100 0.81585900 0.30463200 1 V V5 1 0.81585900 0.18414100 0.80463200 1 Bi Bi6 1 0.41042700 0.58957300 0.74304100 1 Bi Bi7 1 0.58957300 0.41042700 0.24304100 1 O O8 1 0.64866800 0.65829000 0.00434400 1 O O9 1 0.18386800 0.81613200 0.99185000 1 O O10 1 0.40436600 0.90770200 0.42561900 1 O O11 1 0.59563400 0.09229800 0.92561900 1 O O12 1 0.65829000 0.64866800 0.50434400 1 O O13 1 0.05303000 0.94697000 0.43562200 1 O O14 1 0.34171000 0.35133200 0.00434400 1 O O15 1 0.35133200 0.34171000 0.50434400 1 O O16 1 0.94697000 0.05303000 0.93562200 1 O O17 1 0.81613200 0.18386800 0.49185000 1 O O18 1 0.90770200 0.40436600 0.92561900 1 O O19 1 0.09229800 0.59563400 0.42561900 1 " 9844,mp-9844,False,0.0,-3.2522799052777773,1998,"# generated using pymatgen data_BaAl2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.80915380 _cell_length_b 8.80915380 _cell_length_c 8.80915397 _cell_angle_alpha 33.34059099 _cell_angle_beta 33.34059099 _cell_angle_gamma 33.34058731 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2B2O7 _chemical_formula_sum 'Ba1 Al2 B2 O7' _cell_volume 183.86878729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.56782500 0.56782500 0.56782500 1 Al Al2 1 0.43217500 0.43217500 0.43217500 1 B B3 1 0.73777500 0.73777500 0.73777500 1 B B4 1 0.26222500 0.26222500 0.26222500 1 O O5 1 0.95940800 0.48373800 0.35231600 1 O O6 1 0.48373800 0.35231600 0.95940800 1 O O7 1 0.35231600 0.95940800 0.48373800 1 O O8 1 0.50000000 0.50000000 0.50000000 1 O O9 1 0.51626200 0.04059200 0.64768400 1 O O10 1 0.04059200 0.64768400 0.51626200 1 O O11 1 0.64768400 0.51626200 0.04059200 1 " 9845,mp-9845,False,0.0,-0.8440038508333334,1998,"# generated using pymatgen data_RbCaAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17641000 _cell_length_b 5.17641000 _cell_length_c 8.01546400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCaAs _chemical_formula_sum 'Rb2 Ca2 As2' _cell_volume 214.77612519 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.50000000 0.37297200 1 Rb Rb1 1 0.50000000 0.00000000 0.62702800 1 Ca Ca2 1 0.50000000 0.50000000 0.00000000 1 Ca Ca3 1 0.00000000 0.00000000 0.00000000 1 As As4 1 0.50000000 0.00000000 0.18510800 1 As As5 1 0.00000000 0.50000000 0.81489200 1 " 680443,mp-680443,False,0.007496892884615747,-0.15328470111538414,1998,"# generated using pymatgen data_K4Pb9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.46873400 _cell_length_b 9.82548300 _cell_length_c 16.20051711 _cell_angle_alpha 76.80567477 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Pb9 _chemical_formula_sum 'K16 Pb36' _cell_volume 2087.32849853 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.92679400 0.38112700 0.78709400 1 K K1 1 0.75000000 0.73907700 0.56792300 1 K K2 1 0.57320600 0.38112700 0.78709400 1 K K3 1 0.25000000 0.26092300 0.43207700 1 K K4 1 0.00319200 0.05232600 0.62978700 1 K K5 1 0.99680800 0.94767400 0.37021300 1 K K6 1 0.40247000 0.67526700 0.90901200 1 K K7 1 0.09753000 0.67526700 0.90901200 1 K K8 1 0.49680800 0.05232600 0.62978700 1 K K9 1 0.50319200 0.94767400 0.37021300 1 K K10 1 0.90247000 0.32473300 0.09098800 1 K K11 1 0.07320600 0.61887300 0.21290600 1 K K12 1 0.42679400 0.61887300 0.21290600 1 K K13 1 0.75000000 0.88569300 0.20297200 1 K K14 1 0.59753000 0.32473300 0.09098800 1 K K15 1 0.25000000 0.11430700 0.79702800 1 Pb Pb16 1 0.75000000 0.06652000 0.75356900 1 Pb Pb17 1 0.75000000 0.13128600 0.50619600 1 Pb Pb18 1 0.25000000 0.86871400 0.49380400 1 Pb Pb19 1 0.56243200 0.30820800 0.37697700 1 Pb Pb20 1 0.86808400 0.75368200 0.02905000 1 Pb Pb21 1 0.75000000 0.49724200 0.23922600 1 Pb Pb22 1 0.43756800 0.69179200 0.62302300 1 Pb Pb23 1 0.63287300 0.76635700 0.78177900 1 Pb Pb24 1 0.13191600 0.24631800 0.97095000 1 Pb Pb25 1 0.75000000 0.17110700 0.30737500 1 Pb Pb26 1 0.44282800 0.00032200 0.12234500 1 Pb Pb27 1 0.13287300 0.23364300 0.21822100 1 Pb Pb28 1 0.63191600 0.75368200 0.02905000 1 Pb Pb29 1 0.36712700 0.23364300 0.21822100 1 Pb Pb30 1 0.37002400 0.38433700 0.62191900 1 Pb Pb31 1 0.36871900 0.61154500 0.44912700 1 Pb Pb32 1 0.12997600 0.38433700 0.62191900 1 Pb Pb33 1 0.25000000 0.44023400 0.07173400 1 Pb Pb34 1 0.86712700 0.76635700 0.78177900 1 Pb Pb35 1 0.25000000 0.50275800 0.76077400 1 Pb Pb36 1 0.25000000 0.93477900 0.02897200 1 Pb Pb37 1 0.93756800 0.30820800 0.37697700 1 Pb Pb38 1 0.13128100 0.61154500 0.44912700 1 Pb Pb39 1 0.62997600 0.61566300 0.37808100 1 Pb Pb40 1 0.75000000 0.55976600 0.92826600 1 Pb Pb41 1 0.06243200 0.69179200 0.62302300 1 Pb Pb42 1 0.63128100 0.38845500 0.55087300 1 Pb Pb43 1 0.25000000 0.93348000 0.24643100 1 Pb Pb44 1 0.86871900 0.38845500 0.55087300 1 Pb Pb45 1 0.87002400 0.61566300 0.37808100 1 Pb Pb46 1 0.36808400 0.24631800 0.97095000 1 Pb Pb47 1 0.75000000 0.06522100 0.97102800 1 Pb Pb48 1 0.05717200 0.00032200 0.12234500 1 Pb Pb49 1 0.94282800 0.99967800 0.87765500 1 Pb Pb50 1 0.55717200 0.99967800 0.87765500 1 Pb Pb51 1 0.25000000 0.82889300 0.69262500 1 " 669359,mp-669359,False,0.0,-1.4252402119166667,1998,"# generated using pymatgen data_KNd3Te8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.95475600 _cell_length_b 9.04141800 _cell_length_c 14.49900303 _cell_angle_alpha 80.03602955 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNd3Te8 _chemical_formula_sum 'K4 Nd12 Te32' _cell_volume 1672.64374635 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.58724000 0.75183100 0.53487600 1 K K1 1 0.41276000 0.24816900 0.46512400 1 K K2 1 0.08724000 0.74816900 0.46512400 1 K K3 1 0.91276000 0.25183100 0.53487600 1 Nd Nd4 1 0.58357900 0.41031300 0.85372900 1 Nd Nd5 1 0.75051700 0.08217700 0.15202600 1 Nd Nd6 1 0.25051700 0.41782300 0.84797400 1 Nd Nd7 1 0.91642100 0.91031300 0.85372900 1 Nd Nd8 1 0.91440000 0.42646500 0.85175300 1 Nd Nd9 1 0.24948300 0.91782300 0.84797400 1 Nd Nd10 1 0.08560000 0.57353500 0.14824700 1 Nd Nd11 1 0.41642100 0.58968700 0.14627100 1 Nd Nd12 1 0.08357900 0.08968700 0.14627100 1 Nd Nd13 1 0.58560000 0.92646500 0.85175300 1 Nd Nd14 1 0.74948300 0.58217700 0.15202600 1 Nd Nd15 1 0.41440000 0.07353500 0.14824700 1 Te Te16 1 0.09559400 0.28147800 0.32333100 1 Te Te17 1 0.08518300 0.64651800 0.91649600 1 Te Te18 1 0.42037300 0.65195700 0.91402600 1 Te Te19 1 0.07962700 0.15195700 0.91402600 1 Te Te20 1 0.24521000 0.85090900 0.07966100 1 Te Te21 1 0.90440600 0.71852200 0.67666900 1 Te Te22 1 0.25479000 0.35090900 0.07966100 1 Te Te23 1 0.75125800 0.96972000 0.67810500 1 Te Te24 1 0.57962700 0.34804300 0.08597400 1 Te Te25 1 0.23030400 0.21824400 0.66788700 1 Te Te26 1 0.41481700 0.14651800 0.91649600 1 Te Te27 1 0.41917200 0.47702500 0.67360700 1 Te Te28 1 0.08082800 0.97702500 0.67360700 1 Te Te29 1 0.26969600 0.71824400 0.66788700 1 Te Te30 1 0.74874200 0.46972000 0.67810500 1 Te Te31 1 0.07986800 0.45500100 0.67411300 1 Te Te32 1 0.76969600 0.78175600 0.33211300 1 Te Te33 1 0.25125800 0.53028000 0.32189500 1 Te Te34 1 0.59559400 0.21852200 0.67666900 1 Te Te35 1 0.92013200 0.54499900 0.32588700 1 Te Te36 1 0.74521000 0.64909100 0.92033900 1 Te Te37 1 0.58082800 0.52297500 0.32639300 1 Te Te38 1 0.73030400 0.28175600 0.33211300 1 Te Te39 1 0.58518300 0.85348200 0.08350400 1 Te Te40 1 0.24874200 0.03028000 0.32189500 1 Te Te41 1 0.57986800 0.04499900 0.32588700 1 Te Te42 1 0.75479000 0.14909100 0.92033900 1 Te Te43 1 0.91917200 0.02297500 0.32639300 1 Te Te44 1 0.42013200 0.95500100 0.67411300 1 Te Te45 1 0.40440600 0.78147800 0.32333100 1 Te Te46 1 0.92037300 0.84804300 0.08597400 1 Te Te47 1 0.91481700 0.35348200 0.08350400 1 " 9846,mp-9846,False,0.0,-0.8635371291666664,1998,"# generated using pymatgen data_RbCaSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41158200 _cell_length_b 5.41158200 _cell_length_c 8.56640300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCaSb _chemical_formula_sum 'Rb2 Ca2 Sb2' _cell_volume 250.86899426 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.00000000 0.63497600 1 Rb Rb1 1 0.00000000 0.50000000 0.36502400 1 Ca Ca2 1 0.50000000 0.50000000 0.00000000 1 Ca Ca3 1 0.00000000 0.00000000 0.00000000 1 Sb Sb4 1 0.00000000 0.50000000 0.80407900 1 Sb Sb5 1 0.50000000 0.00000000 0.19592100 1 " 9843,mp-9843,False,0.0,-0.9980636798148149,1998,"# generated using pymatgen data_Sr3(AlP2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35790945 _cell_length_b 8.35790945 _cell_length_c 6.70630811 _cell_angle_alpha 89.09788790 _cell_angle_beta 89.09788790 _cell_angle_gamma 75.36043392 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3(AlP2)2 _chemical_formula_sum 'Sr6 Al4 P8' _cell_volume 453.16827773 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.99256000 0.25334900 0.45580000 1 Sr Sr1 1 0.74665100 0.00744000 0.04420000 1 Sr Sr2 1 0.00744000 0.74665100 0.54420000 1 Sr Sr3 1 0.25334900 0.99256000 0.95580000 1 Sr Sr4 1 0.59803400 0.40196600 0.75000000 1 Sr Sr5 1 0.40196600 0.59803400 0.25000000 1 Al Al6 1 0.58199600 0.82840400 0.58031600 1 Al Al7 1 0.17159600 0.41800400 0.91968400 1 Al Al8 1 0.41800400 0.17159600 0.41968400 1 Al Al9 1 0.82840400 0.58199600 0.08031600 1 P P10 1 0.70445600 0.05949800 0.52370700 1 P P11 1 0.94050200 0.29554400 0.97629300 1 P P12 1 0.41864700 0.25993600 0.07834600 1 P P13 1 0.74006400 0.58135300 0.42165400 1 P P14 1 0.58135300 0.74006400 0.92165400 1 P P15 1 0.25993600 0.41864700 0.57834600 1 P P16 1 0.05949800 0.70445600 0.02370700 1 P P17 1 0.29554400 0.94050200 0.47629300 1 " 669370,mp-669370,False,0.0,-0.39435067616071456,1998,"# generated using pymatgen data_Ta5AuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92391385 _cell_length_b 8.92391385 _cell_length_c 8.92391385 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta5AuS _chemical_formula_sum 'Ta20 Au4 S4' _cell_volume 502.51740643 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.69780600 0.30219400 0.30219400 1 Ta Ta1 1 0.47277300 0.02722700 0.02722700 1 Ta Ta2 1 0.66804400 0.66804400 0.99586800 1 Ta Ta3 1 0.69780600 0.69780600 0.30219400 1 Ta Ta4 1 0.88197700 0.88197700 0.35406800 1 Ta Ta5 1 0.47277300 0.02722700 0.47277300 1 Ta Ta6 1 0.30219400 0.69780600 0.30219400 1 Ta Ta7 1 0.66804400 0.99586800 0.66804400 1 Ta Ta8 1 0.47277300 0.47277300 0.02722700 1 Ta Ta9 1 0.35406800 0.88197700 0.88197700 1 Ta Ta10 1 0.99586800 0.66804400 0.66804400 1 Ta Ta11 1 0.88197700 0.35406800 0.88197700 1 Ta Ta12 1 0.66804400 0.66804400 0.66804400 1 Ta Ta13 1 0.30219400 0.69780600 0.69780600 1 Ta Ta14 1 0.02722700 0.47277300 0.47277300 1 Ta Ta15 1 0.02722700 0.47277300 0.02722700 1 Ta Ta16 1 0.30219400 0.30219400 0.69780600 1 Ta Ta17 1 0.69780600 0.30219400 0.69780600 1 Ta Ta18 1 0.88197700 0.88197700 0.88197700 1 Ta Ta19 1 0.02722700 0.02722700 0.47277300 1 Au Au20 1 0.10028600 0.10028600 0.10028600 1 Au Au21 1 0.69914300 0.10028600 0.10028600 1 Au Au22 1 0.10028600 0.10028600 0.69914300 1 Au Au23 1 0.10028600 0.69914300 0.10028600 1 S S24 1 0.36907200 0.36907200 0.89278400 1 S S25 1 0.36907200 0.89278400 0.36907200 1 S S26 1 0.36907200 0.36907200 0.36907200 1 S S27 1 0.89278400 0.36907200 0.36907200 1 " 9848,mp-9848,False,0.0,-0.5323758552777781,1998,"# generated using pymatgen data_PrP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63273000 _cell_length_b 5.08216900 _cell_length_c 5.49476255 _cell_angle_alpha 77.98166764 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrP5 _chemical_formula_sum 'Pr2 P10' _cell_volume 263.10085198 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.25000000 0.99133000 0.34848900 1 Pr Pr1 1 0.75000000 0.00867000 0.65151100 1 P P2 1 0.25000000 0.70825900 0.90116800 1 P P3 1 0.75000000 0.29174100 0.09883200 1 P P4 1 0.40973600 0.38542400 0.95173900 1 P P5 1 0.90973600 0.61457600 0.04826100 1 P P6 1 0.59026400 0.61457600 0.04826100 1 P P7 1 0.09026400 0.38542400 0.95173900 1 P P8 1 0.46999700 0.29453800 0.59760000 1 P P9 1 0.96999700 0.70546200 0.40240000 1 P P10 1 0.53000300 0.70546200 0.40240000 1 P P11 1 0.03000300 0.29453800 0.59760000 1 " 9850,mp-9850,False,0.004072570277778631,-0.5329866269444435,1998,"# generated using pymatgen data_DyP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42952700 _cell_length_b 4.95273600 _cell_length_c 5.35742070 _cell_angle_alpha 77.78254553 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyP5 _chemical_formula_sum 'Dy2 P10' _cell_volume 244.53532749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.25000000 0.99591900 0.34673600 1 Dy Dy1 1 0.75000000 0.00408100 0.65326400 1 P P2 1 0.25000000 0.72410600 0.89309900 1 P P3 1 0.75000000 0.27589400 0.10690100 1 P P4 1 0.40737000 0.38381500 0.95543300 1 P P5 1 0.90737000 0.61618500 0.04456700 1 P P6 1 0.59263000 0.61618500 0.04456700 1 P P7 1 0.09263000 0.38381500 0.95543300 1 P P8 1 0.47127200 0.28573200 0.59501700 1 P P9 1 0.97127200 0.71426800 0.40498300 1 P P10 1 0.52872800 0.71426800 0.40498300 1 P P11 1 0.02872800 0.28573200 0.59501700 1 " 9851,mp-9851,False,0.008038205277777877,-0.5288823769444448,1998,"# generated using pymatgen data_HoP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.40703400 _cell_length_b 4.94189900 _cell_length_c 5.34410603 _cell_angle_alpha 77.74536990 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoP5 _chemical_formula_sum 'Ho2 P10' _cell_volume 242.77910512 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.25000000 0.99648500 0.34667500 1 Ho Ho1 1 0.75000000 0.00351500 0.65332500 1 P P2 1 0.25000000 0.72570700 0.89227900 1 P P3 1 0.75000000 0.27429300 0.10772100 1 P P4 1 0.40709200 0.38371500 0.95586100 1 P P5 1 0.90709200 0.61628500 0.04413900 1 P P6 1 0.59290800 0.61628500 0.04413900 1 P P7 1 0.09290800 0.38371500 0.95586100 1 P P8 1 0.47137400 0.28492000 0.59481800 1 P P9 1 0.97137400 0.71508000 0.40518200 1 P P10 1 0.52862600 0.71508000 0.40518200 1 P P11 1 0.02862600 0.28492000 0.59481800 1 " 9852,mp-9852,False,0.016115486944444868,-0.5182433880555557,1998,"# generated using pymatgen data_TmP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.36171200 _cell_length_b 4.92079800 _cell_length_c 5.31756489 _cell_angle_alpha 77.65560766 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmP5 _chemical_formula_sum 'Tm2 P10' _cell_volume 239.30123047 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.25000000 0.99746200 0.34672100 1 Tm Tm1 1 0.75000000 0.00253800 0.65327900 1 P P2 1 0.25000000 0.72858900 0.89090300 1 P P3 1 0.75000000 0.27141100 0.10909700 1 P P4 1 0.40660700 0.38334400 0.95677200 1 P P5 1 0.90660700 0.61665600 0.04322800 1 P P6 1 0.59339300 0.61665600 0.04322800 1 P P7 1 0.09339300 0.38334400 0.95677200 1 P P8 1 0.47162500 0.28334300 0.59452900 1 P P9 1 0.97162500 0.71665700 0.40547100 1 P P10 1 0.52837500 0.71665700 0.40547100 1 P P11 1 0.02837500 0.28334300 0.59452900 1 " 9853,mp-9853,False,0.023543239444444808,-0.5051395627777774,1998,"# generated using pymatgen data_LuP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.32544200 _cell_length_b 4.90548100 _cell_length_c 5.29574069 _cell_angle_alpha 77.57211178 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuP5 _chemical_formula_sum 'Lu2 P10' _cell_volume 236.58110988 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.25000000 0.99817600 0.34692200 1 Lu Lu1 1 0.75000000 0.00182400 0.65307800 1 P P2 1 0.25000000 0.73081700 0.88989500 1 P P3 1 0.75000000 0.26918300 0.11010500 1 P P4 1 0.40619500 0.38302300 0.95757600 1 P P5 1 0.90619500 0.61697700 0.04242400 1 P P6 1 0.59380500 0.61697700 0.04242400 1 P P7 1 0.09380500 0.38302300 0.95757600 1 P P8 1 0.47181800 0.28212800 0.59432700 1 P P9 1 0.97181800 0.71787200 0.40567300 1 P P10 1 0.52818200 0.71787200 0.40567300 1 P P11 1 0.02818200 0.28212800 0.59432700 1 " 9854,mp-9854,False,0.0023741819444440537,-0.5394977513888897,1998,"# generated using pymatgen data_YP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.43815400 _cell_length_b 4.95878800 _cell_length_c 5.36517008 _cell_angle_alpha 77.87722960 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YP5 _chemical_formula_sum 'Y2 P10' _cell_volume 245.50008391 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.25000000 0.99652500 0.34637200 1 Y Y1 1 0.75000000 0.00347500 0.65362800 1 P P2 1 0.25000000 0.72331500 0.89222700 1 P P3 1 0.75000000 0.27668500 0.10777300 1 P P4 1 0.40748300 0.38405900 0.95482100 1 P P5 1 0.90748300 0.61594100 0.04517900 1 P P6 1 0.59251700 0.61594100 0.04517900 1 P P7 1 0.09251700 0.38405900 0.95482100 1 P P8 1 0.47162800 0.28607000 0.59494300 1 P P9 1 0.97162800 0.71393000 0.40505700 1 P P10 1 0.52837200 0.71393000 0.40505700 1 P P11 1 0.02837200 0.28607000 0.59494300 1 " 9847,mp-9847,False,0.0,-0.3908038894444446,1998,"# generated using pymatgen data_YbP5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.67122500 _cell_length_b 4.71530900 _cell_length_c 5.48618410 _cell_angle_alpha 74.31740945 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbP5 _chemical_formula_sum 'Yb2 P10' _cell_volume 240.87201292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.92984100 0.38039500 1 Yb Yb1 1 0.75000000 0.07015900 0.61960500 1 P P2 1 0.25000000 0.72348500 0.92512300 1 P P3 1 0.75000000 0.27651500 0.07487700 1 P P4 1 0.40735600 0.37248700 0.97385400 1 P P5 1 0.90735600 0.62751300 0.02614600 1 P P6 1 0.59264400 0.62751300 0.02614600 1 P P7 1 0.09264400 0.37248700 0.97385400 1 P P8 1 0.44005200 0.30910800 0.59102400 1 P P9 1 0.94005200 0.69089200 0.40897600 1 P P10 1 0.55994800 0.69089200 0.40897600 1 P P11 1 0.05994800 0.30910800 0.59102400 1 " 29589,mp-29589,False,0.0,-1.1093939616911768,1998,"# generated using pymatgen data_Ta3(Se4Br3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73034400 _cell_length_b 11.54809799 _cell_length_c 13.04010252 _cell_angle_alpha 71.44410519 _cell_angle_beta 79.71795735 _cell_angle_gamma 82.75816765 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3(Se4Br3)2 _chemical_formula_sum 'Ta6 Se16 Br12' _cell_volume 1082.86330082 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.39935300 0.50025600 0.24552400 1 Ta Ta1 1 0.60064700 0.49974400 0.75447600 1 Ta Ta2 1 0.99760000 0.00231400 0.12362100 1 Ta Ta3 1 0.00240000 0.99768600 0.87637900 1 Ta Ta4 1 0.99858300 0.00155200 0.37488700 1 Ta Ta5 1 0.00141700 0.99844800 0.62511300 1 Se Se6 1 0.78649300 0.88749500 0.31153400 1 Se Se7 1 0.21350700 0.11250500 0.68846600 1 Se Se8 1 0.24039000 0.89606600 0.24599300 1 Se Se9 1 0.75961000 0.10393400 0.75400700 1 Se Se10 1 0.21212200 0.11620600 0.20310600 1 Se Se11 1 0.78787800 0.88379400 0.79689400 1 Se Se12 1 0.99809800 0.80474000 0.05805700 1 Se Se13 1 0.00190200 0.19526000 0.94194300 1 Se Se14 1 0.74158200 0.94246500 0.04282300 1 Se Se15 1 0.25841800 0.05753500 0.95717700 1 Se Se16 1 0.27341600 0.95372100 0.48270400 1 Se Se17 1 0.72658400 0.04627900 0.51729600 1 Se Se18 1 0.06017700 0.80634700 0.54661700 1 Se Se19 1 0.25146300 0.89418800 0.76070900 1 Se Se20 1 0.93982300 0.19365300 0.45338300 1 Se Se21 1 0.74853700 0.10581200 0.23929100 1 Br Br22 1 0.80848700 0.57705600 0.84498300 1 Br Br23 1 0.19151300 0.42294400 0.15501700 1 Br Br24 1 0.33252000 0.59743000 0.84573100 1 Br Br25 1 0.63906100 0.69562500 0.59466100 1 Br Br26 1 0.59677000 0.57721400 0.33777000 1 Br Br27 1 0.40323000 0.42278600 0.66223000 1 Br Br28 1 0.13527400 0.60622100 0.33769200 1 Br Br29 1 0.86472600 0.39377900 0.66230800 1 Br Br30 1 0.41991300 0.69192500 0.07992400 1 Br Br31 1 0.58008700 0.30807500 0.92007600 1 Br Br32 1 0.36093900 0.30437500 0.40533900 1 Br Br33 1 0.66748000 0.40257000 0.15426900 1 " 9842,mp-9842,False,0.0,-2.55683221075,1998,"# generated using pymatgen data_RbSm(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57443359 _cell_length_b 6.57443359 _cell_length_c 7.32466753 _cell_angle_alpha 75.68453675 _cell_angle_beta 75.68453675 _cell_angle_gamma 94.84905539 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSm(CO3)2 _chemical_formula_sum 'Rb2 Sm2 C4 O12' _cell_volume 293.63995693 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.88583000 0.11417000 0.25000000 1 Rb Rb1 1 0.11417000 0.88583000 0.75000000 1 Sm Sm2 1 0.40411100 0.59588900 0.25000000 1 Sm Sm3 1 0.59588900 0.40411100 0.75000000 1 C C4 1 0.60384200 0.85116000 0.75195800 1 C C5 1 0.14884000 0.39615800 0.74804200 1 C C6 1 0.39615800 0.14884000 0.24804200 1 C C7 1 0.85116000 0.60384200 0.25195800 1 O O8 1 0.04864300 0.60137200 0.23747600 1 O O9 1 0.39862800 0.95135700 0.26252400 1 O O10 1 0.95135700 0.39862800 0.76252400 1 O O11 1 0.60137200 0.04864300 0.73747600 1 O O12 1 0.78449600 0.73462000 0.12368500 1 O O13 1 0.26538000 0.21550400 0.37631500 1 O O14 1 0.21550400 0.26538000 0.87631500 1 O O15 1 0.73462000 0.78449600 0.62368500 1 O O16 1 0.70260800 0.46869800 0.39702000 1 O O17 1 0.53130200 0.29739200 0.10298000 1 O O18 1 0.29739200 0.53130200 0.60298000 1 O O19 1 0.46869800 0.70260800 0.89702000 1 " 29566,mp-29566,False,0.0,-0.19325999143318962,1998,"# generated using pymatgen data_CsNaGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.85665400 _cell_length_b 8.62040200 _cell_length_c 13.47834085 _cell_angle_alpha 68.76557257 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNaGe2 _chemical_formula_sum 'Cs8 Na8 Ge16' _cell_volume 1067.47798951 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.98157500 0.49174000 0.27829100 1 Cs Cs1 1 0.48157500 0.50826000 0.22170900 1 Cs Cs2 1 0.01842500 0.50826000 0.72170900 1 Cs Cs3 1 0.51842500 0.49174000 0.77829100 1 Cs Cs4 1 0.20402800 0.65387800 0.96573500 1 Cs Cs5 1 0.70402800 0.34612200 0.53426500 1 Cs Cs6 1 0.79597200 0.34612200 0.03426500 1 Cs Cs7 1 0.29597200 0.65387800 0.46573500 1 Na Na8 1 0.09967000 0.05389000 0.39617600 1 Na Na9 1 0.53562200 0.95084500 0.68405000 1 Na Na10 1 0.03562200 0.04915500 0.81595000 1 Na Na11 1 0.40033000 0.05389000 0.89617600 1 Na Na12 1 0.90033000 0.94611000 0.60382400 1 Na Na13 1 0.59967000 0.94611000 0.10382400 1 Na Na14 1 0.46437800 0.04915500 0.31595000 1 Na Na15 1 0.96437800 0.95084500 0.18405000 1 Ge Ge16 1 0.59778300 0.76335700 0.94118700 1 Ge Ge17 1 0.16483000 0.18831000 0.98786100 1 Ge Ge18 1 0.33517000 0.18831000 0.48786100 1 Ge Ge19 1 0.66483000 0.81169000 0.51213900 1 Ge Ge20 1 0.68965600 0.78151900 0.32893500 1 Ge Ge21 1 0.18965600 0.21848100 0.17106500 1 Ge Ge22 1 0.31034400 0.21848100 0.67106500 1 Ge Ge23 1 0.81034400 0.78151900 0.82893500 1 Ge Ge24 1 0.77682900 0.05529400 0.35443900 1 Ge Ge25 1 0.40221700 0.23664300 0.05881300 1 Ge Ge26 1 0.90221700 0.76335700 0.44118700 1 Ge Ge27 1 0.72317100 0.05529400 0.85443900 1 Ge Ge28 1 0.22317100 0.94470600 0.64556100 1 Ge Ge29 1 0.27682900 0.94470600 0.14556100 1 Ge Ge30 1 0.83517000 0.81169000 0.01213900 1 Ge Ge31 1 0.09778300 0.23664300 0.55881300 1 " 29541,mp-29541,False,0.0,-0.6016967924999995,1998,"# generated using pymatgen data_GaTeI7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43582200 _cell_length_b 7.70189500 _cell_length_c 16.97928699 _cell_angle_alpha 75.21532106 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaTeI7 _chemical_formula_sum 'Ga2 Te2 I14' _cell_volume 940.20778364 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.49601700 0.71255100 0.80722800 1 Ga Ga1 1 0.50398300 0.71255100 0.30722800 1 Te Te2 1 0.09775500 0.99683600 0.65448700 1 Te Te3 1 0.90224500 0.99683600 0.15448700 1 I I4 1 0.84045600 0.68752300 0.81542500 1 I I5 1 0.15954400 0.68752300 0.31542500 1 I I6 1 0.35295100 0.48656300 0.93165000 1 I I7 1 0.64704900 0.48656300 0.43165000 1 I I8 1 0.37399100 0.64458900 0.67383200 1 I I9 1 0.62600900 0.64458900 0.17383200 1 I I10 1 0.37480300 0.03073200 0.80710300 1 I I11 1 0.62519700 0.03073200 0.30710300 1 I I12 1 0.33371700 0.21593300 0.54396900 1 I I13 1 0.66628300 0.21593300 0.04396900 1 I I14 1 0.88626800 0.27298900 0.68100500 1 I I15 1 0.11373200 0.27298900 0.18100500 1 I I16 1 0.88904500 0.88598300 0.54125100 1 I I17 1 0.11095500 0.88598300 0.04125100 1 " 29542,mp-29542,False,0.004530286590910926,-1.695463933363637,1998,"# generated using pymatgen data_K4Bi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82440100 _cell_length_b 9.74430358 _cell_length_c 9.95945655 _cell_angle_alpha 106.63048933 _cell_angle_beta 105.14348265 _cell_angle_gamma 106.71550648 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Bi2O5 _chemical_formula_sum 'K8 Bi4 O10' _cell_volume 480.99517562 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.39996100 0.99138000 0.31516400 1 K K1 1 0.60003900 0.00862000 0.68483600 1 K K2 1 0.37211100 0.62184400 0.63365800 1 K K3 1 0.62788900 0.37815600 0.36634200 1 K K4 1 0.61011300 0.70232100 0.04354100 1 K K5 1 0.38988700 0.29767900 0.95645900 1 K K6 1 0.87749500 0.78528900 0.45138100 1 K K7 1 0.12250500 0.21471100 0.54861900 1 Bi Bi8 1 0.86314200 0.45697100 0.77002900 1 Bi Bi9 1 0.13685800 0.54302900 0.22997100 1 Bi Bi10 1 0.09868500 0.88441800 0.87410300 1 Bi Bi11 1 0.90131500 0.11558200 0.12589700 1 O O12 1 0.23065400 0.45869300 0.80155000 1 O O13 1 0.76934600 0.54130700 0.19845000 1 O O14 1 0.64825900 0.24816700 0.57967000 1 O O15 1 0.35174100 0.75183300 0.42033000 1 O O16 1 0.12901100 0.00611000 0.73478100 1 O O17 1 0.87098900 0.99389000 0.26521900 1 O O18 1 0.74281800 0.88515000 0.89120300 1 O O19 1 0.25718200 0.11485000 0.10879700 1 O O20 1 0.11779800 0.37253900 0.33042300 1 O O21 1 0.88220200 0.62746100 0.66957700 1 " 29543,mp-29543,False,0.06303580223611238,-1.7407006062934027,1998,"# generated using pymatgen data_P2SeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83256100 _cell_length_b 11.94377100 _cell_length_c 12.36609619 _cell_angle_alpha 89.66356520 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2SeO3 _chemical_formula_sum 'P16 Se8 O24' _cell_volume 1009.13697424 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.74615900 0.13168400 0.92449000 1 P P1 1 0.35913200 0.65380200 0.47915600 1 P P2 1 0.14086800 0.65380200 0.97915600 1 P P3 1 0.64086800 0.34619800 0.52084400 1 P P4 1 0.53325400 0.21065000 0.11531200 1 P P5 1 0.03325400 0.78935000 0.38468800 1 P P6 1 0.46674600 0.78935000 0.88468800 1 P P7 1 0.96674600 0.21065000 0.61531200 1 P P8 1 0.48784800 0.32214800 0.90438200 1 P P9 1 0.98784800 0.67785200 0.59561800 1 P P10 1 0.51215200 0.67785200 0.09561800 1 P P11 1 0.01215200 0.32214800 0.40438200 1 P P12 1 0.75384100 0.13168400 0.42449000 1 P P13 1 0.24615900 0.86831600 0.57551000 1 P P14 1 0.25384100 0.86831600 0.07551000 1 P P15 1 0.85913200 0.34619800 0.02084400 1 Se Se16 1 0.84757600 0.99513800 0.84257800 1 Se Se17 1 0.34757600 0.00486200 0.65742200 1 Se Se18 1 0.15242400 0.00486200 0.15742200 1 Se Se19 1 0.65242400 0.99513800 0.34257800 1 Se Se20 1 0.29592100 0.40291600 0.80256100 1 Se Se21 1 0.79592100 0.59708400 0.69743900 1 Se Se22 1 0.70407900 0.59708400 0.19743900 1 Se Se23 1 0.20407900 0.40291600 0.30256100 1 O O24 1 0.72466600 0.29639500 0.12153300 1 O O25 1 0.22466600 0.70360500 0.37846700 1 O O26 1 0.27533400 0.70360500 0.87846700 1 O O27 1 0.77533400 0.29639500 0.62153300 1 O O28 1 0.90773400 0.22503500 0.95637500 1 O O29 1 0.40773400 0.77496500 0.54362500 1 O O30 1 0.09226600 0.77496500 0.04362500 1 O O31 1 0.59226600 0.22503500 0.45637500 1 O O32 1 0.40163100 0.27948200 0.01919600 1 O O33 1 0.90163100 0.72051800 0.48080400 1 O O34 1 0.59836900 0.72051800 0.98080400 1 O O35 1 0.09836900 0.27948200 0.51919600 1 O O36 1 0.67915500 0.39388200 0.93850300 1 O O37 1 0.17915500 0.60611800 0.56149700 1 O O38 1 0.32084500 0.60611800 0.06149700 1 O O39 1 0.82084500 0.39388200 0.43850300 1 O O40 1 0.58558800 0.20735600 0.85618900 1 O O41 1 0.08558800 0.79264400 0.64381100 1 O O42 1 0.41441200 0.79264400 0.14381100 1 O O43 1 0.86863000 0.10980200 0.53697100 1 O O44 1 0.63137000 0.10980200 0.03697100 1 O O45 1 0.13137000 0.89019800 0.46302900 1 O O46 1 0.36863000 0.89019800 0.96302900 1 O O47 1 0.91441200 0.20735600 0.35618900 1 " 29549,mp-29549,False,0.0,-0.14316568660256423,1998,"# generated using pymatgen data_Si(PH2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62017900 _cell_length_b 11.30259600 _cell_length_c 11.40164718 _cell_angle_alpha 79.60136723 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si(PH2)4 _chemical_formula_sum 'Si4 P16 H32' _cell_volume 965.87027481 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.93994500 0.75229300 0.35535200 1 Si Si1 1 0.43994500 0.24770700 0.14464800 1 Si Si2 1 0.06005500 0.24770700 0.64464800 1 Si Si3 1 0.56005500 0.75229300 0.85535200 1 P P4 1 0.84444300 0.70674700 0.90688400 1 P P5 1 0.34444300 0.29325300 0.59311600 1 P P6 1 0.15555700 0.29325300 0.09311600 1 P P7 1 0.65555700 0.70674700 0.40688400 1 P P8 1 0.06807300 0.80559300 0.51852800 1 P P9 1 0.56807300 0.19440700 0.98147200 1 P P10 1 0.93192700 0.19440700 0.48147200 1 P P11 1 0.43192700 0.80559300 0.01852800 1 P P12 1 0.53949900 0.91424000 0.70517000 1 P P13 1 0.03949900 0.08576000 0.79483000 1 P P14 1 0.46050100 0.08576000 0.29483000 1 P P15 1 0.96050100 0.91424000 0.20517000 1 P P16 1 0.07406700 0.58857900 0.30438700 1 P P17 1 0.57406700 0.41142100 0.19561300 1 P P18 1 0.92593300 0.41142100 0.69561300 1 P P19 1 0.42593300 0.58857900 0.80438700 1 H H20 1 0.25725000 0.79990900 0.97376600 1 H H21 1 0.75725000 0.20009100 0.52623400 1 H H22 1 0.74275000 0.20009100 0.02623400 1 H H23 1 0.24275000 0.79990900 0.47376600 1 H H24 1 0.42713600 0.68403200 0.08155400 1 H H25 1 0.92713600 0.31596800 0.41844600 1 H H26 1 0.57286400 0.31596800 0.91844600 1 H H27 1 0.07286400 0.68403200 0.58155400 1 H H28 1 0.83720400 0.98485400 0.25756000 1 H H29 1 0.33720400 0.01514600 0.24244000 1 H H30 1 0.16279600 0.01514600 0.74244000 1 H H31 1 0.66279600 0.98485400 0.75756000 1 H H32 1 0.83018000 0.87008300 0.13371000 1 H H33 1 0.33018000 0.12991700 0.36629000 1 H H34 1 0.16982000 0.12991700 0.86629000 1 H H35 1 0.66982000 0.87008300 0.63371000 1 H H36 1 0.50093400 0.60586800 0.68745600 1 H H37 1 0.00093400 0.39413200 0.81254400 1 H H38 1 0.49906600 0.39413200 0.31254400 1 H H39 1 0.99906600 0.60586800 0.18745600 1 H H40 1 0.69792200 0.59185000 0.47678600 1 H H41 1 0.19792200 0.40815000 0.02321400 1 H H42 1 0.30207800 0.40815000 0.52321400 1 H H43 1 0.80207800 0.59185000 0.97678600 1 H H44 1 0.62317300 0.65691500 0.30209000 1 H H45 1 0.12317300 0.34308500 0.19791000 1 H H46 1 0.37682700 0.34308500 0.69791000 1 H H47 1 0.87682700 0.65691500 0.80209000 1 H H48 1 0.26836000 0.65135100 0.76324100 1 H H49 1 0.76836000 0.34864900 0.73675900 1 H H50 1 0.73164000 0.34864900 0.23675900 1 H H51 1 0.23164000 0.65135100 0.26324100 1 " 29550,mp-29550,False,0.030242348107143435,-2.7014392122500004,1998,"# generated using pymatgen data_Ba2EuCl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.76922300 _cell_length_b 7.04579600 _cell_length_c 10.75191422 _cell_angle_alpha 88.73023448 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2EuCl7 _chemical_formula_sum 'Ba8 Eu4 Cl28' _cell_volume 1194.31666613 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.22229800 0.72910000 0.55184300 1 Ba Ba1 1 0.72229800 0.27090000 0.94815700 1 Ba Ba2 1 0.77770200 0.27090000 0.44815700 1 Ba Ba3 1 0.27770200 0.72910000 0.05184300 1 Ba Ba4 1 0.06164000 0.27241900 0.82757900 1 Ba Ba5 1 0.56164000 0.72758100 0.67242100 1 Ba Ba6 1 0.93836000 0.72758100 0.17242100 1 Ba Ba7 1 0.43836000 0.27241900 0.32757900 1 Eu Eu8 1 0.37383000 0.21447400 0.78462900 1 Eu Eu9 1 0.87383000 0.78552600 0.71537100 1 Eu Eu10 1 0.62617000 0.78552600 0.21537100 1 Eu Eu11 1 0.12617000 0.21447400 0.28462900 1 Cl Cl12 1 0.14127600 0.29109700 0.53582300 1 Cl Cl13 1 0.64127600 0.70890300 0.96417700 1 Cl Cl14 1 0.85872400 0.70890300 0.46417700 1 Cl Cl15 1 0.35872400 0.29109700 0.03582300 1 Cl Cl16 1 0.06983300 0.85825700 0.37654300 1 Cl Cl17 1 0.56983300 0.14174300 0.12345700 1 Cl Cl18 1 0.93016700 0.14174300 0.62345700 1 Cl Cl19 1 0.43016700 0.85825700 0.87654300 1 Cl Cl20 1 0.95579800 0.30410100 0.29059700 1 Cl Cl21 1 0.45579800 0.69589900 0.20940300 1 Cl Cl22 1 0.04420200 0.69589900 0.70940300 1 Cl Cl23 1 0.54420200 0.30410100 0.79059700 1 Cl Cl24 1 0.39620100 0.99750100 0.56992300 1 Cl Cl25 1 0.89620100 0.00249900 0.93007700 1 Cl Cl26 1 0.60379900 0.00249900 0.43007700 1 Cl Cl27 1 0.10379900 0.99750100 0.06992300 1 Cl Cl28 1 0.24110600 0.49241200 0.80636500 1 Cl Cl29 1 0.74110600 0.50758800 0.69363500 1 Cl Cl30 1 0.75889400 0.50758800 0.19363500 1 Cl Cl31 1 0.25889400 0.49241200 0.30636500 1 Cl Cl32 1 0.22467100 0.99642900 0.79591700 1 Cl Cl33 1 0.72467100 0.00357100 0.70408300 1 Cl Cl34 1 0.77532900 0.00357100 0.20408300 1 Cl Cl35 1 0.27532900 0.99642900 0.29591700 1 Cl Cl36 1 0.39623000 0.49154800 0.58249300 1 Cl Cl37 1 0.89623000 0.50845200 0.91750700 1 Cl Cl38 1 0.60377000 0.50845200 0.41750700 1 Cl Cl39 1 0.10377000 0.49154800 0.08249300 1 " 29554,mp-29554,False,0.01180749388888902,-0.9120125587499999,1998,"# generated using pymatgen data_WBr5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.15930151 _cell_length_b 14.15930151 _cell_length_c 6.46924999 _cell_angle_alpha 89.80895767 _cell_angle_beta 89.80895767 _cell_angle_gamma 85.77884486 _symmetry_Int_Tables_number 1 _chemical_formula_structural WBr5 _chemical_formula_sum 'W6 Br30' _cell_volume 1293.46122571 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.44006500 0.22645100 0.48088700 1 W W1 1 0.77354900 0.55993500 0.51911300 1 W W2 1 0.55993500 0.77354900 0.51911300 1 W W3 1 0.22645100 0.44006500 0.48088700 1 W W4 1 0.10652900 0.89347100 0.00000000 1 W W5 1 0.89347100 0.10652900 0.00000000 1 Br Br6 1 0.52667800 0.33313500 0.26234300 1 Br Br7 1 0.66686500 0.47332200 0.73765700 1 Br Br8 1 0.47332200 0.66686500 0.73765700 1 Br Br9 1 0.33313500 0.52667800 0.26234300 1 Br Br10 1 0.57283600 0.19630200 0.71543200 1 Br Br11 1 0.80369800 0.42716400 0.28456800 1 Br Br12 1 0.04781500 0.04781500 0.77993000 1 Br Br13 1 0.95218500 0.95218500 0.22007000 1 Br Br14 1 0.86178600 0.23994600 0.76586400 1 Br Br15 1 0.76005400 0.13821400 0.23413600 1 Br Br16 1 0.13821400 0.76005400 0.23413600 1 Br Br17 1 0.23994600 0.86178600 0.76586400 1 Br Br18 1 0.00068800 0.19217100 0.21576100 1 Br Br19 1 0.80782900 0.99931200 0.78423900 1 Br Br20 1 0.99931200 0.80782900 0.78423900 1 Br Br21 1 0.19217100 0.00068800 0.21576100 1 Br Br22 1 0.28584300 0.28584300 0.26355300 1 Br Br23 1 0.71415700 0.71415700 0.73644700 1 Br Br24 1 0.09262600 0.47102000 0.24998700 1 Br Br25 1 0.52898000 0.90737400 0.75001300 1 Br Br26 1 0.90737400 0.52898000 0.75001300 1 Br Br27 1 0.47102000 0.09262600 0.24998700 1 Br Br28 1 0.14050000 0.33300800 0.70054900 1 Br Br29 1 0.66699200 0.85950000 0.29945100 1 Br Br30 1 0.85950000 0.66699200 0.29945100 1 Br Br31 1 0.33300800 0.14050000 0.70054900 1 Br Br32 1 0.38068600 0.38068600 0.69787900 1 Br Br33 1 0.61931400 0.61931400 0.30212100 1 Br Br34 1 0.19630200 0.57283600 0.71543200 1 Br Br35 1 0.42716400 0.80369800 0.28456800 1 " 9821,mp-9821,False,0.0,-2.909703090312499,1998,"# generated using pymatgen data_RbSbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26807587 _cell_length_b 5.26807587 _cell_length_c 5.26807600 _cell_angle_alpha 96.62362835 _cell_angle_beta 96.62362835 _cell_angle_gamma 96.62362440 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSbF6 _chemical_formula_sum 'Rb1 Sb1 F6' _cell_volume 143.02622504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.29479000 0.21119600 0.91917300 1 F F3 1 0.91917300 0.29479000 0.21119600 1 F F4 1 0.78880400 0.08082700 0.70521000 1 F F5 1 0.08082700 0.70521000 0.78880400 1 F F6 1 0.70521000 0.78880400 0.08082700 1 F F7 1 0.21119600 0.91917300 0.29479000 1 " 29555,mp-29555,False,0.0,-1.0461299416666665,1998,"# generated using pymatgen data_MoBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.03231544 _cell_length_b 10.03231544 _cell_length_c 12.10007500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.86178003 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoBr2 _chemical_formula_sum 'Mo12 Br24' _cell_volume 1171.46983519 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.06930100 0.06930100 0.86150300 1 Mo Mo1 1 0.43069900 0.43069900 0.36150300 1 Mo Mo2 1 0.56930100 0.56930100 0.63849700 1 Mo Mo3 1 0.93069900 0.93069900 0.13849700 1 Mo Mo4 1 0.86144000 0.86144000 0.93082600 1 Mo Mo5 1 0.63856000 0.63856000 0.43082600 1 Mo Mo6 1 0.36144000 0.36144000 0.56917400 1 Mo Mo7 1 0.13856000 0.13856000 0.06917400 1 Mo Mo8 1 0.38247300 0.61752700 0.50000000 1 Mo Mo9 1 0.11752700 0.88247300 0.00000000 1 Mo Mo10 1 0.61752700 0.38247300 0.50000000 1 Mo Mo11 1 0.88247300 0.11752700 0.00000000 1 Br Br12 1 0.65523400 0.65523400 0.84483700 1 Br Br13 1 0.84476600 0.84476600 0.34483700 1 Br Br14 1 0.15523400 0.15523400 0.65516300 1 Br Br15 1 0.34476600 0.34476600 0.15516300 1 Br Br16 1 0.22152000 0.77848000 0.50000000 1 Br Br17 1 0.27848000 0.72152000 0.00000000 1 Br Br18 1 0.77848000 0.22152000 0.50000000 1 Br Br19 1 0.72152000 0.27848000 0.00000000 1 Br Br20 1 0.32184700 0.09060900 0.93077000 1 Br Br21 1 0.17815300 0.40939100 0.43077000 1 Br Br22 1 0.59060900 0.82184700 0.56923000 1 Br Br23 1 0.90939100 0.67815300 0.06923000 1 Br Br24 1 0.95373800 0.18473500 0.20613800 1 Br Br25 1 0.54626200 0.31526600 0.70613800 1 Br Br26 1 0.68473500 0.45373800 0.29386200 1 Br Br27 1 0.81526600 0.04626200 0.79386200 1 Br Br28 1 0.04626200 0.81526600 0.79386200 1 Br Br29 1 0.45373800 0.68473400 0.29386200 1 Br Br30 1 0.31526600 0.54626200 0.70613800 1 Br Br31 1 0.18473400 0.95373800 0.20613800 1 Br Br32 1 0.09060900 0.32184700 0.93077000 1 Br Br33 1 0.40939100 0.17815300 0.43077000 1 Br Br34 1 0.82184700 0.59060900 0.56923000 1 Br Br35 1 0.67815300 0.90939100 0.06923000 1 " 29558,mp-29558,False,0.008405470562498074,-1.6640525900000007,1998,"# generated using pymatgen data_Bi3ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.22250758 _cell_length_b 10.22250758 _cell_length_c 5.79233360 _cell_angle_alpha 73.94127598 _cell_angle_beta 73.94127598 _cell_angle_gamma 32.94971935 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3ClO4 _chemical_formula_sum 'Bi6 Cl2 O8' _cell_volume 315.22753017 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.94144100 0.34801800 0.56135800 1 Bi Bi1 1 0.34801800 0.94144100 0.06135800 1 Bi Bi2 1 0.05855900 0.65198200 0.43864200 1 Bi Bi3 1 0.65198200 0.05855900 0.93864200 1 Bi Bi4 1 0.70477500 0.29522500 0.25000000 1 Bi Bi5 1 0.29522500 0.70477500 0.75000000 1 Cl Cl6 1 0.50000000 0.00000000 0.50000000 1 Cl Cl7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.50000600 0.36741400 0.99293300 1 O O9 1 0.63258600 0.49999400 0.50706700 1 O O10 1 0.49999400 0.63258600 0.00706700 1 O O11 1 0.36741400 0.50000600 0.49293300 1 O O12 1 0.86887500 0.95130200 0.60245900 1 O O13 1 0.13112500 0.04869800 0.39754100 1 O O14 1 0.04869800 0.13112500 0.89754100 1 O O15 1 0.95130200 0.86887500 0.10245900 1 " 9819,mp-9819,False,0.0,-2.7569520659375,1998,"# generated using pymatgen data_RbAsF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15481440 _cell_length_b 5.15481440 _cell_length_c 5.15481392 _cell_angle_alpha 97.21006972 _cell_angle_beta 97.21006972 _cell_angle_gamma 97.21007350 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAsF6 _chemical_formula_sum 'Rb1 As1 F6' _cell_volume 133.42093778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 As As1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.26901200 0.21216000 0.92157300 1 F F3 1 0.92157300 0.26901200 0.21216000 1 F F4 1 0.78784000 0.07842700 0.73098800 1 F F5 1 0.07842700 0.73098800 0.78784000 1 F F6 1 0.73098800 0.78784000 0.07842700 1 F F7 1 0.21216000 0.92157300 0.26901200 1 " 9820,mp-9820,False,0.0,-2.770943628491379,1998,"# generated using pymatgen data_CsAsF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33309093 _cell_length_b 5.33309093 _cell_length_c 5.33309144 _cell_angle_alpha 96.40015949 _cell_angle_beta 96.40015949 _cell_angle_gamma 96.40015186 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAsF6 _chemical_formula_sum 'Cs1 As1 F6' _cell_volume 148.61469338 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 As As1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.26477900 0.19509400 0.92112500 1 F F3 1 0.92112500 0.26477900 0.19509400 1 F F4 1 0.80490600 0.07887500 0.73522100 1 F F5 1 0.07887500 0.73522100 0.80490600 1 F F6 1 0.73522100 0.80490600 0.07887500 1 F F7 1 0.19509400 0.92112500 0.26477900 1 " 29562,mp-29562,False,0.0,-1.3763321929629626,1998,"# generated using pymatgen data_Tl2MoCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11543452 _cell_length_b 7.11543452 _cell_length_c 7.11543452 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2MoCl6 _chemical_formula_sum 'Tl2 Mo1 Cl6' _cell_volume 254.73538782 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.25000000 0.25000000 0.25000000 1 Tl Tl1 1 0.75000000 0.75000000 0.75000000 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.23800300 0.76199700 0.23800300 1 Cl Cl4 1 0.23800300 0.76199700 0.76199700 1 Cl Cl5 1 0.76199700 0.23800300 0.23800300 1 Cl Cl6 1 0.76199700 0.76199700 0.23800300 1 Cl Cl7 1 0.23800300 0.23800300 0.76199700 1 Cl Cl8 1 0.76199700 0.23800300 0.76199700 1 " 29564,mp-29564,False,0.0,-0.31910986888888954,1998,"# generated using pymatgen data_Ba2Mg3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50174507 _cell_length_b 6.50174507 _cell_length_c 15.69538581 _cell_angle_alpha 85.40695851 _cell_angle_beta 85.40695851 _cell_angle_gamma 41.79319831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Mg3Si4 _chemical_formula_sum 'Ba4 Mg6 Si8' _cell_volume 440.54897968 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.84219300 0.84219300 0.59014100 1 Ba Ba1 1 0.15780700 0.15780700 0.40985900 1 Ba Ba2 1 0.94110500 0.94110500 0.86540000 1 Ba Ba3 1 0.05889500 0.05889500 0.13460000 1 Mg Mg4 1 0.66226200 0.66226200 0.79455600 1 Mg Mg5 1 0.33773800 0.33773800 0.20544400 1 Mg Mg6 1 0.10656900 0.10656900 0.65417100 1 Mg Mg7 1 0.89343100 0.89343100 0.34582900 1 Mg Mg8 1 0.21951500 0.21951500 0.93118000 1 Mg Mg9 1 0.78048500 0.78048500 0.06882000 1 Si Si10 1 0.28023900 0.28023900 0.75421200 1 Si Si11 1 0.56043700 0.56043700 0.55720500 1 Si Si12 1 0.59889700 0.59889700 0.97023300 1 Si Si13 1 0.40110300 0.40110300 0.02976700 1 Si Si14 1 0.52354900 0.52354900 0.29563900 1 Si Si15 1 0.47645100 0.47645100 0.70436100 1 Si Si16 1 0.43956300 0.43956300 0.44279500 1 Si Si17 1 0.71976100 0.71976100 0.24578800 1 " 29565,mp-29565,False,0.0,-0.8933568933333321,1998,"# generated using pymatgen data_PrSiPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89952500 _cell_length_b 7.91373000 _cell_length_c 10.91523949 _cell_angle_alpha 88.27344399 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrSiPd _chemical_formula_sum 'Pr8 Si8 Pd8' _cell_volume 509.37113462 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.63185000 0.32636900 0.37065100 1 Pr Pr1 1 0.13185000 0.17363100 0.62934900 1 Pr Pr2 1 0.36815000 0.67363100 0.62934900 1 Pr Pr3 1 0.86815000 0.82636900 0.37065100 1 Pr Pr4 1 0.13421200 0.46564700 0.14276400 1 Pr Pr5 1 0.63421200 0.03435300 0.85723600 1 Pr Pr6 1 0.86578800 0.53435300 0.85723600 1 Pr Pr7 1 0.36578800 0.96564700 0.14276400 1 Si Si8 1 0.63332500 0.03514800 0.57671000 1 Si Si9 1 0.13332500 0.46485200 0.42329000 1 Si Si10 1 0.36667500 0.96485200 0.42329000 1 Si Si11 1 0.86667500 0.53514800 0.57671000 1 Si Si12 1 0.85790900 0.12431100 0.14336500 1 Si Si13 1 0.35790900 0.37568900 0.85663500 1 Si Si14 1 0.14209100 0.87568900 0.85663500 1 Si Si15 1 0.64209100 0.62431100 0.14336500 1 Pd Pd16 1 0.90011500 0.83674300 0.05205700 1 Pd Pd17 1 0.40011500 0.66325700 0.94794300 1 Pd Pd18 1 0.09988500 0.16325700 0.94794300 1 Pd Pd19 1 0.59988500 0.33674300 0.05205700 1 Pd Pd20 1 0.89164100 0.82171400 0.66856400 1 Pd Pd21 1 0.39164100 0.67828600 0.33143600 1 Pd Pd22 1 0.10835900 0.17828600 0.33143600 1 Pd Pd23 1 0.60835900 0.32171400 0.66856400 1 " 29556,mp-29556,False,0.0,-1.3390551274074072,1998,"# generated using pymatgen data_Tl2WCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12152837 _cell_length_b 7.12152837 _cell_length_c 7.12152837 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2WCl6 _chemical_formula_sum 'Tl2 W1 Cl6' _cell_volume 255.39043487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.25000000 0.25000000 0.25000000 1 Tl Tl1 1 0.75000000 0.75000000 0.75000000 1 W W2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.23755900 0.76244100 0.23755900 1 Cl Cl4 1 0.23755900 0.76244100 0.76244100 1 Cl Cl5 1 0.76244100 0.23755900 0.23755900 1 Cl Cl6 1 0.76244100 0.76244100 0.23755900 1 Cl Cl7 1 0.23755900 0.23755900 0.76244100 1 Cl Cl8 1 0.76244100 0.23755900 0.76244100 1 " 765665,mp-765665,False,0.05620862900793089,-1.6330497550793648,1998,"# generated using pymatgen data_VP2H8(NO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42574900 _cell_length_b 8.42574900 _cell_length_c 5.81121800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VP2H8(NO4)2 _chemical_formula_sum 'V2 P4 H16 N4 O16' _cell_volume 412.55723026 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.50000000 0.50000000 0.09692600 1 V V1 1 0.00000000 0.00000000 0.09692600 1 P P2 1 0.87178700 0.62821300 0.11197400 1 P P3 1 0.37178700 0.87178700 0.11197400 1 P P4 1 0.62821300 0.12821300 0.11197400 1 P P5 1 0.12821300 0.37178700 0.11197400 1 H H6 1 0.09807200 0.59807200 0.69433000 1 H H7 1 0.24912300 0.60837600 0.50914900 1 H H8 1 0.23733400 0.73733400 0.73077200 1 H H9 1 0.10837600 0.74912300 0.50914900 1 H H10 1 0.60837600 0.75087700 0.50914900 1 H H11 1 0.73733400 0.76266600 0.73077200 1 H H12 1 0.74912300 0.89162400 0.50914900 1 H H13 1 0.59807200 0.90192800 0.69433000 1 H H14 1 0.40192800 0.09807200 0.69433000 1 H H15 1 0.25087700 0.10837600 0.50914900 1 H H16 1 0.26266600 0.23733400 0.73077200 1 H H17 1 0.39162400 0.24912300 0.50914900 1 H H18 1 0.89162400 0.25087700 0.50914900 1 H H19 1 0.76266600 0.26266600 0.73077200 1 H H20 1 0.75087700 0.39162400 0.50914900 1 H H21 1 0.90192800 0.40192800 0.69433000 1 N N22 1 0.17375700 0.67375700 0.61051300 1 N N23 1 0.67375700 0.82624300 0.61051300 1 N N24 1 0.32624300 0.17375700 0.61051300 1 N N25 1 0.82624300 0.32624300 0.61051300 1 O O26 1 0.50000000 0.50000000 0.37909500 1 O O27 1 0.00000000 0.50000000 0.00434500 1 O O28 1 0.71513300 0.57593600 0.99637800 1 O O29 1 0.87310600 0.62689400 0.36894700 1 O O30 1 0.42406400 0.71513300 0.99637800 1 O O31 1 0.92406400 0.78486700 0.99637800 1 O O32 1 0.37310600 0.87310600 0.36894700 1 O O33 1 0.21513300 0.92406400 0.99637800 1 O O34 1 0.00000000 0.00000000 0.37909500 1 O O35 1 0.50000000 0.00000000 0.00434500 1 O O36 1 0.78486700 0.07593600 0.99637800 1 O O37 1 0.62689400 0.12689400 0.36894700 1 O O38 1 0.07593600 0.21513300 0.99637800 1 O O39 1 0.57593600 0.28486700 0.99637800 1 O O40 1 0.12689400 0.37310600 0.36894700 1 O O41 1 0.28486700 0.42406400 0.99637800 1 " 568855,mp-568855,False,0.0,-0.7830156949299242,1998,"# generated using pymatgen data_K2Hg(PSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44604500 _cell_length_b 13.31263700 _cell_length_c 14.59300517 _cell_angle_alpha 69.57044265 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Hg(PSe3)2 _chemical_formula_sum 'K8 Hg4 P8 Se24' _cell_volume 1355.56818986 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55397100 0.40064700 0.21581700 1 K K1 1 0.96002900 0.09799500 0.62056800 1 K K2 1 0.94602900 0.40064700 0.71581700 1 K K3 1 0.03997100 0.90200500 0.37943200 1 K K4 1 0.05397100 0.59935300 0.28418300 1 K K5 1 0.44602900 0.59935300 0.78418300 1 K K6 1 0.46002900 0.90200500 0.87943200 1 K K7 1 0.53997100 0.09799500 0.12056800 1 Hg Hg8 1 0.60803400 0.74240400 0.52206400 1 Hg Hg9 1 0.89196600 0.74240400 0.02206400 1 Hg Hg10 1 0.39196600 0.25759600 0.47793600 1 Hg Hg11 1 0.10803400 0.25759600 0.97793600 1 P P12 1 0.03748400 0.96078400 0.08247600 1 P P13 1 0.61208500 0.51846800 0.44054300 1 P P14 1 0.11208500 0.48153200 0.05945700 1 P P15 1 0.38791500 0.48153200 0.55945700 1 P P16 1 0.96251600 0.03921600 0.91752400 1 P P17 1 0.46251600 0.96078400 0.58247600 1 P P18 1 0.53748400 0.03921600 0.41752400 1 P P19 1 0.88791500 0.51846800 0.94054300 1 Se Se20 1 0.16864000 0.40222100 0.50199200 1 Se Se21 1 0.01104700 0.38305900 0.20141900 1 Se Se22 1 0.99071600 0.90995400 0.85451200 1 Se Se23 1 0.00928400 0.09004600 0.14548800 1 Se Se24 1 0.72022900 0.36003200 0.44554600 1 Se Se25 1 0.19806400 0.88827200 0.60208300 1 Se Se26 1 0.83136000 0.59777900 0.49800800 1 Se Se27 1 0.81545800 0.84285200 0.14785300 1 Se Se28 1 0.80193600 0.11172800 0.39791700 1 Se Se29 1 0.98895300 0.61694100 0.79858100 1 Se Se30 1 0.33136000 0.40222100 0.00199200 1 Se Se31 1 0.30193600 0.88827200 0.10208300 1 Se Se32 1 0.68454200 0.84285200 0.64785300 1 Se Se33 1 0.31545800 0.15714800 0.35214700 1 Se Se34 1 0.66864000 0.59777900 0.99800800 1 Se Se35 1 0.51104700 0.61694100 0.29858100 1 Se Se36 1 0.49071600 0.09004600 0.64548800 1 Se Se37 1 0.48895300 0.38305900 0.70141900 1 Se Se38 1 0.18454200 0.15714800 0.85214700 1 Se Se39 1 0.50928400 0.90995400 0.35451200 1 Se Se40 1 0.22022900 0.63996800 0.05445400 1 Se Se41 1 0.27977100 0.63996800 0.55445400 1 Se Se42 1 0.69806500 0.11172800 0.89791700 1 Se Se43 1 0.77977100 0.36003200 0.94554600 1 " 1103294,mp-1103294,False,0.5795225677083335,-0.36570879166666614,1998,"# generated using pymatgen data_SnCNCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42552900 _cell_length_b 7.19000236 _cell_length_c 7.31201877 _cell_angle_alpha 90.04649613 _cell_angle_beta 90.65892213 _cell_angle_gamma 92.45875069 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnCNCl3 _chemical_formula_sum 'Sn2 C2 N2 Cl6' _cell_volume 337.47850569 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.59423300 0.49352800 0.99464900 1 Sn Sn1 1 0.48096700 0.98432600 0.49471000 1 C C2 1 0.06225800 0.95801300 0.05756500 1 C C3 1 0.95593700 0.38400400 0.51083700 1 N N4 1 0.89731900 0.01770500 0.02628200 1 N N5 1 0.95895400 0.54682200 0.50808200 1 Cl Cl6 1 0.45670800 0.24943000 0.20665700 1 Cl Cl7 1 0.95449400 0.15829300 0.51386800 1 Cl Cl8 1 0.95854800 0.49079800 0.98681600 1 Cl Cl9 1 0.49072300 0.72644200 0.24075600 1 Cl Cl10 1 0.45082300 0.29391700 0.73704500 1 Cl Cl11 1 0.49803700 0.77372100 0.78373400 1 " 1190061,mp-1190061,False,0.0,-0.46061174625000234,1998,"# generated using pymatgen data_Eu5Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.30015500 _cell_length_b 9.30015500 _cell_length_c 9.30015500 _cell_angle_alpha 130.41645539 _cell_angle_beta 130.41645539 _cell_angle_gamma 72.74186444 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu5Si3 _chemical_formula_sum 'Eu10 Si6' _cell_volume 455.53967368 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.53288700 0.03288700 0.85547700 1 Eu Eu1 1 0.17741100 0.67741100 0.14452300 1 Eu Eu2 1 0.03288700 0.17741100 0.50000000 1 Eu Eu3 1 0.67741100 0.53288700 0.50000000 1 Eu Eu4 1 0.46711300 0.96711300 0.14452300 1 Eu Eu5 1 0.82258900 0.32258900 0.85547700 1 Eu Eu6 1 0.96711300 0.82258900 0.50000000 1 Eu Eu7 1 0.32258900 0.46711300 0.50000000 1 Eu Eu8 1 0.50000000 0.50000000 0.00000000 1 Eu Eu9 1 0.00000000 0.00000000 0.00000000 1 Si Si10 1 0.88955700 0.38955700 0.27911400 1 Si Si11 1 0.11044300 0.61044300 0.72088600 1 Si Si12 1 0.38955700 0.11044300 0.50000000 1 Si Si13 1 0.61044300 0.88955700 0.50000000 1 Si Si14 1 0.25000000 0.25000000 0.00000000 1 Si Si15 1 0.75000000 0.75000000 0.00000000 1 " 561641,mp-561641,False,0.0,-0.9319540887068961,1998,"# generated using pymatgen data_Cs2Sn(AuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.84152908 _cell_length_b 13.21945398 _cell_length_c 8.06981900 _cell_angle_alpha 84.72777093 _cell_angle_beta 62.49105598 _cell_angle_gamma 32.78117309 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Sn(AuS2)2 _chemical_formula_sum 'Cs4 Sn2 Au4 S8' _cell_volume 598.15699115 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.18007100 0.18007100 0.81992900 1 Cs Cs1 1 0.06992900 0.06992900 0.43007100 1 Cs Cs2 1 0.81992900 0.81992900 0.18007100 1 Cs Cs3 1 0.43007100 0.43007100 0.06992900 1 Sn Sn4 1 0.25000000 0.25000000 0.25000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 Au Au6 1 0.43867400 0.43867400 0.56132600 1 Au Au7 1 0.68867400 0.68867400 0.81132600 1 Au Au8 1 0.81132600 0.81132600 0.68867400 1 Au Au9 1 0.56132600 0.56132600 0.43867400 1 S S10 1 0.05347600 0.83117200 0.75134700 1 S S11 1 0.88599600 0.49865300 0.41882800 1 S S12 1 0.75134700 0.36400400 0.05347600 1 S S13 1 0.49865300 0.88599600 0.19652400 1 S S14 1 0.41882800 0.19652400 0.88599600 1 S S15 1 0.19652400 0.41882800 0.49865300 1 S S16 1 0.36400400 0.75134700 0.83117200 1 S S17 1 0.83117200 0.05347600 0.36400400 1 " 1103085,mp-1103085,False,0.07911596858333159,-0.34543372749999907,1998,"# generated using pymatgen data_CrSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61893000 _cell_length_b 5.76235400 _cell_length_c 6.90323900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSiNi _chemical_formula_sum 'Cr4 Si4 Ni4' _cell_volume 143.95707942 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.25000000 0.02909400 0.31897700 1 Cr Cr1 1 0.25000000 0.52909400 0.18102300 1 Cr Cr2 1 0.75000000 0.97090600 0.68102300 1 Cr Cr3 1 0.75000000 0.47090600 0.81897700 1 Si Si4 1 0.25000000 0.25581100 0.62541700 1 Si Si5 1 0.25000000 0.75581100 0.87458300 1 Si Si6 1 0.75000000 0.74418900 0.37458300 1 Si Si7 1 0.75000000 0.24418900 0.12541700 1 Ni Ni8 1 0.25000000 0.14702700 0.94130200 1 Ni Ni9 1 0.25000000 0.64702700 0.55869800 1 Ni Ni10 1 0.75000000 0.85297300 0.05869800 1 Ni Ni11 1 0.75000000 0.35297300 0.44130200 1 " 7093,mp-7093,False,0.16163791722222598,-0.413033926111111,1998,"# generated using pymatgen data_HoAgGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34307123 _cell_length_b 7.34307123 _cell_length_c 4.11358800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999303 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoAgGe _chemical_formula_sum 'Ho3 Ag3 Ge3' _cell_volume 192.09096405 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.60329100 0.00000000 1 Ho Ho1 1 0.39670900 0.39670900 0.00000000 1 Ho Ho2 1 0.60329100 0.00000000 0.00000000 1 Ag Ag3 1 0.66666700 0.33333300 0.50000000 1 Ag Ag4 1 0.00000000 0.00000000 0.00000000 1 Ag Ag5 1 0.33333300 0.66666700 0.50000000 1 Ge Ge6 1 0.73221600 0.73221600 0.50000000 1 Ge Ge7 1 0.26778400 0.00000000 0.50000000 1 Ge Ge8 1 0.00000000 0.26778400 0.50000000 1 " 12684,mp-12684,False,0.0,-0.41150694124999987,1998,"# generated using pymatgen data_LaAl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12466442 _cell_length_b 6.12466442 _cell_length_c 5.77126700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 101.34015400 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAl _chemical_formula_sum 'La4 Al4' _cell_volume 212.26247099 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.84188600 0.48597900 0.25000000 1 La La1 1 0.15811400 0.51402100 0.75000000 1 La La2 1 0.48597900 0.84188600 0.25000000 1 La La3 1 0.51402100 0.15811400 0.75000000 1 Al Al4 1 0.30352900 0.30352900 0.25000000 1 Al Al5 1 0.69647100 0.69647100 0.75000000 1 Al Al6 1 0.00000000 0.00000000 0.50000000 1 Al Al7 1 0.00000000 0.00000000 0.00000000 1 " 12682,mp-12682,False,0.12454071446120629,-0.5143347636206901,1998,"# generated using pymatgen data_NaMnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29619251 _cell_length_b 4.29619251 _cell_length_c 7.91247200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000785 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMnTe2 _chemical_formula_sum 'Na1 Mn1 Te2' _cell_volume 126.47661995 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.03215500 1 Mn Mn1 1 0.33333300 0.66666700 0.60347000 1 Te Te2 1 0.33333300 0.66666700 0.28346600 1 Te Te3 1 0.66666700 0.33333300 0.74690900 1 " 12681,mp-12681,False,0.1498446735668102,-0.5194785703160925,1998,"# generated using pymatgen data_LiMnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24067600 _cell_length_b 4.24067587 _cell_length_c 7.21349300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000098 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnTe2 _chemical_formula_sum 'Li1 Mn1 Te2' _cell_volume 112.34310266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.79697100 1 Mn Mn1 1 0.00000000 0.00000000 0.34877000 1 Te Te2 1 0.00000000 0.00000000 0.99730200 1 Te Te3 1 0.33333300 0.66666700 0.50965700 1 " 1103034,mp-1103034,False,0.0,-0.8193906083333324,1998,"# generated using pymatgen data_ScCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97564200 _cell_length_b 6.39241500 _cell_length_c 6.86707800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScCoSi _chemical_formula_sum 'Sc4 Co4 Si4' _cell_volume 174.51960135 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.25000000 0.99586700 0.30480100 1 Sc Sc1 1 0.25000000 0.49586700 0.19519900 1 Sc Sc2 1 0.75000000 0.00413300 0.69519900 1 Sc Sc3 1 0.75000000 0.50413300 0.80480100 1 Co Co4 1 0.25000000 0.15275200 0.93965000 1 Co Co5 1 0.25000000 0.65275200 0.56035000 1 Co Co6 1 0.75000000 0.84724800 0.06035000 1 Co Co7 1 0.75000000 0.34724800 0.43965000 1 Si Si8 1 0.25000000 0.29279700 0.60975800 1 Si Si9 1 0.25000000 0.79279700 0.89024200 1 Si Si10 1 0.75000000 0.70720300 0.39024200 1 Si Si11 1 0.75000000 0.20720300 0.10975800 1 " 7061,mp-7061,False,0.0,-1.9630196412500007,1998,"# generated using pymatgen data_NdZnAsO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06612100 _cell_length_b 4.06612100 _cell_length_c 9.10985700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdZnAsO _chemical_formula_sum 'Nd2 Zn2 As2 O2' _cell_volume 150.61636301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.87048900 1 Nd Nd1 1 0.50000000 0.00000000 0.12951100 1 Zn Zn2 1 0.00000000 0.00000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.50000000 0.00000000 0.67522900 1 As As5 1 0.00000000 0.50000000 0.32477100 1 O O6 1 0.50000000 0.50000000 0.00000000 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " 7060,mp-7060,False,0.0,-2.0666796495833335,1998,"# generated using pymatgen data_LaZnPO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04560200 _cell_length_b 4.04560200 _cell_length_c 8.95877500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaZnPO _chemical_formula_sum 'La2 Zn2 P2 O2' _cell_volume 146.62733461 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.86123100 1 La La1 1 0.50000000 0.00000000 0.13876900 1 Zn Zn2 1 0.00000000 0.00000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 P P4 1 0.50000000 0.00000000 0.66392600 1 P P5 1 0.00000000 0.50000000 0.33607400 1 O O6 1 0.50000000 0.50000000 0.00000000 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " 561513,mp-561513,False,0.01894414508928577,0.01894414508928577,1998,"# generated using pymatgen data_S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05936900 _cell_length_b 10.34384173 _cell_length_c 15.54443531 _cell_angle_alpha 95.13797164 _cell_angle_beta 97.95035588 _cell_angle_gamma 100.77510675 _symmetry_Int_Tables_number 1 _chemical_formula_structural S _chemical_formula_sum S28 _cell_volume 941.21061204 _cell_formula_units_Z 28 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.08795900 0.43642100 0.72352800 1 S S1 1 0.58303300 0.04948500 0.67541800 1 S S2 1 0.30563800 0.62733500 0.91685100 1 S S3 1 0.71490700 0.32320300 0.46884400 1 S S4 1 0.01642400 0.70073100 0.93123900 1 S S5 1 0.20235500 0.43595800 0.85490700 1 S S6 1 0.91204100 0.56357900 0.27647200 1 S S7 1 0.98357600 0.29926900 0.06876100 1 S S8 1 0.12407200 0.80684200 0.59569300 1 S S9 1 0.88234100 0.98804300 0.11195300 1 S S10 1 0.87592800 0.19315800 0.40430700 1 S S11 1 0.47705600 0.83595300 0.21810900 1 S S12 1 0.69436200 0.37266500 0.08314900 1 S S13 1 0.97445500 0.82067800 0.83324500 1 S S14 1 0.65937000 0.57379400 0.35203600 1 S S15 1 0.52294400 0.16404700 0.78189100 1 S S16 1 0.02554500 0.17932200 0.16675500 1 S S17 1 0.28509300 0.67679700 0.53115600 1 S S18 1 0.53648300 0.94731100 0.11693800 1 S S19 1 0.49760100 0.61343600 0.62711900 1 S S20 1 0.71027200 0.00442300 0.41625300 1 S S21 1 0.11765900 0.01195700 0.88804700 1 S S22 1 0.28972800 0.99557700 0.58374700 1 S S23 1 0.34063000 0.42620600 0.64796400 1 S S24 1 0.41696700 0.95051500 0.32458200 1 S S25 1 0.79764500 0.56404200 0.14509300 1 S S26 1 0.46351700 0.05268900 0.88306200 1 S S27 1 0.50239900 0.38656400 0.37288100 1 " 561495,mp-561495,False,0.0,-2.3812586254802954,1998,"# generated using pymatgen data_Cs4CuSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61807900 _cell_length_b 7.56841219 _cell_length_c 7.62131101 _cell_angle_alpha 106.36794633 _cell_angle_beta 110.50434724 _cell_angle_gamma 109.29937307 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4CuSi2O7 _chemical_formula_sum 'Cs4 Cu1 Si2 O7' _cell_volume 301.40696212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.28782400 0.76443000 0.22611300 1 Cs Cs1 1 0.71217600 0.23557000 0.77388700 1 Cs Cs2 1 0.60524400 0.37012900 0.27523000 1 Cs Cs3 1 0.39475600 0.62987100 0.72477000 1 Cu Cu4 1 0.00000000 0.00000000 0.50000000 1 Si Si5 1 0.99114900 0.86458300 0.77847100 1 Si Si6 1 0.00885100 0.13541700 0.22152900 1 O O7 1 0.77037700 0.99136800 0.23773900 1 O O8 1 0.96323700 0.64036000 0.76616800 1 O O9 1 0.22962300 0.00863200 0.76226100 1 O O10 1 0.23738900 0.15329600 0.42361000 1 O O11 1 0.76261100 0.84670400 0.57639000 1 O O12 1 0.03676300 0.35964000 0.23383200 1 O O13 1 0.00000000 0.00000000 0.00000000 1 " 608081,mp-608081,False,0.07623411820312453,-0.12570303906249958,1998,"# generated using pymatgen data_Rb3Pb4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98171700 _cell_length_b 7.17215400 _cell_length_c 15.67187800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Pb4Au _chemical_formula_sum 'Rb6 Pb8 Au2' _cell_volume 784.75282767 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.99381100 0.50000000 0.50000000 1 Rb Rb1 1 0.60413900 0.50000000 0.69406300 1 Rb Rb2 1 0.00618900 0.00000000 0.00000000 1 Rb Rb3 1 0.39586100 0.00000000 0.80593700 1 Rb Rb4 1 0.39586100 0.00000000 0.19406300 1 Rb Rb5 1 0.60413900 0.50000000 0.30593700 1 Pb Pb6 1 0.55127900 0.72961900 0.00000000 1 Pb Pb7 1 0.14012300 0.00000000 0.60434500 1 Pb Pb8 1 0.44872100 0.77038100 0.50000000 1 Pb Pb9 1 0.55127900 0.27038100 0.00000000 1 Pb Pb10 1 0.85987700 0.50000000 0.89565500 1 Pb Pb11 1 0.85987700 0.50000000 0.10434500 1 Pb Pb12 1 0.44872100 0.22961900 0.50000000 1 Pb Pb13 1 0.14012300 0.00000000 0.39565500 1 Au Au14 1 0.79275200 0.00000000 0.50000000 1 Au Au15 1 0.20724800 0.50000000 0.00000000 1 " 555409,mp-555409,False,0.015531866150792162,-1.7275344903571441,1998,"# generated using pymatgen data_Ce3Si2S8I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95993051 _cell_length_b 8.95993051 _cell_length_c 10.91205918 _cell_angle_alpha 82.90136589 _cell_angle_beta 82.90136589 _cell_angle_gamma 52.24570015 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Si2S8I _chemical_formula_sum 'Ce6 Si4 S16 I2' _cell_volume 686.03088964 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.07688400 0.32102600 0.81902000 1 Ce Ce1 1 0.40464700 0.59535300 0.75000000 1 Ce Ce2 1 0.92311600 0.67897400 0.18098000 1 Ce Ce3 1 0.67897400 0.92311600 0.68098000 1 Ce Ce4 1 0.59535300 0.40464700 0.25000000 1 Ce Ce5 1 0.32102600 0.07688400 0.31902000 1 Si Si6 1 0.62302800 0.69667500 0.97018900 1 Si Si7 1 0.69667500 0.62302800 0.47018900 1 Si Si8 1 0.30332500 0.37697200 0.52981100 1 Si Si9 1 0.37697200 0.30332500 0.02981100 1 S S10 1 0.59978200 0.11101200 0.14809100 1 S S11 1 0.25021200 0.44981500 0.33891600 1 S S12 1 0.74978800 0.55018500 0.66108400 1 S S13 1 0.71287300 0.85039000 0.41412000 1 S S14 1 0.27739900 0.58522900 0.04343500 1 S S15 1 0.28712700 0.14961000 0.58588000 1 S S16 1 0.44981500 0.25021200 0.83891600 1 S S17 1 0.58522900 0.27739900 0.54343500 1 S S18 1 0.85039000 0.71287300 0.91412000 1 S S19 1 0.88898800 0.40021800 0.35190900 1 S S20 1 0.40021800 0.88898800 0.85190900 1 S S21 1 0.55018500 0.74978800 0.16108400 1 S S22 1 0.72260100 0.41477100 0.95656500 1 S S23 1 0.11101200 0.59978200 0.64809100 1 S S24 1 0.41477100 0.72260100 0.45656500 1 S S25 1 0.14961000 0.28712700 0.08588000 1 I I26 1 0.98631800 0.01368200 0.75000000 1 I I27 1 0.01368200 0.98631800 0.25000000 1 " 1204074,mp-1204074,False,0.0,-0.8399428478089082,1998,"# generated using pymatgen data_NaAuS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.06986489 _cell_length_b 13.06986489 _cell_length_c 7.19171000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.59937567 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAuS _chemical_formula_sum 'Na16 Au16 S16' _cell_volume 1149.95173629 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.74911800 0.74911800 0.00000000 1 Na Na1 1 0.75088200 0.75088200 0.50000000 1 Na Na2 1 0.24911800 0.24911800 0.50000000 1 Na Na3 1 0.25088200 0.25088200 0.00000000 1 Na Na4 1 0.61265200 0.38734800 0.00000000 1 Na Na5 1 0.11265200 0.88734800 0.50000000 1 Na Na6 1 0.88734800 0.11265200 0.50000000 1 Na Na7 1 0.38734800 0.61265200 0.00000000 1 Na Na8 1 0.37383500 0.00558500 0.65910500 1 Na Na9 1 0.49441500 0.12616500 0.15910500 1 Na Na10 1 0.50558500 0.87383500 0.15910500 1 Na Na11 1 0.62616500 0.99441500 0.65910500 1 Na Na12 1 0.12616500 0.49441500 0.84089500 1 Na Na13 1 0.00558500 0.37383500 0.34089500 1 Na Na14 1 0.99441500 0.62616500 0.34089500 1 Na Na15 1 0.87383500 0.50558500 0.84089500 1 Au Au16 1 0.49668800 0.74421600 0.52953200 1 Au Au17 1 0.75578400 0.00331200 0.02953200 1 Au Au18 1 0.24421600 0.99668800 0.02953200 1 Au Au19 1 0.50331200 0.25578400 0.52953200 1 Au Au20 1 0.00331200 0.75578400 0.97046800 1 Au Au21 1 0.74421600 0.49668800 0.47046800 1 Au Au22 1 0.25578400 0.50331200 0.47046800 1 Au Au23 1 0.99668800 0.24421600 0.97046800 1 Au Au24 1 0.50000000 0.50000000 0.28088500 1 Au Au25 1 0.00000000 0.00000000 0.78088500 1 Au Au26 1 0.00000000 0.00000000 0.21911500 1 Au Au27 1 0.50000000 0.50000000 0.71911500 1 Au Au28 1 0.25000000 0.75000000 0.75000000 1 Au Au29 1 0.75000000 0.25000000 0.25000000 1 Au Au30 1 0.25000000 0.75000000 0.25000000 1 Au Au31 1 0.75000000 0.25000000 0.75000000 1 S S32 1 0.56637400 0.69128000 0.26091000 1 S S33 1 0.80872000 0.93362600 0.76091000 1 S S34 1 0.19128000 0.06637400 0.76091000 1 S S35 1 0.43362600 0.30872000 0.26091000 1 S S36 1 0.93362600 0.80872000 0.23909000 1 S S37 1 0.69128000 0.56637400 0.73909000 1 S S38 1 0.30872000 0.43362600 0.73909000 1 S S39 1 0.06637400 0.19128000 0.23909000 1 S S40 1 0.43953900 0.81848700 0.78720100 1 S S41 1 0.68151300 0.06046100 0.28720100 1 S S42 1 0.31848700 0.93953900 0.28720100 1 S S43 1 0.56046100 0.18151300 0.78720100 1 S S44 1 0.06046100 0.68151300 0.71279900 1 S S45 1 0.81848700 0.43953900 0.21279900 1 S S46 1 0.18151300 0.56046100 0.21279900 1 S S47 1 0.93953900 0.31848700 0.71279900 1 " 1196927,mp-1196927,False,0.0004615148550710657,-2.78193205326087,1998,"# generated using pymatgen data_Ba4Sm3Cl16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.37634034 _cell_length_b 11.37634034 _cell_length_c 11.37634060 _cell_angle_alpha 72.21302675 _cell_angle_beta 72.21302675 _cell_angle_gamma 72.21302444 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Sm3Cl16 _chemical_formula_sum 'Ba8 Sm6 Cl32' _cell_volume 1297.88223555 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.26607700 0.26607700 0.26607700 1 Ba Ba1 1 0.73392300 0.73392300 0.73392300 1 Ba Ba2 1 0.87086200 0.07601500 0.32255100 1 Ba Ba3 1 0.07601500 0.32255100 0.87086200 1 Ba Ba4 1 0.32255100 0.87086200 0.07601500 1 Ba Ba5 1 0.12913800 0.92398500 0.67744900 1 Ba Ba6 1 0.92398500 0.67744900 0.12913800 1 Ba Ba7 1 0.67744900 0.12913800 0.92398500 1 Sm Sm8 1 0.15568900 0.61920700 0.46251000 1 Sm Sm9 1 0.61920700 0.46251000 0.15568900 1 Sm Sm10 1 0.46251000 0.15568900 0.61920700 1 Sm Sm11 1 0.84431100 0.38079300 0.53749000 1 Sm Sm12 1 0.38079300 0.53749000 0.84431100 1 Sm Sm13 1 0.53749000 0.84431100 0.38079300 1 Cl Cl14 1 0.06644200 0.80235600 0.24895200 1 Cl Cl15 1 0.80235600 0.24895200 0.06644200 1 Cl Cl16 1 0.24895200 0.06644200 0.80235600 1 Cl Cl17 1 0.93355800 0.19764400 0.75104800 1 Cl Cl18 1 0.19764400 0.75104800 0.93355800 1 Cl Cl19 1 0.75104800 0.93355800 0.19764400 1 Cl Cl20 1 0.12817600 0.12817600 0.12817600 1 Cl Cl21 1 0.87182400 0.87182400 0.87182400 1 Cl Cl22 1 0.97141500 0.83419600 0.54769900 1 Cl Cl23 1 0.83419600 0.54769900 0.97141500 1 Cl Cl24 1 0.54769900 0.97141500 0.83419600 1 Cl Cl25 1 0.02858500 0.16580400 0.45230100 1 Cl Cl26 1 0.16580400 0.45230100 0.02858500 1 Cl Cl27 1 0.45230100 0.02858500 0.16580400 1 Cl Cl28 1 0.29328600 0.81177500 0.39749300 1 Cl Cl29 1 0.81177500 0.39749300 0.29328600 1 Cl Cl30 1 0.39749300 0.29328600 0.81177500 1 Cl Cl31 1 0.70671400 0.18822500 0.60250700 1 Cl Cl32 1 0.18822500 0.60250700 0.70671400 1 Cl Cl33 1 0.60250700 0.70671400 0.18822500 1 Cl Cl34 1 0.04869400 0.48646000 0.35377200 1 Cl Cl35 1 0.48646000 0.35377200 0.04869400 1 Cl Cl36 1 0.35377200 0.04869400 0.48646000 1 Cl Cl37 1 0.95130600 0.51354000 0.64622800 1 Cl Cl38 1 0.51354000 0.64622800 0.95130600 1 Cl Cl39 1 0.64622800 0.95130600 0.51354000 1 Cl Cl40 1 0.34965800 0.55530200 0.25529000 1 Cl Cl41 1 0.55530200 0.25529000 0.34965800 1 Cl Cl42 1 0.25529000 0.34965800 0.55530200 1 Cl Cl43 1 0.65034200 0.44469800 0.74471000 1 Cl Cl44 1 0.44469800 0.74471000 0.65034200 1 Cl Cl45 1 0.74471000 0.65034200 0.44469800 1 " 561434,mp-561434,False,0.0,-0.7941468349999998,1998,"# generated using pymatgen data_Rb2Sn2Hg3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74129600 _cell_length_b 10.33559500 _cell_length_c 13.81850815 _cell_angle_alpha 82.33354289 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Sn2Hg3S8 _chemical_formula_sum 'Rb4 Sn4 Hg6 S16' _cell_volume 954.20267806 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.84026400 0.27797700 0.30810700 1 Rb Rb1 1 0.34026400 0.72202300 0.19189300 1 Rb Rb2 1 0.65973600 0.27797700 0.80810700 1 Rb Rb3 1 0.15973600 0.72202300 0.69189300 1 Sn Sn4 1 0.68308400 0.78510300 0.92445000 1 Sn Sn5 1 0.31691600 0.21489700 0.07555000 1 Sn Sn6 1 0.18308400 0.21489700 0.57555000 1 Sn Sn7 1 0.81691600 0.78510300 0.42445000 1 Hg Hg8 1 0.29607200 0.00209000 0.37966000 1 Hg Hg9 1 0.20392800 0.00209000 0.87966000 1 Hg Hg10 1 0.70392800 0.99791000 0.62034000 1 Hg Hg11 1 0.50000000 0.50000000 0.50000000 1 Hg Hg12 1 0.79607200 0.99791000 0.12034000 1 Hg Hg13 1 0.00000000 0.50000000 0.00000000 1 S S14 1 0.32324100 0.77535700 0.92524700 1 S S15 1 0.20504800 0.41877100 0.13425200 1 S S16 1 0.19593600 0.23379300 0.90859200 1 S S17 1 0.17675900 0.77535700 0.42524700 1 S S18 1 0.79495200 0.58122900 0.86574800 1 S S19 1 0.82324100 0.22464300 0.57475300 1 S S20 1 0.70504800 0.58122900 0.36574800 1 S S21 1 0.80406400 0.76620700 0.09140800 1 S S22 1 0.31893900 0.03159200 0.67735600 1 S S23 1 0.29495200 0.41877100 0.63425200 1 S S24 1 0.30406400 0.23379300 0.40859200 1 S S25 1 0.68106100 0.96840800 0.32264400 1 S S26 1 0.67675900 0.22464300 0.07475300 1 S S27 1 0.69593600 0.76620700 0.59140800 1 S S28 1 0.18106100 0.03159200 0.17735600 1 S S29 1 0.81893900 0.96840800 0.82264400 1 " 6989,mp-6989,False,0.0,-2.31807994146875,1998,"# generated using pymatgen data_BaSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77056900 _cell_length_b 4.76147800 _cell_length_c 7.06238906 _cell_angle_alpha 72.08345991 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSeO3 _chemical_formula_sum 'Ba2 Se2 O6' _cell_volume 184.63899372 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.65407100 0.70527300 1 Ba Ba1 1 0.75000000 0.34592900 0.29472700 1 Se Se2 1 0.75000000 0.06474100 0.83643800 1 Se Se3 1 0.25000000 0.93525900 0.16356200 1 O O4 1 0.01745900 0.82710300 0.32451000 1 O O5 1 0.51745900 0.17289700 0.67549000 1 O O6 1 0.98254100 0.17289700 0.67549000 1 O O7 1 0.48254100 0.82710300 0.32451000 1 O O8 1 0.25000000 0.31371000 0.11385200 1 O O9 1 0.75000000 0.68629000 0.88614800 1 " 1198842,mp-1198842,False,0.0,-0.894203684898228,1998,"# generated using pymatgen data_CsCuPS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.22073300 _cell_length_b 9.71695300 _cell_length_c 10.70153589 _cell_angle_alpha 74.00846057 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCuPS3 _chemical_formula_sum 'Cs8 Cu8 P8 S24' _cell_volume 1321.57486377 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.68411600 0.88852700 0.11782900 1 Cs Cs1 1 0.18411600 0.11147300 0.38217100 1 Cs Cs2 1 0.31588400 0.11147300 0.88217100 1 Cs Cs3 1 0.81588400 0.88852700 0.61782900 1 Cs Cs4 1 0.65068400 0.36304300 0.67288500 1 Cs Cs5 1 0.15068400 0.63695700 0.82711500 1 Cs Cs6 1 0.34931600 0.63695700 0.32711500 1 Cs Cs7 1 0.84931600 0.36304300 0.17288500 1 Cu Cu8 1 0.90240100 0.48107000 0.54422100 1 Cu Cu9 1 0.40240100 0.51893000 0.95577900 1 Cu Cu10 1 0.09759900 0.51893000 0.45577900 1 Cu Cu11 1 0.59759900 0.48107000 0.04422100 1 Cu Cu12 1 0.95554600 0.95241900 0.90376000 1 Cu Cu13 1 0.45554600 0.04758100 0.59624000 1 Cu Cu14 1 0.04445400 0.04758100 0.09624000 1 Cu Cu15 1 0.54445400 0.95241900 0.40376000 1 P P16 1 0.03640100 0.21914000 0.66704000 1 P P17 1 0.53640100 0.78086000 0.83296000 1 P P18 1 0.96359900 0.78086000 0.33296000 1 P P19 1 0.46359900 0.21914000 0.16704000 1 P P20 1 0.04147000 0.71668100 0.16640400 1 P P21 1 0.54147000 0.28331900 0.33359600 1 P P22 1 0.95853000 0.28331900 0.83359600 1 P P23 1 0.45853000 0.71668100 0.66640400 1 S S24 1 0.07194800 0.00803600 0.74133700 1 S S25 1 0.57194800 0.99196400 0.75866300 1 S S26 1 0.92805200 0.99196400 0.25866300 1 S S27 1 0.42805200 0.00803600 0.24133700 1 S S28 1 0.93580800 0.72391200 0.02457800 1 S S29 1 0.43580800 0.27608800 0.47542200 1 S S30 1 0.06419200 0.27608800 0.97542200 1 S S31 1 0.56419200 0.72391200 0.52457800 1 S S32 1 0.84618900 0.13495600 0.89104200 1 S S33 1 0.34618900 0.86504400 0.60895800 1 S S34 1 0.15381100 0.86504400 0.10895800 1 S S35 1 0.65381100 0.13495600 0.39104200 1 S S36 1 0.93024700 0.25817700 0.52302700 1 S S37 1 0.43024700 0.74182300 0.97697300 1 S S38 1 0.06975300 0.74182300 0.47697300 1 S S39 1 0.56975300 0.25817700 0.02302700 1 S S40 1 0.90732800 0.48652800 0.75482600 1 S S41 1 0.40732800 0.51347200 0.74517400 1 S S42 1 0.09267200 0.51347200 0.24517400 1 S S43 1 0.59267200 0.48652800 0.25482600 1 S S44 1 0.16455500 0.33962200 0.61631800 1 S S45 1 0.66455500 0.66037800 0.88368200 1 S S46 1 0.83544500 0.66037800 0.38368200 1 S S47 1 0.33544500 0.33962200 0.11631800 1 " 1189131,mp-1189131,False,0.004700003593749891,-0.4610257756250009,1998,"# generated using pymatgen data_Ho5Ni2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65119250 _cell_length_b 8.65119250 _cell_length_c 8.65119250 _cell_angle_alpha 127.44625893 _cell_angle_beta 127.44625893 _cell_angle_gamma 77.52379975 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho5Ni2Bi _chemical_formula_sum 'Ho10 Ni4 Bi2' _cell_volume 395.80656699 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 Ho Ho1 1 0.50000000 0.50000000 0.00000000 1 Ho Ho2 1 0.01994400 0.51994400 0.80984400 1 Ho Ho3 1 0.71010000 0.21010000 0.19015600 1 Ho Ho4 1 0.51994400 0.71010000 0.50000000 1 Ho Ho5 1 0.21010000 0.01994400 0.50000000 1 Ho Ho6 1 0.98005600 0.48005600 0.19015600 1 Ho Ho7 1 0.28990000 0.78990000 0.80984400 1 Ho Ho8 1 0.48005600 0.28990000 0.50000000 1 Ho Ho9 1 0.78990000 0.98005600 0.50000000 1 Ni Ni10 1 0.36816000 0.86816000 0.23631900 1 Ni Ni11 1 0.63184000 0.13184000 0.76368100 1 Ni Ni12 1 0.86816000 0.63184000 0.50000000 1 Ni Ni13 1 0.13184000 0.36816000 0.50000000 1 Bi Bi14 1 0.75000000 0.75000000 0.00000000 1 Bi Bi15 1 0.25000000 0.25000000 0.00000000 1 " 550479,mp-550479,False,0.00021924272727247285,-2.038118851363636,1998,"# generated using pymatgen data_Co(ReO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79519046 _cell_length_b 10.03978130 _cell_length_c 6.68426473 _cell_angle_alpha 90.11285397 _cell_angle_beta 90.24216891 _cell_angle_gamma 89.83970219 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co(ReO4)2 _chemical_formula_sum 'Co2 Re4 O16' _cell_volume 388.90112321 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.49999800 0.49999600 0.99999800 1 Co Co1 1 0.00000100 0.00000100 0.00000100 1 Re Re2 1 0.49876100 0.83224800 0.73308100 1 Re Re3 1 0.99813300 0.33196600 0.73278800 1 Re Re4 1 0.50124800 0.16775600 0.26693100 1 Re Re5 1 0.00186200 0.66803600 0.26719700 1 O O6 1 0.49949200 0.83398300 0.47357600 1 O O7 1 0.99950700 0.33343000 0.47332000 1 O O8 1 0.50050900 0.16601600 0.52643400 1 O O9 1 0.00048700 0.66656700 0.52666300 1 O O10 1 0.74990100 0.90970300 0.82403400 1 O O11 1 0.25011200 0.40882400 0.82349100 1 O O12 1 0.25520000 0.91864200 0.82147200 1 O O13 1 0.75436200 0.41901000 0.81969200 1 O O14 1 0.74480100 0.08135600 0.17854000 1 O O15 1 0.24562200 0.58099000 0.18030200 1 O O16 1 0.50963400 0.33337900 0.18264500 1 O O17 1 0.01124800 0.83341700 0.18216400 1 O O18 1 0.25010500 0.09030000 0.17598200 1 O O19 1 0.74989100 0.59117100 0.17650000 1 O O20 1 0.49037300 0.66661800 0.81736800 1 O O21 1 0.98875200 0.16659100 0.81782000 1 " 18247,mp-18247,False,0.0,-2.945095589545454,1998,"# generated using pymatgen data_Sr3ScRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76117617 _cell_length_b 6.76117617 _cell_length_c 6.76117571 _cell_angle_alpha 92.63615501 _cell_angle_beta 92.63615501 _cell_angle_gamma 92.63615977 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3ScRhO6 _chemical_formula_sum 'Sr6 Sc2 Rh2 O12' _cell_volume 308.06456934 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.11890700 0.38109300 1 Sr Sr1 1 0.38109300 0.75000000 0.11890700 1 Sr Sr2 1 0.11890700 0.38109300 0.75000000 1 Sr Sr3 1 0.25000000 0.88109300 0.61890700 1 Sr Sr4 1 0.61890700 0.25000000 0.88109300 1 Sr Sr5 1 0.88109300 0.61890700 0.25000000 1 Sc Sc6 1 0.75000000 0.75000000 0.75000000 1 Sc Sc7 1 0.25000000 0.25000000 0.25000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.59926200 0.79284700 0.46641600 1 O O11 1 0.46641600 0.59926200 0.79284700 1 O O12 1 0.79284700 0.46641600 0.59926200 1 O O13 1 0.90073800 0.03358400 0.70715300 1 O O14 1 0.70715300 0.90073800 0.03358400 1 O O15 1 0.03358400 0.70715300 0.90073800 1 O O16 1 0.40073800 0.20715300 0.53358400 1 O O17 1 0.53358400 0.40073800 0.20715300 1 O O18 1 0.20715300 0.53358400 0.40073800 1 O O19 1 0.09926200 0.96641600 0.29284700 1 O O20 1 0.96641600 0.29284700 0.09926200 1 O O21 1 0.29284700 0.09926200 0.96641600 1 " 561357,mp-561357,False,0.0,-2.110443978717949,1998,"# generated using pymatgen data_TiNb3Cl7O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.80830422 _cell_length_b 9.80830422 _cell_length_c 12.75043918 _cell_angle_alpha 86.25212133 _cell_angle_beta 86.25212133 _cell_angle_gamma 98.29681861 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb3Cl7O2 _chemical_formula_sum 'Ti4 Nb12 Cl28 O8' _cell_volume 1207.71422729 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.88973100 0.11026900 0.75000000 1 Ti Ti1 1 0.00000000 0.00000000 0.50000000 1 Ti Ti2 1 0.11026900 0.88973100 0.25000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Nb Nb4 1 0.55345000 0.17395300 0.89190600 1 Nb Nb5 1 0.90467600 0.36517500 0.39245800 1 Nb Nb6 1 0.66514000 0.92581700 0.93900100 1 Nb Nb7 1 0.17395300 0.55345000 0.39190600 1 Nb Nb8 1 0.92581700 0.66514000 0.43900100 1 Nb Nb9 1 0.07418300 0.33486000 0.56099900 1 Nb Nb10 1 0.44655000 0.82604700 0.10809400 1 Nb Nb11 1 0.09532400 0.63482500 0.60754200 1 Nb Nb12 1 0.82604700 0.44655000 0.60809400 1 Nb Nb13 1 0.36517500 0.90467600 0.89245800 1 Nb Nb14 1 0.33486000 0.07418300 0.06099900 1 Nb Nb15 1 0.63482500 0.09532400 0.10754200 1 Cl Cl16 1 0.68296100 0.29589300 0.49687600 1 Cl Cl17 1 0.38468000 0.61532000 0.25000000 1 Cl Cl18 1 0.58136500 0.91281000 0.25083400 1 Cl Cl19 1 0.36091600 0.29754700 0.95227900 1 Cl Cl20 1 0.87663200 0.90604200 0.35139300 1 Cl Cl21 1 0.70245300 0.63908400 0.54772100 1 Cl Cl22 1 0.45016600 0.20846800 0.19734000 1 Cl Cl23 1 0.61532000 0.38468000 0.75000000 1 Cl Cl24 1 0.79153200 0.54983400 0.30266000 1 Cl Cl25 1 0.01780700 0.21540700 0.88894000 1 Cl Cl26 1 0.63908400 0.70245300 0.04772100 1 Cl Cl27 1 0.20846800 0.45016600 0.69734000 1 Cl Cl28 1 0.79201100 0.20798900 0.25000000 1 Cl Cl29 1 0.78459300 0.98219300 0.61106000 1 Cl Cl30 1 0.70410700 0.31703900 0.00312400 1 Cl Cl31 1 0.90604200 0.87663200 0.85139300 1 Cl Cl32 1 0.98219300 0.78459300 0.11106000 1 Cl Cl33 1 0.29589300 0.68296100 0.99687600 1 Cl Cl34 1 0.08719000 0.41863500 0.24916600 1 Cl Cl35 1 0.41863500 0.08719000 0.74916600 1 Cl Cl36 1 0.91281000 0.58136500 0.75083400 1 Cl Cl37 1 0.09395800 0.12336800 0.14860700 1 Cl Cl38 1 0.54983400 0.79153200 0.80266000 1 Cl Cl39 1 0.12336800 0.09395800 0.64860700 1 Cl Cl40 1 0.29754700 0.36091600 0.45227900 1 Cl Cl41 1 0.21540700 0.01780700 0.38894000 1 Cl Cl42 1 0.31703900 0.70410700 0.50312400 1 Cl Cl43 1 0.20798900 0.79201100 0.75000000 1 O O44 1 0.19726100 0.98210400 0.95842300 1 O O45 1 0.98210400 0.19726100 0.45842300 1 O O46 1 0.09752900 0.72144000 0.32965200 1 O O47 1 0.27856000 0.90247100 0.17034800 1 O O48 1 0.72144000 0.09752900 0.82965200 1 O O49 1 0.01789600 0.80273900 0.54157700 1 O O50 1 0.90247100 0.27856000 0.67034800 1 O O51 1 0.80273900 0.01789600 0.04157700 1 " 18259,mp-18259,False,0.015123113750007633,-3.0247442550980383,1998,"# generated using pymatgen data_Ho2Cu(B2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29021900 _cell_length_b 4.60484300 _cell_length_c 9.35995876 _cell_angle_alpha 89.53537061 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Cu(B2O5)2 _chemical_formula_sum 'Ho4 Cu2 B8 O20' _cell_volume 314.20642235 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.39549600 0.00428100 0.83473000 1 Ho Ho1 1 0.89549600 0.99571900 0.66527000 1 Ho Ho2 1 0.10450400 0.00428100 0.33473000 1 Ho Ho3 1 0.60450400 0.99571900 0.16527000 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Cu Cu5 1 0.50000000 0.00000000 0.50000000 1 B B6 1 0.26760700 0.53983400 0.08086700 1 B B7 1 0.76760700 0.46016600 0.41913300 1 B B8 1 0.73239300 0.46016600 0.91913300 1 B B9 1 0.23239300 0.53983400 0.58086700 1 B B10 1 0.59857000 0.52781400 0.66176500 1 B B11 1 0.09857000 0.47218600 0.83823500 1 B B12 1 0.40143000 0.47218600 0.33823500 1 B B13 1 0.90143000 0.52781400 0.16176500 1 O O14 1 0.41074600 0.78531800 0.33423100 1 O O15 1 0.58925400 0.21468200 0.66576900 1 O O16 1 0.08717700 0.67708900 0.13800600 1 O O17 1 0.58717700 0.32291100 0.36199400 1 O O18 1 0.91282300 0.32291100 0.86199400 1 O O19 1 0.08925400 0.78531800 0.83423100 1 O O20 1 0.77777200 0.64077100 0.04699800 1 O O21 1 0.27777200 0.35922900 0.45300200 1 O O22 1 0.22222800 0.35922900 0.95300200 1 O O23 1 0.72222800 0.64077100 0.54699800 1 O O24 1 0.83440000 0.65660300 0.29999600 1 O O25 1 0.33440000 0.34339700 0.20000400 1 O O26 1 0.16560000 0.34339700 0.70000400 1 O O27 1 0.66560000 0.65660300 0.79999600 1 O O28 1 0.11171200 0.77105600 0.54241700 1 O O29 1 0.61171200 0.22894400 0.95758300 1 O O30 1 0.88828800 0.22894400 0.45758300 1 O O31 1 0.38828800 0.77105600 0.04241700 1 O O32 1 0.41282300 0.67708900 0.63800600 1 O O33 1 0.91074600 0.21468200 0.16576900 1 " 627640,mp-627640,False,0.0,-0.8601932728125004,1998,"# generated using pymatgen data_Eu(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.62345568 _cell_length_b 9.62345568 _cell_length_c 5.98430800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999781 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(ClO4)3 _chemical_formula_sum 'Eu2 Cl6 O24' _cell_volume 479.96180747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.66666700 0.33333300 0.75000000 1 Eu Eu1 1 0.33333300 0.66666700 0.25000000 1 Cl Cl2 1 0.09420000 0.38651500 0.75000000 1 Cl Cl3 1 0.29231500 0.90580000 0.75000000 1 Cl Cl4 1 0.38651500 0.29231500 0.25000000 1 Cl Cl5 1 0.90580000 0.61348500 0.25000000 1 Cl Cl6 1 0.61348500 0.70768500 0.75000000 1 Cl Cl7 1 0.70768500 0.09420000 0.25000000 1 O O8 1 0.80596400 0.02189900 0.25000000 1 O O9 1 0.46382900 0.02378000 0.75000000 1 O O10 1 0.21593500 0.19403600 0.25000000 1 O O11 1 0.97622000 0.44004900 0.75000000 1 O O12 1 0.80292400 0.54685700 0.44869100 1 O O13 1 0.19707600 0.45314300 0.55130900 1 O O14 1 0.02189900 0.21593500 0.75000000 1 O O15 1 0.45314300 0.25606700 0.44869100 1 O O16 1 0.25606700 0.80292400 0.55130900 1 O O17 1 0.53617100 0.97622000 0.25000000 1 O O18 1 0.19403600 0.97810100 0.75000000 1 O O19 1 0.74393300 0.19707600 0.05130900 1 O O20 1 0.55995100 0.53617100 0.75000000 1 O O21 1 0.54685700 0.74393300 0.55130900 1 O O22 1 0.78406500 0.80596400 0.75000000 1 O O23 1 0.44004900 0.46382900 0.25000000 1 O O24 1 0.02378000 0.55995100 0.25000000 1 O O25 1 0.19707600 0.45314300 0.94869100 1 O O26 1 0.97810100 0.78406500 0.25000000 1 O O27 1 0.54685700 0.74393300 0.94869100 1 O O28 1 0.25606700 0.80292400 0.94869100 1 O O29 1 0.45314300 0.25606700 0.05130900 1 O O30 1 0.74393300 0.19707600 0.44869100 1 O O31 1 0.80292400 0.54685700 0.05130900 1 " 23547,mp-23547,False,0.01793357666666484,-3.985693164285715,1998,"# generated using pymatgen data_Ba7(ClF6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.79945802 _cell_length_b 10.79945802 _cell_length_c 4.23552400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000013 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7(ClF6)2 _chemical_formula_sum 'Ba7 Cl2 F12' _cell_volume 427.80090541 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.95418800 0.22096400 0.50000000 1 Ba Ba1 1 0.77903600 0.73322400 0.50000000 1 Ba Ba2 1 0.26677600 0.04581200 0.50000000 1 Ba Ba3 1 0.07752700 0.63556100 0.00000000 1 Ba Ba4 1 0.36443900 0.44196600 0.00000000 1 Ba Ba5 1 0.55803400 0.92247300 0.00000000 1 Ba Ba6 1 0.66666700 0.33333300 0.00000000 1 Cl Cl7 1 0.33333300 0.66666700 0.50000000 1 Cl Cl8 1 0.00000000 0.00000000 0.00000000 1 F F9 1 0.71495200 0.94473500 0.50000000 1 F F10 1 0.05526500 0.77021800 0.50000000 1 F F11 1 0.22978200 0.28504800 0.50000000 1 F F12 1 0.88142300 0.42900500 0.50000000 1 F F13 1 0.57099500 0.45241800 0.50000000 1 F F14 1 0.54758200 0.11857700 0.50000000 1 F F15 1 0.09681200 0.39706800 0.00000000 1 F F16 1 0.60293200 0.69974300 0.00000000 1 F F17 1 0.30025700 0.90318800 0.00000000 1 F F18 1 0.78774800 0.17798700 0.00000000 1 F F19 1 0.82201300 0.60976100 0.00000000 1 F F20 1 0.39023900 0.21225200 0.00000000 1 " 1197034,mp-1197034,False,0.1190630031067812,-0.775805358192887,1998,"# generated using pymatgen data_NaMnH6C3S3(NO)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24828375 _cell_length_b 10.24828375 _cell_length_c 6.72537400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999838 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMnH6C3S3(NO)3 _chemical_formula_sum 'Na2 Mn2 H12 C6 S6 N6 O6' _cell_volume 611.71532703 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Mn Mn2 1 0.33333300 0.66666700 0.97578600 1 Mn Mn3 1 0.66666700 0.33333300 0.02421400 1 H H4 1 0.10177900 0.28492200 0.23833000 1 H H5 1 0.18314300 0.89822100 0.23833000 1 H H6 1 0.71507800 0.81685700 0.23833000 1 H H7 1 0.89822100 0.71507800 0.76167000 1 H H8 1 0.81685700 0.10177900 0.76167000 1 H H9 1 0.28492200 0.18314300 0.76167000 1 H H10 1 0.92610200 0.18870400 0.25140000 1 H H11 1 0.26260200 0.07389800 0.25140000 1 H H12 1 0.81129600 0.73739800 0.25140000 1 H H13 1 0.07389800 0.81129600 0.74860000 1 H H14 1 0.73739800 0.92610200 0.74860000 1 H H15 1 0.18870400 0.26260200 0.74860000 1 C C16 1 0.57984200 0.97705700 0.20587800 1 C C17 1 0.39721500 0.42015800 0.20587800 1 C C18 1 0.02294300 0.60278500 0.20587800 1 C C19 1 0.42015800 0.02294300 0.79412200 1 C C20 1 0.60278500 0.57984200 0.79412200 1 C C21 1 0.97705700 0.39721500 0.79412200 1 S S22 1 0.67932000 0.14274300 0.30821800 1 S S23 1 0.46342300 0.32068000 0.30821800 1 S S24 1 0.85725700 0.53657700 0.30821800 1 S S25 1 0.32068000 0.85725700 0.69178200 1 S S26 1 0.53657700 0.67932000 0.69178200 1 S S27 1 0.14274300 0.46342300 0.69178200 1 N N28 1 0.50860800 0.85620300 0.13327800 1 N N29 1 0.34759600 0.49139200 0.13327800 1 N N30 1 0.14379700 0.65240400 0.13327800 1 N N31 1 0.49139200 0.14379700 0.86672200 1 N N32 1 0.65240400 0.50860800 0.86672200 1 N N33 1 0.85620300 0.34759600 0.86672200 1 O O34 1 0.01830300 0.18118600 0.24516600 1 O O35 1 0.16288200 0.98169700 0.24516600 1 O O36 1 0.81881400 0.83711800 0.24516600 1 O O37 1 0.98169700 0.81881400 0.75483400 1 O O38 1 0.83711800 0.01830300 0.75483400 1 O O39 1 0.18118600 0.16288200 0.75483400 1 " 1197059,mp-1197059,False,0.0,-0.43404491757575675,1998,"# generated using pymatgen data_LiSn(H2N)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78496300 _cell_length_b 8.80738041 _cell_length_c 9.07988160 _cell_angle_alpha 85.12890031 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn(H2N)3 _chemical_formula_sum 'Li4 Sn4 H24 N12' _cell_volume 620.31472795 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.49097500 0.15596000 0.97491600 1 Li Li1 1 0.00902500 0.65596000 0.47491600 1 Li Li2 1 0.50902500 0.84404000 0.02508400 1 Li Li3 1 0.99097500 0.34404000 0.52508400 1 Sn Sn4 1 0.33685400 0.53340600 0.28891300 1 Sn Sn5 1 0.16314600 0.03340600 0.78891300 1 Sn Sn6 1 0.66314600 0.46659400 0.71108700 1 Sn Sn7 1 0.83685400 0.96659400 0.21108700 1 H H8 1 0.43225000 0.84693900 0.77516600 1 H H9 1 0.06775000 0.34693900 0.27516600 1 H H10 1 0.56775000 0.15306100 0.22483400 1 H H11 1 0.93225000 0.65306100 0.72483400 1 H H12 1 0.51287800 0.01429100 0.74374500 1 H H13 1 0.98712200 0.51429100 0.24374500 1 H H14 1 0.48712200 0.98570900 0.25625500 1 H H15 1 0.01287800 0.48570900 0.75625500 1 H H16 1 0.30826700 0.62124600 0.00086200 1 H H17 1 0.19173300 0.12124600 0.50086200 1 H H18 1 0.69173300 0.37875400 0.99913800 1 H H19 1 0.80826700 0.87875400 0.49913800 1 H H20 1 0.19984200 0.74374800 0.08663800 1 H H21 1 0.30015800 0.24374800 0.58663800 1 H H22 1 0.80015800 0.25625200 0.91336200 1 H H23 1 0.69984200 0.75625200 0.41336200 1 H H24 1 0.33747800 0.71134200 0.51449200 1 H H25 1 0.16252200 0.21134200 0.01449200 1 H H26 1 0.66252200 0.28865800 0.48550800 1 H H27 1 0.83747800 0.78865800 0.98550800 1 H H28 1 0.27499000 0.81904000 0.36980200 1 H H29 1 0.22501000 0.31904000 0.86980200 1 H H30 1 0.72501000 0.18096000 0.63019800 1 H H31 1 0.77499000 0.68096000 0.13019800 1 N N32 1 0.43266800 0.95216200 0.81535300 1 N N33 1 0.06733200 0.45216200 0.31535300 1 N N34 1 0.56733200 0.04783800 0.18464700 1 N N35 1 0.93266800 0.54783800 0.68464700 1 N N36 1 0.31526600 0.68775400 0.08823900 1 N N37 1 0.18473400 0.18775400 0.58823900 1 N N38 1 0.68473400 0.31224600 0.91176100 1 N N39 1 0.81526600 0.81224600 0.41176100 1 N N40 1 0.25839000 0.71382800 0.42439300 1 N N41 1 0.24161000 0.21382800 0.92439300 1 N N42 1 0.74161000 0.28617200 0.57560700 1 N N43 1 0.75839000 0.78617200 0.07560700 1 " 561318,mp-561318,False,0.0,-3.2448368621354167,1998,"# generated using pymatgen data_Ba2AlCu2F11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41391771 _cell_length_b 7.41391771 _cell_length_c 14.37655300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999745 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlCu2F11 _chemical_formula_sum 'Ba6 Al3 Cu6 F33' _cell_volume 684.35419812 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.53647200 0.18790400 0.66660300 1 Ba Ba1 1 0.17272600 0.49491400 0.80055200 1 Ba Ba2 1 0.65143200 0.46352800 0.99993600 1 Ba Ba3 1 0.50508600 0.67781100 0.46721800 1 Ba Ba4 1 0.32218900 0.82727400 0.13388500 1 Ba Ba5 1 0.81209600 0.34856800 0.33326900 1 Al Al6 1 0.16806600 0.00768100 0.87190300 1 Al Al7 1 0.83961600 0.83193400 0.20523600 1 Al Al8 1 0.99231900 0.16038400 0.53856900 1 Cu Cu9 1 0.64653900 0.99523300 0.89047900 1 Cu Cu10 1 0.79203200 0.76878000 0.72222300 1 Cu Cu11 1 0.23122000 0.02325200 0.38889000 1 Cu Cu12 1 0.34869400 0.35346100 0.22381300 1 Cu Cu13 1 0.97674800 0.20796800 0.05555600 1 Cu Cu14 1 0.00476700 0.65130600 0.55714600 1 F F15 1 0.68173000 0.09116600 0.02189200 1 F F16 1 0.50509500 0.71078700 0.92864300 1 F F17 1 0.40943600 0.31827000 0.35522500 1 F F18 1 0.09046900 0.41497800 0.48374200 1 F F19 1 0.52197100 0.24534600 0.18167200 1 F F20 1 0.90461400 0.62695600 0.17817800 1 F F21 1 0.58502200 0.67549100 0.15040900 1 F F22 1 0.37304400 0.27765800 0.84484400 1 F F23 1 0.72337400 0.47802900 0.51500500 1 F F24 1 0.26156800 0.34002900 0.09353400 1 F F25 1 0.32450900 0.90953100 0.81707600 1 F F26 1 0.90883400 0.59056400 0.68855900 1 F F27 1 0.29126800 0.02586100 0.98176600 1 F F28 1 0.02898100 0.47888400 0.02104300 1 F F29 1 0.73459300 0.70873200 0.31509900 1 F F30 1 0.28921300 0.79430800 0.59531000 1 F F31 1 0.01264800 0.12302600 0.90931600 1 F F32 1 0.07846100 0.73843200 0.42686700 1 F F33 1 0.99978600 0.06746600 0.41841800 1 F F34 1 0.97413900 0.26540700 0.64843300 1 F F35 1 0.06768000 0.00021400 0.75175200 1 F F36 1 0.52111600 0.55009700 0.68771000 1 F F37 1 0.44990300 0.97101900 0.35437600 1 F F38 1 0.11037800 0.98735200 0.24264900 1 F F39 1 0.65997100 0.92153900 0.76020100 1 F F40 1 0.75465400 0.27662600 0.84833900 1 F F41 1 0.20569200 0.49490500 0.26197600 1 F F42 1 0.95441700 0.74468300 0.88800600 1 F F43 1 0.79026600 0.04558300 0.22133900 1 F F44 1 0.93253400 0.93232000 0.08508500 1 F F45 1 0.72234200 0.09538600 0.51151100 1 F F46 1 0.87697400 0.88962200 0.57598200 1 F F47 1 0.25531700 0.20973400 0.55467300 1 " 561300,mp-561300,False,0.06788974217391708,-0.9384844653260873,1998,"# generated using pymatgen data_H14C3NF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68472500 _cell_length_b 6.90851077 _cell_length_c 10.15535933 _cell_angle_alpha 96.78616095 _cell_angle_beta 107.86650538 _cell_angle_gamma 88.38720590 _symmetry_Int_Tables_number 1 _chemical_formula_structural H14C3NF5 _chemical_formula_sum 'H28 C6 N2 F10' _cell_volume 443.22857967 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.51382200 0.07211200 0.79850900 1 H H1 1 0.09245000 0.71173700 0.20519300 1 H H2 1 0.79768700 0.69918200 0.60755000 1 H H3 1 0.64864100 0.03483700 0.66931100 1 H H4 1 0.09120700 0.78264300 0.53227400 1 H H5 1 0.90755000 0.28826300 0.79480700 1 H H6 1 0.39364900 0.41083100 0.85524100 1 H H7 1 0.35135900 0.96516300 0.33068900 1 H H8 1 0.62520000 0.90822600 0.38165900 1 H H9 1 0.91349800 0.17237400 0.22238100 1 H H10 1 0.40916200 0.63315700 0.36999600 1 H H11 1 0.90879300 0.21735700 0.46772600 1 H H12 1 0.18093800 0.47377400 0.15561200 1 H H13 1 0.45565100 0.60368000 0.76878400 1 H H14 1 0.81906200 0.52622600 0.84438800 1 H H15 1 0.78202200 0.32176400 0.92880100 1 H H16 1 0.73708600 0.57832900 0.32673400 1 H H17 1 0.48617800 0.92788800 0.20149100 1 H H18 1 0.20231300 0.30081800 0.39245000 1 H H19 1 0.60635100 0.58916900 0.14475900 1 H H20 1 0.37480000 0.09177400 0.61834100 1 H H21 1 0.08650200 0.82762600 0.77761900 1 H H22 1 0.23171700 0.06574600 0.95044200 1 H H23 1 0.76828300 0.93425400 0.04955800 1 H H24 1 0.59083800 0.36684300 0.63000400 1 H H25 1 0.21797800 0.67823600 0.07119900 1 H H26 1 0.26291400 0.42167100 0.67326600 1 H H27 1 0.54434900 0.39632000 0.23121600 1 C C28 1 0.78778200 0.36934600 0.83090900 1 C C29 1 0.47501800 0.88395500 0.29919100 1 C C30 1 0.58983700 0.54953500 0.24227800 1 C C31 1 0.21221800 0.63065400 0.16909100 1 C C32 1 0.52498200 0.11604500 0.70080900 1 C C33 1 0.41016300 0.45046500 0.75772200 1 N N34 1 0.42081600 0.67170000 0.27712000 1 N N35 1 0.57918400 0.32830000 0.72288000 1 F F36 1 0.64735700 0.65684500 0.57895800 1 F F37 1 0.00787900 0.76277400 0.64702200 1 F F38 1 0.14620300 0.86897900 0.88431200 1 F F39 1 0.14095700 0.79115300 0.45141700 1 F F40 1 0.29439200 0.19150500 0.99717500 1 F F41 1 0.70560800 0.80849500 0.00282500 1 F F42 1 0.85904300 0.20884700 0.54858300 1 F F43 1 0.85379700 0.13102100 0.11568800 1 F F44 1 0.35264300 0.34315500 0.42104200 1 F F45 1 0.99212100 0.23722600 0.35297800 1 " 23671,mp-23671,False,0.0,-0.32070788961538454,1998,"# generated using pymatgen data_LaNi5H7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34801984 _cell_length_b 5.34801984 _cell_length_c 8.58551300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999807 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNi5H7 _chemical_formula_sum 'La2 Ni10 H14' _cell_volume 212.65858040 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.47485000 1 La La1 1 0.00000000 0.00000000 0.97485000 1 Ni Ni2 1 0.49993200 0.50006800 0.25015800 1 Ni Ni3 1 0.00013600 0.50006800 0.25015800 1 Ni Ni4 1 0.49993200 0.99986400 0.25015800 1 Ni Ni5 1 0.50006800 0.49993200 0.75015800 1 Ni Ni6 1 0.99986400 0.49993200 0.75015800 1 Ni Ni7 1 0.50006800 0.00013600 0.75015800 1 Ni Ni8 1 0.33333300 0.66666700 0.49658400 1 Ni Ni9 1 0.66666700 0.33333300 0.99658400 1 Ni Ni10 1 0.33333300 0.66666700 0.01850100 1 Ni Ni11 1 0.66666700 0.33333300 0.51850100 1 H H12 1 0.50511800 0.49488200 0.44319700 1 H H13 1 0.98976400 0.49488200 0.44319700 1 H H14 1 0.50511800 0.01023600 0.44319700 1 H H15 1 0.49488200 0.50511800 0.94319700 1 H H16 1 0.01023600 0.50511800 0.94319700 1 H H17 1 0.49488200 0.98976400 0.94319700 1 H H18 1 0.33333300 0.66666700 0.68449200 1 H H19 1 0.66666700 0.33333300 0.18449200 1 H H20 1 0.15452100 0.84547900 0.22013500 1 H H21 1 0.69095800 0.84547900 0.22013500 1 H H22 1 0.15452100 0.30904200 0.22013500 1 H H23 1 0.84547900 0.15452100 0.72013500 1 H H24 1 0.30904200 0.15452100 0.72013500 1 H H25 1 0.84547900 0.69095800 0.72013500 1 " 18148,mp-18148,False,0.0,-1.5225657605,1998,"# generated using pymatgen data_K3TaS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.37747800 _cell_length_b 9.61136400 _cell_length_c 10.91137000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3TaS4 _chemical_formula_sum 'K12 Ta4 S16' _cell_volume 983.44564574 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.56098900 0.28701700 0.04525800 1 K K1 1 0.13272700 0.42565300 0.75000000 1 K K2 1 0.86727300 0.57434700 0.25000000 1 K K3 1 0.36727300 0.92565300 0.25000000 1 K K4 1 0.43901100 0.71298300 0.95474200 1 K K5 1 0.93901100 0.78701700 0.54525800 1 K K6 1 0.06098900 0.21298300 0.04525800 1 K K7 1 0.56098900 0.28701700 0.45474200 1 K K8 1 0.43901100 0.71298300 0.54525800 1 K K9 1 0.06098900 0.21298300 0.45474200 1 K K10 1 0.93901100 0.78701700 0.95474200 1 K K11 1 0.63272700 0.07434700 0.75000000 1 Ta Ta12 1 0.71301900 0.51193500 0.75000000 1 Ta Ta13 1 0.21301900 0.98806500 0.75000000 1 Ta Ta14 1 0.78698100 0.01193500 0.25000000 1 Ta Ta15 1 0.28698100 0.48806500 0.25000000 1 S S16 1 0.16609100 0.55120100 0.07704300 1 S S17 1 0.66609100 0.94879900 0.42295700 1 S S18 1 0.33390900 0.05120100 0.92295700 1 S S19 1 0.83390900 0.44879900 0.57704300 1 S S20 1 0.83390900 0.44879900 0.92295700 1 S S21 1 0.33390900 0.05120100 0.57704300 1 S S22 1 0.66609100 0.94879900 0.07704300 1 S S23 1 0.16609100 0.55120100 0.42295700 1 S S24 1 0.68783500 0.74897900 0.75000000 1 S S25 1 0.18783500 0.75102100 0.75000000 1 S S26 1 0.81216500 0.24897900 0.25000000 1 S S27 1 0.31216500 0.25102100 0.25000000 1 S S28 1 0.49184300 0.41123600 0.75000000 1 S S29 1 0.50815700 0.58876400 0.25000000 1 S S30 1 0.00815700 0.91123600 0.25000000 1 S S31 1 0.99184300 0.08876400 0.75000000 1 " 548402,mp-548402,False,0.17365970575757572,-1.2210291274137937,1998,"# generated using pymatgen data_NaW2(Br3O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81746721 _cell_length_b 9.03725928 _cell_length_c 9.03724348 _cell_angle_alpha 71.26382066 _cell_angle_beta 77.80687555 _cell_angle_gamma 77.80689971 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaW2(Br3O)2 _chemical_formula_sum 'Na1 W2 Br6 O2' _cell_volume 285.11477320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50006600 0.49993300 1 W W1 1 0.00000000 0.13862900 0.86137100 1 W W2 1 0.00000000 0.86132400 0.13867600 1 Br Br3 1 0.12128800 0.20043300 0.55699100 1 Br Br4 1 0.85220700 0.14778500 0.14780200 1 Br Br5 1 0.87871200 0.44300800 0.79956800 1 Br Br6 1 0.87868100 0.79961300 0.44302500 1 Br Br7 1 0.12131800 0.55697600 0.20038700 1 Br Br8 1 0.14779300 0.85219900 0.85221500 1 O O9 1 0.50000000 0.86184200 0.13815800 1 O O10 1 0.50000000 0.13812500 0.86187500 1 " 1103126,mp-1103126,False,0.35385278270833354,-0.5913785766666665,1998,"# generated using pymatgen data_SnCNCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.00576700 _cell_length_b 5.28665800 _cell_length_c 8.39156062 _cell_angle_alpha 89.97802818 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnCNCl3 _chemical_formula_sum 'Sn2 C2 N2 Cl6' _cell_volume 399.52561345 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.17805000 0.51516100 0.49602900 1 Sn Sn1 1 0.82195000 0.51516100 0.99602900 1 C C2 1 0.33262100 0.21218100 0.06896300 1 C C3 1 0.66737900 0.21218100 0.56896300 1 N N4 1 0.27024000 0.04694600 0.00448700 1 N N5 1 0.72976000 0.04694600 0.50448700 1 Cl Cl6 1 0.01257400 0.53126900 0.75465100 1 Cl Cl7 1 0.98742600 0.53126900 0.25465100 1 Cl Cl8 1 0.58272100 0.44595500 0.65496000 1 Cl Cl9 1 0.41727900 0.44595500 0.15496000 1 Cl Cl10 1 0.27427400 0.97648800 0.49091000 1 Cl Cl11 1 0.72572600 0.97648800 0.99091000 1 " 1190747,mp-1190747,False,1.627770391666676,-0.784668099523809,1998,"# generated using pymatgen data_Ta2Fe(NF2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96202549 _cell_length_b 8.96202549 _cell_length_c 8.96202549 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Fe(NF2)6 _chemical_formula_sum 'Ta2 Fe1 N6 F12' _cell_volume 508.98329301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.75000000 0.75000000 1 Ta Ta1 1 0.25000000 0.25000000 0.25000000 1 Fe Fe2 1 0.50000000 0.50000000 0.50000000 1 N N3 1 0.65877100 0.65877100 0.34122900 1 N N4 1 0.34122900 0.65877100 0.34122900 1 N N5 1 0.65877100 0.34122900 0.34122900 1 N N6 1 0.34122900 0.34122900 0.65877100 1 N N7 1 0.65877100 0.34122900 0.65877100 1 N N8 1 0.34122900 0.65877100 0.65877100 1 F F9 1 0.90126600 0.90126600 0.59873400 1 F F10 1 0.59873400 0.90126600 0.59873400 1 F F11 1 0.90126600 0.59873400 0.59873400 1 F F12 1 0.59873400 0.59873400 0.90126600 1 F F13 1 0.90126600 0.59873400 0.90126600 1 F F14 1 0.59873400 0.90126600 0.90126600 1 F F15 1 0.09873400 0.09873400 0.40126600 1 F F16 1 0.40126600 0.09873400 0.40126600 1 F F17 1 0.09873400 0.40126600 0.40126600 1 F F18 1 0.40126600 0.40126600 0.09873400 1 F F19 1 0.09873400 0.40126600 0.09873400 1 F F20 1 0.40126600 0.09873400 0.09873400 1 " 1190736,mp-1190736,False,0.0,-0.15456566227272717,1998,"# generated using pymatgen data_Ca8Al3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.43826700 _cell_length_b 9.51424507 _cell_length_c 9.58923635 _cell_angle_alpha 98.84995215 _cell_angle_beta 100.90129670 _cell_angle_gamma 119.59799862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca8Al3 _chemical_formula_sum 'Ca16 Al6' _cell_volume 703.71778768 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.53061700 0.70060100 0.65064100 1 Ca Ca1 1 0.46938300 0.29939900 0.34935900 1 Ca Ca2 1 0.07988000 0.22970400 0.10661900 1 Ca Ca3 1 0.92012000 0.77029600 0.89338100 1 Ca Ca4 1 0.87850800 0.40212100 0.64937100 1 Ca Ca5 1 0.12149200 0.59787900 0.35062900 1 Ca Ca6 1 0.33359400 0.87856400 0.10950400 1 Ca Ca7 1 0.66640600 0.12143600 0.89049600 1 Ca Ca8 1 0.95839000 0.06057500 0.66924900 1 Ca Ca9 1 0.04161000 0.93942500 0.33075100 1 Ca Ca10 1 0.70090200 0.49787000 0.10890800 1 Ca Ca11 1 0.29909800 0.50213000 0.89109200 1 Ca Ca12 1 0.77532400 0.15279300 0.30001500 1 Ca Ca13 1 0.22467600 0.84720700 0.69998500 1 Ca Ca14 1 0.54635700 0.71301100 0.29823900 1 Ca Ca15 1 0.45364300 0.28698900 0.70176100 1 Al Al16 1 0.00000000 0.50000000 0.00000000 1 Al Al17 1 0.50000000 0.00000000 0.50000000 1 Al Al18 1 0.17257800 0.33704200 0.49979700 1 Al Al19 1 0.82742200 0.66295800 0.50020300 1 Al Al20 1 0.67562400 0.84026600 0.02689000 1 Al Al21 1 0.32437600 0.15973400 0.97311000 1 " 12791,mp-12791,False,0.0,-0.5990139349999998,1998,"# generated using pymatgen data_SmCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58891751 _cell_length_b 4.58891751 _cell_length_c 7.47331100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999296 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCuSn _chemical_formula_sum 'Sm2 Cu2 Sn2' _cell_volume 136.29007181 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.49402600 1 Sm Sm1 1 0.00000000 0.00000000 0.99402600 1 Cu Cu2 1 0.66666700 0.33333300 0.30767500 1 Cu Cu3 1 0.33333300 0.66666700 0.80767500 1 Sn Sn4 1 0.33333300 0.66666700 0.22529900 1 Sn Sn5 1 0.66666700 0.33333300 0.72529900 1 " 637204,mp-637204,False,0.0,-0.22310096999999982,1998,"# generated using pymatgen data_CeCu5Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06322500 _cell_length_b 8.32431000 _cell_length_c 10.57584000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCu5Sn _chemical_formula_sum 'Ce4 Cu20 Sn4' _cell_volume 445.74896553 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.75000000 0.25411100 0.94092200 1 Ce Ce1 1 0.25000000 0.74588900 0.05907800 1 Ce Ce2 1 0.75000000 0.75411100 0.55907800 1 Ce Ce3 1 0.25000000 0.24588900 0.44092200 1 Cu Cu4 1 0.99998300 0.56966800 0.31136400 1 Cu Cu5 1 0.50001700 0.56966800 0.31136400 1 Cu Cu6 1 0.49998300 0.43033200 0.68863600 1 Cu Cu7 1 0.75000000 0.81913500 0.24438200 1 Cu Cu8 1 0.25000000 0.18086500 0.75561800 1 Cu Cu9 1 0.25000000 0.43722200 0.89691300 1 Cu Cu10 1 0.99998300 0.06966800 0.18863600 1 Cu Cu11 1 0.25000000 0.08215400 0.98350100 1 Cu Cu12 1 0.49998300 0.93033200 0.81136400 1 Cu Cu13 1 0.75000000 0.06277800 0.39691300 1 Cu Cu14 1 0.75000000 0.91784600 0.01649900 1 Cu Cu15 1 0.25000000 0.58215400 0.51649900 1 Cu Cu16 1 0.00001700 0.43033200 0.68863600 1 Cu Cu17 1 0.75000000 0.31913500 0.25561800 1 Cu Cu18 1 0.75000000 0.41784600 0.48350100 1 Cu Cu19 1 0.75000000 0.56277800 0.10308700 1 Cu Cu20 1 0.50001700 0.06966800 0.18863600 1 Cu Cu21 1 0.25000000 0.93722200 0.60308700 1 Cu Cu22 1 0.25000000 0.68086500 0.74438200 1 Cu Cu23 1 0.00001700 0.93033200 0.81136400 1 Sn Sn24 1 0.25000000 0.86028600 0.35949200 1 Sn Sn25 1 0.25000000 0.36028600 0.14050800 1 Sn Sn26 1 0.75000000 0.13971400 0.64050800 1 Sn Sn27 1 0.75000000 0.63971400 0.85949200 1 " 567172,mp-567172,False,0.07080061450000041,-2.204793753241379,1998,"# generated using pymatgen data_Cs2NaYbCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73445984 _cell_length_b 7.73445984 _cell_length_c 7.73445984 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaYbCl6 _chemical_formula_sum 'Cs2 Na1 Yb1 Cl6' _cell_volume 327.17112560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.25000000 0.25000000 1 Cs Cs1 1 0.75000000 0.75000000 0.75000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Yb Yb3 1 0.00000000 0.00000000 0.00000000 1 Cl Cl4 1 0.75390500 0.24609500 0.75390500 1 Cl Cl5 1 0.24609500 0.75390500 0.24609500 1 Cl Cl6 1 0.75390500 0.75390500 0.24609500 1 Cl Cl7 1 0.24609500 0.24609500 0.75390500 1 Cl Cl8 1 0.75390500 0.24609500 0.24609500 1 Cl Cl9 1 0.24609500 0.75390500 0.75390500 1 " 17993,mp-17993,False,0.0,-2.681686121448276,1998,"# generated using pymatgen data_Ta2Mn4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38109900 _cell_length_b 5.38113769 _cell_length_c 14.53101300 _cell_angle_alpha 90.00012736 _cell_angle_beta 89.99978706 _cell_angle_gamma 120.00083998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Mn4O9 _chemical_formula_sum 'Ta4 Mn8 O18' _cell_volume 364.39124528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000100 0.00000700 0.35629200 1 Ta Ta1 1 0.00000300 0.00000200 0.14366400 1 Ta Ta2 1 0.99999400 0.99999400 0.64366500 1 Ta Ta3 1 0.99999800 0.99999500 0.85629300 1 Mn Mn4 1 0.66666500 0.33330400 0.48150100 1 Mn Mn5 1 0.66670800 0.33335700 0.98149400 1 Mn Mn6 1 0.66666400 0.33333500 0.69540100 1 Mn Mn7 1 0.66666400 0.33334600 0.19540100 1 Mn Mn8 1 0.33337100 0.66669900 0.01850600 1 Mn Mn9 1 0.33330900 0.66665000 0.51850400 1 Mn Mn10 1 0.33328700 0.66663900 0.80471700 1 Mn Mn11 1 0.33333100 0.66671800 0.30472500 1 O O12 1 0.27659700 0.99998600 0.24999700 1 O O13 1 0.00003000 0.27662300 0.25000100 1 O O14 1 0.72337700 0.72340600 0.25000000 1 O O15 1 0.72337200 0.99996300 0.74999900 1 O O16 1 0.00001700 0.72340100 0.74999800 1 O O17 1 0.27659400 0.27661200 0.74999800 1 O O18 1 0.69346700 0.66547700 0.58613500 1 O O19 1 0.33451400 0.02797700 0.58613700 1 O O20 1 0.97201600 0.30652800 0.58613700 1 O O21 1 0.02799200 0.33452700 0.91383700 1 O O22 1 0.30654400 0.97201300 0.91383700 1 O O23 1 0.66547100 0.69345100 0.91383800 1 O O24 1 0.30654700 0.33452400 0.41383900 1 O O25 1 0.66546800 0.97200800 0.41384000 1 O O26 1 0.02798500 0.69345700 0.41383700 1 O O27 1 0.97202200 0.66548400 0.08613600 1 O O28 1 0.69347400 0.02798500 0.08613500 1 O O29 1 0.33451900 0.30653000 0.08613400 1 " 1195807,mp-1195807,False,0.0034159521153895867,-2.570733959423077,1998,"# generated using pymatgen data_TiP2(HO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40387600 _cell_length_b 5.25237800 _cell_length_c 18.73303863 _cell_angle_alpha 89.83612005 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiP2(HO4)2 _chemical_formula_sum 'Ti4 P8 H8 O32' _cell_volume 630.09399360 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.74794100 0.76186000 0.66884900 1 Ti Ti1 1 0.75205900 0.76186000 0.16884900 1 Ti Ti2 1 0.25205900 0.23814000 0.33115100 1 Ti Ti3 1 0.24794100 0.23814000 0.83115100 1 P P4 1 0.83525900 0.24765600 0.56135700 1 P P5 1 0.66474100 0.24765600 0.06135700 1 P P6 1 0.16474100 0.75234400 0.43864300 1 P P7 1 0.33525900 0.75234400 0.93864300 1 P P8 1 0.25253500 0.73332600 0.71450900 1 P P9 1 0.24746500 0.73332600 0.21450900 1 P P10 1 0.74746500 0.26667400 0.28549100 1 P P11 1 0.75253500 0.26667400 0.78549100 1 H H12 1 0.84467700 0.60992600 0.44405200 1 H H13 1 0.65532300 0.60992600 0.94405200 1 H H14 1 0.15532300 0.39007400 0.55594800 1 H H15 1 0.34467700 0.39007400 0.05594800 1 H H16 1 0.82155200 0.17706000 0.44411700 1 H H17 1 0.67844800 0.17706000 0.94411700 1 H H18 1 0.17844800 0.82294000 0.55588300 1 H H19 1 0.32155200 0.82294000 0.05588300 1 O O20 1 0.44636900 0.76157700 0.66644200 1 O O21 1 0.05363100 0.76157700 0.16644200 1 O O22 1 0.55363100 0.23842300 0.33355800 1 O O23 1 0.94636900 0.23842300 0.83355800 1 O O24 1 0.24527000 0.47030000 0.25181900 1 O O25 1 0.25473000 0.47030000 0.75181900 1 O O26 1 0.75473000 0.52970000 0.74818100 1 O O27 1 0.74527000 0.52970000 0.24818100 1 O O28 1 0.44084900 0.75558000 0.16609800 1 O O29 1 0.05915100 0.75558000 0.66609800 1 O O30 1 0.55915100 0.24442000 0.83390200 1 O O31 1 0.94084900 0.24442000 0.33390200 1 O O32 1 0.25451200 0.94505400 0.77168700 1 O O33 1 0.24548800 0.94505400 0.27168700 1 O O34 1 0.74548800 0.05494600 0.22831300 1 O O35 1 0.75451200 0.05494600 0.72831300 1 O O36 1 0.24737100 0.01320200 0.41866700 1 O O37 1 0.25262900 0.01320200 0.91866700 1 O O38 1 0.75262900 0.98679800 0.58133300 1 O O39 1 0.74737100 0.98679800 0.08133300 1 O O40 1 0.24448400 0.52665200 0.89930600 1 O O41 1 0.25551600 0.52665200 0.39930600 1 O O42 1 0.75551600 0.47334800 0.10069400 1 O O43 1 0.74448400 0.47334800 0.60069400 1 O O44 1 0.41890800 0.23026400 0.06948100 1 O O45 1 0.08109200 0.23026400 0.56948100 1 O O46 1 0.58109200 0.76973600 0.93051900 1 O O47 1 0.91890800 0.76973600 0.43051900 1 O O48 1 0.28349800 0.69168900 0.02068500 1 O O49 1 0.21650200 0.69168900 0.52068500 1 O O50 1 0.71650200 0.30831100 0.97931500 1 O O51 1 0.78349800 0.30831100 0.47931500 1 " 24069,mp-24069,False,0.0,-1.7862952837831565,1998,"# generated using pymatgen data_MnH2(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13912302 _cell_length_b 7.71269469 _cell_length_c 8.46151300 _cell_angle_alpha 90.00019295 _cell_angle_beta 90.00012811 _cell_angle_gamma 99.66122586 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH2(SO4)2 _chemical_formula_sum 'Mn2 H4 S4 O16' _cell_volume 330.62797746 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00006600 0.00009600 0.00005000 1 Mn Mn1 1 0.50028600 0.50011800 0.49989300 1 H H2 1 0.22049800 0.65632600 0.01809300 1 H H3 1 0.27948700 0.84366400 0.51808600 1 H H4 1 0.77949000 0.34366400 0.98192000 1 H H5 1 0.72049900 0.15632800 0.48191200 1 S S6 1 0.43947300 0.77773900 0.82189400 1 S S7 1 0.06046600 0.72223700 0.32190500 1 S S8 1 0.56049600 0.22223800 0.17810800 1 S S9 1 0.93945100 0.27774300 0.67810800 1 O O10 1 0.28587600 0.61525300 0.91496200 1 O O11 1 0.21410900 0.88473800 0.41496100 1 O O12 1 0.78587600 0.11525100 0.58504200 1 O O13 1 0.71411700 0.38474100 0.08504300 1 O O14 1 0.80627600 0.42912800 0.65153200 1 O O15 1 0.69370400 0.07086900 0.15154600 1 O O16 1 0.19367600 0.57087500 0.34844800 1 O O17 1 0.30630400 0.92912000 0.84845500 1 O O18 1 0.21366200 0.30689000 0.62479900 1 O O19 1 0.28626900 0.19306600 0.12477600 1 O O20 1 0.78624000 0.69304800 0.37524100 1 O O21 1 0.71369200 0.80690700 0.87521600 1 O O22 1 0.91579600 0.21960000 0.84481200 1 O O23 1 0.58420000 0.28038300 0.34480700 1 O O24 1 0.08420300 0.78037800 0.15519700 1 O O25 1 0.41578700 0.71960000 0.65519600 1 " 24068,mp-24068,False,0.07828789491111365,-1.0212653499999997,1998,"# generated using pymatgen data_MoH8(NO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04366866 _cell_length_b 7.04366866 _cell_length_c 7.95869651 _cell_angle_alpha 67.52894723 _cell_angle_beta 67.52894723 _cell_angle_gamma 61.51813439 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoH8(NO2)2 _chemical_formula_sum 'Mo2 H16 N4 O8' _cell_volume 310.84555987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.20834600 0.20834600 0.24869800 1 Mo Mo1 1 0.79165400 0.79165400 0.75130200 1 H H2 1 0.46877400 0.46877400 0.18284800 1 H H3 1 0.53122600 0.53122600 0.81715200 1 H H4 1 0.66831400 0.66831400 0.10452500 1 H H5 1 0.33168600 0.33168600 0.89547500 1 H H6 1 0.72674100 0.49957900 0.61717300 1 H H7 1 0.50042100 0.27325900 0.38282700 1 H H8 1 0.27325900 0.50042100 0.38282700 1 H H9 1 0.49957900 0.72674100 0.61717300 1 H H10 1 0.13216200 0.13216200 0.91531600 1 H H11 1 0.86783800 0.86783800 0.08468400 1 H H12 1 0.91359500 0.68065000 0.29360900 1 H H13 1 0.31935000 0.08640500 0.70639100 1 H H14 1 0.08640500 0.31935000 0.70639100 1 H H15 1 0.68065000 0.91359500 0.29360900 1 H H16 1 0.93427500 0.93427500 0.23289500 1 H H17 1 0.06572500 0.06572500 0.76710500 1 N N18 1 0.38722100 0.38722100 0.30423600 1 N N19 1 0.61277900 0.61277900 0.69576400 1 N N20 1 0.15039100 0.15039100 0.77230100 1 N N21 1 0.84960900 0.84960900 0.22769900 1 O O22 1 0.10334200 0.10334200 0.14438100 1 O O23 1 0.89665800 0.89665800 0.85561900 1 O O24 1 0.03329100 0.62266500 0.61345400 1 O O25 1 0.37733500 0.96670900 0.38654600 1 O O26 1 0.96670900 0.37733500 0.38654600 1 O O27 1 0.62266500 0.03329100 0.61345400 1 O O28 1 0.35436200 0.35436200 0.99853600 1 O O29 1 0.64563800 0.64563800 0.00146400 1 " 24067,mp-24067,False,0.10528638312499172,-1.770479918125,1998,"# generated using pymatgen data_V3H4NO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58215500 _cell_length_b 5.09855300 _cell_length_c 8.05296867 _cell_angle_alpha 83.56886832 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3H4NO8 _chemical_formula_sum 'V6 H8 N2 O16' _cell_volume 350.15291079 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.25000000 0.42299800 0.42665300 1 V V1 1 0.75000000 0.57700200 0.57334700 1 V V2 1 0.05499600 0.93789200 0.32038700 1 V V3 1 0.55499600 0.06210800 0.67961300 1 V V4 1 0.94500400 0.06210800 0.67961300 1 V V5 1 0.44500400 0.93789200 0.32038700 1 H H6 1 0.34644100 0.54467400 0.87373600 1 H H7 1 0.84644100 0.45532600 0.12626400 1 H H8 1 0.65355900 0.45532600 0.12626400 1 H H9 1 0.15355900 0.54467400 0.87373600 1 H H10 1 0.75000000 0.49974300 0.94325700 1 H H11 1 0.25000000 0.50025700 0.05674300 1 H H12 1 0.75000000 0.74267900 0.06876300 1 H H13 1 0.25000000 0.25732100 0.93123700 1 N N14 1 0.25000000 0.45876500 0.93422300 1 N N15 1 0.75000000 0.54123500 0.06577700 1 O O16 1 0.56313100 0.06440200 0.17377500 1 O O17 1 0.25000000 0.61009900 0.57759100 1 O O18 1 0.06313100 0.93559800 0.82622500 1 O O19 1 0.89904500 0.38993400 0.72304200 1 O O20 1 0.60095500 0.38993400 0.72304200 1 O O21 1 0.10095500 0.61006600 0.27695800 1 O O22 1 0.75000000 0.38990100 0.42240900 1 O O23 1 0.08793800 0.17933300 0.49488200 1 O O24 1 0.41206200 0.17933300 0.49488200 1 O O25 1 0.91206200 0.82066700 0.50511800 1 O O26 1 0.25000000 0.07928600 0.24928100 1 O O27 1 0.75000000 0.92071400 0.75071900 1 O O28 1 0.43686900 0.93559800 0.82622500 1 O O29 1 0.93686900 0.06440200 0.17377500 1 O O30 1 0.39904500 0.61006600 0.27695800 1 O O31 1 0.58793800 0.82066700 0.50511800 1 " 24066,mp-24066,False,0.0,-2.4598811291666665,1998,"# generated using pymatgen data_SrHClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18258537 _cell_length_b 4.18258537 _cell_length_c 10.07966500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999001 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHClO _chemical_formula_sum 'Sr2 H2 Cl2 O2' _cell_volume 152.70962180 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666700 0.33333300 0.19722400 1 Sr Sr1 1 0.33333300 0.66666700 0.69722400 1 H H2 1 0.00000000 0.00000000 0.86025000 1 H H3 1 0.00000000 0.00000000 0.36025000 1 Cl Cl4 1 0.33333300 0.66666700 0.01061600 1 Cl Cl5 1 0.66666700 0.33333300 0.51061600 1 O O6 1 0.00000000 0.00000000 0.26341000 1 O O7 1 0.00000000 0.00000000 0.76341000 1 " 18012,mp-18012,False,0.02287059182928175,-2.267896959785534,1998,"# generated using pymatgen data_Na4Co7(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01306790 _cell_length_b 9.01306790 _cell_length_c 6.54024630 _cell_angle_alpha 80.72568802 _cell_angle_beta 80.72568802 _cell_angle_gamma 107.80473266 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Co7(PO4)6 _chemical_formula_sum 'Na4 Co7 P6 O24' _cell_volume 486.55911900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.05943300 0.05943300 0.47986800 1 Na Na1 1 0.67602200 0.67602200 0.55784400 1 Na Na2 1 0.52043400 0.29112700 0.51086500 1 Na Na3 1 0.29112700 0.52043400 0.51086500 1 Co Co4 1 0.99662200 0.63950500 0.81767100 1 Co Co5 1 0.63950500 0.99662200 0.81767100 1 Co Co6 1 0.35689000 0.98444100 0.18427400 1 Co Co7 1 0.98444100 0.35689000 0.18427400 1 Co Co8 1 0.65239200 0.33741800 0.99794700 1 Co Co9 1 0.33741800 0.65239200 0.99794700 1 Co Co10 1 0.99498800 0.99498800 0.00359500 1 P P11 1 0.32055100 0.32055100 0.94341900 1 P P12 1 0.66673300 0.66673300 0.07740500 1 P P13 1 0.08020900 0.71447300 0.28972200 1 P P14 1 0.71447300 0.08020900 0.28972200 1 P P15 1 0.27800600 0.90345800 0.71137800 1 P P16 1 0.90345800 0.27800600 0.71137800 1 O O17 1 0.44166300 0.44166300 0.74946000 1 O O18 1 0.54784900 0.54784900 0.27288800 1 O O19 1 0.19489300 0.19489300 0.87415200 1 O O20 1 0.79482700 0.79482700 0.13959700 1 O O21 1 0.74749800 0.57592300 0.92816300 1 O O22 1 0.57592300 0.74749800 0.92816300 1 O O23 1 0.41353900 0.23777300 0.08457600 1 O O24 1 0.23777300 0.41353900 0.08457600 1 O O25 1 0.34243200 0.01616800 0.48985900 1 O O26 1 0.01616800 0.34243200 0.48985900 1 O O27 1 0.97214200 0.64984400 0.51301900 1 O O28 1 0.64984400 0.97214200 0.51301900 1 O O29 1 0.38737400 0.96636400 0.86374100 1 O O30 1 0.96636400 0.38737400 0.86374100 1 O O31 1 0.01626800 0.60690100 0.13626400 1 O O32 1 0.60690100 0.01626800 0.13626400 1 O O33 1 0.09796300 0.88820600 0.78372000 1 O O34 1 0.26001000 0.71980100 0.27062000 1 O O35 1 0.71980100 0.26001000 0.27062000 1 O O36 1 0.26779100 0.72363100 0.72557400 1 O O37 1 0.72363100 0.26779100 0.72557400 1 O O38 1 0.89692300 0.10421500 0.22004200 1 O O39 1 0.10421500 0.89692300 0.22004200 1 O O40 1 0.88820600 0.09796300 0.78372000 1 " 562767,mp-562767,False,0.012488124236112341,-2.0028076358812257,1998,"# generated using pymatgen data_Cs2Te(MoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50964222 _cell_length_b 7.50964222 _cell_length_c 12.64107000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000194 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Te(MoO4)3 _chemical_formula_sum 'Cs4 Te2 Mo6 O24' _cell_volume 617.38056309 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66666700 0.33333300 0.22900500 1 Cs Cs1 1 0.66666700 0.33333300 0.59694000 1 Cs Cs2 1 0.33333300 0.66666700 0.72900500 1 Cs Cs3 1 0.33333300 0.66666700 0.09694000 1 Te Te4 1 0.00000000 0.00000000 0.16219800 1 Te Te5 1 0.00000000 0.00000000 0.66219800 1 Mo Mo6 1 0.85968700 0.66187800 0.89545800 1 Mo Mo7 1 0.33812200 0.19780900 0.89545800 1 Mo Mo8 1 0.66187800 0.80219100 0.39545800 1 Mo Mo9 1 0.80219100 0.14031300 0.89545800 1 Mo Mo10 1 0.14031300 0.33812200 0.39545800 1 Mo Mo11 1 0.19780900 0.85968700 0.39545800 1 O O12 1 0.91093300 0.45488500 0.85836000 1 O O13 1 0.12385800 0.87442700 0.90576500 1 O O14 1 0.25990300 0.11707600 0.73211800 1 O O15 1 0.79875900 0.61278900 0.03068400 1 O O16 1 0.08906700 0.54511500 0.35836000 1 O O17 1 0.45604700 0.91093300 0.35836000 1 O O18 1 0.85717300 0.74009700 0.73211800 1 O O19 1 0.61278900 0.81403100 0.53068400 1 O O20 1 0.24943100 0.12385800 0.40576500 1 O O21 1 0.12557300 0.24943100 0.90576500 1 O O22 1 0.87614200 0.12557300 0.40576500 1 O O23 1 0.18596900 0.79875900 0.53068400 1 O O24 1 0.14282700 0.25990300 0.23211800 1 O O25 1 0.87442700 0.75056900 0.40576500 1 O O26 1 0.11707600 0.85717300 0.23211800 1 O O27 1 0.74009700 0.88292400 0.23211800 1 O O28 1 0.54511500 0.45604700 0.85836000 1 O O29 1 0.45488500 0.54395300 0.35836000 1 O O30 1 0.54395300 0.08906700 0.85836000 1 O O31 1 0.20124100 0.38721100 0.53068400 1 O O32 1 0.88292400 0.14282700 0.73211800 1 O O33 1 0.38721100 0.18596900 0.03068400 1 O O34 1 0.81403100 0.20124100 0.03068400 1 O O35 1 0.75056900 0.87614200 0.90576500 1 " 556894,mp-556894,False,0.0,-0.9021473143750001,1998,"# generated using pymatgen data_Rb2SbAuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03085100 _cell_length_b 7.40093500 _cell_length_c 20.51561200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2SbAuS4 _chemical_formula_sum 'Rb8 Sb4 Au4 S16' _cell_volume 1067.52722895 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.29592800 0.75000000 0.98785400 1 Rb Rb1 1 0.90030000 0.25000000 0.32910800 1 Rb Rb2 1 0.70407200 0.25000000 0.01214600 1 Rb Rb3 1 0.29592800 0.25000000 0.51214600 1 Rb Rb4 1 0.09970000 0.75000000 0.67089200 1 Rb Rb5 1 0.09970000 0.25000000 0.82910800 1 Rb Rb6 1 0.70407200 0.75000000 0.48785400 1 Rb Rb7 1 0.90030000 0.75000000 0.17089200 1 Sb Sb8 1 0.79210100 0.75000000 0.88904900 1 Sb Sb9 1 0.79210100 0.25000000 0.61095100 1 Sb Sb10 1 0.20789900 0.25000000 0.11095100 1 Sb Sb11 1 0.20789900 0.75000000 0.38904900 1 Au Au12 1 0.60971400 0.00000000 0.75000000 1 Au Au13 1 0.39028600 0.00000000 0.25000000 1 Au Au14 1 0.60971400 0.50000000 0.75000000 1 Au Au15 1 0.39028600 0.50000000 0.25000000 1 S S16 1 0.61117800 0.51676900 0.63750600 1 S S17 1 0.79805100 0.25000000 0.49694100 1 S S18 1 0.38882200 0.01676900 0.36249400 1 S S19 1 0.08980700 0.25000000 0.66094700 1 S S20 1 0.61117800 0.98323100 0.63750600 1 S S21 1 0.61117800 0.48323100 0.86249400 1 S S22 1 0.20194900 0.25000000 0.99694100 1 S S23 1 0.91019300 0.25000000 0.16094700 1 S S24 1 0.20194900 0.75000000 0.50305900 1 S S25 1 0.38882200 0.48323100 0.36249400 1 S S26 1 0.61117800 0.01676900 0.86249400 1 S S27 1 0.38882200 0.51676900 0.13750600 1 S S28 1 0.91019300 0.75000000 0.33905300 1 S S29 1 0.79805100 0.75000000 0.00305900 1 S S30 1 0.08980700 0.75000000 0.83905300 1 S S31 1 0.38882200 0.98323100 0.13750600 1 " 980949,mp-980949,False,0.0,-1.3190543730000002,1998,"# generated using pymatgen data_WCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08616609 _cell_length_b 7.08616609 _cell_length_c 8.51403499 _cell_angle_alpha 54.50319139 _cell_angle_beta 54.50319139 _cell_angle_gamma 54.77885193 _symmetry_Int_Tables_number 1 _chemical_formula_structural WCl4 _chemical_formula_sum 'W2 Cl8' _cell_volume 264.22028210 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.79530400 0.20469600 0.00000000 1 W W1 1 0.20469600 0.79530400 0.00000000 1 Cl Cl2 1 0.67178100 0.67178100 0.85090300 1 Cl Cl3 1 0.20581800 0.20581800 0.82141700 1 Cl Cl4 1 0.78452700 0.25847200 0.71011500 1 Cl Cl5 1 0.25847200 0.78452700 0.71011500 1 Cl Cl6 1 0.74152800 0.21547300 0.28988500 1 Cl Cl7 1 0.21547300 0.74152800 0.28988500 1 Cl Cl8 1 0.79418200 0.79418200 0.17858300 1 Cl Cl9 1 0.32821900 0.32821900 0.14909700 1 " 766026,mp-766026,False,0.01725812647727487,-0.8296161715340915,1998,"# generated using pymatgen data_RbCuSb2H2Se4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11704200 _cell_length_b 11.36635800 _cell_length_c 21.42183100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCuSb2H2Se4O _chemical_formula_sum 'Rb4 Cu4 Sb8 H8 Se16 O4' _cell_volume 1002.45114657 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.15344500 0.58080700 1 Rb Rb1 1 0.25000000 0.34655500 0.08080700 1 Rb Rb2 1 0.75000000 0.65344500 0.91919300 1 Rb Rb3 1 0.25000000 0.84655500 0.41919300 1 Cu Cu4 1 0.75000000 0.09373500 0.77420000 1 Cu Cu5 1 0.25000000 0.40626500 0.27420000 1 Cu Cu6 1 0.75000000 0.59373500 0.72580000 1 Cu Cu7 1 0.25000000 0.90626500 0.22580000 1 Sb Sb8 1 0.25000000 0.03420600 0.91838000 1 Sb Sb9 1 0.75000000 0.13768400 0.26209900 1 Sb Sb10 1 0.25000000 0.36231600 0.76209900 1 Sb Sb11 1 0.75000000 0.46579400 0.41838000 1 Sb Sb12 1 0.25000000 0.53420600 0.58162000 1 Sb Sb13 1 0.75000000 0.63768400 0.23790100 1 Sb Sb14 1 0.25000000 0.86231600 0.73790100 1 Sb Sb15 1 0.75000000 0.96579400 0.08162000 1 H H16 1 0.56659200 0.09617900 0.42816000 1 H H17 1 0.93340800 0.09617900 0.42816000 1 H H18 1 0.06659200 0.40382100 0.92816000 1 H H19 1 0.43340800 0.40382100 0.92816000 1 H H20 1 0.56659200 0.59617900 0.07184000 1 H H21 1 0.93340800 0.59617900 0.07184000 1 H H22 1 0.06659200 0.90382100 0.57184000 1 H H23 1 0.43340800 0.90382100 0.57184000 1 Se Se24 1 0.25000000 0.08601000 0.70923800 1 Se Se25 1 0.25000000 0.07496100 0.15208700 1 Se Se26 1 0.75000000 0.13997400 0.00089900 1 Se Se27 1 0.25000000 0.21393900 0.33817200 1 Se Se28 1 0.75000000 0.28606100 0.83817200 1 Se Se29 1 0.25000000 0.36002600 0.50089900 1 Se Se30 1 0.75000000 0.42503900 0.65208700 1 Se Se31 1 0.75000000 0.41399000 0.20923800 1 Se Se32 1 0.25000000 0.58601000 0.79076200 1 Se Se33 1 0.25000000 0.57496100 0.34791300 1 Se Se34 1 0.75000000 0.63997400 0.49910100 1 Se Se35 1 0.25000000 0.71393900 0.16182800 1 Se Se36 1 0.75000000 0.78606100 0.66182800 1 Se Se37 1 0.25000000 0.86002600 0.99910100 1 Se Se38 1 0.75000000 0.92503900 0.84791300 1 Se Se39 1 0.75000000 0.91399000 0.29076200 1 O O40 1 0.75000000 0.05919000 0.45010700 1 O O41 1 0.25000000 0.44081000 0.95010700 1 O O42 1 0.75000000 0.55919000 0.04989300 1 O O43 1 0.25000000 0.94081000 0.54989300 1 " 562667,mp-562667,False,0.16402046488095134,-0.32390556678571564,1998,"# generated using pymatgen data_Ag3N5O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38748687 _cell_length_b 7.38748687 _cell_length_c 9.32769600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 130.66298577 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3N5O6 _chemical_formula_sum 'Ag6 N10 O12' _cell_volume 386.14921757 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.57649000 0.57649000 0.04418100 1 Ag Ag1 1 0.77554500 0.04797300 0.60632400 1 Ag Ag2 1 0.42351000 0.42351000 0.54418100 1 Ag Ag3 1 0.22445500 0.95202700 0.10632400 1 Ag Ag4 1 0.04797300 0.77554500 0.60632400 1 Ag Ag5 1 0.95202700 0.22445500 0.10632400 1 N N6 1 0.18178300 0.18178300 0.83346000 1 N N7 1 0.43437100 0.83069100 0.87615800 1 N N8 1 0.56562900 0.16930900 0.37615800 1 N N9 1 0.81821700 0.81821700 0.33346000 1 N N10 1 0.85228300 0.85228300 0.20808300 1 N N11 1 0.78791200 0.78791200 0.45949600 1 N N12 1 0.21208800 0.21208800 0.95949600 1 N N13 1 0.16930900 0.56562900 0.37615800 1 N N14 1 0.14771700 0.14771700 0.70808300 1 N N15 1 0.83069100 0.43437100 0.87615800 1 O O16 1 0.37345900 0.77344600 0.00822100 1 O O17 1 0.44277700 0.21575500 0.31934100 1 O O18 1 0.06741000 0.62226000 0.30694000 1 O O19 1 0.21575500 0.44277700 0.31934100 1 O O20 1 0.62654100 0.22655400 0.50822100 1 O O21 1 0.78424500 0.55722300 0.81934100 1 O O22 1 0.93259000 0.37774000 0.80694000 1 O O23 1 0.77344600 0.37345900 0.00822100 1 O O24 1 0.37774000 0.93259000 0.80694000 1 O O25 1 0.55722300 0.78424500 0.81934100 1 O O26 1 0.22655400 0.62654100 0.50822100 1 O O27 1 0.62226000 0.06741000 0.30694000 1 " 1204067,mp-1204067,False,0.5635057225396842,-1.9301020647619045,1998,"# generated using pymatgen data_Al2CoP3NO14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33208477 _cell_length_b 8.33208477 _cell_length_c 8.93467767 _cell_angle_alpha 74.73854451 _cell_angle_beta 74.73854451 _cell_angle_gamma 76.86171621 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2CoP3NO14 _chemical_formula_sum 'Al4 Co2 P6 N2 O28' _cell_volume 568.91955764 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.24681300 0.40145800 0.57491900 1 Al Al1 1 0.59854200 0.75318700 0.92508100 1 Al Al2 1 0.75318700 0.59854200 0.42508100 1 Al Al3 1 0.40145800 0.24681300 0.07491900 1 Co Co4 1 0.21501500 0.78498500 0.75000000 1 Co Co5 1 0.78498500 0.21501500 0.25000000 1 P P6 1 0.34001500 0.08064900 0.83209600 1 P P7 1 0.91935100 0.65998500 0.66790400 1 P P8 1 0.65998500 0.91935100 0.16790400 1 P P9 1 0.08064900 0.34001500 0.33209600 1 P P10 1 0.49131100 0.50868900 0.75000000 1 P P11 1 0.50868900 0.49131100 0.25000000 1 N N12 1 0.13927600 0.86072400 0.25000000 1 N N13 1 0.86072400 0.13927600 0.75000000 1 O O14 1 0.36242000 0.21141500 0.67339900 1 O O15 1 0.78858500 0.63758000 0.82660100 1 O O16 1 0.63758000 0.78858500 0.32660100 1 O O17 1 0.21141500 0.36242000 0.17339900 1 O O18 1 0.50755000 0.96179900 0.84148700 1 O O19 1 0.03820100 0.49245000 0.65851300 1 O O20 1 0.49245000 0.03820100 0.15851300 1 O O21 1 0.96179900 0.50755000 0.34148700 1 O O22 1 0.27522300 0.16767700 0.97207800 1 O O23 1 0.83232300 0.72477700 0.52792200 1 O O24 1 0.72477700 0.83232300 0.02792200 1 O O25 1 0.16767700 0.27522300 0.47207800 1 O O26 1 0.32070200 0.53255300 0.69718400 1 O O27 1 0.46744700 0.67929800 0.80281600 1 O O28 1 0.67929800 0.46744700 0.30281600 1 O O29 1 0.53255300 0.32070200 0.19718400 1 O O30 1 0.63950700 0.48683900 0.60979700 1 O O31 1 0.51316100 0.36049300 0.89020300 1 O O32 1 0.36049300 0.51316100 0.39020300 1 O O33 1 0.48683900 0.63950700 0.10979700 1 O O34 1 0.20338500 0.97786300 0.83053800 1 O O35 1 0.02213700 0.79661500 0.66946200 1 O O36 1 0.79661500 0.02213700 0.16946200 1 O O37 1 0.97786300 0.20338500 0.33053800 1 O O38 1 0.30489300 0.89413400 0.53783900 1 O O39 1 0.10586600 0.69510700 0.96216100 1 O O40 1 0.69510700 0.10586600 0.46216100 1 O O41 1 0.89413400 0.30489300 0.03783900 1 " 18134,mp-18134,False,0.0,-2.789365578636364,1998,"# generated using pymatgen data_Sr3YbRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82492494 _cell_length_b 6.82492494 _cell_length_c 6.82492420 _cell_angle_alpha 91.91760633 _cell_angle_beta 91.91760633 _cell_angle_gamma 91.91760626 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3YbRhO6 _chemical_formula_sum 'Sr6 Yb2 Rh2 O12' _cell_volume 317.35591635 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.38515800 0.11484200 0.75000000 1 Sr Sr1 1 0.11484200 0.75000000 0.38515800 1 Sr Sr2 1 0.75000000 0.38515800 0.11484200 1 Sr Sr3 1 0.61484200 0.88515800 0.25000000 1 Sr Sr4 1 0.25000000 0.61484200 0.88515800 1 Sr Sr5 1 0.88515800 0.25000000 0.61484200 1 Yb Yb6 1 0.25000000 0.25000000 0.25000000 1 Yb Yb7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.08348500 0.28644000 0.95152200 1 O O11 1 0.95152200 0.08348500 0.28644000 1 O O12 1 0.28644000 0.95152200 0.08348500 1 O O13 1 0.41651500 0.54847800 0.21356000 1 O O14 1 0.21356000 0.41651500 0.54847800 1 O O15 1 0.54847800 0.21356000 0.41651500 1 O O16 1 0.91651500 0.71356000 0.04847800 1 O O17 1 0.04847800 0.91651500 0.71356000 1 O O18 1 0.71356000 0.04847800 0.91651500 1 O O19 1 0.58348500 0.45152200 0.78644000 1 O O20 1 0.45152200 0.78644000 0.58348500 1 O O21 1 0.78644000 0.58348500 0.45152200 1 " 1542038,mp-1542038,False,0.0,-0.9688896179924569,1998,"# generated using pymatgen data_CsSnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21448184 _cell_length_b 8.11715914 _cell_length_c 8.11377792 _cell_angle_alpha 102.65006054 _cell_angle_beta 113.74030089 _cell_angle_gamma 106.49861583 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSnSe3 _chemical_formula_sum 'Cs2 Sn2 Se6' _cell_volume 385.79052633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.22233900 0.18724600 0.84960800 1 Cs Cs1 1 0.77766100 0.81275400 0.15039200 1 Sn Sn2 1 0.21905300 0.50667800 0.42727000 1 Sn Sn3 1 0.78094800 0.49332200 0.57273000 1 Se Se4 1 0.66113600 0.76230500 0.56854500 1 Se Se5 1 0.18973900 0.60154600 0.13073200 1 Se Se6 1 0.33886400 0.23769500 0.43145500 1 Se Se7 1 0.22450000 0.70376400 0.72785900 1 Se Se8 1 0.77550000 0.29623600 0.27214100 1 Se Se9 1 0.81026100 0.39845400 0.86926800 1 " 1196364,mp-1196364,False,0.37311568942982554,-0.7037891432236838,1998,"# generated using pymatgen data_RbH18RuN6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39914652 _cell_length_b 7.39914652 _cell_length_c 10.20440201 _cell_angle_alpha 68.74331457 _cell_angle_beta 68.74331457 _cell_angle_gamma 59.99999537 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbH18RuN6(ClO2)4 _chemical_formula_sum 'Rb1 H18 Ru1 N6 Cl4 O8' _cell_volume 439.38138354 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.57505900 0.18155300 0.06183600 1 H H2 1 0.18155300 0.18155300 0.06183600 1 H H3 1 0.18155300 0.57505900 0.06183600 1 H H4 1 0.42494100 0.81844700 0.93816400 1 H H5 1 0.81844700 0.81844700 0.93816400 1 H H6 1 0.81844700 0.42494100 0.93816400 1 H H7 1 0.64746900 0.96873200 0.19417000 1 H H8 1 0.96873200 0.18962900 0.19417000 1 H H9 1 0.18962900 0.64746900 0.19417000 1 H H10 1 0.64746900 0.18962900 0.19417000 1 H H11 1 0.18962900 0.96873200 0.19417000 1 H H12 1 0.96873200 0.64746900 0.19417000 1 H H13 1 0.35253100 0.03126800 0.80583000 1 H H14 1 0.03126800 0.81037100 0.80583000 1 H H15 1 0.81037100 0.35253100 0.80583000 1 H H16 1 0.35253100 0.81037100 0.80583000 1 H H17 1 0.81037100 0.03126800 0.80583000 1 H H18 1 0.03126800 0.35253100 0.80583000 1 Ru Ru19 1 0.00000000 0.00000000 0.00000000 1 N N20 1 0.68347500 0.09430000 0.12792500 1 N N21 1 0.09430000 0.09430000 0.12792500 1 N N22 1 0.09430000 0.68347500 0.12792500 1 N N23 1 0.31652500 0.90570000 0.87207500 1 N N24 1 0.90570000 0.90570000 0.87207500 1 N N25 1 0.90570000 0.31652500 0.87207500 1 Cl Cl26 1 0.36996800 0.36996800 0.89009600 1 Cl Cl27 1 0.63003200 0.63003200 0.10990400 1 Cl Cl28 1 0.18684800 0.18684800 0.43945700 1 Cl Cl29 1 0.81315200 0.81315200 0.56054300 1 O O30 1 0.13443000 0.13443000 0.59671100 1 O O31 1 0.86557000 0.86557000 0.40328900 1 O O32 1 0.98939900 0.31241800 0.38576600 1 O O33 1 0.31241800 0.31241800 0.38576600 1 O O34 1 0.31241800 0.98939900 0.38576600 1 O O35 1 0.01060100 0.68758200 0.61423400 1 O O36 1 0.68758200 0.68758200 0.61423400 1 O O37 1 0.68758200 0.01060100 0.61423400 1 " 1190645,mp-1190645,False,1.189231911590908,-0.17030775068181858,1998,"# generated using pymatgen data_GeN3F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.54659300 _cell_length_b 8.54659300 _cell_length_c 5.57054500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeN3F7 _chemical_formula_sum 'Ge2 N6 F14' _cell_volume 406.89629224 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.50000000 0.00000000 1 Ge Ge1 1 0.50000000 0.00000000 0.00000000 1 N N2 1 0.50000000 0.50000000 0.00000000 1 N N3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.22692300 0.72692300 0.50000000 1 N N5 1 0.77307700 0.27307700 0.50000000 1 N N6 1 0.27307700 0.22692300 0.50000000 1 N N7 1 0.72692300 0.77307700 0.50000000 1 F F8 1 0.50000000 0.50000000 0.50000000 1 F F9 1 0.00000000 0.00000000 0.50000000 1 F F10 1 0.34607300 0.84607300 0.00000000 1 F F11 1 0.65392700 0.15392700 0.00000000 1 F F12 1 0.15392700 0.34607300 0.00000000 1 F F13 1 0.84607300 0.65392700 0.00000000 1 F F14 1 0.15459800 0.65459800 0.69493800 1 F F15 1 0.84540200 0.34540200 0.69493800 1 F F16 1 0.34540200 0.15459800 0.69493800 1 F F17 1 0.65459800 0.84540200 0.69493800 1 F F18 1 0.84540200 0.34540200 0.30506200 1 F F19 1 0.15459800 0.65459800 0.30506200 1 F F20 1 0.65459800 0.84540200 0.30506200 1 F F21 1 0.34540200 0.15459800 0.30506200 1 " 18105,mp-18105,False,0.0,-0.7166613610787831,1998,"# generated using pymatgen data_CsAgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92524700 _cell_length_b 9.49198400 _cell_length_c 14.46585900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAgSe4 _chemical_formula_sum 'Cs4 Ag4 Se16' _cell_volume 813.59390088 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.32161800 0.56459200 0.66676100 1 Cs Cs1 1 0.82161800 0.93540800 0.33323900 1 Cs Cs2 1 0.67838200 0.06459200 0.83323900 1 Cs Cs3 1 0.17838200 0.43540800 0.16676100 1 Ag Ag4 1 0.54474500 0.12807400 0.55872800 1 Ag Ag5 1 0.04474500 0.37192600 0.44127200 1 Ag Ag6 1 0.45525500 0.62807400 0.94127200 1 Ag Ag7 1 0.95525500 0.87192600 0.05872800 1 Se Se8 1 0.88084500 0.29922400 0.60592000 1 Se Se9 1 0.38084500 0.20077600 0.39408000 1 Se Se10 1 0.11915500 0.79922400 0.89408000 1 Se Se11 1 0.61915500 0.70077600 0.10592000 1 Se Se12 1 0.14500500 0.12884300 0.66302600 1 Se Se13 1 0.64500500 0.37115700 0.33697400 1 Se Se14 1 0.85499500 0.62884300 0.83697400 1 Se Se15 1 0.35499500 0.87115700 0.16302600 1 Se Se16 1 0.80521000 0.12883100 0.09586500 1 Se Se17 1 0.30521000 0.37116900 0.90413500 1 Se Se18 1 0.19479000 0.62883100 0.40413500 1 Se Se19 1 0.69479000 0.87116900 0.59586500 1 Se Se20 1 0.41702500 0.07957100 0.06979500 1 Se Se21 1 0.91702500 0.42042900 0.93020500 1 Se Se22 1 0.58297500 0.57957100 0.43020500 1 Se Se23 1 0.08297500 0.92042900 0.56979500 1 " 627575,mp-627575,False,0.0,-1.869573775758621,1998,"# generated using pymatgen data_K4Zr6CBr18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.41163175 _cell_length_b 10.55862823 _cell_length_c 10.65754686 _cell_angle_alpha 118.50040841 _cell_angle_beta 100.01584694 _cell_angle_gamma 103.94940226 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Zr6CBr18 _chemical_formula_sum 'K4 Zr6 C1 Br18' _cell_volume 940.17079125 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.18613300 0.72413300 0.56395000 1 K K1 1 0.84746100 0.96164600 0.77291300 1 K K2 1 0.15253900 0.03835400 0.22708700 1 K K3 1 0.81386700 0.27586700 0.43605000 1 Zr Zr4 1 0.35308800 0.44474500 0.77423700 1 Zr Zr5 1 0.36397400 0.62378700 0.13040400 1 Zr Zr6 1 0.64267600 0.73455600 0.04447900 1 Zr Zr7 1 0.64691200 0.55525500 0.22576300 1 Zr Zr8 1 0.35732400 0.26544400 0.95552100 1 Zr Zr9 1 0.63602600 0.37621300 0.86959600 1 C C10 1 0.50000000 0.50000000 0.00000000 1 Br Br11 1 0.82213900 0.42255600 0.11059800 1 Br Br12 1 0.51414100 0.70568000 0.41062700 1 Br Br13 1 0.17688300 0.97480400 0.89922900 1 Br Br14 1 0.17786100 0.57744400 0.88940200 1 Br Br15 1 0.83043500 0.83539400 0.31284000 1 Br Br16 1 0.50339100 0.29473100 0.21021300 1 Br Br17 1 0.79916200 0.22320500 0.71018400 1 Br Br18 1 0.16956500 0.16460600 0.68716000 1 Br Br19 1 0.50750200 0.91178100 0.19831400 1 Br Br20 1 0.81898100 0.62865200 0.90251800 1 Br Br21 1 0.20083800 0.77679500 0.28981600 1 Br Br22 1 0.16608300 0.37841700 0.49584400 1 Br Br23 1 0.49660900 0.70526900 0.78978700 1 Br Br24 1 0.82311700 0.02519600 0.10077100 1 Br Br25 1 0.48585900 0.29432000 0.58937300 1 Br Br26 1 0.18101900 0.37134800 0.09748200 1 Br Br27 1 0.83391700 0.62158300 0.50415600 1 Br Br28 1 0.49249800 0.08821900 0.80168600 1 " 558536,mp-558536,False,0.012663024999998829,-0.8976195337500001,1998,"# generated using pymatgen data_RbCdAuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91933700 _cell_length_b 6.96972000 _cell_length_c 13.96045200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCdAuS2 _chemical_formula_sum 'Rb4 Cd4 Au4 S8' _cell_volume 575.95410357 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.72269400 0.75000000 0.00000000 1 Rb Rb1 1 0.72269400 0.25000000 0.50000000 1 Rb Rb2 1 0.27730600 0.75000000 0.50000000 1 Rb Rb3 1 0.27730600 0.25000000 0.00000000 1 Cd Cd4 1 0.00000000 0.56241500 0.75000000 1 Cd Cd5 1 0.00000000 0.06241500 0.75000000 1 Cd Cd6 1 0.00000000 0.93758500 0.25000000 1 Cd Cd7 1 0.00000000 0.43758500 0.25000000 1 Au Au8 1 0.50000000 0.31587200 0.75000000 1 Au Au9 1 0.50000000 0.68412800 0.25000000 1 Au Au10 1 0.50000000 0.81587200 0.75000000 1 Au Au11 1 0.50000000 0.18412800 0.25000000 1 S S12 1 0.79509100 0.31517200 0.86121100 1 S S13 1 0.79509100 0.68482800 0.36121100 1 S S14 1 0.20490900 0.31517200 0.63878900 1 S S15 1 0.79509100 0.81517200 0.63878900 1 S S16 1 0.20490900 0.18482800 0.36121100 1 S S17 1 0.20490900 0.68482800 0.13878900 1 S S18 1 0.79509100 0.18482800 0.13878900 1 S S19 1 0.20490900 0.81517200 0.86121100 1 " 4647,mp-4647,False,0.012114801176472234,-0.6242128566507349,1998,"# generated using pymatgen data_K3(Cu4Se3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.22750883 _cell_length_b 9.22750883 _cell_length_c 10.12313235 _cell_angle_alpha 75.13046743 _cell_angle_beta 75.13046743 _cell_angle_gamma 24.94946025 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3(Cu4Se3)2 _chemical_formula_sum 'K3 Cu8 Se6' _cell_volume 350.80572461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.69065700 0.69065700 0.69904400 1 K K1 1 0.50000000 0.50000000 0.00000000 1 K K2 1 0.30934300 0.30934300 0.30095600 1 Cu Cu3 1 0.10455200 0.10455200 0.21731600 1 Cu Cu4 1 0.51702400 0.51702400 0.36265400 1 Cu Cu5 1 0.89544800 0.89544800 0.78268400 1 Cu Cu6 1 0.07903000 0.07903000 0.47227500 1 Cu Cu7 1 0.92097000 0.92097000 0.52772500 1 Cu Cu8 1 0.69774200 0.69774200 0.08872400 1 Cu Cu9 1 0.48297600 0.48297600 0.63734600 1 Cu Cu10 1 0.30225800 0.30225800 0.91127600 1 Se Se11 1 0.03916200 0.03916200 0.71559700 1 Se Se12 1 0.65687200 0.65687200 0.35339500 1 Se Se13 1 0.34312800 0.34312800 0.64660500 1 Se Se14 1 0.96083800 0.96083800 0.28440300 1 Se Se15 1 0.84127100 0.84127100 0.02426300 1 Se Se16 1 0.15872900 0.15872900 0.97573700 1 " 562428,mp-562428,False,0.00975815505679023,-2.333591883106061,1998,"# generated using pymatgen data_ZnCoP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41778700 _cell_length_b 7.06567600 _cell_length_c 9.14607737 _cell_angle_alpha 66.78176812 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCoP2O7 _chemical_formula_sum 'Zn4 Co4 P8 O28' _cell_volume 499.92715803 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.94159300 0.69746200 0.18119900 1 Zn Zn1 1 0.44159300 0.30253800 0.31880100 1 Zn Zn2 1 0.55840700 0.69746200 0.68119900 1 Zn Zn3 1 0.05840700 0.30253800 0.81880100 1 Co Co4 1 0.07110900 0.23281700 0.39251400 1 Co Co5 1 0.92889100 0.76718300 0.60748600 1 Co Co6 1 0.57110900 0.76718300 0.10748600 1 Co Co7 1 0.42889100 0.23281700 0.89251400 1 P P8 1 0.73337700 0.05947400 0.75947400 1 P P9 1 0.22610600 0.53250300 0.03122200 1 P P10 1 0.76662300 0.05947400 0.25947400 1 P P11 1 0.27389400 0.53250300 0.53122200 1 P P12 1 0.23337700 0.94052600 0.74052600 1 P P13 1 0.72610600 0.46749700 0.46877800 1 P P14 1 0.77389400 0.46749700 0.96877800 1 P P15 1 0.26662300 0.94052600 0.24052600 1 O O16 1 0.17438200 0.74883400 0.89809800 1 O O17 1 0.60985900 0.10860400 0.31624900 1 O O18 1 0.89014100 0.10860400 0.81624900 1 O O19 1 0.38891600 0.55391800 0.10103900 1 O O20 1 0.82561800 0.25116600 0.10190200 1 O O21 1 0.09677200 0.97618900 0.62056400 1 O O22 1 0.61108400 0.44608200 0.89896100 1 O O23 1 0.09161600 0.48459900 0.15417800 1 O O24 1 0.26506400 0.37610100 0.45214300 1 O O25 1 0.90322800 0.02381100 0.37943600 1 O O26 1 0.40322800 0.97618900 0.12056400 1 O O27 1 0.75677100 0.88054900 0.20306500 1 O O28 1 0.25677100 0.11945100 0.29693500 1 O O29 1 0.32561800 0.74883400 0.39809800 1 O O30 1 0.59677200 0.02381100 0.87943600 1 O O31 1 0.10985900 0.89139600 0.18375100 1 O O32 1 0.24322900 0.11945100 0.79693500 1 O O33 1 0.90838400 0.51540100 0.84582200 1 O O34 1 0.23493600 0.37610100 0.95214300 1 O O35 1 0.76506400 0.62389900 0.04785700 1 O O36 1 0.88891600 0.44608200 0.39896100 1 O O37 1 0.40838400 0.48459900 0.65417800 1 O O38 1 0.59161600 0.51540100 0.34582200 1 O O39 1 0.39014100 0.89139600 0.68375100 1 O O40 1 0.74322900 0.88054900 0.70306500 1 O O41 1 0.11108400 0.55391800 0.60103900 1 O O42 1 0.73493600 0.62389900 0.54785700 1 O O43 1 0.67438200 0.25116600 0.60190200 1 " 1201580,mp-1201580,False,0.0,-0.836965205,1998,"# generated using pymatgen data_Yb5Ni19P12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.32772369 _cell_length_b 14.32772369 _cell_length_c 9.11201392 _cell_angle_alpha 76.27186122 _cell_angle_beta 76.27186122 _cell_angle_gamma 14.76651675 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb5Ni19P12 _chemical_formula_sum 'Yb5 Ni19 P12' _cell_volume 462.91445461 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Yb Yb1 1 0.92144500 0.92144500 0.68485500 1 Yb Yb2 1 0.07855500 0.07855500 0.31514500 1 Yb Yb3 1 0.67527700 0.67527700 0.73075700 1 Yb Yb4 1 0.32472300 0.32472300 0.26924300 1 Ni Ni5 1 0.50000000 0.50000000 0.50000000 1 Ni Ni6 1 0.28012300 0.28012300 0.00750500 1 Ni Ni7 1 0.71987700 0.71987700 0.99249500 1 Ni Ni8 1 0.34912200 0.34912200 0.59356500 1 Ni Ni9 1 0.65087800 0.65087800 0.40643500 1 Ni Ni10 1 0.25771300 0.25771300 0.59376900 1 Ni Ni11 1 0.74228700 0.74228700 0.40623100 1 Ni Ni12 1 0.15661100 0.15661100 0.01081900 1 Ni Ni13 1 0.84338900 0.84338900 0.98918100 1 Ni Ni14 1 0.02611600 0.02611600 0.66303400 1 Ni Ni15 1 0.97388400 0.97388400 0.33696600 1 Ni Ni16 1 0.41270700 0.41270700 0.95002000 1 Ni Ni17 1 0.58729300 0.58729300 0.04998000 1 Ni Ni18 1 0.56582100 0.56582100 0.79946100 1 Ni Ni19 1 0.43417900 0.43417900 0.20053900 1 Ni Ni20 1 0.11680500 0.11680500 0.61272200 1 Ni Ni21 1 0.88319500 0.88319500 0.38727800 1 Ni Ni22 1 0.79477100 0.79477100 0.77296900 1 Ni Ni23 1 0.20522900 0.20522900 0.22703100 1 P P24 1 0.23280100 0.23280100 0.84255700 1 P P25 1 0.76719900 0.76719900 0.15744300 1 P P26 1 0.34969300 0.34969300 0.83755500 1 P P27 1 0.65030700 0.65030700 0.16244500 1 P P28 1 0.10102200 0.10102200 0.87692600 1 P P29 1 0.89897800 0.89897800 0.12307400 1 P P30 1 0.80617000 0.80617000 0.51922800 1 P P31 1 0.19383000 0.19383000 0.48077200 1 P P32 1 0.48502800 0.48502800 0.77112300 1 P P33 1 0.51497200 0.51497200 0.22887700 1 P P34 1 0.57529600 0.57529600 0.55063800 1 P P35 1 0.42470400 0.42470400 0.44936200 1 " 1196047,mp-1196047,False,0.0,-2.251483958369254,1998,"# generated using pymatgen data_CsV2SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.10545100 _cell_length_b 5.70986000 _cell_length_c 10.33904674 _cell_angle_alpha 57.05574773 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsV2SbO8 _chemical_formula_sum 'Cs4 V8 Sb4 O32' _cell_volume 847.43424864 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.71789800 0.26681500 0.49557500 1 Cs Cs1 1 0.78210200 0.26681500 0.99557500 1 Cs Cs2 1 0.28210200 0.73318500 0.50442500 1 Cs Cs3 1 0.21789800 0.73318500 0.00442500 1 V V4 1 0.60703700 0.79688800 0.95827700 1 V V5 1 0.89296300 0.79688800 0.45827700 1 V V6 1 0.39296300 0.20311200 0.04172300 1 V V7 1 0.10703700 0.20311200 0.54172300 1 V V8 1 0.57481800 0.90480000 0.36425300 1 V V9 1 0.92518200 0.90480000 0.86425300 1 V V10 1 0.42518200 0.09520000 0.63574700 1 V V11 1 0.07481800 0.09520000 0.13574700 1 Sb Sb12 1 0.54745900 0.48264300 0.75876500 1 Sb Sb13 1 0.95254100 0.48264300 0.25876500 1 Sb Sb14 1 0.45254100 0.51735700 0.24123500 1 Sb Sb15 1 0.04745900 0.51735700 0.74123500 1 O O16 1 0.51405200 0.71165800 0.04501300 1 O O17 1 0.98594800 0.71165800 0.54501300 1 O O18 1 0.48594800 0.28834200 0.95498700 1 O O19 1 0.01405200 0.28834200 0.45498700 1 O O20 1 0.61501100 0.66952400 0.83317000 1 O O21 1 0.88498900 0.66952400 0.33317000 1 O O22 1 0.38498900 0.33047600 0.16683000 1 O O23 1 0.11501100 0.33047600 0.66683000 1 O O24 1 0.62458100 0.16933100 0.85033000 1 O O25 1 0.87541900 0.16933100 0.35033000 1 O O26 1 0.37541900 0.83066900 0.14967000 1 O O27 1 0.12458100 0.83066900 0.64967000 1 O O28 1 0.67901300 0.65784200 0.08314200 1 O O29 1 0.82098700 0.65784200 0.58314200 1 O O30 1 0.32098700 0.34215800 0.91685800 1 O O31 1 0.17901300 0.34215800 0.41685800 1 O O32 1 0.50958900 0.72328100 0.31851800 1 O O33 1 0.99041100 0.72328100 0.81851800 1 O O34 1 0.49041100 0.27671900 0.68148200 1 O O35 1 0.00958900 0.27671900 0.18148200 1 O O36 1 0.53301100 0.21668700 0.33345700 1 O O37 1 0.96698900 0.21668700 0.83345700 1 O O38 1 0.46698900 0.78331300 0.66654300 1 O O39 1 0.03301100 0.78331300 0.16654300 1 O O40 1 0.60712900 0.68369500 0.56168700 1 O O41 1 0.89287100 0.68369500 0.06168700 1 O O42 1 0.39287100 0.31630500 0.43831300 1 O O43 1 0.10712900 0.31630500 0.93831300 1 O O44 1 0.65609200 0.98042300 0.26399100 1 O O45 1 0.84390800 0.98042300 0.76399100 1 O O46 1 0.34390800 0.01957700 0.73600900 1 O O47 1 0.15609200 0.01957700 0.23600900 1 " 3288,mp-3288,False,0.0,-1.2713651057327588,1998,"# generated using pymatgen data_CsNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07636709 _cell_length_b 6.07636709 _cell_length_c 8.09620300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999009 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNO2 _chemical_formula_sum 'Cs3 N3 O6' _cell_volume 258.88093577 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.69064600 0.66666700 1 Cs Cs1 1 0.69064600 0.00000000 0.33333300 1 Cs Cs2 1 0.30935400 0.30935400 0.00000000 1 N N3 1 0.69137100 0.00000000 0.83333300 1 N N4 1 0.00000000 0.69137100 0.16666700 1 N N5 1 0.30862900 0.30862900 0.50000000 1 O O6 1 0.89805300 0.52800600 0.05165600 1 O O7 1 0.47199400 0.37004700 0.38498900 1 O O8 1 0.62995300 0.10194700 0.71832300 1 O O9 1 0.37004700 0.47199400 0.61501100 1 O O10 1 0.52800600 0.89805300 0.94834400 1 O O11 1 0.10194700 0.62995300 0.28167700 1 " 18048,mp-18048,False,0.0,-2.0007495202380947,1998,"# generated using pymatgen data_LiZnAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.86543341 _cell_length_b 8.86543341 _cell_length_c 8.86543301 _cell_angle_alpha 107.85188036 _cell_angle_beta 107.85188036 _cell_angle_gamma 107.85188779 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnAsO4 _chemical_formula_sum 'Li6 Zn6 As6 O24' _cell_volume 566.26469051 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.06651200 0.66550100 0.84140600 1 Li Li1 1 0.38052200 0.14650800 0.55136300 1 Li Li2 1 0.14650800 0.55136300 0.38052200 1 Li Li3 1 0.55136300 0.38052200 0.14650800 1 Li Li4 1 0.66550100 0.84140600 0.06651200 1 Li Li5 1 0.84140600 0.06651200 0.66550100 1 Zn Zn6 1 0.73973500 0.33485300 0.50516300 1 Zn Zn7 1 0.33485300 0.50516300 0.73973500 1 Zn Zn8 1 0.50516300 0.73973500 0.33485300 1 Zn Zn9 1 0.04320700 0.81792100 0.21948400 1 Zn Zn10 1 0.81792100 0.21948400 0.04320700 1 Zn Zn11 1 0.21948400 0.04320700 0.81792100 1 As As12 1 0.88818900 0.70867000 0.47998300 1 As As13 1 0.70867000 0.47998300 0.88818900 1 As As14 1 0.47998300 0.88818900 0.70867000 1 As As15 1 0.40305800 0.99441800 0.17789500 1 As As16 1 0.99441800 0.17789500 0.40305800 1 As As17 1 0.17789500 0.40305800 0.99441800 1 O O18 1 0.90684000 0.58184800 0.59186600 1 O O19 1 0.58184800 0.59186600 0.90684000 1 O O20 1 0.59186600 0.90684000 0.58184800 1 O O21 1 0.91380000 0.96433400 0.24844400 1 O O22 1 0.96433400 0.24844400 0.91380000 1 O O23 1 0.24844400 0.91380000 0.96433400 1 O O24 1 0.30745700 0.29399900 0.97505000 1 O O25 1 0.97505000 0.30745700 0.29399900 1 O O26 1 0.01246200 0.69193800 0.36543900 1 O O27 1 0.29399900 0.97505000 0.30745700 1 O O28 1 0.36543900 0.01246200 0.69193800 1 O O29 1 0.69193800 0.36543900 0.01246200 1 O O30 1 0.33567100 0.66969800 0.62813700 1 O O31 1 0.62813700 0.33567100 0.66969800 1 O O32 1 0.66969800 0.62813700 0.33567100 1 O O33 1 0.63489400 0.97076200 0.92356900 1 O O34 1 0.92356900 0.63489400 0.97076200 1 O O35 1 0.97076200 0.92356900 0.63489400 1 O O36 1 0.51946200 0.87133700 0.19013900 1 O O37 1 0.19013900 0.51946200 0.87133700 1 O O38 1 0.87133700 0.19013900 0.51946200 1 O O39 1 0.25918100 0.54651200 0.21407300 1 O O40 1 0.21407300 0.25918100 0.54651200 1 O O41 1 0.54651200 0.21407300 0.25918100 1 " 1196176,mp-1196176,False,0.17080595379999686,-1.176856815440001,1998,"# generated using pymatgen data_K2PrN5O17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.44012632 _cell_length_b 12.21490447 _cell_length_c 8.43704759 _cell_angle_alpha 71.43270685 _cell_angle_beta 68.55801550 _cell_angle_gamma 40.00927765 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PrN5O17 _chemical_formula_sum 'K4 Pr2 N10 O34' _cell_volume 765.61511298 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10696900 0.68739500 0.42766100 1 K K1 1 0.42766100 0.77797400 0.10696900 1 K K2 1 0.56260500 0.14303100 0.47202600 1 K K3 1 0.47202600 0.82233900 0.56260500 1 Pr Pr4 1 0.75586500 0.24413500 0.75586500 1 Pr Pr5 1 0.00586500 0.49413500 0.00586500 1 N N6 1 0.09061400 0.05937600 0.82749300 1 N N7 1 0.82749300 0.02251700 0.09061400 1 N N8 1 0.19062400 0.15938600 0.22748300 1 N N9 1 0.22748300 0.42250700 0.19062400 1 N N10 1 0.95419600 0.06433700 0.42372600 1 N N11 1 0.42372600 0.55774100 0.95419600 1 N N12 1 0.18566300 0.29580400 0.69225900 1 N N13 1 0.69225900 0.82627400 0.18566300 1 N N14 1 0.49566400 0.50433600 0.49566400 1 N N15 1 0.74566400 0.75433600 0.74566400 1 O O16 1 0.91517500 0.96039000 0.94402100 1 O O17 1 0.94402100 0.18041400 0.91517500 1 O O18 1 0.28961000 0.33482500 0.06958600 1 O O19 1 0.06958600 0.30597900 0.28961000 1 O O20 1 0.91398900 0.00467200 0.55798000 1 O O21 1 0.55798000 0.52336000 0.91398900 1 O O22 1 0.24532800 0.33601100 0.72664000 1 O O23 1 0.72664000 0.69202000 0.24532800 1 O O24 1 0.09372000 0.02499700 0.69685300 1 O O25 1 0.69685300 0.18442900 0.09372000 1 O O26 1 0.22500300 0.15628000 0.06557100 1 O O27 1 0.06557100 0.55314700 0.22500300 1 O O28 1 0.32019700 0.38277700 0.27172300 1 O O29 1 0.27172300 0.02530400 0.32019700 1 O O30 1 0.86722300 0.92980300 0.22469600 1 O O31 1 0.22469600 0.97827700 0.86722300 1 O O32 1 0.88444000 0.21111600 0.43069200 1 O O33 1 0.43069200 0.47375100 0.88444000 1 O O34 1 0.03888400 0.36556000 0.77624900 1 O O35 1 0.77624900 0.81930800 0.03888400 1 O O36 1 0.05646100 0.98045700 0.29609100 1 O O37 1 0.29609100 0.66699200 0.05646100 1 O O38 1 0.26954300 0.19353900 0.58300800 1 O O39 1 0.58300800 0.95390900 0.26954300 1 O O40 1 0.39478000 0.60522000 0.39478000 1 O O41 1 0.64478000 0.85522000 0.64478000 1 O O42 1 0.54337900 0.36491800 0.55311300 1 O O43 1 0.55311300 0.53858900 0.54337900 1 O O44 1 0.88508100 0.70662100 0.71141100 1 O O45 1 0.71141100 0.69688700 0.88508200 1 O O46 1 0.62196500 0.14063600 0.82663200 1 O O47 1 0.82663200 0.41076700 0.62196500 1 O O48 1 0.10936400 0.62803500 0.83923300 1 O O49 1 0.83923300 0.42336800 0.10936400 1 " 1198766,mp-1198766,False,0.20878046916666548,-0.8621714702182116,1998,"# generated using pymatgen data_MnSe2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99612500 _cell_length_b 8.60482389 _cell_length_c 15.91746298 _cell_angle_alpha 100.39662895 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSe2O9 _chemical_formula_sum 'Mn4 Se8 O36' _cell_volume 673.06923895 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.25474100 0.74749700 0.98926600 1 Mn Mn1 1 0.24525900 0.24749700 0.48926600 1 Mn Mn2 1 0.74525900 0.25250300 0.01073400 1 Mn Mn3 1 0.75474100 0.75250300 0.51073400 1 Se Se4 1 0.76053500 0.63595600 0.10691300 1 Se Se5 1 0.73946500 0.13595600 0.60691300 1 Se Se6 1 0.23946500 0.36404400 0.89308700 1 Se Se7 1 0.26053500 0.86404400 0.39308700 1 Se Se8 1 0.24190300 0.11173200 0.11762700 1 Se Se9 1 0.25809700 0.61173200 0.61762700 1 Se Se10 1 0.75809700 0.88826800 0.88237300 1 Se Se11 1 0.74190300 0.38826800 0.38237300 1 O O12 1 0.58135000 0.76123500 0.05668100 1 O O13 1 0.91865000 0.26123500 0.55668100 1 O O14 1 0.41865000 0.23876500 0.94331900 1 O O15 1 0.08135000 0.73876500 0.44331900 1 O O16 1 0.07839800 0.62682800 0.06563100 1 O O17 1 0.42160200 0.12682800 0.56563100 1 O O18 1 0.92160200 0.37317200 0.93436900 1 O O19 1 0.57839800 0.87317200 0.43436900 1 O O20 1 0.62670100 0.45126900 0.08315000 1 O O21 1 0.87329900 0.95126900 0.58315000 1 O O22 1 0.37329900 0.54873100 0.91685000 1 O O23 1 0.12670100 0.04873100 0.41685000 1 O O24 1 0.76224100 0.69829100 0.20939900 1 O O25 1 0.73775900 0.19829100 0.70939900 1 O O26 1 0.23775900 0.30170900 0.79060100 1 O O27 1 0.26224100 0.80170900 0.29060100 1 O O28 1 0.56731800 0.13370400 0.08842600 1 O O29 1 0.93268200 0.63370400 0.58842600 1 O O30 1 0.43268200 0.86629600 0.91157400 1 O O31 1 0.06731800 0.36629600 0.41157400 1 O O32 1 0.05691300 0.25853300 0.08648300 1 O O33 1 0.44308700 0.75853300 0.58648300 1 O O34 1 0.94308700 0.74146700 0.91351700 1 O O35 1 0.55691300 0.24146700 0.41351700 1 O O36 1 0.11896900 0.93661700 0.06524300 1 O O37 1 0.38103100 0.43661700 0.56524300 1 O O38 1 0.88103100 0.06338300 0.93475700 1 O O39 1 0.61896900 0.56338300 0.43475700 1 O O40 1 0.22933600 0.12127800 0.22055900 1 O O41 1 0.27066400 0.62127800 0.72055900 1 O O42 1 0.77066400 0.87872200 0.77944100 1 O O43 1 0.72933600 0.37872200 0.27944100 1 O O44 1 0.79112400 0.99530700 0.25068200 1 O O45 1 0.70887600 0.49530700 0.75068200 1 O O46 1 0.20887600 0.00469300 0.74931800 1 O O47 1 0.29112400 0.50469300 0.24931800 1 " 3107,mp-3107,False,0.01604920318181957,-2.4292781255303026,1998,"# generated using pymatgen data_Ga3PO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15268493 _cell_length_b 5.15268493 _cell_length_c 5.15268520 _cell_angle_alpha 102.03470130 _cell_angle_beta 102.03470130 _cell_angle_gamma 102.03469881 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3PO7 _chemical_formula_sum 'Ga3 P1 O7' _cell_volume 126.23510727 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.97327900 0.58291200 0.58291200 1 Ga Ga1 1 0.58291200 0.58291200 0.97327900 1 Ga Ga2 1 0.58291200 0.97327900 0.58291200 1 P P3 1 0.12506000 0.12506000 0.12506000 1 O O4 1 0.97131900 0.29017500 0.29017500 1 O O5 1 0.73438400 0.73438400 0.35605400 1 O O6 1 0.35605400 0.73438400 0.73438400 1 O O7 1 0.29017500 0.29017500 0.97131900 1 O O8 1 0.29017500 0.97131900 0.29017500 1 O O9 1 0.89087900 0.89087900 0.89087900 1 O O10 1 0.73438400 0.35605400 0.73438400 1 " 558647,mp-558647,False,0.005441163333333776,-1.028228963617424,1998,"# generated using pymatgen data_Cu9Se4(Cl3O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32225027 _cell_length_b 8.28914673 _cell_length_c 11.95654833 _cell_angle_alpha 79.81930007 _cell_angle_beta 74.66961957 _cell_angle_gamma 67.58222426 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu9Se4(Cl3O7)2 _chemical_formula_sum 'Cu9 Se4 Cl6 O14' _cell_volume 556.60176609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.87837900 0.14945600 0.09378700 1 Cu Cu1 1 0.28911800 0.15649700 0.26526600 1 Cu Cu2 1 0.38445200 0.44631600 0.78478100 1 Cu Cu3 1 0.61554800 0.55368400 0.21521900 1 Cu Cu4 1 0.50000000 0.50000000 0.50000000 1 Cu Cu5 1 0.12162100 0.85054400 0.90621300 1 Cu Cu6 1 0.50000000 0.50000000 0.00000000 1 Cu Cu7 1 0.71088200 0.84350300 0.73473400 1 Cu Cu8 1 0.00000000 0.50000000 0.00000000 1 Se Se9 1 0.96055400 0.27372800 0.80516400 1 Se Se10 1 0.03944600 0.72627200 0.19483600 1 Se Se11 1 0.25407800 0.85408500 0.63775900 1 Se Se12 1 0.74592200 0.14591500 0.36224100 1 Cl Cl13 1 0.36711900 0.19541400 0.07034800 1 Cl Cl14 1 0.44874100 0.74132700 0.36119100 1 Cl Cl15 1 0.63288100 0.80458600 0.92965200 1 Cl Cl16 1 0.55125900 0.25867300 0.63880900 1 Cl Cl17 1 0.16394800 0.22508100 0.44702300 1 Cl Cl18 1 0.83605200 0.77491900 0.55297700 1 O O19 1 0.75861100 0.40367700 0.07910100 1 O O20 1 0.91938500 0.59397600 0.15420600 1 O O21 1 0.36851100 0.62737700 0.63560100 1 O O22 1 0.33243200 0.59397600 0.15420600 1 O O23 1 0.98415600 0.11088500 0.92080200 1 O O24 1 0.38088300 0.87804300 0.74598300 1 O O25 1 0.00490900 0.12195700 0.25401700 1 O O26 1 0.66756800 0.40602400 0.84579400 1 O O27 1 0.08061500 0.40602400 0.84579400 1 O O28 1 0.01584400 0.88911500 0.07919800 1 O O29 1 0.24138900 0.59632300 0.92089900 1 O O30 1 0.63148900 0.37262300 0.36439900 1 O O31 1 0.99509100 0.87804300 0.74598300 1 O O32 1 0.61911700 0.12195700 0.25401700 1 " 22734,mp-22734,False,0.009022378062496728,-2.9904948752500005,1998,"# generated using pymatgen data_HfPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89738700 _cell_length_b 8.24181300 _cell_length_c 11.78521800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfPbO3 _chemical_formula_sum 'Hf8 Pb8 O24' _cell_volume 572.82241646 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25721300 0.25040400 0.62387500 1 Hf Hf1 1 0.75721300 0.74959600 0.87612500 1 Hf Hf2 1 0.74278700 0.25040400 0.37612500 1 Hf Hf3 1 0.24278700 0.74959600 0.12387500 1 Hf Hf4 1 0.74278700 0.74959600 0.37612500 1 Hf Hf5 1 0.24278700 0.25040400 0.12387500 1 Hf Hf6 1 0.25721300 0.74959600 0.62387500 1 Hf Hf7 1 0.75721300 0.25040400 0.87612500 1 Pb Pb8 1 0.20536500 0.50000000 0.37541800 1 Pb Pb9 1 0.70536500 0.50000000 0.12458200 1 Pb Pb10 1 0.79463500 0.50000000 0.62458200 1 Pb Pb11 1 0.29463500 0.50000000 0.87541800 1 Pb Pb12 1 0.21004500 0.00000000 0.37010200 1 Pb Pb13 1 0.71004500 0.00000000 0.12989800 1 Pb Pb14 1 0.78995500 0.00000000 0.62989800 1 Pb Pb15 1 0.28995500 0.00000000 0.87010200 1 O O16 1 0.50000000 0.26994100 0.50000000 1 O O17 1 0.00000000 0.73005900 0.00000000 1 O O18 1 0.50000000 0.73005900 0.50000000 1 O O19 1 0.00000000 0.26994100 0.00000000 1 O O20 1 0.50000000 0.29086600 0.00000000 1 O O21 1 0.00000000 0.70913400 0.50000000 1 O O22 1 0.50000000 0.70913400 0.00000000 1 O O23 1 0.00000000 0.29086600 0.50000000 1 O O24 1 0.47481700 0.22197800 0.75919000 1 O O25 1 0.97481700 0.77802200 0.74081000 1 O O26 1 0.52518300 0.22197800 0.24081000 1 O O27 1 0.02518300 0.77802200 0.25919000 1 O O28 1 0.52518300 0.77802200 0.24081000 1 O O29 1 0.02518300 0.22197800 0.25919000 1 O O30 1 0.47481700 0.77802200 0.75919000 1 O O31 1 0.97481700 0.22197800 0.74081000 1 O O32 1 0.70997300 0.00000000 0.90206600 1 O O33 1 0.20997300 0.00000000 0.59793400 1 O O34 1 0.29002700 0.00000000 0.09793400 1 O O35 1 0.79002700 0.00000000 0.40206600 1 O O36 1 0.73120600 0.50000000 0.84637800 1 O O37 1 0.23120600 0.50000000 0.65362200 1 O O38 1 0.26879400 0.50000000 0.15362200 1 O O39 1 0.76879400 0.50000000 0.34637800 1 " 1198006,mp-1198006,False,0.05457105461538436,-1.3004507962179483,1998,"# generated using pymatgen data_TlCu2(AsO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.21128000 _cell_length_b 6.39191100 _cell_length_c 10.60198483 _cell_angle_alpha 81.86212419 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCu2(AsO4)2 _chemical_formula_sum 'Tl4 Cu8 As8 O32' _cell_volume 752.10367952 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.41557500 0.73058400 0.02262700 1 Tl Tl1 1 0.91557500 0.26941600 0.47737300 1 Tl Tl2 1 0.58442500 0.26941600 0.97737300 1 Tl Tl3 1 0.08442500 0.73058400 0.52262700 1 Cu Cu4 1 0.95652900 0.58951000 0.15795200 1 Cu Cu5 1 0.45652900 0.41049000 0.34204800 1 Cu Cu6 1 0.04347100 0.41049000 0.84204800 1 Cu Cu7 1 0.54347100 0.58951000 0.65795200 1 Cu Cu8 1 0.15601400 0.94287400 0.17767600 1 Cu Cu9 1 0.65601400 0.05712600 0.32232400 1 Cu Cu10 1 0.84398600 0.05712600 0.82232400 1 Cu Cu11 1 0.34398600 0.94287400 0.67767600 1 As As12 1 0.38706300 0.88230300 0.37645300 1 As As13 1 0.88706300 0.11769700 0.12354700 1 As As14 1 0.61293700 0.11769700 0.62354700 1 As As15 1 0.11293700 0.88230300 0.87645300 1 As As16 1 0.70770200 0.63216900 0.23666000 1 As As17 1 0.20770200 0.36783100 0.26334000 1 As As18 1 0.29229800 0.36783100 0.76334000 1 As As19 1 0.79229800 0.63216900 0.73666000 1 O O20 1 0.29646700 0.89084100 0.50594700 1 O O21 1 0.79646700 0.10915900 0.99405300 1 O O22 1 0.70353300 0.10915900 0.49405300 1 O O23 1 0.20353300 0.89084100 0.00594700 1 O O24 1 0.31484100 0.86795400 0.23493000 1 O O25 1 0.81484100 0.13204600 0.26507000 1 O O26 1 0.68515900 0.13204600 0.76507000 1 O O27 1 0.18515900 0.86795400 0.73493000 1 O O28 1 0.48450700 0.67113100 0.40247700 1 O O29 1 0.98450700 0.32886900 0.09752300 1 O O30 1 0.51549300 0.32886900 0.59752300 1 O O31 1 0.01549300 0.67113100 0.90247700 1 O O32 1 0.48604700 0.10150200 0.35584100 1 O O33 1 0.98604700 0.89849800 0.14415900 1 O O34 1 0.51395300 0.89849800 0.64415900 1 O O35 1 0.01395300 0.10150200 0.85584100 1 O O36 1 0.63179000 0.87162400 0.19754200 1 O O37 1 0.13179000 0.12837600 0.30245800 1 O O38 1 0.36821000 0.12837600 0.80245800 1 O O39 1 0.86821000 0.87162400 0.69754200 1 O O40 1 0.79670500 0.60298100 0.10328500 1 O O41 1 0.29670500 0.39701900 0.39671500 1 O O42 1 0.20329500 0.39701900 0.89671500 1 O O43 1 0.70329500 0.60298100 0.60328500 1 O O44 1 0.59998100 0.42973700 0.24389900 1 O O45 1 0.09998100 0.57026300 0.25610100 1 O O46 1 0.40001900 0.57026300 0.75610100 1 O O47 1 0.90001900 0.42973700 0.74389900 1 O O48 1 0.80507500 0.61391700 0.35975200 1 O O49 1 0.30507500 0.38608300 0.14024800 1 O O50 1 0.19492500 0.38608300 0.64024800 1 O O51 1 0.69492500 0.61391700 0.85975200 1 " 4796,mp-4796,False,0.0,-0.748113085,1998,"# generated using pymatgen data_GdScGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42327592 _cell_length_b 8.42327592 _cell_length_c 8.42327592 _cell_angle_alpha 150.67273822 _cell_angle_beta 150.67273822 _cell_angle_gamma 41.95478460 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdScGe _chemical_formula_sum 'Gd2 Sc2 Ge2' _cell_volume 143.03934692 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.67724600 0.67724600 0.00000000 1 Gd Gd1 1 0.32275400 0.32275400 0.00000000 1 Sc Sc2 1 0.50000000 0.00000000 0.50000000 1 Sc Sc3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.12581200 0.12581200 0.00000000 1 Ge Ge5 1 0.87418800 0.87418800 0.00000000 1 " 614964,mp-614964,False,0.05929179971940002,-2.0214090882142854,1998,"# generated using pymatgen data_Ba2PrCu3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97595500 _cell_length_b 3.97595500 _cell_length_c 11.72950400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2PrCu3O8 _chemical_formula_sum 'Ba2 Pr1 Cu3 O8' _cell_volume 185.42255816 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.83245400 1 Ba Ba1 1 0.00000000 0.00000000 0.16754600 1 Pr Pr2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.33981200 1 Cu Cu4 1 0.50000000 0.50000000 0.66018800 1 Cu Cu5 1 0.50000000 0.50000000 0.00000000 1 O O6 1 0.50000000 0.00000000 0.62930500 1 O O7 1 0.00000000 0.50000000 0.37069500 1 O O8 1 0.50000000 0.00000000 0.00000000 1 O O9 1 0.00000000 0.50000000 0.62930500 1 O O10 1 0.50000000 0.50000000 0.17092600 1 O O11 1 0.50000000 0.50000000 0.82907400 1 O O12 1 0.50000000 0.00000000 0.37069500 1 O O13 1 0.00000000 0.50000000 0.00000000 1 " 558827,mp-558827,False,0.3154385790460541,-1.8814638544736824,1998,"# generated using pymatgen data_Nd(MoO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36088285 _cell_length_b 8.36088285 _cell_length_c 8.36088285 _cell_angle_alpha 105.83998732 _cell_angle_beta 105.83998732 _cell_angle_gamma 117.00682002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(MoO2)6 _chemical_formula_sum 'Nd2 Mo12 O24' _cell_volume 444.00982407 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.79254000 0.79254000 0.00000000 1 Nd Nd1 1 0.20746000 0.20746000 0.00000000 1 Mo Mo2 1 0.81578200 0.33689300 0.15267500 1 Mo Mo3 1 0.00231400 0.15368400 0.47595900 1 Mo Mo4 1 0.33689300 0.18421800 0.52111000 1 Mo Mo5 1 0.15368400 0.67772500 0.15137000 1 Mo Mo6 1 0.18421800 0.66310700 0.84732500 1 Mo Mo7 1 0.52635500 0.00231400 0.84863000 1 Mo Mo8 1 0.66310700 0.81578200 0.47889000 1 Mo Mo9 1 0.67772500 0.52635500 0.52404100 1 Mo Mo10 1 0.84631600 0.32227500 0.84863000 1 Mo Mo11 1 0.99768600 0.84631600 0.52404100 1 Mo Mo12 1 0.47364500 0.99768600 0.15137000 1 Mo Mo13 1 0.32227500 0.47364500 0.47595900 1 O O14 1 0.50376700 0.20772700 0.04352700 1 O O15 1 0.16420000 0.46023900 0.95647300 1 O O16 1 0.83548900 0.12359400 0.62611400 1 O O17 1 0.12359400 0.49748000 0.28810500 1 O O18 1 0.83605600 0.53936400 0.37542000 1 O O19 1 0.46023900 0.50376700 0.29603900 1 O O20 1 0.46063600 0.83605600 0.29669200 1 O O21 1 0.49623300 0.79227300 0.95647300 1 O O22 1 0.49748000 0.20937500 0.37388600 1 O O23 1 0.87640600 0.50252000 0.71189500 1 O O24 1 0.12344500 0.15724200 0.28068700 1 O O25 1 0.15724200 0.87655500 0.03379800 1 O O26 1 0.79227300 0.83580000 0.29603900 1 O O27 1 0.83580000 0.53976100 0.04352700 1 O O28 1 0.16394400 0.46063600 0.62458000 1 O O29 1 0.53976100 0.49623300 0.70396100 1 O O30 1 0.20772700 0.16420000 0.70396100 1 O O31 1 0.87655500 0.84275800 0.71931300 1 O O32 1 0.50252000 0.79062500 0.62611400 1 O O33 1 0.20937500 0.83548900 0.71189500 1 O O34 1 0.53936400 0.16394400 0.70330800 1 O O35 1 0.79062500 0.16451100 0.28810500 1 O O36 1 0.84275800 0.12344500 0.96620200 1 O O37 1 0.16451100 0.87640600 0.37388600 1 " 558825,mp-558825,False,0.0,-2.1856527147465514,1998,"# generated using pymatgen data_K4Mn(MoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97391600 _cell_length_b 10.12784093 _cell_length_c 10.32354564 _cell_angle_alpha 92.82842553 _cell_angle_beta 106.86752942 _cell_angle_gamma 106.31582187 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Mn(MoO4)3 _chemical_formula_sum 'K8 Mn2 Mo6 O24' _cell_volume 757.90337255 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.77332200 0.23632400 0.27356800 1 K K1 1 0.25149300 0.47567100 0.02176500 1 K K2 1 0.65034500 0.56879800 0.38666600 1 K K3 1 0.74850700 0.52432900 0.97823500 1 K K4 1 0.50000000 0.00000000 0.50000000 1 K K5 1 0.22667800 0.76367600 0.72643200 1 K K6 1 0.00000000 0.00000000 0.50000000 1 K K7 1 0.34965500 0.43120200 0.61333400 1 Mn Mn8 1 0.16310400 0.87902700 0.05323700 1 Mn Mn9 1 0.83689600 0.12097300 0.94676300 1 Mo Mo10 1 0.61914800 0.84630800 0.11534600 1 Mo Mo11 1 0.12385100 0.64418900 0.31787400 1 Mo Mo12 1 0.76155400 0.80684600 0.75175400 1 Mo Mo13 1 0.38085200 0.15369200 0.88465400 1 Mo Mo14 1 0.23844600 0.19315400 0.24824600 1 Mo Mo15 1 0.87614900 0.35581100 0.68212600 1 O O16 1 0.60806200 0.15640800 0.99168900 1 O O17 1 0.55528100 0.68636300 0.76155000 1 O O18 1 0.30953600 0.57395000 0.37492200 1 O O19 1 0.88637200 0.30474100 0.85153300 1 O O20 1 0.44471900 0.31363700 0.23845000 1 O O21 1 0.39193800 0.84359200 0.00831100 1 O O22 1 0.96103800 0.77476000 0.87007700 1 O O23 1 0.15590600 0.78697400 0.44312400 1 O O24 1 0.69046400 0.42605000 0.62507800 1 O O25 1 0.91195900 0.51081800 0.29684300 1 O O26 1 0.79446700 0.92372500 0.03856000 1 O O27 1 0.11362800 0.69525900 0.14846700 1 O O28 1 0.84409400 0.21302600 0.55687600 1 O O29 1 0.61081600 0.66982800 0.13286000 1 O O30 1 0.03896200 0.22524000 0.12992300 1 O O31 1 0.74712200 0.98278800 0.76642100 1 O O32 1 0.20553300 0.07627500 0.96144000 1 O O33 1 0.25287800 0.01721200 0.23357900 1 O O34 1 0.08804100 0.48918200 0.70315700 1 O O35 1 0.32378500 0.05683100 0.71971900 1 O O36 1 0.21942100 0.21886500 0.41439400 1 O O37 1 0.38918400 0.33017200 0.86714000 1 O O38 1 0.78057900 0.78113500 0.58560600 1 O O39 1 0.67621500 0.94316900 0.28028100 1 " 622558,mp-622558,False,0.0009582242424217569,-2.4809940018181815,1998,"# generated using pymatgen data_DyFeGe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68055800 _cell_length_b 6.74204800 _cell_length_c 9.81920087 _cell_angle_alpha 79.40372364 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyFeGe2O7 _chemical_formula_sum 'Dy4 Fe4 Ge8 O28' _cell_volume 564.86655645 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.04261700 0.25011500 0.74739800 1 Dy Dy1 1 0.54261700 0.74988500 0.25260200 1 Dy Dy2 1 0.95738300 0.74988500 0.25260200 1 Dy Dy3 1 0.45738300 0.25011500 0.74739800 1 Fe Fe4 1 0.05514100 0.24856600 0.24858900 1 Fe Fe5 1 0.94485900 0.75143400 0.75141100 1 Fe Fe6 1 0.55514100 0.75143400 0.75141100 1 Fe Fe7 1 0.44485900 0.24856600 0.24858900 1 Ge Ge8 1 0.75000000 0.45393200 0.03328500 1 Ge Ge9 1 0.75000000 0.04821600 0.46939800 1 Ge Ge10 1 0.25000000 0.47739800 0.44601900 1 Ge Ge11 1 0.25000000 0.95178400 0.53060200 1 Ge Ge12 1 0.25000000 0.54606800 0.96671500 1 Ge Ge13 1 0.25000000 0.02048800 0.05024600 1 Ge Ge14 1 0.75000000 0.52260200 0.55398100 1 Ge Ge15 1 0.75000000 0.97951200 0.94975400 1 O O16 1 0.25000000 0.75064900 0.43421600 1 O O17 1 0.41463900 0.95781300 0.63822100 1 O O18 1 0.42667400 0.02773200 0.13995300 1 O O19 1 0.92726400 0.53239000 0.64061100 1 O O20 1 0.58573300 0.45965900 0.14112000 1 O O21 1 0.07332600 0.02773200 0.13995300 1 O O22 1 0.91463900 0.04218700 0.36177900 1 O O23 1 0.08573300 0.54034100 0.85888000 1 O O24 1 0.75000000 0.25296600 0.93825900 1 O O25 1 0.75000000 0.84900600 0.12077100 1 O O26 1 0.57332600 0.97226800 0.86004700 1 O O27 1 0.75000000 0.65669300 0.88609600 1 O O28 1 0.91426700 0.45965900 0.14112000 1 O O29 1 0.75000000 0.84905900 0.61897400 1 O O30 1 0.92667400 0.97226800 0.86004700 1 O O31 1 0.75000000 0.65653100 0.38403300 1 O O32 1 0.41426700 0.54034100 0.85888000 1 O O33 1 0.25000000 0.74703400 0.06174100 1 O O34 1 0.42726400 0.46761000 0.35938900 1 O O35 1 0.25000000 0.34330700 0.11390400 1 O O36 1 0.25000000 0.15099400 0.87922900 1 O O37 1 0.25000000 0.15094100 0.38102600 1 O O38 1 0.75000000 0.24935100 0.56578400 1 O O39 1 0.58536100 0.04218700 0.36177900 1 O O40 1 0.07273600 0.46761000 0.35938900 1 O O41 1 0.25000000 0.34346900 0.61596700 1 O O42 1 0.08536100 0.95781300 0.63822100 1 O O43 1 0.57273600 0.53239000 0.64061100 1 " 6501,mp-6501,False,0.019002273842592565,-3.273223276944444,1998,"# generated using pymatgen data_BaHo2ZnO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74187300 _cell_length_b 7.12283800 _cell_length_c 12.40011600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaHo2ZnO5 _chemical_formula_sum 'Ba4 Ho8 Zn4 O20' _cell_volume 507.14529104 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.07724100 0.10169200 1 Ba Ba1 1 0.75000000 0.42275900 0.60169200 1 Ba Ba2 1 0.25000000 0.57724100 0.39830800 1 Ba Ba3 1 0.25000000 0.92275900 0.89830800 1 Ho Ho4 1 0.25000000 0.39981400 0.07438600 1 Ho Ho5 1 0.75000000 0.61848700 0.20809400 1 Ho Ho6 1 0.75000000 0.88151300 0.70809400 1 Ho Ho7 1 0.25000000 0.11848700 0.29190600 1 Ho Ho8 1 0.75000000 0.60018600 0.92561400 1 Ho Ho9 1 0.75000000 0.89981400 0.42561400 1 Ho Ho10 1 0.25000000 0.10018600 0.57438600 1 Ho Ho11 1 0.25000000 0.38151300 0.79190600 1 Zn Zn12 1 0.25000000 0.80828200 0.15001800 1 Zn Zn13 1 0.75000000 0.19171800 0.84998200 1 Zn Zn14 1 0.75000000 0.30828200 0.34998200 1 Zn Zn15 1 0.25000000 0.69171800 0.65001800 1 O O16 1 0.25000000 0.42375800 0.60069900 1 O O17 1 0.75000000 0.57624200 0.39930100 1 O O18 1 0.75000000 0.92375800 0.89930100 1 O O19 1 0.25000000 0.07624200 0.10069900 1 O O20 1 0.99989900 0.85887100 0.27538500 1 O O21 1 0.49989900 0.14112900 0.72461500 1 O O22 1 0.00010100 0.35887100 0.22461500 1 O O23 1 0.50010100 0.64112900 0.77538500 1 O O24 1 0.00010100 0.14112900 0.72461500 1 O O25 1 0.50010100 0.85887100 0.27538500 1 O O26 1 0.99989900 0.64112900 0.77538500 1 O O27 1 0.49989900 0.35887100 0.22461500 1 O O28 1 0.49909900 0.66233100 0.06621400 1 O O29 1 0.99909900 0.33766900 0.93378600 1 O O30 1 0.50090100 0.16233100 0.43378600 1 O O31 1 0.00090100 0.83766900 0.56621400 1 O O32 1 0.99909900 0.16233100 0.43378600 1 O O33 1 0.49909900 0.83766900 0.56621400 1 O O34 1 0.00090100 0.66233100 0.06621400 1 O O35 1 0.50090100 0.33766900 0.93378600 1 " 18585,mp-18585,False,0.0,-0.6977532793402776,1998,"# generated using pymatgen data_RbAgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90332500 _cell_length_b 9.23537600 _cell_length_c 13.80695100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAgSe4 _chemical_formula_sum 'Rb4 Ag4 Se16' _cell_volume 752.74704368 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.18196300 0.44046700 0.16028400 1 Rb Rb1 1 0.68196300 0.05953300 0.83971600 1 Rb Rb2 1 0.81803700 0.94046700 0.33971600 1 Rb Rb3 1 0.31803700 0.55953300 0.66028400 1 Ag Ag4 1 0.96430500 0.86862500 0.06564500 1 Ag Ag5 1 0.46430500 0.63137500 0.93435500 1 Ag Ag6 1 0.03569500 0.36862500 0.43435500 1 Ag Ag7 1 0.53569500 0.13137500 0.56564500 1 Se Se8 1 0.87438900 0.30789100 0.60988900 1 Se Se9 1 0.37438900 0.19210900 0.39011100 1 Se Se10 1 0.12561100 0.80789100 0.89011100 1 Se Se11 1 0.62561100 0.69210900 0.10988900 1 Se Se12 1 0.13582700 0.13282900 0.67382800 1 Se Se13 1 0.63582700 0.36717100 0.32617200 1 Se Se14 1 0.86417300 0.63282900 0.82617200 1 Se Se15 1 0.36417300 0.86717100 0.17382800 1 Se Se16 1 0.81320000 0.13296300 0.10449400 1 Se Se17 1 0.31320000 0.36703700 0.89550600 1 Se Se18 1 0.18680000 0.63296300 0.39550600 1 Se Se19 1 0.68680000 0.86703700 0.60449400 1 Se Se20 1 0.42357200 0.08105200 0.07519000 1 Se Se21 1 0.92357200 0.41894800 0.92481000 1 Se Se22 1 0.57642800 0.58105200 0.42481000 1 Se Se23 1 0.07642800 0.91894800 0.57519000 1 " 556595,mp-556595,False,0.0432586082692179,-3.017824112692307,1998,"# generated using pymatgen data_Nd4Cu2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68362899 _cell_length_b 6.68362899 _cell_length_c 8.52856418 _cell_angle_alpha 71.39476577 _cell_angle_beta 71.39476577 _cell_angle_gamma 33.01233502 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4Cu2O7 _chemical_formula_sum 'Nd4 Cu2 O7' _cell_volume 195.73587867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.34069700 0.34069700 0.31923400 1 Nd Nd1 1 0.65930300 0.65930300 0.68076600 1 Nd Nd2 1 0.64263500 0.64263500 0.16605100 1 Nd Nd3 1 0.35736500 0.35736500 0.83394900 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Cu Cu5 1 0.00000000 0.00000000 0.50000000 1 O O6 1 0.01026600 0.01026600 0.70892300 1 O O7 1 0.27514800 0.27514800 0.61527300 1 O O8 1 0.50000000 0.50000000 0.00000000 1 O O9 1 0.74793900 0.74793900 0.88009500 1 O O10 1 0.72485200 0.72485200 0.38472700 1 O O11 1 0.25206100 0.25206100 0.11990500 1 O O12 1 0.98973400 0.98973400 0.29107700 1 " 22652,mp-22652,False,0.1659048758333297,-0.5920164582291676,1998,"# generated using pymatgen data_FeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64679900 _cell_length_b 6.52039600 _cell_length_c 7.94089220 _cell_angle_alpha 88.90724418 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeS _chemical_formula_sum 'Fe12 S12' _cell_volume 292.32543867 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.72572400 0.54089300 0.92358200 1 Fe Fe1 1 0.22572400 0.45910700 0.57641800 1 Fe Fe2 1 0.27427600 0.45910700 0.07641800 1 Fe Fe3 1 0.77427600 0.54089300 0.42358200 1 Fe Fe4 1 0.29191900 0.82639300 0.71073600 1 Fe Fe5 1 0.79191900 0.17360700 0.78926400 1 Fe Fe6 1 0.70808100 0.17360700 0.28926400 1 Fe Fe7 1 0.20808100 0.82639300 0.21073600 1 Fe Fe8 1 0.69879800 0.90857900 0.56202700 1 Fe Fe9 1 0.19879800 0.09142100 0.93797300 1 Fe Fe10 1 0.30120200 0.09142100 0.43797300 1 Fe Fe11 1 0.80120200 0.90857900 0.06202700 1 S S12 1 0.07334100 0.40726900 0.83883100 1 S S13 1 0.57334100 0.59273100 0.66116900 1 S S14 1 0.92665900 0.59273100 0.16116900 1 S S15 1 0.42665900 0.40726900 0.33883100 1 S S16 1 0.58554700 0.24152800 0.02434700 1 S S17 1 0.08554700 0.75847200 0.47565300 1 S S18 1 0.41445300 0.75847200 0.97565300 1 S S19 1 0.91445300 0.24152800 0.52434700 1 S S20 1 0.43293200 0.13129400 0.69020200 1 S S21 1 0.93293200 0.86870600 0.80979800 1 S S22 1 0.56706800 0.86870600 0.30979800 1 S S23 1 0.06706800 0.13129400 0.19020200 1 " 18594,mp-18594,False,0.0,-1.1215380526473215,1998,"# generated using pymatgen data_K3AsSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.90500700 _cell_length_b 9.90500700 _cell_length_c 9.90500700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3AsSe3 _chemical_formula_sum 'K12 As4 Se12' _cell_volume 971.77195292 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.81628300 0.18371700 0.68371700 1 K K1 1 0.68371700 0.81628300 0.18371700 1 K K2 1 0.18371700 0.68371700 0.81628300 1 K K3 1 0.31628300 0.31628300 0.31628300 1 K K4 1 0.18746800 0.31253200 0.68746900 1 K K5 1 0.31253200 0.68746900 0.18746900 1 K K6 1 0.68746900 0.18746800 0.31253100 1 K K7 1 0.81253100 0.81253100 0.81253100 1 K K8 1 0.42016400 0.07983600 0.92016400 1 K K9 1 0.07983600 0.92016400 0.42016400 1 K K10 1 0.92016400 0.42016400 0.07983600 1 K K11 1 0.57983600 0.57983600 0.57983600 1 As As12 1 0.02216700 0.02216700 0.02216700 1 As As13 1 0.47783300 0.97783300 0.52216700 1 As As14 1 0.97783300 0.52216700 0.47783300 1 As As15 1 0.52216700 0.47783300 0.97783300 1 Se Se16 1 0.28883600 0.40150900 0.99527300 1 Se Se17 1 0.78883600 0.09849100 0.00472700 1 Se Se18 1 0.71116400 0.90150900 0.50472700 1 Se Se19 1 0.09849100 0.00472700 0.78883600 1 Se Se20 1 0.50472700 0.71116400 0.90150900 1 Se Se21 1 0.00472700 0.78883600 0.09849100 1 Se Se22 1 0.40150900 0.99527300 0.28883600 1 Se Se23 1 0.99527300 0.28883600 0.40150900 1 Se Se24 1 0.90150900 0.50472700 0.71116400 1 Se Se25 1 0.59849100 0.49527300 0.21116400 1 Se Se26 1 0.49527300 0.21116400 0.59849100 1 Se Se27 1 0.21116400 0.59849100 0.49527300 1 " 1201100,mp-1201100,False,0.12287493535255223,-2.001183544583334,1998,"# generated using pymatgen data_CeAgS2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98215113 _cell_length_b 6.98215113 _cell_length_c 13.41097200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999175 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAgS2O9 _chemical_formula_sum 'Ce3 Ag3 S6 O27' _cell_volume 566.19941126 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.60067500 0.60067500 0.00000000 1 Ce Ce1 1 0.00000000 0.39932500 0.66666700 1 Ce Ce2 1 0.39932500 0.00000000 0.33333300 1 Ag Ag3 1 0.46784300 0.00000000 0.83333300 1 Ag Ag4 1 0.53215700 0.53215700 0.50000000 1 Ag Ag5 1 0.00000000 0.46784300 0.16666700 1 S S6 1 0.02449300 0.45516600 0.90753000 1 S S7 1 0.43067200 0.97550700 0.57419700 1 S S8 1 0.54483400 0.56932800 0.24086400 1 S S9 1 0.97550700 0.43067200 0.42580300 1 S S10 1 0.45516600 0.02449300 0.09247000 1 S S11 1 0.56932800 0.54483400 0.75913600 1 O O12 1 0.18825500 0.42321500 0.96336300 1 O O13 1 0.23496100 0.81174500 0.63002900 1 O O14 1 0.57678500 0.76503900 0.29669600 1 O O15 1 0.81174500 0.23496100 0.36997100 1 O O16 1 0.42321500 0.18825500 0.03663700 1 O O17 1 0.76503900 0.57678500 0.70330400 1 O O18 1 0.88585500 0.49072300 0.98103500 1 O O19 1 0.60486800 0.11414500 0.64770200 1 O O20 1 0.50927700 0.39513200 0.31436800 1 O O21 1 0.11414500 0.60486800 0.35229800 1 O O22 1 0.49072300 0.88585500 0.01896500 1 O O23 1 0.39513200 0.50927700 0.68563200 1 O O24 1 0.13583600 0.64292800 0.83346200 1 O O25 1 0.50709200 0.86416400 0.50012900 1 O O26 1 0.35707200 0.49290800 0.16679500 1 O O27 1 0.86416400 0.50709200 0.49987100 1 O O28 1 0.64292800 0.13583600 0.16653800 1 O O29 1 0.49290800 0.35707200 0.83320500 1 O O30 1 0.87874300 0.25943900 0.84309700 1 O O31 1 0.38069600 0.12125700 0.50976300 1 O O32 1 0.74056100 0.61930400 0.17643000 1 O O33 1 0.12125700 0.38069600 0.49023700 1 O O34 1 0.25943900 0.87874300 0.15690300 1 O O35 1 0.61930400 0.74056100 0.82357000 1 O O36 1 0.86435400 0.86435400 0.00000000 1 O O37 1 0.00000000 0.13564600 0.66666700 1 O O38 1 0.13564600 0.00000000 0.33333300 1 " 616492,mp-616492,False,0.0,-0.8646432225000007,1998,"# generated using pymatgen data_DyGe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.54992139 _cell_length_b 9.54992139 _cell_length_c 9.54992139 _cell_angle_alpha 153.66545118 _cell_angle_beta 125.08847990 _cell_angle_gamma 61.89688496 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyGe2Pt _chemical_formula_sum 'Dy4 Ge8 Pt4' _cell_volume 313.80806185 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.29726000 0.79726000 0.50000000 1 Dy Dy1 1 0.71998900 0.00000000 0.71998900 1 Dy Dy2 1 0.28001100 0.00000000 0.28001100 1 Dy Dy3 1 0.70274000 0.20274000 0.50000000 1 Ge Ge4 1 0.92542900 0.42542900 0.50000000 1 Ge Ge5 1 0.07457100 0.57457100 0.50000000 1 Ge Ge6 1 0.57498100 0.57498100 0.00000000 1 Ge Ge7 1 0.64933200 0.80085300 0.84847900 1 Ge Ge8 1 0.42501900 0.42501900 0.00000000 1 Ge Ge9 1 0.95237400 0.80085300 0.15152100 1 Ge Ge10 1 0.35066800 0.19914700 0.15152100 1 Ge Ge11 1 0.04762600 0.19914700 0.84847900 1 Pt Pt12 1 0.60333800 0.35206200 0.25127600 1 Pt Pt13 1 0.39666200 0.64793800 0.74872400 1 Pt Pt14 1 0.10078600 0.35206200 0.74872400 1 Pt Pt15 1 0.89921400 0.64793800 0.25127600 1 " 619126,mp-619126,False,0.07385038821875067,-1.7154383033333338,1998,"# generated using pymatgen data_Ba2TlCuHgO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.34118020 _cell_length_b 12.34118020 _cell_length_c 12.34118020 _cell_angle_alpha 161.76790656 _cell_angle_beta 161.76790656 _cell_angle_gamma 25.89526092 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TlCuHgO5 _chemical_formula_sum 'Ba2 Tl1 Cu1 Hg1 O5' _cell_volume 183.92702438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.41906500 0.41906500 0.00000000 1 Ba Ba1 1 0.58493100 0.58493100 0.00000000 1 Tl Tl2 1 0.20078200 0.20078200 0.00000000 1 Cu Cu3 1 0.00600400 0.00600400 0.00000000 1 Hg Hg4 1 0.79543100 0.79543100 0.00000000 1 O O5 1 0.99831900 0.49831900 0.50000000 1 O O6 1 0.10863100 0.10863100 0.00000000 1 O O7 1 0.71061300 0.71061300 0.00000000 1 O O8 1 0.49831900 0.99831900 0.50000000 1 O O9 1 0.87892100 0.87892100 0.00000000 1 " 560558,mp-560558,False,0.0005925660000003496,-0.9195430668362071,1998,"# generated using pymatgen data_CsCdAuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87829104 _cell_length_b 7.87829104 _cell_length_c 6.22467700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 128.54461791 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCdAuS2 _chemical_formula_sum 'Cs2 Cd2 Au2 S4' _cell_volume 302.17324014 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.75000000 0.23051200 1 Cs Cs1 1 0.75000000 0.25000000 0.76948800 1 Cd Cd2 1 0.75000000 0.75000000 0.50000000 1 Cd Cd3 1 0.25000000 0.25000000 0.50000000 1 Au Au4 1 0.00000000 0.00000000 0.00000000 1 Au Au5 1 0.50000000 0.50000000 0.00000000 1 S S6 1 0.10524900 0.89475100 0.70993600 1 S S7 1 0.39475100 0.60524900 0.70993600 1 S S8 1 0.60524900 0.39475100 0.29006400 1 S S9 1 0.89475100 0.10524900 0.29006400 1 " 622278,mp-622278,False,0.0,-2.0746904906944437,1998,"# generated using pymatgen data_TlV2SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66482600 _cell_length_b 8.82748900 _cell_length_c 14.93464600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlV2SbO8 _chemical_formula_sum 'Tl4 V8 Sb4 O32' _cell_volume 746.82473354 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.75000000 0.05857500 0.38563400 1 Tl Tl1 1 0.25000000 0.55857500 0.11436600 1 Tl Tl2 1 0.25000000 0.94142500 0.61436600 1 Tl Tl3 1 0.75000000 0.44142500 0.88563400 1 V V4 1 0.75000000 0.00907000 0.78237500 1 V V5 1 0.75000000 0.79597300 0.02567200 1 V V6 1 0.25000000 0.20402700 0.97432800 1 V V7 1 0.25000000 0.99093000 0.21762500 1 V V8 1 0.25000000 0.29597300 0.47432800 1 V V9 1 0.25000000 0.50907000 0.71762500 1 V V10 1 0.75000000 0.49093000 0.28237500 1 V V11 1 0.75000000 0.70402700 0.52567200 1 Sb Sb12 1 0.75000000 0.18130600 0.12175100 1 Sb Sb13 1 0.75000000 0.31869400 0.62175100 1 Sb Sb14 1 0.25000000 0.81869400 0.87824900 1 Sb Sb15 1 0.25000000 0.68130600 0.37824900 1 O O16 1 0.99556500 0.26269800 0.03854000 1 O O17 1 0.75000000 0.80877200 0.61662200 1 O O18 1 0.00958700 0.60697300 0.29032800 1 O O19 1 0.50958700 0.10697300 0.20967200 1 O O20 1 0.99556500 0.23730200 0.53854000 1 O O21 1 0.49041300 0.89302700 0.79032800 1 O O22 1 0.50443500 0.26269800 0.03854000 1 O O23 1 0.00443500 0.73730200 0.96146000 1 O O24 1 0.25000000 0.01113400 0.94825900 1 O O25 1 0.75000000 0.11511000 0.68045300 1 O O26 1 0.50443500 0.23730200 0.53854000 1 O O27 1 0.75000000 0.12636600 0.86678000 1 O O28 1 0.75000000 0.37363400 0.36678000 1 O O29 1 0.00443500 0.76269800 0.46146000 1 O O30 1 0.25000000 0.30877200 0.88337800 1 O O31 1 0.25000000 0.87363400 0.13322000 1 O O32 1 0.99041300 0.10697300 0.20967200 1 O O33 1 0.00958700 0.89302700 0.79032800 1 O O34 1 0.75000000 0.38489000 0.18045300 1 O O35 1 0.99041300 0.39302700 0.70967200 1 O O36 1 0.25000000 0.62636600 0.63322000 1 O O37 1 0.49556500 0.76269800 0.46146000 1 O O38 1 0.75000000 0.69122800 0.11662200 1 O O39 1 0.25000000 0.48886600 0.44825900 1 O O40 1 0.75000000 0.51113400 0.55174100 1 O O41 1 0.25000000 0.61511000 0.81954700 1 O O42 1 0.75000000 0.98886600 0.05174100 1 O O43 1 0.49041300 0.60697300 0.29032800 1 O O44 1 0.25000000 0.88489000 0.31954700 1 O O45 1 0.25000000 0.19122800 0.38337800 1 O O46 1 0.50958700 0.39302700 0.70967200 1 O O47 1 0.49556500 0.73730200 0.96146000 1 " 1198571,mp-1198571,False,0.0,-2.8120294731632653,1998,"# generated using pymatgen data_Ba8Eu7Cl34 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.58310909 _cell_length_b 13.58310909 _cell_length_c 13.58310909 _cell_angle_alpha 130.51341283 _cell_angle_beta 130.51341283 _cell_angle_gamma 72.58731313 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba8Eu7Cl34 _chemical_formula_sum 'Ba8 Eu7 Cl34' _cell_volume 1415.43879798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.70326300 0.52418900 0.54505000 1 Ba Ba1 1 0.97914000 0.15821300 0.45495000 1 Ba Ba2 1 0.15821300 0.70326300 0.17907400 1 Ba Ba3 1 0.52418900 0.97914000 0.82092600 1 Ba Ba4 1 0.29673700 0.47581100 0.45495000 1 Ba Ba5 1 0.02086000 0.84178700 0.54505000 1 Ba Ba6 1 0.84178700 0.29673700 0.82092600 1 Ba Ba7 1 0.47581100 0.02086000 0.17907400 1 Eu Eu8 1 0.00000000 0.00000000 0.00000000 1 Eu Eu9 1 0.68844700 0.68844700 0.00000000 1 Eu Eu10 1 0.31155300 0.31155300 0.00000000 1 Eu Eu11 1 0.18004100 0.60831000 0.78835100 1 Eu Eu12 1 0.81995900 0.39169000 0.21164900 1 Eu Eu13 1 0.39169000 0.18004100 0.57173100 1 Eu Eu14 1 0.60831000 0.81995900 0.42826900 1 Cl Cl15 1 0.92299400 0.42299400 0.50000000 1 Cl Cl16 1 0.42299400 0.92299400 0.50000000 1 Cl Cl17 1 0.07700600 0.57700600 0.50000000 1 Cl Cl18 1 0.57700600 0.07700600 0.50000000 1 Cl Cl19 1 0.00404700 0.72253900 0.87849200 1 Cl Cl20 1 0.84404700 0.12555500 0.12150800 1 Cl Cl21 1 0.12555500 0.00404700 0.28150800 1 Cl Cl22 1 0.72253900 0.84404700 0.71849200 1 Cl Cl23 1 0.99595300 0.27746100 0.12150800 1 Cl Cl24 1 0.15595300 0.87444500 0.87849200 1 Cl Cl25 1 0.87444500 0.99595300 0.71849200 1 Cl Cl26 1 0.27746100 0.15595300 0.28150800 1 Cl Cl27 1 0.75000000 0.25000000 0.50000000 1 Cl Cl28 1 0.25000000 0.75000000 0.50000000 1 Cl Cl29 1 0.85153100 0.56629600 0.89576300 1 Cl Cl30 1 0.67053300 0.95576800 0.10423700 1 Cl Cl31 1 0.95576800 0.85153100 0.28523500 1 Cl Cl32 1 0.56629600 0.67053300 0.71476500 1 Cl Cl33 1 0.14846900 0.43370400 0.10423700 1 Cl Cl34 1 0.32946700 0.04423200 0.89576300 1 Cl Cl35 1 0.04423200 0.14846900 0.71476500 1 Cl Cl36 1 0.43370400 0.32946700 0.28523500 1 Cl Cl37 1 0.54783500 0.40956200 0.71643200 1 Cl Cl38 1 0.69313100 0.83140400 0.28356800 1 Cl Cl39 1 0.83140400 0.54783500 0.13827300 1 Cl Cl40 1 0.40956200 0.69313100 0.86172700 1 Cl Cl41 1 0.45216500 0.59043800 0.28356800 1 Cl Cl42 1 0.30686900 0.16859600 0.71643200 1 Cl Cl43 1 0.16859600 0.45216500 0.86172700 1 Cl Cl44 1 0.59043800 0.30686900 0.13827300 1 Cl Cl45 1 0.36148900 0.77331100 0.13480000 1 Cl Cl46 1 0.63851100 0.22668900 0.86520000 1 Cl Cl47 1 0.22668900 0.36148900 0.58817800 1 Cl Cl48 1 0.77331100 0.63851100 0.41182200 1 " 18705,mp-18705,False,0.0,-2.9205522354545455,1998,"# generated using pymatgen data_Sr3TbRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86849016 _cell_length_b 6.86849016 _cell_length_c 6.86849066 _cell_angle_alpha 92.09282765 _cell_angle_beta 92.09282765 _cell_angle_gamma 92.09283275 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3TbRhO6 _chemical_formula_sum 'Sr6 Tb2 Rh2 O12' _cell_volume 323.36433855 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88101500 0.61898500 0.25000000 1 Sr Sr1 1 0.61898500 0.25000000 0.88101500 1 Sr Sr2 1 0.25000000 0.88101500 0.61898500 1 Sr Sr3 1 0.11898500 0.38101500 0.75000000 1 Sr Sr4 1 0.75000000 0.11898500 0.38101500 1 Sr Sr5 1 0.38101500 0.75000000 0.11898500 1 Tb Tb6 1 0.75000000 0.75000000 0.75000000 1 Tb Tb7 1 0.25000000 0.25000000 0.25000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.58976100 0.79199100 0.45527200 1 O O11 1 0.45527200 0.58976100 0.79199100 1 O O12 1 0.79199100 0.45527200 0.58976100 1 O O13 1 0.91023900 0.04472800 0.70800900 1 O O14 1 0.70800900 0.91023900 0.04472800 1 O O15 1 0.04472800 0.70800900 0.91023900 1 O O16 1 0.41023900 0.20800900 0.54472800 1 O O17 1 0.54472800 0.41023900 0.20800900 1 O O18 1 0.20800900 0.54472800 0.41023900 1 O O19 1 0.08976100 0.95527200 0.29199100 1 O O20 1 0.95527200 0.29199100 0.08976100 1 O O21 1 0.29199100 0.08976100 0.95527200 1 " 621981,mp-621981,False,0.2570933780555533,0.24216658666666646,1998,"# generated using pymatgen data_TlAg(CN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.85990800 _cell_length_b 7.87199900 _cell_length_c 8.68249442 _cell_angle_alpha 87.89816290 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlAg(CN)2 _chemical_formula_sum 'Tl8 Ag8 C16 N16' _cell_volume 1014.97040773 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.95225700 0.22691700 0.53104100 1 Tl Tl1 1 0.26180700 0.30260700 0.97315100 1 Tl Tl2 1 0.04774300 0.77308300 0.46895900 1 Tl Tl3 1 0.73819300 0.69739300 0.02684900 1 Tl Tl4 1 0.54774300 0.22691700 0.03104100 1 Tl Tl5 1 0.45225700 0.77308300 0.96895900 1 Tl Tl6 1 0.23819300 0.30260700 0.47315100 1 Tl Tl7 1 0.76180700 0.69739300 0.52684900 1 Ag Ag8 1 0.00000000 0.50000000 0.00000000 1 Ag Ag9 1 0.17933500 0.79739900 0.95374000 1 Ag Ag10 1 0.82066500 0.20260100 0.04626000 1 Ag Ag11 1 0.67933500 0.20260100 0.54626000 1 Ag Ag12 1 0.32066500 0.79739900 0.45374000 1 Ag Ag13 1 0.50000000 0.50000000 0.50000000 1 Ag Ag14 1 0.50000000 0.00000000 0.50000000 1 Ag Ag15 1 0.00000000 0.00000000 0.00000000 1 C C16 1 0.93619600 0.52518700 0.21199400 1 C C17 1 0.68307800 0.35028200 0.34280000 1 C C18 1 0.16387300 0.96511400 0.76538100 1 C C19 1 0.56380400 0.52518700 0.71199400 1 C C20 1 0.06818600 0.11158900 0.17981000 1 C C21 1 0.81692200 0.35028200 0.84280000 1 C C22 1 0.66387300 0.03488600 0.73461900 1 C C23 1 0.43619600 0.47481300 0.28800600 1 C C24 1 0.31692200 0.64971800 0.65720000 1 C C25 1 0.56818600 0.88841100 0.32019000 1 C C26 1 0.33612700 0.96511400 0.26538100 1 C C27 1 0.93181400 0.88841100 0.82019000 1 C C28 1 0.43181400 0.11158900 0.67981000 1 C C29 1 0.18307800 0.64971800 0.15720000 1 C C30 1 0.06380400 0.47481300 0.78800600 1 C C31 1 0.83612700 0.03488600 0.23461900 1 N N32 1 0.58835800 0.52868800 0.84112000 1 N N33 1 0.17908300 0.58616800 0.28207800 1 N N34 1 0.39917000 0.16677300 0.79064600 1 N N35 1 0.08835800 0.47131200 0.65888000 1 N N36 1 0.82091700 0.41383200 0.71792200 1 N N37 1 0.67908300 0.41383200 0.21792200 1 N N38 1 0.89917000 0.83322700 0.70935400 1 N N39 1 0.10083000 0.16677300 0.29064600 1 N N40 1 0.41164200 0.47131200 0.15888000 1 N N41 1 0.35374500 0.05362200 0.15710800 1 N N42 1 0.32091700 0.58616800 0.78207800 1 N N43 1 0.60083000 0.83322700 0.20935400 1 N N44 1 0.14625500 0.05362200 0.65710800 1 N N45 1 0.85374500 0.94637800 0.34289200 1 N N46 1 0.91164200 0.52868800 0.34112000 1 N N47 1 0.64625500 0.94637800 0.84289200 1 " 1189582,mp-1189582,False,0.007508307187499064,-0.45906672791666825,1998,"# generated using pymatgen data_Y5Ni2Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.73795926 _cell_length_b 8.73795926 _cell_length_c 8.73795926 _cell_angle_alpha 127.61656150 _cell_angle_beta 127.61656150 _cell_angle_gamma 77.24701174 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y5Ni2Bi _chemical_formula_sum 'Y10 Ni4 Bi2' _cell_volume 406.16815521 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.50000000 0.50000000 0.00000000 1 Y Y2 1 0.01876000 0.51876000 0.80994500 1 Y Y3 1 0.70881400 0.20881400 0.19005500 1 Y Y4 1 0.51876000 0.70881400 0.50000000 1 Y Y5 1 0.20881400 0.01876000 0.50000000 1 Y Y6 1 0.98124000 0.48124000 0.19005500 1 Y Y7 1 0.29118600 0.79118600 0.80994500 1 Y Y8 1 0.48124000 0.29118600 0.50000000 1 Y Y9 1 0.79118600 0.98124000 0.50000000 1 Ni Ni10 1 0.36805800 0.86805800 0.23611500 1 Ni Ni11 1 0.63194200 0.13194200 0.76388500 1 Ni Ni12 1 0.86805800 0.63194200 0.50000000 1 Ni Ni13 1 0.13194200 0.36805800 0.50000000 1 Bi Bi14 1 0.75000000 0.75000000 0.00000000 1 Bi Bi15 1 0.25000000 0.25000000 0.00000000 1 " 560460,mp-560460,False,0.5818059129761854,-0.17681865845238118,1998,"# generated using pymatgen data_AgCN3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57427200 _cell_length_b 5.78825800 _cell_length_c 12.58828400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgCN3O2 _chemical_formula_sum 'Ag4 C4 N12 O8' _cell_volume 406.16506814 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.44887300 0.25000000 0.30287600 1 Ag Ag1 1 0.44887300 0.75000000 0.19712400 1 Ag Ag2 1 0.55112700 0.75000000 0.69712400 1 Ag Ag3 1 0.55112700 0.25000000 0.80287600 1 C C4 1 0.66758600 0.75000000 0.95655200 1 C C5 1 0.33241400 0.75000000 0.45655200 1 C C6 1 0.33241400 0.25000000 0.04344800 1 C C7 1 0.66758600 0.25000000 0.54344800 1 N N8 1 0.61315700 0.25000000 0.63344800 1 N N9 1 0.38684300 0.25000000 0.13344800 1 N N10 1 0.70469800 0.75000000 0.05950600 1 N N11 1 0.05508300 0.75000000 0.58722000 1 N N12 1 0.94491700 0.25000000 0.41278000 1 N N13 1 0.05508300 0.25000000 0.91278000 1 N N14 1 0.29530200 0.75000000 0.55950600 1 N N15 1 0.70469800 0.25000000 0.44049400 1 N N16 1 0.94491700 0.75000000 0.08722000 1 N N17 1 0.38684300 0.75000000 0.36655200 1 N N18 1 0.61315700 0.75000000 0.86655200 1 N N19 1 0.29530200 0.25000000 0.94049400 1 O O20 1 0.89879600 0.25000000 0.98344500 1 O O21 1 0.10120400 0.75000000 0.01655500 1 O O22 1 0.98759400 0.75000000 0.18440300 1 O O23 1 0.01240600 0.75000000 0.68440300 1 O O24 1 0.01240600 0.25000000 0.81559700 1 O O25 1 0.89879600 0.75000000 0.51655500 1 O O26 1 0.10120400 0.25000000 0.48344500 1 O O27 1 0.98759400 0.25000000 0.31559700 1 " 622009,mp-622009,False,0.0,-0.6446632134687498,1998,"# generated using pymatgen data_TaNi2TeSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51448100 _cell_length_b 6.49518200 _cell_length_c 16.55313600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaNi2TeSe _chemical_formula_sum 'Ta4 Ni8 Te4 Se4' _cell_volume 377.86164232 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.25000000 0.90816100 0.72129600 1 Ta Ta1 1 0.75000000 0.09183900 0.27870400 1 Ta Ta2 1 0.25000000 0.40816100 0.77870400 1 Ta Ta3 1 0.75000000 0.59183900 0.22129600 1 Ni Ni4 1 0.75000000 0.60333900 0.68045000 1 Ni Ni5 1 0.25000000 0.39666100 0.31955000 1 Ni Ni6 1 0.25000000 0.89666100 0.18045000 1 Ni Ni7 1 0.25000000 0.78562900 0.32071400 1 Ni Ni8 1 0.75000000 0.71437100 0.82071400 1 Ni Ni9 1 0.75000000 0.10333900 0.81955000 1 Ni Ni10 1 0.75000000 0.21437100 0.67928600 1 Ni Ni11 1 0.25000000 0.28562900 0.17928600 1 Te Te12 1 0.25000000 0.90965100 0.90291100 1 Te Te13 1 0.75000000 0.59034900 0.40291100 1 Te Te14 1 0.75000000 0.09034900 0.09708900 1 Te Te15 1 0.25000000 0.40965100 0.59708900 1 Se Se16 1 0.75000000 0.90895400 0.59988700 1 Se Se17 1 0.25000000 0.59104600 0.09988700 1 Se Se18 1 0.75000000 0.40895400 0.90011300 1 Se Se19 1 0.25000000 0.09104600 0.40011300 1 " 31015,mp-31015,False,0.004849036349119373,-1.3189723614204547,1998,"# generated using pymatgen data_Ta3SBr7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16422527 _cell_length_b 7.16422527 _cell_length_c 9.27273553 _cell_angle_alpha 55.12298274 _cell_angle_beta 55.12298274 _cell_angle_gamma 59.99782734 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta3SBr7 _chemical_formula_sum 'Ta3 S1 Br7' _cell_volume 309.54498900 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.24525300 0.64726100 0.38708100 1 Ta Ta1 1 0.64726100 0.24525300 0.38708100 1 Ta Ta2 1 0.64729200 0.64729200 0.38698800 1 S S3 1 0.63680400 0.63680400 0.13644400 1 Br Br4 1 0.72715400 0.22418900 0.63327800 1 Br Br5 1 0.22418900 0.72715400 0.63327800 1 Br Br6 1 0.74807300 0.74807300 0.58651200 1 Br Br7 1 0.11558300 0.11558300 0.18218400 1 Br Br8 1 0.22405700 0.22405700 0.63360200 1 Br Br9 1 0.61101700 0.11571600 0.18247500 1 Br Br10 1 0.11571600 0.61101700 0.18247500 1 " 22569,mp-22569,False,0.0029860616666530504,-2.470064828888889,1998,"# generated using pymatgen data_InPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88522800 _cell_length_b 7.03001500 _cell_length_c 9.01600100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InPO4 _chemical_formula_sum 'In4 P4 O16' _cell_volume 309.63856103 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.50000000 0.50000000 0.50000000 1 In In1 1 0.00000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.98226300 0.75000000 0.67621800 1 P P5 1 0.48226300 0.25000000 0.82378200 1 P P6 1 0.01773700 0.25000000 0.32378200 1 P P7 1 0.51773700 0.75000000 0.17621800 1 O O8 1 0.15290900 0.43498500 0.37536600 1 O O9 1 0.65290900 0.56501500 0.12463400 1 O O10 1 0.84709100 0.93498500 0.62463400 1 O O11 1 0.34709100 0.06501500 0.87536600 1 O O12 1 0.84709100 0.56501500 0.62463400 1 O O13 1 0.34709100 0.43498500 0.87536600 1 O O14 1 0.15290900 0.06501500 0.37536600 1 O O15 1 0.65290900 0.93498500 0.12463400 1 O O16 1 0.21222000 0.75000000 0.12157600 1 O O17 1 0.71222000 0.25000000 0.37842400 1 O O18 1 0.78778000 0.25000000 0.87842400 1 O O19 1 0.28778000 0.75000000 0.62157600 1 O O20 1 0.53653700 0.75000000 0.35156500 1 O O21 1 0.03653700 0.25000000 0.14843500 1 O O22 1 0.46346300 0.25000000 0.64843500 1 O O23 1 0.96346300 0.75000000 0.85156500 1 " 18652,mp-18652,False,0.0,-2.9369182931818187,1998,"# generated using pymatgen data_Sr3HoRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85161929 _cell_length_b 6.85161929 _cell_length_c 6.85161912 _cell_angle_alpha 92.19087735 _cell_angle_beta 92.19087735 _cell_angle_gamma 92.19088562 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3HoRhO6 _chemical_formula_sum 'Sr6 Ho2 Rh2 O12' _cell_volume 320.92322860 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88119700 0.61880300 0.25000000 1 Sr Sr1 1 0.61880300 0.25000000 0.88119700 1 Sr Sr2 1 0.25000000 0.88119700 0.61880300 1 Sr Sr3 1 0.11880300 0.38119700 0.75000000 1 Sr Sr4 1 0.75000000 0.11880300 0.38119700 1 Sr Sr5 1 0.38119700 0.75000000 0.11880300 1 Ho Ho6 1 0.75000000 0.75000000 0.75000000 1 Ho Ho7 1 0.25000000 0.25000000 0.25000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.59141900 0.79217300 0.45724500 1 O O11 1 0.45724500 0.59141900 0.79217300 1 O O12 1 0.79217300 0.45724500 0.59141900 1 O O13 1 0.90858100 0.04275500 0.70782700 1 O O14 1 0.70782700 0.90858100 0.04275500 1 O O15 1 0.04275500 0.70782700 0.90858100 1 O O16 1 0.40858100 0.20782700 0.54275500 1 O O17 1 0.54275500 0.40858100 0.20782700 1 O O18 1 0.20782700 0.54275500 0.40858100 1 O O19 1 0.09141900 0.95724500 0.29217300 1 O O20 1 0.95724500 0.29217300 0.09141900 1 O O21 1 0.29217300 0.09141900 0.95724500 1 " 18651,mp-18651,False,0.0,-2.9291520872727275,1998,"# generated using pymatgen data_Sr3DyRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86007896 _cell_length_b 6.86007896 _cell_length_c 6.86007862 _cell_angle_alpha 92.14819622 _cell_angle_beta 92.14819622 _cell_angle_gamma 92.14820596 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3DyRhO6 _chemical_formula_sum 'Sr6 Dy2 Rh2 O12' _cell_volume 322.14180572 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88125600 0.61874400 0.25000000 1 Sr Sr1 1 0.61874400 0.25000000 0.88125600 1 Sr Sr2 1 0.25000000 0.88125600 0.61874400 1 Sr Sr3 1 0.11874400 0.38125600 0.75000000 1 Sr Sr4 1 0.75000000 0.11874400 0.38125600 1 Sr Sr5 1 0.38125600 0.75000000 0.11874400 1 Dy Dy6 1 0.75000000 0.75000000 0.75000000 1 Dy Dy7 1 0.25000000 0.25000000 0.25000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.59046200 0.79214100 0.45636900 1 O O11 1 0.45636900 0.59046200 0.79214100 1 O O12 1 0.79214100 0.45636900 0.59046200 1 O O13 1 0.90953800 0.04363100 0.70785900 1 O O14 1 0.70785900 0.90953800 0.04363100 1 O O15 1 0.04363100 0.70785900 0.90953800 1 O O16 1 0.40953800 0.20785900 0.54363100 1 O O17 1 0.54363100 0.40953800 0.20785900 1 O O18 1 0.20785900 0.54363100 0.40953800 1 O O19 1 0.09046200 0.95636900 0.29214100 1 O O20 1 0.95636900 0.29214100 0.09046200 1 O O21 1 0.29214100 0.09046200 0.95636900 1 " 622196,mp-622196,False,0.1427550066450154,-0.21685651771590966,1998,"# generated using pymatgen data_KHgC3(SN)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10727800 _cell_length_b 12.07062700 _cell_length_c 22.30534881 _cell_angle_alpha 58.78445234 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHgC3(SN)3 _chemical_formula_sum 'K4 Hg4 C12 S12 N12' _cell_volume 945.74195152 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.21085300 0.40524300 0.19017300 1 K K1 1 0.78914700 0.59475700 0.80982700 1 K K2 1 0.28914700 0.40524300 0.69017300 1 K K3 1 0.71085300 0.59475700 0.30982700 1 Hg Hg4 1 0.71051700 0.85516200 0.96027500 1 Hg Hg5 1 0.78948300 0.85516200 0.46027500 1 Hg Hg6 1 0.21051700 0.14483800 0.53972500 1 Hg Hg7 1 0.28948300 0.14483800 0.03972500 1 C C8 1 0.75353000 0.09720600 0.30191800 1 C C9 1 0.75594700 0.35882400 0.55589300 1 C C10 1 0.24647000 0.90279400 0.69808200 1 C C11 1 0.73212800 0.71607500 0.12690800 1 C C12 1 0.23212800 0.28392500 0.37309200 1 C C13 1 0.26787200 0.28392500 0.87309200 1 C C14 1 0.25353000 0.90279400 0.19808200 1 C C15 1 0.74405300 0.35882400 0.05589300 1 C C16 1 0.24405300 0.64117600 0.44410700 1 C C17 1 0.76787200 0.71607500 0.62690800 1 C C18 1 0.25594700 0.64117600 0.94410700 1 C C19 1 0.74647000 0.09720600 0.80191800 1 S S20 1 0.28244200 0.66912000 0.50908900 1 S S21 1 0.26556700 0.12695300 0.43189600 1 S S22 1 0.21755800 0.66912000 0.00908900 1 S S23 1 0.84179100 0.94287400 0.33209900 1 S S24 1 0.23443300 0.12695300 0.93189600 1 S S25 1 0.65820900 0.94287400 0.83209900 1 S S26 1 0.34179100 0.05712600 0.16790100 1 S S27 1 0.15820900 0.05712600 0.66790100 1 S S28 1 0.76556700 0.87304700 0.06810400 1 S S29 1 0.73443300 0.87304700 0.56810400 1 S S30 1 0.71755800 0.33088000 0.49091100 1 S S31 1 0.78244200 0.33088000 0.99091100 1 N N32 1 0.29155200 0.39538000 0.83065400 1 N N33 1 0.20844800 0.39538000 0.33065400 1 N N34 1 0.69609500 0.20856900 0.27641700 1 N N35 1 0.30390500 0.79143100 0.72358300 1 N N36 1 0.19609500 0.79143100 0.22358300 1 N N37 1 0.80390500 0.20856900 0.77641700 1 N N38 1 0.70844800 0.60462000 0.16934600 1 N N39 1 0.28665200 0.62079100 0.89827100 1 N N40 1 0.21334800 0.62079100 0.39827100 1 N N41 1 0.79155200 0.60462000 0.66934600 1 N N42 1 0.78665200 0.37920900 0.60172900 1 N N43 1 0.71334800 0.37920900 0.10172900 1 " 622199,mp-622199,False,0.0,-0.6158387851539354,1998,"# generated using pymatgen data_KCuP2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.85722200 _cell_length_b 10.76485000 _cell_length_c 13.30895203 _cell_angle_alpha 59.15041374 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCuP2Se5 _chemical_formula_sum 'K4 Cu4 P8 Se20' _cell_volume 966.42794167 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.62641400 0.62038700 0.77858000 1 K K1 1 0.37358600 0.37961300 0.22142000 1 K K2 1 0.87358600 0.62038700 0.27858000 1 K K3 1 0.12641400 0.37961300 0.72142000 1 Cu Cu4 1 0.33666600 0.85259800 0.33051200 1 Cu Cu5 1 0.83666600 0.14740200 0.16948800 1 Cu Cu6 1 0.16333400 0.85259800 0.83051200 1 Cu Cu7 1 0.66333400 0.14740200 0.66948800 1 P P8 1 0.65196500 0.19507500 0.92154000 1 P P9 1 0.93448400 0.82857100 0.45715500 1 P P10 1 0.06551600 0.17142900 0.54284500 1 P P11 1 0.84803500 0.19507500 0.42154000 1 P P12 1 0.34803500 0.80492500 0.07846000 1 P P13 1 0.15196500 0.80492500 0.57846000 1 P P14 1 0.56551600 0.82857100 0.95715500 1 P P15 1 0.43448400 0.17142900 0.04284500 1 Se Se16 1 0.69003300 0.61946600 0.03482000 1 Se Se17 1 0.56411400 0.30524900 0.74029600 1 Se Se18 1 0.13235000 0.70729900 0.03897500 1 Se Se19 1 0.46790500 0.92907500 0.77528000 1 Se Se20 1 0.19003300 0.38053400 0.46518000 1 Se Se21 1 0.36765000 0.70729900 0.53897500 1 Se Se22 1 0.30996700 0.38053400 0.96518000 1 Se Se23 1 0.96790500 0.07092500 0.72472000 1 Se Se24 1 0.75701200 0.96446300 0.99181300 1 Se Se25 1 0.25701200 0.03553700 0.50818700 1 Se Se26 1 0.86765000 0.29270100 0.96102500 1 Se Se27 1 0.74298800 0.96446300 0.49181300 1 Se Se28 1 0.06411400 0.69475100 0.75970400 1 Se Se29 1 0.03209500 0.92907500 0.27528000 1 Se Se30 1 0.63235000 0.29270100 0.46102500 1 Se Se31 1 0.43588600 0.69475100 0.25970400 1 Se Se32 1 0.93588600 0.30524900 0.24029600 1 Se Se33 1 0.53209500 0.07092500 0.22472000 1 Se Se34 1 0.24298800 0.03553700 0.00818700 1 Se Se35 1 0.80996700 0.61946600 0.53482000 1 " 622213,mp-622213,False,0.012052770138888391,-0.6485102175000002,1998,"# generated using pymatgen data_GeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.47799271 _cell_length_b 12.47799271 _cell_length_c 12.47799271 _cell_angle_alpha 126.27997866 _cell_angle_beta 126.27997866 _cell_angle_gamma 79.42846249 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeS2 _chemical_formula_sum 'Ge16 S32' _cell_volume 1220.31621281 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.77840900 0.31128100 0.71753900 1 Ge Ge1 1 0.47159100 0.68913000 0.03287200 1 Ge Ge2 1 0.31087000 0.34374200 0.78246100 1 Ge Ge3 1 0.93913000 0.22159100 0.53287200 1 Ge Ge4 1 0.81087000 0.02840900 0.96712800 1 Ge Ge5 1 0.18871900 0.72159100 0.28246100 1 Ge Ge6 1 0.06128100 0.84374200 0.03287200 1 Ge Ge7 1 0.27840900 0.56087000 0.46712800 1 Ge Ge8 1 0.59374200 0.06087000 0.28246100 1 Ge Ge9 1 0.09374200 0.81128100 0.53287200 1 Ge Ge10 1 0.65625800 0.43871900 0.96712800 1 Ge Ge11 1 0.97159100 0.93871900 0.78246100 1 Ge Ge12 1 0.68871900 0.40625800 0.46712800 1 Ge Ge13 1 0.43913000 0.90625800 0.71753900 1 Ge Ge14 1 0.56128100 0.52840900 0.21753900 1 Ge Ge15 1 0.15625800 0.18913000 0.21753900 1 S S16 1 0.46601800 0.26576100 0.73283600 1 S S17 1 0.12500000 0.66708600 0.04208600 1 S S18 1 0.61223900 0.11223900 0.50000000 1 S S19 1 0.62500000 0.08291400 0.95791400 1 S S20 1 0.51576100 0.21601800 0.23283600 1 S S21 1 0.76681800 0.96707500 0.73283600 1 S S22 1 0.12500000 0.16708600 0.54208600 1 S S23 1 0.91708600 0.87500000 0.54208600 1 S S24 1 0.01576100 0.78292500 0.29974200 1 S S25 1 0.62500000 0.58291400 0.45791400 1 S S26 1 0.13776100 0.13776100 0.00000000 1 S S27 1 0.28398200 0.98423900 0.76716400 1 S S28 1 0.86223900 0.86223900 0.00000000 1 S S29 1 0.53292500 0.73318200 0.26716400 1 S S30 1 0.11223900 0.61223900 0.50000000 1 S S31 1 0.63776100 0.63776100 0.00000000 1 S S32 1 0.88776100 0.38776100 0.50000000 1 S S33 1 0.78398200 0.01681800 0.29974200 1 S S34 1 0.48318200 0.71601800 0.70025800 1 S S35 1 0.26681800 0.53398200 0.79974200 1 S S36 1 0.41708600 0.87500000 0.04208600 1 S S37 1 0.38776100 0.88776100 0.50000000 1 S S38 1 0.96601800 0.23318200 0.20025800 1 S S39 1 0.98318200 0.28292500 0.76716400 1 S S40 1 0.73423900 0.46707500 0.20025800 1 S S41 1 0.03292500 0.76576100 0.79974200 1 S S42 1 0.83291400 0.37500000 0.95791400 1 S S43 1 0.36223900 0.36223900 0.00000000 1 S S44 1 0.21707500 0.51681800 0.23283600 1 S S45 1 0.71707500 0.48423900 0.70025800 1 S S46 1 0.23423900 0.03398200 0.26716400 1 S S47 1 0.33291400 0.37500000 0.45791400 1 " 622258,mp-622258,False,0.0,-2.242689998333334,1998,"# generated using pymatgen data_RbV2SbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65659700 _cell_length_b 8.82964400 _cell_length_c 15.01666500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbV2SbO8 _chemical_formula_sum 'Rb4 V8 Sb4 O32' _cell_volume 750.01841214 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.54838800 0.38570200 1 Rb Rb1 1 0.25000000 0.95161200 0.88570200 1 Rb Rb2 1 0.75000000 0.45161200 0.61429800 1 Rb Rb3 1 0.75000000 0.04838800 0.11429800 1 V V4 1 0.25000000 0.29653800 0.02473100 1 V V5 1 0.75000000 0.48984700 0.21689300 1 V V6 1 0.25000000 0.98984700 0.28310700 1 V V7 1 0.75000000 0.70346200 0.97526900 1 V V8 1 0.25000000 0.51015300 0.78310700 1 V V9 1 0.75000000 0.79653800 0.47526900 1 V V10 1 0.75000000 0.01015300 0.71689300 1 V V11 1 0.25000000 0.20346200 0.52473100 1 Sb Sb12 1 0.25000000 0.81883200 0.62172900 1 Sb Sb13 1 0.25000000 0.68116800 0.12172900 1 Sb Sb14 1 0.75000000 0.18116800 0.37827100 1 Sb Sb15 1 0.75000000 0.31883200 0.87827100 1 O O16 1 0.99100600 0.10587500 0.29153100 1 O O17 1 0.00298800 0.76407900 0.03967400 1 O O18 1 0.25000000 0.30902400 0.61449400 1 O O19 1 0.99701200 0.23592100 0.96032600 1 O O20 1 0.25000000 0.62675600 0.86695900 1 O O21 1 0.25000000 0.61578700 0.68095500 1 O O22 1 0.49100600 0.60587500 0.20846900 1 O O23 1 0.50298800 0.23592100 0.96032600 1 O O24 1 0.75000000 0.69097600 0.38550600 1 O O25 1 0.50298800 0.26407900 0.46032600 1 O O26 1 0.00899400 0.89412500 0.70846900 1 O O27 1 0.00899400 0.60587500 0.20846900 1 O O28 1 0.50899400 0.10587500 0.29153100 1 O O29 1 0.75000000 0.12675600 0.63304100 1 O O30 1 0.99701200 0.26407900 0.46032600 1 O O31 1 0.49701200 0.73592100 0.53967400 1 O O32 1 0.25000000 0.48917800 0.05139500 1 O O33 1 0.25000000 0.88421300 0.18095500 1 O O34 1 0.75000000 0.37324400 0.13304100 1 O O35 1 0.49701200 0.76407900 0.03967400 1 O O36 1 0.50899400 0.39412500 0.79153100 1 O O37 1 0.49100600 0.89412500 0.70846900 1 O O38 1 0.25000000 0.87324400 0.36695900 1 O O39 1 0.75000000 0.51082200 0.94860500 1 O O40 1 0.75000000 0.38421300 0.31904500 1 O O41 1 0.99100600 0.39412500 0.79153100 1 O O42 1 0.25000000 0.19097600 0.11449400 1 O O43 1 0.75000000 0.98917800 0.44860500 1 O O44 1 0.75000000 0.80902400 0.88550600 1 O O45 1 0.75000000 0.11578700 0.81904500 1 O O46 1 0.00298800 0.73592100 0.53967400 1 O O47 1 0.25000000 0.01082200 0.55139500 1 " 622190,mp-622190,False,0.0,-0.5934343073793109,1998,"# generated using pymatgen data_Er2Mn3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.54378200 _cell_length_b 10.54378200 _cell_length_c 5.40866200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Mn3Si5 _chemical_formula_sum 'Er8 Mn12 Si20' _cell_volume 601.28819600 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.57523000 0.73706500 0.50000000 1 Er Er1 1 0.23706500 0.07523000 0.00000000 1 Er Er2 1 0.76293500 0.92477000 0.00000000 1 Er Er3 1 0.26293500 0.57523000 0.50000000 1 Er Er4 1 0.42477000 0.26293500 0.50000000 1 Er Er5 1 0.73706500 0.42477000 0.50000000 1 Er Er6 1 0.07523000 0.76293500 0.00000000 1 Er Er7 1 0.92477000 0.23706500 0.00000000 1 Mn Mn8 1 0.14420500 0.87953300 0.50000000 1 Mn Mn9 1 0.64420500 0.62046700 0.00000000 1 Mn Mn10 1 0.85579500 0.12046700 0.50000000 1 Mn Mn11 1 0.12046700 0.14420500 0.50000000 1 Mn Mn12 1 0.37953300 0.64420500 0.00000000 1 Mn Mn13 1 0.35579500 0.37953300 0.00000000 1 Mn Mn14 1 0.50000000 0.00000000 0.25000000 1 Mn Mn15 1 0.87953300 0.85579500 0.50000000 1 Mn Mn16 1 0.62046700 0.35579500 0.00000000 1 Mn Mn17 1 0.50000000 0.00000000 0.75000000 1 Mn Mn18 1 0.00000000 0.50000000 0.75000000 1 Mn Mn19 1 0.00000000 0.50000000 0.25000000 1 Si Si20 1 0.00000000 0.00000000 0.74827100 1 Si Si21 1 0.32513600 0.82513600 0.25000000 1 Si Si22 1 0.47566200 0.18397300 0.00000000 1 Si Si23 1 0.17486400 0.32513600 0.75000000 1 Si Si24 1 0.67486400 0.17486400 0.75000000 1 Si Si25 1 0.82513600 0.67486400 0.75000000 1 Si Si26 1 0.68397300 0.97566200 0.50000000 1 Si Si27 1 0.50000000 0.50000000 0.75172900 1 Si Si28 1 0.31602700 0.02433800 0.50000000 1 Si Si29 1 0.18397300 0.52433800 0.00000000 1 Si Si30 1 0.81602700 0.47566200 0.00000000 1 Si Si31 1 0.67486400 0.17486400 0.25000000 1 Si Si32 1 0.97566200 0.31602700 0.50000000 1 Si Si33 1 0.02433800 0.68397300 0.50000000 1 Si Si34 1 0.17486400 0.32513600 0.25000000 1 Si Si35 1 0.52433800 0.81602700 0.00000000 1 Si Si36 1 0.32513600 0.82513600 0.75000000 1 Si Si37 1 0.00000000 0.00000000 0.25172900 1 Si Si38 1 0.82513600 0.67486400 0.25000000 1 Si Si39 1 0.50000000 0.50000000 0.24827100 1 " 1194528,mp-1194528,False,0.030193143307693404,-0.11214254038461582,1998,"# generated using pymatgen data_Dy(FeSn)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.36990040 _cell_length_b 10.36990040 _cell_length_c 5.41210300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 128.86439674 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(FeSn)6 _chemical_formula_sum 'Dy2 Fe12 Sn12' _cell_volume 453.15643040 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.87284100 0.12715900 0.75000000 1 Dy Dy1 1 0.12715900 0.87284100 0.25000000 1 Fe Fe2 1 0.50000000 0.00000000 0.00000000 1 Fe Fe3 1 0.00000000 0.50000000 0.00000000 1 Fe Fe4 1 0.50000000 0.00000000 0.50000000 1 Fe Fe5 1 0.00000000 0.50000000 0.50000000 1 Fe Fe6 1 0.75385500 0.75385500 0.00000000 1 Fe Fe7 1 0.75385500 0.75385500 0.50000000 1 Fe Fe8 1 0.24614500 0.24614500 0.00000000 1 Fe Fe9 1 0.24614500 0.24614500 0.50000000 1 Fe Fe10 1 0.62766500 0.87825000 0.25000000 1 Fe Fe11 1 0.87825000 0.62766500 0.75000000 1 Fe Fe12 1 0.37233500 0.12175000 0.75000000 1 Fe Fe13 1 0.12175000 0.37233500 0.25000000 1 Sn Sn14 1 0.53836400 0.78706800 0.75000000 1 Sn Sn15 1 0.78706800 0.53836400 0.25000000 1 Sn Sn16 1 0.46163600 0.21293200 0.25000000 1 Sn Sn17 1 0.21293200 0.46163600 0.75000000 1 Sn Sn18 1 0.95688000 0.04312000 0.25000000 1 Sn Sn19 1 0.04312000 0.95688000 0.75000000 1 Sn Sn20 1 0.45787300 0.54212700 0.25000000 1 Sn Sn21 1 0.54212700 0.45787300 0.75000000 1 Sn Sn22 1 0.78871500 0.21128500 0.25000000 1 Sn Sn23 1 0.21128500 0.78871500 0.75000000 1 Sn Sn24 1 0.29428000 0.70572000 0.25000000 1 Sn Sn25 1 0.70572000 0.29428100 0.75000000 1 " 18500,mp-18500,False,0.0,-0.34394336987499985,1998,"# generated using pymatgen data_K3Sn4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66675800 _cell_length_b 6.94496700 _cell_length_c 12.88316500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Sn4Au _chemical_formula_sum 'K6 Sn8 Au2' _cell_volume 596.49587709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55820900 0.00000000 0.00000000 1 K K1 1 0.44179100 0.50000000 0.50000000 1 K K2 1 0.82801600 0.50000000 0.74685200 1 K K3 1 0.82801600 0.50000000 0.25314800 1 K K4 1 0.17198400 0.00000000 0.75314800 1 K K5 1 0.17198400 0.00000000 0.24685200 1 Sn Sn6 1 0.33279000 0.50000000 0.87805700 1 Sn Sn7 1 0.33279000 0.50000000 0.12194300 1 Sn Sn8 1 0.04006100 0.26829900 0.00000000 1 Sn Sn9 1 0.04006100 0.73170100 0.00000000 1 Sn Sn10 1 0.95993900 0.76829900 0.50000000 1 Sn Sn11 1 0.95993900 0.23170100 0.50000000 1 Sn Sn12 1 0.66721000 0.00000000 0.37805700 1 Sn Sn13 1 0.66721000 0.00000000 0.62194300 1 Au Au14 1 0.68728200 0.50000000 0.00000000 1 Au Au15 1 0.31271800 0.00000000 0.50000000 1 " 30961,mp-30961,False,0.0,-0.687760424166667,1998,"# generated using pymatgen data_Ca7Tl3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.68880115 _cell_length_b 12.68880115 _cell_length_c 4.88635400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 157.42354494 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7Tl3N2 _chemical_formula_sum 'Ca7 Tl3 N2' _cell_volume 302.03844029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.60022400 0.39977600 0.00000000 1 Ca Ca1 1 0.19649500 0.80350500 0.00000000 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Ca Ca3 1 0.39977600 0.60022400 0.00000000 1 Ca Ca4 1 0.90096100 0.09903900 0.50000000 1 Ca Ca5 1 0.09903900 0.90096100 0.50000000 1 Ca Ca6 1 0.80350500 0.19649500 0.00000000 1 Tl Tl7 1 0.50000000 0.50000000 0.50000000 1 Tl Tl8 1 0.29341500 0.70658500 0.50000000 1 Tl Tl9 1 0.70658500 0.29341500 0.50000000 1 N N10 1 0.10284800 0.89715200 0.00000000 1 N N11 1 0.89715200 0.10284800 0.00000000 1 " 6943,mp-6943,False,0.0,-3.377505096527778,1998,"# generated using pymatgen data_Ca4GdB3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05739407 _cell_length_b 9.05739407 _cell_length_c 3.58311286 _cell_angle_alpha 84.95874547 _cell_angle_beta 84.95874547 _cell_angle_gamma 126.51919614 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4GdB3O10 _chemical_formula_sum 'Ca4 Gd1 B3 O10' _cell_volume 231.68284913 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.44550000 0.08175700 0.34248900 1 Ca Ca1 1 0.08175700 0.44550000 0.34248900 1 Ca Ca2 1 0.52871300 0.75441200 0.67259700 1 Ca Ca3 1 0.75441200 0.52871300 0.67259700 1 Gd Gd4 1 0.00112900 0.00112900 0.99789700 1 B B5 1 0.14388400 0.75406600 0.91966900 1 B B6 1 0.75406600 0.14388400 0.91966900 1 B B7 1 0.37527900 0.37527900 0.29881000 1 O O8 1 0.20108100 0.20108100 0.39301600 1 O O9 1 0.23688300 0.69751400 0.72841400 1 O O10 1 0.82813000 0.82813000 0.57823700 1 O O11 1 0.53543000 0.38650000 0.25201000 1 O O12 1 0.38650000 0.53543000 0.25201000 1 O O13 1 0.61942500 0.96424600 0.11690900 1 O O14 1 0.96424600 0.61942500 0.11690900 1 O O15 1 0.94336300 0.22958600 0.91833200 1 O O16 1 0.22958600 0.94336300 0.91833200 1 O O17 1 0.69751400 0.23688300 0.72841400 1 " 23397,mp-23397,False,0.0005956803030304769,-1.2198672866666664,1998,"# generated using pymatgen data_MoPCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23356000 _cell_length_b 9.29794570 _cell_length_c 9.83693678 _cell_angle_alpha 100.96296959 _cell_angle_beta 96.36451332 _cell_angle_gamma 95.69650330 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoPCl9 _chemical_formula_sum 'Mo2 P2 Cl18' _cell_volume 640.59922602 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.88883400 0.36950900 0.32974100 1 Mo Mo1 1 0.11116600 0.63049100 0.67026000 1 P P2 1 0.54680400 0.18907100 0.77899100 1 P P3 1 0.45319600 0.81092900 0.22100900 1 Cl Cl4 1 0.65326100 0.89340300 0.12876700 1 Cl Cl5 1 0.34673900 0.10659700 0.87123300 1 Cl Cl6 1 0.20545600 0.48422300 0.45206400 1 Cl Cl7 1 0.79454400 0.51577700 0.54793600 1 Cl Cl8 1 0.08143800 0.83079500 0.55763100 1 Cl Cl9 1 0.91856200 0.16920500 0.44236900 1 Cl Cl10 1 0.99245000 0.76333500 0.86518100 1 Cl Cl11 1 0.00755000 0.23666500 0.13481900 1 Cl Cl12 1 0.12281300 0.42444400 0.77889800 1 Cl Cl13 1 0.87718700 0.57555600 0.22110200 1 Cl Cl14 1 0.42600800 0.71442600 0.75682500 1 Cl Cl15 1 0.57399200 0.28557400 0.24317500 1 Cl Cl16 1 0.44444800 0.19982800 0.58900800 1 Cl Cl17 1 0.55555200 0.80017200 0.41099200 1 Cl Cl18 1 0.74550900 0.05937100 0.77126100 1 Cl Cl19 1 0.25449100 0.94062900 0.22873900 1 Cl Cl20 1 0.65137800 0.38552900 0.88355400 1 Cl Cl21 1 0.34862200 0.61447100 0.11644600 1 " 627380,mp-627380,False,0.0,-2.208455920266458,1998,"# generated using pymatgen data_Mn(ReO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77380200 _cell_length_b 10.29419300 _cell_length_c 11.88671000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(ReO4)2 _chemical_formula_sum 'Mn4 Re8 O32' _cell_volume 828.87009640 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.50000000 1 Mn Mn1 1 0.00000000 0.50000000 0.75000000 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 0.00000000 0.50000000 0.25000000 1 Re Re4 1 0.26960800 0.33333300 0.50000000 1 Re Re5 1 0.26960800 0.83333300 0.75000000 1 Re Re6 1 0.26960800 0.33333300 0.00000000 1 Re Re7 1 0.26960800 0.83333300 0.25000000 1 Re Re8 1 0.73039200 0.16666700 0.25000000 1 Re Re9 1 0.73039200 0.66666700 0.50000000 1 Re Re10 1 0.73039200 0.16666700 0.75000000 1 Re Re11 1 0.73039200 0.66666700 0.00000000 1 O O12 1 0.47451000 0.16666700 0.25000000 1 O O13 1 0.47451000 0.66666700 0.50000000 1 O O14 1 0.47451000 0.16666700 0.75000000 1 O O15 1 0.47451000 0.66666700 0.00000000 1 O O16 1 0.52549000 0.33333300 0.50000000 1 O O17 1 0.52549000 0.83333300 0.75000000 1 O O18 1 0.52549000 0.33333300 0.00000000 1 O O19 1 0.52549000 0.83333300 0.25000000 1 O O20 1 0.81696500 0.08155400 0.13153200 1 O O21 1 0.81696500 0.58155400 0.38153200 1 O O22 1 0.81696500 0.08155400 0.63153200 1 O O23 1 0.81696500 0.58155400 0.88153200 1 O O24 1 0.18303500 0.17230900 0.50460100 1 O O25 1 0.18303500 0.67230900 0.75460100 1 O O26 1 0.18303500 0.17230900 0.00460100 1 O O27 1 0.18303500 0.67230900 0.25460100 1 O O28 1 0.18303500 0.40924500 0.37693100 1 O O29 1 0.18303500 0.90924500 0.62693100 1 O O30 1 0.18303500 0.40924500 0.87693100 1 O O31 1 0.18303500 0.90924500 0.12693100 1 O O32 1 0.18303500 0.41844600 0.61846800 1 O O33 1 0.18303500 0.91844600 0.86846800 1 O O34 1 0.18303500 0.41844600 0.11846800 1 O O35 1 0.18303500 0.91844600 0.36846800 1 O O36 1 0.81696500 0.32769100 0.24539900 1 O O37 1 0.81696500 0.82769100 0.49539900 1 O O38 1 0.81696500 0.32769100 0.74539900 1 O O39 1 0.81696500 0.82769100 0.99539900 1 O O40 1 0.81696500 0.09075500 0.37306900 1 O O41 1 0.81696500 0.59075500 0.62306900 1 O O42 1 0.81696500 0.09075500 0.87306900 1 O O43 1 0.81696500 0.59075500 0.12306900 1 " 550751,mp-550751,False,0.0,-3.3246161749999996,1998,"# generated using pymatgen data_BaBeSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18227714 _cell_length_b 5.18227714 _cell_length_c 5.09332408 _cell_angle_alpha 60.80142570 _cell_angle_beta 60.80142570 _cell_angle_gamma 61.39059085 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBeSiO4 _chemical_formula_sum 'Ba1 Be1 Si1 O4' _cell_volume 98.88965481 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.01722300 0.01722300 0.96865300 1 Be Be1 1 0.74718200 0.74718200 0.73710500 1 Si Si2 1 0.49874400 0.49874400 0.48548800 1 O O3 1 0.62392300 0.12162000 0.55600500 1 O O4 1 0.67444400 0.67444400 0.11235500 1 O O5 1 0.12162000 0.62392300 0.55600500 1 O O6 1 0.56786500 0.56786500 0.72368700 1 " 556712,mp-556712,False,0.0,-0.8805089489285715,1998,"# generated using pymatgen data_Ga2BiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67334700 _cell_length_b 7.67334700 _cell_length_c 12.25078500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2BiS4 _chemical_formula_sum 'Ga8 Bi4 S16' _cell_volume 721.32933473 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.50000000 0.25000000 1 Ga Ga1 1 0.00000000 0.50000000 0.00000000 1 Ga Ga2 1 0.00000000 0.50000000 0.75000000 1 Ga Ga3 1 0.50000000 0.00000000 0.50000000 1 Ga Ga4 1 0.50000000 0.00000000 0.00000000 1 Ga Ga5 1 0.50000000 0.00000000 0.75000000 1 Ga Ga6 1 0.00000000 0.50000000 0.50000000 1 Ga Ga7 1 0.50000000 0.00000000 0.25000000 1 Bi Bi8 1 0.00000000 0.00000000 0.12903900 1 Bi Bi9 1 0.50000000 0.50000000 0.37096100 1 Bi Bi10 1 0.50000000 0.50000000 0.62903900 1 Bi Bi11 1 0.00000000 0.00000000 0.87096100 1 S S12 1 0.65800700 0.16181100 0.62483600 1 S S13 1 0.34199300 0.16181100 0.37516400 1 S S14 1 0.65800700 0.83818900 0.37516400 1 S S15 1 0.84199300 0.33818900 0.87516400 1 S S16 1 0.83818900 0.65800700 0.62483600 1 S S17 1 0.66181100 0.84199300 0.87516400 1 S S18 1 0.83818900 0.34199300 0.37516400 1 S S19 1 0.84199300 0.66181100 0.12483600 1 S S20 1 0.16181100 0.65800700 0.37516400 1 S S21 1 0.15800700 0.33818900 0.12483600 1 S S22 1 0.16181100 0.34199300 0.62483600 1 S S23 1 0.33818900 0.84199300 0.12483600 1 S S24 1 0.34199300 0.83818900 0.62483600 1 S S25 1 0.15800700 0.66181100 0.87516400 1 S S26 1 0.33818900 0.15800700 0.87516400 1 S S27 1 0.66181100 0.15800700 0.12483600 1 " 31286,mp-31286,False,0.0,-0.36511311558333315,1998,"# generated using pymatgen data_K3Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.81089997 _cell_length_b 10.81089997 _cell_length_c 11.09068700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999980 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Bi _chemical_formula_sum 'K18 Bi6' _cell_volume 1122.56831308 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.78407200 1 K K1 1 0.00000000 0.00000000 0.28407200 1 K K2 1 0.66666700 0.33333300 0.23052600 1 K K3 1 0.33333300 0.66666700 0.73052600 1 K K4 1 0.66666700 0.33333300 0.73052600 1 K K5 1 0.33333300 0.66666700 0.23052600 1 K K6 1 0.31087200 0.31087200 0.08109000 1 K K7 1 0.00000000 0.31087200 0.58109000 1 K K8 1 0.31087200 0.00000000 0.58109000 1 K K9 1 0.68912800 0.00000000 0.08109000 1 K K10 1 0.00000000 0.68912800 0.08109000 1 K K11 1 0.68912800 0.68912800 0.58109000 1 K K12 1 0.35361800 0.35361800 0.41981100 1 K K13 1 0.00000000 0.35361800 0.91981100 1 K K14 1 0.35361800 0.00000000 0.91981100 1 K K15 1 0.64638200 0.00000000 0.41981100 1 K K16 1 0.00000000 0.64638200 0.41981100 1 K K17 1 0.64638200 0.64638200 0.91981100 1 Bi Bi18 1 0.66801800 0.66801800 0.25072400 1 Bi Bi19 1 0.00000000 0.66801800 0.75072400 1 Bi Bi20 1 0.66801800 0.00000000 0.75072400 1 Bi Bi21 1 0.33198200 0.00000000 0.25072400 1 Bi Bi22 1 0.00000000 0.33198200 0.25072400 1 Bi Bi23 1 0.33198200 0.33198200 0.75072400 1 " 625830,mp-625830,False,0.0,-1.4873659744999999,1998,"# generated using pymatgen data_Zn(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87176500 _cell_length_b 5.06348100 _cell_length_c 8.75225500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(HO)2 _chemical_formula_sum 'Zn4 H8 O8' _cell_volume 215.90140979 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.06757000 0.64222600 0.12339000 1 Zn Zn1 1 0.93243000 0.14222600 0.37661000 1 Zn Zn2 1 0.56757000 0.85777400 0.87661000 1 Zn Zn3 1 0.43243000 0.35777400 0.62339000 1 H H4 1 0.25740900 0.17521500 0.15835700 1 H H5 1 0.74259100 0.67521500 0.34164300 1 H H6 1 0.75740900 0.32478500 0.84164300 1 H H7 1 0.24259100 0.82478500 0.65835700 1 H H8 1 0.03091900 0.64194000 0.84728300 1 H H9 1 0.96908100 0.14194000 0.65271700 1 H H10 1 0.53091900 0.85806000 0.15271700 1 H H11 1 0.46908100 0.35806000 0.34728300 1 O O12 1 0.18828600 0.31611300 0.22896100 1 O O13 1 0.81171400 0.81611300 0.27103900 1 O O14 1 0.68828600 0.18388700 0.77103900 1 O O15 1 0.31171400 0.68388700 0.72896100 1 O O16 1 0.87913100 0.61177300 0.92288400 1 O O17 1 0.12086900 0.11177300 0.57711600 1 O O18 1 0.37913100 0.88822700 0.07711600 1 O O19 1 0.62086900 0.38822700 0.42288400 1 " 1017552,mp-1017552,False,0.07091665200000197,-1.5708105630000007,1998,"# generated using pymatgen data_Bi2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87894619 _cell_length_b 3.87894619 _cell_length_c 6.02267400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000331 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2O3 _chemical_formula_sum 'Bi2 O3' _cell_volume 78.47792003 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.66666700 0.33333300 0.75604800 1 Bi Bi1 1 0.33333300 0.66666700 0.24395200 1 O O2 1 0.66666700 0.33333300 0.36794800 1 O O3 1 0.33333300 0.66666700 0.63205200 1 O O4 1 0.00000000 0.00000000 0.00000000 1 " 31285,mp-31285,False,0.0,-0.8475199151920062,1998,"# generated using pymatgen data_Cs2PdSe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.79849480 _cell_length_b 12.79849480 _cell_length_c 12.79849480 _cell_angle_alpha 106.13068055 _cell_angle_beta 106.13068055 _cell_angle_gamma 116.38123651 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PdSe8 _chemical_formula_sum 'Cs8 Pd4 Se32' _cell_volume 1596.00972347 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.61640900 0.88359100 0.50000000 1 Cs Cs1 1 0.13359100 0.13359100 0.76718100 1 Cs Cs2 1 0.36640900 0.36640900 0.23281900 1 Cs Cs3 1 0.38359100 0.11640900 0.50000000 1 Cs Cs4 1 0.86640900 0.63359100 0.00000000 1 Cs Cs5 1 0.88359100 0.38359100 0.26718100 1 Cs Cs6 1 0.11640900 0.61640900 0.73281900 1 Cs Cs7 1 0.63359100 0.86640900 0.00000000 1 Pd Pd8 1 0.75000000 0.25000000 0.50000000 1 Pd Pd9 1 0.50000000 0.50000000 0.00000000 1 Pd Pd10 1 0.25000000 0.75000000 0.50000000 1 Pd Pd11 1 0.00000000 0.00000000 0.00000000 1 Se Se12 1 0.79209700 0.12927700 0.84990900 1 Se Se13 1 0.19218900 0.54209700 0.16282100 1 Se Se14 1 0.37927700 0.02936800 0.83717900 1 Se Se15 1 0.27936800 0.94218900 0.15009100 1 Se Se16 1 0.37072300 0.70790300 0.15009100 1 Se Se17 1 0.95790300 0.30781100 0.83717900 1 Se Se18 1 0.47063200 0.12072300 0.16282100 1 Se Se19 1 0.55781100 0.22063200 0.84990900 1 Se Se20 1 0.45790300 0.62072300 0.65009100 1 Se Se21 1 0.05781100 0.20790300 0.33717900 1 Se Se22 1 0.87072300 0.72063200 0.66282100 1 Se Se23 1 0.97063200 0.80781100 0.34990900 1 Se Se24 1 0.77166000 0.40048200 0.68688500 1 Se Se25 1 0.65048200 0.46359700 0.12882200 1 Se Se26 1 0.33477500 0.52166000 0.87117800 1 Se Se27 1 0.71359700 0.08477500 0.31311500 1 Se Se28 1 0.09951800 0.72834000 0.31311500 1 Se Se29 1 0.03640300 0.84951800 0.87117800 1 Se Se30 1 0.97834000 0.16522500 0.12882200 1 Se Se31 1 0.41522500 0.78640300 0.68688500 1 Se Se32 1 0.47834000 0.34951800 0.81311500 1 Se Se33 1 0.59951800 0.28640300 0.37117800 1 Se Se34 1 0.91522500 0.22834000 0.62882200 1 Se Se35 1 0.53640300 0.66522500 0.18688500 1 Se Se36 1 0.15048200 0.02166000 0.18688500 1 Se Se37 1 0.21359700 0.90048200 0.62882200 1 Se Se38 1 0.27166000 0.58477500 0.37117800 1 Se Se39 1 0.83477500 0.96359700 0.81311500 1 Se Se40 1 0.69218900 0.52936800 0.65009100 1 Se Se41 1 0.77936800 0.62927700 0.33717900 1 Se Se42 1 0.29209700 0.44218900 0.66282100 1 Se Se43 1 0.87927700 0.04209700 0.34990900 1 " 1189288,mp-1189288,False,0.2270312299999988,-2.0354145097500003,1998,"# generated using pymatgen data_KAs(OF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00189912 _cell_length_b 6.53685622 _cell_length_c 8.11048139 _cell_angle_alpha 86.19845835 _cell_angle_beta 72.03956449 _cell_angle_gamma 77.58384335 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAs(OF2)2 _chemical_formula_sum 'K2 As2 O4 F8' _cell_volume 246.36332855 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10253100 0.25000000 0.79493800 1 K K1 1 0.89746900 0.75000000 0.20506200 1 As As2 1 0.63443100 0.75000000 0.73113800 1 As As3 1 0.36556900 0.25000000 0.26886200 1 O O4 1 0.49543200 0.82930800 0.54848300 1 O O5 1 0.95608500 0.67069200 0.54848300 1 O O6 1 0.50456800 0.17069200 0.45151700 1 O O7 1 0.04391500 0.32930800 0.45151700 1 F F8 1 0.72719800 0.99764400 0.74338000 1 F F9 1 0.52942200 0.50235600 0.74338000 1 F F10 1 0.27280200 0.00235600 0.25662000 1 F F11 1 0.47057800 0.49764400 0.25662000 1 F F12 1 0.30124200 0.84698400 0.89437100 1 F F13 1 0.80438600 0.65301600 0.89437100 1 F F14 1 0.69875800 0.15301600 0.10562900 1 F F15 1 0.19561400 0.34698400 0.10562900 1 " 561185,mp-561185,False,0.0,-0.7879107417241377,1998,"# generated using pymatgen data_Cs2Sn2Hg3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96670300 _cell_length_b 8.14256839 _cell_length_c 9.53380994 _cell_angle_alpha 108.22884339 _cell_angle_beta 92.89387139 _cell_angle_gamma 108.64865145 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Sn2Hg3S8 _chemical_formula_sum 'Cs2 Sn2 Hg3 S8' _cell_volume 479.85674052 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.11108800 0.45748100 0.74617300 1 Cs Cs1 1 0.88891200 0.54251900 0.25382700 1 Sn Sn2 1 0.74289100 0.83843600 0.74091000 1 Sn Sn3 1 0.25710900 0.16156400 0.25909000 1 Hg Hg4 1 0.33279700 0.08211000 0.88330900 1 Hg Hg5 1 0.50000000 0.00000000 0.50000000 1 Hg Hg6 1 0.66720300 0.91789000 0.11669100 1 S S7 1 0.92639400 0.13597100 0.33954600 1 S S8 1 0.33707700 0.35416100 0.10671300 1 S S9 1 0.49874700 0.29190800 0.49641400 1 S S10 1 0.72046500 0.13432000 0.88127400 1 S S11 1 0.50125300 0.70809200 0.50358600 1 S S12 1 0.27953500 0.86568000 0.11872600 1 S S13 1 0.07360600 0.86402900 0.66045400 1 S S14 1 0.66292300 0.64583900 0.89328700 1 " 561174,mp-561174,False,0.0014107291999989613,-1.6566104337999996,1998,"# generated using pymatgen data_Ba2Cu4Te4Cl4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38941910 _cell_length_b 9.40654181 _cell_length_c 12.38219641 _cell_angle_alpha 110.91210585 _cell_angle_beta 98.36329113 _cell_angle_gamma 108.20505961 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Cu4Te4Cl4O11 _chemical_formula_sum 'Ba4 Cu8 Te8 Cl8 O22' _cell_volume 928.86715249 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.52140800 0.78402000 0.55823100 1 Ba Ba1 1 0.98122000 0.71975200 0.44880300 1 Ba Ba2 1 0.47859200 0.21598000 0.44176900 1 Ba Ba3 1 0.01878000 0.28024800 0.55119700 1 Cu Cu4 1 0.69057700 0.55429900 0.01736900 1 Cu Cu5 1 0.30942300 0.44570100 0.98263100 1 Cu Cu6 1 0.31406400 0.10059200 0.67070200 1 Cu Cu7 1 0.76722900 0.90553200 0.98497100 1 Cu Cu8 1 0.23277100 0.09446800 0.01502900 1 Cu Cu9 1 0.18759500 0.40064100 0.32939800 1 Cu Cu10 1 0.81240500 0.59935900 0.67060200 1 Cu Cu11 1 0.68593600 0.89940800 0.32929800 1 Te Te12 1 0.78176100 0.22142100 0.24121300 1 Te Te13 1 0.72858700 0.25480500 0.73884800 1 Te Te14 1 0.27141300 0.74519500 0.26115200 1 Te Te15 1 0.21823900 0.77857900 0.75878700 1 Te Te16 1 0.97436700 0.02475100 0.75791300 1 Te Te17 1 0.02563300 0.97524900 0.24208700 1 Te Te18 1 0.44850100 0.52353100 0.73638500 1 Te Te19 1 0.55149900 0.47646900 0.26361500 1 Cl Cl20 1 0.83762300 0.68555300 0.91849200 1 Cl Cl21 1 0.16237700 0.31444700 0.08150800 1 Cl Cl22 1 0.37170400 0.03929900 0.14155500 1 Cl Cl23 1 0.12939900 0.46286300 0.84752800 1 Cl Cl24 1 0.62829600 0.96070100 0.85844500 1 Cl Cl25 1 0.87060100 0.53713700 0.15247200 1 Cl Cl26 1 0.53072500 0.69935800 0.08262700 1 Cl Cl27 1 0.46927500 0.30064200 0.91737300 1 O O28 1 0.87275200 0.04966100 0.16187000 1 O O29 1 0.08750500 0.05471500 0.64643700 1 O O30 1 0.22865300 0.63557600 0.36247400 1 O O31 1 0.80618100 0.09257000 0.65503700 1 O O32 1 0.19381900 0.90743000 0.34496300 1 O O33 1 0.32922600 0.29508200 0.63446700 1 O O34 1 0.91249500 0.94528500 0.35356300 1 O O35 1 0.77134700 0.36442400 0.63752600 1 O O36 1 0.97887900 0.38148200 0.35290800 1 O O37 1 0.16574000 0.19573900 0.34987100 1 O O38 1 0.30829300 0.58987500 0.65459200 1 O O39 1 0.41680400 0.45208700 0.36225100 1 O O40 1 0.12724800 0.95033900 0.83813000 1 O O41 1 0.58319600 0.54791300 0.63774900 1 O O42 1 0.02112100 0.61851800 0.64709200 1 O O43 1 0.83426000 0.80426100 0.65012900 1 O O44 1 0.69170700 0.41012500 0.34540800 1 O O45 1 0.72285500 0.12867600 0.34992800 1 O O46 1 0.48012000 0.88493700 0.35973600 1 O O47 1 0.67077400 0.70491800 0.36553300 1 O O48 1 0.51988000 0.11506300 0.64026400 1 O O49 1 0.27714500 0.87132400 0.65007200 1 " 31284,mp-31284,False,0.016393425833333364,-0.06140384275862054,1998,"# generated using pymatgen data_NaSn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41304000 _cell_length_b 6.41304000 _cell_length_c 8.98792100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSn5 _chemical_formula_sum 'Na2 Sn10' _cell_volume 369.64696435 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.79423600 1 Na Na1 1 0.00000000 0.50000000 0.20576400 1 Sn Sn2 1 0.34250800 0.84250800 0.18277500 1 Sn Sn3 1 0.84250800 0.65749200 0.81722500 1 Sn Sn4 1 0.15749200 0.34250800 0.81722500 1 Sn Sn5 1 0.65749200 0.15749200 0.18277500 1 Sn Sn6 1 0.25166500 0.75166500 0.49899900 1 Sn Sn7 1 0.75166500 0.74833500 0.50100100 1 Sn Sn8 1 0.24833500 0.25166500 0.50100100 1 Sn Sn9 1 0.74833500 0.24833500 0.49899900 1 Sn Sn10 1 0.50000000 0.50000000 0.00000000 1 Sn Sn11 1 0.00000000 0.00000000 0.00000000 1 " 561150,mp-561150,False,0.0013788487500008273,-0.8216679334374994,1998,"# generated using pymatgen data_Yb(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.43058236 _cell_length_b 9.43058236 _cell_length_c 5.87820500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000252 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(ClO4)3 _chemical_formula_sum 'Yb2 Cl6 O24' _cell_volume 452.74365539 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.66666700 0.33333300 0.75000000 1 Yb Yb1 1 0.33333300 0.66666700 0.25000000 1 Cl Cl2 1 0.29619200 0.90566600 0.75000000 1 Cl Cl3 1 0.70380800 0.09433400 0.25000000 1 Cl Cl4 1 0.60947400 0.70380800 0.75000000 1 Cl Cl5 1 0.39052600 0.29619200 0.25000000 1 Cl Cl6 1 0.09433400 0.39052600 0.75000000 1 Cl Cl7 1 0.90566600 0.60947400 0.25000000 1 O O8 1 0.78306600 0.80906700 0.75000000 1 O O9 1 0.96939400 0.43836400 0.75000000 1 O O10 1 0.46897000 0.03060600 0.75000000 1 O O11 1 0.19093300 0.97399900 0.75000000 1 O O12 1 0.97399900 0.78306600 0.25000000 1 O O13 1 0.46203600 0.26281600 0.45086300 1 O O14 1 0.19922000 0.46203600 0.95086300 1 O O15 1 0.53103000 0.96939400 0.25000000 1 O O16 1 0.53796400 0.73718400 0.95086300 1 O O17 1 0.03060600 0.56163600 0.25000000 1 O O18 1 0.02600100 0.21693400 0.75000000 1 O O19 1 0.26281600 0.80078000 0.54913700 1 O O20 1 0.80078000 0.53796400 0.45086300 1 O O21 1 0.46203600 0.26281600 0.04913700 1 O O22 1 0.53796400 0.73718400 0.54913700 1 O O23 1 0.26281600 0.80078000 0.95086300 1 O O24 1 0.80078000 0.53796400 0.04913700 1 O O25 1 0.56163600 0.53103000 0.75000000 1 O O26 1 0.43836400 0.46897000 0.25000000 1 O O27 1 0.19922000 0.46203600 0.54913700 1 O O28 1 0.73718400 0.19922000 0.04913700 1 O O29 1 0.21693400 0.19093300 0.25000000 1 O O30 1 0.73718400 0.19922000 0.45086300 1 O O31 1 0.80906700 0.02600100 0.25000000 1 " 613162,mp-613162,False,0.003953904000003838,-0.9649357139924568,1998,"# generated using pymatgen data_CsSnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22774000 _cell_length_b 7.64469608 _cell_length_c 8.20689683 _cell_angle_alpha 97.41780048 _cell_angle_beta 115.03052770 _cell_angle_gamma 107.84796298 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSnSe3 _chemical_formula_sum 'Cs2 Sn2 Se6' _cell_volume 373.08079118 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.22932700 0.19113600 0.86183900 1 Cs Cs1 1 0.77067300 0.80886400 0.13816100 1 Sn Sn2 1 0.22127700 0.51066500 0.42634400 1 Sn Sn3 1 0.77872300 0.48933500 0.57365600 1 Se Se4 1 0.66064900 0.77533300 0.55847800 1 Se Se5 1 0.18340200 0.61399900 0.12099300 1 Se Se6 1 0.33935100 0.22466700 0.44152200 1 Se Se7 1 0.22461500 0.69798000 0.71518500 1 Se Se8 1 0.77538500 0.30202000 0.28481500 1 Se Se9 1 0.81659800 0.38600100 0.87900700 1 " 1102660,mp-1102660,False,0.07368650500000218,-0.35739859166666577,1998,"# generated using pymatgen data_FeCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78061700 _cell_length_b 4.88656400 _cell_length_c 7.12575000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCoSi _chemical_formula_sum 'Fe4 Co4 Si4' _cell_volume 131.64272255 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.75000000 0.45563700 0.22604100 1 Fe Fe1 1 0.75000000 0.95563700 0.27395900 1 Fe Fe2 1 0.25000000 0.54436300 0.77395900 1 Fe Fe3 1 0.25000000 0.04436300 0.72604100 1 Co Co4 1 0.75000000 0.32174900 0.56371600 1 Co Co5 1 0.75000000 0.82174900 0.93628400 1 Co Co6 1 0.25000000 0.67825100 0.43628500 1 Co Co7 1 0.25000000 0.17825100 0.06371500 1 Si Si8 1 0.75000000 0.29221300 0.89395200 1 Si Si9 1 0.75000000 0.79221300 0.60604800 1 Si Si10 1 0.25000000 0.70778700 0.10604800 1 Si Si11 1 0.25000000 0.20778700 0.39395200 1 " 1189297,mp-1189297,False,0.021631132777777395,-1.8571031359770116,1998,"# generated using pymatgen data_Cs3NiCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.99320812 _cell_length_b 9.99320812 _cell_length_c 9.99320812 _cell_angle_alpha 124.74537208 _cell_angle_beta 124.74537208 _cell_angle_gamma 81.96020924 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3NiCl5 _chemical_formula_sum 'Cs6 Ni2 Cl10' _cell_volume 648.02901548 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.00000000 1 Cs Cs1 1 0.25000000 0.25000000 0.00000000 1 Cs Cs2 1 0.16764200 0.66764200 0.83528400 1 Cs Cs3 1 0.83235800 0.33235800 0.16471600 1 Cs Cs4 1 0.66764200 0.83235800 0.50000000 1 Cs Cs5 1 0.33235800 0.16764200 0.50000000 1 Ni Ni6 1 0.75000000 0.25000000 0.50000000 1 Ni Ni7 1 0.25000000 0.75000000 0.50000000 1 Cl Cl8 1 0.00000000 0.00000000 0.00000000 1 Cl Cl9 1 0.50000000 0.50000000 0.00000000 1 Cl Cl10 1 0.47674500 0.97674500 0.76326600 1 Cl Cl11 1 0.21347900 0.71347900 0.23673400 1 Cl Cl12 1 0.97674500 0.21347900 0.50000000 1 Cl Cl13 1 0.71347900 0.47674500 0.50000000 1 Cl Cl14 1 0.52325500 0.02325500 0.23673400 1 Cl Cl15 1 0.78652100 0.28652100 0.76326600 1 Cl Cl16 1 0.02325500 0.78652100 0.50000000 1 Cl Cl17 1 0.28652100 0.52325500 0.50000000 1 " 22794,mp-22794,False,0.0,-0.9935486855555548,1998,"# generated using pymatgen data_TmGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28738600 _cell_length_b 6.85110600 _cell_length_c 7.54098300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmGeRh _chemical_formula_sum 'Tm4 Ge4 Rh4' _cell_volume 221.50382704 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.25000000 0.00365600 0.80454200 1 Tm Tm1 1 0.75000000 0.99634400 0.19545800 1 Tm Tm2 1 0.25000000 0.50365600 0.69545800 1 Tm Tm3 1 0.75000000 0.49634400 0.30454200 1 Ge Ge4 1 0.25000000 0.28613100 0.10689600 1 Ge Ge5 1 0.75000000 0.71386900 0.89310400 1 Ge Ge6 1 0.25000000 0.78613100 0.39310400 1 Ge Ge7 1 0.75000000 0.21386900 0.60689600 1 Rh Rh8 1 0.75000000 0.84300700 0.56674500 1 Rh Rh9 1 0.25000000 0.15699300 0.43325500 1 Rh Rh10 1 0.75000000 0.34300700 0.93325500 1 Rh Rh11 1 0.25000000 0.65699300 0.06674500 1 " 1102536,mp-1102536,False,0.0,-1.2135572549999996,1998,"# generated using pymatgen data_AlCuBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79431300 _cell_length_b 5.79431300 _cell_length_c 10.72024100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuBr4 _chemical_formula_sum 'Al2 Cu2 Br8' _cell_volume 359.92204823 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.50000000 0.75000000 1 Al Al1 1 0.50000000 0.00000000 0.25000000 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 Br Br4 1 0.23206900 0.73993100 0.87372000 1 Br Br5 1 0.76793100 0.26006900 0.87372000 1 Br Br6 1 0.23206900 0.26006900 0.62628000 1 Br Br7 1 0.76793100 0.73993100 0.62628000 1 Br Br8 1 0.73993100 0.76793100 0.12628000 1 Br Br9 1 0.26006900 0.23206900 0.12628000 1 Br Br10 1 0.26006900 0.76793100 0.37372000 1 Br Br11 1 0.73993100 0.23206900 0.37372000 1 " 624234,mp-624234,False,0.0006745300000110532,-1.5669250112500004,1998,"# generated using pymatgen data_TePb2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26527782 _cell_length_b 7.26527782 _cell_length_c 7.65945779 _cell_angle_alpha 59.15251865 _cell_angle_beta 59.15251865 _cell_angle_gamma 47.39780778 _symmetry_Int_Tables_number 1 _chemical_formula_structural TePb2O5 _chemical_formula_sum 'Te2 Pb4 O10' _cell_volume 246.55794477 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.95546500 0.94695100 0.31250500 1 Te Te1 1 0.94695100 0.95546500 0.81250500 1 Pb Pb2 1 0.60376000 0.60995100 0.31841000 1 Pb Pb3 1 0.30699700 0.27592600 0.31904400 1 Pb Pb4 1 0.60995100 0.60376000 0.81841000 1 Pb Pb5 1 0.27592600 0.30699700 0.81904400 1 O O6 1 0.30239100 0.71514500 0.68207000 1 O O7 1 0.23181500 0.00073900 0.18520700 1 O O8 1 0.59389900 0.19769900 0.94136900 1 O O9 1 0.71514500 0.30239100 0.18207000 1 O O10 1 0.00073900 0.23181500 0.68520700 1 O O11 1 0.19769900 0.59389900 0.44136900 1 O O12 1 0.89315200 0.67807700 0.94594200 1 O O13 1 0.67807700 0.89315200 0.44594200 1 O O14 1 0.08044700 0.82311700 0.06151500 1 O O15 1 0.82311700 0.08044700 0.56151500 1 " 560249,mp-560249,False,0.39116117886160584,-0.420453367142858,1998,"# generated using pymatgen data_SiH8C2NClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92538300 _cell_length_b 6.73017938 _cell_length_c 9.03572234 _cell_angle_alpha 100.93486809 _cell_angle_beta 101.46509600 _cell_angle_gamma 96.25128808 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH8C2NClO _chemical_formula_sum 'Si2 H16 C4 N2 Cl2 O2' _cell_volume 342.68527014 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.94041800 0.29671600 0.67974700 1 Si Si1 1 0.05958200 0.70328400 0.32025300 1 H H2 1 0.48949500 0.89887200 0.74608500 1 H H3 1 0.84356100 0.48848300 0.71988600 1 H H4 1 0.75411300 0.84889700 0.85968000 1 H H5 1 0.82720200 0.15585800 0.52978000 1 H H6 1 0.51207100 0.22098900 0.93336700 1 H H7 1 0.24588700 0.15110300 0.14032000 1 H H8 1 0.21788400 0.81712500 0.95100800 1 H H9 1 0.48792900 0.77901100 0.06663300 1 H H10 1 0.23642200 0.58948300 0.02703800 1 H H11 1 0.78211600 0.18287500 0.04899200 1 H H12 1 0.27018400 0.14359200 0.34095500 1 H H13 1 0.15643900 0.51151700 0.28011400 1 H H14 1 0.72981600 0.85640800 0.65904500 1 H H15 1 0.51050500 0.10112800 0.25391500 1 H H16 1 0.76357800 0.41051700 0.97296200 1 H H17 1 0.17279800 0.84414200 0.47022000 1 C C18 1 0.31951300 0.07684000 0.23378200 1 C C19 1 0.68048700 0.92316000 0.76621800 1 C C20 1 0.70262900 0.24560900 0.95028400 1 C C21 1 0.29737100 0.75439100 0.04971600 1 N N22 1 0.24003400 0.85612200 0.19234600 1 N N23 1 0.75996600 0.14387800 0.80765400 1 Cl Cl24 1 0.27058000 0.40710600 0.64317700 1 Cl Cl25 1 0.72942000 0.59289400 0.35682300 1 O O26 1 0.02019500 0.18058900 0.82853400 1 O O27 1 0.97980500 0.81941100 0.17146600 1 " 22821,mp-22821,False,0.0,-2.4496090049305557,1998,"# generated using pymatgen data_SnP2PbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.07305100 _cell_length_b 4.93070700 _cell_length_c 10.01866177 _cell_angle_alpha 63.21520679 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnP2PbO8 _chemical_formula_sum 'Sn4 P8 Pb4 O32' _cell_volume 664.70396225 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.14154000 0.18612500 0.55019800 1 Sn Sn1 1 0.64154000 0.81387500 0.94980200 1 Sn Sn2 1 0.85846000 0.81387500 0.44980200 1 Sn Sn3 1 0.35846000 0.18612500 0.05019800 1 P P4 1 0.02349000 0.55272400 0.70348200 1 P P5 1 0.52349000 0.44727600 0.79651800 1 P P6 1 0.97651000 0.44727600 0.29651800 1 P P7 1 0.47651000 0.55272400 0.20348200 1 P P8 1 0.73742700 0.17194300 0.60947700 1 P P9 1 0.23742700 0.82805700 0.89052300 1 P P10 1 0.26257300 0.82805700 0.39052300 1 P P11 1 0.76257300 0.17194300 0.10947700 1 Pb Pb12 1 0.39939800 0.12501600 0.58917000 1 Pb Pb13 1 0.89939800 0.87498400 0.91083000 1 Pb Pb14 1 0.60060200 0.87498400 0.41083000 1 Pb Pb15 1 0.10060200 0.12501600 0.08917000 1 O O16 1 0.10730100 0.43211800 0.66075300 1 O O17 1 0.60730100 0.56788200 0.83924700 1 O O18 1 0.89269900 0.56788200 0.33924700 1 O O19 1 0.39269900 0.43211800 0.16075300 1 O O20 1 0.03916900 0.89434000 0.66230200 1 O O21 1 0.53916900 0.10566000 0.83769800 1 O O22 1 0.96083100 0.10566000 0.33769800 1 O O23 1 0.46083100 0.89434000 0.16230200 1 O O24 1 0.93793100 0.52255600 0.62417300 1 O O25 1 0.43793100 0.47744400 0.87582700 1 O O26 1 0.06206900 0.47744400 0.37582700 1 O O27 1 0.56206900 0.52255600 0.12417300 1 O O28 1 0.50460200 0.62852700 0.62721200 1 O O29 1 0.00460200 0.37147300 0.87278800 1 O O30 1 0.49539800 0.37147300 0.37278800 1 O O31 1 0.99539800 0.62852700 0.12721200 1 O O32 1 0.84834300 0.10948200 0.04931500 1 O O33 1 0.34834300 0.89051800 0.45068500 1 O O34 1 0.15165700 0.89051800 0.95068500 1 O O35 1 0.65165700 0.10948200 0.54931500 1 O O36 1 0.75045300 0.52669300 0.03546200 1 O O37 1 0.25045300 0.47330700 0.46453800 1 O O38 1 0.24954700 0.47330700 0.96453800 1 O O39 1 0.74954700 0.52669300 0.53546200 1 O O40 1 0.67878700 0.01746000 0.08325300 1 O O41 1 0.17878700 0.98254000 0.41674700 1 O O42 1 0.32121300 0.98254000 0.91674700 1 O O43 1 0.82121300 0.01746000 0.58325300 1 O O44 1 0.26592500 0.93506000 0.21709400 1 O O45 1 0.76592500 0.06494000 0.28290600 1 O O46 1 0.73407500 0.06494000 0.78290600 1 O O47 1 0.23407500 0.93506000 0.71709400 1 " 6628,mp-6628,False,0.08047131028787913,-1.0390175229937306,1998,"# generated using pymatgen data_CsCd(NO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58508289 _cell_length_b 5.58508289 _cell_length_c 5.58508276 _cell_angle_alpha 90.31035452 _cell_angle_beta 90.31035452 _cell_angle_gamma 90.31034134 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCd(NO2)3 _chemical_formula_sum 'Cs1 Cd1 N3 O6' _cell_volume 174.20863418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.44527000 0.44527000 0.44527000 1 Cd Cd1 1 0.98025600 0.98025600 0.98025600 1 N N2 1 0.52675200 0.95781400 0.93229400 1 N N3 1 0.95781400 0.93229400 0.52675200 1 N N4 1 0.93229400 0.52675200 0.95781400 1 O O5 1 0.75919000 0.93442400 0.42177400 1 O O6 1 0.42177400 0.75919000 0.93442400 1 O O7 1 0.93575900 0.39401300 0.14192200 1 O O8 1 0.14192200 0.93575900 0.39401300 1 O O9 1 0.39401300 0.14192200 0.93575900 1 O O10 1 0.93442400 0.42177400 0.75919000 1 " 18498,mp-18498,False,0.0,-2.917557888787879,1998,"# generated using pymatgen data_Sr3YRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86380976 _cell_length_b 6.86380976 _cell_length_c 6.86381026 _cell_angle_alpha 92.05698322 _cell_angle_beta 92.05698322 _cell_angle_gamma 92.05698496 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3YRhO6 _chemical_formula_sum 'Sr6 Y2 Rh2 O12' _cell_volume 322.72653871 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.88126400 0.61873600 1 Sr Sr1 1 0.88126400 0.61873600 0.25000000 1 Sr Sr2 1 0.75000000 0.11873600 0.38126400 1 Sr Sr3 1 0.38126400 0.75000000 0.11873600 1 Sr Sr4 1 0.11873600 0.38126400 0.75000000 1 Sr Sr5 1 0.61873600 0.25000000 0.88126400 1 Y Y6 1 0.75000000 0.75000000 0.75000000 1 Y Y7 1 0.25000000 0.25000000 0.25000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.59028700 0.79196600 0.45594100 1 O O11 1 0.45594100 0.59028700 0.79196600 1 O O12 1 0.79196600 0.45594100 0.59028700 1 O O13 1 0.90971300 0.04405900 0.70803400 1 O O14 1 0.70803400 0.90971300 0.04405900 1 O O15 1 0.04405900 0.70803400 0.90971300 1 O O16 1 0.40971300 0.20803400 0.54405900 1 O O17 1 0.54405900 0.40971300 0.20803400 1 O O18 1 0.20803400 0.54405900 0.40971300 1 O O19 1 0.09028700 0.95594100 0.29196600 1 O O20 1 0.95594100 0.29196600 0.09028700 1 O O21 1 0.29196600 0.09028700 0.95594100 1 " 22904,mp-22904,False,0.0,-2.8034979433333334,1998,"# generated using pymatgen data_CaCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43903300 _cell_length_b 6.43903300 _cell_length_c 4.22321700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCl2 _chemical_formula_sum 'Ca2 Cl4' _cell_volume 175.09941652 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.50000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Cl Cl2 1 0.69566700 0.69566700 0.00000000 1 Cl Cl3 1 0.19566700 0.80433300 0.50000000 1 Cl Cl4 1 0.30433300 0.30433300 0.00000000 1 Cl Cl5 1 0.80433300 0.19566700 0.50000000 1 " 624249,mp-624249,False,0.1205805559090889,0.028744182272727802,1998,"# generated using pymatgen data_Zn(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69231200 _cell_length_b 7.70788200 _cell_length_c 12.13681100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(C2N3)2 _chemical_formula_sum 'Zn4 C16 N24' _cell_volume 719.60891871 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.75000000 0.73090300 0.15161100 1 Zn Zn1 1 0.25000000 0.26909700 0.84838900 1 Zn Zn2 1 0.25000000 0.76909700 0.65161100 1 Zn Zn3 1 0.75000000 0.23090300 0.34838900 1 C C4 1 0.25000000 0.41826600 0.52246800 1 C C5 1 0.25000000 0.62201700 0.97472600 1 C C6 1 0.75000000 0.87798300 0.47472600 1 C C7 1 0.25000000 0.91826600 0.97753200 1 C C8 1 0.60110100 0.72294700 0.77222200 1 C C9 1 0.39889900 0.77705300 0.27222200 1 C C10 1 0.60110100 0.22294700 0.72777800 1 C C11 1 0.75000000 0.37798300 0.02527400 1 C C12 1 0.10110100 0.27705300 0.22777800 1 C C13 1 0.89889900 0.22294700 0.72777800 1 C C14 1 0.10110100 0.77705300 0.27222200 1 C C15 1 0.39889900 0.27705300 0.22777800 1 C C16 1 0.75000000 0.58173400 0.47753200 1 C C17 1 0.89889900 0.72294700 0.77222200 1 C C18 1 0.75000000 0.08173400 0.02246800 1 C C19 1 0.25000000 0.12201700 0.52527400 1 N N20 1 0.04148900 0.76232500 0.74681700 1 N N21 1 0.25000000 0.26908900 0.47467600 1 N N22 1 0.75000000 0.17190900 0.69243900 1 N N23 1 0.75000000 0.43959700 0.44243800 1 N N24 1 0.75000000 0.23091100 0.97467600 1 N N25 1 0.95851100 0.23767500 0.25318300 1 N N26 1 0.04148900 0.26232500 0.75318300 1 N N27 1 0.25000000 0.32809100 0.19243900 1 N N28 1 0.75000000 0.01777500 0.43619300 1 N N29 1 0.25000000 0.82809100 0.30756100 1 N N30 1 0.45851100 0.76232500 0.74681700 1 N N31 1 0.25000000 0.56040300 0.55756200 1 N N32 1 0.54148900 0.23767500 0.25318300 1 N N33 1 0.95851100 0.73767500 0.24681700 1 N N34 1 0.25000000 0.76908900 0.02532400 1 N N35 1 0.25000000 0.06040300 0.94243800 1 N N36 1 0.45851100 0.26232500 0.75318300 1 N N37 1 0.25000000 0.98222500 0.56380700 1 N N38 1 0.75000000 0.67190900 0.80756100 1 N N39 1 0.75000000 0.51777500 0.06380700 1 N N40 1 0.25000000 0.48222500 0.93619300 1 N N41 1 0.75000000 0.93959700 0.05756200 1 N N42 1 0.75000000 0.73091100 0.52532400 1 N N43 1 0.54148900 0.73767500 0.24681700 1 " 613927,mp-613927,False,0.16203941988095316,-1.0711232325714282,1998,"# generated using pymatgen data_KCeCuTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45699900 _cell_length_b 4.45699900 _cell_length_c 21.15702300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCeCuTe4 _chemical_formula_sum 'K2 Ce2 Cu2 Te8' _cell_volume 420.28087859 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.14260600 1 K K1 1 0.50000000 0.00000000 0.85739400 1 Ce Ce2 1 0.50000000 0.00000000 0.40006700 1 Ce Ce3 1 0.00000000 0.50000000 0.59993300 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Cu Cu5 1 0.50000000 0.50000000 0.00000000 1 Te Te6 1 0.50000000 0.50000000 0.71568400 1 Te Te7 1 0.00000000 0.50000000 0.92995800 1 Te Te8 1 0.00000000 0.00000000 0.28431600 1 Te Te9 1 0.50000000 0.00000000 0.55663800 1 Te Te10 1 0.00000000 0.50000000 0.44336200 1 Te Te11 1 0.00000000 0.00000000 0.71568400 1 Te Te12 1 0.50000000 0.50000000 0.28431600 1 Te Te13 1 0.50000000 0.00000000 0.07004200 1 " 4957,mp-4957,False,0.05893100075002344,-3.157008141,1998,"# generated using pymatgen data_CaNbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55886600 _cell_length_b 5.71631700 _cell_length_c 7.98312100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNbO3 _chemical_formula_sum 'Ca4 Nb4 O12' _cell_volume 253.67357057 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00871800 0.05194800 0.25000000 1 Ca Ca1 1 0.50871800 0.44805200 0.75000000 1 Ca Ca2 1 0.49128200 0.55194800 0.25000000 1 Ca Ca3 1 0.99128200 0.94805200 0.75000000 1 Nb Nb4 1 0.50000000 0.00000000 0.00000000 1 Nb Nb5 1 0.00000000 0.50000000 0.00000000 1 Nb Nb6 1 0.00000000 0.50000000 0.50000000 1 Nb Nb7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.80095200 0.20329700 0.54553600 1 O O9 1 0.30095200 0.29670300 0.45446400 1 O O10 1 0.69904800 0.70329700 0.95446400 1 O O11 1 0.19904800 0.79670300 0.04553600 1 O O12 1 0.19904800 0.79670300 0.45446400 1 O O13 1 0.69904800 0.70329700 0.54553600 1 O O14 1 0.30095200 0.29670300 0.04553600 1 O O15 1 0.80095200 0.20329700 0.95446400 1 O O16 1 0.58759900 0.97227600 0.25000000 1 O O17 1 0.08759900 0.52772400 0.75000000 1 O O18 1 0.91240100 0.47227600 0.25000000 1 O O19 1 0.41240100 0.02772400 0.75000000 1 " 1197686,mp-1197686,False,0.020567637929685745,-1.3778061607812502,1998,"# generated using pymatgen data_GaGe2H5CNO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29563980 _cell_length_b 7.80947509 _cell_length_c 7.80654981 _cell_angle_alpha 113.50556161 _cell_angle_beta 108.64096708 _cell_angle_gamma 101.42053059 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaGe2H5CNO6 _chemical_formula_sum 'Ga2 Ge4 H10 C2 N2 O12' _cell_volume 358.33503693 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.92759300 0.25574400 0.19317100 1 Ga Ga1 1 0.07240700 0.74425600 0.80682900 1 Ge Ge2 1 0.72070000 0.30101600 0.52226300 1 Ge Ge3 1 0.27930000 0.69898400 0.47773700 1 Ge Ge4 1 0.24367100 0.01951300 0.30630400 1 Ge Ge5 1 0.75632900 0.98048700 0.69369600 1 H H6 1 0.72411200 0.52116500 0.02983100 1 H H7 1 0.27588800 0.47883500 0.97016900 1 H H8 1 0.65028600 0.63185000 0.23403900 1 H H9 1 0.34971400 0.36815000 0.76596100 1 H H10 1 0.77347400 0.87144000 0.13476200 1 H H11 1 0.22652600 0.12856000 0.86523800 1 H H12 1 0.59336200 0.71530900 0.88549700 1 H H13 1 0.40663800 0.28469100 0.11450300 1 H H14 1 0.51029400 0.81308600 0.06331900 1 H H15 1 0.48970600 0.18691500 0.93668100 1 C C16 1 0.61006400 0.57955200 0.06914700 1 C C17 1 0.38993600 0.42044800 0.93085300 1 N N18 1 0.62311200 0.75610600 0.03688800 1 N N19 1 0.37688800 0.24389400 0.96311200 1 O O20 1 0.75215600 0.31343500 0.31416200 1 O O21 1 0.24784400 0.68656500 0.68583800 1 O O22 1 0.76528300 0.08840700 0.53311700 1 O O23 1 0.23471700 0.91159300 0.46688300 1 O O24 1 0.00793100 0.06006200 0.23841400 1 O O25 1 0.99206900 0.93993800 0.76158600 1 O O26 1 0.27326800 0.87075000 0.08589800 1 O O27 1 0.72673200 0.12925000 0.91410200 1 O O28 1 0.45217600 0.25937200 0.46526300 1 O O29 1 0.54782400 0.74062800 0.53473700 1 O O30 1 0.86870700 0.52720100 0.75909200 1 O O31 1 0.13129300 0.47279900 0.24090800 1 " 4743,mp-4743,False,0.0,-0.6964122144444455,1998,"# generated using pymatgen data_ErTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03925100 _cell_length_b 4.03925100 _cell_length_c 7.61419500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTiGe _chemical_formula_sum 'Er2 Ti2 Ge2' _cell_volume 124.22976888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.50000000 0.34275100 1 Er Er1 1 0.50000000 0.00000000 0.65724900 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.24741200 1 Ge Ge5 1 0.00000000 0.50000000 0.75258800 1 " 613677,mp-613677,False,0.1760311831896484,-0.39538003514367875,1998,"# generated using pymatgen data_GdMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88332400 _cell_length_b 7.03575800 _cell_length_c 8.06218900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMnGe _chemical_formula_sum 'Gd4 Mn4 Ge4' _cell_volume 220.27615901 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.25000000 0.52248700 0.67897900 1 Gd Gd1 1 0.25000000 0.02248700 0.82102100 1 Gd Gd2 1 0.75000000 0.47751300 0.32102100 1 Gd Gd3 1 0.75000000 0.97751300 0.17897900 1 Mn Mn4 1 0.75000000 0.87908700 0.55621800 1 Mn Mn5 1 0.75000000 0.37908700 0.94378200 1 Mn Mn6 1 0.25000000 0.62091300 0.05621800 1 Mn Mn7 1 0.25000000 0.12091300 0.44378200 1 Ge Ge8 1 0.75000000 0.72037100 0.88967100 1 Ge Ge9 1 0.25000000 0.27962900 0.11032900 1 Ge Ge10 1 0.75000000 0.22037100 0.61032900 1 Ge Ge11 1 0.25000000 0.77962900 0.38967100 1 " 556645,mp-556645,False,0.0,-2.3316637486111116,1998,"# generated using pymatgen data_RbNbAsClO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78440300 _cell_length_b 6.78440300 _cell_length_c 7.88618900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNbAsClO5 _chemical_formula_sum 'Rb2 Nb2 As2 Cl2 O10' _cell_volume 362.98648570 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Rb Rb1 1 0.00000000 0.00000000 0.50000000 1 Nb Nb2 1 0.50000000 0.00000000 0.89903400 1 Nb Nb3 1 0.00000000 0.50000000 0.10096600 1 As As4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.50000000 0.50000000 0.00000000 1 Cl Cl6 1 0.00000000 0.50000000 0.44287800 1 Cl Cl7 1 0.50000000 0.00000000 0.55712200 1 O O8 1 0.00000000 0.80229300 0.13624600 1 O O9 1 0.50000000 0.69770700 0.86375400 1 O O10 1 0.00000000 0.19770700 0.13624600 1 O O11 1 0.69770700 0.50000000 0.13624600 1 O O12 1 0.19770700 0.00000000 0.86375400 1 O O13 1 0.80229300 0.00000000 0.86375400 1 O O14 1 0.50000000 0.30229300 0.86375400 1 O O15 1 0.30229300 0.50000000 0.13624600 1 O O16 1 0.00000000 0.50000000 0.87978700 1 O O17 1 0.50000000 0.00000000 0.12021300 1 " 24105,mp-24105,False,0.036709979999999476,-1.246020217000001,1998,"# generated using pymatgen data_Co(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20948039 _cell_length_b 3.22533541 _cell_length_c 4.77850717 _cell_angle_alpha 90.71539817 _cell_angle_beta 89.89952374 _cell_angle_gamma 120.44917945 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co(HO)2 _chemical_formula_sum 'Co1 H2 O2' _cell_volume 42.63919048 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00018600 0.93822800 0.00003600 1 H H1 1 0.65515200 0.26837900 0.57674800 1 H H2 1 0.34457700 0.60386300 0.42326500 1 O O3 1 0.65984400 0.27008600 0.78048100 1 O O4 1 0.34024100 0.60549900 0.21947000 1 " 15910,mp-15910,False,0.0,-1.9233049983333343,1998,"# generated using pymatgen data_Re2SbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50350221 _cell_length_b 8.50350221 _cell_length_c 5.56559842 _cell_angle_alpha 88.77287340 _cell_angle_beta 88.77287340 _cell_angle_gamma 34.08827367 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2SbO6 _chemical_formula_sum 'Re4 Sb2 O12' _cell_volume 225.50207196 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.41393400 0.94870200 0.60926500 1 Re Re1 1 0.05129800 0.58606600 0.89073500 1 Re Re2 1 0.58606600 0.05129800 0.39073500 1 Re Re3 1 0.94870200 0.41393400 0.10926500 1 Sb Sb4 1 0.30448800 0.69551200 0.25000000 1 Sb Sb5 1 0.69551200 0.30448800 0.75000000 1 O O6 1 0.48038200 0.65817400 0.57400000 1 O O7 1 0.34182600 0.51961800 0.92600000 1 O O8 1 0.51961800 0.34182600 0.42600000 1 O O9 1 0.65817400 0.48038200 0.07400000 1 O O10 1 0.11557300 0.16414300 0.38099400 1 O O11 1 0.83585700 0.88442700 0.11900600 1 O O12 1 0.73528400 0.69668700 0.83120500 1 O O13 1 0.30331300 0.26471600 0.66879500 1 O O14 1 0.26471600 0.30331300 0.16879500 1 O O15 1 0.69668700 0.73528400 0.33120500 1 O O16 1 0.16414300 0.11557300 0.88099400 1 O O17 1 0.88442700 0.83585700 0.61900600 1 " 4525,mp-4525,False,0.010369291999993813,-2.180831849333334,1998,"# generated using pymatgen data_SrRuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64823214 _cell_length_b 5.64823214 _cell_length_c 5.64823214 _cell_angle_alpha 120.83197146 _cell_angle_beta 120.83197146 _cell_angle_gamma 88.56492404 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrRuO3 _chemical_formula_sum 'Sr2 Ru2 O6' _cell_volume 125.77051607 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.25000000 0.50000000 1 Sr Sr1 1 0.25000000 0.75000000 0.50000000 1 Ru Ru2 1 0.00000000 0.00000000 0.00000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.29924600 0.79924600 0.09849200 1 O O5 1 0.79924600 0.70075400 0.50000000 1 O O6 1 0.20075400 0.29924600 0.50000000 1 O O7 1 0.70075400 0.20075400 0.90150800 1 O O8 1 0.25000000 0.25000000 0.00000000 1 O O9 1 0.75000000 0.75000000 0.00000000 1 " 24680,mp-24680,False,0.3685836373245621,-0.708321195328947,1998,"# generated using pymatgen data_RbH18RuN6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.17538818 _cell_length_b 10.17538818 _cell_length_c 10.17538821 _cell_angle_alpha 41.95369771 _cell_angle_beta 41.95369771 _cell_angle_gamma 41.95369434 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbH18RuN6(ClO2)4 _chemical_formula_sum 'Rb1 H18 Ru1 N6 Cl4 O8' _cell_volume 425.88923546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.64716000 0.01662400 0.11532300 1 H H2 1 0.88467700 0.35284000 0.98337600 1 H H3 1 0.98337600 0.88467700 0.35284000 1 H H4 1 0.35284000 0.98337600 0.88467700 1 H H5 1 0.11532300 0.64716000 0.01662400 1 H H6 1 0.01662400 0.11532300 0.64716000 1 H H7 1 0.73866100 0.06110200 0.35887600 1 H H8 1 0.56786400 0.17079400 0.19314000 1 H H9 1 0.17079400 0.19314000 0.56786400 1 H H10 1 0.19314000 0.56786400 0.17079400 1 H H11 1 0.43213600 0.82920600 0.80686000 1 H H12 1 0.06110200 0.35887600 0.73866100 1 H H13 1 0.80686000 0.43213600 0.82920600 1 H H14 1 0.64112400 0.26133900 0.93889800 1 H H15 1 0.26133900 0.93889800 0.64112400 1 H H16 1 0.93889800 0.64112400 0.26133900 1 H H17 1 0.35887600 0.73866100 0.06110200 1 H H18 1 0.82920600 0.80686000 0.43213600 1 Ru Ru19 1 0.00000000 0.00000000 0.00000000 1 N N20 1 0.93069000 0.32118900 0.87602500 1 N N21 1 0.67881100 0.12397500 0.06931000 1 N N22 1 0.87602500 0.93069000 0.32118900 1 N N23 1 0.32118900 0.87602500 0.93069000 1 N N24 1 0.06931000 0.67881100 0.12397500 1 N N25 1 0.12397500 0.06931000 0.67881100 1 Cl Cl26 1 0.81393400 0.81393400 0.81393400 1 Cl Cl27 1 0.18606600 0.18606600 0.18606600 1 Cl Cl28 1 0.62684900 0.62684900 0.62684900 1 Cl Cl29 1 0.37315100 0.37315100 0.37315100 1 O O30 1 0.66310700 0.01266800 0.71248600 1 O O31 1 0.71248600 0.66310700 0.01266800 1 O O32 1 0.01266800 0.71248600 0.66310700 1 O O33 1 0.33689300 0.98733200 0.28751400 1 O O34 1 0.86646100 0.86646100 0.86646100 1 O O35 1 0.98733200 0.28751400 0.33689300 1 O O36 1 0.28751400 0.33689300 0.98733200 1 O O37 1 0.13353900 0.13353900 0.13353900 1 " 568329,mp-568329,False,0.0,-0.36507412940038364,1998,"# generated using pymatgen data_K3Na2SnBi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.38106091 _cell_length_b 14.38106091 _cell_length_c 14.38106091 _cell_angle_alpha 150.72637093 _cell_angle_beta 106.13385150 _cell_angle_gamma 81.36283470 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Na2SnBi3 _chemical_formula_sum 'K12 Na8 Sn4 Bi12' _cell_volume 1369.86886236 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.58776900 0.94321500 0.20113500 1 K K1 1 0.07612000 0.75000000 0.82612000 1 K K2 1 0.91223100 0.11336600 0.35544600 1 K K3 1 0.41223100 0.05678500 0.79886500 1 K K4 1 0.75792000 0.61336600 0.70113500 1 K K5 1 0.24208000 0.38663400 0.29886500 1 K K6 1 0.08776900 0.88663400 0.64455400 1 K K7 1 0.42388000 0.25000000 0.67388000 1 K K8 1 0.74208000 0.44321500 0.85544600 1 K K9 1 0.25792000 0.55678500 0.14455400 1 K K10 1 0.92388000 0.25000000 0.17388000 1 K K11 1 0.57612000 0.75000000 0.32612000 1 Na Na12 1 0.00284700 0.25284700 0.75000000 1 Na Na13 1 0.66201200 0.91201200 0.75000000 1 Na Na14 1 0.99715300 0.74715300 0.25000000 1 Na Na15 1 0.49715300 0.24715300 0.25000000 1 Na Na16 1 0.50284700 0.75284700 0.75000000 1 Na Na17 1 0.16201200 0.41201200 0.75000000 1 Na Na18 1 0.33798800 0.08798800 0.25000000 1 Na Na19 1 0.83798800 0.58798800 0.25000000 1 Sn Sn20 1 0.66761700 0.41761700 0.25000000 1 Sn Sn21 1 0.16761700 0.91761700 0.25000000 1 Sn Sn22 1 0.83238300 0.08238300 0.75000000 1 Sn Sn23 1 0.33238300 0.58238300 0.75000000 1 Bi Bi24 1 0.35167700 0.75000000 0.10167700 1 Bi Bi25 1 0.47813300 0.55263400 0.35061900 1 Bi Bi26 1 0.97813300 0.62751500 0.92550000 1 Bi Bi27 1 0.52186700 0.44736600 0.64938100 1 Bi Bi28 1 0.29798500 0.87248500 0.85061900 1 Bi Bi29 1 0.70201500 0.12751500 0.14938100 1 Bi Bi30 1 0.02186700 0.37248500 0.07450000 1 Bi Bi31 1 0.64832300 0.25000000 0.89832300 1 Bi Bi32 1 0.79798500 0.94736600 0.42550000 1 Bi Bi33 1 0.14832300 0.25000000 0.39832300 1 Bi Bi34 1 0.20201500 0.05263400 0.57450000 1 Bi Bi35 1 0.85167700 0.75000000 0.60167700 1 " 568306,mp-568306,False,0.15337105409090812,0.06560282000000034,1998,"# generated using pymatgen data_Mg5Si6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93551293 _cell_length_b 7.93551293 _cell_length_c 6.95946013 _cell_angle_alpha 69.90796614 _cell_angle_beta 69.90796614 _cell_angle_gamma 29.30742831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5Si6 _chemical_formula_sum 'Mg5 Si6' _cell_volume 200.54407777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.42291300 0.42291300 0.37124500 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Mg Mg2 1 0.57708700 0.57708700 0.62875500 1 Mg Mg3 1 0.34365400 0.34365400 0.93568700 1 Mg Mg4 1 0.65634600 0.65634600 0.06431300 1 Si Si5 1 0.80758800 0.80758800 0.25870500 1 Si Si6 1 0.05782100 0.05782100 0.33047000 1 Si Si7 1 0.19241200 0.19241200 0.74129500 1 Si Si8 1 0.79340900 0.79340900 0.63010300 1 Si Si9 1 0.20659100 0.20659100 0.36989700 1 Si Si10 1 0.94217900 0.94217900 0.66953000 1 " 31471,mp-31471,False,0.0,-0.3223752915555558,1998,"# generated using pymatgen data_K3PbAu5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.28352437 _cell_length_b 11.28352437 _cell_length_c 11.28352437 _cell_angle_alpha 150.36473022 _cell_angle_beta 135.03451217 _cell_angle_gamma 54.77959546 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3PbAu5 _chemical_formula_sum 'K6 Pb2 Au10' _cell_volume 498.98225221 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.12448200 0.25000000 0.87448200 1 K K1 1 0.87551800 0.75000000 0.12551800 1 K K2 1 0.46222800 0.58569000 0.87653700 1 K K3 1 0.20915300 0.08569000 0.12346300 1 K K4 1 0.53777200 0.41431000 0.12346300 1 K K5 1 0.79084700 0.91431000 0.87653700 1 Pb Pb6 1 0.58242500 0.25000000 0.33242500 1 Pb Pb7 1 0.41757500 0.75000000 0.66757500 1 Au Au8 1 0.68145300 0.14393800 0.53751600 1 Au Au9 1 0.31854700 0.85606200 0.46248400 1 Au Au10 1 0.50000000 0.00000000 0.50000000 1 Au Au11 1 0.10642200 0.64393800 0.46248400 1 Au Au12 1 0.18479500 0.68479500 0.00000000 1 Au Au13 1 0.89357800 0.35606200 0.53751600 1 Au Au14 1 0.81520500 0.31520500 0.00000000 1 Au Au15 1 0.18479500 0.18479500 0.50000000 1 Au Au16 1 0.00000000 0.50000000 0.50000000 1 Au Au17 1 0.81520500 0.81520500 0.50000000 1 " 5063,mp-5063,False,0.0,-0.6608140966666665,1998,"# generated using pymatgen data_YAl3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01597664 _cell_length_b 9.01597664 _cell_length_c 4.07811200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000473 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAl3Ni2 _chemical_formula_sum 'Y3 Al9 Ni6' _cell_volume 287.08818256 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.33333300 0.66666700 0.50000000 1 Y Y1 1 0.66666700 0.33333300 0.50000000 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.29664500 0.50000000 1 Al Al4 1 0.00000000 0.50000000 0.00000000 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Al Al6 1 0.50000000 0.00000000 0.00000000 1 Al Al7 1 0.70335500 0.00000000 0.50000000 1 Al Al8 1 0.70335500 0.70335500 0.50000000 1 Al Al9 1 0.29664500 0.00000000 0.50000000 1 Al Al10 1 0.00000000 0.70335500 0.50000000 1 Al Al11 1 0.29664500 0.29664500 0.50000000 1 Ni Ni12 1 0.81797300 0.18202700 0.00000000 1 Ni Ni13 1 0.81797300 0.63594700 0.00000000 1 Ni Ni14 1 0.18202700 0.81797300 0.00000000 1 Ni Ni15 1 0.63594700 0.81797300 0.00000000 1 Ni Ni16 1 0.36405300 0.18202700 0.00000000 1 Ni Ni17 1 0.18202700 0.36405300 0.00000000 1 " 1181584,mp-1181584,False,0.2823233819444466,-0.47469912363636335,1998,"# generated using pymatgen data_H4C(N2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.64905994 _cell_length_b 12.69497605 _cell_length_c 9.45362785 _cell_angle_alpha 88.65347747 _cell_angle_beta 54.19426782 _cell_angle_gamma 37.15225471 _symmetry_Int_Tables_number 1 _chemical_formula_structural H4C(N2O)2 _chemical_formula_sum 'H16 C4 N16 O8' _cell_volume 393.19208146 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.09075000 0.03171000 0.11200200 1 H H1 1 0.76553800 0.11200200 0.03171000 1 H H2 1 0.13799800 0.48446200 0.15925000 1 H H3 1 0.21829000 0.15925000 0.48446200 1 H H4 1 0.79944000 0.31469200 0.23170500 1 H H5 1 0.65416400 0.23170500 0.31469200 1 H H6 1 0.01829500 0.59583600 0.45056000 1 H H7 1 0.93530800 0.45056000 0.59583600 1 H H8 1 0.69950200 0.56744000 0.19864000 1 H H9 1 0.53441900 0.19864000 0.56744000 1 H H10 1 0.05136000 0.71558100 0.55049800 1 H H11 1 0.68256000 0.55049800 0.71558100 1 H H12 1 0.90771400 0.48461200 0.06580800 1 H H13 1 0.54186600 0.06580800 0.48461200 1 H H14 1 0.18419200 0.70813400 0.34228600 1 H H15 1 0.76538800 0.34228600 0.70813400 1 C C16 1 0.02408400 0.24146000 0.07912100 1 C C17 1 0.65533500 0.07912100 0.24146000 1 C C18 1 0.17087900 0.59466500 0.22591600 1 C C19 1 0.00854000 0.22591600 0.59466500 1 N N20 1 0.95954400 0.20047700 0.15459600 1 N N21 1 0.68538300 0.15459600 0.20047700 1 N N22 1 0.09540400 0.56461700 0.29045600 1 N N23 1 0.04952300 0.29045600 0.56461700 1 N N24 1 0.87263400 0.43916200 0.10836600 1 N N25 1 0.57983800 0.10836600 0.43916200 1 N N26 1 0.14163400 0.67016200 0.37736600 1 N N27 1 0.81083800 0.37736600 0.67016200 1 N N28 1 0.25152800 0.06098600 0.97432700 1 N N29 1 0.71316000 0.97432700 0.06098600 1 N N30 1 0.27567300 0.53684000 0.99847200 1 N N31 1 0.18901400 0.99847200 0.53684000 1 N N32 1 0.30103900 0.11676700 0.94059400 1 N N33 1 0.64160000 0.94059400 0.11676700 1 N N34 1 0.30940600 0.60840000 0.94896100 1 N N35 1 0.13323300 0.94896100 0.60840000 1 O O36 1 0.15406700 0.32788500 0.99285900 1 O O37 1 0.52518900 0.99285900 0.32788500 1 O O38 1 0.25714100 0.72481100 0.09593300 1 O O39 1 0.92211500 0.09593300 0.72481100 1 O O40 1 0.50165400 0.95053000 0.85886400 1 O O41 1 0.68895300 0.85886400 0.95053000 1 O O42 1 0.39113600 0.56104700 0.74834600 1 O O43 1 0.29947000 0.74834600 0.56104700 1 " 818265,mp-818265,False,0.6524125918402799,-0.937251678055556,1998,"# generated using pymatgen data_TeMo3(NO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48145827 _cell_length_b 7.48145827 _cell_length_c 11.74284300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000241 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeMo3(NO6)2 _chemical_formula_sum 'Te2 Mo6 N4 O24' _cell_volume 569.21507279 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.00000000 0.00000000 0.63278600 1 Te Te1 1 0.00000000 0.00000000 0.13278600 1 Mo Mo2 1 0.79734700 0.11500800 0.88301000 1 Mo Mo3 1 0.31766100 0.20265300 0.88301000 1 Mo Mo4 1 0.88499200 0.68233900 0.88301000 1 Mo Mo5 1 0.20265300 0.88499200 0.38301000 1 Mo Mo6 1 0.68233900 0.79734700 0.38301000 1 Mo Mo7 1 0.11500800 0.31766100 0.38301000 1 N N8 1 0.66666700 0.33333300 0.59816700 1 N N9 1 0.33333300 0.66666700 0.09816700 1 N N10 1 0.33333300 0.66666700 0.71289000 1 N N11 1 0.66666700 0.33333300 0.21289000 1 O O12 1 0.12856700 0.27982800 0.88331100 1 O O13 1 0.15126100 0.87143300 0.88331100 1 O O14 1 0.72017200 0.84873900 0.88331100 1 O O15 1 0.87143300 0.72017200 0.38331100 1 O O16 1 0.84873900 0.12856700 0.38331100 1 O O17 1 0.27982800 0.15126100 0.38331100 1 O O18 1 0.13177900 0.25661600 0.54336000 1 O O19 1 0.12483800 0.86822100 0.54336000 1 O O20 1 0.74338400 0.87516200 0.54336000 1 O O21 1 0.86822100 0.74338400 0.04336000 1 O O22 1 0.87516200 0.13177900 0.04336000 1 O O23 1 0.25661600 0.12483800 0.04336000 1 O O24 1 0.55399200 0.09943300 0.88262300 1 O O25 1 0.54544100 0.44600800 0.88262300 1 O O26 1 0.90056700 0.45455900 0.88262300 1 O O27 1 0.44600800 0.90056700 0.38262300 1 O O28 1 0.45455900 0.55399200 0.38262300 1 O O29 1 0.09943300 0.54544100 0.38262300 1 O O30 1 0.87567300 0.13137800 0.72299800 1 O O31 1 0.25570600 0.12432700 0.72299800 1 O O32 1 0.86862200 0.74429400 0.72299800 1 O O33 1 0.12432700 0.86862200 0.22299800 1 O O34 1 0.74429400 0.87567300 0.22299800 1 O O35 1 0.13137800 0.25570600 0.22299800 1 " 541897,mp-541897,False,0.0,-0.8580746259753785,1998,"# generated using pymatgen data_Rb2Cd(PSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.94495500 _cell_length_b 6.76315400 _cell_length_c 9.72549126 _cell_angle_alpha 54.57619634 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Cd(PSe3)2 _chemical_formula_sum 'Rb4 Cd2 P4 Se12' _cell_volume 693.83913531 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.17884500 0.27841800 0.97885500 1 Rb Rb1 1 0.67884500 0.72158200 0.52114500 1 Rb Rb2 1 0.82115500 0.72158200 0.02114500 1 Rb Rb3 1 0.32115500 0.27841800 0.47885500 1 Cd Cd4 1 0.00000000 0.00000000 0.50000000 1 Cd Cd5 1 0.50000000 0.00000000 0.00000000 1 P P6 1 0.04071000 0.64786100 0.37681200 1 P P7 1 0.54071000 0.35213900 0.12318800 1 P P8 1 0.95929000 0.35213900 0.62318800 1 P P9 1 0.45929000 0.64786100 0.87681200 1 Se Se10 1 0.17776900 0.75742400 0.45179100 1 Se Se11 1 0.67776900 0.24257600 0.04820900 1 Se Se12 1 0.82223100 0.24257600 0.54820900 1 Se Se13 1 0.32223100 0.75742400 0.95179100 1 Se Se14 1 0.93079800 0.95327600 0.23847700 1 Se Se15 1 0.43079800 0.04672400 0.26152300 1 Se Se16 1 0.06920200 0.04672400 0.76152300 1 Se Se17 1 0.56920200 0.95327600 0.73847700 1 Se Se18 1 0.42644300 0.46987800 0.75015600 1 Se Se19 1 0.92644300 0.53012200 0.74984400 1 Se Se20 1 0.57355700 0.53012200 0.24984400 1 Se Se21 1 0.07355700 0.46987800 0.25015600 1 " 24664,mp-24664,False,0.0,-0.8593158342105273,1998,"# generated using pymatgen data_ZnH8C2N4(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39496700 _cell_length_b 6.96046836 _cell_length_c 11.97671845 _cell_angle_alpha 88.61416834 _cell_angle_beta 103.91731540 _cell_angle_gamma 113.50251082 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnH8C2N4(ClO)2 _chemical_formula_sum 'Zn2 H16 C4 N8 Cl4 O4' _cell_volume 472.98700371 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.52305900 0.33662000 0.74905100 1 Zn Zn1 1 0.47694100 0.66338000 0.25094900 1 H H2 1 0.76496800 0.01644100 0.59273800 1 H H3 1 0.23503200 0.98355900 0.40726200 1 H H4 1 0.73183100 0.75441400 0.57719000 1 H H5 1 0.26816900 0.24558600 0.42281000 1 H H6 1 0.06761100 0.68065000 0.64331300 1 H H7 1 0.93238900 0.31935000 0.35668700 1 H H8 1 0.33303300 0.87735200 0.71887100 1 H H9 1 0.66696700 0.12264800 0.28112900 1 H H10 1 0.16658500 0.34728500 0.95215600 1 H H11 1 0.01052600 0.66966800 0.18602700 1 H H12 1 0.68934400 0.05286700 0.07178400 1 H H13 1 0.31065600 0.94713300 0.92821600 1 H H14 1 0.99907000 0.17344500 0.09520200 1 H H15 1 0.98947400 0.33033200 0.81397300 1 H H16 1 0.00093000 0.82655500 0.90479800 1 H H17 1 0.83341500 0.65271500 0.04784400 1 C C18 1 0.06603200 0.97469500 0.65661800 1 C C19 1 0.19096300 0.80441000 0.06521200 1 C C20 1 0.80903700 0.19559000 0.93478800 1 C C21 1 0.93396800 0.02530500 0.34338200 1 N N22 1 0.83581900 0.90777900 0.60386700 1 N N23 1 0.16418100 0.09222100 0.39613300 1 N N24 1 0.16521700 0.86979600 0.95857000 1 N N25 1 0.83478300 0.13020400 0.04143000 1 N N26 1 0.83215700 0.16368300 0.33256000 1 N N27 1 0.16784300 0.83631700 0.66744000 1 N N28 1 0.99678000 0.68680500 0.10040400 1 N N29 1 0.00322000 0.31319500 0.89959600 1 Cl Cl30 1 0.57617900 0.63533700 0.84134100 1 Cl Cl31 1 0.29289200 0.64005900 0.39336800 1 Cl Cl32 1 0.70710800 0.35994100 0.60663200 1 Cl Cl33 1 0.42382100 0.36466300 0.15865900 1 O O34 1 0.18037300 0.16829800 0.69429100 1 O O35 1 0.39914200 0.85360100 0.13146100 1 O O36 1 0.60085800 0.14639900 0.86853900 1 O O37 1 0.81962700 0.83170200 0.30570900 1 " 1181739,mp-1181739,False,0.11751902249999979,-2.7927007843749996,1998,"# generated using pymatgen data_CrMoF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62670400 _cell_length_b 5.62634554 _cell_length_c 5.64340960 _cell_angle_alpha 118.43177205 _cell_angle_beta 118.55599533 _cell_angle_gamma 90.23553438 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrMoF6 _chemical_formula_sum 'Cr1 Mo1 F6' _cell_volume 131.64169149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.50000000 0.50000000 0.00000000 1 F F2 1 0.74187200 0.66018700 0.46506800 1 F F3 1 0.25812800 0.33981300 0.53493200 1 F F4 1 0.26245800 0.17770800 0.93870300 1 F F5 1 0.73754200 0.82229200 0.06129700 1 F F6 1 0.74543400 0.25373000 0.92347700 1 F F7 1 0.25456600 0.74627000 0.07652300 1 " 1193753,mp-1193753,False,0.4144995015476196,-2.605141130357144,1998,"# generated using pymatgen data_HfNF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49253930 _cell_length_b 8.49253930 _cell_length_c 8.34483500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 121.30088463 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNF5 _chemical_formula_sum 'Hf4 N4 F20' _cell_volume 514.25668917 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.75563500 0.75563500 0.24676200 1 Hf Hf1 1 0.74436500 0.74436500 0.74676200 1 Hf Hf2 1 0.24436500 0.24436500 0.75323800 1 Hf Hf3 1 0.25563500 0.25563500 0.25323800 1 N N4 1 0.27247200 0.72752800 0.50000000 1 N N5 1 0.22752800 0.77247200 0.00000000 1 N N6 1 0.72752800 0.27247200 0.50000000 1 N N7 1 0.77247200 0.22752800 0.00000000 1 F F8 1 0.50304400 0.50304400 0.24574700 1 F F9 1 0.99695600 0.99695600 0.74574700 1 F F10 1 0.49695600 0.49695600 0.75425300 1 F F11 1 0.00304400 0.00304400 0.25425300 1 F F12 1 0.74606500 0.74606500 0.00243000 1 F F13 1 0.75393500 0.75393500 0.50243000 1 F F14 1 0.25393500 0.25393500 0.99757000 1 F F15 1 0.24606500 0.24606500 0.49757000 1 F F16 1 0.87659000 0.61914100 0.27131500 1 F F17 1 0.62341000 0.88085900 0.77131500 1 F F18 1 0.12341000 0.38085900 0.72868500 1 F F19 1 0.37659000 0.11914100 0.22868500 1 F F20 1 0.61914100 0.87659000 0.27131500 1 F F21 1 0.88085900 0.62341000 0.77131500 1 F F22 1 0.38085900 0.12341000 0.72868500 1 F F23 1 0.11914100 0.37659000 0.22868500 1 F F24 1 0.36344700 0.63655300 0.50000000 1 F F25 1 0.13655300 0.86344700 0.00000000 1 F F26 1 0.63655300 0.36344700 0.50000000 1 F F27 1 0.86344700 0.13655300 0.00000000 1 " 643907,mp-643907,False,0.005556604062498138,-0.5138712578125002,1998,"# generated using pymatgen data_Zr2FeH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92019300 _cell_length_b 6.92019300 _cell_length_c 5.65283400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2FeH5 _chemical_formula_sum 'Zr8 Fe4 H20' _cell_volume 270.70896967 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.16173100 0.83826900 0.25000000 1 Zr Zr1 1 0.16173100 0.16173100 0.75000000 1 Zr Zr2 1 0.83826900 0.83826900 0.75000000 1 Zr Zr3 1 0.83826900 0.16173100 0.25000000 1 Zr Zr4 1 0.33826900 0.66173100 0.75000000 1 Zr Zr5 1 0.33826900 0.33826900 0.25000000 1 Zr Zr6 1 0.66173100 0.66173100 0.25000000 1 Zr Zr7 1 0.66173100 0.33826900 0.75000000 1 Fe Fe8 1 0.00000000 0.50000000 0.48769000 1 Fe Fe9 1 0.00000000 0.50000000 0.98769000 1 Fe Fe10 1 0.50000000 0.00000000 0.51231000 1 Fe Fe11 1 0.50000000 0.00000000 0.01231000 1 H H12 1 0.50000000 0.50000000 0.50000000 1 H H13 1 0.50000000 0.50000000 0.00000000 1 H H14 1 0.00000000 0.00000000 0.00000000 1 H H15 1 0.00000000 0.00000000 0.50000000 1 H H16 1 0.78664900 0.41724400 0.42708400 1 H H17 1 0.78664900 0.58275600 0.92708400 1 H H18 1 0.21335100 0.41724400 0.92708400 1 H H19 1 0.21335100 0.58275600 0.42708400 1 H H20 1 0.91724400 0.28664900 0.92708400 1 H H21 1 0.91724400 0.71335100 0.42708400 1 H H22 1 0.08275600 0.28664900 0.42708400 1 H H23 1 0.08275600 0.71335100 0.92708400 1 H H24 1 0.71335100 0.08275600 0.57291600 1 H H25 1 0.71335100 0.91724400 0.07291600 1 H H26 1 0.28664900 0.08275600 0.07291600 1 H H27 1 0.28664900 0.91724400 0.57291600 1 H H28 1 0.58275600 0.21335100 0.07291600 1 H H29 1 0.58275600 0.78664900 0.57291600 1 H H30 1 0.41724400 0.21335100 0.57291600 1 H H31 1 0.41724400 0.78664900 0.07291600 1 " 559026,mp-559026,False,0.0,-2.1859500029937298,1998,"# generated using pymatgen data_MnV2TeO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79329900 _cell_length_b 7.01426593 _cell_length_c 8.02506683 _cell_angle_alpha 94.40200950 _cell_angle_beta 113.53373865 _cell_angle_gamma 114.59299116 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnV2TeO7 _chemical_formula_sum 'Mn2 V4 Te2 O14' _cell_volume 304.95121491 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.43947800 0.06390000 0.17636100 1 Mn Mn1 1 0.56052200 0.93610000 0.82363900 1 V V2 1 0.02579800 0.88704000 0.66702900 1 V V3 1 0.50779400 0.56658900 0.32787800 1 V V4 1 0.49220600 0.43341100 0.67212200 1 V V5 1 0.97420200 0.11296000 0.33297100 1 Te Te6 1 0.05773900 0.69335300 0.29008400 1 Te Te7 1 0.94226100 0.30664700 0.70991600 1 O O8 1 0.14577400 0.98422300 0.25531400 1 O O9 1 0.44881400 0.36645900 0.15451800 1 O O10 1 0.17672500 0.18212900 0.63080300 1 O O11 1 0.34329800 0.74121200 0.25259900 1 O O12 1 0.21480900 0.77851000 0.55992100 1 O O13 1 0.65670200 0.25878800 0.74740100 1 O O14 1 0.82327500 0.81787100 0.36919700 1 O O15 1 0.74945600 0.09387400 0.11870600 1 O O16 1 0.85422600 0.01577700 0.74468600 1 O O17 1 0.26503200 0.40853500 0.41482300 1 O O18 1 0.55118600 0.63354100 0.84548200 1 O O19 1 0.78519100 0.22149000 0.44007900 1 O O20 1 0.25054400 0.90612600 0.88129400 1 O O21 1 0.73496800 0.59146500 0.58517700 1 " 568130,mp-568130,False,0.0,-1.0536843933333337,1998,"# generated using pymatgen data_NdAlPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50302300 _cell_length_b 7.17003800 _cell_length_c 7.88103700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdAlPt _chemical_formula_sum 'Nd4 Al4 Pt4' _cell_volume 254.45382814 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.75000000 0.47098000 0.18247400 1 Nd Nd1 1 0.25000000 0.02902000 0.68247400 1 Nd Nd2 1 0.75000000 0.97098000 0.31752600 1 Nd Nd3 1 0.25000000 0.52902000 0.81752600 1 Al Al4 1 0.75000000 0.85437700 0.93307600 1 Al Al5 1 0.25000000 0.64562300 0.43307600 1 Al Al6 1 0.75000000 0.35437700 0.56692400 1 Al Al7 1 0.25000000 0.14562300 0.06692400 1 Pt Pt8 1 0.75000000 0.71761600 0.61145400 1 Pt Pt9 1 0.75000000 0.21761600 0.88854600 1 Pt Pt10 1 0.25000000 0.28238400 0.38854600 1 Pt Pt11 1 0.25000000 0.78238400 0.11145400 1 " 559012,mp-559012,False,0.0023918926851917988,-2.600683490016762,1998,"# generated using pymatgen data_Na2MnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38788130 _cell_length_b 9.58864464 _cell_length_c 12.93207899 _cell_angle_alpha 108.87373058 _cell_angle_beta 97.37597152 _cell_angle_gamma 73.96352991 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MnP2O7 _chemical_formula_sum 'Na8 Mn4 P8 O28' _cell_volume 607.02170930 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.41272100 0.73014800 0.79399300 1 Na Na1 1 0.91273400 0.73014900 0.29398200 1 Na Na2 1 0.58729400 0.26984500 0.20602300 1 Na Na3 1 0.08727900 0.26985400 0.70599900 1 Na Na4 1 0.78199400 0.96602400 0.87447500 1 Na Na5 1 0.28196500 0.96601800 0.37445000 1 Na Na6 1 0.21801500 0.03399200 0.12555600 1 Na Na7 1 0.71804500 0.03398500 0.62553000 1 Mn Mn8 1 0.10679500 0.36337100 0.38155600 1 Mn Mn9 1 0.39305400 0.63657300 0.11844400 1 Mn Mn10 1 0.60719500 0.36309500 0.88130300 1 Mn Mn11 1 0.89278100 0.63690900 0.61870800 1 P P12 1 0.51908600 0.61122200 0.38644600 1 P P13 1 0.01906800 0.61123000 0.88647400 1 P P14 1 0.48093500 0.38877600 0.61352500 1 P P15 1 0.98091500 0.38877000 0.11355000 1 P P16 1 0.30068600 0.86535000 0.59743500 1 P P17 1 0.80070800 0.86534700 0.09747200 1 P P18 1 0.69928000 0.13465500 0.40253100 1 P P19 1 0.19932900 0.13465300 0.90256400 1 O O20 1 0.56110900 0.83202600 0.66123200 1 O O21 1 0.06121500 0.83195500 0.16121100 1 O O22 1 0.43879100 0.16805000 0.33878900 1 O O23 1 0.93889100 0.16798500 0.83877100 1 O O24 1 0.98043600 0.33058000 0.21120200 1 O O25 1 0.48039300 0.33056200 0.71116400 1 O O26 1 0.01961300 0.66944300 0.78883300 1 O O27 1 0.51958000 0.66942100 0.28879600 1 O O28 1 0.33829500 0.75970200 0.46877800 1 O O29 1 0.83830500 0.75969900 0.96877500 1 O O30 1 0.66171400 0.24030600 0.53122400 1 O O31 1 0.16172600 0.24030300 0.03122100 1 O O32 1 0.39058600 0.48104200 0.35974400 1 O O33 1 0.89058800 0.48104700 0.85972700 1 O O34 1 0.60941100 0.51895600 0.64026900 1 O O35 1 0.10941700 0.51895100 0.14025600 1 O O36 1 0.20611800 0.42063900 0.55919600 1 O O37 1 0.70620400 0.42056200 0.05913600 1 O O38 1 0.79381000 0.57944000 0.44086000 1 O O39 1 0.29387900 0.57936000 0.94079800 1 O O40 1 0.27066000 0.97362100 0.91139000 1 O O41 1 0.77069100 0.97364000 0.41139700 1 O O42 1 0.72934500 0.02636300 0.08860500 1 O O43 1 0.22934100 0.02638500 0.58860900 1 O O44 1 0.08686700 0.82072400 0.63690300 1 O O45 1 0.58687400 0.82069200 0.13688600 1 O O46 1 0.91312500 0.17930200 0.36311300 1 O O47 1 0.41313500 0.17927900 0.86309600 1 " 568627,mp-568627,False,0.06850174828282851,-1.557942637878788,1998,"# generated using pymatgen data_Rb4TmI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.19499055 _cell_length_b 10.19499055 _cell_length_c 10.19498985 _cell_angle_alpha 90.15911773 _cell_angle_beta 90.15911773 _cell_angle_gamma 90.15911643 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4TmI6 _chemical_formula_sum 'Rb8 Tm2 I12' _cell_volume 1059.63286317 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.86963400 0.25000000 0.63036600 1 Rb Rb1 1 0.36963400 0.13036600 0.75000000 1 Rb Rb2 1 0.75000000 0.36963400 0.13036600 1 Rb Rb3 1 0.13036600 0.75000000 0.36963400 1 Rb Rb4 1 0.25000000 0.25000000 0.25000000 1 Rb Rb5 1 0.63036600 0.86963400 0.25000000 1 Rb Rb6 1 0.25000000 0.63036600 0.86963400 1 Rb Rb7 1 0.75000000 0.75000000 0.75000000 1 Tm Tm8 1 0.50000000 0.50000000 0.50000000 1 Tm Tm9 1 0.00000000 0.00000000 0.00000000 1 I I10 1 0.71098200 0.05729400 0.93272100 1 I I11 1 0.28901800 0.94270600 0.06727900 1 I I12 1 0.56727900 0.44270600 0.78901800 1 I I13 1 0.06727900 0.28901800 0.94270600 1 I I14 1 0.21098200 0.43272100 0.55729400 1 I I15 1 0.78901800 0.56727900 0.44270600 1 I I16 1 0.05729400 0.93272100 0.71098200 1 I I17 1 0.43272100 0.55729400 0.21098200 1 I I18 1 0.55729400 0.21098200 0.43272100 1 I I19 1 0.44270600 0.78901800 0.56727900 1 I I20 1 0.93272100 0.71098200 0.05729400 1 I I21 1 0.94270600 0.06727900 0.28901800 1 " 1201724,mp-1201724,False,0.25080732437500064,-0.7054357687239582,1998,"# generated using pymatgen data_CdSe2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28636300 _cell_length_b 9.01727900 _cell_length_c 16.81271918 _cell_angle_alpha 69.85041746 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdSe2O9 _chemical_formula_sum 'Cd4 Se8 O36' _cell_volume 752.38808941 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.74207600 0.24001700 0.02128900 1 Cd Cd1 1 0.75792400 0.24001700 0.52128900 1 Cd Cd2 1 0.25792400 0.75998300 0.97871100 1 Cd Cd3 1 0.24207600 0.75998300 0.47871100 1 Se Se4 1 0.24037700 0.45998000 0.88785400 1 Se Se5 1 0.25962300 0.45998000 0.38785400 1 Se Se6 1 0.75962300 0.54002000 0.11214600 1 Se Se7 1 0.74037700 0.54002000 0.61214600 1 Se Se8 1 0.76639500 0.01297000 0.87376900 1 Se Se9 1 0.73360500 0.01297000 0.37376900 1 Se Se10 1 0.23360500 0.98703000 0.12623100 1 Se Se11 1 0.26639500 0.98703000 0.62623100 1 O O12 1 0.38938100 0.29110000 0.93869800 1 O O13 1 0.11061900 0.29110000 0.43869800 1 O O14 1 0.61061900 0.70890000 0.06130200 1 O O15 1 0.88938100 0.70890000 0.56130200 1 O O16 1 0.94060900 0.45662000 0.92033200 1 O O17 1 0.55939100 0.45662000 0.42033200 1 O O18 1 0.05939100 0.54338000 0.07966800 1 O O19 1 0.44060900 0.54338000 0.57966800 1 O O20 1 0.39693800 0.61573600 0.89643400 1 O O21 1 0.10306200 0.61573600 0.39643400 1 O O22 1 0.60306200 0.38426400 0.10356600 1 O O23 1 0.89693800 0.38426400 0.60356600 1 O O24 1 0.23514900 0.48227400 0.78198000 1 O O25 1 0.26485100 0.48227400 0.28198000 1 O O26 1 0.76485100 0.51772600 0.21802000 1 O O27 1 0.73514900 0.51772600 0.71802000 1 O O28 1 0.45577000 0.98937200 0.88999500 1 O O29 1 0.04423000 0.98937200 0.38999500 1 O O30 1 0.54423000 0.01062800 0.11000500 1 O O31 1 0.95577000 0.01062800 0.61000500 1 O O32 1 0.91065600 0.83914800 0.89372400 1 O O33 1 0.58934400 0.83914800 0.39372400 1 O O34 1 0.08934400 0.16085200 0.10627600 1 O O35 1 0.41065600 0.16085200 0.60627600 1 O O36 1 0.90636800 0.10447900 0.93587500 1 O O37 1 0.59363200 0.10447900 0.43587500 1 O O38 1 0.09363200 0.89552100 0.06412500 1 O O39 1 0.40636800 0.89552100 0.56412500 1 O O40 1 0.81439600 0.13514900 0.77269200 1 O O41 1 0.68560400 0.13514900 0.27269200 1 O O42 1 0.18560400 0.86485100 0.22730800 1 O O43 1 0.31439600 0.86485100 0.72730800 1 O O44 1 0.15679500 0.26718900 0.74828300 1 O O45 1 0.34320500 0.26718900 0.24828300 1 O O46 1 0.84320500 0.73281100 0.25171700 1 O O47 1 0.65679500 0.73281100 0.75171700 1 " 5900,mp-5900,False,0.0,-4.162882664772727,1998,"# generated using pymatgen data_Ba2ZrF8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72213900 _cell_length_b 10.00261900 _cell_length_c 12.04038200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ZrF8 _chemical_formula_sum 'Ba8 Zr4 F32' _cell_volume 689.14783473 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.45238600 0.84019700 1 Ba Ba1 1 0.75000000 0.54761400 0.15980300 1 Ba Ba2 1 0.25000000 0.95238600 0.65980300 1 Ba Ba3 1 0.75000000 0.04761400 0.34019700 1 Ba Ba4 1 0.25000000 0.86231400 0.05959400 1 Ba Ba5 1 0.75000000 0.13768600 0.94040600 1 Ba Ba6 1 0.25000000 0.36231400 0.44040600 1 Ba Ba7 1 0.75000000 0.63768600 0.55959400 1 Zr Zr8 1 0.25000000 0.24131200 0.14028300 1 Zr Zr9 1 0.75000000 0.75868800 0.85971700 1 Zr Zr10 1 0.25000000 0.74131200 0.35971700 1 Zr Zr11 1 0.75000000 0.25868800 0.64028300 1 F F12 1 0.25000000 0.14137800 0.30739300 1 F F13 1 0.75000000 0.85862200 0.69260700 1 F F14 1 0.25000000 0.64137800 0.19260700 1 F F15 1 0.75000000 0.35862200 0.80739300 1 F F16 1 0.25000000 0.14355900 0.97590600 1 F F17 1 0.75000000 0.85644100 0.02409400 1 F F18 1 0.25000000 0.64355900 0.52409400 1 F F19 1 0.75000000 0.35644100 0.47590600 1 F F20 1 0.98573400 0.65433200 0.75657400 1 F F21 1 0.48573400 0.34566800 0.24342600 1 F F22 1 0.51426600 0.15433200 0.74342600 1 F F23 1 0.01426600 0.84566800 0.25657400 1 F F24 1 0.01286900 0.40532600 0.63814700 1 F F25 1 0.51286900 0.59467400 0.36185300 1 F F26 1 0.48713100 0.90532600 0.86185300 1 F F27 1 0.98713100 0.09467400 0.13814700 1 F F28 1 0.98713100 0.59467400 0.36185300 1 F F29 1 0.48713100 0.40532600 0.63814700 1 F F30 1 0.51286900 0.09467400 0.13814700 1 F F31 1 0.01286900 0.90532600 0.86185300 1 F F32 1 0.48248900 0.35379300 0.03462800 1 F F33 1 0.98248900 0.64620700 0.96537200 1 F F34 1 0.01751100 0.85379300 0.46537200 1 F F35 1 0.51751100 0.14620700 0.53462800 1 F F36 1 0.51751100 0.64620700 0.96537200 1 F F37 1 0.01751100 0.35379300 0.03462800 1 F F38 1 0.98248900 0.14620700 0.53462800 1 F F39 1 0.48248900 0.85379300 0.46537200 1 F F40 1 0.98573400 0.15433200 0.74342600 1 F F41 1 0.48573400 0.84566800 0.25657400 1 F F42 1 0.51426600 0.65433200 0.75657400 1 F F43 1 0.01426600 0.34566800 0.24342600 1 " 24609,mp-24609,False,0.0005512621874999013,-2.47947560658944,1998,"# generated using pymatgen data_RbMnP3HO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51548205 _cell_length_b 7.51548205 _cell_length_c 9.26692556 _cell_angle_alpha 74.01583928 _cell_angle_beta 74.01583928 _cell_angle_gamma 68.70677321 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMnP3HO10 _chemical_formula_sum 'Rb2 Mn2 P6 H2 O20' _cell_volume 459.75817976 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.43848200 0.56151800 0.75000000 1 Rb Rb1 1 0.56151800 0.43848200 0.25000000 1 Mn Mn2 1 0.00000000 0.50000000 0.50000000 1 Mn Mn3 1 0.50000000 0.00000000 0.00000000 1 P P4 1 0.87003700 0.12996300 0.75000000 1 P P5 1 0.12996300 0.87003700 0.25000000 1 P P6 1 0.26823800 0.14436600 0.70605100 1 P P7 1 0.85563400 0.73176200 0.79394900 1 P P8 1 0.73176200 0.85563400 0.29394900 1 P P9 1 0.14436600 0.26823800 0.20605100 1 H H10 1 0.00000000 0.50000000 0.00000000 1 H H11 1 0.50000000 0.00000000 0.50000000 1 O O12 1 0.84587500 0.28748500 0.60913900 1 O O13 1 0.71251500 0.15412500 0.89086100 1 O O14 1 0.15412500 0.71251500 0.39086100 1 O O15 1 0.28748500 0.84587500 0.10913900 1 O O16 1 0.36915900 0.15038800 0.82526600 1 O O17 1 0.84961200 0.63084100 0.67473400 1 O O18 1 0.63084100 0.84961200 0.17473400 1 O O19 1 0.15038800 0.36915900 0.32526600 1 O O20 1 0.09564900 0.07037200 0.30119700 1 O O21 1 0.92962800 0.90435100 0.19880300 1 O O22 1 0.90435100 0.92962800 0.69880300 1 O O23 1 0.07037200 0.09564900 0.80119700 1 O O24 1 0.35028300 0.21604500 0.10588400 1 O O25 1 0.78395500 0.64971700 0.39411600 1 O O26 1 0.64971700 0.78395500 0.89411600 1 O O27 1 0.21604500 0.35028300 0.60588400 1 O O28 1 0.98178700 0.37849000 0.11444500 1 O O29 1 0.62151000 0.01821300 0.38555500 1 O O30 1 0.01821300 0.62151000 0.88555500 1 O O31 1 0.37849000 0.98178700 0.61444500 1 " 643770,mp-643770,False,0.013254210238095254,-0.2999393878571429,1998,"# generated using pymatgen data_Rb2MgH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39784100 _cell_length_b 8.26712200 _cell_length_c 11.23693300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2MgH4 _chemical_formula_sum 'Rb8 Mg4 H16' _cell_volume 594.34084968 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.66259400 0.08490000 1 Rb Rb1 1 0.25000000 0.16259400 0.41510000 1 Rb Rb2 1 0.75000000 0.33740600 0.91510000 1 Rb Rb3 1 0.75000000 0.83740600 0.58490000 1 Rb Rb4 1 0.25000000 0.99315100 0.80013600 1 Rb Rb5 1 0.25000000 0.49315100 0.69986400 1 Rb Rb6 1 0.75000000 0.00684900 0.19986400 1 Rb Rb7 1 0.75000000 0.50684900 0.30013600 1 Mg Mg8 1 0.25000000 0.72727700 0.41972900 1 Mg Mg9 1 0.25000000 0.22727700 0.08027100 1 Mg Mg10 1 0.75000000 0.27272300 0.58027100 1 Mg Mg11 1 0.75000000 0.77272300 0.91972900 1 H H12 1 0.01250700 0.80471300 0.34467700 1 H H13 1 0.48749300 0.30471300 0.15532300 1 H H14 1 0.51250700 0.19528700 0.65532300 1 H H15 1 0.98749300 0.69528700 0.84467700 1 H H16 1 0.98749300 0.19528700 0.65532300 1 H H17 1 0.51250700 0.69528700 0.84467700 1 H H18 1 0.48749300 0.80471300 0.34467700 1 H H19 1 0.01250700 0.30471300 0.15532300 1 H H20 1 0.25000000 0.50475500 0.42088500 1 H H21 1 0.25000000 0.00475500 0.07911500 1 H H22 1 0.75000000 0.49524500 0.57911500 1 H H23 1 0.75000000 0.99524500 0.92088500 1 H H24 1 0.25000000 0.31490300 0.92768400 1 H H25 1 0.25000000 0.81490300 0.57231600 1 H H26 1 0.75000000 0.68509700 0.07231600 1 H H27 1 0.75000000 0.18509700 0.42768400 1 " 558995,mp-558995,False,0.45143271303571275,-0.6456773264999995,1998,"# generated using pymatgen data_KCN3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78881500 _cell_length_b 6.97126500 _cell_length_c 8.72187574 _cell_angle_alpha 70.99651908 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCN3O2 _chemical_formula_sum 'K4 C4 N12 O8' _cell_volume 447.76882678 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.09528800 0.14754200 0.65064900 1 K K1 1 0.40471200 0.14754200 0.15064900 1 K K2 1 0.90471200 0.85245800 0.34935100 1 K K3 1 0.59528800 0.85245800 0.84935100 1 C C4 1 0.56712600 0.56975700 0.29182800 1 C C5 1 0.06712600 0.43024300 0.20817200 1 C C6 1 0.93287400 0.56975700 0.79182800 1 C C7 1 0.43287400 0.43024300 0.70817200 1 N N8 1 0.05173400 0.25379500 0.27179800 1 N N9 1 0.70146800 0.29945000 0.45669000 1 N N10 1 0.79853200 0.29945000 0.95669000 1 N N11 1 0.94826600 0.74620500 0.72820200 1 N N12 1 0.44826600 0.25379500 0.77179800 1 N N13 1 0.93001500 0.37013400 0.85266000 1 N N14 1 0.06998500 0.62986600 0.14734000 1 N N15 1 0.55173400 0.74620500 0.22820200 1 N N16 1 0.29853200 0.70055000 0.54331000 1 N N17 1 0.56998500 0.37013400 0.35266000 1 N N18 1 0.20146800 0.70055000 0.04331000 1 N N19 1 0.43001500 0.62986600 0.64734000 1 O O20 1 0.69672400 0.41864600 0.99323100 1 O O21 1 0.80327600 0.41864600 0.49323100 1 O O22 1 0.30327600 0.58135400 0.00676900 1 O O23 1 0.28259700 0.88991500 0.48530000 1 O O24 1 0.21740300 0.88991500 0.98530000 1 O O25 1 0.19672400 0.58135400 0.50676900 1 O O26 1 0.78259700 0.11008500 0.01470000 1 O O27 1 0.71740300 0.11008500 0.51470000 1 " 8909,mp-8909,False,0.06676072333333405,-1.3909050333333326,1998,"# generated using pymatgen data_RuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89821900 _cell_length_b 4.89821900 _cell_length_c 4.89821900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuO2 _chemical_formula_sum 'Ru4 O8' _cell_volume 117.52076119 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.50000000 0.50000000 0.00000000 1 Ru Ru1 1 0.50000000 0.00000000 0.50000000 1 Ru Ru2 1 0.00000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.14920000 0.85080000 0.35080000 1 O O5 1 0.85080000 0.35080000 0.14920000 1 O O6 1 0.35080000 0.14920000 0.85080000 1 O O7 1 0.64920000 0.64920000 0.64920000 1 O O8 1 0.85080000 0.14920000 0.64920000 1 O O9 1 0.14920000 0.64920000 0.85080000 1 O O10 1 0.64920000 0.85080000 0.14920000 1 O O11 1 0.35080000 0.35080000 0.35080000 1 " 581517,mp-581517,False,0.0,-0.8108762589551278,1998,"# generated using pymatgen data_K2In(PSe4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.92466420 _cell_length_b 12.92466420 _cell_length_c 13.03766797 _cell_angle_alpha 81.72957251 _cell_angle_beta 81.72957251 _cell_angle_gamma 127.69200568 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2In(PSe4)2 _chemical_formula_sum 'K8 In4 P8 Se32' _cell_volume 1629.04260820 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.12759500 0.24633200 0.07176800 1 K K1 1 0.95821000 0.35847700 0.34670800 1 K K2 1 0.39407700 0.79286200 0.32207700 1 K K3 1 0.35847700 0.95821000 0.84670800 1 K K4 1 0.24633200 0.12759500 0.57176800 1 K K5 1 0.74218100 0.85078900 0.01734100 1 K K6 1 0.85078900 0.74218100 0.51734100 1 K K7 1 0.79286200 0.39407700 0.82207700 1 In In8 1 0.37666200 0.13353800 0.19012100 1 In In9 1 0.49986800 0.73538900 0.68368900 1 In In10 1 0.13353800 0.37666200 0.69012100 1 In In11 1 0.73538900 0.49986800 0.18368900 1 P P12 1 0.40311800 0.45509000 0.20493400 1 P P13 1 0.03698800 0.87154400 0.13354200 1 P P14 1 0.70675800 0.17455400 0.16958800 1 P P15 1 0.75151500 0.07761400 0.74209100 1 P P16 1 0.17455400 0.70675800 0.66958800 1 P P17 1 0.45509000 0.40311800 0.70493400 1 P P18 1 0.87154400 0.03698800 0.63354200 1 P P19 1 0.07761400 0.75151500 0.24209100 1 Se Se20 1 0.25579200 0.22927500 0.28698500 1 Se Se21 1 0.13170200 0.62091400 0.85091300 1 Se Se22 1 0.86155000 0.39959100 0.09639700 1 Se Se23 1 0.49206900 0.47857100 0.52236800 1 Se Se24 1 0.87995200 0.18157900 0.84986800 1 Se Se25 1 0.06973700 0.53302000 0.59887200 1 Se Se26 1 0.23536700 0.52053100 0.84282500 1 Se Se27 1 0.24438100 0.06328700 0.03160800 1 Se Se28 1 0.58592600 0.39504000 0.03231100 1 Se Se29 1 0.22927500 0.25579200 0.78698500 1 Se Se30 1 0.18157900 0.87995200 0.34986800 1 Se Se31 1 0.90424900 0.91662900 0.73370700 1 Se Se32 1 0.78904600 0.06932400 0.18676100 1 Se Se33 1 0.47857100 0.49206900 0.02236800 1 Se Se34 1 0.19237200 0.71335000 0.14294300 1 Se Se35 1 0.94109400 0.74699100 0.02241700 1 Se Se36 1 0.86756900 0.56488900 0.34591000 1 Se Se37 1 0.53860900 0.29857200 0.69815300 1 Se Se38 1 0.58527100 0.59179200 0.75610400 1 Se Se39 1 0.56488900 0.86756900 0.84591000 1 Se Se40 1 0.06932400 0.78904600 0.68676100 1 Se Se41 1 0.62091400 0.13170200 0.35091300 1 Se Se42 1 0.29857200 0.53860900 0.19815300 1 Se Se43 1 0.91662900 0.90424900 0.23370700 1 Se Se44 1 0.74699100 0.94109400 0.52241700 1 Se Se45 1 0.06328700 0.24438100 0.53160800 1 Se Se46 1 0.39504000 0.58592600 0.53231100 1 Se Se47 1 0.59179200 0.58527100 0.25610400 1 Se Se48 1 0.52053100 0.23536700 0.34282500 1 Se Se49 1 0.71335000 0.19237200 0.64294300 1 Se Se50 1 0.53302000 0.06973700 0.09887200 1 Se Se51 1 0.39959100 0.86155000 0.59639700 1 " 558993,mp-558993,False,0.0,-2.8333826430094042,1998,"# generated using pymatgen data_Na2GaNiF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34864904 _cell_length_b 7.34864904 _cell_length_c 7.34864904 _cell_angle_alpha 121.05039089 _cell_angle_beta 118.43093750 _cell_angle_gamma 90.46462465 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2GaNiF7 _chemical_formula_sum 'Na4 Ga2 Ni2 F14' _cell_volume 281.52056331 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000000 1 Na Na1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 0.00000000 0.50000000 0.00000000 1 Na Na3 1 0.50000000 0.50000000 0.00000000 1 Ga Ga4 1 0.00000000 0.50000000 0.50000000 1 Ga Ga5 1 0.50000000 0.00000000 0.50000000 1 Ni Ni6 1 0.50000000 0.50000000 0.50000000 1 Ni Ni7 1 0.50000000 0.00000000 0.00000000 1 F F8 1 0.39086000 0.25000000 0.14086000 1 F F9 1 0.13874200 0.41127800 0.72746400 1 F F10 1 0.17856400 0.41855600 0.36678100 1 F F11 1 0.55177500 0.31178300 0.63321900 1 F F12 1 0.81618700 0.08872200 0.72746400 1 F F13 1 0.44822500 0.08144400 0.76000800 1 F F14 1 0.17856400 0.81178300 0.76000800 1 F F15 1 0.55177500 0.91855600 0.23999200 1 F F16 1 0.60914000 0.75000000 0.85914000 1 F F17 1 0.82143600 0.18821700 0.23999200 1 F F18 1 0.86125800 0.58872200 0.27253600 1 F F19 1 0.82143600 0.58144400 0.63321900 1 F F20 1 0.44822500 0.68821700 0.36678100 1 F F21 1 0.18381300 0.91127800 0.27253600 1 " 568155,mp-568155,False,0.0,-0.18050405642857065,1998,"# generated using pymatgen data_U(AlC)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.38756805 _cell_length_b 3.38756805 _cell_length_c 17.42626700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000093 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(AlC)3 _chemical_formula_sum 'U2 Al6 C6' _cell_volume 173.18530835 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.00285600 1 U U1 1 0.00000000 0.00000000 0.50285600 1 Al Al2 1 0.33333300 0.66666700 0.13701400 1 Al Al3 1 0.66666700 0.33333300 0.86986200 1 Al Al4 1 0.66666700 0.33333300 0.63701400 1 Al Al5 1 0.33333300 0.66666700 0.75655000 1 Al Al6 1 0.33333300 0.66666700 0.36986200 1 Al Al7 1 0.66666700 0.33333300 0.25655000 1 C C8 1 0.33333300 0.66666700 0.59562500 1 C C9 1 0.66666700 0.33333300 0.40734500 1 C C10 1 0.33333300 0.66666700 0.90734500 1 C C11 1 0.66666700 0.33333300 0.09562500 1 C C12 1 0.66666700 0.33333300 0.75304800 1 C C13 1 0.33333300 0.66666700 0.25304800 1 " 24681,mp-24681,False,0.37274393997806854,-0.7781794096823952,1998,"# generated using pymatgen data_CsCrH18N6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.23949336 _cell_length_b 10.23949336 _cell_length_c 10.23949364 _cell_angle_alpha 42.60551801 _cell_angle_beta 42.60551801 _cell_angle_gamma 42.60551864 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCrH18N6(ClO2)4 _chemical_formula_sum 'Cs1 Cr1 H18 N6 Cl4 O8' _cell_volume 445.57079014 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.33668800 0.72708600 0.08586300 1 H H3 1 0.27291400 0.91413700 0.66331200 1 H H4 1 0.91413700 0.66331200 0.27291400 1 H H5 1 0.66331200 0.27291400 0.91413700 1 H H6 1 0.72708600 0.08586300 0.33668800 1 H H7 1 0.08586300 0.33668800 0.72708600 1 H H8 1 0.07912300 0.65620200 0.03886200 1 H H9 1 0.42422000 0.81823700 0.83143500 1 H H10 1 0.83143500 0.42422000 0.81823700 1 H H11 1 0.81823700 0.83143500 0.42422000 1 H H12 1 0.57578000 0.18176300 0.16856500 1 H H13 1 0.03886200 0.07912300 0.65620200 1 H H14 1 0.18176300 0.16856500 0.57578000 1 H H15 1 0.34379800 0.96113800 0.92087700 1 H H16 1 0.92087700 0.34379800 0.96113800 1 H H17 1 0.96113800 0.92087700 0.34379800 1 H H18 1 0.65620200 0.03886200 0.07912300 1 H H19 1 0.16856500 0.57578000 0.18176300 1 N N20 1 0.13503400 0.04626800 0.69049400 1 N N21 1 0.30950600 0.86496600 0.95373200 1 N N22 1 0.04626800 0.69049400 0.13503400 1 N N23 1 0.69049400 0.13503400 0.04626800 1 N N24 1 0.86496600 0.95373200 0.30950600 1 N N25 1 0.95373200 0.30950600 0.86496600 1 Cl Cl26 1 0.18856400 0.18856400 0.18856400 1 Cl Cl27 1 0.81143600 0.81143600 0.81143600 1 Cl Cl28 1 0.36840000 0.36840000 0.36840000 1 Cl Cl29 1 0.63160000 0.63160000 0.63160000 1 O O30 1 0.27351600 0.34847000 0.99684000 1 O O31 1 0.34847000 0.99684000 0.27351600 1 O O32 1 0.99684000 0.27351600 0.34847000 1 O O33 1 0.72648400 0.65153000 0.00316000 1 O O34 1 0.13609000 0.13609000 0.13609000 1 O O35 1 0.00316000 0.72648400 0.65153000 1 O O36 1 0.65153000 0.00316000 0.72648400 1 O O37 1 0.86391000 0.86391000 0.86391000 1 " 24682,mp-24682,False,0.4046178688158033,-0.7211139221823962,1998,"# generated using pymatgen data_CsCrH18Br2N6(ClO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.36021275 _cell_length_b 10.36021275 _cell_length_c 10.36021241 _cell_angle_alpha 42.76671258 _cell_angle_beta 42.76671258 _cell_angle_gamma 42.76671342 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCrH18Br2N6(ClO4)2 _chemical_formula_sum 'Cs1 Cr1 H18 Br2 N6 Cl2 O8' _cell_volume 464.49265088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.73863900 0.06337400 0.34366000 1 H H3 1 0.93662600 0.65634000 0.26136100 1 H H4 1 0.65634000 0.26136100 0.93662600 1 H H5 1 0.26136100 0.93662600 0.65634000 1 H H6 1 0.06337400 0.34366000 0.73863900 1 H H7 1 0.34366000 0.73863900 0.06337400 1 H H8 1 0.07001600 0.67580500 0.02314600 1 H H9 1 0.85712900 0.80980100 0.41837500 1 H H10 1 0.41837500 0.85712900 0.80980100 1 H H11 1 0.80980100 0.41837500 0.85712900 1 H H12 1 0.14287100 0.19019900 0.58162500 1 H H13 1 0.67580500 0.02314600 0.07001600 1 H H14 1 0.19019900 0.58162500 0.14287100 1 H H15 1 0.97685400 0.92998400 0.32419500 1 H H16 1 0.32419500 0.97685400 0.92998400 1 H H17 1 0.92998400 0.32419500 0.97685400 1 H H18 1 0.02314600 0.07001600 0.67580500 1 H H19 1 0.58162500 0.14287100 0.19019900 1 Br Br20 1 0.36934800 0.36934800 0.36934800 1 Br Br21 1 0.63065200 0.63065200 0.63065200 1 N N22 1 0.05665700 0.69535700 0.11691700 1 N N23 1 0.88308300 0.94334300 0.30464300 1 N N24 1 0.69535700 0.11691700 0.05665700 1 N N25 1 0.11691700 0.05665700 0.69535700 1 N N26 1 0.94334300 0.30464300 0.88308300 1 N N27 1 0.30464300 0.88308300 0.94334300 1 Cl Cl28 1 0.81160600 0.81160600 0.81160600 1 Cl Cl29 1 0.18839400 0.18839400 0.18839400 1 O O30 1 0.33764600 0.99747100 0.28208300 1 O O31 1 0.28208300 0.33764600 0.99747100 1 O O32 1 0.66235400 0.00252900 0.71791700 1 O O33 1 0.86372200 0.86372200 0.86372200 1 O O34 1 0.13627800 0.13627800 0.13627800 1 O O35 1 0.71791700 0.66235400 0.00252900 1 O O36 1 0.00252900 0.71791700 0.66235400 1 O O37 1 0.99747100 0.28208300 0.33764600 1 " 568606,mp-568606,False,0.0,-1.9122701801127326,1998,"# generated using pymatgen data_CsErTa6Cl18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.40802419 _cell_length_b 9.40802419 _cell_length_c 17.47716500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000132 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsErTa6Cl18 _chemical_formula_sum 'Cs2 Er2 Ta12 Cl36' _cell_volume 1339.67194582 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.33333300 0.66666700 0.75000000 1 Cs Cs1 1 0.66666700 0.33333300 0.25000000 1 Er Er2 1 0.66666700 0.33333300 0.75000000 1 Er Er3 1 0.33333300 0.66666700 0.25000000 1 Ta Ta4 1 0.04086400 0.19402200 0.06727700 1 Ta Ta5 1 0.15315900 0.95913600 0.06727700 1 Ta Ta6 1 0.80597800 0.95913600 0.43272300 1 Ta Ta7 1 0.84684100 0.04086400 0.93272300 1 Ta Ta8 1 0.84684100 0.80597800 0.56727700 1 Ta Ta9 1 0.19402200 0.04086400 0.56727700 1 Ta Ta10 1 0.95913600 0.15315900 0.56727700 1 Ta Ta11 1 0.04086400 0.84684100 0.43272300 1 Ta Ta12 1 0.15315900 0.19402200 0.43272300 1 Ta Ta13 1 0.19402200 0.15315900 0.93272300 1 Ta Ta14 1 0.80597800 0.84684100 0.06727700 1 Ta Ta15 1 0.95913600 0.80597800 0.93272300 1 Cl Cl16 1 0.18494600 0.95161100 0.84010700 1 Cl Cl17 1 0.86186900 0.58490600 0.49863200 1 Cl Cl18 1 0.23333400 0.18494600 0.15989300 1 Cl Cl19 1 0.72303700 0.58490600 0.00136800 1 Cl Cl20 1 0.18494600 0.23333400 0.65989300 1 Cl Cl21 1 0.27696300 0.86186900 0.50136800 1 Cl Cl22 1 0.72303700 0.13813100 0.49863200 1 Cl Cl23 1 0.35580800 0.90808300 0.16183400 1 Cl Cl24 1 0.13813100 0.41509400 0.50136800 1 Cl Cl25 1 0.64419200 0.09191700 0.83816600 1 Cl Cl26 1 0.44772500 0.35580800 0.83816600 1 Cl Cl27 1 0.81505400 0.04838900 0.15989300 1 Cl Cl28 1 0.58490600 0.86186900 0.99863200 1 Cl Cl29 1 0.09191700 0.64419200 0.33816600 1 Cl Cl30 1 0.13813100 0.72303700 0.99863200 1 Cl Cl31 1 0.41509400 0.27696300 0.49863200 1 Cl Cl32 1 0.04838900 0.23333400 0.84010700 1 Cl Cl33 1 0.27696300 0.41509400 0.99863200 1 Cl Cl34 1 0.81505400 0.76666600 0.34010700 1 Cl Cl35 1 0.95161100 0.18494600 0.34010700 1 Cl Cl36 1 0.35580800 0.44772500 0.33816600 1 Cl Cl37 1 0.76666600 0.95161100 0.65989300 1 Cl Cl38 1 0.55227500 0.90808300 0.33816600 1 Cl Cl39 1 0.95161100 0.76666600 0.15989300 1 Cl Cl40 1 0.41509400 0.13813100 0.00136800 1 Cl Cl41 1 0.04838900 0.81505400 0.65989300 1 Cl Cl42 1 0.55227500 0.64419200 0.16183400 1 Cl Cl43 1 0.90808300 0.35580800 0.66183400 1 Cl Cl44 1 0.64419200 0.55227500 0.66183400 1 Cl Cl45 1 0.44772500 0.09191700 0.66183400 1 Cl Cl46 1 0.23333400 0.04838900 0.34010700 1 Cl Cl47 1 0.90808300 0.55227500 0.83816600 1 Cl Cl48 1 0.58490600 0.72303700 0.50136800 1 Cl Cl49 1 0.86186900 0.27696300 0.00136800 1 Cl Cl50 1 0.76666600 0.81505400 0.84010700 1 Cl Cl51 1 0.09191700 0.44772500 0.16183400 1 " 559041,mp-559041,False,0.055358321151785184,-1.4177089323611114,1998,"# generated using pymatgen data_TlMo2Cl7O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26701900 _cell_length_b 9.62580344 _cell_length_c 10.28145424 _cell_angle_alpha 103.51288780 _cell_angle_beta 90.43926368 _cell_angle_gamma 109.13855377 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlMo2Cl7O2 _chemical_formula_sum 'Tl2 Mo4 Cl14 O4' _cell_volume 657.85084768 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.22832500 0.75611500 0.93509600 1 Tl Tl1 1 0.77167500 0.24388500 0.06490400 1 Mo Mo2 1 0.77605800 0.85442500 0.20990400 1 Mo Mo3 1 0.63449000 0.37353700 0.59579600 1 Mo Mo4 1 0.36551000 0.62646300 0.40420400 1 Mo Mo5 1 0.22394200 0.14557500 0.79009600 1 Cl Cl6 1 0.89545000 0.60377300 0.65554100 1 Cl Cl7 1 0.42386800 0.59725200 0.16920200 1 Cl Cl8 1 0.74904600 0.84218700 0.97751100 1 Cl Cl9 1 0.25095400 0.15781300 0.02248900 1 Cl Cl10 1 0.57613200 0.40274800 0.83079800 1 Cl Cl11 1 0.10455000 0.39622700 0.34445900 1 Cl Cl12 1 0.70944800 0.80185300 0.43782600 1 Cl Cl13 1 0.41216900 0.59740200 0.62661600 1 Cl Cl14 1 0.08693100 0.34534800 0.84369700 1 Cl Cl15 1 0.29055200 0.19814700 0.56217400 1 Cl Cl16 1 0.53963300 0.98142700 0.23212500 1 Cl Cl17 1 0.91306900 0.65465200 0.15630300 1 Cl Cl18 1 0.58783100 0.40259800 0.37338400 1 Cl Cl19 1 0.46036700 0.01857300 0.76787500 1 O O20 1 0.25038600 0.75533900 0.43407900 1 O O21 1 0.01783700 0.99565500 0.72996600 1 O O22 1 0.74961400 0.24466100 0.56592100 1 O O23 1 0.98216300 0.00434500 0.27003400 1 " 581778,mp-581778,False,0.09311153200757794,-0.8720850209090911,1998,"# generated using pymatgen data_Rb2CeCu3Te5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.87993827 _cell_length_b 9.87993827 _cell_length_c 12.51915829 _cell_angle_alpha 68.63014922 _cell_angle_beta 68.63014922 _cell_angle_gamma 36.87794466 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CeCu3Te5 _chemical_formula_sum 'Rb4 Ce2 Cu6 Te10' _cell_volume 677.10144341 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.99522800 0.99522800 0.68072400 1 Rb Rb1 1 0.67165100 0.67165100 0.67205600 1 Rb Rb2 1 0.32834900 0.32834900 0.32794400 1 Rb Rb3 1 0.00477200 0.00477200 0.31927600 1 Ce Ce4 1 0.70186200 0.70186200 0.18626300 1 Ce Ce5 1 0.29813800 0.29813800 0.81373700 1 Cu Cu6 1 0.89013000 0.39756900 0.99850300 1 Cu Cu7 1 0.39756900 0.89013000 0.99850300 1 Cu Cu8 1 0.75229300 0.24770700 0.00000000 1 Cu Cu9 1 0.60243100 0.10987000 0.00149700 1 Cu Cu10 1 0.10987000 0.60243100 0.00149700 1 Cu Cu11 1 0.24770700 0.75229300 0.00000000 1 Te Te12 1 0.11278800 0.60478000 0.58022100 1 Te Te13 1 0.39522000 0.88721200 0.41977900 1 Te Te14 1 0.22313800 0.22313800 0.10205400 1 Te Te15 1 0.11638600 0.11638600 0.85413400 1 Te Te16 1 0.77686200 0.77686200 0.89794600 1 Te Te17 1 0.88361400 0.88361400 0.14586600 1 Te Te18 1 0.88721200 0.39522000 0.41977900 1 Te Te19 1 0.45940500 0.45940500 0.85476000 1 Te Te20 1 0.54059500 0.54059500 0.14524000 1 Te Te21 1 0.60478000 0.11278800 0.58022100 1 " 863001,mp-863001,False,0.18797380343749914,-2.5359926169791667,1998,"# generated using pymatgen data_Ba2VP2O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92565500 _cell_length_b 5.17185300 _cell_length_c 10.59846981 _cell_angle_alpha 88.02784304 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2VP2O11 _chemical_formula_sum 'Ba4 V2 P4 O22' _cell_volume 488.95862697 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.01083100 0.02543800 0.95162600 1 Ba Ba1 1 0.51083100 0.97456200 0.04837400 1 Ba Ba2 1 0.65141700 0.99928500 0.62024000 1 Ba Ba3 1 0.15141700 0.00071500 0.37976000 1 V V4 1 0.99543500 0.44472500 0.67172000 1 V V5 1 0.49543500 0.55527500 0.32828000 1 P P6 1 0.71530400 0.50009100 0.85567700 1 P P7 1 0.21530400 0.49990900 0.14432300 1 P P8 1 0.35125100 0.45722800 0.58919300 1 P P9 1 0.85125100 0.54277200 0.41080700 1 O O10 1 0.07178300 0.55441200 0.80135100 1 O O11 1 0.57178300 0.44558800 0.19864900 1 O O12 1 0.95715500 0.13080900 0.70020300 1 O O13 1 0.45715500 0.86919100 0.29979700 1 O O14 1 0.78389300 0.54379400 0.71788200 1 O O15 1 0.28389300 0.45620600 0.28211800 1 O O16 1 0.18313700 0.38030500 0.57241700 1 O O17 1 0.68313700 0.61969500 0.42758300 1 O O18 1 0.93914200 0.67270200 0.52269700 1 O O19 1 0.43914200 0.32729800 0.47730300 1 O O20 1 0.56519800 0.64856800 0.85341400 1 O O21 1 0.06519800 0.35143200 0.14658600 1 O O22 1 0.81328500 0.62782500 0.95545000 1 O O23 1 0.31328500 0.37217500 0.04455000 1 O O24 1 0.70400500 0.20662100 0.88058500 1 O O25 1 0.20400500 0.79337900 0.11941500 1 O O26 1 0.42030000 0.32913400 0.71145100 1 O O27 1 0.92030000 0.67086600 0.28854900 1 O O28 1 0.37297300 0.74848400 0.57761100 1 O O29 1 0.87297300 0.25151600 0.42238900 1 O O30 1 0.30772100 0.06387700 0.83656300 1 O O31 1 0.80772100 0.93612300 0.16343700 1 " 863000,mp-863000,False,0.0,-1.4676554992307695,1998,"# generated using pymatgen data_SnH6(NF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38353000 _cell_length_b 5.24624300 _cell_length_c 8.46289831 _cell_angle_alpha 66.26997888 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH6(NF2)2 _chemical_formula_sum 'Sn2 H12 N4 F8' _cell_volume 259.45613265 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.00000000 0.50000000 1 Sn Sn1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.26482100 0.53858100 0.57175100 1 H H3 1 0.23517900 0.53858100 0.07175100 1 H H4 1 0.73517900 0.46141900 0.42824900 1 H H5 1 0.76482100 0.46141900 0.92824900 1 H H6 1 0.12293000 0.81597500 0.45504100 1 H H7 1 0.37707000 0.81597500 0.95504100 1 H H8 1 0.87707000 0.18402500 0.54495900 1 H H9 1 0.62293000 0.18402500 0.04495900 1 H H10 1 0.15085400 0.72806700 0.66877200 1 H H11 1 0.34914600 0.72806700 0.16877200 1 H H12 1 0.84914600 0.27193300 0.33122800 1 H H13 1 0.65085400 0.27193300 0.83122800 1 N N14 1 0.22406500 0.73659700 0.55850000 1 N N15 1 0.27593500 0.73659700 0.05850000 1 N N16 1 0.77593500 0.26340300 0.44150000 1 N N17 1 0.72406500 0.26340300 0.94150000 1 F F18 1 0.68731700 0.66315600 0.57568800 1 F F19 1 0.81268300 0.66315600 0.07568800 1 F F20 1 0.31268300 0.33684400 0.42431200 1 F F21 1 0.18731700 0.33684400 0.92431200 1 F F22 1 0.49869200 0.00856400 0.25901100 1 F F23 1 0.00130800 0.00856400 0.75901100 1 F F24 1 0.50130800 0.99143600 0.74098900 1 F F25 1 0.99869200 0.99143600 0.24098900 1 " 582175,mp-582175,False,0.0,-1.1600777486363645,1998,"# generated using pymatgen data_La4Si4I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.49587583 _cell_length_b 12.49587583 _cell_length_c 12.67796253 _cell_angle_alpha 82.48116716 _cell_angle_beta 82.48116716 _cell_angle_gamma 19.63642742 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Si4I3 _chemical_formula_sum 'La8 Si8 I6' _cell_volume 659.36177305 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.49675200 0.49675200 0.16538200 1 La La1 1 0.92640900 0.92640900 0.44572400 1 La La2 1 0.35578700 0.35578700 0.02325100 1 La La3 1 0.07359100 0.07359100 0.55427600 1 La La4 1 0.64421300 0.64421300 0.97674900 1 La La5 1 0.63802700 0.63802700 0.29090400 1 La La6 1 0.36197300 0.36197300 0.70909600 1 La La7 1 0.50324800 0.50324800 0.83461800 1 Si Si8 1 0.52329700 0.52329700 0.40909100 1 Si Si9 1 0.04264200 0.04264200 0.31698900 1 Si Si10 1 0.05034600 0.05034600 0.98425800 1 Si Si11 1 0.47670300 0.47670300 0.59090900 1 Si Si12 1 0.90430900 0.90430900 0.85993900 1 Si Si13 1 0.94965400 0.94965400 0.01574200 1 Si Si14 1 0.95735800 0.95735800 0.68301100 1 Si Si15 1 0.09569100 0.09569100 0.14006100 1 I I16 1 0.24335900 0.24335900 0.86974200 1 I I17 1 0.75664100 0.75664100 0.13025800 1 I I18 1 0.80018000 0.80018000 0.57305000 1 I I19 1 0.36847500 0.36847500 0.28812100 1 I I20 1 0.19982000 0.19982000 0.42695000 1 I I21 1 0.63152500 0.63152500 0.71187900 1 " 1104343,mp-1104343,False,0.12848114487499807,-1.336276786000001,1998,"# generated using pymatgen data_FeCuAs2PbO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47468386 _cell_length_b 5.67703722 _cell_length_c 7.71167826 _cell_angle_alpha 107.50141633 _cell_angle_beta 95.84951182 _cell_angle_gamma 111.87455331 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCuAs2PbO10 _chemical_formula_sum 'Fe1 Cu1 As2 Pb1 O10' _cell_volume 205.83432496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.50000000 1 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1 As As2 1 0.59852700 0.22105200 0.78548300 1 As As3 1 0.40147300 0.77894800 0.21451700 1 Pb Pb4 1 0.00000000 0.00000000 0.00000000 1 O O5 1 0.81947700 0.61202900 0.43555700 1 O O6 1 0.18052300 0.38797100 0.56444300 1 O O7 1 0.72909700 0.00467200 0.66259300 1 O O8 1 0.27090300 0.99532800 0.33740700 1 O O9 1 0.75390800 0.95874600 0.27371600 1 O O10 1 0.24609200 0.04125400 0.72628400 1 O O11 1 0.31352200 0.48596500 0.27166100 1 O O12 1 0.68647800 0.51403500 0.72833900 1 O O13 1 0.72096800 0.30709900 0.01616900 1 O O14 1 0.27903200 0.69290100 0.98383100 1 " 643712,mp-643712,False,0.007843112407407649,-0.28834725194444427,1998,"# generated using pymatgen data_Rb3MgH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37659983 _cell_length_b 8.37659983 _cell_length_c 8.37659983 _cell_angle_alpha 122.76020420 _cell_angle_beta 122.76020420 _cell_angle_gamma 85.28217875 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3MgH5 _chemical_formula_sum 'Rb6 Mg2 H10' _cell_volume 396.80479237 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.18556100 0.68556100 0.87112200 1 Rb Rb1 1 0.81443900 0.31443900 0.12887800 1 Rb Rb2 1 0.68556100 0.81443900 0.50000000 1 Rb Rb3 1 0.31443900 0.18556100 0.50000000 1 Rb Rb4 1 0.25000000 0.25000000 0.00000000 1 Rb Rb5 1 0.75000000 0.75000000 0.00000000 1 Mg Mg6 1 0.25000000 0.75000000 0.50000000 1 Mg Mg7 1 0.75000000 0.25000000 0.50000000 1 H H8 1 0.47101200 0.97101200 0.75824000 1 H H9 1 0.21277200 0.71277200 0.24176000 1 H H10 1 0.97101200 0.21277200 0.50000000 1 H H11 1 0.71277200 0.47101200 0.50000000 1 H H12 1 0.52898800 0.02898800 0.24176000 1 H H13 1 0.78722800 0.28722800 0.75824000 1 H H14 1 0.02898800 0.78722800 0.50000000 1 H H15 1 0.28722800 0.52898800 0.50000000 1 H H16 1 0.50000000 0.50000000 0.00000000 1 H H17 1 0.00000000 0.00000000 0.00000000 1 " 643573,mp-643573,False,0.0,-0.3556384607210028,1998,"# generated using pymatgen data_Mg3MnH7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67487927 _cell_length_b 4.67487927 _cell_length_c 10.27122900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998971 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3MnH7 _chemical_formula_sum 'Mg6 Mn2 H14' _cell_volume 194.39893819 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.25000000 1 Mg Mg1 1 0.00000000 0.00000000 0.75000000 1 Mg Mg2 1 0.33333300 0.66666700 0.43379500 1 Mg Mg3 1 0.66666700 0.33333300 0.56620500 1 Mg Mg4 1 0.66666700 0.33333300 0.93379500 1 Mg Mg5 1 0.33333300 0.66666700 0.06620500 1 Mn Mn6 1 0.00000000 0.00000000 0.50000000 1 Mn Mn7 1 0.00000000 0.00000000 0.00000000 1 H H8 1 0.16305400 0.83694600 0.90693600 1 H H9 1 0.16305400 0.32610800 0.90693600 1 H H10 1 0.67389200 0.83694600 0.90693600 1 H H11 1 0.83694600 0.16305400 0.09306400 1 H H12 1 0.83694600 0.67389200 0.09306400 1 H H13 1 0.32610800 0.16305400 0.09306400 1 H H14 1 0.83694600 0.16305400 0.40693600 1 H H15 1 0.83694600 0.67389200 0.40693600 1 H H16 1 0.32610800 0.16305400 0.40693600 1 H H17 1 0.16305400 0.83694600 0.59306400 1 H H18 1 0.16305400 0.32610800 0.59306400 1 H H19 1 0.67389200 0.83694600 0.59306400 1 H H20 1 0.33333300 0.66666700 0.25000000 1 H H21 1 0.66666700 0.33333300 0.75000000 1 " 862693,mp-862693,False,0.05431214555555597,-0.4098550369252874,1998,"# generated using pymatgen data_BaNaH3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08966424 _cell_length_b 6.08966424 _cell_length_c 6.20974500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000259 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaH3Pd _chemical_formula_sum 'Ba2 Na2 H6 Pd2' _cell_volume 199.43027249 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.25000000 1 Ba Ba1 1 0.33333300 0.66666700 0.75000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Na Na3 1 0.00000000 0.00000000 0.50000000 1 H H4 1 0.16805600 0.33611300 0.25000000 1 H H5 1 0.16805600 0.83194400 0.25000000 1 H H6 1 0.66388700 0.83194400 0.25000000 1 H H7 1 0.33611300 0.16805600 0.75000000 1 H H8 1 0.83194400 0.16805600 0.75000000 1 H H9 1 0.83194400 0.66388700 0.75000000 1 Pd Pd10 1 0.33333300 0.66666700 0.25000000 1 Pd Pd11 1 0.66666700 0.33333300 0.75000000 1 " 568594,mp-568594,False,0.12558346374999996,-1.9011728965382542,1998,"# generated using pymatgen data_CsYb3Se4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23605504 _cell_length_b 4.23605504 _cell_length_c 30.77243500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998502 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsYb3Se4 _chemical_formula_sum 'Cs2 Yb6 Se8' _cell_volume 478.20680188 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66666700 0.33333300 0.25000000 1 Cs Cs1 1 0.33333300 0.66666700 0.75000000 1 Yb Yb2 1 0.66666700 0.33333300 0.61066800 1 Yb Yb3 1 0.66666700 0.33333300 0.88933200 1 Yb Yb4 1 0.33333300 0.66666700 0.38933200 1 Yb Yb5 1 0.33333300 0.66666700 0.11066800 1 Yb Yb6 1 0.00000000 0.00000000 0.50000000 1 Yb Yb7 1 0.00000000 0.00000000 0.00000000 1 Se Se8 1 0.00000000 0.00000000 0.16278900 1 Se Se9 1 0.66666700 0.33333300 0.44606600 1 Se Se10 1 0.00000000 0.00000000 0.66278900 1 Se Se11 1 0.33333300 0.66666700 0.94606600 1 Se Se12 1 0.33333300 0.66666700 0.55393400 1 Se Se13 1 0.00000000 0.00000000 0.33721100 1 Se Se14 1 0.66666700 0.33333300 0.05393400 1 Se Se15 1 0.00000000 0.00000000 0.83721100 1 " 643067,mp-643067,False,0.03537405556122408,-0.11179228375000012,1998,"# generated using pymatgen data_Mg3Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.96180001 _cell_length_b 10.96262894 _cell_length_c 5.26949300 _cell_angle_alpha 90.00429462 _cell_angle_beta 89.99868585 _cell_angle_gamma 120.00222294 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Sn _chemical_formula_sum 'Mg18 Sn6' _cell_volume 548.38595447 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50155700 0.82972800 0.25101100 1 Mg Mg1 1 0.32815600 0.49837500 0.25106800 1 Mg Mg2 1 0.17024500 0.67182300 0.25104000 1 Mg Mg3 1 0.49844400 0.17026400 0.74898800 1 Mg Mg4 1 0.67183500 0.50162400 0.74896600 1 Mg Mg5 1 0.82976000 0.32819000 0.74896100 1 Mg Mg6 1 0.16824400 0.16303900 0.25102500 1 Mg Mg7 1 0.99478000 0.83170300 0.25100500 1 Mg Mg8 1 0.83692000 0.00517800 0.25100200 1 Mg Mg9 1 0.83174300 0.83695000 0.74898200 1 Mg Mg10 1 0.00521900 0.16831100 0.74898200 1 Mg Mg11 1 0.16308500 0.99482200 0.74898700 1 Mg Mg12 1 0.83492400 0.49632600 0.25087500 1 Mg Mg13 1 0.66141000 0.16502900 0.25086200 1 Mg Mg14 1 0.50366200 0.33856300 0.25092900 1 Mg Mg15 1 0.16506100 0.50366500 0.74910600 1 Mg Mg16 1 0.33859600 0.83496500 0.74911100 1 Mg Mg17 1 0.49634100 0.66142400 0.74905700 1 Sn Sn18 1 0.66673700 0.66680300 0.25202600 1 Sn Sn19 1 0.00008700 0.33324500 0.25216800 1 Sn Sn20 1 0.33311800 0.99988900 0.25220500 1 Sn Sn21 1 0.33325400 0.33319100 0.74801000 1 Sn Sn22 1 0.99993800 0.66678000 0.74787900 1 Sn Sn23 1 0.66688400 0.00011200 0.74775400 1 " 17401,mp-17401,False,0.0,-0.33685010593749976,1998,"# generated using pymatgen data_Rb3Sn4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73913600 _cell_length_b 7.15903600 _cell_length_c 13.50312500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Sn4Au _chemical_formula_sum 'Rb6 Sn8 Au2' _cell_volume 651.46795051 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.54845700 0.00000000 0.00000000 1 Rb Rb1 1 0.45154300 0.50000000 0.50000000 1 Rb Rb2 1 0.82314900 0.50000000 0.74582800 1 Rb Rb3 1 0.82314900 0.50000000 0.25417200 1 Rb Rb4 1 0.17685100 0.00000000 0.75417200 1 Rb Rb5 1 0.17685100 0.00000000 0.24582800 1 Sn Sn6 1 0.32367900 0.50000000 0.88414600 1 Sn Sn7 1 0.32367900 0.50000000 0.11585400 1 Sn Sn8 1 0.03246000 0.27707200 0.00000000 1 Sn Sn9 1 0.03246000 0.72292800 0.00000000 1 Sn Sn10 1 0.96754000 0.77707200 0.50000000 1 Sn Sn11 1 0.96754000 0.22292800 0.50000000 1 Sn Sn12 1 0.67632100 0.00000000 0.38414600 1 Sn Sn13 1 0.67632100 0.00000000 0.61585400 1 Au Au14 1 0.67889400 0.50000000 0.00000000 1 Au Au15 1 0.32110600 0.00000000 0.50000000 1 " 17282,mp-17282,False,0.0,-2.140260633235677,1998,"# generated using pymatgen data_SrTh2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96907400 _cell_length_b 8.80346400 _cell_length_c 12.66900802 _cell_angle_alpha 89.99685233 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTh2Se5 _chemical_formula_sum 'Sr4 Th8 Se20' _cell_volume 888.80003422 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.96622700 0.50543700 0.82529500 1 Sr Sr1 1 0.46622700 0.49456300 0.67470500 1 Sr Sr2 1 0.03377300 0.49456300 0.17470500 1 Sr Sr3 1 0.53377300 0.50543700 0.32529500 1 Th Th4 1 0.57472300 0.25124000 0.00882500 1 Th Th5 1 0.92527700 0.25124000 0.50882500 1 Th Th6 1 0.42527700 0.74876000 0.99117500 1 Th Th7 1 0.07472300 0.74876000 0.49117500 1 Th Th8 1 0.51765000 0.00195200 0.32023600 1 Th Th9 1 0.01765000 0.99804800 0.17976400 1 Th Th10 1 0.48235000 0.99804800 0.67976400 1 Th Th11 1 0.98235000 0.00195200 0.82023600 1 Se Se12 1 0.83961700 0.95613900 0.60159000 1 Se Se13 1 0.82730300 0.77593400 0.31518500 1 Se Se14 1 0.67269700 0.77593400 0.81518500 1 Se Se15 1 0.17269700 0.22406600 0.68481500 1 Se Se16 1 0.54265800 0.22138900 0.50173700 1 Se Se17 1 0.04265800 0.77861100 0.99826300 1 Se Se18 1 0.45734200 0.77861100 0.49826300 1 Se Se19 1 0.95734200 0.22138900 0.00173700 1 Se Se20 1 0.19827700 0.76452500 0.71683600 1 Se Se21 1 0.69827700 0.23547500 0.78316400 1 Se Se22 1 0.80172300 0.23547500 0.28316400 1 Se Se23 1 0.66038300 0.95613900 0.10159000 1 Se Se24 1 0.82886600 0.54154000 0.58922500 1 Se Se25 1 0.32886600 0.45846000 0.91077500 1 Se Se26 1 0.17113400 0.45846000 0.41077500 1 Se Se27 1 0.67113400 0.54154000 0.08922500 1 Se Se28 1 0.30172300 0.76452500 0.21683600 1 Se Se29 1 0.33961700 0.04386100 0.89841000 1 Se Se30 1 0.16038300 0.04386100 0.39841000 1 Se Se31 1 0.32730300 0.22406600 0.18481500 1 " 17265,mp-17265,False,0.05176208444443997,-2.3917889581944443,1998,"# generated using pymatgen data_Sr2CuGe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38505800 _cell_length_b 8.38505800 _cell_length_c 5.28056600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CuGe2O7 _chemical_formula_sum 'Sr4 Cu2 Ge4 O14' _cell_volume 371.27235867 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66526600 0.16526600 0.98909200 1 Sr Sr1 1 0.83473400 0.66526600 0.01090800 1 Sr Sr2 1 0.16526600 0.33473400 0.01090800 1 Sr Sr3 1 0.33473400 0.83473400 0.98909200 1 Cu Cu4 1 0.00000000 0.00000000 0.50000000 1 Cu Cu5 1 0.50000000 0.50000000 0.50000000 1 Ge Ge6 1 0.85928400 0.35928400 0.53249500 1 Ge Ge7 1 0.14071600 0.64071600 0.53249500 1 Ge Ge8 1 0.64071600 0.85928400 0.46750500 1 Ge Ge9 1 0.35928400 0.14071600 0.46750500 1 O O10 1 0.68055500 0.41364200 0.68757500 1 O O11 1 0.31944500 0.58635800 0.68757500 1 O O12 1 0.41364200 0.31944500 0.31242500 1 O O13 1 0.58635800 0.68055500 0.31242500 1 O O14 1 0.91364200 0.18055500 0.68757500 1 O O15 1 0.81944500 0.91364200 0.31242500 1 O O16 1 0.18055500 0.08635800 0.31242500 1 O O17 1 0.08635800 0.81944500 0.68757500 1 O O18 1 0.86551300 0.36551300 0.20314700 1 O O19 1 0.63448700 0.86551300 0.79685300 1 O O20 1 0.00000000 0.50000000 0.67436800 1 O O21 1 0.50000000 0.00000000 0.32563200 1 O O22 1 0.13448700 0.63448700 0.20314700 1 O O23 1 0.36551300 0.13448700 0.79685300 1 " 860971,mp-860971,False,0.014754593020838591,-2.324697764479166,1998,"# generated using pymatgen data_ErH(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.86935400 _cell_length_b 5.50795200 _cell_length_c 10.66167519 _cell_angle_alpha 74.57787548 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErH(SO4)2 _chemical_formula_sum 'Er4 H4 S8 O32' _cell_volume 615.30878103 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.16708200 0.26425000 0.84777900 1 Er Er1 1 0.66708200 0.73575000 0.65222100 1 Er Er2 1 0.33291800 0.26425000 0.34777900 1 Er Er3 1 0.83291800 0.73575000 0.15222100 1 H H4 1 0.02384500 0.84924800 0.39547500 1 H H5 1 0.52384500 0.15075200 0.10452500 1 H H6 1 0.47615500 0.84924800 0.89547500 1 H H7 1 0.97615500 0.15075200 0.60452500 1 S S8 1 0.68244000 0.32362000 0.99466800 1 S S9 1 0.18244000 0.67638000 0.50533200 1 S S10 1 0.54535700 0.78979700 0.31966100 1 S S11 1 0.95464300 0.78979700 0.81966100 1 S S12 1 0.04535700 0.21020300 0.18033900 1 S S13 1 0.45464300 0.21020300 0.68033900 1 S S14 1 0.81756000 0.32362000 0.49466800 1 S S15 1 0.31756000 0.67638000 0.00533200 1 O O16 1 0.78872000 0.44767200 0.59724300 1 O O17 1 0.50950200 0.44724500 0.69130700 1 O O18 1 0.18534900 0.50234300 0.63443700 1 O O19 1 0.68534900 0.49765700 0.86556300 1 O O20 1 0.00950200 0.55275500 0.80869300 1 O O21 1 0.65456100 0.85316200 0.23479000 1 O O22 1 0.57503700 0.77593100 0.45626100 1 O O23 1 0.04391000 0.75980400 0.48770900 1 O O24 1 0.28872000 0.55232800 0.90275700 1 O O25 1 0.75927500 0.10261100 0.00324100 1 O O26 1 0.95536400 0.99568400 0.23010100 1 O O27 1 0.45536400 0.00431600 0.26989900 1 O O28 1 0.25927500 0.89738900 0.49675900 1 O O29 1 0.84543900 0.85316200 0.73479000 1 O O30 1 0.54391000 0.24019600 0.01229100 1 O O31 1 0.07503700 0.22406900 0.04373900 1 O O32 1 0.92496300 0.77593100 0.95626100 1 O O33 1 0.45609000 0.75980400 0.98770900 1 O O34 1 0.15456100 0.14683800 0.26521000 1 O O35 1 0.74072500 0.10261100 0.50324100 1 O O36 1 0.54463600 0.99568400 0.73010100 1 O O37 1 0.04463600 0.00431600 0.76989900 1 O O38 1 0.24072500 0.89738900 0.99675900 1 O O39 1 0.71128000 0.44767200 0.09724300 1 O O40 1 0.95609000 0.24019600 0.51229100 1 O O41 1 0.42496300 0.22406900 0.54373900 1 O O42 1 0.34543900 0.14683800 0.76521000 1 O O43 1 0.99049800 0.44724500 0.19130700 1 O O44 1 0.31465100 0.50234300 0.13443700 1 O O45 1 0.81465100 0.49765700 0.36556300 1 O O46 1 0.49049800 0.55275500 0.30869300 1 O O47 1 0.21128000 0.55232800 0.40275700 1 " 558298,mp-558298,False,0.0,-1.7556799373913041,1998,"# generated using pymatgen data_Zn3TeAs2Pb3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68897381 _cell_length_b 8.68897381 _cell_length_c 5.32815900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999857 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3TeAs2Pb3O14 _chemical_formula_sum 'Zn3 Te1 As2 Pb3 O14' _cell_volume 348.37324260 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.24132100 0.00000000 0.50000000 1 Zn Zn1 1 0.75867900 0.75867900 0.50000000 1 Zn Zn2 1 0.00000000 0.24132100 0.50000000 1 Te Te3 1 0.00000000 0.00000000 0.00000000 1 As As4 1 0.33333300 0.66666700 0.53946000 1 As As5 1 0.66666700 0.33333300 0.46054000 1 Pb Pb6 1 0.60254700 0.00000000 0.00000000 1 Pb Pb7 1 0.39745300 0.39745300 0.00000000 1 Pb Pb8 1 0.00000000 0.60254700 0.00000000 1 O O9 1 0.54028700 0.73401900 0.67008300 1 O O10 1 0.45971300 0.19373200 0.32991700 1 O O11 1 0.12272100 0.21179400 0.21103600 1 O O12 1 0.26598100 0.80626800 0.67008300 1 O O13 1 0.08907300 0.87727900 0.21103600 1 O O14 1 0.91092700 0.78820600 0.78896400 1 O O15 1 0.66666700 0.33333300 0.78102300 1 O O16 1 0.87727900 0.08907300 0.78896400 1 O O17 1 0.19373200 0.45971300 0.67008300 1 O O18 1 0.78820600 0.91092700 0.21103600 1 O O19 1 0.33333300 0.66666700 0.21897700 1 O O20 1 0.21179400 0.12272100 0.78896400 1 O O21 1 0.80626800 0.26598100 0.32991700 1 O O22 1 0.73401900 0.54028700 0.32991700 1 " 1203426,mp-1203426,False,0.29147006885416626,-1.459185761354167,1998,"# generated using pymatgen data_LiZnAsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25726500 _cell_length_b 8.36800400 _cell_length_c 11.00457000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnAsO5 _chemical_formula_sum 'Li4 Zn4 As4 O20' _cell_volume 484.12200720 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.23716300 0.67307500 0.17625000 1 Li Li1 1 0.73716300 0.32692500 0.82375000 1 Li Li2 1 0.73716300 0.17307500 0.32375000 1 Li Li3 1 0.23716300 0.82692500 0.67625000 1 Zn Zn4 1 0.74067900 0.87051400 0.12243600 1 Zn Zn5 1 0.24067900 0.12948600 0.87756400 1 Zn Zn6 1 0.24067900 0.37051400 0.37756400 1 Zn Zn7 1 0.74067900 0.62948600 0.62243600 1 As As8 1 0.74298600 0.57813000 0.32621900 1 As As9 1 0.24298600 0.42187000 0.67378100 1 As As10 1 0.24298600 0.07813000 0.17378100 1 As As11 1 0.74298600 0.92187000 0.82621900 1 O O12 1 0.81696000 0.68545600 0.45455900 1 O O13 1 0.31696000 0.31454400 0.54544100 1 O O14 1 0.31696000 0.18545600 0.04544100 1 O O15 1 0.81696000 0.81454400 0.95455900 1 O O16 1 0.87289200 0.67602200 0.20340700 1 O O17 1 0.37289200 0.32397800 0.79659300 1 O O18 1 0.37289200 0.17602200 0.29659300 1 O O19 1 0.87289200 0.82397800 0.70340700 1 O O20 1 0.41901400 0.55690300 0.30490200 1 O O21 1 0.91901400 0.44309700 0.69509800 1 O O22 1 0.91901400 0.05690300 0.19509800 1 O O23 1 0.41901400 0.94309700 0.80490200 1 O O24 1 0.87652300 0.39031100 0.33562900 1 O O25 1 0.37652300 0.60968900 0.66437100 1 O O26 1 0.37652300 0.89031100 0.16437100 1 O O27 1 0.87652300 0.10968900 0.83562900 1 O O28 1 0.31498300 0.58954000 0.00237100 1 O O29 1 0.81498300 0.41046000 0.99762900 1 O O30 1 0.81498300 0.08954000 0.49762900 1 O O31 1 0.31498300 0.91046000 0.50237100 1 " 25486,mp-25486,False,0.051702602857142566,-1.097291062619047,1998,"# generated using pymatgen data_CoH8(IO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60543200 _cell_length_b 8.46011700 _cell_length_c 8.52889094 _cell_angle_alpha 80.52097142 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH8(IO5)2 _chemical_formula_sum 'Co2 H16 I4 O20' _cell_volume 470.10992495 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.50000000 0.00000000 1 Co Co1 1 0.50000000 0.50000000 0.50000000 1 H H2 1 0.21733500 0.77663000 0.94384500 1 H H3 1 0.71733500 0.22337000 0.55615500 1 H H4 1 0.78266500 0.22337000 0.05615500 1 H H5 1 0.28266500 0.77663000 0.44384500 1 H H6 1 0.10955200 0.76748100 0.77618300 1 H H7 1 0.60955200 0.23251900 0.72381700 1 H H8 1 0.00440500 0.65585800 0.23900700 1 H H9 1 0.50440500 0.34414200 0.26099300 1 H H10 1 0.99559500 0.34414200 0.76099300 1 H H11 1 0.49559500 0.65585800 0.73900700 1 H H12 1 0.11926900 0.49050000 0.30873300 1 H H13 1 0.61926900 0.50950000 0.19126700 1 H H14 1 0.88073100 0.50950000 0.69126700 1 H H15 1 0.38073100 0.49050000 0.80873300 1 H H16 1 0.89044800 0.23251900 0.22381700 1 H H17 1 0.39044800 0.76748100 0.27618300 1 I I18 1 0.17832000 0.16716300 0.53016000 1 I I19 1 0.67832000 0.83283700 0.96984000 1 I I20 1 0.82168000 0.83283700 0.46984000 1 I I21 1 0.32168000 0.16716300 0.03016000 1 O O22 1 0.78284100 0.61460300 0.52499500 1 O O23 1 0.71715900 0.61460300 0.02499500 1 O O24 1 0.40753500 0.74186300 0.39316200 1 O O25 1 0.90753500 0.25813700 0.10683800 1 O O26 1 0.59246500 0.25813700 0.60683800 1 O O27 1 0.21715900 0.38539700 0.47500500 1 O O28 1 0.41886800 0.56429800 0.70943300 1 O O29 1 0.91886800 0.43570200 0.79056700 1 O O30 1 0.58113200 0.43570200 0.29056700 1 O O31 1 0.08113200 0.56429800 0.20943300 1 O O32 1 0.38551100 0.16058400 0.23980500 1 O O33 1 0.88551100 0.83941600 0.26019500 1 O O34 1 0.61448900 0.83941600 0.76019500 1 O O35 1 0.11448900 0.16058400 0.73980500 1 O O36 1 0.42240200 0.83829600 0.05639400 1 O O37 1 0.92240200 0.16170400 0.44360600 1 O O38 1 0.57759800 0.16170400 0.94360600 1 O O39 1 0.07759800 0.83829600 0.55639400 1 O O40 1 0.28284100 0.38539700 0.97500500 1 O O41 1 0.09246500 0.74186300 0.89316200 1 " 864879,mp-864879,False,0.0894138540104139,-0.9895470841666665,1998,"# generated using pymatgen data_NbC2NCl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16204324 _cell_length_b 6.16204324 _cell_length_c 16.75697400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.49513765 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbC2NCl8 _chemical_formula_sum 'Nb2 C4 N2 Cl16' _cell_volume 630.83894295 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.59499700 0.40500300 0.37432700 1 Nb Nb1 1 0.40500300 0.59499700 0.87432700 1 C C2 1 0.93393400 0.06606600 0.14369600 1 C C3 1 0.06606600 0.93393400 0.64369600 1 C C4 1 0.84545300 0.15454700 0.21626500 1 C C5 1 0.15454700 0.84545300 0.71626500 1 N N6 1 0.77176100 0.22823900 0.27241200 1 N N7 1 0.22823900 0.77176100 0.77241200 1 Cl Cl8 1 0.06998900 0.29072800 0.08855500 1 Cl Cl9 1 0.93001100 0.70927200 0.58855500 1 Cl Cl10 1 0.70927200 0.93001100 0.08855500 1 Cl Cl11 1 0.29072800 0.06998900 0.58855500 1 Cl Cl12 1 0.44446100 0.55553900 0.26023700 1 Cl Cl13 1 0.55553900 0.44446100 0.76023700 1 Cl Cl14 1 0.11837400 0.88162600 0.17197400 1 Cl Cl15 1 0.88162600 0.11837400 0.67197400 1 Cl Cl16 1 0.41857100 0.58142900 0.46992900 1 Cl Cl17 1 0.58142900 0.41857100 0.96992900 1 Cl Cl18 1 0.33107800 0.09645300 0.36231500 1 Cl Cl19 1 0.66892200 0.90354700 0.86231500 1 Cl Cl20 1 0.90354700 0.66892200 0.36231500 1 Cl Cl21 1 0.09645300 0.33107800 0.86231500 1 Cl Cl22 1 0.79564600 0.20435400 0.46042900 1 Cl Cl23 1 0.20435400 0.79564600 0.96042900 1 " 818598,mp-818598,False,1.7489997438095308,-0.6244656276190474,1998,"# generated using pymatgen data_Ta2Ni(NF2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.17220167 _cell_length_b 9.17220167 _cell_length_c 9.17220167 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Ni(NF2)6 _chemical_formula_sum 'Ta2 Ni1 N6 F12' _cell_volume 545.63948132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.75000000 0.75000000 1 Ta Ta1 1 0.25000000 0.25000000 0.25000000 1 Ni Ni2 1 0.50000000 0.50000000 0.50000000 1 N N3 1 0.65631300 0.65631300 0.34368700 1 N N4 1 0.34368700 0.65631300 0.34368700 1 N N5 1 0.65631300 0.34368700 0.34368700 1 N N6 1 0.34368700 0.34368700 0.65631300 1 N N7 1 0.65631300 0.34368700 0.65631300 1 N N8 1 0.34368700 0.65631300 0.65631300 1 F F9 1 0.89839600 0.89839600 0.60160400 1 F F10 1 0.60160400 0.89839600 0.60160400 1 F F11 1 0.89839600 0.60160400 0.60160400 1 F F12 1 0.60160400 0.60160400 0.89839600 1 F F13 1 0.89839600 0.60160400 0.89839600 1 F F14 1 0.60160400 0.89839600 0.89839600 1 F F15 1 0.10160400 0.10160400 0.39839600 1 F F16 1 0.39839600 0.10160400 0.39839600 1 F F17 1 0.10160400 0.39839600 0.39839600 1 F F18 1 0.39839600 0.39839600 0.10160400 1 F F19 1 0.10160400 0.39839600 0.10160400 1 F F20 1 0.39839600 0.10160400 0.10160400 1 " 642855,mp-642855,False,0.14181963375000128,-0.059814560000000405,1998,"# generated using pymatgen data_Mg3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95265624 _cell_length_b 6.95265624 _cell_length_c 4.25265200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000231 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Ge _chemical_formula_sum 'Mg6 Ge2' _cell_volume 178.02950382 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.62748600 0.71255500 0.75000000 1 Mg Mg1 1 0.28744500 0.91493000 0.75000000 1 Mg Mg2 1 0.08507000 0.37251400 0.75000000 1 Mg Mg3 1 0.37251400 0.28744500 0.25000000 1 Mg Mg4 1 0.71255500 0.08507000 0.25000000 1 Mg Mg5 1 0.91493000 0.62748600 0.25000000 1 Ge Ge6 1 0.66666700 0.33333300 0.75000000 1 Ge Ge7 1 0.33333300 0.66666700 0.25000000 1 " 4453,mp-4453,False,0.101765499166663,-0.770567049583334,1998,"# generated using pymatgen data_TlNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70338449 _cell_length_b 5.70338449 _cell_length_c 7.57327400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000571 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNO2 _chemical_formula_sum 'Tl3 N3 O6' _cell_volume 213.34357947 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.70192100 0.66666700 1 Tl Tl1 1 0.70192100 0.00000000 0.33333300 1 Tl Tl2 1 0.29807900 0.29807900 0.00000000 1 N N3 1 0.69450800 0.00000000 0.83333300 1 N N4 1 0.00000000 0.69450800 0.16666700 1 N N5 1 0.30549200 0.30549200 0.50000000 1 O O6 1 0.88211200 0.51585100 0.04795900 1 O O7 1 0.48414900 0.36626100 0.38129300 1 O O8 1 0.63373900 0.11788800 0.71462600 1 O O9 1 0.36626100 0.48414900 0.61870700 1 O O10 1 0.51585100 0.88211200 0.95204100 1 O O11 1 0.11788800 0.63373900 0.28537400 1 " 558338,mp-558338,False,0.006099281986604588,-1.318310308958333,1998,"# generated using pymatgen data_Tl2CuAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48886800 _cell_length_b 8.82759000 _cell_length_c 12.38145195 _cell_angle_alpha 80.60303736 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2CuAsO4 _chemical_formula_sum 'Tl8 Cu4 As4 O16' _cell_volume 591.87389402 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.72215700 0.31284500 0.85316100 1 Tl Tl1 1 0.22215700 0.68715500 0.64683900 1 Tl Tl2 1 0.75150600 0.01016200 0.11577200 1 Tl Tl3 1 0.74849400 0.01016200 0.61577200 1 Tl Tl4 1 0.24849400 0.98983800 0.88422800 1 Tl Tl5 1 0.27784300 0.68715500 0.14683900 1 Tl Tl6 1 0.77784300 0.31284500 0.35316100 1 Tl Tl7 1 0.25150600 0.98983800 0.38422800 1 Cu Cu8 1 0.19556300 0.51319600 0.42333200 1 Cu Cu9 1 0.30443700 0.51319600 0.92333200 1 Cu Cu10 1 0.80443700 0.48680400 0.57666800 1 Cu Cu11 1 0.69556300 0.48680400 0.07666800 1 As As12 1 0.74964700 0.71441000 0.87054400 1 As As13 1 0.75035300 0.71441000 0.37054400 1 As As14 1 0.24964700 0.28559000 0.62945600 1 As As15 1 0.25035300 0.28559000 0.12945600 1 O O16 1 0.89536000 0.58481500 0.80318000 1 O O17 1 0.43128600 0.70226100 0.85360600 1 O O18 1 0.18400400 0.32179700 0.98973200 1 O O19 1 0.10464000 0.41518500 0.19682000 1 O O20 1 0.93128600 0.29773900 0.64639400 1 O O21 1 0.33009300 0.09917200 0.68040800 1 O O22 1 0.68400400 0.67820300 0.51026800 1 O O23 1 0.06871400 0.70226100 0.35360600 1 O O24 1 0.83009300 0.90082800 0.81959200 1 O O25 1 0.81599600 0.67820300 0.01026800 1 O O26 1 0.39536000 0.41518500 0.69682000 1 O O27 1 0.16990700 0.09917200 0.18040800 1 O O28 1 0.60464000 0.58481500 0.30318000 1 O O29 1 0.66990700 0.90082800 0.31959200 1 O O30 1 0.31599600 0.32179700 0.48973200 1 O O31 1 0.56871400 0.29773900 0.14639400 1 " 1201798,mp-1201798,False,0.09026267349999806,-1.1044677166250003,1998,"# generated using pymatgen data_HS2N(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.20934300 _cell_length_b 7.89777500 _cell_length_c 9.54811867 _cell_angle_alpha 70.32412637 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HS2N(ClO2)2 _chemical_formula_sum 'H4 S8 N4 Cl8 O16' _cell_volume 724.92408996 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.73261800 0.86941500 0.34253900 1 H H1 1 0.23261800 0.13058500 0.15746100 1 H H2 1 0.26738200 0.13058500 0.65746100 1 H H3 1 0.76738200 0.86941500 0.84253900 1 S S4 1 0.69829900 0.07912300 0.10725800 1 S S5 1 0.19829900 0.92087700 0.39274200 1 S S6 1 0.30170100 0.92087700 0.89274200 1 S S7 1 0.80170100 0.07912300 0.60725800 1 S S8 1 0.77030700 0.69038600 0.19898600 1 S S9 1 0.27030700 0.30961400 0.30101400 1 S S10 1 0.22969300 0.30961400 0.80101400 1 S S11 1 0.72969300 0.69038600 0.69898600 1 N N12 1 0.74033700 0.88066000 0.23195900 1 N N13 1 0.24033700 0.11934000 0.26804100 1 N N14 1 0.25966300 0.11934000 0.76804100 1 N N15 1 0.75966300 0.88066000 0.73195900 1 Cl Cl16 1 0.87235400 0.21145300 0.06640700 1 Cl Cl17 1 0.37235400 0.78854700 0.43359300 1 Cl Cl18 1 0.12764600 0.78854700 0.93359300 1 Cl Cl19 1 0.62764600 0.21145300 0.56640700 1 Cl Cl20 1 0.58999600 0.59772700 0.17507500 1 Cl Cl21 1 0.08999600 0.40227300 0.32492500 1 Cl Cl22 1 0.41000400 0.40227300 0.82492500 1 Cl Cl23 1 0.91000400 0.59772700 0.67507500 1 O O24 1 0.61641000 0.16608500 0.18336800 1 O O25 1 0.11641000 0.83391500 0.31663200 1 O O26 1 0.38359000 0.83391500 0.81663200 1 O O27 1 0.88359000 0.16608500 0.68336800 1 O O28 1 0.65927900 0.05038000 0.97285200 1 O O29 1 0.15927900 0.94962000 0.52714800 1 O O30 1 0.34072100 0.94962000 0.02714800 1 O O31 1 0.84072100 0.05038000 0.47285200 1 O O32 1 0.82546500 0.57008900 0.33329500 1 O O33 1 0.32546500 0.42991100 0.16670500 1 O O34 1 0.17453500 0.42991100 0.66670500 1 O O35 1 0.67453500 0.57008900 0.83329500 1 O O36 1 0.83616300 0.73209700 0.05852300 1 O O37 1 0.33616300 0.26790300 0.44147700 1 O O38 1 0.16383700 0.26790300 0.94147700 1 O O39 1 0.66383700 0.73209700 0.55852300 1 " 568400,mp-568400,False,0.00040784071428490165,-0.3465016564285709,1998,"# generated using pymatgen data_Sc(AlC)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.36426032 _cell_length_b 3.36426032 _cell_length_c 16.78558900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000639 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(AlC)3 _chemical_formula_sum 'Sc2 Al6 C6' _cell_volume 164.53048453 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.00000000 0.00113900 1 Sc Sc1 1 0.00000000 0.00000000 0.50113900 1 Al Al2 1 0.33333300 0.66666700 0.37178600 1 Al Al3 1 0.66666700 0.33333300 0.62997900 1 Al Al4 1 0.66666700 0.33333300 0.87178600 1 Al Al5 1 0.33333300 0.66666700 0.75668100 1 Al Al6 1 0.33333300 0.66666700 0.12997900 1 Al Al7 1 0.66666700 0.33333300 0.25668100 1 C C8 1 0.33333300 0.66666700 0.25010900 1 C C9 1 0.66666700 0.33333300 0.75010900 1 C C10 1 0.66666700 0.33333300 0.41044000 1 C C11 1 0.33333300 0.66666700 0.91044000 1 C C12 1 0.66666700 0.33333300 0.08386600 1 C C13 1 0.33333300 0.66666700 0.58386600 1 " 557044,mp-557044,False,0.0,-0.8230467821875003,1998,"# generated using pymatgen data_Yb(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.58253688 _cell_length_b 9.58253688 _cell_length_c 9.58253700 _cell_angle_alpha 51.98284424 _cell_angle_beta 51.98284424 _cell_angle_gamma 51.98284151 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(ClO4)3 _chemical_formula_sum 'Yb2 Cl6 O24' _cell_volume 504.91220915 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.94024800 0.94024800 0.94024800 1 Yb Yb1 1 0.44024800 0.44024800 0.44024800 1 Cl Cl2 1 0.65987600 0.03288000 0.30785800 1 Cl Cl3 1 0.30785800 0.65987600 0.03288000 1 Cl Cl4 1 0.03288000 0.30785800 0.65987600 1 Cl Cl5 1 0.15987600 0.80785800 0.53288000 1 Cl Cl6 1 0.53288000 0.15987600 0.80785800 1 Cl Cl7 1 0.80785800 0.53288000 0.15987600 1 O O8 1 0.74958600 0.42229100 0.36720400 1 O O9 1 0.11865800 0.79942600 0.71193900 1 O O10 1 0.08031300 0.16391100 0.60647100 1 O O11 1 0.86720400 0.92229100 0.24958600 1 O O12 1 0.71193900 0.11865800 0.79942600 1 O O13 1 0.36720400 0.74958600 0.42229100 1 O O14 1 0.92229100 0.24958600 0.86720400 1 O O15 1 0.99540400 0.42605000 0.05558500 1 O O16 1 0.42229100 0.36720400 0.74958600 1 O O17 1 0.61865800 0.21193900 0.29942600 1 O O18 1 0.10647100 0.66391100 0.58031300 1 O O19 1 0.29942600 0.61865800 0.21193900 1 O O20 1 0.55558500 0.92605000 0.49540400 1 O O21 1 0.60647100 0.08031300 0.16391100 1 O O22 1 0.42605000 0.05558500 0.99540400 1 O O23 1 0.66391100 0.58031300 0.10647100 1 O O24 1 0.92605000 0.49540400 0.55558500 1 O O25 1 0.21193900 0.29942600 0.61865800 1 O O26 1 0.49540400 0.55558500 0.92605000 1 O O27 1 0.16391100 0.60647100 0.08031300 1 O O28 1 0.58031300 0.10647100 0.66391100 1 O O29 1 0.05558500 0.99540400 0.42605000 1 O O30 1 0.79942600 0.71193900 0.11865800 1 O O31 1 0.24958600 0.86720400 0.92229100 1 " 583454,mp-583454,False,0.001950125637761424,-2.3702312992857153,1998,"# generated using pymatgen data_Nb2Bi2PbO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.99545127 _cell_length_b 12.99545127 _cell_length_c 5.70047600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.85516609 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Bi2PbO9 _chemical_formula_sum 'Nb4 Bi4 Pb2 O18' _cell_volume 409.06154757 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.83641600 0.66644900 0.23194900 1 Nb Nb1 1 0.66644900 0.83641600 0.23194900 1 Nb Nb2 1 0.33355100 0.16358400 0.73194900 1 Nb Nb3 1 0.16358400 0.33355100 0.73194900 1 Bi Bi4 1 0.08386300 0.48526700 0.31089900 1 Bi Bi5 1 0.51473300 0.91613700 0.81089900 1 Bi Bi6 1 0.91613700 0.51473300 0.81089900 1 Bi Bi7 1 0.48526700 0.08386300 0.31089900 1 Pb Pb8 1 0.75441000 0.75441000 0.75448300 1 Pb Pb9 1 0.24559000 0.24559000 0.25448300 1 O O10 1 0.83636800 0.52111400 0.19189100 1 O O11 1 0.45448000 0.59425500 0.47193200 1 O O12 1 0.88078300 0.05654400 0.92144100 1 O O13 1 0.16363200 0.47888600 0.69189100 1 O O14 1 0.76908600 0.26604100 0.52047000 1 O O15 1 0.20056900 0.20056900 0.68435100 1 O O16 1 0.47888600 0.16363200 0.69189100 1 O O17 1 0.94345600 0.11921700 0.42144100 1 O O18 1 0.59425500 0.45448000 0.47193200 1 O O19 1 0.23091400 0.73395900 0.02047000 1 O O20 1 0.05654400 0.88078300 0.92144100 1 O O21 1 0.73395900 0.23091400 0.02047000 1 O O22 1 0.52111400 0.83636800 0.19189100 1 O O23 1 0.26604100 0.76908600 0.52047000 1 O O24 1 0.11921700 0.94345600 0.42144100 1 O O25 1 0.54552000 0.40574500 0.97193200 1 O O26 1 0.79943100 0.79943100 0.18435100 1 O O27 1 0.40574500 0.54552000 0.97193200 1 " 1182406,mp-1182406,False,0.0,-1.4544380115024045,1998,"# generated using pymatgen data_CrHSe3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55305700 _cell_length_b 13.00198900 _cell_length_c 10.69642496 _cell_angle_alpha 90.00000000 _cell_angle_beta 133.07236643 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHSe3O8 _chemical_formula_sum 'Cr4 H4 Se12 O32' _cell_volume 767.33765447 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.12587000 0.17833600 0.94414700 1 Cr Cr1 1 0.12587000 0.32166400 0.44414700 1 Cr Cr2 1 0.87413000 0.82166400 0.05585300 1 Cr Cr3 1 0.87413000 0.67833600 0.55585300 1 H H4 1 0.43009700 0.38921300 0.08088400 1 H H5 1 0.43009700 0.11078700 0.58088400 1 H H6 1 0.56990300 0.61078700 0.91911600 1 H H7 1 0.56990300 0.88921300 0.41911600 1 Se Se8 1 0.65439000 0.29904300 0.56366400 1 Se Se9 1 0.65439000 0.20095700 0.06366400 1 Se Se10 1 0.34561000 0.70095700 0.43633600 1 Se Se11 1 0.34561000 0.79904300 0.93633600 1 Se Se12 1 0.99661400 0.13730500 0.57881500 1 Se Se13 1 0.99661400 0.36269500 0.07881500 1 Se Se14 1 0.00338600 0.86269500 0.42118500 1 Se Se15 1 0.00338600 0.63730500 0.92118500 1 Se Se16 1 0.28708900 0.01049100 0.22223100 1 Se Se17 1 0.28708900 0.48950900 0.72223100 1 Se Se18 1 0.71291100 0.98950900 0.77776900 1 Se Se19 1 0.71291100 0.51049100 0.27776900 1 O O20 1 0.42548400 0.26068100 0.03450800 1 O O21 1 0.42548400 0.23931900 0.53450800 1 O O22 1 0.57451600 0.73931900 0.96549200 1 O O23 1 0.57451600 0.76068100 0.46549200 1 O O24 1 0.90811500 0.29327500 0.77638700 1 O O25 1 0.90811500 0.20672500 0.27638700 1 O O26 1 0.09188500 0.70672500 0.22361300 1 O O27 1 0.09188500 0.79327500 0.72361300 1 O O28 1 0.11162500 0.09969700 0.77467800 1 O O29 1 0.11162500 0.40030300 0.27467800 1 O O30 1 0.88837500 0.90030300 0.22532200 1 O O31 1 0.88837500 0.59969700 0.72532200 1 O O32 1 0.15529800 0.25339200 0.12377900 1 O O33 1 0.15529800 0.24660800 0.62377900 1 O O34 1 0.84470200 0.74660800 0.87622100 1 O O35 1 0.84470200 0.75339200 0.37622100 1 O O36 1 0.64614400 0.56806200 0.38499900 1 O O37 1 0.64614400 0.93193800 0.88499900 1 O O38 1 0.35385600 0.43193800 0.61500100 1 O O39 1 0.35385600 0.06806200 0.11500100 1 O O40 1 0.15266000 0.89722200 0.10966100 1 O O41 1 0.15266000 0.60277800 0.60966100 1 O O42 1 0.84734000 0.10277800 0.89033900 1 O O43 1 0.84734000 0.39722200 0.39033900 1 O O44 1 0.41192300 0.46160000 0.10456000 1 O O45 1 0.41192300 0.03840000 0.60456000 1 O O46 1 0.58807700 0.53840000 0.89544000 1 O O47 1 0.58807700 0.96160000 0.39544000 1 O O48 1 0.30318100 0.68823600 0.02004500 1 O O49 1 0.30318100 0.81176400 0.52004500 1 O O50 1 0.69681900 0.31176400 0.97995500 1 O O51 1 0.69681900 0.18823600 0.47995500 1 " 1103967,mp-1103967,False,0.2466880826923088,-1.622005388302386,1998,"# generated using pymatgen data_Mn(ReO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66748810 _cell_length_b 5.83087200 _cell_length_c 8.46372392 _cell_angle_alpha 110.14899183 _cell_angle_beta 111.91846506 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(ReO5)2 _chemical_formula_sum 'Mn1 Re2 O10' _cell_volume 240.92857096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 0.30068100 0.63428700 0.26857400 1 Re Re2 1 0.69931900 0.36571300 0.73142600 1 O O3 1 0.27312000 0.81396900 0.13056500 1 O O4 1 0.27312000 0.31659600 0.13056500 1 O O5 1 0.72688000 0.18603100 0.86943500 1 O O6 1 0.72688000 0.68340400 0.86943500 1 O O7 1 0.59514500 0.72626900 0.45253800 1 O O8 1 0.40485500 0.27373100 0.54746200 1 O O9 1 0.10078300 0.90714300 0.81428600 1 O O10 1 0.89921700 0.09285700 0.18571400 1 O O11 1 0.05680500 0.67325300 0.34650600 1 O O12 1 0.94319500 0.32674700 0.65349400 1 " 8686,mp-8686,False,0.0,-1.0010984988123464,1998,"# generated using pymatgen data_Na3AsSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.00727000 _cell_length_b 9.00727000 _cell_length_c 9.00727000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3AsSe3 _chemical_formula_sum 'Na12 As4 Se12' _cell_volume 730.76803741 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.82125000 0.17875000 0.67875000 1 Na Na1 1 0.67875000 0.82125000 0.17875000 1 Na Na2 1 0.17875000 0.67875000 0.82125000 1 Na Na3 1 0.32125000 0.32125000 0.32125000 1 Na Na4 1 0.18664900 0.31335100 0.68664900 1 Na Na5 1 0.31335100 0.68664900 0.18664900 1 Na Na6 1 0.68664900 0.18664900 0.31335100 1 Na Na7 1 0.81335100 0.81335100 0.81335100 1 Na Na8 1 0.41368300 0.08631700 0.91368300 1 Na Na9 1 0.08631700 0.91368300 0.41368300 1 Na Na10 1 0.91368300 0.41368300 0.08631700 1 Na Na11 1 0.58631700 0.58631700 0.58631700 1 As As12 1 0.02872500 0.02872500 0.02872500 1 As As13 1 0.47127500 0.97127500 0.52872500 1 As As14 1 0.97127500 0.52872500 0.47127500 1 As As15 1 0.52872500 0.47127500 0.97127500 1 Se Se16 1 0.27244700 0.38958900 0.99972000 1 Se Se17 1 0.77244700 0.11041100 0.00028000 1 Se Se18 1 0.72755300 0.88958900 0.50028000 1 Se Se19 1 0.11041100 0.00028000 0.77244700 1 Se Se20 1 0.50028000 0.72755300 0.88958900 1 Se Se21 1 0.00028000 0.77244700 0.11041100 1 Se Se22 1 0.38958900 0.99972000 0.27244700 1 Se Se23 1 0.99972000 0.27244700 0.38958900 1 Se Se24 1 0.88958900 0.50028000 0.72755300 1 Se Se25 1 0.61041100 0.49972000 0.22755300 1 Se Se26 1 0.49972000 0.22755300 0.61041100 1 Se Se27 1 0.22755300 0.61041100 0.49972000 1 " 8684,mp-8684,False,0.0,-1.234269310628592,1998,"# generated using pymatgen data_Cs2VAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.35757780 _cell_length_b 12.76447817 _cell_length_c 7.77633603 _cell_angle_alpha 85.01131182 _cell_angle_beta 62.33450548 _cell_angle_gamma 32.65418270 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2VAgS4 _chemical_formula_sum 'Cs4 V2 Ag2 S8' _cell_volume 525.52253124 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.67809600 0.67809600 0.32190400 1 Cs Cs1 1 0.32190400 0.32190400 0.67809600 1 Cs Cs2 1 0.92809600 0.92809600 0.57190400 1 Cs Cs3 1 0.57190400 0.57190400 0.92809600 1 V V4 1 0.75000000 0.75000000 0.75000000 1 V V5 1 0.50000000 0.50000000 0.50000000 1 Ag Ag6 1 0.00000000 0.00000000 0.00000000 1 Ag Ag7 1 0.25000000 0.25000000 0.25000000 1 S S8 1 0.40475500 0.99163100 0.91395800 1 S S9 1 0.68965700 0.91395800 0.99163100 1 S S10 1 0.91395800 0.68965700 0.40475500 1 S S11 1 0.99163100 0.40475500 0.68965700 1 S S12 1 0.25836900 0.84524500 0.56034300 1 S S13 1 0.56034300 0.33604200 0.25836900 1 S S14 1 0.33604200 0.56034300 0.84524500 1 S S15 1 0.84524500 0.25836900 0.33604200 1 " 1104505,mp-1104505,False,0.08483260858333086,-1.7692126779241373,1998,"# generated using pymatgen data_KMn2Cr2O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70523919 _cell_length_b 5.70523919 _cell_length_c 8.27638464 _cell_angle_alpha 68.77374933 _cell_angle_beta 68.77374933 _cell_angle_gamma 65.54338008 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMn2Cr2O10 _chemical_formula_sum 'K1 Mn2 Cr2 O10' _cell_volume 221.32576276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Mn Mn1 1 0.00000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.00000000 1 Cr Cr3 1 0.07431800 0.07431800 0.73323000 1 Cr Cr4 1 0.92568200 0.92568200 0.26677000 1 O O5 1 0.18470800 0.18470800 0.84917900 1 O O6 1 0.81529200 0.81529200 0.15082100 1 O O7 1 0.18593000 0.18593000 0.52073600 1 O O8 1 0.81407000 0.81407000 0.47926400 1 O O9 1 0.73969200 0.18080300 0.78553200 1 O O10 1 0.18080300 0.73969200 0.78553200 1 O O11 1 0.26030800 0.81919700 0.21446800 1 O O12 1 0.81919700 0.26030800 0.21446800 1 O O13 1 0.68754800 0.68754800 0.92485200 1 O O14 1 0.31245200 0.31245200 0.07514800 1 " 17829,mp-17829,False,0.0,-2.8804331968181818,1998,"# generated using pymatgen data_Sr3SmRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90137951 _cell_length_b 6.90137951 _cell_length_c 6.90137982 _cell_angle_alpha 91.85553426 _cell_angle_beta 91.85553426 _cell_angle_gamma 91.85553215 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3SmRhO6 _chemical_formula_sum 'Sr6 Sm2 Rh2 O12' _cell_volume 328.17756693 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.38088400 0.11911600 0.75000000 1 Sr Sr1 1 0.11911600 0.75000000 0.38088400 1 Sr Sr2 1 0.75000000 0.38088400 0.11911600 1 Sr Sr3 1 0.61911600 0.88088400 0.25000000 1 Sr Sr4 1 0.25000000 0.61911600 0.88088400 1 Sr Sr5 1 0.88088400 0.25000000 0.61911600 1 Sm Sm6 1 0.25000000 0.25000000 0.25000000 1 Sm Sm7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.08637200 0.29162200 0.95176300 1 O O11 1 0.95176300 0.08637200 0.29162200 1 O O12 1 0.29162200 0.95176300 0.08637200 1 O O13 1 0.41362800 0.54823700 0.20837800 1 O O14 1 0.20837800 0.41362800 0.54823700 1 O O15 1 0.54823700 0.20837800 0.41362800 1 O O16 1 0.91362800 0.70837800 0.04823700 1 O O17 1 0.04823700 0.91362800 0.70837800 1 O O18 1 0.70837800 0.04823700 0.91362800 1 O O19 1 0.58637200 0.45176300 0.79162200 1 O O20 1 0.45176300 0.79162200 0.58637200 1 O O21 1 0.79162200 0.58637200 0.45176300 1 " 31629,mp-31629,False,0.0,-3.046769657777778,1998,"# generated using pymatgen data_Ta2CrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81810880 _cell_length_b 4.83008100 _cell_length_c 18.77802203 _cell_angle_alpha 90.00228258 _cell_angle_beta 91.40542299 _cell_angle_gamma 89.99635808 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2CrO6 _chemical_formula_sum 'Ta8 Cr4 O24' _cell_volume 436.86795757 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50177600 0.48764200 0.41599900 1 Ta Ta1 1 0.50181500 0.48764100 0.91600600 1 Ta Ta2 1 0.99829800 0.98763300 0.33400000 1 Ta Ta3 1 0.99822700 0.98761300 0.83400100 1 Ta Ta4 1 0.49825200 0.51239000 0.08399800 1 Ta Ta5 1 0.49819800 0.51242300 0.58399900 1 Ta Ta6 1 0.00173500 0.01251400 0.16599400 1 Ta Ta7 1 0.00173700 0.01246400 0.66600000 1 Cr Cr8 1 0.99979000 0.00011300 0.49992500 1 Cr Cr9 1 0.50003100 0.50006200 0.75004500 1 Cr Cr10 1 0.00007600 0.99993800 0.00000500 1 Cr Cr11 1 0.50007700 0.50020300 0.24998500 1 O O12 1 0.71046500 0.72716200 0.15579100 1 O O13 1 0.71036300 0.72721800 0.65582900 1 O O14 1 0.21038100 0.77278600 0.40583900 1 O O15 1 0.21044500 0.77269000 0.90577700 1 O O16 1 0.28962900 0.27262800 0.34423500 1 O O17 1 0.28969100 0.27270200 0.84417100 1 O O18 1 0.78946000 0.22710200 0.09422000 1 O O19 1 0.78945100 0.22711600 0.59419200 1 O O20 1 0.31356500 0.31388700 0.50034900 1 O O21 1 0.31363900 0.31394100 0.00031600 1 O O22 1 0.18635500 0.81398100 0.24967900 1 O O23 1 0.18642300 0.81390500 0.74964900 1 O O24 1 0.81366000 0.18606200 0.25035700 1 O O25 1 0.81352500 0.18610300 0.75035100 1 O O26 1 0.68638300 0.68607900 0.99964500 1 O O27 1 0.68649000 0.68611500 0.49966100 1 O O28 1 0.20264600 0.81107700 0.08826700 1 O O29 1 0.20263100 0.81105100 0.58820400 1 O O30 1 0.79703100 0.18894400 0.41177400 1 O O31 1 0.79733600 0.18897400 0.91175100 1 O O32 1 0.29738700 0.31110400 0.16174000 1 O O33 1 0.29739100 0.31109100 0.66179400 1 O O34 1 0.70283800 0.68883900 0.33825100 1 O O35 1 0.70280200 0.68880700 0.83820300 1 " 24211,mp-24211,False,0.08366782690476171,-1.065325838571428,1998,"# generated using pymatgen data_CoH8(IO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06091400 _cell_length_b 8.63929000 _cell_length_c 8.77174115 _cell_angle_alpha 79.54844339 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH8(IO5)2 _chemical_formula_sum 'Co2 H16 I4 O20' _cell_volume 451.68534432 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.50000000 0.50000000 1 Co Co1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.70498000 0.01023100 0.20316400 1 H H3 1 0.92776600 0.22466300 0.22791100 1 H H4 1 0.79502000 0.51023100 0.20316400 1 H H5 1 0.57223400 0.72466300 0.22791100 1 H H6 1 0.51590800 0.26934700 0.34529500 1 H H7 1 0.98409200 0.76934700 0.34529500 1 H H8 1 0.61307400 0.19882400 0.51345800 1 H H9 1 0.11307400 0.30117600 0.48654200 1 H H10 1 0.88692600 0.69882400 0.51345800 1 H H11 1 0.38692600 0.80117600 0.48654200 1 H H12 1 0.01590800 0.23065300 0.65470500 1 H H13 1 0.48409200 0.73065300 0.65470500 1 H H14 1 0.42776600 0.27533700 0.77208900 1 H H15 1 0.20498000 0.48976900 0.79683600 1 H H16 1 0.07223400 0.77533700 0.77208900 1 H H17 1 0.29502000 0.98976900 0.79683600 1 I I18 1 0.28607400 0.05019500 0.17944400 1 I I19 1 0.21392600 0.55019500 0.17944400 1 I I20 1 0.78607400 0.44980500 0.82055600 1 I I21 1 0.71392600 0.94980500 0.82055600 1 O O22 1 0.38672800 0.25101600 0.16852900 1 O O23 1 0.91460300 0.45595900 0.15369500 1 O O24 1 0.95430800 0.10969700 0.25389300 1 O O25 1 0.11327200 0.75101600 0.16852900 1 O O26 1 0.58539700 0.95595900 0.15369500 1 O O27 1 0.54569200 0.60969700 0.25389300 1 O O28 1 0.19526600 0.47531200 0.38935900 1 O O29 1 0.59761300 0.29706200 0.43509200 1 O O30 1 0.30473400 0.97531200 0.38935900 1 O O31 1 0.90238700 0.79706200 0.43509200 1 O O32 1 0.09761300 0.20293800 0.56490800 1 O O33 1 0.69526600 0.02468800 0.61064100 1 O O34 1 0.40238700 0.70293800 0.56490800 1 O O35 1 0.80473400 0.52468800 0.61064100 1 O O36 1 0.45430800 0.39030300 0.74610700 1 O O37 1 0.41460300 0.04404100 0.84630500 1 O O38 1 0.88672800 0.24898400 0.83147100 1 O O39 1 0.04569200 0.89030300 0.74610700 1 O O40 1 0.08539700 0.54404100 0.84630500 1 O O41 1 0.61327200 0.74898400 0.83147100 1 " 567575,mp-567575,False,0.0377056329166674,-0.2608251679118767,1998,"# generated using pymatgen data_Cs2Na(C2N3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24003232 _cell_length_b 7.24003232 _cell_length_c 14.84982800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000288 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Na(C2N3)3 _chemical_formula_sum 'Cs4 Na2 C12 N18' _cell_volume 674.11354225 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.33333300 0.66666700 0.06954600 1 Cs Cs1 1 0.66666700 0.33333300 0.93045400 1 Cs Cs2 1 0.33333300 0.66666700 0.43045400 1 Cs Cs3 1 0.66666700 0.33333300 0.56954600 1 Na Na4 1 0.00000000 0.00000000 0.00000000 1 Na Na5 1 0.00000000 0.00000000 0.50000000 1 C C6 1 0.85772200 0.19770600 0.32756800 1 C C7 1 0.85772200 0.19770600 0.17243200 1 C C8 1 0.66001600 0.85772200 0.82756800 1 C C9 1 0.33998400 0.14227800 0.32756800 1 C C10 1 0.14227800 0.80229400 0.67243200 1 C C11 1 0.14227800 0.80229400 0.82756800 1 C C12 1 0.66001600 0.85772200 0.67243200 1 C C13 1 0.80229400 0.66001600 0.32756800 1 C C14 1 0.80229400 0.66001600 0.17243200 1 C C15 1 0.19770600 0.33998400 0.67243200 1 C C16 1 0.33998400 0.14227800 0.17243200 1 C C17 1 0.19770600 0.33998400 0.82756800 1 N N18 1 0.86574500 0.67260900 0.40208800 1 N N19 1 0.32739100 0.19313600 0.40208800 1 N N20 1 0.71281400 0.64401500 0.25000000 1 N N21 1 0.80686400 0.13425500 0.40208800 1 N N22 1 0.67260900 0.80686400 0.59791200 1 N N23 1 0.67260900 0.80686400 0.90208800 1 N N24 1 0.28718600 0.35598500 0.75000000 1 N N25 1 0.13425500 0.32739100 0.90208800 1 N N26 1 0.19313600 0.86574500 0.90208800 1 N N27 1 0.19313600 0.86574500 0.59791200 1 N N28 1 0.06879900 0.71281400 0.75000000 1 N N29 1 0.13425500 0.32739100 0.59791200 1 N N30 1 0.64401500 0.93120100 0.75000000 1 N N31 1 0.80686400 0.13425500 0.09791200 1 N N32 1 0.35598500 0.06879900 0.25000000 1 N N33 1 0.32739100 0.19313600 0.09791200 1 N N34 1 0.93120100 0.28718600 0.25000000 1 N N35 1 0.86574500 0.67260900 0.09791200 1 " 639228,mp-639228,False,0.0,-0.5885983156293093,1998,"# generated using pymatgen data_Tb2Mn3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.57367400 _cell_length_b 10.57367400 _cell_length_c 5.44490500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Mn3Si5 _chemical_formula_sum 'Tb8 Mn12 Si20' _cell_volume 608.75443697 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.07508800 0.23640100 0.00000000 1 Tb Tb1 1 0.57508800 0.26359900 0.50000000 1 Tb Tb2 1 0.73640100 0.57508800 0.50000000 1 Tb Tb3 1 0.92491200 0.76359900 0.00000000 1 Tb Tb4 1 0.42491200 0.73640100 0.50000000 1 Tb Tb5 1 0.23640100 0.92491200 0.00000000 1 Tb Tb6 1 0.76359900 0.07508800 0.00000000 1 Tb Tb7 1 0.26359900 0.42491200 0.50000000 1 Mn Mn8 1 0.87858700 0.14594500 0.50000000 1 Mn Mn9 1 0.62141300 0.64594500 0.00000000 1 Mn Mn10 1 0.37858700 0.35405500 0.00000000 1 Mn Mn11 1 0.14594500 0.12141300 0.50000000 1 Mn Mn12 1 0.64594500 0.37858700 0.00000000 1 Mn Mn13 1 0.50000000 0.00000000 0.75000000 1 Mn Mn14 1 0.35405500 0.62141300 0.00000000 1 Mn Mn15 1 0.85405500 0.87858700 0.50000000 1 Mn Mn16 1 0.12141300 0.85405500 0.50000000 1 Mn Mn17 1 0.50000000 0.00000000 0.25000000 1 Mn Mn18 1 0.00000000 0.50000000 0.25000000 1 Mn Mn19 1 0.00000000 0.50000000 0.75000000 1 Si Si20 1 0.00000000 0.00000000 0.73793200 1 Si Si21 1 0.67462500 0.82537500 0.25000000 1 Si Si22 1 0.47672900 0.81546100 0.00000000 1 Si Si23 1 0.81546100 0.52327100 0.00000000 1 Si Si24 1 0.31546100 0.97672900 0.50000000 1 Si Si25 1 0.97672900 0.68453900 0.50000000 1 Si Si26 1 0.18453900 0.47672900 0.00000000 1 Si Si27 1 0.67462500 0.82537500 0.75000000 1 Si Si28 1 0.17462500 0.67462500 0.25000000 1 Si Si29 1 0.02327100 0.31546100 0.50000000 1 Si Si30 1 0.50000000 0.50000000 0.76206800 1 Si Si31 1 0.17462500 0.67462500 0.75000000 1 Si Si32 1 0.32537500 0.17462500 0.75000000 1 Si Si33 1 0.32537500 0.17462500 0.25000000 1 Si Si34 1 0.50000000 0.50000000 0.23793200 1 Si Si35 1 0.52327100 0.18453900 0.00000000 1 Si Si36 1 0.82537500 0.32537500 0.75000000 1 Si Si37 1 0.00000000 0.00000000 0.26206800 1 Si Si38 1 0.68453900 0.02327100 0.50000000 1 Si Si39 1 0.82537500 0.32537500 0.25000000 1 " 542748,mp-542748,False,0.0,-0.694622635,1998,"# generated using pymatgen data_Ho3Ge5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.05498328 _cell_length_b 9.11465601 _cell_length_c 7.46483746 _cell_angle_alpha 82.99819412 _cell_angle_beta 54.91848447 _cell_angle_gamma 42.08332141 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3Ge5 _chemical_formula_sum 'Ho6 Ge10' _cell_volume 343.03613353 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.99903100 0.00096900 0.99903100 1 Ho Ho1 1 0.24903100 0.25096900 0.24903100 1 Ho Ho2 1 0.58547800 0.57741700 0.89714400 1 Ho Ho3 1 0.89714400 0.93996100 0.58547800 1 Ho Ho4 1 0.31003900 0.35285600 0.67258300 1 Ho Ho5 1 0.67258300 0.66452200 0.31003900 1 Ge Ge6 1 0.54651100 0.45348900 0.54651100 1 Ge Ge7 1 0.79651100 0.70348900 0.79651100 1 Ge Ge8 1 0.21891700 0.91246100 0.47045300 1 Ge Ge9 1 0.47045300 0.39816900 0.21891700 1 Ge Ge10 1 0.85183100 0.77954700 0.33753900 1 Ge Ge11 1 0.33753900 0.03108300 0.85183100 1 Ge Ge12 1 0.99409700 0.17937500 0.32857300 1 Ge Ge13 1 0.32857300 0.49795500 0.99409700 1 Ge Ge14 1 0.75204500 0.92142700 0.07062500 1 Ge Ge15 1 0.07062500 0.25590300 0.75204500 1 " 5042,mp-5042,False,0.0,-0.7098813450000007,1998,"# generated using pymatgen data_YTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06623300 _cell_length_b 4.06623300 _cell_length_c 7.69097700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiGe _chemical_formula_sum 'Y2 Ti2 Ge2' _cell_volume 127.16454269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.50000000 0.34368400 1 Y Y1 1 0.50000000 0.00000000 0.65631600 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.24244900 1 Ge Ge5 1 0.00000000 0.50000000 0.75755100 1 " 1199363,mp-1199363,False,0.0,-2.9449569659375,1998,"# generated using pymatgen data_Ba3AlO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.64628900 _cell_length_b 8.28274600 _cell_length_c 7.35627600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3AlO4 _chemical_formula_sum 'Ba12 Al4 O16' _cell_volume 648.68015194 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33597100 0.52624800 0.89776200 1 Ba Ba1 1 0.83597100 0.97375200 0.60223800 1 Ba Ba2 1 0.66402900 0.02624800 0.10223800 1 Ba Ba3 1 0.16402900 0.47375200 0.39776200 1 Ba Ba4 1 0.66402900 0.47375200 0.10223800 1 Ba Ba5 1 0.16402900 0.02624800 0.39776200 1 Ba Ba6 1 0.33597100 0.97375200 0.89776200 1 Ba Ba7 1 0.83597100 0.52624800 0.60223800 1 Ba Ba8 1 0.46293400 0.75000000 0.40436500 1 Ba Ba9 1 0.96293400 0.75000000 0.09563500 1 Ba Ba10 1 0.53706600 0.25000000 0.59563500 1 Ba Ba11 1 0.03706600 0.25000000 0.90436500 1 Al Al12 1 0.10386600 0.75000000 0.68894700 1 Al Al13 1 0.60386600 0.75000000 0.81105300 1 Al Al14 1 0.89613400 0.25000000 0.31105300 1 Al Al15 1 0.39613400 0.25000000 0.18894700 1 O O16 1 0.07208400 0.56620300 0.80450100 1 O O17 1 0.57208300 0.93379700 0.69549900 1 O O18 1 0.92791700 0.06620300 0.19549900 1 O O19 1 0.42791600 0.43379700 0.30450100 1 O O20 1 0.92791700 0.43379700 0.19549900 1 O O21 1 0.42791600 0.06620300 0.30450100 1 O O22 1 0.07208400 0.93379700 0.80450100 1 O O23 1 0.57208300 0.56620300 0.69549900 1 O O24 1 0.01230900 0.75000000 0.48297400 1 O O25 1 0.51230900 0.75000000 0.01702600 1 O O26 1 0.98769100 0.25000000 0.51702600 1 O O27 1 0.48769100 0.25000000 0.98297400 1 O O28 1 0.26711200 0.75000000 0.62778100 1 O O29 1 0.76711200 0.75000000 0.87221900 1 O O30 1 0.73288800 0.25000000 0.37221900 1 O O31 1 0.23288800 0.25000000 0.12778100 1 " 17909,mp-17909,False,0.01180147333333359,-3.2553777200000003,1998,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.35252561 _cell_length_b 9.35252561 _cell_length_c 9.35252498 _cell_angle_alpha 94.23052908 _cell_angle_beta 94.23052908 _cell_angle_gamma 94.23052712 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si12 O24' _cell_volume 811.02642483 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.10443100 0.33288100 0.87550700 1 Si Si1 1 0.87550700 0.10443100 0.33288100 1 Si Si2 1 0.33288100 0.87550700 0.10443100 1 Si Si3 1 0.89556900 0.12449300 0.66711900 1 Si Si4 1 0.66711900 0.89556900 0.12449300 1 Si Si5 1 0.12449300 0.66711900 0.89556900 1 Si Si6 1 0.89556900 0.66711900 0.12449300 1 Si Si7 1 0.12449300 0.89556900 0.66711900 1 Si Si8 1 0.66711900 0.12449300 0.89556900 1 Si Si9 1 0.10443100 0.87550700 0.33288100 1 Si Si10 1 0.33288100 0.10443100 0.87550700 1 Si Si11 1 0.87550700 0.33288100 0.10443100 1 O O12 1 0.00000000 0.26305900 0.73694100 1 O O13 1 0.73694100 0.00000000 0.26305900 1 O O14 1 0.26305900 0.73694100 0.00000000 1 O O15 1 0.00000000 0.73694100 0.26305900 1 O O16 1 0.26305900 0.00000000 0.73694100 1 O O17 1 0.73694100 0.26305900 0.00000000 1 O O18 1 0.97762400 0.68090100 0.97762400 1 O O19 1 0.97762400 0.97762400 0.68090100 1 O O20 1 0.68090100 0.97762400 0.97762400 1 O O21 1 0.02237600 0.02237600 0.31909900 1 O O22 1 0.31909900 0.02237600 0.02237600 1 O O23 1 0.02237600 0.31909900 0.02237600 1 O O24 1 0.89031000 0.25086100 0.25086100 1 O O25 1 0.25086100 0.25086100 0.89031000 1 O O26 1 0.25086100 0.89031000 0.25086100 1 O O27 1 0.74913900 0.10969000 0.74913900 1 O O28 1 0.10969000 0.74913900 0.74913900 1 O O29 1 0.74913900 0.74913900 0.10969000 1 O O30 1 0.85215700 0.50000000 0.14784300 1 O O31 1 0.50000000 0.14784300 0.85215700 1 O O32 1 0.14784300 0.85215700 0.50000000 1 O O33 1 0.14784300 0.50000000 0.85215700 1 O O34 1 0.50000000 0.85215700 0.14784300 1 O O35 1 0.85215700 0.14784300 0.50000000 1 " 580589,mp-580589,False,0.0,-2.504479920241379,1998,"# generated using pymatgen data_Cs2NaErCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68833385 _cell_length_b 7.68833385 _cell_length_c 7.68833385 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaErCl6 _chemical_formula_sum 'Cs2 Na1 Er1 Cl6' _cell_volume 321.35251418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Er Er3 1 0.00000000 0.00000000 0.00000000 1 Cl Cl4 1 0.75892300 0.24107700 0.24107700 1 Cl Cl5 1 0.24107700 0.24107700 0.75892300 1 Cl Cl6 1 0.24107700 0.75892300 0.75892300 1 Cl Cl7 1 0.24107700 0.75892300 0.24107700 1 Cl Cl8 1 0.75892300 0.24107700 0.75892300 1 Cl Cl9 1 0.75892300 0.75892300 0.24107700 1 " 568655,mp-568655,False,0.0,-0.3971813670000003,1998,"# generated using pymatgen data_In7Pd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33184681 _cell_length_b 8.33184681 _cell_length_c 8.33184681 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural In7Pd3 _chemical_formula_sum 'In14 Pd6' _cell_volume 445.24796044 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.25000000 0.75000000 0.50000000 1 In In1 1 0.00000000 0.00000000 0.32514000 1 In In2 1 0.00000000 0.00000000 0.67486000 1 In In3 1 0.50000000 0.75000000 0.25000000 1 In In4 1 0.25000000 0.50000000 0.75000000 1 In In5 1 0.67486000 0.00000000 0.00000000 1 In In6 1 0.00000000 0.32514000 0.00000000 1 In In7 1 0.32514000 0.32514000 0.32514000 1 In In8 1 0.75000000 0.50000000 0.25000000 1 In In9 1 0.32514000 0.00000000 0.00000000 1 In In10 1 0.00000000 0.67486000 0.00000000 1 In In11 1 0.50000000 0.25000000 0.75000000 1 In In12 1 0.67486000 0.67486000 0.67486000 1 In In13 1 0.75000000 0.25000000 0.50000000 1 Pd Pd14 1 0.65255400 0.65255400 0.00000000 1 Pd Pd15 1 0.65255400 0.00000000 0.65255400 1 Pd Pd16 1 0.34744600 0.34744600 0.00000000 1 Pd Pd17 1 0.00000000 0.65255400 0.65255400 1 Pd Pd18 1 0.00000000 0.34744600 0.34744600 1 Pd Pd19 1 0.34744600 0.00000000 0.34744600 1 " 558415,mp-558415,False,0.0,-1.0200631305801282,1998,"# generated using pymatgen data_K3CuP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76311500 _cell_length_b 13.41186000 _cell_length_c 15.36449894 _cell_angle_alpha 81.41621572 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3CuP2S7 _chemical_formula_sum 'K12 Cu4 P8 S28' _cell_volume 1378.04073541 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.22067200 0.90352000 0.47252300 1 K K1 1 0.77932800 0.09648000 0.52747700 1 K K2 1 0.76045400 0.81669800 0.30090800 1 K K3 1 0.26045400 0.68330200 0.69909200 1 K K4 1 0.34887500 0.84281200 0.07181100 1 K K5 1 0.27932800 0.40352000 0.47252300 1 K K6 1 0.84887500 0.65718800 0.92818900 1 K K7 1 0.65112500 0.15718800 0.92818900 1 K K8 1 0.23954600 0.18330200 0.69909200 1 K K9 1 0.72067200 0.59648000 0.52747700 1 K K10 1 0.15112500 0.34281200 0.07181100 1 K K11 1 0.73954600 0.31669800 0.30090800 1 Cu Cu12 1 0.48019300 0.43377100 0.80360900 1 Cu Cu13 1 0.98019300 0.06622900 0.19639100 1 Cu Cu14 1 0.51980700 0.56622900 0.19639100 1 Cu Cu15 1 0.01980700 0.93377100 0.80360900 1 P P16 1 0.74006200 0.33160400 0.64645300 1 P P17 1 0.99955300 0.38604500 0.83738900 1 P P18 1 0.50044700 0.88604500 0.83738900 1 P P19 1 0.49955300 0.11395500 0.16261100 1 P P20 1 0.24006200 0.16839600 0.35354700 1 P P21 1 0.75993800 0.83160400 0.64645300 1 P P22 1 0.25993800 0.66839600 0.35354700 1 P P23 1 0.00044700 0.61395500 0.16261100 1 S S24 1 0.51780500 0.91317800 0.69386100 1 S S25 1 0.19383500 0.64717300 0.48417100 1 S S26 1 0.48219500 0.08682200 0.30613900 1 S S27 1 0.73587000 0.41698900 0.89439500 1 S S28 1 0.23587000 0.08301100 0.10560500 1 S S29 1 0.73640000 0.18763000 0.70540600 1 S S30 1 0.98044400 0.09336700 0.33530200 1 S S31 1 0.80616500 0.35282700 0.51582900 1 S S32 1 0.30616500 0.14717300 0.48417100 1 S S33 1 0.51955600 0.59336700 0.33530200 1 S S34 1 0.26360000 0.81237000 0.29459400 1 S S35 1 0.60055600 0.25265500 0.11749300 1 S S36 1 0.79780500 0.50553600 0.14139700 1 S S37 1 0.70219500 0.00553600 0.14139700 1 S S38 1 0.89944400 0.75265500 0.11749300 1 S S39 1 0.26413000 0.58301100 0.10560500 1 S S40 1 0.23640000 0.31237000 0.29459400 1 S S41 1 0.39944400 0.74734500 0.88250700 1 S S42 1 0.10055600 0.24734500 0.88250700 1 S S43 1 0.01780500 0.58682200 0.30613900 1 S S44 1 0.76360000 0.68763000 0.70540600 1 S S45 1 0.48044400 0.40663300 0.66469800 1 S S46 1 0.76413000 0.91698900 0.89439500 1 S S47 1 0.98219500 0.41317800 0.69386100 1 S S48 1 0.01955600 0.90663300 0.66469800 1 S S49 1 0.20219500 0.49446400 0.85860300 1 S S50 1 0.69383500 0.85282700 0.51582900 1 S S51 1 0.29780500 0.99446400 0.85860300 1 " 1191064,mp-1191064,False,0.2935246943750007,-0.6875299840909086,1998,"# generated using pymatgen data_Fe2NO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.74482500 _cell_length_b 2.95594300 _cell_length_c 9.62590470 _cell_angle_alpha 89.97816715 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2NO8 _chemical_formula_sum 'Fe4 N2 O16' _cell_volume 277.27558209 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.90638000 0.05728100 0.49895300 1 Fe Fe1 1 0.09362000 0.05728100 0.99895300 1 Fe Fe2 1 0.84751000 0.55684500 0.77068500 1 Fe Fe3 1 0.15249000 0.55684500 0.27068500 1 N N4 1 0.60870400 0.11101200 0.16689000 1 N N5 1 0.39129600 0.11101200 0.66689000 1 O O6 1 0.05961500 0.05638200 0.36389300 1 O O7 1 0.94038500 0.05638200 0.86389300 1 O O8 1 0.77453200 0.05782300 0.65997100 1 O O9 1 0.22546800 0.05782300 0.15997100 1 O O10 1 0.98210600 0.55768400 0.61003100 1 O O11 1 0.01789400 0.55768400 0.11003100 1 O O12 1 0.82501800 0.55886500 0.41217200 1 O O13 1 0.17498200 0.55886500 0.91217200 1 O O14 1 0.57488200 0.27293200 0.28204700 1 O O15 1 0.42511800 0.27293200 0.78204700 1 O O16 1 0.73223000 0.04525100 0.13987500 1 O O17 1 0.26777000 0.04525100 0.63987500 1 O O18 1 0.51800400 0.01606500 0.08005100 1 O O19 1 0.48199600 0.01606500 0.58005100 1 O O20 1 0.70193200 0.55686000 0.87243200 1 O O21 1 0.29806800 0.55686000 0.37243200 1 " 580541,mp-580541,False,0.0,-2.4890063537413787,1998,"# generated using pymatgen data_Cs2NaSmCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79214278 _cell_length_b 7.79214278 _cell_length_c 7.79214278 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaSmCl6 _chemical_formula_sum 'Cs2 Na1 Sm1 Cl6' _cell_volume 334.54589675 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Sm Sm3 1 0.00000000 0.00000000 0.00000000 1 Cl Cl4 1 0.75474100 0.24525900 0.24525900 1 Cl Cl5 1 0.24525900 0.24525900 0.75474100 1 Cl Cl6 1 0.24525900 0.75474100 0.75474100 1 Cl Cl7 1 0.24525900 0.75474100 0.24525900 1 Cl Cl8 1 0.75474100 0.24525900 0.75474100 1 Cl Cl9 1 0.75474100 0.75474100 0.24525900 1 " 1194420,mp-1194420,False,0.6022988752163476,0.2680638480769237,1998,"# generated using pymatgen data_ZnC2(Br2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01934300 _cell_length_b 7.94023457 _cell_length_c 12.67589966 _cell_angle_alpha 74.19860219 _cell_angle_beta 86.37910446 _cell_angle_gamma 85.93600824 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnC2(Br2N3)2 _chemical_formula_sum 'Zn2 C4 Br8 N12' _cell_volume 677.37912999 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.01687900 0.62476500 0.73834000 1 Zn Zn1 1 0.98312100 0.37523500 0.26166000 1 C C2 1 0.65423800 0.33621700 0.61693000 1 C C3 1 0.34576200 0.66378300 0.38307000 1 C C4 1 0.75555500 0.27406300 0.96203300 1 C C5 1 0.24444500 0.72593700 0.03796700 1 Br Br6 1 0.70792200 0.62624400 0.87470700 1 Br Br7 1 0.29207800 0.37375600 0.12529300 1 Br Br8 1 0.76983500 0.66602800 0.55895700 1 Br Br9 1 0.23016500 0.33397200 0.44104300 1 Br Br10 1 0.10610900 0.33076200 0.76816300 1 Br Br11 1 0.89389100 0.66923800 0.23183700 1 Br Br12 1 0.11654700 0.90459100 0.69844800 1 Br Br13 1 0.88345300 0.09540900 0.30155200 1 N N14 1 0.77785300 0.21396300 0.58082800 1 N N15 1 0.22214700 0.78603700 0.41917200 1 N N16 1 0.59198300 0.48209700 0.62967800 1 N N17 1 0.40801700 0.51790300 0.37032200 1 N N18 1 0.62496400 0.15734500 0.63754600 1 N N19 1 0.37503600 0.84265500 0.36245400 1 N N20 1 0.74992500 0.16641400 0.89090900 1 N N21 1 0.25007500 0.83358600 0.10909100 1 N N22 1 0.74942500 0.41024200 0.99462800 1 N N23 1 0.25057500 0.58975800 0.00537200 1 N N24 1 0.77602200 0.09060400 0.99361500 1 N N25 1 0.22397800 0.90939600 0.00638500 1 " 1103520,mp-1103520,False,0.0,-1.3920425592061783,1998,"# generated using pymatgen data_Cs2SiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90419165 _cell_length_b 7.90419165 _cell_length_c 10.16420076 _cell_angle_alpha 58.49954015 _cell_angle_beta 58.49954015 _cell_angle_gamma 54.89609876 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2SiS3 _chemical_formula_sum 'Cs4 Si2 S6' _cell_volume 419.92042886 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.91995100 0.91995100 0.86005100 1 Cs Cs1 1 0.08004900 0.08004900 0.13994900 1 Cs Cs2 1 0.69787900 0.69787900 0.68640000 1 Cs Cs3 1 0.30212100 0.30212100 0.31360000 1 Si Si4 1 0.61148600 0.61148600 0.32765500 1 Si Si5 1 0.38851400 0.38851400 0.67234500 1 S S6 1 0.72292100 0.27707900 0.50000000 1 S S7 1 0.27707900 0.72292100 0.50000000 1 S S8 1 0.60896100 0.60896100 0.12429100 1 S S9 1 0.39103900 0.39103900 0.87570900 1 S S10 1 0.77853800 0.77853800 0.28078200 1 S S11 1 0.22146200 0.22146200 0.71921800 1 " 542881,mp-542881,False,0.0,-0.44717445863636324,1998,"# generated using pymatgen data_Ce3(CuSn)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57456915 _cell_length_b 8.57456915 _cell_length_c 8.57456915 _cell_angle_alpha 148.70425791 _cell_angle_beta 132.03150089 _cell_angle_gamma 58.39659529 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3(CuSn)4 _chemical_formula_sum 'Ce3 Cu4 Sn4' _cell_volume 241.34871009 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.13301900 0.13301900 0.00000000 1 Ce Ce1 1 0.86698100 0.86698100 0.00000000 1 Ce Ce2 1 0.50000000 0.00000000 0.50000000 1 Cu Cu3 1 0.51566500 0.33232500 0.18334000 1 Cu Cu4 1 0.48433500 0.66767500 0.81666000 1 Cu Cu5 1 0.85101600 0.66767500 0.18334000 1 Cu Cu6 1 0.14898400 0.33232500 0.81666000 1 Sn Sn7 1 0.71648800 0.21648800 0.50000000 1 Sn Sn8 1 0.28351200 0.78351200 0.50000000 1 Sn Sn9 1 0.20236600 0.50000000 0.70236600 1 Sn Sn10 1 0.79763400 0.50000000 0.29763400 1 " 24132,mp-24132,False,0.3794881887006598,-0.7017125241578943,1998,"# generated using pymatgen data_KH18RuN6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.12632716 _cell_length_b 10.12632716 _cell_length_c 10.12632735 _cell_angle_alpha 41.42625378 _cell_angle_beta 41.42625378 _cell_angle_gamma 41.42625303 _symmetry_Int_Tables_number 1 _chemical_formula_structural KH18RuN6(ClO2)4 _chemical_formula_sum 'K1 H18 Ru1 N6 Cl4 O8' _cell_volume 410.73903997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.36291600 0.80153900 0.03004200 1 H H2 1 0.96995800 0.19846100 0.63708400 1 H H3 1 0.63708400 0.96995800 0.19846100 1 H H4 1 0.19846100 0.63708400 0.96995800 1 H H5 1 0.03004200 0.36291600 0.80153900 1 H H6 1 0.80153900 0.03004200 0.36291600 1 H H7 1 0.36291600 0.03004200 0.80153900 1 H H8 1 0.56179400 0.18840700 0.18840700 1 H H9 1 0.18840700 0.18840700 0.56179400 1 H H10 1 0.18840700 0.56179400 0.18840700 1 H H11 1 0.81159300 0.43820600 0.81159300 1 H H12 1 0.03004200 0.80153900 0.36291600 1 H H13 1 0.81159300 0.81159300 0.43820600 1 H H14 1 0.63708400 0.19846100 0.96995800 1 H H15 1 0.19846100 0.96995800 0.63708400 1 H H16 1 0.96995800 0.63708400 0.19846100 1 H H17 1 0.80153900 0.36291600 0.03004200 1 H H18 1 0.43820600 0.81159300 0.81159300 1 Ru Ru19 1 0.00000000 0.00000000 0.00000000 1 N N20 1 0.90074600 0.90074600 0.32655500 1 N N21 1 0.67344500 0.09925400 0.09925400 1 N N22 1 0.32655500 0.90074600 0.90074600 1 N N23 1 0.90074600 0.32655500 0.90074600 1 N N24 1 0.09925400 0.67344500 0.09925400 1 N N25 1 0.09925400 0.09925400 0.67344500 1 Cl Cl26 1 0.81476600 0.81476600 0.81476600 1 Cl Cl27 1 0.18523400 0.18523400 0.18523400 1 Cl Cl28 1 0.62318200 0.62318200 0.62318200 1 Cl Cl29 1 0.37681800 0.37681800 0.37681800 1 O O30 1 0.68556600 0.68556600 0.01898800 1 O O31 1 0.01898800 0.68556600 0.68556600 1 O O32 1 0.68556600 0.01898800 0.68556600 1 O O33 1 0.31443400 0.98101200 0.31443400 1 O O34 1 0.86723700 0.86723700 0.86723700 1 O O35 1 0.98101200 0.31443400 0.31443400 1 O O36 1 0.31443400 0.31443400 0.98101200 1 O O37 1 0.13276300 0.13276300 0.13276300 1 " 542896,mp-542896,False,0.11584458449998536,-1.5912518724999998,1998,"# generated using pymatgen data_Fe2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21533700 _cell_length_b 8.95247400 _cell_length_c 9.59551900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2O3 _chemical_formula_sum 'Fe16 O24' _cell_volume 448.01640273 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.68771100 0.34032700 0.87180800 1 Fe Fe1 1 0.31228900 0.65967300 0.37180800 1 Fe Fe2 1 0.18771100 0.15967300 0.87180800 1 Fe Fe3 1 0.81228900 0.84032700 0.37180800 1 Fe Fe4 1 0.67770600 0.65106900 0.06188200 1 Fe Fe5 1 0.17770600 0.84893100 0.06188200 1 Fe Fe6 1 0.82229400 0.15106900 0.56188200 1 Fe Fe7 1 0.32229400 0.34893100 0.56188200 1 Fe Fe8 1 0.69141000 0.65270700 0.64497200 1 Fe Fe9 1 0.80859000 0.15270700 0.14497200 1 Fe Fe10 1 0.30859000 0.34729300 0.14497200 1 Fe Fe11 1 0.19141000 0.84729300 0.64497200 1 Fe Fe12 1 0.17561800 0.53155400 0.85944700 1 Fe Fe13 1 0.67561800 0.96844600 0.85944700 1 Fe Fe14 1 0.82438200 0.46844600 0.35944700 1 Fe Fe15 1 0.32438200 0.03155400 0.35944700 1 O O16 1 0.83833500 0.15897900 0.76255800 1 O O17 1 0.33833500 0.34102100 0.76255800 1 O O18 1 0.16166500 0.84102100 0.26255800 1 O O19 1 0.66166500 0.65897900 0.26255800 1 O O20 1 0.65379400 0.33060400 0.23401800 1 O O21 1 0.34620600 0.66939600 0.73401800 1 O O22 1 0.15379400 0.16939600 0.23401800 1 O O23 1 0.84620600 0.83060400 0.73401800 1 O O24 1 0.15917000 0.50023900 0.26640300 1 O O25 1 0.34083000 0.00023900 0.76640300 1 O O26 1 0.65917000 0.99976100 0.26640300 1 O O27 1 0.84083000 0.49976100 0.76640300 1 O O28 1 0.98217800 0.67669100 0.49178800 1 O O29 1 0.01782200 0.32330900 0.99178800 1 O O30 1 0.48217800 0.82330900 0.49178800 1 O O31 1 0.51782200 0.17669100 0.99178800 1 O O32 1 0.47838200 0.16836600 0.49856800 1 O O33 1 0.02161800 0.66836600 0.99856800 1 O O34 1 0.97838200 0.33163400 0.49856800 1 O O35 1 0.52161800 0.83163400 0.99856800 1 O O36 1 0.02521400 0.98836600 0.49605500 1 O O37 1 0.97478600 0.01163400 0.99605500 1 O O38 1 0.52521400 0.51163400 0.49605500 1 O O39 1 0.47478600 0.48836600 0.99605500 1 " 24110,mp-24110,False,0.37374353802005267,-0.7115361969192376,1998,"# generated using pymatgen data_CsH18RuN6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.20190921 _cell_length_b 10.20190921 _cell_length_c 10.20190916 _cell_angle_alpha 42.86091096 _cell_angle_beta 42.86091096 _cell_angle_gamma 42.86090808 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsH18RuN6(ClO2)4 _chemical_formula_sum 'Cs1 H18 Ru1 N6 Cl4 O8' _cell_volume 445.18629679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.66612800 0.90731400 0.28044100 1 H H2 1 0.71955900 0.33387200 0.09268600 1 H H3 1 0.09268600 0.71955900 0.33387200 1 H H4 1 0.33387200 0.09268600 0.71955900 1 H H5 1 0.28044100 0.66612800 0.90731400 1 H H6 1 0.90731400 0.28044100 0.66612800 1 H H7 1 0.94278100 0.95489500 0.33506300 1 H H8 1 0.57280700 0.16529900 0.17866700 1 H H9 1 0.16529900 0.17866700 0.57280700 1 H H10 1 0.17866700 0.57280700 0.16529900 1 H H11 1 0.42719300 0.83470100 0.82133300 1 H H12 1 0.95489500 0.33506300 0.94278100 1 H H13 1 0.82133300 0.42719300 0.83470100 1 H H14 1 0.66493700 0.05721900 0.04510500 1 H H15 1 0.05721900 0.04510500 0.66493700 1 H H16 1 0.04510500 0.66493700 0.05721900 1 H H17 1 0.33506300 0.94278100 0.95489500 1 H H18 1 0.83470100 0.82133300 0.42719300 1 Ru Ru19 1 0.00000000 0.00000000 0.00000000 1 N N20 1 0.86150300 0.30814400 0.96185200 1 N N21 1 0.69185600 0.03814800 0.13849700 1 N N22 1 0.96185200 0.86150300 0.30814400 1 N N23 1 0.30814400 0.96185200 0.86150300 1 N N24 1 0.13849700 0.69185600 0.03814800 1 N N25 1 0.03814800 0.13849700 0.69185600 1 Cl Cl26 1 0.81171200 0.81171200 0.81171200 1 Cl Cl27 1 0.18828800 0.18828800 0.18828800 1 Cl Cl28 1 0.63313400 0.63313400 0.63313400 1 Cl Cl29 1 0.36686600 0.36686600 0.36686600 1 O O30 1 0.72553800 0.00333500 0.65324400 1 O O31 1 0.65324400 0.72553800 0.00333500 1 O O32 1 0.00333500 0.65324400 0.72553800 1 O O33 1 0.27446200 0.99666500 0.34675600 1 O O34 1 0.86451900 0.86451900 0.86451900 1 O O35 1 0.99666500 0.34675600 0.27446200 1 O O36 1 0.34675600 0.27446200 0.99666500 1 O O37 1 0.13548100 0.13548100 0.13548100 1 " 541859,mp-541859,False,0.0,-0.34132373890625,1998,"# generated using pymatgen data_Tb12(OsC3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.75032564 _cell_length_b 10.75032564 _cell_length_c 5.11590600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999779 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb12(OsC3)5 _chemical_formula_sum 'Tb12 Os5 C15' _cell_volume 512.03121420 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.27241500 0.45588800 0.00000000 1 Tb Tb1 1 0.18347300 0.72758500 0.00000000 1 Tb Tb2 1 0.54411200 0.81652700 0.00000000 1 Tb Tb3 1 0.81652700 0.54411200 0.00000000 1 Tb Tb4 1 0.72758500 0.18347300 0.00000000 1 Tb Tb5 1 0.45588800 0.27241500 0.00000000 1 Tb Tb6 1 0.43431100 0.00000000 0.50000000 1 Tb Tb7 1 0.56568900 0.56568900 0.50000000 1 Tb Tb8 1 0.00000000 0.43431100 0.50000000 1 Tb Tb9 1 0.79400800 0.00000000 0.50000000 1 Tb Tb10 1 0.20599200 0.20599200 0.50000000 1 Tb Tb11 1 0.00000000 0.79400800 0.50000000 1 Os Os12 1 0.16106100 0.00000000 0.00000000 1 Os Os13 1 0.83893900 0.83893900 0.00000000 1 Os Os14 1 0.00000000 0.16106100 0.00000000 1 Os Os15 1 0.33333300 0.66666700 0.50000000 1 Os Os16 1 0.66666700 0.33333300 0.50000000 1 C C17 1 0.28281900 0.46836700 0.50000000 1 C C18 1 0.18554800 0.71718100 0.50000000 1 C C19 1 0.53163300 0.81445200 0.50000000 1 C C20 1 0.81445200 0.53163300 0.50000000 1 C C21 1 0.71718100 0.18554800 0.50000000 1 C C22 1 0.46836700 0.28281900 0.50000000 1 C C23 1 0.33568700 0.00000000 0.00000000 1 C C24 1 0.66431300 0.66431300 0.00000000 1 C C25 1 0.00000000 0.33568700 0.00000000 1 C C26 1 0.46005400 0.00000000 0.00000000 1 C C27 1 0.53994600 0.53994600 0.00000000 1 C C28 1 0.00000000 0.46005400 0.00000000 1 C C29 1 0.79277500 0.00000000 0.00000000 1 C C30 1 0.20722500 0.20722500 0.00000000 1 C C31 1 0.00000000 0.79277500 0.00000000 1 " 1194494,mp-1194494,False,0.034826255244445825,-1.0647269896666671,1998,"# generated using pymatgen data_MoH8(NO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20033397 _cell_length_b 7.20033397 _cell_length_c 7.84760284 _cell_angle_alpha 66.11480528 _cell_angle_beta 66.11480528 _cell_angle_gamma 55.17528744 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoH8(NO2)2 _chemical_formula_sum 'Mo2 H16 N4 O8' _cell_volume 297.09963636 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.83041700 0.83041700 0.72150700 1 Mo Mo1 1 0.16958300 0.16958300 0.27849300 1 H H2 1 0.56723400 0.56723400 0.79776600 1 H H3 1 0.43276600 0.43276600 0.20223400 1 H H4 1 0.42374800 0.42374800 0.84976300 1 H H5 1 0.57625200 0.57625200 0.15023700 1 H H6 1 0.59890500 0.34800400 0.34973400 1 H H7 1 0.65199600 0.40109500 0.65026600 1 H H8 1 0.40109500 0.65199600 0.65026600 1 H H9 1 0.34800400 0.59890500 0.34973400 1 H H10 1 0.86189400 0.86189400 0.09421700 1 H H11 1 0.13810600 0.13810600 0.90578300 1 H H12 1 0.33464700 0.08617600 0.69230900 1 H H13 1 0.91382400 0.66535300 0.30769100 1 H H14 1 0.66535300 0.91382400 0.30769100 1 H H15 1 0.08617600 0.33464700 0.69230900 1 H H16 1 0.07968800 0.07968800 0.75200300 1 H H17 1 0.92031200 0.92031200 0.24799700 1 N N18 1 0.50952900 0.50952900 0.73710400 1 N N19 1 0.49047100 0.49047100 0.26289600 1 N N20 1 0.84094000 0.84094000 0.24002200 1 N N21 1 0.15906000 0.15906000 0.75997800 1 O O22 1 0.92182300 0.92182300 0.84207800 1 O O23 1 0.07817700 0.07817700 0.15792200 1 O O24 1 0.36218500 0.92116700 0.42437400 1 O O25 1 0.07883300 0.63781500 0.57562600 1 O O26 1 0.63781500 0.07883300 0.57562600 1 O O27 1 0.92116700 0.36218500 0.42437400 1 O O28 1 0.67640000 0.67640000 0.89199800 1 O O29 1 0.32360000 0.32360000 0.10800200 1 " 1103705,mp-1103705,False,0.05016707479166538,-0.393420829166665,1998,"# generated using pymatgen data_FeSiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67163000 _cell_length_b 5.24639200 _cell_length_c 6.94890300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSiNi _chemical_formula_sum 'Fe4 Si4 Ni4' _cell_volume 133.85540000 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.25000000 0.03873300 0.30246300 1 Fe Fe1 1 0.25000000 0.53873300 0.19753700 1 Fe Fe2 1 0.75000000 0.96126700 0.69753700 1 Fe Fe3 1 0.75000000 0.46126700 0.80246300 1 Si Si4 1 0.25000000 0.22745000 0.61875300 1 Si Si5 1 0.25000000 0.72745000 0.88124700 1 Si Si6 1 0.75000000 0.77255000 0.38124700 1 Si Si7 1 0.75000000 0.27255000 0.11875300 1 Ni Ni8 1 0.25000000 0.15661500 0.94171600 1 Ni Ni9 1 0.25000000 0.65661500 0.55828400 1 Ni Ni10 1 0.75000000 0.84338500 0.05828400 1 Ni Ni11 1 0.75000000 0.34338500 0.44171600 1 " 567646,mp-567646,False,0.001498978639457249,-2.7922727555102043,1998,"# generated using pymatgen data_Ba9Sm6Cl34 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.47719073 _cell_length_b 13.47719073 _cell_length_c 13.47719073 _cell_angle_alpha 130.20792990 _cell_angle_beta 130.20792990 _cell_angle_gamma 73.07457289 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba9Sm6Cl34 _chemical_formula_sum 'Ba9 Sm6 Cl34' _cell_volume 1394.23550219 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.34048400 0.79376000 0.81930100 1 Ba Ba1 1 0.20624000 0.02554100 0.54672400 1 Ba Ba2 1 0.47881700 0.65951600 0.45327600 1 Ba Ba3 1 0.65951600 0.20624000 0.18069900 1 Ba Ba4 1 0.02554100 0.47881700 0.81930100 1 Ba Ba5 1 0.79376000 0.97445900 0.45327600 1 Ba Ba6 1 0.50000000 0.50000000 0.00000000 1 Ba Ba7 1 0.52118300 0.34048400 0.54672400 1 Ba Ba8 1 0.97445900 0.52118300 0.18069900 1 Sm Sm9 1 0.81447500 0.81447500 0.00000000 1 Sm Sm10 1 0.89433500 0.68151800 0.57585400 1 Sm Sm11 1 0.10566500 0.31848200 0.42414600 1 Sm Sm12 1 0.18552500 0.18552500 0.00000000 1 Sm Sm13 1 0.68151800 0.10566500 0.78718300 1 Sm Sm14 1 0.31848200 0.89433500 0.21281700 1 Cl Cl15 1 0.82951600 0.55039100 0.89765100 1 Cl Cl16 1 0.42440400 0.92440400 0.50000000 1 Cl Cl17 1 0.57559600 0.07559600 0.50000000 1 Cl Cl18 1 0.20560100 0.33139700 0.69671300 1 Cl Cl19 1 0.27697500 0.14079200 0.41776700 1 Cl Cl20 1 0.17048400 0.44960900 0.10234900 1 Cl Cl21 1 0.14079200 0.72302500 0.86381700 1 Cl Cl22 1 0.19086200 0.33031600 0.27966100 1 Cl Cl23 1 0.55039100 0.65274000 0.72087500 1 Cl Cl24 1 0.05065500 0.91120100 0.72033900 1 Cl Cl25 1 0.06813600 0.17048400 0.72087500 1 Cl Cl26 1 0.44960900 0.34726000 0.27912500 1 Cl Cl27 1 0.07559600 0.57559600 0.50000000 1 Cl Cl28 1 0.36531600 0.49111200 0.69671300 1 Cl Cl29 1 0.66968400 0.94934500 0.86054600 1 Cl Cl30 1 0.79439900 0.66860300 0.30328700 1 Cl Cl31 1 0.91120100 0.19086200 0.86054600 1 Cl Cl32 1 0.92440400 0.42440400 0.50000000 1 Cl Cl33 1 0.85920800 0.27697500 0.13618300 1 Cl Cl34 1 0.33031600 0.05065500 0.13945400 1 Cl Cl35 1 0.75000000 0.25000000 0.50000000 1 Cl Cl36 1 0.34726000 0.06813600 0.89765100 1 Cl Cl37 1 0.63468400 0.50888800 0.30328700 1 Cl Cl38 1 0.50888800 0.20560100 0.87420400 1 Cl Cl39 1 0.08879900 0.80913800 0.13945400 1 Cl Cl40 1 0.72302500 0.85920800 0.58223300 1 Cl Cl41 1 0.94934500 0.08879900 0.27966100 1 Cl Cl42 1 0.49111200 0.79439900 0.12579600 1 Cl Cl43 1 0.80913800 0.66968400 0.72033900 1 Cl Cl44 1 0.66860300 0.36531600 0.87420400 1 Cl Cl45 1 0.33139700 0.63468400 0.12579600 1 Cl Cl46 1 0.93186400 0.82951600 0.27912500 1 Cl Cl47 1 0.65274000 0.93186400 0.10234900 1 Cl Cl48 1 0.25000000 0.75000000 0.50000000 1 " 17833,mp-17833,False,0.0,-1.4398025520000002,1998,"# generated using pymatgen data_Ba3GeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61088500 _cell_length_b 7.76563200 _cell_length_c 10.89107700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3GeO _chemical_formula_sum 'Ba12 Ge4 O4' _cell_volume 643.69894090 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.57866700 0.51958900 0.25000000 1 Ba Ba1 1 0.07866700 0.98041100 0.75000000 1 Ba Ba2 1 0.92133300 0.01958900 0.25000000 1 Ba Ba3 1 0.42133300 0.48041100 0.75000000 1 Ba Ba4 1 0.29003200 0.21052300 0.45890100 1 Ba Ba5 1 0.79003200 0.28947700 0.54109900 1 Ba Ba6 1 0.20996800 0.71052300 0.04109900 1 Ba Ba7 1 0.70996800 0.78947700 0.95890100 1 Ba Ba8 1 0.70996800 0.78947700 0.54109900 1 Ba Ba9 1 0.20996800 0.71052300 0.45890100 1 Ba Ba10 1 0.79003200 0.28947700 0.95890100 1 Ba Ba11 1 0.29003200 0.21052300 0.04109900 1 Ge Ge12 1 0.98679900 0.53978100 0.75000000 1 Ge Ge13 1 0.48679900 0.96021900 0.25000000 1 Ge Ge14 1 0.51320100 0.03978100 0.75000000 1 Ge Ge15 1 0.01320100 0.46021900 0.25000000 1 O O16 1 0.00000000 0.00000000 0.50000000 1 O O17 1 0.50000000 0.50000000 0.50000000 1 O O18 1 0.50000000 0.50000000 0.00000000 1 O O19 1 0.00000000 0.00000000 0.00000000 1 " 1103814,mp-1103814,False,0.048842568058034,-0.5243496124999995,1998,"# generated using pymatgen data_K5(CN2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99635770 _cell_length_b 6.99635770 _cell_length_c 6.99635770 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5(CN2)3 _chemical_formula_sum 'K5 C3 N6' _cell_volume 263.62957221 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 0.00000000 0.00000000 0.50000000 1 K K2 1 0.00000000 0.50000000 0.00000000 1 K K3 1 0.50000000 0.00000000 0.00000000 1 K K4 1 0.50000000 0.50000000 0.50000000 1 C C5 1 0.50000000 0.00000000 0.50000000 1 C C6 1 0.00000000 0.50000000 0.50000000 1 C C7 1 0.50000000 0.50000000 0.00000000 1 N N8 1 0.34636900 0.00000000 0.34636900 1 N N9 1 0.00000000 0.34636900 0.34636900 1 N N10 1 0.65363100 0.65363100 0.00000000 1 N N11 1 0.65363100 0.00000000 0.65363100 1 N N12 1 0.34636900 0.34636900 0.00000000 1 N N13 1 0.00000000 0.65363100 0.65363100 1 " 24547,mp-24547,False,0.0,-1.2294780522836537,1998,"# generated using pymatgen data_ZnH2(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.78213200 _cell_length_b 5.16589700 _cell_length_c 8.54135110 _cell_angle_alpha 60.75750032 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnH2(SeO4)2 _chemical_formula_sum 'Zn2 H4 Se4 O16' _cell_volume 338.11743000 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.99064700 0.42428900 0.35339700 1 H H3 1 0.49064700 0.57571100 0.14660300 1 H H4 1 0.00935300 0.57571100 0.64660300 1 H H5 1 0.50935300 0.42428900 0.85339700 1 Se Se6 1 0.81623700 0.66739900 0.78776600 1 Se Se7 1 0.31623700 0.33260100 0.71223400 1 Se Se8 1 0.68376300 0.66739900 0.28776600 1 Se Se9 1 0.18376300 0.33260100 0.21223400 1 O O10 1 0.08796500 0.30421000 0.39980100 1 O O11 1 0.58796500 0.69579000 0.10019900 1 O O12 1 0.35567100 0.65655100 0.53344600 1 O O13 1 0.85567100 0.34344900 0.96655400 1 O O14 1 0.64432900 0.34344900 0.46655400 1 O O15 1 0.14432900 0.65655100 0.03344600 1 O O16 1 0.36328900 0.04356000 0.68893000 1 O O17 1 0.86328900 0.95644000 0.81107000 1 O O18 1 0.63671100 0.95644000 0.31107000 1 O O19 1 0.13671100 0.04356000 0.18893000 1 O O20 1 0.13356700 0.31662200 0.77106200 1 O O21 1 0.63356700 0.68337800 0.72893800 1 O O22 1 0.86643300 0.68337800 0.22893800 1 O O23 1 0.36643300 0.31662200 0.27106200 1 O O24 1 0.41203500 0.30421000 0.89980100 1 O O25 1 0.91203500 0.69579000 0.60019900 1 " 24546,mp-24546,False,0.0,-1.4776716938221148,1998,"# generated using pymatgen data_MgH2(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69061900 _cell_length_b 5.21220300 _cell_length_c 8.57274949 _cell_angle_alpha 61.52966721 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgH2(SeO4)2 _chemical_formula_sum 'Mg2 H4 Se4 O16' _cell_volume 341.36004872 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.98681800 0.44177600 0.34739200 1 H H3 1 0.48681800 0.55822400 0.15260800 1 H H4 1 0.01318200 0.55822400 0.65260800 1 H H5 1 0.51318200 0.44177600 0.84739200 1 Se Se6 1 0.81824300 0.66439000 0.78497100 1 Se Se7 1 0.31824300 0.33561000 0.71502900 1 Se Se8 1 0.68175700 0.66439000 0.28497100 1 Se Se9 1 0.18175700 0.33561000 0.21502900 1 O O10 1 0.08140400 0.31292900 0.39809300 1 O O11 1 0.58140400 0.68707100 0.10190700 1 O O12 1 0.35110900 0.65808300 0.54185400 1 O O13 1 0.85110900 0.34191700 0.95814600 1 O O14 1 0.64889100 0.34191700 0.45814600 1 O O15 1 0.14889100 0.65808300 0.04185400 1 O O16 1 0.36823900 0.05827100 0.68489900 1 O O17 1 0.86823900 0.94172900 0.81510100 1 O O18 1 0.63176100 0.94172900 0.31510100 1 O O19 1 0.13176100 0.05827100 0.18489900 1 O O20 1 0.13519800 0.30522200 0.77970800 1 O O21 1 0.63519800 0.69477800 0.72029200 1 O O22 1 0.86480200 0.69477800 0.22029200 1 O O23 1 0.36480200 0.30522200 0.27970800 1 O O24 1 0.41859600 0.31292900 0.89809300 1 O O25 1 0.91859600 0.68707100 0.60190700 1 " 17691,mp-17691,False,0.020498424450552832,-0.4082901741964286,1998,"# generated using pymatgen data_Cu3SbS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54146300 _cell_length_b 8.09905900 _cell_length_c 10.26864400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3SbS3 _chemical_formula_sum 'Cu12 Sb4 S12' _cell_volume 544.02962496 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.98758700 0.07619500 0.46664200 1 Cu Cu1 1 0.48758700 0.42380500 0.53335800 1 Cu Cu2 1 0.51241300 0.92380500 0.96664200 1 Cu Cu3 1 0.01241300 0.57619500 0.03335800 1 Cu Cu4 1 0.12995500 0.36779600 0.41227700 1 Cu Cu5 1 0.62995500 0.13220400 0.58772300 1 Cu Cu6 1 0.87004500 0.86779600 0.08772300 1 Cu Cu7 1 0.37004500 0.63220400 0.91227700 1 Cu Cu8 1 0.05453100 0.16910900 0.09444100 1 Cu Cu9 1 0.55453100 0.33089100 0.90555900 1 Cu Cu10 1 0.94546900 0.66910900 0.40555900 1 Cu Cu11 1 0.44546900 0.83089100 0.59444100 1 Sb Sb12 1 0.88628900 0.72529100 0.73602100 1 Sb Sb13 1 0.38628900 0.77470900 0.26397900 1 Sb Sb14 1 0.11371100 0.22529100 0.76397900 1 Sb Sb15 1 0.61371100 0.27470900 0.23602100 1 S S16 1 0.60208700 0.68195200 0.07377300 1 S S17 1 0.10208700 0.81804800 0.92622700 1 S S18 1 0.89791300 0.31804800 0.57377300 1 S S19 1 0.39791300 0.18195200 0.42622700 1 S S20 1 0.87483300 0.04972700 0.25481800 1 S S21 1 0.37483300 0.45027300 0.74518200 1 S S22 1 0.12516700 0.54972700 0.24518200 1 S S23 1 0.62516700 0.95027300 0.75481800 1 S S24 1 0.39772100 0.16169800 0.05452800 1 S S25 1 0.89772100 0.33830200 0.94547200 1 S S26 1 0.60227900 0.66169800 0.44547200 1 S S27 1 0.10227900 0.83830200 0.55452800 1 " 17701,mp-17701,False,0.0,-1.2229387718055555,1998,"# generated using pymatgen data_Sr2NbN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42264675 _cell_length_b 6.42264675 _cell_length_c 12.65584547 _cell_angle_alpha 88.81984773 _cell_angle_beta 88.81984773 _cell_angle_gamma 123.35831524 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NbN3 _chemical_formula_sum 'Sr8 Nb4 N12' _cell_volume 435.63732911 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.61137200 0.84241600 0.57746300 1 Sr Sr1 1 0.05585300 0.45870400 0.35887100 1 Sr Sr2 1 0.45870400 0.05585300 0.85887100 1 Sr Sr3 1 0.94414700 0.54129600 0.64112900 1 Sr Sr4 1 0.38862800 0.15758400 0.42253700 1 Sr Sr5 1 0.84241600 0.61137200 0.07746300 1 Sr Sr6 1 0.15758400 0.38862800 0.92253700 1 Sr Sr7 1 0.54129600 0.94414700 0.14112900 1 Nb Nb8 1 0.23104200 0.23401600 0.16347200 1 Nb Nb9 1 0.76598400 0.76895800 0.33652800 1 Nb Nb10 1 0.76895800 0.76598400 0.83652800 1 Nb Nb11 1 0.23401600 0.23104200 0.66347200 1 N N12 1 0.49558400 0.50441600 0.25000000 1 N N13 1 0.50441600 0.49558400 0.75000000 1 N N14 1 0.08893400 0.91106600 0.25000000 1 N N15 1 0.91106600 0.08893400 0.75000000 1 N N16 1 0.67518200 0.99941700 0.37682700 1 N N17 1 0.00058300 0.32481800 0.12317300 1 N N18 1 0.32481800 0.00058300 0.62317300 1 N N19 1 0.99941700 0.67518200 0.87682700 1 N N20 1 0.38713400 0.20005800 0.04059600 1 N N21 1 0.20005800 0.38713400 0.54059600 1 N N22 1 0.61286600 0.79994200 0.95940400 1 N N23 1 0.79994200 0.61286600 0.45940400 1 " 567907,mp-567907,False,0.0,-0.5233771874999995,1998,"# generated using pymatgen data_P3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04386412 _cell_length_b 5.04386412 _cell_length_c 9.24051264 _cell_angle_alpha 69.39936590 _cell_angle_beta 69.39936590 _cell_angle_gamma 71.52211869 _symmetry_Int_Tables_number 1 _chemical_formula_structural P3N5 _chemical_formula_sum 'P6 N10' _cell_volume 200.91408769 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.48197700 0.51802300 0.25000000 1 P P1 1 0.66218900 0.06970000 0.55530200 1 P P2 1 0.06970000 0.66218900 0.05530200 1 P P3 1 0.33781100 0.93030000 0.44469800 1 P P4 1 0.93030000 0.33781100 0.94469800 1 P P5 1 0.51802300 0.48197700 0.75000000 1 N N6 1 0.50075600 0.78912000 0.59974300 1 N N7 1 0.22890800 0.50785500 0.19169400 1 N N8 1 0.49924400 0.21088000 0.40025700 1 N N9 1 0.21088000 0.49924400 0.90025700 1 N N10 1 0.49214500 0.77109200 0.30830600 1 N N11 1 0.77109200 0.49214500 0.80830600 1 N N12 1 0.00000000 0.00000000 0.50000000 1 N N13 1 0.78912000 0.50075600 0.09974300 1 N N14 1 0.50785500 0.22890800 0.69169400 1 N N15 1 0.00000000 0.00000000 0.00000000 1 " 10736,mp-10736,False,0.0,-0.4008138762500004,1998,"# generated using pymatgen data_Ba3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73687140 _cell_length_b 7.73687140 _cell_length_c 7.09863800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999483 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3N _chemical_formula_sum 'Ba6 N2' _cell_volume 367.99035824 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.72774400 0.75000000 1 Ba Ba1 1 0.00000000 0.27225600 0.25000000 1 Ba Ba2 1 0.72774400 0.72774400 0.25000000 1 Ba Ba3 1 0.72774400 0.00000000 0.75000000 1 Ba Ba4 1 0.27225600 0.27225600 0.75000000 1 Ba Ba5 1 0.27225600 0.00000000 0.25000000 1 N N6 1 0.00000000 0.00000000 0.50000000 1 N N7 1 0.00000000 0.00000000 0.00000000 1 " 17220,mp-17220,False,0.0,-1.5291286300000002,1998,"# generated using pymatgen data_Rb3TaS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.71423600 _cell_length_b 9.87259700 _cell_length_c 11.30675800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3TaS4 _chemical_formula_sum 'Rb12 Ta4 S16' _cell_volume 1084.37165447 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.05439400 0.28863900 0.54378700 1 Rb Rb1 1 0.86038600 0.92289300 0.75000000 1 Rb Rb2 1 0.13961400 0.07710700 0.25000000 1 Rb Rb3 1 0.63961400 0.42289300 0.25000000 1 Rb Rb4 1 0.94560600 0.71136100 0.45621300 1 Rb Rb5 1 0.44560600 0.78863900 0.04378700 1 Rb Rb6 1 0.55439400 0.21136100 0.54378700 1 Rb Rb7 1 0.05439400 0.28863900 0.95621300 1 Rb Rb8 1 0.94560600 0.71136100 0.04378700 1 Rb Rb9 1 0.55439400 0.21136100 0.95621300 1 Rb Rb10 1 0.44560600 0.78863900 0.45621300 1 Rb Rb11 1 0.36038600 0.57710700 0.75000000 1 Ta Ta12 1 0.28228600 0.01327300 0.75000000 1 Ta Ta13 1 0.78228600 0.48672700 0.75000000 1 Ta Ta14 1 0.21771400 0.51327300 0.25000000 1 Ta Ta15 1 0.71771400 0.98672700 0.25000000 1 S S16 1 0.30266600 0.24449400 0.75000000 1 S S17 1 0.80266600 0.25550600 0.75000000 1 S S18 1 0.19733400 0.74449400 0.25000000 1 S S19 1 0.69733400 0.75550600 0.25000000 1 S S20 1 0.99808100 0.58078300 0.75000000 1 S S21 1 0.49808100 0.91921700 0.75000000 1 S S22 1 0.50191900 0.08078300 0.25000000 1 S S23 1 0.00191900 0.41921700 0.25000000 1 S S24 1 0.83312400 0.05054400 0.08286800 1 S S25 1 0.33312400 0.44945600 0.41713200 1 S S26 1 0.66687600 0.55054400 0.91713200 1 S S27 1 0.16687600 0.94945600 0.58286800 1 S S28 1 0.16687600 0.94945600 0.91713200 1 S S29 1 0.83312400 0.05054400 0.41713200 1 S S30 1 0.33312400 0.44945600 0.08286800 1 S S31 1 0.66687600 0.55054400 0.58286800 1 " 17707,mp-17707,False,0.0,-0.38014926354406164,1998,"# generated using pymatgen data_Cs3Na2SnP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.88369198 _cell_length_b 10.88369198 _cell_length_c 16.55818300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.91085930 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Na2SnP3 _chemical_formula_sum 'Cs12 Na8 Sn4 P12' _cell_volume 1182.83288053 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.94142000 0.60725600 0.82728800 1 Cs Cs1 1 0.55858000 0.89274400 0.32728800 1 Cs Cs2 1 0.39274400 0.05858000 0.17271200 1 Cs Cs3 1 0.05858000 0.39274400 0.17271200 1 Cs Cs4 1 0.89274400 0.55858000 0.32728800 1 Cs Cs5 1 0.44142000 0.10725600 0.67271200 1 Cs Cs6 1 0.60725600 0.94142000 0.82728800 1 Cs Cs7 1 0.26749100 0.26749100 0.32134500 1 Cs Cs8 1 0.76749100 0.76749100 0.17865500 1 Cs Cs9 1 0.23250900 0.23250900 0.82134500 1 Cs Cs10 1 0.73250900 0.73250900 0.67865500 1 Cs Cs11 1 0.10725600 0.44142000 0.67271200 1 Na Na12 1 0.91939600 0.08060400 0.00000000 1 Na Na13 1 0.58060400 0.41939600 0.50000000 1 Na Na14 1 0.08060400 0.91939600 0.00000000 1 Na Na15 1 0.41939600 0.58060400 0.50000000 1 Na Na16 1 0.75409700 0.24590300 0.00000000 1 Na Na17 1 0.74590300 0.25409700 0.50000000 1 Na Na18 1 0.24590300 0.75409700 0.00000000 1 Na Na19 1 0.25409700 0.74590300 0.50000000 1 Sn Sn20 1 0.58739700 0.41260300 0.00000000 1 Sn Sn21 1 0.91260300 0.08739700 0.50000000 1 Sn Sn22 1 0.41260300 0.58739700 0.00000000 1 Sn Sn23 1 0.08739700 0.91260300 0.50000000 1 P P24 1 0.87523800 0.56109900 0.09130500 1 P P25 1 0.43890100 0.12476200 0.90869500 1 P P26 1 0.62476200 0.93890100 0.59130500 1 P P27 1 0.93890100 0.62476200 0.59130500 1 P P28 1 0.12476200 0.43890100 0.90869500 1 P P29 1 0.56109900 0.87523800 0.09130500 1 P P30 1 0.37523800 0.06109900 0.40869500 1 P P31 1 0.20078100 0.20078100 0.58236700 1 P P32 1 0.70078100 0.70078100 0.91763300 1 P P33 1 0.29921900 0.29921900 0.08236700 1 P P34 1 0.06109900 0.37523800 0.40869500 1 P P35 1 0.79921900 0.79921900 0.41763300 1 " 8688,mp-8688,False,0.0,-1.1441911361538457,1998,"# generated using pymatgen data_V4GeS8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85755692 _cell_length_b 6.85755692 _cell_length_c 6.85755692 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4GeS8 _chemical_formula_sum 'V4 Ge1 S8' _cell_volume 228.03067104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.43777500 0.85407500 0.85407500 1 V V1 1 0.85407500 0.43777500 0.85407500 1 V V2 1 0.85407500 0.85407500 0.85407500 1 V V3 1 0.85407500 0.85407500 0.43777500 1 Ge Ge4 1 0.25000000 0.25000000 0.25000000 1 S S5 1 0.62041600 0.62041600 0.13875100 1 S S6 1 0.62041600 0.62041600 0.62041600 1 S S7 1 0.11334300 0.11334300 0.65997100 1 S S8 1 0.11334300 0.11334300 0.11334300 1 S S9 1 0.62041600 0.13875100 0.62041600 1 S S10 1 0.13875100 0.62041600 0.62041600 1 S S11 1 0.11334300 0.65997100 0.11334300 1 S S12 1 0.65997100 0.11334300 0.11334300 1 " 567730,mp-567730,False,0.3113038433571411,-0.6586572754166665,1998,"# generated using pymatgen data_Pr2B3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58431538 _cell_length_b 3.58431538 _cell_length_c 17.80676600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998863 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2B3Cl _chemical_formula_sum 'Pr4 B6 Cl2' _cell_volume 198.11992989 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.66666700 0.33333300 0.37097800 1 Pr Pr1 1 0.33333300 0.66666700 0.87097800 1 Pr Pr2 1 0.66666700 0.33333300 0.12902200 1 Pr Pr3 1 0.33333300 0.66666700 0.62902200 1 B B4 1 0.83360700 0.16639300 0.75000000 1 B B5 1 0.16639300 0.33278500 0.25000000 1 B B6 1 0.66721500 0.83360700 0.25000000 1 B B7 1 0.33278500 0.16639300 0.75000000 1 B B8 1 0.83360700 0.66721500 0.75000000 1 B B9 1 0.16639300 0.83360700 0.25000000 1 Cl Cl10 1 0.00000000 0.00000000 0.50000000 1 Cl Cl11 1 0.00000000 0.00000000 0.00000000 1 " 567713,mp-567713,False,0.0020235781818183085,-0.8207750304545459,1998,"# generated using pymatgen data_Nb3TeI7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73431452 _cell_length_b 7.73431452 _cell_length_c 7.24533600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000441 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3TeI7 _chemical_formula_sum 'Nb3 Te1 I7' _cell_volume 375.34687137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.26478000 0.13239000 0.49860800 1 Nb Nb1 1 0.86761000 0.13239000 0.49860800 1 Nb Nb2 1 0.86761000 0.73522000 0.49860800 1 Te Te3 1 0.00000000 0.00000000 0.21120900 1 I I4 1 0.66515800 0.83257900 0.75479700 1 I I5 1 0.49923600 0.99847200 0.28550700 1 I I6 1 0.16742100 0.83257900 0.75479700 1 I I7 1 0.00152800 0.50076400 0.28550700 1 I I8 1 0.66666700 0.33333300 0.70165400 1 I I9 1 0.16742100 0.33484200 0.75479700 1 I I10 1 0.49923600 0.50076400 0.28550700 1 " 1191076,mp-1191076,False,0.001587682500000298,-1.5753087658333331,1998,"# generated using pymatgen data_AlCuCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22112500 _cell_length_b 7.79828100 _cell_length_c 12.93577000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuCl4 _chemical_formula_sum 'Al4 Cu4 Cl16' _cell_volume 627.56699210 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.44341500 0.74489200 0.08779200 1 Al Al1 1 0.94341500 0.25510800 0.91220800 1 Al Al2 1 0.94341500 0.24489200 0.41220800 1 Al Al3 1 0.44341500 0.75510800 0.58779200 1 Cu Cu4 1 0.94040800 0.49377000 0.16183300 1 Cu Cu5 1 0.44040800 0.50623000 0.83816700 1 Cu Cu6 1 0.44040800 0.99377000 0.33816700 1 Cu Cu7 1 0.94040800 0.00623000 0.66183300 1 Cl Cl8 1 0.09313500 0.74508900 0.09282400 1 Cl Cl9 1 0.59313500 0.25491100 0.90717600 1 Cl Cl10 1 0.59313500 0.24508900 0.40717600 1 Cl Cl11 1 0.09313500 0.75491100 0.59282400 1 Cl Cl12 1 0.05519800 0.24787000 0.07104800 1 Cl Cl13 1 0.55519800 0.75213000 0.92895200 1 Cl Cl14 1 0.55519800 0.74787000 0.42895200 1 Cl Cl15 1 0.05519800 0.25213000 0.57104800 1 Cl Cl16 1 0.56392500 0.51414100 0.16301500 1 Cl Cl17 1 0.06392500 0.48585900 0.83698500 1 Cl Cl18 1 0.06392500 0.01414100 0.33698500 1 Cl Cl19 1 0.56392500 0.98585900 0.66301500 1 Cl Cl20 1 0.06173000 0.47447200 0.33448200 1 Cl Cl21 1 0.56173000 0.52552800 0.66551800 1 Cl Cl22 1 0.56173000 0.97447200 0.16551800 1 Cl Cl23 1 0.06173000 0.02552800 0.83448200 1 " 643829,mp-643829,False,0.08364146214286095,-2.8286156407142857,1998,"# generated using pymatgen data_AlSiHO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40730700 _cell_length_b 7.07360500 _cell_length_c 9.28883328 _cell_angle_alpha 50.07367649 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlSiHO4 _chemical_formula_sum 'Al4 Si4 H4 O16' _cell_volume 222.07375344 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.47306200 0.64089300 0.56430600 1 Al Al1 1 0.02693800 0.64089300 0.06430600 1 Al Al2 1 0.52693800 0.35910700 0.43569400 1 Al Al3 1 0.97306200 0.35910700 0.93569400 1 Si Si4 1 0.47700300 0.90638900 0.18047600 1 Si Si5 1 0.02299700 0.90638900 0.68047600 1 Si Si6 1 0.52299700 0.09361100 0.81952400 1 Si Si7 1 0.97700300 0.09361100 0.31952400 1 H H8 1 0.96631600 0.63824800 0.31275200 1 H H9 1 0.53368400 0.63824800 0.81275200 1 H H10 1 0.03368400 0.36175200 0.68724800 1 H H11 1 0.46631600 0.36175200 0.18724800 1 O O12 1 0.29556400 0.10748700 0.65313700 1 O O13 1 0.20443600 0.10748700 0.15313700 1 O O14 1 0.70443600 0.89251300 0.34686300 1 O O15 1 0.79556400 0.89251300 0.84686300 1 O O16 1 0.30942100 0.87439600 0.02039300 1 O O17 1 0.19057900 0.87439600 0.52039300 1 O O18 1 0.69057900 0.12560400 0.97960700 1 O O19 1 0.80942100 0.12560400 0.47960700 1 O O20 1 0.30508600 0.63796800 0.37557000 1 O O21 1 0.19491400 0.63796800 0.87557000 1 O O22 1 0.69491400 0.36203200 0.62443000 1 O O23 1 0.80508600 0.36203200 0.12443000 1 O O24 1 0.29660800 0.36984800 0.25794000 1 O O25 1 0.20339200 0.36984800 0.75794000 1 O O26 1 0.70339200 0.63015200 0.74206000 1 O O27 1 0.79660800 0.63015200 0.24206000 1 " 8689,mp-8689,False,0.0,-0.9452497949038468,1998,"# generated using pymatgen data_V4GeSe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24558177 _cell_length_b 7.24558177 _cell_length_c 7.24558177 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4GeSe8 _chemical_formula_sum 'V4 Ge1 Se8' _cell_volume 268.97058496 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.60218000 0.60218000 0.19346000 1 V V1 1 0.60218000 0.60218000 0.60218000 1 V V2 1 0.19346000 0.60218000 0.60218000 1 V V3 1 0.60218000 0.19346000 0.60218000 1 Ge Ge4 1 0.00000000 0.00000000 0.00000000 1 Se Se5 1 0.36872300 0.36872300 0.36872300 1 Se Se6 1 0.89383100 0.36872300 0.36872300 1 Se Se7 1 0.36872300 0.89383100 0.36872300 1 Se Se8 1 0.36872300 0.36872300 0.89383100 1 Se Se9 1 0.86068100 0.86068100 0.86068100 1 Se Se10 1 0.41795700 0.86068100 0.86068100 1 Se Se11 1 0.86068100 0.41795700 0.86068100 1 Se Se12 1 0.86068100 0.86068100 0.41795700 1 " 31909,mp-31909,False,0.029545043461538967,-2.7484928356763927,1998,"# generated using pymatgen data_Ta2Mn3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.47934217 _cell_length_b 9.47934217 _cell_length_c 9.47934217 _cell_angle_alpha 105.98038984 _cell_angle_beta 105.98038984 _cell_angle_gamma 116.70412573 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Mn3O8 _chemical_formula_sum 'Ta8 Mn12 O32' _cell_volume 647.78001160 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.80853500 0.42838100 0.22792500 1 Ta Ta1 1 0.67838100 0.95045500 0.11984500 1 Ta Ta2 1 0.83061000 0.55853500 0.88015500 1 Ta Ta3 1 0.20045500 0.58061000 0.77207500 1 Ta Ta4 1 0.44146500 0.32161900 0.27207500 1 Ta Ta5 1 0.57161900 0.79954500 0.38015500 1 Ta Ta6 1 0.41939000 0.19146500 0.61984500 1 Ta Ta7 1 0.04954500 0.16939000 0.72792500 1 Mn Mn8 1 0.50000000 0.50000000 0.00000000 1 Mn Mn9 1 0.75000000 0.25000000 0.50000000 1 Mn Mn10 1 0.00000000 0.00000000 0.00000000 1 Mn Mn11 1 0.25000000 0.75000000 0.50000000 1 Mn Mn12 1 0.26525500 0.85696400 0.18252900 1 Mn Mn13 1 0.10696400 0.42443500 0.09170900 1 Mn Mn14 1 0.33272600 0.01525500 0.90829100 1 Mn Mn15 1 0.67443500 0.08272600 0.81747100 1 Mn Mn16 1 0.98474500 0.89303600 0.31747100 1 Mn Mn17 1 0.14303600 0.32556500 0.40829100 1 Mn Mn18 1 0.91727400 0.73474500 0.59170900 1 Mn Mn19 1 0.57556500 0.66727400 0.68252900 1 O O20 1 0.82921900 0.44590700 0.03415700 1 O O21 1 0.69590700 0.16174900 0.11668800 1 O O22 1 0.04506100 0.57921900 0.88331200 1 O O23 1 0.41174900 0.79506100 0.96584300 1 O O24 1 0.42078100 0.30409300 0.46584300 1 O O25 1 0.55409300 0.58825100 0.38331200 1 O O26 1 0.20493900 0.17078100 0.61668800 1 O O27 1 0.83825100 0.95493900 0.53415700 1 O O28 1 0.93290000 0.06679200 0.25877500 1 O O29 1 0.31679200 0.55801700 0.63389200 1 O O30 1 0.92412500 0.68290000 0.36610800 1 O O31 1 0.80801700 0.67412500 0.74122500 1 O O32 1 0.31710000 0.68320800 0.24122500 1 O O33 1 0.93320800 0.19198300 0.86610800 1 O O34 1 0.32587500 0.06710000 0.13389200 1 O O35 1 0.44198300 0.07587500 0.75877500 1 O O36 1 0.54056500 0.35543300 0.10897500 1 O O37 1 0.60543300 0.99645800 0.31486800 1 O O38 1 0.68159000 0.29056500 0.68513200 1 O O39 1 0.24645800 0.43159000 0.89102500 1 O O40 1 0.10544600 0.02846200 0.81870300 1 O O41 1 0.27846200 0.95976000 0.42301600 1 O O42 1 0.53674400 0.85544600 0.57698400 1 O O43 1 0.20976000 0.28674400 0.18129700 1 O O44 1 0.14455400 0.72153800 0.68129700 1 O O45 1 0.97153800 0.79024000 0.07698400 1 O O46 1 0.71325600 0.89455400 0.92301600 1 O O47 1 0.04024000 0.46325600 0.31870300 1 O O48 1 0.00354200 0.31841000 0.60897500 1 O O49 1 0.56841000 0.45943500 0.81486800 1 O O50 1 0.64456700 0.75354200 0.18513200 1 O O51 1 0.70943500 0.39456700 0.39102500 1 " 772957,mp-772957,False,0.0,-2.600333078777779,1998,"# generated using pymatgen data_SrV4O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26925100 _cell_length_b 7.46832865 _cell_length_c 9.06207492 _cell_angle_alpha 89.95886308 _cell_angle_beta 92.08287313 _cell_angle_gamma 107.45334402 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV4O10 _chemical_formula_sum 'Sr2 V8 O20' _cell_volume 404.46948941 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.81769100 0.70723000 0.01320200 1 Sr Sr1 1 0.18230900 0.29277000 0.98679800 1 V V2 1 0.87896600 0.46476100 0.66071800 1 V V3 1 0.54306200 0.88092100 0.34000100 1 V V4 1 0.45693800 0.11907900 0.65999900 1 V V5 1 0.12103400 0.53523900 0.33928200 1 V V6 1 0.86290700 0.97104000 0.66034200 1 V V7 1 0.52741200 0.38728400 0.33487800 1 V V8 1 0.47258800 0.61271600 0.66512200 1 V V9 1 0.13709300 0.02896000 0.33965800 1 O O10 1 0.92069300 0.99645600 0.84520900 1 O O11 1 0.91342300 0.46085100 0.84620500 1 O O12 1 0.84467700 0.46620400 0.39710300 1 O O13 1 0.82566800 0.95228700 0.41082900 1 O O14 1 0.80027700 0.69226900 0.65031400 1 O O15 1 0.79275200 0.20529600 0.62908700 1 O O16 1 0.56796300 0.86527500 0.16084000 1 O O17 1 0.55378400 0.41788500 0.15083500 1 O O18 1 0.53012500 0.37757500 0.60387800 1 O O19 1 0.52828300 0.88808300 0.63378000 1 O O20 1 0.47171700 0.11191700 0.36622000 1 O O21 1 0.46987500 0.62242500 0.39612200 1 O O22 1 0.44621600 0.58211500 0.84916500 1 O O23 1 0.43203700 0.13472500 0.83916000 1 O O24 1 0.20724800 0.79470400 0.37091300 1 O O25 1 0.19972300 0.30773100 0.34968600 1 O O26 1 0.17433200 0.04771300 0.58917100 1 O O27 1 0.15532300 0.53379600 0.60289700 1 O O28 1 0.08657700 0.53914900 0.15379500 1 O O29 1 0.07930700 0.00354400 0.15479100 1 " 24262,mp-24262,False,0.0066071993749998725,-2.184973585791666,1998,"# generated using pymatgen data_KP(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55953500 _cell_length_b 6.20085800 _cell_length_c 14.48586031 _cell_angle_alpha 87.96818862 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KP(HO2)2 _chemical_formula_sum 'K4 P4 H8 O16' _cell_volume 409.30165857 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.98828400 0.76699500 0.86575100 1 K K1 1 0.48828400 0.23300500 0.63424900 1 K K2 1 0.01171600 0.23300500 0.13424900 1 K K3 1 0.51171600 0.76699500 0.36575100 1 P P4 1 0.96270200 0.73908600 0.62463400 1 P P5 1 0.46270200 0.26091400 0.87536600 1 P P6 1 0.03729800 0.26091400 0.37536600 1 P P7 1 0.53729800 0.73908600 0.12463400 1 H H8 1 0.00000000 0.00000000 0.50000000 1 H H9 1 0.50000000 0.00000000 0.00000000 1 H H10 1 0.49398500 0.73926700 0.68395600 1 H H11 1 0.99398500 0.26073300 0.81604400 1 H H12 1 0.50601500 0.26073300 0.31604400 1 H H13 1 0.00601500 0.73926700 0.18395600 1 H H14 1 0.00000000 0.50000000 0.50000000 1 H H15 1 0.50000000 0.50000000 0.00000000 1 O O16 1 0.79877900 0.66408900 0.19030700 1 O O17 1 0.29877900 0.33591100 0.30969300 1 O O18 1 0.20122100 0.33591100 0.80969300 1 O O19 1 0.70122100 0.66408900 0.69030700 1 O O20 1 0.66725800 0.90436200 0.05194900 1 O O21 1 0.16725800 0.09563800 0.44805100 1 O O22 1 0.33274200 0.09563800 0.94805100 1 O O23 1 0.83274200 0.90436200 0.55194900 1 O O24 1 0.29475400 0.83655600 0.18310600 1 O O25 1 0.79475400 0.16344400 0.31689400 1 O O26 1 0.70524600 0.16344400 0.81689400 1 O O27 1 0.20524600 0.83655600 0.68310600 1 O O28 1 0.42213800 0.53377600 0.07746500 1 O O29 1 0.92213800 0.46622400 0.42253500 1 O O30 1 0.57786200 0.46622400 0.92253500 1 O O31 1 0.07786200 0.53377600 0.57746500 1 " 24263,mp-24263,False,0.002807764062499274,-2.1887730211041667,1998,"# generated using pymatgen data_KP(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35092100 _cell_length_b 7.48220273 _cell_length_c 7.50498229 _cell_angle_alpha 87.86862719 _cell_angle_beta 87.05385220 _cell_angle_gamma 89.37040173 _symmetry_Int_Tables_number 1 _chemical_formula_structural KP(HO2)2 _chemical_formula_sum 'K4 P4 H8 O16' _cell_volume 411.93432642 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.06022700 0.82078100 0.69257900 1 K K1 1 0.93977300 0.17921900 0.30742100 1 K K2 1 0.64430600 0.24669400 0.79921200 1 K K3 1 0.35569400 0.75330600 0.20078800 1 P P4 1 0.56603300 0.75303600 0.69836500 1 P P5 1 0.43396700 0.24696400 0.30163500 1 P P6 1 0.11152700 0.27650300 0.79243700 1 P P7 1 0.88847300 0.72349700 0.20756300 1 H H8 1 0.27421900 0.13656100 0.00299600 1 H H9 1 0.34302500 0.56034400 0.78508100 1 H H10 1 0.71994700 0.59004800 0.48680200 1 H H11 1 0.28005300 0.40995200 0.51319800 1 H H12 1 0.65697500 0.43965600 0.21491900 1 H H13 1 0.50000000 0.00000000 0.50000000 1 H H14 1 0.72578100 0.86343900 0.99700400 1 H H15 1 0.00000000 0.50000000 0.00000000 1 O O16 1 0.00515700 0.65322400 0.04478300 1 O O17 1 0.99484300 0.34677600 0.95521700 1 O O18 1 0.31997600 0.12084100 0.20170000 1 O O19 1 0.00073100 0.81417600 0.34034300 1 O O20 1 0.99926900 0.18582400 0.65965700 1 O O21 1 0.75069300 0.87180600 0.12949400 1 O O22 1 0.24930700 0.12819400 0.87050600 1 O O23 1 0.68002400 0.87915900 0.79830000 1 O O24 1 0.42116500 0.66199300 0.83601700 1 O O25 1 0.77114200 0.56867800 0.29721500 1 O O26 1 0.22885800 0.43132200 0.70278500 1 O O27 1 0.68402300 0.59118500 0.62444200 1 O O28 1 0.57883500 0.33800700 0.16398300 1 O O29 1 0.53470400 0.15415200 0.45676800 1 O O30 1 0.46529600 0.84584800 0.54323200 1 O O31 1 0.31597700 0.40881500 0.37555800 1 " 772040,mp-772040,False,0.0029011299285706116,-1.9053921710000004,1998,"# generated using pymatgen data_SbH(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17411300 _cell_length_b 7.30153457 _cell_length_c 8.13495546 _cell_angle_alpha 90.93953145 _cell_angle_beta 97.22151606 _cell_angle_gamma 91.96796561 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbH(OF3)2 _chemical_formula_sum 'Sb2 H2 O4 F12' _cell_volume 304.64598290 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.53961200 0.73447500 0.77287100 1 Sb Sb1 1 0.46038800 0.26552500 0.22712900 1 H H2 1 0.15091400 0.91644700 0.14651700 1 H H3 1 0.84908600 0.08355300 0.85348300 1 O O4 1 0.01031200 0.74551100 0.22520000 1 O O5 1 0.08197100 0.73820300 0.37478300 1 O O6 1 0.91802900 0.26179700 0.62521700 1 O O7 1 0.98968800 0.25448900 0.77480000 1 F F8 1 0.15037700 0.38450400 0.14881000 1 F F9 1 0.28296600 0.91211700 0.72277600 1 F F10 1 0.22474200 0.02795600 0.10109600 1 F F11 1 0.34973400 0.52668700 0.67546300 1 F F12 1 0.30944100 0.19464800 0.41800100 1 F F13 1 0.43688100 0.71695200 0.98834100 1 F F14 1 0.56311900 0.28304800 0.01165900 1 F F15 1 0.69055900 0.80535200 0.58199900 1 F F16 1 0.65026600 0.47331300 0.32453700 1 F F17 1 0.77525800 0.97204400 0.89890400 1 F F18 1 0.71703400 0.08788300 0.27722400 1 F F19 1 0.84962300 0.61549600 0.85119000 1 " 10318,mp-10318,False,0.0,-0.7363635384999988,1999,"# generated using pymatgen data_Tb2Co3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88719500 _cell_length_b 7.88719500 _cell_length_c 5.52670442 _cell_angle_alpha 70.77772472 _cell_angle_beta 70.77772472 _cell_angle_gamma 93.40267668 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Co3Si5 _chemical_formula_sum 'Tb4 Co6 Si10' _cell_volume 301.06356940 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.86947000 0.59840100 0.76307900 1 Tb Tb1 1 0.40159900 0.13053000 0.73692100 1 Tb Tb2 1 0.13053000 0.40159900 0.23692100 1 Tb Tb3 1 0.59840100 0.86947000 0.26307900 1 Co Co4 1 0.53900000 0.26321100 0.12632100 1 Co Co5 1 0.99611000 0.00389000 0.25000000 1 Co Co6 1 0.26321100 0.53900000 0.62632100 1 Co Co7 1 0.46100000 0.73678900 0.87367900 1 Co Co8 1 0.73678900 0.46100000 0.37367900 1 Co Co9 1 0.00389000 0.99611000 0.75000000 1 Si Si10 1 0.77000200 0.22999800 0.75000000 1 Si Si11 1 0.22999800 0.77000200 0.25000000 1 Si Si12 1 0.51144900 0.48855100 0.75000000 1 Si Si13 1 0.48855100 0.51144900 0.25000000 1 Si Si14 1 0.21469800 0.78530200 0.75000000 1 Si Si15 1 0.78530200 0.21469800 0.25000000 1 Si Si16 1 0.06256900 0.26169300 0.83581300 1 Si Si17 1 0.26169300 0.06256900 0.33581300 1 Si Si18 1 0.93743100 0.73830700 0.16418700 1 Si Si19 1 0.73830700 0.93743100 0.66418700 1 " 580480,mp-580480,False,0.010641511051806773,-0.11765621848874033,1999,"# generated using pymatgen data_Mn8Zn14Ga27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.22444350 _cell_length_b 9.22444350 _cell_length_c 9.22444392 _cell_angle_alpha 94.76591509 _cell_angle_beta 94.76591509 _cell_angle_gamma 94.76592444 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn8Zn14Ga27 _chemical_formula_sum 'Mn8 Zn14 Ga27' _cell_volume 776.28614595 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.71937100 0.09570400 0.38618300 1 Mn Mn1 1 0.18552000 0.18552000 0.18552000 1 Mn Mn2 1 0.61381700 0.28062900 0.90429600 1 Mn Mn3 1 0.28062900 0.90429600 0.61381700 1 Mn Mn4 1 0.90429600 0.61381700 0.28062900 1 Mn Mn5 1 0.38618300 0.71937100 0.09570400 1 Mn Mn6 1 0.09570400 0.38618300 0.71937100 1 Mn Mn7 1 0.81448000 0.81448000 0.81448000 1 Zn Zn8 1 0.46338700 0.23075700 0.34028600 1 Zn Zn9 1 0.37477300 0.73458000 0.38711500 1 Zn Zn10 1 0.50000000 0.50000000 0.50000000 1 Zn Zn11 1 0.76924300 0.65971400 0.53661300 1 Zn Zn12 1 0.26542000 0.61288500 0.62522700 1 Zn Zn13 1 0.23075700 0.34028600 0.46338700 1 Zn Zn14 1 0.53661300 0.76924300 0.65971400 1 Zn Zn15 1 0.73458000 0.38711500 0.37477300 1 Zn Zn16 1 0.62522700 0.26542000 0.61288500 1 Zn Zn17 1 0.34028600 0.46338700 0.23075700 1 Zn Zn18 1 0.65971400 0.53661300 0.76924300 1 Zn Zn19 1 0.61288500 0.62522700 0.26542000 1 Zn Zn20 1 0.38711500 0.37477300 0.73458000 1 Zn Zn21 1 0.00000000 0.00000000 0.00000000 1 Ga Ga22 1 0.44657100 0.08608300 0.77390100 1 Ga Ga23 1 0.22164200 0.04372300 0.39917000 1 Ga Ga24 1 0.26836300 0.94732700 0.12016800 1 Ga Ga25 1 0.32796700 0.82328200 0.85772300 1 Ga Ga26 1 0.82328200 0.85772300 0.32796700 1 Ga Ga27 1 0.87983200 0.73163700 0.05267300 1 Ga Ga28 1 0.85772300 0.32796700 0.82328200 1 Ga Ga29 1 0.39917000 0.22164200 0.04372300 1 Ga Ga30 1 0.17671800 0.14227700 0.67203300 1 Ga Ga31 1 0.05267300 0.87983200 0.73163700 1 Ga Ga32 1 0.12016800 0.26836300 0.94732700 1 Ga Ga33 1 0.22609900 0.55342900 0.91391700 1 Ga Ga34 1 0.77835800 0.95627700 0.60083000 1 Ga Ga35 1 0.95627700 0.60083000 0.77835800 1 Ga Ga36 1 0.91391700 0.22609900 0.55342900 1 Ga Ga37 1 0.55342900 0.91391700 0.22609900 1 Ga Ga38 1 0.50000000 0.00000000 0.50000000 1 Ga Ga39 1 0.94732700 0.12016800 0.26836300 1 Ga Ga40 1 0.73163700 0.05267300 0.87983200 1 Ga Ga41 1 0.77390100 0.44657100 0.08608300 1 Ga Ga42 1 0.60083000 0.77835800 0.95627700 1 Ga Ga43 1 0.67203300 0.17671800 0.14227700 1 Ga Ga44 1 0.04372300 0.39917000 0.22164200 1 Ga Ga45 1 0.14227700 0.67203300 0.17671800 1 Ga Ga46 1 0.08608300 0.77390100 0.44657100 1 Ga Ga47 1 0.50000000 0.50000000 0.00000000 1 Ga Ga48 1 0.00000000 0.50000000 0.50000000 1 " 614777,mp-614777,False,0.08169231000000021,-1.7505199343750002,1999,"# generated using pymatgen data_NiF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20897766 _cell_length_b 5.20897766 _cell_length_c 5.20897814 _cell_angle_alpha 55.96579787 _cell_angle_beta 55.96579787 _cell_angle_gamma 55.96579698 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiF3 _chemical_formula_sum 'Ni2 F6' _cell_volume 90.59876809 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.50000000 0.50000000 0.50000000 1 F F2 1 0.09751700 0.37240700 0.76853600 1 F F3 1 0.76853600 0.09751700 0.37240700 1 F F4 1 0.37240700 0.76853600 0.09751700 1 F F5 1 0.90248300 0.62759300 0.23146400 1 F F6 1 0.23146400 0.90248300 0.62759300 1 F F7 1 0.62759300 0.23146400 0.90248300 1 " 21027,mp-21027,False,0.0,-0.68731591875,1999,"# generated using pymatgen data_CaIn2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71725430 _cell_length_b 5.71725430 _cell_length_c 7.95823000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.17485918 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Pt _chemical_formula_sum 'Ca2 In4 Pt2' _cell_volume 186.56997201 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.93276500 0.06723500 0.75000000 1 Ca Ca1 1 0.06723500 0.93276500 0.25000000 1 In In2 1 0.64395400 0.35604600 0.94854500 1 In In3 1 0.64395400 0.35604600 0.55145500 1 In In4 1 0.35604600 0.64395400 0.05145500 1 In In5 1 0.35604600 0.64395400 0.44854500 1 Pt Pt6 1 0.21734400 0.78265600 0.75000000 1 Pt Pt7 1 0.78265600 0.21734400 0.25000000 1 " 554627,mp-554627,False,0.0014861125480774007,-0.46869922434294864,1999,"# generated using pymatgen data_Cu6PS5Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83122348 _cell_length_b 6.83122348 _cell_length_c 11.92493131 _cell_angle_alpha 73.46030605 _cell_angle_beta 73.46030605 _cell_angle_gamma 60.13845004 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu6PS5Br _chemical_formula_sum 'Cu12 P2 S10 Br2' _cell_volume 455.74254887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.02831300 0.96047200 0.89314200 1 Cu Cu1 1 0.26845900 0.36516300 0.61406600 1 Cu Cu2 1 0.99911000 0.53456100 0.88370200 1 Cu Cu3 1 0.36516300 0.26845900 0.11406600 1 Cu Cu4 1 0.46140200 0.49610500 0.88870500 1 Cu Cu5 1 0.53456100 0.99911000 0.38370200 1 Cu Cu6 1 0.84585900 0.14631600 0.61274400 1 Cu Cu7 1 0.77234900 0.62275800 0.11137100 1 Cu Cu8 1 0.62275800 0.77234900 0.61137100 1 Cu Cu9 1 0.14631600 0.84585900 0.11274400 1 Cu Cu10 1 0.49610500 0.46140200 0.38870500 1 Cu Cu11 1 0.96047200 0.02831300 0.39314200 1 P P12 1 0.99973300 0.50059600 0.37565500 1 P P13 1 0.50059600 0.99973300 0.87565500 1 S S14 1 0.93668700 0.44249700 0.56048000 1 S S15 1 0.44249700 0.93668700 0.06048000 1 S S16 1 0.19975200 0.19353100 0.31236600 1 S S17 1 0.70227100 0.16921900 0.81265900 1 S S18 1 0.16921900 0.70227100 0.31265900 1 S S19 1 0.19353100 0.19975200 0.81236600 1 S S20 1 0.69478200 0.66927200 0.31025900 1 S S21 1 0.12171400 0.61588600 0.01424100 1 S S22 1 0.61588600 0.12171400 0.51424100 1 S S23 1 0.66927200 0.69478200 0.81025900 1 Br Br24 1 0.75146500 0.24571600 0.12774100 1 Br Br25 1 0.24571600 0.75146500 0.62774100 1 " 10300,mp-10300,False,0.0,-0.9833737511111104,1999,"# generated using pymatgen data_ZrMoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96789381 _cell_length_b 6.96789381 _cell_length_c 3.45642600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999823 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrMoP _chemical_formula_sum 'Zr3 Mo3 P3' _cell_volume 145.33189960 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.40408600 0.40408600 0.50000000 1 Zr Zr1 1 0.59591400 0.00000000 0.50000000 1 Zr Zr2 1 0.00000000 0.59591400 0.50000000 1 Mo Mo3 1 0.00000000 0.25133300 0.00000000 1 Mo Mo4 1 0.25133300 0.00000000 0.00000000 1 Mo Mo5 1 0.74866700 0.74866700 0.00000000 1 P P6 1 0.66666700 0.33333300 0.00000000 1 P P7 1 0.33333300 0.66666700 0.00000000 1 P P8 1 0.00000000 0.00000000 0.50000000 1 " 10312,mp-10312,False,0.011514863333333736,-0.6075226783333333,1999,"# generated using pymatgen data_HfVGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68108057 _cell_length_b 7.68108057 _cell_length_c 7.68108057 _cell_angle_alpha 151.92873833 _cell_angle_beta 151.92873833 _cell_angle_gamma 40.11737728 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfVGe _chemical_formula_sum 'Hf2 V2 Ge2' _cell_volume 100.15313023 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.67678200 0.67678200 0.00000000 1 Hf Hf1 1 0.32321800 0.32321800 0.00000000 1 V V2 1 0.50000000 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.12800000 0.12800000 0.00000000 1 Ge Ge5 1 0.87200000 0.87200000 0.00000000 1 " 10299,mp-10299,False,0.0,-2.675235593636364,1999,"# generated using pymatgen data_Ca4PdO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60583788 _cell_length_b 6.60583788 _cell_length_c 6.60583806 _cell_angle_alpha 90.72020357 _cell_angle_beta 90.72020357 _cell_angle_gamma 90.72021414 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4PdO6 _chemical_formula_sum 'Ca8 Pd2 O12' _cell_volume 288.19067992 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.25000000 0.25000000 1 Ca Ca1 1 0.75000000 0.75000000 0.75000000 1 Ca Ca2 1 0.75000000 0.11542300 0.38457700 1 Ca Ca3 1 0.38457700 0.75000000 0.11542300 1 Ca Ca4 1 0.11542300 0.38457700 0.75000000 1 Ca Ca5 1 0.25000000 0.88457700 0.61542300 1 Ca Ca6 1 0.61542300 0.25000000 0.88457700 1 Ca Ca7 1 0.88457700 0.61542300 0.25000000 1 Pd Pd8 1 0.00000000 0.00000000 0.00000000 1 Pd Pd9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.56956700 0.79784200 0.44681100 1 O O11 1 0.44681100 0.56956700 0.79784200 1 O O12 1 0.79784200 0.44681100 0.56956700 1 O O13 1 0.93043300 0.05318900 0.70215800 1 O O14 1 0.70215800 0.93043300 0.05318900 1 O O15 1 0.05318900 0.70215800 0.93043300 1 O O16 1 0.43043300 0.20215800 0.55318900 1 O O17 1 0.55318900 0.43043300 0.20215800 1 O O18 1 0.20215800 0.55318900 0.43043300 1 O O19 1 0.06956700 0.94681100 0.29784200 1 O O20 1 0.94681100 0.29784200 0.06956700 1 O O21 1 0.29784200 0.06956700 0.94681100 1 " 10311,mp-10311,False,0.0,-0.6615674383333333,1999,"# generated using pymatgen data_ZrVGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75956624 _cell_length_b 7.75956624 _cell_length_c 7.75956624 _cell_angle_alpha 152.00925318 _cell_angle_beta 152.00925318 _cell_angle_gamma 39.99978987 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrVGe _chemical_formula_sum 'Zr2 V2 Ge2' _cell_volume 102.71347657 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.67631300 0.67631300 0.00000000 1 Zr Zr1 1 0.32368700 0.32368700 0.00000000 1 V V2 1 0.50000000 0.00000000 0.50000000 1 V V3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.12673900 0.12673900 0.00000000 1 Ge Ge5 1 0.87326100 0.87326100 0.00000000 1 " 581609,mp-581609,False,0.0007480207589454224,-1.9028607213095239,1999,"# generated using pymatgen data_BiP(PbO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44437200 _cell_length_b 7.35105769 _cell_length_c 11.05482086 _cell_angle_alpha 99.30800541 _cell_angle_beta 105.31561923 _cell_angle_gamma 90.14848790 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiP(PbO2)4 _chemical_formula_sum 'Bi2 P2 Pb8 O16' _cell_volume 497.88471980 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.69119100 0.77571400 0.60386000 1 Bi Bi1 1 0.30880900 0.22428600 0.39614000 1 P P2 1 0.75861600 0.29413600 0.68404200 1 P P3 1 0.24138400 0.70586400 0.31595800 1 Pb Pb4 1 0.72537900 0.11692500 0.96577700 1 Pb Pb5 1 0.23118600 0.55725200 0.70474200 1 Pb Pb6 1 0.27462100 0.88307500 0.03422300 1 Pb Pb7 1 0.72724000 0.62044000 0.96919000 1 Pb Pb8 1 0.27276000 0.37956000 0.03081000 1 Pb Pb9 1 0.76881400 0.44274800 0.29525800 1 Pb Pb10 1 0.23324000 0.04630000 0.70204300 1 Pb Pb11 1 0.76676000 0.95370000 0.29795700 1 O O12 1 0.99476100 0.31390700 0.77117600 1 O O13 1 0.27974100 0.89839500 0.40510700 1 O O14 1 0.40190900 0.68634700 0.23122600 1 O O15 1 0.51880200 0.81018500 0.74259500 1 O O16 1 0.64107500 0.89582200 0.08445700 1 O O17 1 0.72025900 0.10160500 0.59489300 1 O O18 1 0.48119800 0.18981500 0.25740500 1 O O19 1 0.35892500 0.10417800 0.91554300 1 O O20 1 0.64771700 0.39516000 0.08026500 1 O O21 1 0.27700800 0.55410800 0.40282600 1 O O22 1 0.35228300 0.60484000 0.91973500 1 O O23 1 0.01345100 0.80762500 0.72865000 1 O O24 1 0.98654900 0.19237500 0.27135000 1 O O25 1 0.72299200 0.44589200 0.59717400 1 O O26 1 0.00523900 0.68609300 0.22882400 1 O O27 1 0.59809100 0.31365300 0.76877400 1 " 1191372,mp-1191372,False,0.0,-0.5204724915277789,1999,"# generated using pymatgen data_Eu2Si3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.46488427 _cell_length_b 9.80690797 _cell_length_c 8.39740131 _cell_angle_alpha 77.64265894 _cell_angle_beta 56.67511959 _cell_angle_gamma 45.68222146 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Si3Ag _chemical_formula_sum 'Eu8 Si12 Ag4' _cell_volume 541.19821395 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.37670900 0.37670900 0.62329100 1 Eu Eu1 1 0.62329100 0.62329100 0.37670900 1 Eu Eu2 1 0.87329100 0.87329100 0.62670900 1 Eu Eu3 1 0.62670900 0.62670900 0.87329100 1 Eu Eu4 1 0.87559300 0.87559300 0.12440700 1 Eu Eu5 1 0.12440700 0.12440700 0.87559300 1 Eu Eu6 1 0.37440700 0.37440700 0.12559300 1 Eu Eu7 1 0.12559300 0.12559300 0.37440700 1 Si Si8 1 0.66164100 0.33835900 0.66164100 1 Si Si9 1 0.33835900 0.66164100 0.33835900 1 Si Si10 1 0.58835900 0.91164100 0.58835900 1 Si Si11 1 0.91164100 0.58835900 0.91164100 1 Si Si12 1 0.33699000 0.65885600 0.82456500 1 Si Si13 1 0.17958800 0.82456500 0.65885600 1 Si Si14 1 0.82456500 0.17958800 0.33699000 1 Si Si15 1 0.65885600 0.33699000 0.17958800 1 Si Si16 1 0.91301000 0.59114400 0.42543500 1 Si Si17 1 0.07041200 0.42543500 0.59114400 1 Si Si18 1 0.42543500 0.07041200 0.91301000 1 Si Si19 1 0.59114400 0.91301000 0.07041200 1 Ag Ag20 1 0.83308400 0.16691600 0.83308400 1 Ag Ag21 1 0.16691600 0.83308400 0.16691600 1 Ag Ag22 1 0.41691600 0.08308400 0.41691600 1 Ag Ag23 1 0.08308400 0.41691600 0.08308400 1 " 4877,mp-4877,False,0.02121343435591072,0.017547013948275493,1999,"# generated using pymatgen data_CsNa2Si17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.49269954 _cell_length_b 10.49269954 _cell_length_c 10.49269954 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNa2Si17 _chemical_formula_sum 'Cs2 Na4 Si34' _cell_volume 816.85827596 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.62500000 0.62500000 0.62500000 1 Na Na3 1 0.12500000 0.62500000 0.62500000 1 Na Na4 1 0.62500000 0.62500000 0.12500000 1 Na Na5 1 0.62500000 0.12500000 0.62500000 1 Si Si6 1 0.99502400 0.99502400 0.61947600 1 Si Si7 1 0.99502400 0.39047600 0.99502400 1 Si Si8 1 0.39047600 0.99502400 0.61947600 1 Si Si9 1 0.39047600 0.99502400 0.99502400 1 Si Si10 1 0.61947600 0.99502400 0.99502400 1 Si Si11 1 0.85952400 0.63052400 0.25497600 1 Si Si12 1 0.25497600 0.63052400 0.25497600 1 Si Si13 1 0.63052400 0.25497600 0.85952400 1 Si Si14 1 0.25497600 0.25497600 0.85952400 1 Si Si15 1 0.63052400 0.85952400 0.25497600 1 Si Si16 1 0.85952400 0.25497600 0.63052400 1 Si Si17 1 0.25497600 0.25497600 0.63052400 1 Si Si18 1 0.25497600 0.85952400 0.25497600 1 Si Si19 1 0.61947600 0.99502400 0.39047600 1 Si Si20 1 0.61947600 0.39047600 0.99502400 1 Si Si21 1 0.99502400 0.39047600 0.61947600 1 Si Si22 1 0.99502400 0.61947600 0.39047600 1 Si Si23 1 0.39047600 0.61947600 0.99502400 1 Si Si24 1 0.99502400 0.61947600 0.99502400 1 Si Si25 1 0.85952400 0.25497600 0.25497600 1 Si Si26 1 0.63052400 0.25497600 0.25497600 1 Si Si27 1 0.25497600 0.85952400 0.63052400 1 Si Si28 1 0.40779000 0.77663000 0.40779000 1 Si Si29 1 0.84221000 0.84221000 0.47337000 1 Si Si30 1 0.47337000 0.84221000 0.84221000 1 Si Si31 1 0.84221000 0.84221000 0.84221000 1 Si Si32 1 0.77663000 0.40779000 0.40779000 1 Si Si33 1 0.40779000 0.40779000 0.40779000 1 Si Si34 1 0.40779000 0.40779000 0.77663000 1 Si Si35 1 0.84221000 0.47337000 0.84221000 1 Si Si36 1 0.50000000 0.50000000 0.50000000 1 Si Si37 1 0.75000000 0.75000000 0.75000000 1 Si Si38 1 0.99502400 0.99502400 0.39047600 1 Si Si39 1 0.25497600 0.63052400 0.85952400 1 " 1191402,mp-1191402,False,0.0,-2.533880653448276,1999,"# generated using pymatgen data_GdMnGe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81337700 _cell_length_b 7.91085731 _cell_length_c 7.91085731 _cell_angle_alpha 119.46511890 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMnGe2O7 _chemical_formula_sum 'Gd2 Mn2 Ge4 O14' _cell_volume 262.26675139 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Gd Gd1 1 0.00000000 0.50000000 0.50000000 1 Mn Mn2 1 0.00000000 0.74981700 0.25018300 1 Mn Mn3 1 0.00000000 0.25018300 0.74981700 1 Ge Ge4 1 0.48010300 0.11377700 0.38670400 1 Ge Ge5 1 0.48010300 0.88622300 0.61329600 1 Ge Ge6 1 0.51989700 0.61329600 0.88622300 1 Ge Ge7 1 0.51989700 0.38670400 0.11377700 1 O O8 1 0.68545600 0.00000000 0.50000000 1 O O9 1 0.31454400 0.50000000 0.00000000 1 O O10 1 0.24298400 0.27882700 0.56786800 1 O O11 1 0.24298400 0.72117300 0.43213200 1 O O12 1 0.75701600 0.43213200 0.72117300 1 O O13 1 0.75701600 0.56786800 0.27882700 1 O O14 1 0.73960700 0.79651100 0.70364600 1 O O15 1 0.73960700 0.20348900 0.29635400 1 O O16 1 0.26039300 0.29635400 0.20348900 1 O O17 1 0.26039300 0.70364600 0.79651100 1 O O18 1 0.24156400 0.06682800 0.77706000 1 O O19 1 0.24156400 0.93317200 0.22294000 1 O O20 1 0.75843600 0.22294000 0.93317200 1 O O21 1 0.75843600 0.77706000 0.06682800 1 " 20954,mp-20954,False,0.00054559633333362,-0.6288068944444447,1999,"# generated using pymatgen data_DyTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03691400 _cell_length_b 4.03691400 _cell_length_c 7.56440300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyTiSi _chemical_formula_sum 'Dy2 Ti2 Si2' _cell_volume 123.27461456 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.50000000 0.34437900 1 Dy Dy1 1 0.50000000 0.00000000 0.65562100 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.76299600 1 Si Si5 1 0.50000000 0.00000000 0.23700400 1 " 5080,mp-5080,False,0.0,-0.25770407138888907,1999,"# generated using pymatgen data_Ba5Mg18Si13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.55980251 _cell_length_b 14.55980251 _cell_length_c 4.50301300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000234 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Mg18Si13 _chemical_formula_sum 'Ba5 Mg18 Si13' _cell_volume 826.69401012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.81991400 0.50000000 1 Ba Ba1 1 0.18008600 0.18008600 0.50000000 1 Ba Ba2 1 0.81991400 0.00000000 0.50000000 1 Ba Ba3 1 0.66666700 0.33333300 0.00000000 1 Ba Ba4 1 0.33333300 0.66666700 0.00000000 1 Mg Mg5 1 0.17731700 0.37271500 0.00000000 1 Mg Mg6 1 0.80460300 0.62728500 0.00000000 1 Mg Mg7 1 0.37271500 0.17731700 0.00000000 1 Mg Mg8 1 0.82268300 0.19539700 0.00000000 1 Mg Mg9 1 0.19539700 0.82268300 0.00000000 1 Mg Mg10 1 0.27763500 0.00000000 0.50000000 1 Mg Mg11 1 0.72236500 0.72236500 0.50000000 1 Mg Mg12 1 0.00000000 0.27763500 0.50000000 1 Mg Mg13 1 0.87808800 0.51698600 0.50000000 1 Mg Mg14 1 0.63889800 0.12191200 0.50000000 1 Mg Mg15 1 0.48301400 0.36110200 0.50000000 1 Mg Mg16 1 0.36110200 0.48301400 0.50000000 1 Mg Mg17 1 0.12191200 0.63889800 0.50000000 1 Mg Mg18 1 0.51698600 0.87808800 0.50000000 1 Mg Mg19 1 0.44188700 0.00000000 0.00000000 1 Mg Mg20 1 0.55811300 0.55811300 0.00000000 1 Mg Mg21 1 0.00000000 0.44188700 0.00000000 1 Mg Mg22 1 0.62728500 0.80460300 0.00000000 1 Si Si23 1 0.30869100 0.83355400 0.50000000 1 Si Si24 1 0.47513700 0.16644600 0.50000000 1 Si Si25 1 0.69130900 0.52486300 0.50000000 1 Si Si26 1 0.52486300 0.69130900 0.50000000 1 Si Si27 1 0.16644600 0.47513700 0.50000000 1 Si Si28 1 0.00000000 0.00000000 0.00000000 1 Si Si29 1 0.16595800 0.00000000 0.00000000 1 Si Si30 1 0.83404200 0.83404200 0.00000000 1 Si Si31 1 0.00000000 0.16595800 0.00000000 1 Si Si32 1 0.62953200 0.00000000 0.00000000 1 Si Si33 1 0.37046800 0.37046800 0.00000000 1 Si Si34 1 0.00000000 0.62953200 0.00000000 1 Si Si35 1 0.83355400 0.30869100 0.50000000 1 " 19860,mp-19860,False,0.011705568444443593,-0.5762359177777773,1999,"# generated using pymatgen data_CeTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06242100 _cell_length_b 4.06242100 _cell_length_c 7.84513200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeTiGe _chemical_formula_sum 'Ce2 Ti2 Ge2' _cell_volume 129.47028750 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.50000000 0.35450600 1 Ce Ce1 1 0.50000000 0.00000000 0.64549400 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.23086500 1 Ge Ge5 1 0.00000000 0.50000000 0.76913500 1 " 10321,mp-10321,False,0.0,-2.662992525999999,1999,"# generated using pymatgen data_La2ZnRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79491000 _cell_length_b 5.59195600 _cell_length_c 9.72287992 _cell_angle_alpha 54.85081251 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2ZnRhO6 _chemical_formula_sum 'La4 Zn2 Rh2 O12' _cell_volume 257.61780531 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.94275800 0.73561000 0.25078900 1 La La1 1 0.44275800 0.26439000 0.24921100 1 La La2 1 0.05724200 0.26439000 0.74921100 1 La La3 1 0.55724200 0.73561000 0.75078900 1 Zn Zn4 1 0.00000000 0.50000000 0.00000000 1 Zn Zn5 1 0.50000000 0.50000000 0.50000000 1 Rh Rh6 1 0.50000000 0.00000000 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.52785700 0.84776800 0.24621700 1 O O9 1 0.02785700 0.15223200 0.25378300 1 O O10 1 0.47214300 0.15223200 0.75378300 1 O O11 1 0.97214300 0.84776800 0.74621700 1 O O12 1 0.80175700 0.65527700 0.54947800 1 O O13 1 0.30175700 0.34472300 0.95052200 1 O O14 1 0.19824300 0.34472300 0.45052200 1 O O15 1 0.69824300 0.65527700 0.04947800 1 O O16 1 0.20865200 0.75636000 0.05076700 1 O O17 1 0.70865200 0.24364000 0.44923300 1 O O18 1 0.79134800 0.24364000 0.94923300 1 O O19 1 0.29134800 0.75636000 0.55076700 1 " 10308,mp-10308,False,0.0,-0.9400148799999997,1999,"# generated using pymatgen data_Ho2Ge2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67161119 _cell_length_b 5.67161119 _cell_length_c 10.26618499 _cell_angle_alpha 65.09940320 _cell_angle_beta 65.09940320 _cell_angle_gamma 44.47811128 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Ge2Rh _chemical_formula_sum 'Ho4 Ge4 Rh2' _cell_volume 206.05058851 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.81252600 0.81252600 0.11592600 1 Ho Ho1 1 0.18747400 0.18747400 0.88407400 1 Ho Ho2 1 0.99242000 0.99242000 0.33014500 1 Ho Ho3 1 0.00758000 0.00758000 0.66985500 1 Ge Ge4 1 0.52189100 0.52189100 0.11622500 1 Ge Ge5 1 0.47810900 0.47810900 0.88377500 1 Ge Ge6 1 0.64335900 0.64335900 0.44199100 1 Ge Ge7 1 0.35664100 0.35664100 0.55800900 1 Rh Rh8 1 0.27354000 0.27354000 0.34278200 1 Rh Rh9 1 0.72646000 0.72646000 0.65721800 1 " 10320,mp-10320,False,0.0,-2.9461878725000004,1999,"# generated using pymatgen data_La2MgRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71300200 _cell_length_b 5.59247900 _cell_length_c 9.71906852 _cell_angle_alpha 54.77244490 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgRhO6 _chemical_formula_sum 'La4 Mg2 Rh2 O12' _cell_volume 253.65594360 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.95182400 0.73881700 0.25056500 1 La La1 1 0.45182400 0.26118300 0.24943500 1 La La2 1 0.04817600 0.26118300 0.74943500 1 La La3 1 0.54817600 0.73881700 0.75056500 1 Mg Mg4 1 0.00000000 0.50000000 0.00000000 1 Mg Mg5 1 0.50000000 0.50000000 0.50000000 1 Rh Rh6 1 0.50000000 0.00000000 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.52374000 0.83963500 0.24732000 1 O O9 1 0.02374000 0.16036500 0.25268000 1 O O10 1 0.47626000 0.16036500 0.75268000 1 O O11 1 0.97626000 0.83963500 0.74732000 1 O O12 1 0.79515900 0.66213700 0.54676900 1 O O13 1 0.29515900 0.33786300 0.95323100 1 O O14 1 0.20484100 0.33786300 0.45323100 1 O O15 1 0.70484100 0.66213700 0.04676900 1 O O16 1 0.21029400 0.75148600 0.04689800 1 O O17 1 0.71029400 0.24851400 0.45310200 1 O O18 1 0.78970600 0.24851400 0.95310200 1 O O19 1 0.28970600 0.75148600 0.54689800 1 " 10316,mp-10316,False,0.016663669123262004,-1.8663693862500006,1999,"# generated using pymatgen data_CeCdAsO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16320100 _cell_length_b 4.16320100 _cell_length_c 9.25481800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCdAsO _chemical_formula_sum 'Ce2 Cd2 As2 O2' _cell_volume 160.40675048 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.50000000 0.87479000 1 Ce Ce1 1 0.50000000 0.00000000 0.12521000 1 Cd Cd2 1 0.00000000 0.00000000 0.50000000 1 Cd Cd3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.50000000 0.00000000 0.70376000 1 As As5 1 0.00000000 0.50000000 0.29624000 1 O O6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.50000000 0.50000000 0.00000000 1 " 21069,mp-21069,False,0.0,-0.8267557155555553,1999,"# generated using pymatgen data_YSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31497200 _cell_length_b 7.01027600 _cell_length_c 7.18880600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSiRu _chemical_formula_sum 'Y4 Si4 Ru4' _cell_volume 217.45523257 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.75000000 0.01020500 0.18672800 1 Y Y1 1 0.25000000 0.48979500 0.68672800 1 Y Y2 1 0.75000000 0.51020500 0.31327200 1 Y Y3 1 0.25000000 0.98979500 0.81327200 1 Si Si4 1 0.25000000 0.30375400 0.10574900 1 Si Si5 1 0.25000000 0.80375400 0.39425100 1 Si Si6 1 0.75000000 0.69624600 0.89425100 1 Si Si7 1 0.75000000 0.19624600 0.60574900 1 Ru Ru8 1 0.25000000 0.65341100 0.06655100 1 Ru Ru9 1 0.25000000 0.15341100 0.43344900 1 Ru Ru10 1 0.75000000 0.84658900 0.56655100 1 Ru Ru11 1 0.75000000 0.34658900 0.93344900 1 " 19911,mp-19911,False,0.008163015476188473,-0.20168384166666695,1999,"# generated using pymatgen data_TmIn5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55962800 _cell_length_b 4.55962800 _cell_length_c 7.50994300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmIn5Co _chemical_formula_sum 'Tm1 In5 Co1' _cell_volume 156.13327327 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.50000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.69422500 1 In In3 1 0.00000000 0.50000000 0.30577500 1 In In4 1 0.50000000 0.00000000 0.30577500 1 In In5 1 0.00000000 0.50000000 0.69422500 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 " 558944,mp-558944,False,0.0,-1.1508715862320409,1999,"# generated using pymatgen data_Tl2Cu3(SeO3)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85234115 _cell_length_b 9.82928306 _cell_length_c 10.21161300 _cell_angle_alpha 67.86275388 _cell_angle_beta 82.13238435 _cell_angle_gamma 79.47687605 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Cu3(SeO3)6 _chemical_formula_sum 'Tl2 Cu3 Se6 O18' _cell_volume 442.31217239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.44685700 0.31580800 0.67790500 1 Tl Tl1 1 0.55314300 0.68419200 0.32209500 1 Cu Cu2 1 0.20603500 0.52993500 0.08652300 1 Cu Cu3 1 0.79396500 0.47006500 0.91347700 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Se Se5 1 0.62473300 0.78431300 0.96209500 1 Se Se6 1 0.91277600 0.92443900 0.34970900 1 Se Se7 1 0.08722400 0.07556100 0.65029100 1 Se Se8 1 0.31109600 0.64294000 0.67892200 1 Se Se9 1 0.68890400 0.35706000 0.32107800 1 Se Se10 1 0.37526700 0.21568700 0.03790500 1 O O11 1 0.90058000 0.64117600 0.95762900 1 O O12 1 0.57424700 0.57757200 0.57679600 1 O O13 1 0.26190100 0.14581000 0.92338800 1 O O14 1 0.97816200 0.03610600 0.17449100 1 O O15 1 0.09942000 0.35882400 0.04237100 1 O O16 1 0.42575300 0.42242800 0.42320400 1 O O17 1 0.87038400 0.50958900 0.26908100 1 O O18 1 0.37479700 0.69624500 0.09466100 1 O O19 1 0.73809900 0.85419000 0.07661200 1 O O20 1 0.48370200 0.61919200 0.82492000 1 O O21 1 0.43229200 0.10627800 0.63738700 1 O O22 1 0.51629800 0.38080800 0.17508000 1 O O23 1 0.92856800 0.25319900 0.63545200 1 O O24 1 0.56770800 0.89372200 0.36261300 1 O O25 1 0.07143200 0.74680100 0.36454800 1 O O26 1 0.02183800 0.96389400 0.82550900 1 O O27 1 0.12961600 0.49041100 0.73091900 1 O O28 1 0.62520300 0.30375500 0.90533900 1 " 10334,mp-10334,False,0.008715562142856736,-0.4749193585714287,1999,"# generated using pymatgen data_Pr(CdP)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32454850 _cell_length_b 4.32454850 _cell_length_c 21.24987000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000758 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(CdP)3 _chemical_formula_sum 'Pr2 Cd6 P6' _cell_volume 344.16636056 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.50000000 1 Pr Pr1 1 0.00000000 0.00000000 0.00000000 1 Cd Cd2 1 0.33333300 0.66666700 0.75000000 1 Cd Cd3 1 0.66666700 0.33333300 0.25000000 1 Cd Cd4 1 0.66666700 0.33333300 0.62649500 1 Cd Cd5 1 0.33333300 0.66666700 0.12649500 1 Cd Cd6 1 0.33333300 0.66666700 0.37350500 1 Cd Cd7 1 0.66666700 0.33333300 0.87350500 1 P P8 1 0.66666700 0.33333300 0.75000000 1 P P9 1 0.33333300 0.66666700 0.25000000 1 P P10 1 0.66666700 0.33333300 0.07768200 1 P P11 1 0.33333300 0.66666700 0.57768200 1 P P12 1 0.33333300 0.66666700 0.92231800 1 P P13 1 0.66666700 0.33333300 0.42231800 1 " 10347,mp-10347,False,0.02355284802825075,-3.3211999623706907,1999,"# generated using pymatgen data_CsCa2Ta3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95063400 _cell_length_b 3.95063400 _cell_length_c 15.51355200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCa2Ta3O10 _chemical_formula_sum 'Cs1 Ca2 Ta3 O10' _cell_volume 242.12790249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Ca Ca1 1 0.50000000 0.50000000 0.85189300 1 Ca Ca2 1 0.50000000 0.50000000 0.14810700 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Ta Ta4 1 0.00000000 0.00000000 0.27543800 1 Ta Ta5 1 0.00000000 0.00000000 0.72456200 1 O O6 1 0.00000000 0.00000000 0.60863500 1 O O7 1 0.00000000 0.00000000 0.39136500 1 O O8 1 0.50000000 0.00000000 0.75124800 1 O O9 1 0.00000000 0.50000000 0.75124800 1 O O10 1 0.50000000 0.00000000 0.24875200 1 O O11 1 0.00000000 0.50000000 0.24875200 1 O O12 1 0.00000000 0.50000000 0.00000000 1 O O13 1 0.50000000 0.00000000 0.00000000 1 O O14 1 0.00000000 0.00000000 0.12695800 1 O O15 1 0.00000000 0.00000000 0.87304200 1 " 10349,mp-10349,False,0.0385577817499998,-1.8644271953103448,1999,"# generated using pymatgen data_Na2SnTeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56400900 _cell_length_b 5.49467900 _cell_length_c 9.56176675 _cell_angle_alpha 54.91654410 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2SnTeO6 _chemical_formula_sum 'Na4 Sn2 Te2 O12' _cell_volume 239.21542863 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.04010800 0.25865000 0.74965400 1 Na Na1 1 0.54010800 0.74135000 0.75034600 1 Na Na2 1 0.45989200 0.25865000 0.24965400 1 Na Na3 1 0.95989200 0.74135000 0.25034600 1 Sn Sn4 1 0.50000000 0.50000000 0.50000000 1 Sn Sn5 1 0.00000000 0.50000000 0.00000000 1 Te Te6 1 0.50000000 0.00000000 0.00000000 1 Te Te7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.80436000 0.66489100 0.54591900 1 O O9 1 0.30436000 0.33510900 0.95408100 1 O O10 1 0.19564000 0.33510900 0.45408100 1 O O11 1 0.69564000 0.66489100 0.04591900 1 O O12 1 0.28757200 0.76035000 0.54829500 1 O O13 1 0.78757200 0.23965000 0.95170500 1 O O14 1 0.71242800 0.23965000 0.45170500 1 O O15 1 0.21242800 0.76035000 0.04829500 1 O O16 1 0.47282100 0.14972100 0.75904000 1 O O17 1 0.97282100 0.85027900 0.74096000 1 O O18 1 0.52717900 0.85027900 0.24096000 1 O O19 1 0.02717900 0.14972100 0.25904000 1 " 31292,mp-31292,False,0.0,-0.6733307311842105,1999,"# generated using pymatgen data_Rb2PdSe16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.96650400 _cell_length_b 12.96650400 _cell_length_c 7.07303400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PdSe16 _chemical_formula_sum 'Rb4 Pd2 Se32' _cell_volume 1189.19080480 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.00000000 0.00000000 1 Rb Rb1 1 0.00000000 0.50000000 0.00000000 1 Rb Rb2 1 0.50000000 0.50000000 0.50000000 1 Rb Rb3 1 0.00000000 0.00000000 0.50000000 1 Pd Pd4 1 0.00000000 0.00000000 0.00000000 1 Pd Pd5 1 0.50000000 0.50000000 0.00000000 1 Se Se6 1 0.19128200 0.42289500 0.58618300 1 Se Se7 1 0.80871800 0.57710500 0.58618300 1 Se Se8 1 0.57710500 0.19128200 0.41381700 1 Se Se9 1 0.42289500 0.80871800 0.41381700 1 Se Se10 1 0.30871800 0.92289500 0.58618300 1 Se Se11 1 0.07710500 0.30871800 0.41381700 1 Se Se12 1 0.81299800 0.96593900 0.96809000 1 Se Se13 1 0.03406100 0.81299800 0.03191000 1 Se Se14 1 0.96593900 0.18700200 0.03191000 1 Se Se15 1 0.18700200 0.03406100 0.96809000 1 Se Se16 1 0.53406100 0.68700200 0.03191000 1 Se Se17 1 0.46593900 0.31299800 0.03191000 1 Se Se18 1 0.68700200 0.46593900 0.96809000 1 Se Se19 1 0.31299800 0.53406100 0.96809000 1 Se Se20 1 0.78938100 0.20211900 0.12703600 1 Se Se21 1 0.79788100 0.78938100 0.87296400 1 Se Se22 1 0.20211900 0.21061900 0.87296400 1 Se Se23 1 0.21061900 0.79788100 0.12703600 1 Se Se24 1 0.29788100 0.71061900 0.87296400 1 Se Se25 1 0.70211900 0.28938100 0.87296400 1 Se Se26 1 0.71061900 0.70211900 0.12703600 1 Se Se27 1 0.28938100 0.29788100 0.12703600 1 Se Se28 1 0.91923300 0.30790700 0.58976300 1 Se Se29 1 0.69209300 0.91923300 0.41023700 1 Se Se30 1 0.30790700 0.08076700 0.41023700 1 Se Se31 1 0.08076700 0.69209300 0.58976300 1 Se Se32 1 0.19209300 0.58076700 0.41023700 1 Se Se33 1 0.80790700 0.41923300 0.41023700 1 Se Se34 1 0.58076700 0.80790700 0.58976300 1 Se Se35 1 0.41923300 0.19209300 0.58976300 1 Se Se36 1 0.69128200 0.07710500 0.58618300 1 Se Se37 1 0.92289500 0.69128200 0.41381700 1 " 31293,mp-31293,False,0.0,-0.5207931599999998,1999,"# generated using pymatgen data_Eu2Sn5Au2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65688200 _cell_length_b 9.58714900 _cell_length_c 10.52450640 _cell_angle_alpha 88.53196971 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Sn5Au2 _chemical_formula_sum 'Eu4 Sn10 Au4' _cell_volume 469.72521916 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.75000000 0.63982900 0.24707800 1 Eu Eu1 1 0.25000000 0.36017100 0.75292200 1 Eu Eu2 1 0.75000000 0.09900100 0.24713900 1 Eu Eu3 1 0.25000000 0.90099900 0.75286100 1 Sn Sn4 1 0.25000000 0.13560900 0.47681600 1 Sn Sn5 1 0.75000000 0.86439100 0.52318400 1 Sn Sn6 1 0.25000000 0.37115700 0.24263700 1 Sn Sn7 1 0.75000000 0.62884300 0.75736300 1 Sn Sn8 1 0.25000000 0.60544200 0.52088600 1 Sn Sn9 1 0.75000000 0.39455800 0.47911400 1 Sn Sn10 1 0.25000000 0.61400100 0.98352200 1 Sn Sn11 1 0.75000000 0.38599900 0.01647800 1 Sn Sn12 1 0.75000000 0.10621500 0.88694400 1 Sn Sn13 1 0.25000000 0.89378500 0.11305600 1 Au Au14 1 0.75000000 0.14555600 0.62740000 1 Au Au15 1 0.25000000 0.85444400 0.37260000 1 Au Au16 1 0.75000000 0.82064500 0.97182800 1 Au Au17 1 0.25000000 0.17935500 0.02817200 1 " 583646,mp-583646,False,0.0,-3.1339020887643674,1999,"# generated using pymatgen data_Na2Gd2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37159600 _cell_length_b 10.43595500 _cell_length_c 10.75874359 _cell_angle_alpha 62.10301829 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Gd2B2O7 _chemical_formula_sum 'Na8 Gd8 B8 O28' _cell_volume 632.25344780 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.44194800 0.24075900 0.52339800 1 Na Na1 1 0.94194800 0.25924100 0.47660200 1 Na Na2 1 0.77571700 0.45200000 0.61008500 1 Na Na3 1 0.05805200 0.74075900 0.52339800 1 Na Na4 1 0.27571700 0.04800000 0.38991500 1 Na Na5 1 0.72428300 0.95200000 0.61008500 1 Na Na6 1 0.22428300 0.54800000 0.38991500 1 Na Na7 1 0.55805200 0.75924100 0.47660200 1 Gd Gd8 1 0.95747600 0.31838800 0.98320800 1 Gd Gd9 1 0.41899600 0.58817800 0.81513900 1 Gd Gd10 1 0.54252400 0.81838800 0.98320800 1 Gd Gd11 1 0.91899600 0.91182200 0.18486100 1 Gd Gd12 1 0.04252400 0.68161200 0.01679200 1 Gd Gd13 1 0.45747600 0.18161200 0.01679200 1 Gd Gd14 1 0.58100400 0.41182200 0.18486100 1 Gd Gd15 1 0.08100400 0.08817800 0.81513900 1 B B16 1 0.24636000 0.42199400 0.68280000 1 B B17 1 0.15173500 0.34981400 0.20953900 1 B B18 1 0.84826500 0.65018600 0.79046100 1 B B19 1 0.25364000 0.92199400 0.68280000 1 B B20 1 0.34826500 0.84981400 0.20953900 1 B B21 1 0.65173500 0.15018600 0.79046100 1 B B22 1 0.75364000 0.57800600 0.31720000 1 B B23 1 0.74636000 0.07800600 0.31720000 1 O O24 1 0.37807000 0.59812400 0.02478400 1 O O25 1 0.73639200 0.63157300 0.16955300 1 O O26 1 0.45920100 0.08841800 0.84949800 1 O O27 1 0.25482200 0.26955000 0.15335500 1 O O28 1 0.35364200 0.84072500 0.62990900 1 O O29 1 0.85364200 0.65927500 0.37009100 1 O O30 1 0.87807000 0.90187600 0.97521600 1 O O31 1 0.82995100 0.94207300 0.39928300 1 O O32 1 0.23639200 0.86842700 0.83044700 1 O O33 1 0.75482200 0.23045000 0.84664500 1 O O34 1 0.75634200 0.63385100 0.68393700 1 O O35 1 0.12193000 0.09812400 0.02478400 1 O O36 1 0.62193000 0.40187600 0.97521600 1 O O37 1 0.24517800 0.76955000 0.15335500 1 O O38 1 0.64635800 0.15927500 0.37009100 1 O O39 1 0.74365800 0.13385100 0.68393700 1 O O40 1 0.76360800 0.13157300 0.16955300 1 O O41 1 0.54079900 0.91158200 0.15050200 1 O O42 1 0.24365800 0.36614900 0.31606300 1 O O43 1 0.17004900 0.05792700 0.60071700 1 O O44 1 0.95920100 0.41158200 0.15050200 1 O O45 1 0.25634200 0.86614900 0.31606300 1 O O46 1 0.04079900 0.58841800 0.84949800 1 O O47 1 0.32995100 0.55792700 0.60071700 1 O O48 1 0.67004900 0.44207300 0.39928300 1 O O49 1 0.74517800 0.73045000 0.84664500 1 O O50 1 0.14635800 0.34072500 0.62990900 1 O O51 1 0.26360800 0.36842700 0.83044700 1 " 558871,mp-558871,False,0.0,-2.7378691006944447,1999,"# generated using pymatgen data_SrVClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33427200 _cell_length_b 7.08569100 _cell_length_c 10.24580900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrVClO3 _chemical_formula_sum 'Sr4 V4 Cl4 O12' _cell_volume 387.26087456 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.90303700 0.81126400 1 Sr Sr1 1 0.75000000 0.59696300 0.31126400 1 Sr Sr2 1 0.25000000 0.09696300 0.18873600 1 Sr Sr3 1 0.25000000 0.40303700 0.68873600 1 V V4 1 0.75000000 0.05816800 0.46233400 1 V V5 1 0.75000000 0.44183200 0.96233400 1 V V6 1 0.25000000 0.55816800 0.03766600 1 V V7 1 0.25000000 0.94183200 0.53766600 1 Cl Cl8 1 0.25000000 0.43265800 0.39184900 1 Cl Cl9 1 0.25000000 0.06734200 0.89184900 1 Cl Cl10 1 0.75000000 0.93265800 0.10815100 1 Cl Cl11 1 0.75000000 0.56734200 0.60815100 1 O O12 1 0.75000000 0.26136400 0.86138100 1 O O13 1 0.00599800 0.90410600 0.40025800 1 O O14 1 0.49400200 0.90410600 0.40025800 1 O O15 1 0.99400200 0.09589400 0.59974200 1 O O16 1 0.75000000 0.23863600 0.36138100 1 O O17 1 0.25000000 0.73863600 0.13861900 1 O O18 1 0.49400200 0.59589400 0.90025800 1 O O19 1 0.50599800 0.09589400 0.59974200 1 O O20 1 0.00599800 0.59589400 0.90025800 1 O O21 1 0.25000000 0.76136400 0.63861900 1 O O22 1 0.99400200 0.40410600 0.09974200 1 O O23 1 0.50599800 0.40410600 0.09974200 1 " 31436,mp-31436,False,0.0,-0.7739735906249994,1999,"# generated using pymatgen data_TbGe2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.61454037 _cell_length_b 9.61454037 _cell_length_c 9.61454037 _cell_angle_alpha 153.90509439 _cell_angle_beta 125.39747386 _cell_angle_gamma 61.49001391 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGe2Pd _chemical_formula_sum 'Tb4 Ge8 Pd4' _cell_volume 316.38018057 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.74001700 0.50000000 0.24001700 1 Tb Tb1 1 0.25998300 0.50000000 0.75998300 1 Tb Tb2 1 0.70182100 0.70182100 0.00000000 1 Tb Tb3 1 0.29817900 0.29817900 0.00000000 1 Ge Ge4 1 0.34755200 0.69778800 0.64976400 1 Ge Ge5 1 0.65244800 0.30221200 0.35023600 1 Ge Ge6 1 0.95197700 0.30221200 0.64976400 1 Ge Ge7 1 0.04802300 0.69778800 0.35023600 1 Ge Ge8 1 0.57402400 0.07402400 0.50000000 1 Ge Ge9 1 0.92539500 0.92539500 0.00000000 1 Ge Ge10 1 0.07460500 0.07460500 0.00000000 1 Ge Ge11 1 0.42597600 0.92597600 0.50000000 1 Pd Pd12 1 0.60209800 0.85234600 0.74975200 1 Pd Pd13 1 0.89740600 0.14765400 0.74975200 1 Pd Pd14 1 0.39790200 0.14765400 0.25024800 1 Pd Pd15 1 0.10259400 0.85234600 0.25024800 1 " 19897,mp-19897,False,0.0,-2.7175559199999997,1999,"# generated using pymatgen data_Eu2TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38573320 _cell_length_b 7.38573320 _cell_length_c 7.38573320 _cell_angle_alpha 148.29627828 _cell_angle_beta 148.29627828 _cell_angle_gamma 45.44818905 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2TeO2 _chemical_formula_sum 'Eu2 Te1 O2' _cell_volume 110.90587302 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.66841300 0.66841300 0.00000000 1 Eu Eu1 1 0.33158700 0.33158700 0.00000000 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.75000000 0.25000000 0.50000000 1 O O4 1 0.25000000 0.75000000 0.50000000 1 " 607369,mp-607369,False,0.1859665706666611,-0.09724982150000017,1999,"# generated using pymatgen data_Zn5B3Ir7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82277500 _cell_length_b 11.46564300 _cell_length_c 12.24320100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn5B3Ir7 _chemical_formula_sum 'Zn10 B6 Ir14' _cell_volume 396.25034847 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.93681000 0.15726300 1 Zn Zn1 1 0.50000000 0.56319000 0.15726300 1 Zn Zn2 1 0.50000000 0.36569300 0.63927000 1 Zn Zn3 1 0.50000000 0.13430700 0.63927000 1 Zn Zn4 1 0.50000000 0.06319000 0.84273700 1 Zn Zn5 1 0.50000000 0.43681000 0.84273700 1 Zn Zn6 1 0.50000000 0.75000000 0.03426600 1 Zn Zn7 1 0.50000000 0.86569300 0.36073000 1 Zn Zn8 1 0.50000000 0.63430700 0.36073000 1 Zn Zn9 1 0.50000000 0.25000000 0.96573400 1 B B10 1 0.50000000 0.88081000 0.58887800 1 B B11 1 0.50000000 0.38081000 0.41112200 1 B B12 1 0.50000000 0.25000000 0.22629700 1 B B13 1 0.50000000 0.11919000 0.41112200 1 B B14 1 0.50000000 0.61919000 0.58887800 1 B B15 1 0.50000000 0.75000000 0.77370300 1 Ir Ir16 1 0.00000000 0.59349100 0.94246200 1 Ir Ir17 1 0.00000000 0.88681800 0.72424000 1 Ir Ir18 1 0.00000000 0.90650900 0.94246200 1 Ir Ir19 1 0.00000000 0.25000000 0.47541600 1 Ir Ir20 1 0.00000000 0.25000000 0.78436300 1 Ir Ir21 1 0.00000000 0.40650900 0.05753800 1 Ir Ir22 1 0.00000000 0.61318200 0.72424000 1 Ir Ir23 1 0.00000000 0.11318200 0.27576000 1 Ir Ir24 1 0.00000000 0.38681800 0.27576000 1 Ir Ir25 1 0.00000000 0.00000000 0.50000000 1 Ir Ir26 1 0.00000000 0.75000000 0.52458400 1 Ir Ir27 1 0.00000000 0.75000000 0.21563700 1 Ir Ir28 1 0.00000000 0.09349100 0.05753800 1 Ir Ir29 1 0.00000000 0.50000000 0.50000000 1 " 600232,mp-600232,False,0.05470624156249837,-0.1110998104166671,1999,"# generated using pymatgen data_NpNiSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49507700 _cell_length_b 7.18648400 _cell_length_c 7.42084600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpNiSn _chemical_formula_sum 'Np4 Ni4 Sn4' _cell_volume 239.72151714 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.75000000 0.97647900 0.18492400 1 Np Np1 1 0.75000000 0.47647900 0.31507600 1 Np Np2 1 0.25000000 0.52352100 0.68492400 1 Np Np3 1 0.25000000 0.02352100 0.81507600 1 Ni Ni4 1 0.75000000 0.20082100 0.58506300 1 Ni Ni5 1 0.25000000 0.29917900 0.08506300 1 Ni Ni6 1 0.25000000 0.79917900 0.41493700 1 Ni Ni7 1 0.75000000 0.70082100 0.91493700 1 Sn Sn8 1 0.75000000 0.32325600 0.91134600 1 Sn Sn9 1 0.25000000 0.67674400 0.08865400 1 Sn Sn10 1 0.25000000 0.17674400 0.41134600 1 Sn Sn11 1 0.75000000 0.82325600 0.58865400 1 " 10344,mp-10344,False,0.0,-3.3558744005000007,1999,"# generated using pymatgen data_Ba2PrNbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15465400 _cell_length_b 6.18161700 _cell_length_c 10.63137520 _cell_angle_alpha 54.84412525 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2PrNbO6 _chemical_formula_sum 'Ba4 Pr2 Nb2 O12' _cell_volume 330.69680647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.51512800 0.75667200 0.74887400 1 Ba Ba1 1 0.98487200 0.75667200 0.24887400 1 Ba Ba2 1 0.01512800 0.24332800 0.75112600 1 Ba Ba3 1 0.48487200 0.24332800 0.25112600 1 Pr Pr4 1 0.50000000 0.50000000 0.50000000 1 Pr Pr5 1 0.00000000 0.50000000 0.00000000 1 Nb Nb6 1 0.50000000 0.00000000 0.00000000 1 Nb Nb7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.99044000 0.70559900 0.72933000 1 O O9 1 0.49044000 0.29440100 0.77067000 1 O O10 1 0.00956000 0.29440100 0.27067000 1 O O11 1 0.50956000 0.70559900 0.22933000 1 O O12 1 0.78727800 0.21318000 0.53441600 1 O O13 1 0.28727800 0.78682000 0.96558400 1 O O14 1 0.21272200 0.78682000 0.46558400 1 O O15 1 0.71272200 0.21318000 0.03441600 1 O O16 1 0.24857500 0.17371100 0.03562400 1 O O17 1 0.74857500 0.82628900 0.46437600 1 O O18 1 0.75142500 0.82628900 0.96437600 1 O O19 1 0.25142500 0.17371100 0.53562400 1 " 607139,mp-607139,False,0.0,-0.7487870794444452,1999,"# generated using pymatgen data_ZrSnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40926190 _cell_length_b 7.40926190 _cell_length_c 7.39809500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999911 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSnIr _chemical_formula_sum 'Zr6 Sn6 Ir6' _cell_volume 351.72272737 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.40587600 0.02040800 0.25000000 1 Zr Zr1 1 0.59412400 0.61453300 0.75000000 1 Zr Zr2 1 0.61453300 0.59412400 0.25000000 1 Zr Zr3 1 0.97959200 0.38546700 0.25000000 1 Zr Zr4 1 0.02040800 0.40587600 0.75000000 1 Zr Zr5 1 0.38546700 0.97959200 0.75000000 1 Sn Sn6 1 0.27047300 0.27047300 0.50000000 1 Sn Sn7 1 0.27047300 0.27047300 0.00000000 1 Sn Sn8 1 0.72952700 0.00000000 0.00000000 1 Sn Sn9 1 0.00000000 0.72952700 0.50000000 1 Sn Sn10 1 0.72952700 0.00000000 0.50000000 1 Sn Sn11 1 0.00000000 0.72952700 0.00000000 1 Ir Ir12 1 0.66666700 0.33333300 0.53747500 1 Ir Ir13 1 0.66666700 0.33333300 0.96252500 1 Ir Ir14 1 0.33333300 0.66666700 0.03747500 1 Ir Ir15 1 0.33333300 0.66666700 0.46252500 1 Ir Ir16 1 0.00000000 0.00000000 0.75000000 1 Ir Ir17 1 0.00000000 0.00000000 0.25000000 1 " 1077563,mp-1077563,False,0.7339257088888882,0.42558342999999965,1999,"# generated using pymatgen data_CoTeMo _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79229800 _cell_length_b 4.83085700 _cell_length_c 5.88399200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTeMo _chemical_formula_sum 'Co2 Te2 Mo2' _cell_volume 107.79502375 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.50000000 0.25109300 1 Co Co1 1 0.50000000 0.00000000 0.74890700 1 Te Te2 1 0.50000000 0.50000000 0.95160900 1 Te Te3 1 0.00000000 0.00000000 0.04839100 1 Mo Mo4 1 0.50000000 0.50000000 0.50020900 1 Mo Mo5 1 0.00000000 0.00000000 0.49979100 1 " 1190397,mp-1190397,False,0.03673313777777665,-0.22063027851851855,1999,"# generated using pymatgen data_Zr5In3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83705737 _cell_length_b 8.83705737 _cell_length_c 5.98611600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5In3Ag _chemical_formula_sum 'Zr10 In6 Ag2' _cell_volume 404.84719062 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.70677400 0.70677400 0.75000000 1 Zr Zr1 1 0.29322600 0.00000000 0.75000000 1 Zr Zr2 1 0.00000000 0.29322600 0.75000000 1 Zr Zr3 1 0.29322600 0.29322600 0.25000000 1 Zr Zr4 1 0.70677400 0.00000000 0.25000000 1 Zr Zr5 1 0.00000000 0.70677400 0.25000000 1 Zr Zr6 1 0.66666700 0.33333300 0.00000000 1 Zr Zr7 1 0.33333300 0.66666700 0.00000000 1 Zr Zr8 1 0.33333300 0.66666700 0.50000000 1 Zr Zr9 1 0.66666700 0.33333300 0.50000000 1 In In10 1 0.36840600 0.36840600 0.75000000 1 In In11 1 0.63159400 0.00000000 0.75000000 1 In In12 1 0.00000000 0.63159400 0.75000000 1 In In13 1 0.63159400 0.63159400 0.25000000 1 In In14 1 0.36840600 0.00000000 0.25000000 1 In In15 1 0.00000000 0.36840600 0.25000000 1 Ag Ag16 1 0.00000000 0.00000000 0.00000000 1 Ag Ag17 1 0.00000000 0.00000000 0.50000000 1 " 11069,mp-11069,False,0.0,-0.5724032972222225,1999,"# generated using pymatgen data_YbAgSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82074197 _cell_length_b 4.82074197 _cell_length_c 10.88897100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999956 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAgSn _chemical_formula_sum 'Yb3 Ag3 Sn3' _cell_volume 219.15190363 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.66666700 0.33333300 0.00000000 1 Yb Yb1 1 0.66666700 0.33333300 0.66779600 1 Yb Yb2 1 0.66666700 0.33333300 0.33220400 1 Ag Ag3 1 0.00000000 0.00000000 0.80604700 1 Ag Ag4 1 0.00000000 0.00000000 0.19395300 1 Ag Ag5 1 0.33333300 0.66666700 0.50000000 1 Sn Sn6 1 0.33333300 0.66666700 0.85463700 1 Sn Sn7 1 0.00000000 0.00000000 0.50000000 1 Sn Sn8 1 0.33333300 0.66666700 0.14536300 1 " 21024,mp-21024,False,0.0,-0.5967904029166666,1999,"# generated using pymatgen data_SrIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94885729 _cell_length_b 5.94885729 _cell_length_c 8.01838300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.43907015 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn2Pd _chemical_formula_sum 'Sr2 In4 Pd2' _cell_volume 202.60460800 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.93924800 0.06075200 0.75000000 1 Sr Sr1 1 0.06075200 0.93924800 0.25000000 1 In In2 1 0.65161700 0.34838300 0.94562700 1 In In3 1 0.34838300 0.65161700 0.05437300 1 In In4 1 0.34838300 0.65161700 0.44562700 1 In In5 1 0.65161700 0.34838300 0.55437300 1 Pd Pd6 1 0.21996500 0.78003500 0.75000000 1 Pd Pd7 1 0.78003500 0.21996500 0.25000000 1 " 601253,mp-601253,False,0.0,-0.9753994397222228,1999,"# generated using pymatgen data_ZrGaPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20971942 _cell_length_b 7.20971942 _cell_length_c 7.14947400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999464 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGaPt _chemical_formula_sum 'Zr6 Ga6 Pt6' _cell_volume 321.84107717 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.38675700 0.40848300 0.75000000 1 Zr Zr1 1 0.02172600 0.61324300 0.75000000 1 Zr Zr2 1 0.59151700 0.97827400 0.75000000 1 Zr Zr3 1 0.61324300 0.02172600 0.25000000 1 Zr Zr4 1 0.97827400 0.59151700 0.25000000 1 Zr Zr5 1 0.40848300 0.38675700 0.25000000 1 Ga Ga6 1 0.26731600 0.00000000 0.00000000 1 Ga Ga7 1 0.73268400 0.73268400 0.00000000 1 Ga Ga8 1 0.00000000 0.26731600 0.00000000 1 Ga Ga9 1 0.73268400 0.73268400 0.50000000 1 Ga Ga10 1 0.26731600 0.00000000 0.50000000 1 Ga Ga11 1 0.00000000 0.26731600 0.50000000 1 Pt Pt12 1 0.66666700 0.33333300 0.96942500 1 Pt Pt13 1 0.00000000 0.00000000 0.75000000 1 Pt Pt14 1 0.66666700 0.33333300 0.53057500 1 Pt Pt15 1 0.33333300 0.66666700 0.46942500 1 Pt Pt16 1 0.33333300 0.66666700 0.03057500 1 Pt Pt17 1 0.00000000 0.00000000 0.25000000 1 " 1200940,mp-1200940,False,1.3682448588043474,0.08454689913043383,1999,"# generated using pymatgen data_Mo6N2Cl14O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.65813065 _cell_length_b 12.65813065 _cell_length_c 9.29547305 _cell_angle_alpha 71.62770261 _cell_angle_beta 71.62770261 _cell_angle_gamma 76.78892538 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo6N2Cl14O _chemical_formula_sum 'Mo12 N4 Cl28 O2' _cell_volume 1327.56091560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.51862100 0.06942300 0.14511300 1 Mo Mo1 1 0.93057700 0.48137900 0.35488700 1 Mo Mo2 1 0.48137900 0.93057700 0.85488700 1 Mo Mo3 1 0.06942300 0.51862100 0.64511300 1 Mo Mo4 1 0.67795900 0.93883200 0.94256600 1 Mo Mo5 1 0.06116800 0.32204100 0.55743400 1 Mo Mo6 1 0.32204100 0.06116800 0.05743400 1 Mo Mo7 1 0.93883200 0.67795900 0.44256600 1 Mo Mo8 1 0.46964000 0.84288100 0.18490000 1 Mo Mo9 1 0.15711900 0.53036000 0.31510000 1 Mo Mo10 1 0.53036000 0.15711900 0.81510000 1 Mo Mo11 1 0.84288100 0.46964000 0.68490000 1 N N12 1 0.00000000 0.00000000 0.00000000 1 N N13 1 0.00000000 0.00000000 0.50000000 1 N N14 1 0.82582500 0.17417500 0.25000000 1 N N15 1 0.17417500 0.82582500 0.75000000 1 Cl Cl16 1 0.34640300 0.98278800 0.33743700 1 Cl Cl17 1 0.01721200 0.65359700 0.16256300 1 Cl Cl18 1 0.65359700 0.01721200 0.66256300 1 Cl Cl19 1 0.98278800 0.34640300 0.83743700 1 Cl Cl20 1 0.39332200 0.24360400 0.02825700 1 Cl Cl21 1 0.75639600 0.60667800 0.47174300 1 Cl Cl22 1 0.60667800 0.75639600 0.97174300 1 Cl Cl23 1 0.24360400 0.39332200 0.52825700 1 Cl Cl24 1 0.63803400 0.88389300 0.24348100 1 Cl Cl25 1 0.11610700 0.36196600 0.25651900 1 Cl Cl26 1 0.36196600 0.11610700 0.75651900 1 Cl Cl27 1 0.88389300 0.63803400 0.74348100 1 Cl Cl28 1 0.69226600 0.13903100 0.93495400 1 Cl Cl29 1 0.86096900 0.30773400 0.56504600 1 Cl Cl30 1 0.30773400 0.86096900 0.06504600 1 Cl Cl31 1 0.13903100 0.69226600 0.43495400 1 Cl Cl32 1 0.44093600 0.67162800 0.38464900 1 Cl Cl33 1 0.32837200 0.55906400 0.11535100 1 Cl Cl34 1 0.55906400 0.32837200 0.61535100 1 Cl Cl35 1 0.67162800 0.44093600 0.88464900 1 Cl Cl36 1 0.54148200 0.15970000 0.31822700 1 Cl Cl37 1 0.84030000 0.45851800 0.18177300 1 Cl Cl38 1 0.45851800 0.84030000 0.68177300 1 Cl Cl39 1 0.15970000 0.54148200 0.81822700 1 Cl Cl40 1 0.87560700 0.87238100 0.87578300 1 Cl Cl41 1 0.12761900 0.12439300 0.62421700 1 Cl Cl42 1 0.12439300 0.12761900 0.12421700 1 Cl Cl43 1 0.87238100 0.87560700 0.37578300 1 O O44 1 0.44961800 0.55038200 0.75000000 1 O O45 1 0.55038200 0.44961800 0.25000000 1 " 10434,mp-10434,False,0.0,-1.148287654333333,1999,"# generated using pymatgen data_K2UTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08409825 _cell_length_b 8.08409825 _cell_length_c 8.67535966 _cell_angle_alpha 80.94061262 _cell_angle_beta 80.94061262 _cell_angle_gamma 120.03446964 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2UTe3 _chemical_formula_sum 'K4 U2 Te6' _cell_volume 465.82874104 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.34525800 0.65474200 0.50000000 1 K K1 1 0.65474200 0.34525800 0.50000000 1 K K2 1 0.00000000 0.00000000 0.50000000 1 K K3 1 0.50000000 0.50000000 0.00000000 1 U U4 1 0.16798400 0.83201600 0.00000000 1 U U5 1 0.83201600 0.16798400 0.00000000 1 Te Te6 1 0.79909000 0.79909000 0.20996900 1 Te Te7 1 0.42713200 0.05510000 0.21328900 1 Te Te8 1 0.05510000 0.42713200 0.21328900 1 Te Te9 1 0.57286800 0.94490000 0.78671100 1 Te Te10 1 0.94490000 0.57286800 0.78671100 1 Te Te11 1 0.20091000 0.20091000 0.79003100 1 " 1191005,mp-1191005,False,0.4583146745454547,-0.6181863061363638,1999,"# generated using pymatgen data_LaBr3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95792400 _cell_length_b 7.62667087 _cell_length_c 7.97220483 _cell_angle_alpha 83.96742581 _cell_angle_beta 74.98027024 _cell_angle_gamma 89.21936135 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBr3O7 _chemical_formula_sum 'La2 Br6 O14' _cell_volume 406.29504823 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.19020200 0.72714600 0.23281200 1 La La1 1 0.80979800 0.27285400 0.76718800 1 Br Br2 1 0.65639100 0.49201600 0.24332300 1 Br Br3 1 0.34360900 0.50798400 0.75667700 1 Br Br4 1 0.69519600 0.95684100 0.28597700 1 Br Br5 1 0.30480400 0.04315900 0.71402300 1 Br Br6 1 0.17353200 0.21171300 0.29516400 1 Br Br7 1 0.82646800 0.78828700 0.70483600 1 O O8 1 0.46630700 0.92534800 0.98844900 1 O O9 1 0.53369300 0.07465200 0.01155100 1 O O10 1 0.47432400 0.82264000 0.32735200 1 O O11 1 0.52567600 0.17736000 0.67264800 1 O O12 1 0.28215300 0.61387300 0.94169700 1 O O13 1 0.71784700 0.38612700 0.05830300 1 O O14 1 0.30418300 0.44112900 0.30412200 1 O O15 1 0.69581700 0.55887100 0.69587800 1 O O16 1 0.06157200 0.03821800 0.20523500 1 O O17 1 0.93842800 0.96178200 0.79476500 1 O O18 1 0.87494700 0.59392400 0.24819700 1 O O19 1 0.12505300 0.40607600 0.75180300 1 O O20 1 0.03377900 0.75781600 0.53842000 1 O O21 1 0.96622100 0.24218400 0.46158000 1 " 1200662,mp-1200662,False,0.2086727395833332,-1.262522762604167,1999,"# generated using pymatgen data_HgSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.13894100 _cell_length_b 5.17799200 _cell_length_c 11.64841731 _cell_angle_alpha 78.73364263 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSO4 _chemical_formula_sum 'Hg8 S8 O32' _cell_volume 836.36227817 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.13605000 0.79038600 0.10291200 1 Hg Hg1 1 0.63605000 0.20961400 0.39708800 1 Hg Hg2 1 0.86395000 0.20961400 0.89708800 1 Hg Hg3 1 0.36395000 0.79038600 0.60291200 1 Hg Hg4 1 0.13789000 0.84261800 0.31974800 1 Hg Hg5 1 0.63789000 0.15738200 0.18025200 1 Hg Hg6 1 0.86211000 0.15738200 0.68025200 1 Hg Hg7 1 0.36211000 0.84261800 0.81974800 1 S S8 1 0.11317300 0.48630900 0.87702900 1 S S9 1 0.61317300 0.51369100 0.62297100 1 S S10 1 0.88682700 0.51369100 0.12297100 1 S S11 1 0.38682700 0.48630900 0.37702900 1 S S12 1 0.12718100 0.15912100 0.53584000 1 S S13 1 0.62718100 0.84087900 0.96416000 1 S S14 1 0.87281900 0.84087900 0.46416000 1 S S15 1 0.37281900 0.15912100 0.03584000 1 O O16 1 0.07540600 0.28234000 0.97243100 1 O O17 1 0.57540600 0.71766000 0.52756900 1 O O18 1 0.92459400 0.71766000 0.02756900 1 O O19 1 0.42459400 0.28234000 0.47243100 1 O O20 1 0.19348100 0.39311100 0.81362900 1 O O21 1 0.69348100 0.60688900 0.68637100 1 O O22 1 0.80651900 0.60688900 0.18637100 1 O O23 1 0.30651900 0.39311100 0.31362900 1 O O24 1 0.14719700 0.72509800 0.92226900 1 O O25 1 0.64719700 0.27490200 0.57773100 1 O O26 1 0.85280300 0.27490200 0.07773100 1 O O27 1 0.35280300 0.72509800 0.42226900 1 O O28 1 0.03938100 0.56553800 0.78569400 1 O O29 1 0.53938100 0.43446200 0.71430600 1 O O30 1 0.96061900 0.43446200 0.21430600 1 O O31 1 0.46061900 0.56553800 0.28569400 1 O O32 1 0.09107100 0.34534400 0.43375900 1 O O33 1 0.59107100 0.65465600 0.06624100 1 O O34 1 0.90892900 0.65465600 0.56624100 1 O O35 1 0.40892900 0.34534400 0.93375900 1 O O36 1 0.05667300 0.09035700 0.63172200 1 O O37 1 0.55667300 0.90964300 0.86827800 1 O O38 1 0.94332700 0.90964300 0.36827800 1 O O39 1 0.44332700 0.09035700 0.13172200 1 O O40 1 0.16154600 0.90891800 0.49977000 1 O O41 1 0.66154600 0.09108200 0.00023000 1 O O42 1 0.83845400 0.09108200 0.50023000 1 O O43 1 0.33845400 0.90891800 0.99977000 1 O O44 1 0.20661400 0.26794900 0.59603700 1 O O45 1 0.70661400 0.73205100 0.90396300 1 O O46 1 0.79338600 0.73205100 0.40396300 1 O O47 1 0.29338600 0.26794900 0.09603700 1 " 19942,mp-19942,False,3.8551249999407844e-05,-1.7516827845052074,1999,"# generated using pymatgen data_BaGdAuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49363218 _cell_length_b 7.49363218 _cell_length_c 10.84506800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.81103471 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGdAuSe3 _chemical_formula_sum 'Ba2 Gd2 Au2 Se6' _cell_volume 333.36764736 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75217500 0.24782500 0.25000000 1 Ba Ba1 1 0.24782500 0.75217500 0.75000000 1 Gd Gd2 1 0.00000000 0.00000000 0.50000000 1 Gd Gd3 1 0.00000000 0.00000000 0.00000000 1 Au Au4 1 0.53525800 0.46474200 0.75000000 1 Au Au5 1 0.46474200 0.53525800 0.25000000 1 Se Se6 1 0.07894500 0.92105500 0.25000000 1 Se Se7 1 0.92105500 0.07894500 0.75000000 1 Se Se8 1 0.63793000 0.36207000 0.55090300 1 Se Se9 1 0.63793000 0.36207000 0.94909700 1 Se Se10 1 0.36207000 0.63793000 0.05090300 1 Se Se11 1 0.36207000 0.63793000 0.44909700 1 " 5051,mp-5051,False,0.0,-0.3650246114285705,1999,"# generated using pymatgen data_Ho2Mo2C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08534743 _cell_length_b 6.08534743 _cell_length_c 5.71005662 _cell_angle_alpha 68.71994079 _cell_angle_beta 68.71994079 _cell_angle_gamma 31.84883456 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Mo2C3 _chemical_formula_sum 'Ho2 Mo2 C3' _cell_volume 103.32714492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.38971100 0.38971100 0.82576700 1 Ho Ho1 1 0.61028900 0.61028900 0.17423300 1 Mo Mo2 1 0.15702600 0.15702600 0.67391300 1 Mo Mo3 1 0.84297400 0.84297400 0.32608700 1 C C4 1 0.75195800 0.75195800 0.73446400 1 C C5 1 0.24804200 0.24804200 0.26553600 1 C C6 1 0.00000000 0.00000000 0.00000000 1 " 10343,mp-10343,False,0.0,-0.5701258538333335,1999,"# generated using pymatgen data_Sc2BC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84220838 _cell_length_b 5.84220838 _cell_length_c 5.84220838 _cell_angle_alpha 146.78094378 _cell_angle_beta 146.78094378 _cell_angle_gamma 47.68824054 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2BC2 _chemical_formula_sum 'Sc2 B1 C2' _cell_volume 59.60942217 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.65239900 0.65239900 0.00000000 1 Sc Sc1 1 0.34760100 0.34760100 0.00000000 1 B B2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.86124400 0.86124400 0.00000000 1 C C4 1 0.13875600 0.13875600 0.00000000 1 " 10436,mp-10436,False,0.019254723999998724,-0.3521618459999999,1999,"# generated using pymatgen data_Tb(AlSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21858991 _cell_length_b 4.21858991 _cell_length_c 6.59080900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999853 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(AlSi)2 _chemical_formula_sum 'Tb1 Al2 Si2' _cell_volume 101.57901158 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.35545200 1 Al Al2 1 0.33333300 0.66666700 0.64454800 1 Si Si3 1 0.66666700 0.33333300 0.73937400 1 Si Si4 1 0.33333300 0.66666700 0.26062600 1 " 10437,mp-10437,False,0.03751695649999931,-1.0369736029374998,1999,"# generated using pymatgen data_Ba(CuSe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19758226 _cell_length_b 7.19758226 _cell_length_c 7.19758226 _cell_angle_alpha 147.11963124 _cell_angle_beta 147.11963124 _cell_angle_gamma 47.18668124 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CuSe)2 _chemical_formula_sum 'Ba1 Cu2 Se2' _cell_volume 109.47774125 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.75000000 0.25000000 0.50000000 1 Cu Cu2 1 0.25000000 0.75000000 0.50000000 1 Se Se3 1 0.63713500 0.63713500 0.00000000 1 Se Se4 1 0.36286500 0.36286500 0.00000000 1 " 10443,mp-10443,False,0.0,-0.7496323099999996,1999,"# generated using pymatgen data_YbSiAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65179027 _cell_length_b 5.65179027 _cell_length_c 5.65179027 _cell_angle_alpha 133.48652729 _cell_angle_beta 103.20031002 _cell_angle_gamma 94.78746733 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbSiAu _chemical_formula_sum 'Yb2 Si2 Au2' _cell_volume 119.89650154 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.29339800 0.29339800 0.00000000 1 Yb Yb1 1 0.86393800 0.36393800 0.50000000 1 Si Si2 1 0.47965600 0.66008100 0.81957500 1 Si Si3 1 0.84050600 0.66008100 0.18042500 1 Au Au4 1 0.26656600 0.99215100 0.27441500 1 Au Au5 1 0.71773600 0.99215100 0.72558500 1 " 31491,mp-31491,False,0.0,-0.8287212790000005,1999,"# generated using pymatgen data_Sm(GePd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94258571 _cell_length_b 5.94258571 _cell_length_c 5.94258571 _cell_angle_alpha 137.33280134 _cell_angle_beta 137.33280134 _cell_angle_gamma 61.92639648 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm(GePd)2 _chemical_formula_sum 'Sm1 Ge2 Pd2' _cell_volume 95.26621926 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 0.62149400 0.62149400 0.00000000 1 Ge Ge2 1 0.37850600 0.37850600 0.00000000 1 Pd Pd3 1 0.25000000 0.75000000 0.50000000 1 Pd Pd4 1 0.75000000 0.25000000 0.50000000 1 " 31476,mp-31476,False,0.4550253181060606,0.3264341367672425,1999,"# generated using pymatgen data_CsHC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.15915705 _cell_length_b 9.15915705 _cell_length_c 9.15915752 _cell_angle_alpha 109.14910609 _cell_angle_beta 109.14910609 _cell_angle_gamma 109.14909931 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHC2 _chemical_formula_sum 'Cs6 H6 C12' _cell_volume 598.43638973 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.38274200 0.73503400 0.25803900 1 Cs Cs1 1 0.73503400 0.25803900 0.38274200 1 Cs Cs2 1 0.25803900 0.38274200 0.73503400 1 Cs Cs3 1 0.75803900 0.23503400 0.88274200 1 Cs Cs4 1 0.23503400 0.88274200 0.75803900 1 Cs Cs5 1 0.88274200 0.75803900 0.23503400 1 H H6 1 0.79397300 0.64535900 0.81095300 1 H H7 1 0.64535900 0.81095300 0.79397300 1 H H8 1 0.81095300 0.79397300 0.64535900 1 H H9 1 0.31095300 0.14535900 0.29397300 1 H H10 1 0.14535900 0.29397300 0.31095300 1 H H11 1 0.29397300 0.31095300 0.14535900 1 C C12 1 0.39965300 0.33233700 0.11322700 1 C C13 1 0.11322700 0.39965300 0.33233700 1 C C14 1 0.33233700 0.11322700 0.39965300 1 C C15 1 0.83233700 0.89965300 0.61322700 1 C C16 1 0.61322700 0.83233700 0.89965300 1 C C17 1 0.89965300 0.61322700 0.83233700 1 C C18 1 0.52124900 0.35923600 0.07519900 1 C C19 1 0.07519900 0.52124900 0.35923600 1 C C20 1 0.35923600 0.07519900 0.52124900 1 C C21 1 0.85923600 0.02124900 0.57519900 1 C C22 1 0.57519900 0.85923600 0.02124900 1 C C23 1 0.02124900 0.57519900 0.85923600 1 " 614565,mp-614565,False,0.28562952687499976,-0.40864464666666694,1999,"# generated using pymatgen data_CuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79710555 _cell_length_b 5.90767254 _cell_length_c 3.88212220 _cell_angle_alpha 85.28443591 _cell_angle_beta 60.02039757 _cell_angle_gamma 34.69516652 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuO2 _chemical_formula_sum 'Cu1 O2' _cell_volume 57.29775734 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.50000000 1 O O1 1 0.10212000 0.10212000 0.89788000 1 O O2 1 0.89788000 0.89788000 0.10212000 1 " 31475,mp-31475,False,0.0,-0.9036648551351357,1999,"# generated using pymatgen data_Er4(Al8Pt3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52154700 _cell_length_b 7.52208882 _cell_length_c 13.14464750 _cell_angle_alpha 84.59438385 _cell_angle_beta 100.96226753 _cell_angle_gamma 119.82536843 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er4(Al8Pt3)3 _chemical_formula_sum 'Er4 Al24 Pt9' _cell_volume 633.41563719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.73274000 0.99901600 0.19229200 1 Er Er1 1 0.26726000 0.00098400 0.80770800 1 Er Er2 1 0.06235600 0.66819400 0.19222300 1 Er Er3 1 0.93764400 0.33180600 0.80777700 1 Al Al4 1 0.80756800 0.86913500 0.81546000 1 Al Al5 1 0.19243200 0.13086500 0.18454000 1 Al Al6 1 0.98219300 0.66593700 0.94400500 1 Al Al7 1 0.01780700 0.33406300 0.05599500 1 Al Al8 1 0.39786600 0.66371900 0.81684100 1 Al Al9 1 0.60213400 0.33628100 0.18315900 1 Al Al10 1 0.88272800 0.66523000 0.67114300 1 Al Al11 1 0.11727200 0.33477000 0.32885700 1 Al Al12 1 0.60289700 0.45784500 0.81627400 1 Al Al13 1 0.39710300 0.54215500 0.18372600 1 Al Al14 1 0.22993500 0.33968700 0.66970400 1 Al Al15 1 0.77006500 0.66031300 0.33029600 1 Al Al16 1 0.85308200 0.33306900 0.55884300 1 Al Al17 1 0.18560800 0.99909000 0.55883600 1 Al Al18 1 0.81439200 0.00091000 0.44116400 1 Al Al19 1 0.35262000 0.99909400 0.05603600 1 Al Al20 1 0.64738000 0.00090600 0.94396400 1 Al Al21 1 0.55608500 0.99371200 0.67137900 1 Al Al22 1 0.44391500 0.00628800 0.32862100 1 Al Al23 1 0.52082800 0.66718800 0.56170500 1 Al Al24 1 0.47917200 0.33281200 0.43829500 1 Al Al25 1 0.68380600 0.66835900 0.04738800 1 Al Al26 1 0.31619400 0.33164100 0.95261200 1 Al Al27 1 0.14691800 0.66693100 0.44115700 1 Pt Pt28 1 0.32842000 0.67134200 0.00007600 1 Pt Pt29 1 0.54569200 0.32458700 0.63738100 1 Pt Pt30 1 0.45430800 0.67541300 0.36261900 1 Pt Pt31 1 0.88804900 0.00850600 0.63901600 1 Pt Pt32 1 0.11195100 0.99149400 0.36098400 1 Pt Pt33 1 0.67158000 0.32865800 0.99992400 1 Pt Pt34 1 0.20408800 0.66661000 0.63901600 1 Pt Pt35 1 0.79591200 0.33339000 0.36098400 1 Pt Pt36 1 0.00000000 0.00000000 0.00000000 1 " 10335,mp-10335,False,0.01840281850000025,-2.1591698729999997,1999,"# generated using pymatgen data_Ba2CuTeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99000420 _cell_length_b 5.99000420 _cell_length_c 5.99000420 _cell_angle_alpha 123.73879442 _cell_angle_beta 123.73879442 _cell_angle_gamma 83.63768864 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CuTeO6 _chemical_formula_sum 'Ba2 Cu1 Te1 O6' _cell_volume 142.42273272 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.75000000 0.50000000 1 Ba Ba1 1 0.75000000 0.25000000 0.50000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.25906600 0.24210300 0.50116900 1 O O5 1 0.75789700 0.25906600 0.01696200 1 O O6 1 0.24210300 0.74093400 0.98303800 1 O O7 1 0.74093400 0.75789700 0.49883100 1 O O8 1 0.71738300 0.71738300 0.00000000 1 O O9 1 0.28261700 0.28261700 0.00000000 1 " 10336,mp-10336,False,0.0,-1.4585539169444448,1999,"# generated using pymatgen data_BaYCuTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81701882 _cell_length_b 7.81701882 _cell_length_c 11.44982600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.98225376 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYCuTe3 _chemical_formula_sum 'Ba2 Y2 Cu2 Te6' _cell_volume 381.23874406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75062100 0.24937900 0.25000000 1 Ba Ba1 1 0.24937900 0.75062100 0.75000000 1 Y Y2 1 0.00000000 0.00000000 0.50000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 Cu Cu4 1 0.53246600 0.46753400 0.75000000 1 Cu Cu5 1 0.46753400 0.53246600 0.25000000 1 Te Te6 1 0.63637700 0.36362300 0.93877600 1 Te Te7 1 0.07030400 0.92969600 0.25000000 1 Te Te8 1 0.36362300 0.63637700 0.43877600 1 Te Te9 1 0.36362300 0.63637700 0.06122400 1 Te Te10 1 0.63637700 0.36362300 0.56122400 1 Te Te11 1 0.92969600 0.07030400 0.75000000 1 " 19959,mp-19959,False,0.0,-0.6979762161111106,1999,"# generated using pymatgen data_LuTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00991300 _cell_length_b 4.00991300 _cell_length_c 7.51118600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTiGe _chemical_formula_sum 'Lu2 Ti2 Ge2' _cell_volume 120.77538120 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.34191400 1 Lu Lu1 1 0.50000000 0.00000000 0.65808600 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.25292200 1 Ge Ge5 1 0.00000000 0.50000000 0.74707800 1 " 19873,mp-19873,False,0.0,-0.8075892049999993,1999,"# generated using pymatgen data_DySiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34137600 _cell_length_b 7.00278500 _cell_length_c 7.10908600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySiRu _chemical_formula_sum 'Dy4 Si4 Ru4' _cell_volume 216.12846145 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.25000000 0.98598400 0.81337500 1 Dy Dy1 1 0.75000000 0.01401600 0.18662500 1 Dy Dy2 1 0.25000000 0.48598400 0.68662500 1 Dy Dy3 1 0.75000000 0.51401600 0.31337500 1 Si Si4 1 0.25000000 0.30425100 0.10612000 1 Si Si5 1 0.75000000 0.69574900 0.89388000 1 Si Si6 1 0.25000000 0.80425100 0.39388000 1 Si Si7 1 0.75000000 0.19574900 0.60612000 1 Ru Ru8 1 0.75000000 0.84704200 0.56733400 1 Ru Ru9 1 0.25000000 0.15295800 0.43266600 1 Ru Ru10 1 0.75000000 0.34704200 0.93266600 1 Ru Ru11 1 0.25000000 0.65295800 0.06733400 1 " 10442,mp-10442,False,0.0,-0.3732431964285721,1999,"# generated using pymatgen data_Eu(Cu2As)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03743005 _cell_length_b 8.03743005 _cell_length_c 8.03743034 _cell_angle_alpha 30.06291096 _cell_angle_beta 30.06291096 _cell_angle_gamma 30.06291295 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(Cu2As)2 _chemical_formula_sum 'Eu1 Cu4 As2' _cell_volume 115.42737674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.43899400 0.43899400 0.43899400 1 Cu Cu2 1 0.14569600 0.14569600 0.14569600 1 Cu Cu3 1 0.56100600 0.56100600 0.56100600 1 Cu Cu4 1 0.85430400 0.85430400 0.85430400 1 As As5 1 0.25232800 0.25232800 0.25232800 1 As As6 1 0.74767200 0.74767200 0.74767200 1 " 571454,mp-571454,False,0.4872205850000002,0.37633910499999956,1999,"# generated using pymatgen data_LiAgC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84160566 _cell_length_b 3.84160566 _cell_length_c 5.35559600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999422 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAgC2 _chemical_formula_sum 'Li1 Ag1 C2' _cell_volume 68.44851519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Ag Ag1 1 0.66666700 0.33333300 0.00000000 1 C C2 1 0.66666700 0.33333300 0.61662300 1 C C3 1 0.66666700 0.33333300 0.38337700 1 " 10337,mp-10337,False,0.0,-1.4733355055555553,1999,"# generated using pymatgen data_BaYAgTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92681292 _cell_length_b 7.92681292 _cell_length_c 11.53464700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.72434546 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYAgTe3 _chemical_formula_sum 'Ba2 Y2 Ag2 Te6' _cell_volume 397.65904184 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75623000 0.24377000 0.25000000 1 Ba Ba1 1 0.24377000 0.75623000 0.75000000 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.50000000 1 Ag Ag4 1 0.46869000 0.53131000 0.25000000 1 Ag Ag5 1 0.53131000 0.46869000 0.75000000 1 Te Te6 1 0.63811300 0.36188700 0.94928300 1 Te Te7 1 0.08009600 0.91990400 0.25000000 1 Te Te8 1 0.36188700 0.63811300 0.44928300 1 Te Te9 1 0.36188700 0.63811300 0.05071700 1 Te Te10 1 0.63811300 0.36188700 0.55071700 1 Te Te11 1 0.91990400 0.08009600 0.75000000 1 " 10339,mp-10339,False,0.007797432928564163,-3.1810348963333333,1999,"# generated using pymatgen data_SrNbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75165400 _cell_length_b 5.75490600 _cell_length_c 8.19662000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNbO3 _chemical_formula_sum 'Sr4 Nb4 O12' _cell_volume 271.30999177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00026200 0.98253000 0.75000000 1 Sr Sr1 1 0.49973800 0.48253000 0.75000000 1 Sr Sr2 1 0.50026200 0.51747000 0.25000000 1 Sr Sr3 1 0.99973800 0.01747000 0.25000000 1 Nb Nb4 1 0.50000000 0.00000000 0.50000000 1 Nb Nb5 1 0.00000000 0.50000000 0.00000000 1 Nb Nb6 1 0.00000000 0.50000000 0.50000000 1 Nb Nb7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.71892700 0.28088200 0.48110200 1 O O9 1 0.78107300 0.78088200 0.01889800 1 O O10 1 0.21892700 0.21911800 0.51889800 1 O O11 1 0.28107300 0.71911800 0.98110200 1 O O12 1 0.28107300 0.71911800 0.51889800 1 O O13 1 0.21892700 0.21911800 0.98110200 1 O O14 1 0.78107300 0.78088200 0.48110200 1 O O15 1 0.71892700 0.28088200 0.01889800 1 O O16 1 0.03769200 0.49428700 0.25000000 1 O O17 1 0.46230800 0.99428700 0.25000000 1 O O18 1 0.53769200 0.00571300 0.75000000 1 O O19 1 0.96230800 0.50571300 0.75000000 1 " 10441,mp-10441,False,0.02837754571428519,-0.3381019195238097,1999,"# generated using pymatgen data_Sr(Cu2As)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22732940 _cell_length_b 8.22732940 _cell_length_c 8.22732982 _cell_angle_alpha 29.57040448 _cell_angle_beta 29.57040448 _cell_angle_gamma 29.57040519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(Cu2As)2 _chemical_formula_sum 'Sr1 Cu4 As2' _cell_volume 120.05775457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.44007400 0.44007400 0.44007400 1 Cu Cu2 1 0.14448400 0.14448400 0.14448400 1 Cu Cu3 1 0.55992600 0.55992600 0.55992600 1 Cu Cu4 1 0.85551600 0.85551600 0.85551600 1 As As5 1 0.24853500 0.24853500 0.24853500 1 As As6 1 0.75146500 0.75146500 0.75146500 1 " 1189765,mp-1189765,False,0.03610621979166595,-0.2328013672222219,1999,"# generated using pymatgen data_Zr5In3Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83926162 _cell_length_b 8.83926162 _cell_length_c 5.97542200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999713 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5In3Cu _chemical_formula_sum 'Zr10 In6 Cu2' _cell_volume 404.32556479 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.73014500 0.73014500 0.25000000 1 Zr Zr1 1 0.26985500 0.00000000 0.25000000 1 Zr Zr2 1 0.00000000 0.26985500 0.25000000 1 Zr Zr3 1 0.26985500 0.26985500 0.75000000 1 Zr Zr4 1 0.73014500 0.00000000 0.75000000 1 Zr Zr5 1 0.00000000 0.73014500 0.75000000 1 Zr Zr6 1 0.66666700 0.33333300 0.50000000 1 Zr Zr7 1 0.33333300 0.66666700 0.50000000 1 Zr Zr8 1 0.33333300 0.66666700 0.00000000 1 Zr Zr9 1 0.66666700 0.33333300 0.00000000 1 In In10 1 0.37812800 0.37812800 0.25000000 1 In In11 1 0.62187200 0.00000000 0.25000000 1 In In12 1 0.00000000 0.62187200 0.25000000 1 In In13 1 0.62187200 0.62187200 0.75000000 1 In In14 1 0.37812800 0.00000000 0.75000000 1 In In15 1 0.00000000 0.37812800 0.75000000 1 Cu Cu16 1 0.00000000 0.00000000 0.50000000 1 Cu Cu17 1 0.00000000 0.00000000 0.00000000 1 " 31474,mp-31474,False,0.004523490370370142,-0.21567046333333334,1999,"# generated using pymatgen data_Rb2Hg7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23903594 _cell_length_b 7.23903594 _cell_length_c 6.79869600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999941 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Hg7 _chemical_formula_sum 'Rb2 Hg7' _cell_volume 308.54443778 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33333300 0.66666700 0.84778100 1 Rb Rb1 1 0.66666700 0.33333300 0.15221900 1 Hg Hg2 1 0.17995200 0.35990300 0.33715200 1 Hg Hg3 1 0.64009700 0.82004800 0.33715200 1 Hg Hg4 1 0.17995200 0.82004800 0.33715200 1 Hg Hg5 1 0.82004800 0.64009700 0.66284800 1 Hg Hg6 1 0.82004800 0.17995200 0.66284800 1 Hg Hg7 1 0.35990300 0.17995200 0.66284800 1 Hg Hg8 1 0.00000000 0.00000000 0.00000000 1 " 10340,mp-10340,False,0.0,-1.950415887310345,1999,"# generated using pymatgen data_Na2GeTeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18405360 _cell_length_b 5.18405360 _cell_length_c 10.82241000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999493 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2GeTeO6 _chemical_formula_sum 'Na4 Ge2 Te2 O12' _cell_volume 251.87995306 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66666700 0.33333300 0.95960000 1 Na Na1 1 0.66666700 0.33333300 0.54040000 1 Na Na2 1 0.33333300 0.66666700 0.45960000 1 Na Na3 1 0.33333300 0.66666700 0.04040000 1 Ge Ge4 1 0.33333300 0.66666700 0.75000000 1 Ge Ge5 1 0.66666700 0.33333300 0.25000000 1 Te Te6 1 0.00000000 0.00000000 0.25000000 1 Te Te7 1 0.00000000 0.00000000 0.75000000 1 O O8 1 0.94473600 0.66122700 0.14797600 1 O O9 1 0.33877300 0.28351000 0.14797600 1 O O10 1 0.71649000 0.05526400 0.14797600 1 O O11 1 0.33877300 0.05526400 0.35202400 1 O O12 1 0.71649000 0.66122700 0.35202400 1 O O13 1 0.94473600 0.28351000 0.35202400 1 O O14 1 0.05526400 0.33877300 0.85202400 1 O O15 1 0.66122700 0.71649000 0.85202400 1 O O16 1 0.05526400 0.71649000 0.64797600 1 O O17 1 0.28351000 0.33877300 0.64797600 1 O O18 1 0.66122700 0.94473600 0.64797600 1 O O19 1 0.28351000 0.94473600 0.85202400 1 " 10440,mp-10440,False,0.016190547159092183,-0.726685736666667,1999,"# generated using pymatgen data_Mg(P2Rh3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11157112 _cell_length_b 7.11157112 _cell_length_c 3.54038100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(P2Rh3)2 _chemical_formula_sum 'Mg1 P4 Rh6' _cell_volume 155.06428620 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.81223000 0.18777000 0.50000000 1 P P2 1 0.37554000 0.18777000 0.50000000 1 P P3 1 0.33333300 0.66666700 0.00000000 1 P P4 1 0.81223000 0.62446000 0.50000000 1 Rh Rh5 1 0.19128800 0.80871200 0.50000000 1 Rh Rh6 1 0.19128800 0.38257700 0.50000000 1 Rh Rh7 1 0.53429700 0.06859500 0.00000000 1 Rh Rh8 1 0.93140500 0.46570300 0.00000000 1 Rh Rh9 1 0.53429700 0.46570300 0.00000000 1 Rh Rh10 1 0.61742300 0.80871200 0.50000000 1 " 10341,mp-10341,False,0.0,-2.27352379462963,1999,"# generated using pymatgen data_SrGeTeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14922778 _cell_length_b 5.14922778 _cell_length_c 5.49372000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999713 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGeTeO6 _chemical_formula_sum 'Sr1 Ge1 Te1 O6' _cell_volume 126.14829113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33333300 0.66666700 0.00000000 1 Ge Ge1 1 0.00000000 0.00000000 0.50000000 1 Te Te2 1 0.66666700 0.33333300 0.50000000 1 O O3 1 0.71590600 0.04554300 0.69943400 1 O O4 1 0.95445700 0.67036300 0.69943400 1 O O5 1 0.32963700 0.28409400 0.69943400 1 O O6 1 0.71590600 0.67036300 0.30056600 1 O O7 1 0.32963700 0.04554300 0.30056600 1 O O8 1 0.95445700 0.28409400 0.30056600 1 " 31473,mp-31473,False,0.0,-0.21461143677777775,1999,"# generated using pymatgen data_K2Hg7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14331006 _cell_length_b 7.14331006 _cell_length_c 6.55712600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000058 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Hg7 _chemical_formula_sum 'K2 Hg7' _cell_volume 289.76315474 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33333300 0.66666700 0.84113800 1 K K1 1 0.66666700 0.33333300 0.15886200 1 Hg Hg2 1 0.18204900 0.36409900 0.33250600 1 Hg Hg3 1 0.63590100 0.81795100 0.33250600 1 Hg Hg4 1 0.18204900 0.81795100 0.33250600 1 Hg Hg5 1 0.81795100 0.63590100 0.66749400 1 Hg Hg6 1 0.81795100 0.18204900 0.66749400 1 Hg Hg7 1 0.36409900 0.18204900 0.66749400 1 Hg Hg8 1 0.00000000 0.00000000 0.00000000 1 " 10342,mp-10342,False,0.0,-3.6835766128947367,1999,"# generated using pymatgen data_Tm6ReO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38700862 _cell_length_b 6.38700862 _cell_length_c 6.38700861 _cell_angle_alpha 98.81782821 _cell_angle_beta 98.81782821 _cell_angle_gamma 98.81782828 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm6ReO12 _chemical_formula_sum 'Tm6 Re1 O12' _cell_volume 250.22366669 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.68252300 0.85611000 0.38997500 1 Tm Tm1 1 0.38997500 0.68252300 0.85611000 1 Tm Tm2 1 0.85611000 0.38997500 0.68252300 1 Tm Tm3 1 0.31747700 0.14389000 0.61002500 1 Tm Tm4 1 0.61002500 0.31747700 0.14389000 1 Tm Tm5 1 0.14389000 0.61002500 0.31747700 1 Re Re6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.43019200 0.58993700 0.17734200 1 O O8 1 0.17734200 0.43019200 0.58993700 1 O O9 1 0.58993700 0.17734200 0.43019200 1 O O10 1 0.56980800 0.41006300 0.82265800 1 O O11 1 0.82265800 0.56980800 0.41006300 1 O O12 1 0.41006300 0.82265800 0.56980800 1 O O13 1 0.92230700 0.03843700 0.70153600 1 O O14 1 0.96156300 0.29846400 0.07769300 1 O O15 1 0.29846400 0.07769300 0.96156300 1 O O16 1 0.07769300 0.96156300 0.29846400 1 O O17 1 0.03843700 0.70153600 0.92230700 1 O O18 1 0.70153600 0.92230700 0.03843700 1 " 1190900,mp-1190900,False,0.0039527966666668135,-2.8520833949999997,1999,"# generated using pymatgen data_BaZn2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63947604 _cell_length_b 7.63947604 _cell_length_c 6.82476300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.03067470 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZn2Si2O7 _chemical_formula_sum 'Ba2 Zn4 Si4 O14' _cell_volume 348.26113844 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.26021800 0.26021800 0.62284000 1 Ba Ba1 1 0.73978200 0.73978200 0.12284000 1 Zn Zn2 1 0.72538400 0.27307700 0.37635400 1 Zn Zn3 1 0.27307700 0.72538400 0.37635400 1 Zn Zn4 1 0.27461600 0.72692300 0.87635400 1 Zn Zn5 1 0.72692300 0.27461600 0.87635400 1 Si Si6 1 0.31704400 0.08422000 0.12156300 1 Si Si7 1 0.08422000 0.31704400 0.12156300 1 Si Si8 1 0.68295600 0.91578000 0.62156300 1 Si Si9 1 0.91578000 0.68295600 0.62156300 1 O O10 1 0.10675800 0.10675800 0.11985800 1 O O11 1 0.89324200 0.89324200 0.61985800 1 O O12 1 0.44159400 0.19106400 0.31873100 1 O O13 1 0.19106400 0.44159400 0.31873100 1 O O14 1 0.55840600 0.80893600 0.81873100 1 O O15 1 0.80893600 0.55840600 0.81873100 1 O O16 1 0.43758000 0.17631500 0.91807000 1 O O17 1 0.17631500 0.43758000 0.91807000 1 O O18 1 0.56242000 0.82368500 0.41807000 1 O O19 1 0.82368500 0.56242000 0.41807000 1 O O20 1 0.22845600 0.83780000 0.12593300 1 O O21 1 0.83780000 0.22845600 0.12593300 1 O O22 1 0.77154400 0.16220000 0.62593300 1 O O23 1 0.16220000 0.77154400 0.62593300 1 " 31472,mp-31472,False,0.0,-0.21402321968749996,1999,"# generated using pymatgen data_Rb5Hg19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.27602596 _cell_length_b 10.27602596 _cell_length_c 10.27602596 _cell_angle_alpha 106.51107963 _cell_angle_beta 106.51107963 _cell_angle_gamma 115.56904754 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb5Hg19 _chemical_formula_sum 'Rb5 Hg19' _cell_volume 828.15079546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.00000000 1 Rb Rb1 1 0.67588800 0.12034000 0.79622900 1 Rb Rb2 1 0.87966000 0.67588800 0.55554800 1 Rb Rb3 1 0.12034000 0.32411200 0.44445200 1 Rb Rb4 1 0.32411200 0.87966000 0.20377100 1 Hg Hg5 1 0.47274400 0.65450700 0.40817800 1 Hg Hg6 1 0.24632800 0.06456600 0.59182200 1 Hg Hg7 1 0.06456600 0.47274400 0.81823700 1 Hg Hg8 1 0.75000000 0.25000000 0.50000000 1 Hg Hg9 1 0.25000000 0.75000000 0.50000000 1 Hg Hg10 1 0.29337300 0.04066200 0.90649200 1 Hg Hg11 1 0.38688000 0.29337300 0.25271100 1 Hg Hg12 1 0.04066200 0.13417000 0.74728900 1 Hg Hg13 1 0.13417000 0.38688000 0.09350800 1 Hg Hg14 1 0.70662700 0.95933800 0.09350800 1 Hg Hg15 1 0.61312000 0.70662700 0.74728900 1 Hg Hg16 1 0.95933800 0.86583000 0.25271100 1 Hg Hg17 1 0.86583000 0.61312000 0.90649200 1 Hg Hg18 1 0.00000000 0.00000000 0.00000000 1 Hg Hg19 1 0.65450700 0.24632800 0.18176300 1 Hg Hg20 1 0.93543400 0.52725600 0.18176300 1 Hg Hg21 1 0.75367200 0.93543400 0.40817800 1 Hg Hg22 1 0.52725600 0.34549300 0.59182200 1 Hg Hg23 1 0.34549300 0.75367200 0.81823700 1 " 10333,mp-10333,False,0.0,-0.5872042871428574,1999,"# generated using pymatgen data_Pr(ZnP)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06253071 _cell_length_b 4.06253071 _cell_length_c 20.17518200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001151 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(ZnP)3 _chemical_formula_sum 'Pr2 Zn6 P6' _cell_volume 288.36420892 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.50000000 1 Pr Pr1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.33333300 0.66666700 0.75000000 1 Zn Zn3 1 0.66666700 0.33333300 0.25000000 1 Zn Zn4 1 0.66666700 0.33333300 0.62986300 1 Zn Zn5 1 0.33333300 0.66666700 0.12986300 1 Zn Zn6 1 0.33333300 0.66666700 0.37013700 1 Zn Zn7 1 0.66666700 0.33333300 0.87013700 1 P P8 1 0.66666700 0.33333300 0.75000000 1 P P9 1 0.33333300 0.66666700 0.25000000 1 P P10 1 0.66666700 0.33333300 0.08831000 1 P P11 1 0.33333300 0.66666700 0.58831000 1 P P12 1 0.33333300 0.66666700 0.91169000 1 P P13 1 0.66666700 0.33333300 0.41169000 1 " 559063,mp-559063,False,0.5081269232352952,-1.77798760556457,1999,"# generated using pymatgen data_CsBC3NO2F9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53144000 _cell_length_b 7.91308216 _cell_length_c 9.90901527 _cell_angle_alpha 91.58531479 _cell_angle_beta 97.23224871 _cell_angle_gamma 91.72358296 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBC3NO2F9 _chemical_formula_sum 'Cs2 B2 C6 N2 O4 F18' _cell_volume 507.57583771 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.99032600 0.26391500 0.80463100 1 Cs Cs1 1 0.00967400 0.73608500 0.19536900 1 B B2 1 0.61762800 0.23586800 0.25531200 1 B B3 1 0.38237200 0.76413200 0.74468800 1 C C4 1 0.25457700 0.69028900 0.60072200 1 C C5 1 0.74542300 0.30971100 0.39927800 1 C C6 1 0.56922500 0.63883500 0.80076500 1 C C7 1 0.43077500 0.36116500 0.19923500 1 C C8 1 0.47556500 0.95703900 0.72808200 1 C C9 1 0.52443500 0.04296100 0.27191800 1 N N10 1 0.22010900 0.76788600 0.85388200 1 N N11 1 0.77989100 0.23211400 0.14611800 1 O O12 1 0.14021700 0.90266000 0.88331900 1 O O13 1 0.17600800 0.63251200 0.90716900 1 O O14 1 0.82399200 0.36748800 0.09283100 1 O O15 1 0.85978300 0.09734000 0.11668100 1 F F16 1 0.08446400 0.78249300 0.55656900 1 F F17 1 0.37269900 0.68766800 0.49564600 1 F F18 1 0.63589400 0.96153800 0.65065700 1 F F19 1 0.55377600 0.03617900 0.85087500 1 F F20 1 0.62730100 0.31233200 0.50435400 1 F F21 1 0.48844100 0.52924300 0.19187200 1 F F22 1 0.51155900 0.47075700 0.80812800 1 F F23 1 0.36410600 0.03846200 0.34934300 1 F F24 1 0.34178200 0.31254900 0.06929000 1 F F25 1 0.72818100 0.63890600 0.72197200 1 F F26 1 0.27181900 0.36109400 0.27802800 1 F F27 1 0.65821800 0.68745100 0.93071000 1 F F28 1 0.82060100 0.47359400 0.39125900 1 F F29 1 0.66708400 0.93438700 0.33268300 1 F F30 1 0.44622400 0.96382100 0.14912500 1 F F31 1 0.91553600 0.21750700 0.44343100 1 F F32 1 0.33291600 0.06561300 0.66731700 1 F F33 1 0.17939900 0.52640600 0.60874100 1 " 1192710,mp-1192710,False,1.1052693273214298,0.4585421899999998,1999,"# generated using pymatgen data_Ni(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69394700 _cell_length_b 5.20935200 _cell_length_c 11.60330188 _cell_angle_alpha 68.30896660 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni(ClO2)2 _chemical_formula_sum 'Ni4 Cl8 O16' _cell_volume 432.13476988 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.66365300 0.72436700 0.76018000 1 Ni Ni1 1 0.83634700 0.72436700 0.26018000 1 Ni Ni2 1 0.33634700 0.27563300 0.23982000 1 Ni Ni3 1 0.16365300 0.27563300 0.73982000 1 Cl Cl4 1 0.87694600 0.79310900 0.61842400 1 Cl Cl5 1 0.62305400 0.79310900 0.11842400 1 Cl Cl6 1 0.12305400 0.20689100 0.38157600 1 Cl Cl7 1 0.37694600 0.20689100 0.88157600 1 Cl Cl8 1 0.82126900 0.43759600 0.92221600 1 Cl Cl9 1 0.67873100 0.43759600 0.42221600 1 Cl Cl10 1 0.17873100 0.56240400 0.07778400 1 Cl Cl11 1 0.32126900 0.56240400 0.57778400 1 O O12 1 0.73575800 0.02670800 0.79762200 1 O O13 1 0.76424200 0.02670800 0.29762200 1 O O14 1 0.26424200 0.97329200 0.20237800 1 O O15 1 0.23575800 0.97329200 0.70237800 1 O O16 1 0.58942600 0.42431000 0.71992100 1 O O17 1 0.91057400 0.42431000 0.21992100 1 O O18 1 0.41057400 0.57569000 0.28007900 1 O O19 1 0.08942600 0.57569000 0.78007900 1 O O20 1 0.51220500 0.94753500 0.64478400 1 O O21 1 0.98779500 0.94753500 0.14478400 1 O O22 1 0.48779500 0.05246500 0.35521600 1 O O23 1 0.01220500 0.05246500 0.85521600 1 O O24 1 0.46507200 0.68938500 0.85371500 1 O O25 1 0.03492800 0.68938500 0.35371500 1 O O26 1 0.53492800 0.31061500 0.14628500 1 O O27 1 0.96507200 0.31061500 0.64628500 1 " 10293,mp-10293,False,0.14683456111111148,0.08043910333333315,1999,"# generated using pymatgen data_BaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51420418 _cell_length_b 4.51420418 _cell_length_c 8.34073337 _cell_angle_alpha 72.95703278 _cell_angle_beta 72.95703278 _cell_angle_gamma 63.89416461 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaC2 _chemical_formula_sum 'Ba2 C4' _cell_volume 143.23446743 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.18979000 0.81021000 0.25000000 1 Ba Ba1 1 0.81021000 0.18979000 0.75000000 1 C C2 1 0.41402800 0.10672200 0.44552700 1 C C3 1 0.89327800 0.58597200 0.05447300 1 C C4 1 0.10672200 0.41402800 0.94552700 1 C C5 1 0.58597200 0.89327800 0.55447300 1 " 262,mp-262,False,0.0,-0.06039435143428245,1999,"# generated using pymatgen data_Na3B20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.77146814 _cell_length_b 9.77146814 _cell_length_c 4.14890800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.14757816 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3B20 _chemical_formula_sum 'Na3 B20' _cell_volume 220.67444901 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.36447700 0.63552300 0.00000000 1 Na Na1 1 0.63552300 0.36447700 0.00000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 B B3 1 0.74403100 0.25596900 0.50000000 1 B B4 1 0.25596900 0.74403100 0.50000000 1 B B5 1 0.43132200 0.02640600 0.50000000 1 B B6 1 0.17402100 0.82597900 0.20806700 1 B B7 1 0.82597900 0.17402100 0.20806700 1 B B8 1 0.82597900 0.17402100 0.79193300 1 B B9 1 0.17402100 0.82597900 0.79193300 1 B B10 1 0.50000000 0.50000000 0.20165200 1 B B11 1 0.50000000 0.50000000 0.79834800 1 B B12 1 0.70232800 0.60808700 0.50000000 1 B B13 1 0.29767200 0.39191300 0.50000000 1 B B14 1 0.60808700 0.70232800 0.50000000 1 B B15 1 0.39191300 0.29767200 0.50000000 1 B B16 1 0.96529500 0.73464300 0.50000000 1 B B17 1 0.03470500 0.26535700 0.50000000 1 B B18 1 0.73464300 0.96529500 0.50000000 1 B B19 1 0.26535700 0.03470500 0.50000000 1 B B20 1 0.97359400 0.56867800 0.50000000 1 B B21 1 0.02640600 0.43132200 0.50000000 1 B B22 1 0.56867800 0.97359400 0.50000000 1 " 1194078,mp-1194078,False,0.028610236333333816,-2.5802551717528734,1999,"# generated using pymatgen data_CsNiF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10916741 _cell_length_b 6.10916741 _cell_length_c 14.71554900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999359 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNiF3 _chemical_formula_sum 'Cs6 Ni6 F18' _cell_volume 475.63212641 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.25000000 1 Cs Cs1 1 0.00000000 0.00000000 0.75000000 1 Cs Cs2 1 0.33333300 0.66666700 0.40603400 1 Cs Cs3 1 0.66666700 0.33333300 0.59396600 1 Cs Cs4 1 0.66666700 0.33333300 0.90603400 1 Cs Cs5 1 0.33333300 0.66666700 0.09396600 1 Ni Ni6 1 0.00000000 0.00000000 0.50000000 1 Ni Ni7 1 0.00000000 0.00000000 0.00000000 1 Ni Ni8 1 0.33333300 0.66666700 0.65361000 1 Ni Ni9 1 0.66666700 0.33333300 0.34639000 1 Ni Ni10 1 0.66666700 0.33333300 0.15361000 1 Ni Ni11 1 0.33333300 0.66666700 0.84639000 1 F F12 1 0.52446900 0.47553100 0.25000000 1 F F13 1 0.52446900 0.04893700 0.25000000 1 F F14 1 0.95106300 0.47553100 0.25000000 1 F F15 1 0.47553100 0.52446900 0.75000000 1 F F16 1 0.47553100 0.95106300 0.75000000 1 F F17 1 0.04893700 0.52446900 0.75000000 1 F F18 1 0.83439800 0.16560200 0.42092200 1 F F19 1 0.83439800 0.66879500 0.42092200 1 F F20 1 0.33120500 0.16560200 0.42092200 1 F F21 1 0.16560200 0.83439800 0.57907800 1 F F22 1 0.16560200 0.33120500 0.57907800 1 F F23 1 0.66879500 0.83439800 0.57907800 1 F F24 1 0.16560200 0.83439800 0.92092200 1 F F25 1 0.16560200 0.33120500 0.92092200 1 F F26 1 0.66879500 0.83439800 0.92092200 1 F F27 1 0.83439800 0.16560200 0.07907800 1 F F28 1 0.83439800 0.66879500 0.07907800 1 F F29 1 0.33120500 0.16560200 0.07907800 1 " 1194099,mp-1194099,False,0.40411782339285907,-1.2626912885714288,1999,"# generated using pymatgen data_BeAsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82611200 _cell_length_b 8.88331300 _cell_length_c 9.22132700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeAsO5 _chemical_formula_sum 'Be4 As4 O20' _cell_volume 395.33547215 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.62075100 0.29297100 0.45931000 1 Be Be1 1 0.37924900 0.79297100 0.54069000 1 Be Be2 1 0.62075100 0.79297100 0.04069000 1 Be Be3 1 0.37924900 0.29297100 0.95931000 1 As As4 1 0.89334900 0.97201900 0.45682500 1 As As5 1 0.10665100 0.47201900 0.54317500 1 As As6 1 0.89334900 0.47201900 0.04317500 1 As As7 1 0.10665100 0.97201900 0.95682500 1 O O8 1 0.50568200 0.19369900 0.32208600 1 O O9 1 0.49431800 0.69369900 0.67791400 1 O O10 1 0.50568200 0.69369900 0.17791400 1 O O11 1 0.49431800 0.19369900 0.82208600 1 O O12 1 0.64956700 0.83346200 0.44900000 1 O O13 1 0.35043300 0.33346200 0.55100000 1 O O14 1 0.64956700 0.33346200 0.05100000 1 O O15 1 0.35043300 0.83346200 0.94900000 1 O O16 1 0.06227100 0.98905700 0.29170100 1 O O17 1 0.93772900 0.48905700 0.70829900 1 O O18 1 0.06227100 0.48905700 0.20829900 1 O O19 1 0.93772900 0.98905700 0.79170100 1 O O20 1 0.16707200 0.92903100 0.57036200 1 O O21 1 0.83292800 0.42903100 0.42963800 1 O O22 1 0.16707200 0.42903100 0.92963800 1 O O23 1 0.83292800 0.92903100 0.07036200 1 O O24 1 0.76097300 0.13966000 0.52033900 1 O O25 1 0.23902700 0.63966000 0.47966100 1 O O26 1 0.76097300 0.63966000 0.97966100 1 O O27 1 0.23902700 0.13966000 0.02033900 1 " 5919,mp-5919,False,0.0,-0.652063261111112,1999,"# generated using pymatgen data_SmTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10820900 _cell_length_b 4.10820900 _cell_length_c 7.86622300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTiGe _chemical_formula_sum 'Sm2 Ti2 Ge2' _cell_volume 132.76124408 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.34457400 1 Sm Sm1 1 0.50000000 0.00000000 0.65542600 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.23283200 1 Ge Ge5 1 0.00000000 0.50000000 0.76716800 1 " 554177,mp-554177,False,0.006530788000006282,-2.67683861375,1999,"# generated using pymatgen data_La4Cu3MoO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.94717900 _cell_length_b 6.93994600 _cell_length_c 7.99152664 _cell_angle_alpha 89.92077627 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Cu3MoO12 _chemical_formula_sum 'La8 Cu6 Mo2 O24' _cell_volume 607.13832332 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.49843900 0.76245000 0.63005500 1 La La1 1 0.99785900 0.24877900 0.87951300 1 La La2 1 0.00156100 0.76245000 0.63005500 1 La La3 1 0.99843900 0.23755000 0.36994500 1 La La4 1 0.00214100 0.75122100 0.12048700 1 La La5 1 0.49785900 0.75122100 0.12048700 1 La La6 1 0.50156100 0.23755000 0.36994500 1 La La7 1 0.50214100 0.24877900 0.87951300 1 Cu Cu8 1 0.25000000 0.10980500 0.09077100 1 Cu Cu9 1 0.75000000 0.88440300 0.34327600 1 Cu Cu10 1 0.25000000 0.11559700 0.65672400 1 Cu Cu11 1 0.25000000 0.54407700 0.87331600 1 Cu Cu12 1 0.75000000 0.45592300 0.12668400 1 Cu Cu13 1 0.75000000 0.89019500 0.90922900 1 Mo Mo14 1 0.25000000 0.57919600 0.37757200 1 Mo Mo15 1 0.75000000 0.42080400 0.62242800 1 O O16 1 0.25000000 0.71542500 0.57617900 1 O O17 1 0.07362100 0.58015100 0.37651500 1 O O18 1 0.58443900 0.41569400 0.12553300 1 O O19 1 0.91757700 0.91604300 0.37175900 1 O O20 1 0.41655000 0.08502600 0.12245300 1 O O21 1 0.41757700 0.08395700 0.62824100 1 O O22 1 0.08443900 0.58430600 0.87446700 1 O O23 1 0.75000000 0.68821600 0.61974200 1 O O24 1 0.75000000 0.28457500 0.42382100 1 O O25 1 0.91655000 0.91497400 0.87754700 1 O O26 1 0.25000000 0.31178400 0.38025800 1 O O27 1 0.58345000 0.91497400 0.87754700 1 O O28 1 0.92637900 0.41984900 0.62348500 1 O O29 1 0.75000000 0.28986800 0.82406700 1 O O30 1 0.08345000 0.08502600 0.12245300 1 O O31 1 0.25000000 0.26261600 0.87500700 1 O O32 1 0.08242300 0.08395700 0.62824100 1 O O33 1 0.42637900 0.58015100 0.37651500 1 O O34 1 0.57362100 0.41984900 0.62348500 1 O O35 1 0.41556100 0.58430600 0.87446700 1 O O36 1 0.58242300 0.91604300 0.37175900 1 O O37 1 0.91556100 0.41569400 0.12553300 1 O O38 1 0.25000000 0.71013200 0.17593300 1 O O39 1 0.75000000 0.73738400 0.12499300 1 " 542537,mp-542537,False,0.0,-0.4955987679166669,1999,"# generated using pymatgen data_SrIn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94454303 _cell_length_b 5.94454303 _cell_length_c 8.08933200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.27937261 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn2Rh _chemical_formula_sum 'Sr2 In4 Rh2' _cell_volume 197.56831747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.94047000 0.05953000 0.75000000 1 Sr Sr1 1 0.05953000 0.94047000 0.25000000 1 In In2 1 0.65478000 0.34522000 0.94617800 1 In In3 1 0.34522000 0.65478000 0.05382200 1 In In4 1 0.34522000 0.65478000 0.44617800 1 In In5 1 0.65478000 0.34522000 0.55382200 1 Rh Rh6 1 0.21823000 0.78177000 0.75000000 1 Rh Rh7 1 0.78177000 0.21823000 0.25000000 1 " 1199365,mp-1199365,False,0.28255658036184084,-1.3820605318421046,1999,"# generated using pymatgen data_Fe(ReO5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08773800 _cell_length_b 8.29708159 _cell_length_c 11.73399946 _cell_angle_alpha 85.05364617 _cell_angle_beta 84.30550035 _cell_angle_gamma 64.54286533 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe(ReO5)3 _chemical_formula_sum 'Fe2 Re6 O30' _cell_volume 706.61317364 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.29465200 0.39849700 0.74794800 1 Fe Fe1 1 0.70534800 0.60150300 0.25205200 1 Re Re2 1 0.78190800 0.67302500 0.76228400 1 Re Re3 1 0.21809200 0.32697500 0.23771600 1 Re Re4 1 0.22625300 0.76436100 0.92492700 1 Re Re5 1 0.77374700 0.23563900 0.07507300 1 Re Re6 1 0.15531400 0.12439100 0.59618700 1 Re Re7 1 0.84468600 0.87560900 0.40381300 1 O O8 1 0.02596200 0.54178300 0.74740100 1 O O9 1 0.97403800 0.45821700 0.25259900 1 O O10 1 0.32629100 0.56746400 0.84096700 1 O O11 1 0.67370900 0.43253600 0.15903300 1 O O12 1 0.29354600 0.22556400 0.64593200 1 O O13 1 0.70645400 0.77443600 0.35406800 1 O O14 1 0.28655900 0.25923200 0.87470100 1 O O15 1 0.71344100 0.74076800 0.12529900 1 O O16 1 0.56329700 0.29292200 0.71138800 1 O O17 1 0.43670300 0.70707800 0.28861200 1 O O18 1 0.36285000 0.51178100 0.61560500 1 O O19 1 0.63715000 0.48821900 0.38439500 1 O O20 1 0.72116100 0.89858000 0.72787300 1 O O21 1 0.27883900 0.10142000 0.27212700 1 O O22 1 0.67389800 0.60049200 0.67120800 1 O O23 1 0.32610200 0.39950800 0.32879200 1 O O24 1 0.69611000 0.65089200 0.90299400 1 O O25 1 0.30389000 0.34910800 0.09700600 1 O O26 1 0.30056700 0.71374000 0.06285500 1 O O27 1 0.69943300 0.28626000 0.93714500 1 O O28 1 0.28814000 0.92993800 0.85886300 1 O O29 1 0.71186000 0.07006200 0.14113700 1 O O30 1 0.98966100 0.84282600 0.93371700 1 O O31 1 0.01033900 0.15717400 0.06628300 1 O O32 1 0.00853600 0.09698900 0.70721900 1 O O33 1 0.99146400 0.90301100 0.29278100 1 O O34 1 0.02037700 0.25994500 0.48825800 1 O O35 1 0.97962300 0.74005500 0.51174200 1 O O36 1 0.29561900 0.91813100 0.54250600 1 O O37 1 0.70438100 0.08186900 0.45749400 1 " 542750,mp-542750,False,0.05202179474489821,0.026195366071428947,1999,"# generated using pymatgen data_UCu5Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97744045 _cell_length_b 4.97744045 _cell_length_c 20.31044600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000592 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCu5Sn _chemical_formula_sum 'U4 Cu20 Sn4' _cell_volume 435.77489899 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.66666700 0.33333300 0.25000000 1 U U1 1 0.33333300 0.66666700 0.75000000 1 U U2 1 0.00000000 0.00000000 0.00000000 1 U U3 1 0.00000000 0.00000000 0.50000000 1 Cu Cu4 1 0.00000000 0.00000000 0.25000000 1 Cu Cu5 1 0.00000000 0.00000000 0.75000000 1 Cu Cu6 1 0.16594800 0.33189700 0.14725200 1 Cu Cu7 1 0.83405200 0.16594800 0.64725200 1 Cu Cu8 1 0.33189700 0.16594800 0.64725200 1 Cu Cu9 1 0.66810300 0.83405200 0.14725200 1 Cu Cu10 1 0.16594800 0.83405200 0.14725200 1 Cu Cu11 1 0.83405200 0.66810300 0.85274800 1 Cu Cu12 1 0.83405200 0.16594800 0.85274800 1 Cu Cu13 1 0.83405200 0.66810300 0.64725200 1 Cu Cu14 1 0.33189700 0.16594800 0.85274800 1 Cu Cu15 1 0.66810300 0.83405200 0.35274800 1 Cu Cu16 1 0.16594800 0.33189700 0.35274800 1 Cu Cu17 1 0.16594800 0.83405200 0.35274800 1 Cu Cu18 1 0.33333300 0.66666700 0.04361800 1 Cu Cu19 1 0.66666700 0.33333300 0.54361800 1 Cu Cu20 1 0.66666700 0.33333300 0.95638200 1 Cu Cu21 1 0.33333300 0.66666700 0.45638200 1 Cu Cu22 1 0.33333300 0.66666700 0.25000000 1 Cu Cu23 1 0.66666700 0.33333300 0.75000000 1 Sn Sn24 1 0.66666700 0.33333300 0.08453200 1 Sn Sn25 1 0.33333300 0.66666700 0.58453200 1 Sn Sn26 1 0.33333300 0.66666700 0.91546800 1 Sn Sn27 1 0.66666700 0.33333300 0.41546800 1 " 542791,mp-542791,False,0.0008090233333319929,-2.0895728750000004,1999,"# generated using pymatgen data_ZrNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.79367048 _cell_length_b 9.79367048 _cell_length_c 9.79367004 _cell_angle_alpha 21.45890122 _cell_angle_beta 21.45890122 _cell_angle_gamma 21.45890208 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrNCl _chemical_formula_sum 'Zr2 N2 Cl2' _cell_volume 110.14883152 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.12067700 0.12067700 0.12067700 1 Zr Zr1 1 0.87932300 0.87932300 0.87932300 1 N N2 1 0.19690600 0.19690600 0.19690600 1 N N3 1 0.80309400 0.80309400 0.80309400 1 Cl Cl4 1 0.39072700 0.39072700 0.39072700 1 Cl Cl5 1 0.60927300 0.60927300 0.60927300 1 " 20357,mp-20357,False,0.0,-1.0187377780000006,1999,"# generated using pymatgen data_Ce2InPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.85567600 _cell_length_b 7.85567600 _cell_length_c 3.76358300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2InPt2 _chemical_formula_sum 'Ce4 In2 Pt4' _cell_volume 232.25689959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.67251600 0.82748400 0.50000000 1 Ce Ce1 1 0.82748400 0.32748400 0.50000000 1 Ce Ce2 1 0.32748400 0.17251600 0.50000000 1 Ce Ce3 1 0.17251600 0.67251600 0.50000000 1 In In4 1 0.50000000 0.50000000 0.00000000 1 In In5 1 0.00000000 0.00000000 0.00000000 1 Pt Pt6 1 0.63101700 0.13101700 0.00000000 1 Pt Pt7 1 0.86898300 0.63101700 0.00000000 1 Pt Pt8 1 0.13101700 0.36898300 0.00000000 1 Pt Pt9 1 0.36898300 0.86898300 0.00000000 1 " 1194369,mp-1194369,False,0.11102360035713943,-2.2840196152216743,1999,"# generated using pymatgen data_NaZnSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18823800 _cell_length_b 7.52905800 _cell_length_c 9.59657000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnSiO4 _chemical_formula_sum 'Na4 Zn4 Si4 O16' _cell_volume 374.86644574 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.02402700 0.21107100 0.34469100 1 Na Na1 1 0.52402700 0.28892900 0.65530900 1 Na Na2 1 0.97597300 0.71107100 0.15530900 1 Na Na3 1 0.47597300 0.78892900 0.84469100 1 Zn Zn4 1 0.47813800 0.89953800 0.49148300 1 Zn Zn5 1 0.97813800 0.60046200 0.50851700 1 Zn Zn6 1 0.52186200 0.39953800 0.00851700 1 Zn Zn7 1 0.02186200 0.10046200 0.99148300 1 Si Si8 1 0.51216700 0.01429600 0.16176300 1 Si Si9 1 0.01216700 0.48570400 0.83823700 1 Si Si10 1 0.48783300 0.51429600 0.33823700 1 Si Si11 1 0.98783300 0.98570400 0.66176300 1 O O12 1 0.82527800 0.02192700 0.15335000 1 O O13 1 0.32527800 0.47807300 0.84665000 1 O O14 1 0.17472200 0.52192700 0.34665000 1 O O15 1 0.67472200 0.97807300 0.65335000 1 O O16 1 0.41163900 0.03625000 0.32437600 1 O O17 1 0.91163900 0.46375000 0.67562400 1 O O18 1 0.58836100 0.53625000 0.17562400 1 O O19 1 0.08836100 0.96375000 0.82437600 1 O O20 1 0.63217400 0.67049100 0.43116400 1 O O21 1 0.13217400 0.82950900 0.56883600 1 O O22 1 0.36782600 0.17049100 0.06883600 1 O O23 1 0.86782600 0.32950900 0.93116400 1 O O24 1 0.61511200 0.33091100 0.40333500 1 O O25 1 0.11511200 0.16908900 0.59666500 1 O O26 1 0.38488800 0.83091100 0.09666500 1 O O27 1 0.88488800 0.66908900 0.90333500 1 " 567998,mp-567998,False,0.0,-0.4645409549999999,1999,"# generated using pymatgen data_ICl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39071200 _cell_length_b 11.61393700 _cell_length_c 12.52418771 _cell_angle_alpha 66.62918136 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ICl _chemical_formula_sum 'I8 Cl8' _cell_volume 719.77605900 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.09673300 0.35399600 0.71368600 1 I I1 1 0.40326700 0.85399600 0.71368600 1 I I2 1 0.13719000 0.89171200 0.19620500 1 I I3 1 0.59673300 0.14600400 0.28631400 1 I I4 1 0.86281000 0.10828800 0.80379500 1 I I5 1 0.90326700 0.64600400 0.28631400 1 I I6 1 0.36281000 0.39171200 0.19620500 1 I I7 1 0.63719000 0.60828800 0.80379500 1 Cl Cl8 1 0.17893700 0.83175200 0.55620600 1 Cl Cl9 1 0.32106300 0.33175200 0.55620600 1 Cl Cl10 1 0.82106300 0.16824800 0.44379400 1 Cl Cl11 1 0.85087800 0.39078000 0.89069300 1 Cl Cl12 1 0.14912200 0.60922000 0.10930700 1 Cl Cl13 1 0.35087800 0.10922000 0.10930700 1 Cl Cl14 1 0.67893700 0.66824800 0.44379400 1 Cl Cl15 1 0.64912200 0.89078000 0.89069300 1 " 5999,mp-5999,False,0.0,-3.29352023253788,1999,"# generated using pymatgen data_Sm2Ti2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.92796941 _cell_length_b 11.92796941 _cell_length_c 11.92796941 _cell_angle_alpha 161.45987143 _cell_angle_beta 161.45987143 _cell_angle_gamma 26.33670815 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Ti2S2O5 _chemical_formula_sum 'Sm2 Ti2 S2 O5' _cell_volume 171.51981099 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.83393700 0.83393700 0.00000000 1 Sm Sm1 1 0.16606300 0.16606300 0.00000000 1 Ti Ti2 1 0.42197200 0.42197200 0.00000000 1 Ti Ti3 1 0.57802800 0.57802800 0.00000000 1 S S4 1 0.29584000 0.29584000 0.00000000 1 S S5 1 0.70416000 0.70416000 0.00000000 1 O O6 1 0.90232000 0.40232000 0.50000000 1 O O7 1 0.40232000 0.90232000 0.50000000 1 O O8 1 0.09768000 0.59768000 0.50000000 1 O O9 1 0.59768000 0.09768000 0.50000000 1 O O10 1 0.50000000 0.50000000 0.00000000 1 " 1199178,mp-1199178,False,0.4717502560576978,-1.5367683637307687,1999,"# generated using pymatgen data_K2Mo(CO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.94219500 _cell_length_b 7.55785800 _cell_length_c 9.07138563 _cell_angle_alpha 85.74880735 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Mo(CO4)2 _chemical_formula_sum 'K8 Mo4 C8 O32' _cell_volume 884.87871780 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.51473600 0.26968800 0.37049000 1 K K1 1 0.01473600 0.23031200 0.62951000 1 K K2 1 0.48526400 0.73031200 0.62951000 1 K K3 1 0.98526400 0.76968800 0.37049000 1 K K4 1 0.36711500 0.15948100 0.90012600 1 K K5 1 0.86711500 0.34051900 0.09987400 1 K K6 1 0.63288500 0.84051900 0.09987400 1 K K7 1 0.13288500 0.65948100 0.90012600 1 Mo Mo8 1 0.26597000 0.43385100 0.54530700 1 Mo Mo9 1 0.76597000 0.06614900 0.45469300 1 Mo Mo10 1 0.73403000 0.56614900 0.45469300 1 Mo Mo11 1 0.23403000 0.93385100 0.54530700 1 C C12 1 0.24809500 0.42981400 0.20670200 1 C C13 1 0.74809500 0.07018600 0.79329800 1 C C14 1 0.75190500 0.57018600 0.79329800 1 C C15 1 0.25190500 0.92981400 0.20670200 1 C C16 1 0.13636300 0.47199700 0.25954900 1 C C17 1 0.63636300 0.02800300 0.74045100 1 C C18 1 0.86363700 0.52800300 0.74045100 1 C C19 1 0.36363700 0.97199700 0.25954900 1 O O20 1 0.28244400 0.67641700 0.51281700 1 O O21 1 0.78244400 0.82358300 0.48718300 1 O O22 1 0.71755600 0.32358300 0.48718300 1 O O23 1 0.21755600 0.17641700 0.51281700 1 O O24 1 0.12552500 0.47399100 0.40096200 1 O O25 1 0.62552500 0.02600900 0.59903800 1 O O26 1 0.87447500 0.52600900 0.59903800 1 O O27 1 0.37447500 0.97399100 0.40096200 1 O O28 1 0.31555600 0.41028200 0.31184100 1 O O29 1 0.81555600 0.08971800 0.68815900 1 O O30 1 0.68444400 0.58971800 0.68815900 1 O O31 1 0.18444400 0.91028200 0.31184100 1 O O32 1 0.39203000 0.37133500 0.60541700 1 O O33 1 0.89203000 0.12866500 0.39458300 1 O O34 1 0.60797000 0.62866500 0.39458300 1 O O35 1 0.10797000 0.87133500 0.60541700 1 O O36 1 0.06591700 0.50440100 0.16748100 1 O O37 1 0.56591700 0.99559900 0.83251900 1 O O38 1 0.93408300 0.49559900 0.83251900 1 O O39 1 0.43408300 0.00440100 0.16748100 1 O O40 1 0.26563700 0.41866800 0.07288100 1 O O41 1 0.76563700 0.08133200 0.92711900 1 O O42 1 0.73436300 0.58133200 0.92711900 1 O O43 1 0.23436300 0.91866800 0.07288100 1 O O44 1 0.18985900 0.42179700 0.70719200 1 O O45 1 0.68985900 0.07820300 0.29280800 1 O O46 1 0.81014100 0.57820300 0.29280800 1 O O47 1 0.31014100 0.92179700 0.70719200 1 O O48 1 0.52983400 0.43750400 0.01611200 1 O O49 1 0.02983400 0.06249600 0.98388800 1 O O50 1 0.47016600 0.56249600 0.98388800 1 O O51 1 0.97016600 0.93750400 0.01611200 1 " 560000,mp-560000,False,0.0,-3.603602797619047,1999,"# generated using pymatgen data_Ce2Ti2SiO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94220444 _cell_length_b 8.94220444 _cell_length_c 7.66798933 _cell_angle_alpha 69.68741346 _cell_angle_beta 69.68741346 _cell_angle_gamma 37.58091716 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2Ti2SiO9 _chemical_formula_sum 'Ce4 Ti4 Si2 O18' _cell_volume 347.90453455 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.10303300 0.10303300 0.30349200 1 Ce Ce1 1 0.89696700 0.89696700 0.69650800 1 Ce Ce2 1 0.21259300 0.21259300 0.68329900 1 Ce Ce3 1 0.78740700 0.78740700 0.31670100 1 Ti Ti4 1 0.41789100 0.41789100 0.45079200 1 Ti Ti5 1 0.75936900 0.24063100 0.00000000 1 Ti Ti6 1 0.24063100 0.75936900 0.00000000 1 Ti Ti7 1 0.58210900 0.58210900 0.54920800 1 Si Si8 1 0.33476400 0.33476400 0.98493500 1 Si Si9 1 0.66523600 0.66523600 0.01506500 1 O O10 1 0.52776300 0.52776300 0.80987000 1 O O11 1 0.57940300 0.09304900 0.48474200 1 O O12 1 0.65690900 0.65690900 0.23362500 1 O O13 1 0.97929900 0.97929900 0.18437000 1 O O14 1 0.90695100 0.42059700 0.51525800 1 O O15 1 0.13450500 0.62372500 0.02071800 1 O O16 1 0.72839000 0.27161000 0.50000000 1 O O17 1 0.02070100 0.02070100 0.81563000 1 O O18 1 0.09304900 0.57940300 0.48474200 1 O O19 1 0.27161000 0.72839000 0.50000000 1 O O20 1 0.34309100 0.34309100 0.76637500 1 O O21 1 0.86549500 0.37627500 0.97928200 1 O O22 1 0.23918700 0.23918700 0.13731700 1 O O23 1 0.42059700 0.90695100 0.51525800 1 O O24 1 0.62372500 0.13450500 0.02071800 1 O O25 1 0.76081300 0.76081300 0.86268300 1 O O26 1 0.47223700 0.47223700 0.19013000 1 O O27 1 0.37627500 0.86549500 0.97928200 1 " 560012,mp-560012,False,0.0,-2.4129537058333326,1999,"# generated using pymatgen data_FeP2PbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44761400 _cell_length_b 5.46259600 _cell_length_c 14.05632891 _cell_angle_alpha 67.84828889 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeP2PbO7 _chemical_formula_sum 'Fe4 P8 Pb4 O28' _cell_volume 600.76487466 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.34991700 0.92553700 0.89426700 1 Fe Fe1 1 0.84991700 0.07446300 0.60573300 1 Fe Fe2 1 0.65008300 0.07446300 0.10573300 1 Fe Fe3 1 0.15008300 0.92553700 0.39426700 1 P P4 1 0.53926700 0.91457700 0.33596600 1 P P5 1 0.30028500 0.29624500 0.01827600 1 P P6 1 0.19971500 0.29624500 0.51827600 1 P P7 1 0.46073300 0.08542300 0.66403400 1 P P8 1 0.96073300 0.91457700 0.83596600 1 P P9 1 0.69971500 0.70375500 0.98172400 1 P P10 1 0.03926700 0.08542300 0.16403400 1 P P11 1 0.80028500 0.70375500 0.48172400 1 Pb Pb12 1 0.67531200 0.43404800 0.77836900 1 Pb Pb13 1 0.82468800 0.43404800 0.27836900 1 Pb Pb14 1 0.32468800 0.56595200 0.22163100 1 Pb Pb15 1 0.17531200 0.56595200 0.72163100 1 O O16 1 0.56335500 0.21441100 0.29825900 1 O O17 1 0.59582500 0.92110200 0.90425400 1 O O18 1 0.12122600 0.20592000 0.23449000 1 O O19 1 0.09582500 0.07889800 0.59574600 1 O O20 1 0.86489100 0.16637700 0.15104700 1 O O21 1 0.06335500 0.78558900 0.20174100 1 O O22 1 0.63510900 0.16637700 0.65104700 1 O O23 1 0.62122600 0.79408000 0.26551000 1 O O24 1 0.90417500 0.92110200 0.40425400 1 O O25 1 0.36489100 0.83362300 0.34895300 1 O O26 1 0.11715700 0.21570500 0.05099800 1 O O27 1 0.67141300 0.43299100 0.97514600 1 O O28 1 0.18845800 0.29453500 0.40943200 1 O O29 1 0.61715700 0.78429500 0.44900200 1 O O30 1 0.43664500 0.78558900 0.70174100 1 O O31 1 0.87877400 0.79408000 0.76551000 1 O O32 1 0.81154200 0.70546500 0.59056800 1 O O33 1 0.37877400 0.20592000 0.73449000 1 O O34 1 0.82858700 0.43299100 0.47514600 1 O O35 1 0.17141300 0.56700900 0.52485400 1 O O36 1 0.93664500 0.21441100 0.79825900 1 O O37 1 0.88284300 0.78429500 0.94900200 1 O O38 1 0.40417500 0.07889800 0.09574600 1 O O39 1 0.32858700 0.56700900 0.02485400 1 O O40 1 0.68845800 0.70546500 0.09056800 1 O O41 1 0.31154200 0.29453500 0.90943200 1 O O42 1 0.38284300 0.21570500 0.55099800 1 O O43 1 0.13510900 0.83362300 0.84895300 1 " 554108,mp-554108,False,0.0,-2.6149063066666667,1999,"# generated using pymatgen data_LiRe(OF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83907700 _cell_length_b 4.83907700 _cell_length_c 9.06250400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRe(OF2)2 _chemical_formula_sum 'Li2 Re2 O4 F8' _cell_volume 212.21363121 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.50000000 0.41818700 1 Li Li1 1 0.50000000 0.00000000 0.58181300 1 Re Re2 1 0.00000000 0.50000000 0.77451100 1 Re Re3 1 0.50000000 0.00000000 0.22548900 1 O O4 1 0.19468200 0.30531800 0.89288100 1 O O5 1 0.30531800 0.80531800 0.10711900 1 O O6 1 0.80531800 0.69468200 0.89288100 1 O O7 1 0.69468200 0.19468200 0.10711900 1 F F8 1 0.68465000 0.18465000 0.40428900 1 F F9 1 0.81535000 0.68465000 0.59571100 1 F F10 1 0.31535000 0.81535000 0.40428900 1 F F11 1 0.27445700 0.77445700 0.73948700 1 F F12 1 0.72554300 0.22554300 0.73948700 1 F F13 1 0.22554300 0.27445700 0.26051300 1 F F14 1 0.77445700 0.72554300 0.26051300 1 F F15 1 0.18465000 0.31535000 0.59571100 1 " 545344,mp-545344,False,0.10507653921717175,-2.0698425205555555,1999,"# generated using pymatgen data_NdTe2ClO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93260600 _cell_length_b 3.93260600 _cell_length_c 8.70371600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTe2ClO5 _chemical_formula_sum 'Nd1 Te2 Cl1 O5' _cell_volume 134.60636196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 0.50000000 0.50000000 0.26310000 1 Te Te2 1 0.50000000 0.50000000 0.73690000 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.18636800 1 O O5 1 0.00000000 0.50000000 0.81363200 1 O O6 1 0.50000000 0.00000000 0.81363200 1 O O7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.50000000 0.00000000 0.18636800 1 " 562796,mp-562796,False,0.0,-2.350491936769295,1999,"# generated using pymatgen data_NaCoPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29879108 _cell_length_b 7.47629132 _cell_length_c 10.13790900 _cell_angle_alpha 90.00003230 _cell_angle_beta 89.99999435 _cell_angle_gamma 90.23015767 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCoPO4 _chemical_formula_sum 'Na4 Co4 P4 O16' _cell_volume 401.61312429 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.71578300 0.51579200 0.11893200 1 Na Na1 1 0.21578300 0.01579200 0.38106900 1 Na Na2 1 0.28421700 0.48420500 0.88106600 1 Na Na3 1 0.78421700 0.98420500 0.61893400 1 Co Co4 1 0.70316300 0.00794000 0.16934800 1 Co Co5 1 0.20316300 0.50794000 0.33065200 1 Co Co6 1 0.79684100 0.49206100 0.66934700 1 Co Co7 1 0.29684000 0.99206100 0.83065300 1 P P8 1 0.30009900 0.72010100 0.59888700 1 P P9 1 0.19990200 0.77990200 0.09888000 1 P P10 1 0.69990200 0.27990100 0.40112000 1 P P11 1 0.80009900 0.22010100 0.90111300 1 O O12 1 0.74927900 0.21421400 0.05182100 1 O O13 1 0.24927900 0.71421400 0.44817900 1 O O14 1 0.25071600 0.78578500 0.94818000 1 O O15 1 0.75071600 0.28578500 0.55182000 1 O O16 1 0.91377500 0.79784000 0.13015100 1 O O17 1 0.41377500 0.29784000 0.36984900 1 O O18 1 0.58622800 0.70216200 0.63014800 1 O O19 1 0.08622800 0.20216200 0.86985100 1 O O20 1 0.78242100 0.08790400 0.35582200 1 O O21 1 0.28242000 0.58790400 0.14417800 1 O O22 1 0.21757700 0.91209700 0.64417700 1 O O23 1 0.71757700 0.41209700 0.85582300 1 O O24 1 0.34714100 0.92823600 0.17299500 1 O O25 1 0.65285800 0.07176200 0.82700600 1 O O26 1 0.15285800 0.57176200 0.67299400 1 O O27 1 0.84714100 0.42823600 0.32700500 1 " 1196111,mp-1196111,False,0.5556106586342588,-0.3397860736111116,1999,"# generated using pymatgen data_NiH2(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.86367300 _cell_length_b 5.62250500 _cell_length_c 12.67789712 _cell_angle_alpha 70.80118926 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH2(ClO2)2 _chemical_formula_sum 'Ni4 H8 Cl8 O16' _cell_volume 663.99374834 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.63847700 0.76384900 0.73853400 1 Ni Ni1 1 0.86152300 0.76384900 0.23853400 1 Ni Ni2 1 0.36152300 0.23615100 0.26146600 1 Ni Ni3 1 0.13847700 0.23615100 0.76146600 1 H H4 1 0.43632200 0.80688900 0.86929300 1 H H5 1 0.06367800 0.80688900 0.36929300 1 H H6 1 0.56367800 0.19311100 0.13070700 1 H H7 1 0.93632200 0.19311100 0.63070700 1 H H8 1 0.43743100 0.52373100 0.86662300 1 H H9 1 0.06256900 0.52373100 0.36662300 1 H H10 1 0.56256900 0.47626900 0.13337700 1 H H11 1 0.93743100 0.47626900 0.63337700 1 Cl Cl12 1 0.84886500 0.83852100 0.62505700 1 Cl Cl13 1 0.65113500 0.83852100 0.12505700 1 Cl Cl14 1 0.15113500 0.16147900 0.37494300 1 Cl Cl15 1 0.34886500 0.16147900 0.87494300 1 Cl Cl16 1 0.81064700 0.68025000 0.95566000 1 Cl Cl17 1 0.68935300 0.68025000 0.45566000 1 Cl Cl18 1 0.18935300 0.31975000 0.04434000 1 Cl Cl19 1 0.31064700 0.31975000 0.54434000 1 O O20 1 0.76279100 0.87457300 0.83954600 1 O O21 1 0.73720900 0.87457300 0.33954600 1 O O22 1 0.23720900 0.12542700 0.16045400 1 O O23 1 0.26279100 0.12542700 0.66045400 1 O O24 1 0.64892600 0.47461900 0.71176900 1 O O25 1 0.85107400 0.47461900 0.21176900 1 O O26 1 0.35107400 0.52538100 0.28823100 1 O O27 1 0.14892600 0.52538100 0.78823100 1 O O28 1 0.56575000 0.01924600 0.63435800 1 O O29 1 0.93425000 0.01924600 0.13435800 1 O O30 1 0.43425000 0.98075400 0.36564200 1 O O31 1 0.06575000 0.98075400 0.86564200 1 O O32 1 0.49531700 0.67006400 0.86274300 1 O O33 1 0.00468300 0.67006400 0.36274300 1 O O34 1 0.50468300 0.32993600 0.13725700 1 O O35 1 0.99531700 0.32993600 0.63725700 1 " 555848,mp-555848,False,0.06692741068681407,-0.19609519374999979,1999,"# generated using pymatgen data_H8C3S2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.08429700 _cell_length_b 7.24930800 _cell_length_c 8.16132857 _cell_angle_alpha 70.91383137 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8C3S2 _chemical_formula_sum 'H32 C12 S8' _cell_volume 619.74094168 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.71055600 0.78235000 0.82645900 1 H H1 1 0.59621000 0.50594500 0.38591300 1 H H2 1 0.30828900 0.07508000 0.39756300 1 H H3 1 0.17638200 0.96387400 0.73126800 1 H H4 1 0.55517600 0.25875200 0.41403000 1 H H5 1 0.21055600 0.21765000 0.67354100 1 H H6 1 0.78944400 0.78235000 0.32645900 1 H H7 1 0.32361800 0.96387400 0.23126800 1 H H8 1 0.15901100 0.76627200 0.54369000 1 H H9 1 0.98650900 0.25313900 0.54158700 1 H H10 1 0.44482400 0.74124800 0.58597000 1 H H11 1 0.80828900 0.92492000 0.10243700 1 H H12 1 0.09621000 0.49405500 0.11408700 1 H H13 1 0.84098900 0.23372800 0.45631000 1 H H14 1 0.65901100 0.23372800 0.95631000 1 H H15 1 0.67638200 0.03612600 0.76873200 1 H H16 1 0.90379000 0.50594500 0.88591300 1 H H17 1 0.40379000 0.49405500 0.61408700 1 H H18 1 0.51349100 0.25313900 0.04158700 1 H H19 1 0.19171100 0.07508000 0.89756300 1 H H20 1 0.34098900 0.76627200 0.04369000 1 H H21 1 0.47369100 0.45749000 0.26358600 1 H H22 1 0.02630900 0.45749000 0.76358600 1 H H23 1 0.01349100 0.74686100 0.45841300 1 H H24 1 0.05517600 0.74124800 0.08597000 1 H H25 1 0.82361800 0.03612600 0.26873200 1 H H26 1 0.97369100 0.54251000 0.23641400 1 H H27 1 0.52630900 0.54251000 0.73641400 1 H H28 1 0.94482400 0.25875200 0.91403000 1 H H29 1 0.48650900 0.74686100 0.95841300 1 H H30 1 0.28944400 0.21765000 0.17354100 1 H H31 1 0.69171100 0.92492000 0.60243700 1 C C32 1 0.77463300 0.92618200 0.22867600 1 C C33 1 0.56256800 0.40655500 0.31980800 1 C C34 1 0.93743200 0.40655500 0.81980800 1 C C35 1 0.89094600 0.22173600 0.57592300 1 C C36 1 0.43743200 0.59344500 0.68019200 1 C C37 1 0.22536700 0.07381800 0.77132400 1 C C38 1 0.72536700 0.92618200 0.72867600 1 C C39 1 0.27463300 0.07381800 0.27132400 1 C C40 1 0.60905400 0.22173600 0.07592300 1 C C41 1 0.39094600 0.77826400 0.92407700 1 C C42 1 0.10905400 0.77826400 0.42407700 1 C C43 1 0.06256800 0.59344500 0.18019200 1 S S44 1 0.88572500 0.97270000 0.72274300 1 S S45 1 0.38572500 0.02730000 0.77725700 1 S S46 1 0.67100800 0.41015700 0.15356400 1 S S47 1 0.82899200 0.41015700 0.65356400 1 S S48 1 0.61427500 0.97270000 0.22274300 1 S S49 1 0.32899200 0.58984300 0.84643600 1 S S50 1 0.17100800 0.58984300 0.34643600 1 S S51 1 0.11427500 0.02730000 0.27725700 1 " 562404,mp-562404,False,0.0,-1.5032071348115073,1999,"# generated using pymatgen data_Li2Co3(SeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.34648600 _cell_length_b 7.86681900 _cell_length_c 8.28138412 _cell_angle_alpha 64.54013486 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Co3(SeO3)4 _chemical_formula_sum 'Li4 Co6 Se8 O24' _cell_volume 549.77333134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.63905800 0.07528900 0.09933700 1 Li Li1 1 0.36094200 0.92471100 0.90066300 1 Li Li2 1 0.86094200 0.57528900 0.09933700 1 Li Li3 1 0.13905800 0.42471100 0.90066300 1 Co Co4 1 0.99368200 0.17142100 0.29654700 1 Co Co5 1 0.00631800 0.82857900 0.70345300 1 Co Co6 1 0.49368200 0.32857900 0.70345300 1 Co Co7 1 0.00000000 0.00000000 0.00000000 1 Co Co8 1 0.50000000 0.50000000 0.00000000 1 Co Co9 1 0.50631800 0.67142100 0.29654700 1 Se Se10 1 0.82747700 0.73561300 0.40119300 1 Se Se11 1 0.68400600 0.87468600 0.82408700 1 Se Se12 1 0.18400600 0.62531400 0.17591300 1 Se Se13 1 0.31599400 0.12531400 0.17591300 1 Se Se14 1 0.67252300 0.23561300 0.40119300 1 Se Se15 1 0.32747700 0.76438700 0.59880700 1 Se Se16 1 0.17252300 0.26438700 0.59880700 1 Se Se17 1 0.81599400 0.37468600 0.82408700 1 O O18 1 0.15277500 0.81544800 0.96769600 1 O O19 1 0.58181000 0.26276300 0.21104100 1 O O20 1 0.91819000 0.76276300 0.21104100 1 O O21 1 0.86824700 0.92146700 0.83510100 1 O O22 1 0.89632800 0.55308200 0.85834400 1 O O23 1 0.66221200 0.83672100 0.32177400 1 O O24 1 0.36824700 0.57853300 0.16489900 1 O O25 1 0.33778800 0.16327900 0.67822600 1 O O26 1 0.08181000 0.23723700 0.78895900 1 O O27 1 0.16221200 0.66327900 0.67822600 1 O O28 1 0.39632800 0.94691800 0.14165600 1 O O29 1 0.90056100 0.90870800 0.45592300 1 O O30 1 0.10367200 0.44691800 0.14165600 1 O O31 1 0.59943900 0.40870800 0.45592300 1 O O32 1 0.63175300 0.42146700 0.83510100 1 O O33 1 0.41819000 0.73723700 0.78895900 1 O O34 1 0.34722500 0.31544800 0.96769600 1 O O35 1 0.13175300 0.07853300 0.16489900 1 O O36 1 0.84722500 0.18455200 0.03230400 1 O O37 1 0.40056100 0.59129200 0.54407700 1 O O38 1 0.60367200 0.05308200 0.85834400 1 O O39 1 0.83778800 0.33672100 0.32177400 1 O O40 1 0.65277500 0.68455200 0.03230400 1 O O41 1 0.09943900 0.09129200 0.54407700 1 " 555891,mp-555891,False,0.007821938333332668,-3.2593572549999994,1999,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46471600 _cell_length_b 5.18679700 _cell_length_c 5.22651203 _cell_angle_alpha 60.78428036 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si4 O8' _cell_volume 200.27763781 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.93879000 0.62241800 0.64760700 1 Si Si1 1 0.43879000 0.37758200 0.35239300 1 Si Si2 1 0.06358000 0.28910100 0.31431900 1 Si Si3 1 0.56358000 0.71089900 0.68568100 1 O O4 1 0.02664100 0.93862900 0.47093600 1 O O5 1 0.52664100 0.06137100 0.52906400 1 O O6 1 0.01224100 0.44081700 0.97359500 1 O O7 1 0.46510800 0.56370900 0.52375900 1 O O8 1 0.25114100 0.33351700 0.33401700 1 O O9 1 0.51224100 0.55918300 0.02640500 1 O O10 1 0.96510800 0.43629100 0.47624100 1 O O11 1 0.75114100 0.66648300 0.66598300 1 " 546449,mp-546449,False,0.37983643437499826,-1.0905754862500006,1999,"# generated using pymatgen data_BaCu3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17960675 _cell_length_b 6.17960675 _cell_length_c 5.32346100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 125.62091968 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCu3O4 _chemical_formula_sum 'Ba1 Cu3 O4' _cell_volume 165.25193516 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.73365100 0.26634900 0.50000000 1 Cu Cu2 1 0.26634900 0.73365100 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.90945600 0.64203500 0.50000000 1 O O5 1 0.09054400 0.35796500 0.50000000 1 O O6 1 0.64203500 0.90945600 0.50000000 1 O O7 1 0.35796500 0.09054400 0.50000000 1 " 559968,mp-559968,False,0.0,-2.390177896810344,1999,"# generated using pymatgen data_Na2NbAsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.23160289 _cell_length_b 9.23160289 _cell_length_c 7.42882584 _cell_angle_alpha 75.27834058 _cell_angle_beta 75.27834058 _cell_angle_gamma 73.03482880 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2NbAsO6 _chemical_formula_sum 'Na8 Nb4 As4 O24' _cell_volume 574.48223933 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.35173600 0.92957700 0.94042800 1 Na Na1 1 0.92957700 0.35173600 0.44042800 1 Na Na2 1 0.64826400 0.07042300 0.05957200 1 Na Na3 1 0.00511500 0.99488500 0.75000000 1 Na Na4 1 0.07042300 0.64826400 0.55957200 1 Na Na5 1 0.54635000 0.45365000 0.25000000 1 Na Na6 1 0.99488500 0.00511500 0.25000000 1 Na Na7 1 0.45365000 0.54635000 0.75000000 1 Nb Nb8 1 0.70825700 0.71322800 0.38387200 1 Nb Nb9 1 0.71322800 0.70825700 0.88387200 1 Nb Nb10 1 0.28677200 0.29174300 0.11612800 1 Nb Nb11 1 0.29174300 0.28677200 0.61612800 1 As As12 1 0.05901300 0.68394600 0.04671100 1 As As13 1 0.68394600 0.05901300 0.54671100 1 As As14 1 0.31605400 0.94098700 0.45328900 1 As As15 1 0.94098700 0.31605400 0.95328900 1 O O16 1 0.51971800 0.68036800 0.93810400 1 O O17 1 0.48028200 0.31963200 0.06189600 1 O O18 1 0.52328300 0.20889800 0.50396200 1 O O19 1 0.12672900 0.83952700 0.02804100 1 O O20 1 0.21050200 0.31340300 0.37540300 1 O O21 1 0.78949800 0.68659700 0.62459700 1 O O22 1 0.95305700 0.64023500 0.27569200 1 O O23 1 0.83952700 0.12672900 0.52804100 1 O O24 1 0.68659700 0.78949800 0.12459700 1 O O25 1 0.31340300 0.21050200 0.87540300 1 O O26 1 0.35976500 0.04694300 0.22430800 1 O O27 1 0.31963200 0.48028200 0.56189600 1 O O28 1 0.79110200 0.47671700 0.99603800 1 O O29 1 0.95599100 0.72316500 0.86865600 1 O O30 1 0.72316500 0.95599100 0.36865600 1 O O31 1 0.87327100 0.16047300 0.97195900 1 O O32 1 0.20889800 0.52328300 0.00396200 1 O O33 1 0.04400900 0.27683500 0.13134400 1 O O34 1 0.16047300 0.87327100 0.47195900 1 O O35 1 0.68036800 0.51971800 0.43810400 1 O O36 1 0.04694300 0.35976500 0.72430800 1 O O37 1 0.27683500 0.04400900 0.63134400 1 O O38 1 0.47671700 0.79110200 0.49603800 1 O O39 1 0.64023500 0.95305700 0.77569200 1 " 561949,mp-561949,False,0.14353686733333326,-3.3554934808333328,1999,"# generated using pymatgen data_GdBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28102988 _cell_length_b 5.28102988 _cell_length_c 6.51839500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999850 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdBO3 _chemical_formula_sum 'Gd2 B2 O6' _cell_volume 157.43763671 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Gd Gd1 1 0.00000000 0.00000000 0.50000000 1 B B2 1 0.66666700 0.33333300 0.75000000 1 B B3 1 0.33333300 0.66666700 0.25000000 1 O O4 1 0.18166500 0.36333000 0.25000000 1 O O5 1 0.18166500 0.81833500 0.25000000 1 O O6 1 0.36333000 0.18166500 0.75000000 1 O O7 1 0.63667000 0.81833500 0.25000000 1 O O8 1 0.81833500 0.18166500 0.75000000 1 O O9 1 0.81833500 0.63667000 0.75000000 1 " 568052,mp-568052,False,0.0,-0.14637835369999977,1999,"# generated using pymatgen data_K2Ga3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.67596059 _cell_length_b 8.67596059 _cell_length_c 8.67596059 _cell_angle_alpha 138.02584953 _cell_angle_beta 138.02584953 _cell_angle_gamma 60.86341113 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ga3 _chemical_formula_sum 'K4 Ga6' _cell_volume 288.92513464 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.39035400 0.39035400 0.00000000 1 K K1 1 0.75000000 0.25000000 0.50000000 1 K K2 1 0.60964600 0.60964600 0.00000000 1 K K3 1 0.25000000 0.75000000 0.50000000 1 Ga Ga4 1 0.29430900 0.00000000 0.29430900 1 Ga Ga5 1 0.13923500 0.13923500 0.00000000 1 Ga Ga6 1 0.00000000 0.29430900 0.29430900 1 Ga Ga7 1 0.70569100 0.00000000 0.70569100 1 Ga Ga8 1 0.86076500 0.86076500 0.00000000 1 Ga Ga9 1 0.00000000 0.70569100 0.70569100 1 " 20742,mp-20742,False,0.0,-1.2063019175729166,1999,"# generated using pymatgen data_EuPSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82108600 _cell_length_b 7.03601500 _cell_length_c 11.84634853 _cell_angle_alpha 55.50766828 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuPSe3 _chemical_formula_sum 'Eu4 P4 Se12' _cell_volume 537.29398809 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.88700900 0.71395200 0.74907600 1 Eu Eu1 1 0.38700900 0.28604800 0.75092400 1 Eu Eu2 1 0.11299100 0.28604800 0.25092400 1 Eu Eu3 1 0.61299100 0.71395200 0.24907600 1 P P4 1 0.89421700 0.37406000 0.56423600 1 P P5 1 0.39421700 0.62594000 0.93576400 1 P P6 1 0.10578300 0.62594000 0.43576400 1 P P7 1 0.60578300 0.37406000 0.06423600 1 Se Se8 1 0.49255800 0.12181200 0.26772400 1 Se Se9 1 0.99255800 0.87818800 0.23227600 1 Se Se10 1 0.50744200 0.87818800 0.73227600 1 Se Se11 1 0.00744200 0.12181200 0.76772400 1 Se Se12 1 0.69941800 0.22287900 0.95427900 1 Se Se13 1 0.19941800 0.77712100 0.54572100 1 Se Se14 1 0.30058200 0.77712100 0.04572100 1 Se Se15 1 0.80058200 0.22287900 0.45427900 1 Se Se16 1 0.80630700 0.60268000 0.05775700 1 Se Se17 1 0.30630700 0.39732000 0.44224300 1 Se Se18 1 0.19369300 0.39732000 0.94224300 1 Se Se19 1 0.69369300 0.60268000 0.55775700 1 " 541916,mp-541916,False,0.0,-0.7040251719357643,1999,"# generated using pymatgen data_Rb2Ag(AsSe2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03455100 _cell_length_b 13.08547000 _cell_length_c 18.60393648 _cell_angle_alpha 52.38273456 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ag(AsSe2)3 _chemical_formula_sum 'Rb8 Ag4 As12 Se24' _cell_volume 1549.31223355 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.89908000 0.58537100 0.76325800 1 Rb Rb1 1 0.39908000 0.41462900 0.73674200 1 Rb Rb2 1 0.10092000 0.41462900 0.23674200 1 Rb Rb3 1 0.60092000 0.58537100 0.26325800 1 Rb Rb4 1 0.37185800 0.78088400 0.38934300 1 Rb Rb5 1 0.87185800 0.21911600 0.11065700 1 Rb Rb6 1 0.62814200 0.21911600 0.61065700 1 Rb Rb7 1 0.12814200 0.78088400 0.88934300 1 Ag Ag8 1 0.99321300 0.52762600 0.57303300 1 Ag Ag9 1 0.49321300 0.47237400 0.92696700 1 Ag Ag10 1 0.00678700 0.47237400 0.42696700 1 Ag Ag11 1 0.50678700 0.52762600 0.07303300 1 As As12 1 0.08981500 0.22176900 0.65192200 1 As As13 1 0.58981500 0.77823100 0.84807800 1 As As14 1 0.91018500 0.77823100 0.34807800 1 As As15 1 0.41018500 0.22176900 0.15192200 1 As As16 1 0.95841900 0.16609600 0.86278200 1 As As17 1 0.45841900 0.83390400 0.63721800 1 As As18 1 0.04158100 0.83390400 0.13721800 1 As As19 1 0.54158100 0.16609600 0.36278200 1 As As20 1 0.33248500 0.11538200 0.00616600 1 As As21 1 0.83248500 0.88461800 0.49383400 1 As As22 1 0.66751500 0.88461800 0.99383400 1 As As23 1 0.16751500 0.11538200 0.50616600 1 Se Se24 1 0.23864900 0.05204600 0.65778800 1 Se Se25 1 0.73864900 0.94795400 0.84221200 1 Se Se26 1 0.76135100 0.94795400 0.34221200 1 Se Se27 1 0.26135100 0.05204600 0.15778800 1 Se Se28 1 0.74247500 0.58798200 0.44626100 1 Se Se29 1 0.24247500 0.41201800 0.05373900 1 Se Se30 1 0.25752500 0.41201800 0.55373900 1 Se Se31 1 0.75752500 0.58798200 0.94626100 1 Se Se32 1 0.20475200 0.11931200 0.80452900 1 Se Se33 1 0.70475200 0.88068800 0.69547100 1 Se Se34 1 0.79524800 0.88068800 0.19547100 1 Se Se35 1 0.29524800 0.11931200 0.30452900 1 Se Se36 1 0.83009800 0.34482400 0.72907300 1 Se Se37 1 0.33009800 0.65517600 0.77092700 1 Se Se38 1 0.16990200 0.65517600 0.27092700 1 Se Se39 1 0.66990200 0.34482400 0.22907300 1 Se Se40 1 0.10602200 0.27590800 0.91562900 1 Se Se41 1 0.60602200 0.72409200 0.58437100 1 Se Se42 1 0.89397800 0.72409200 0.08437100 1 Se Se43 1 0.39397800 0.27590800 0.41562900 1 Se Se44 1 0.06906800 0.75098300 0.54008200 1 Se Se45 1 0.56906800 0.24901700 0.95991800 1 Se Se46 1 0.93093200 0.24901700 0.45991800 1 Se Se47 1 0.43093200 0.75098300 0.04008200 1 " 541917,mp-541917,False,0.0,-1.785927389110708,1999,"# generated using pymatgen data_Na2Te4WO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.24997920 _cell_length_b 9.24997920 _cell_length_c 11.46642209 _cell_angle_alpha 75.91153499 _cell_angle_beta 75.91153499 _cell_angle_gamma 37.06312187 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Te4WO12 _chemical_formula_sum 'Na4 Te8 W2 O24' _cell_volume 571.47964682 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.56003600 0.01681900 0.26603700 1 Na Na1 1 0.98318100 0.43996400 0.23396300 1 Na Na2 1 0.43996400 0.98318100 0.73396300 1 Na Na3 1 0.01681900 0.56003600 0.76603700 1 Te Te4 1 0.30950800 0.87876500 0.40134100 1 Te Te5 1 0.12123500 0.69049200 0.09865900 1 Te Te6 1 0.69049200 0.12123500 0.59865900 1 Te Te7 1 0.87876500 0.30950800 0.90134100 1 Te Te8 1 0.48630300 0.82765300 0.06371800 1 Te Te9 1 0.17234700 0.51369700 0.43628200 1 Te Te10 1 0.51369700 0.17234700 0.93628200 1 Te Te11 1 0.82765300 0.48630300 0.56371800 1 W W12 1 0.66003200 0.33996800 0.25000000 1 W W13 1 0.33996800 0.66003200 0.75000000 1 O O14 1 0.49466600 0.28306900 0.33810200 1 O O15 1 0.71693100 0.50533400 0.16189800 1 O O16 1 0.50533400 0.71693100 0.66189800 1 O O17 1 0.28306900 0.49466600 0.83810200 1 O O18 1 0.68495000 0.83350200 0.07079100 1 O O19 1 0.16649800 0.31505000 0.42920900 1 O O20 1 0.31505000 0.16649800 0.92920900 1 O O21 1 0.83350200 0.68495000 0.57079100 1 O O22 1 0.64578300 0.67976300 0.41039900 1 O O23 1 0.32023700 0.35421700 0.08960100 1 O O24 1 0.35421700 0.32023700 0.58960100 1 O O25 1 0.67976300 0.64578300 0.91039900 1 O O26 1 0.31143600 0.00664500 0.24521300 1 O O27 1 0.99335500 0.68856400 0.25478700 1 O O28 1 0.68856400 0.99335500 0.75478700 1 O O29 1 0.00664500 0.31143600 0.74521300 1 O O30 1 0.39240100 0.63074600 0.36403800 1 O O31 1 0.36925400 0.60759900 0.13596200 1 O O32 1 0.60759900 0.36925400 0.63596200 1 O O33 1 0.63074600 0.39240100 0.86403800 1 O O34 1 0.83298200 0.11952300 0.14246900 1 O O35 1 0.88047700 0.16701800 0.35753100 1 O O36 1 0.16701800 0.88047700 0.85753100 1 O O37 1 0.11952300 0.83298200 0.64246900 1 " 541918,mp-541918,False,0.0,-1.7420901775317608,1999,"# generated using pymatgen data_Na2Te4MoO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.25685512 _cell_length_b 9.25685512 _cell_length_c 11.47201945 _cell_angle_alpha 75.60325388 _cell_angle_beta 75.60325388 _cell_angle_gamma 37.49256735 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Te4MoO12 _chemical_formula_sum 'Na4 Te8 Mo2 O24' _cell_volume 577.33703690 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.56277800 0.01681200 0.26394800 1 Na Na1 1 0.98318800 0.43722200 0.23605200 1 Na Na2 1 0.43722200 0.98318800 0.73605200 1 Na Na3 1 0.01681200 0.56277800 0.76394800 1 Te Te4 1 0.31978400 0.86957000 0.40361300 1 Te Te5 1 0.13043000 0.68021600 0.09638700 1 Te Te6 1 0.68021600 0.13043000 0.59638700 1 Te Te7 1 0.86957000 0.31978400 0.90361300 1 Te Te8 1 0.48386300 0.82925300 0.06655100 1 Te Te9 1 0.17074700 0.51613700 0.43344900 1 Te Te10 1 0.51613700 0.17074700 0.93344900 1 Te Te11 1 0.82925300 0.48386300 0.56655100 1 Mo Mo12 1 0.66199700 0.33800300 0.25000000 1 Mo Mo13 1 0.33800300 0.66199700 0.75000000 1 O O14 1 0.49128900 0.28654200 0.33804000 1 O O15 1 0.71345800 0.50871100 0.16196000 1 O O16 1 0.50871100 0.71345800 0.66196000 1 O O17 1 0.28654200 0.49128900 0.83804000 1 O O18 1 0.68390500 0.83404700 0.07094000 1 O O19 1 0.16595300 0.31609500 0.42906000 1 O O20 1 0.31609500 0.16595300 0.92906000 1 O O21 1 0.83404700 0.68390500 0.57094000 1 O O22 1 0.65115800 0.67355300 0.41065700 1 O O23 1 0.32644700 0.34884200 0.08934300 1 O O24 1 0.34884200 0.32644700 0.58934300 1 O O25 1 0.67355300 0.65115800 0.91065700 1 O O26 1 0.31368900 0.00461000 0.24701500 1 O O27 1 0.99539000 0.68631100 0.25298500 1 O O28 1 0.68631100 0.99539000 0.75298500 1 O O29 1 0.00461000 0.31368900 0.74701500 1 O O30 1 0.38762400 0.63385900 0.36593700 1 O O31 1 0.36614100 0.61237600 0.13406300 1 O O32 1 0.61237600 0.36614100 0.63406300 1 O O33 1 0.63385900 0.38762400 0.86593700 1 O O34 1 0.82520300 0.12795300 0.14373200 1 O O35 1 0.87204700 0.17479700 0.35626800 1 O O36 1 0.17479700 0.87204700 0.85626800 1 O O37 1 0.12795300 0.82520300 0.64373200 1 " 541923,mp-541923,False,0.03227546555555438,-0.3008450592071752,1999,"# generated using pymatgen data_TlCu5Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.92435900 _cell_length_b 12.92435900 _cell_length_c 3.94778800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCu5Se3 _chemical_formula_sum 'Tl4 Cu20 Se12' _cell_volume 659.43477907 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.10724500 0.10724500 0.00000000 1 Tl Tl1 1 0.60724500 0.39275500 0.50000000 1 Tl Tl2 1 0.39275500 0.60724500 0.50000000 1 Tl Tl3 1 0.89275500 0.89275500 0.00000000 1 Cu Cu4 1 0.18010100 0.81989900 0.00000000 1 Cu Cu5 1 0.31989900 0.31989900 0.50000000 1 Cu Cu6 1 0.68010100 0.68010100 0.50000000 1 Cu Cu7 1 0.81989900 0.18010100 0.00000000 1 Cu Cu8 1 0.42072500 0.21277100 0.00000000 1 Cu Cu9 1 0.71277100 0.07927500 0.50000000 1 Cu Cu10 1 0.28722900 0.92072500 0.50000000 1 Cu Cu11 1 0.57927500 0.78722900 0.00000000 1 Cu Cu12 1 0.07927500 0.71277100 0.50000000 1 Cu Cu13 1 0.92072500 0.28722900 0.50000000 1 Cu Cu14 1 0.21277100 0.42072500 0.00000000 1 Cu Cu15 1 0.78722900 0.57927500 0.00000000 1 Cu Cu16 1 0.39712400 0.01423000 0.00000000 1 Cu Cu17 1 0.51423000 0.10287600 0.50000000 1 Cu Cu18 1 0.48577000 0.89712400 0.50000000 1 Cu Cu19 1 0.60287600 0.98577000 0.00000000 1 Cu Cu20 1 0.10287600 0.51423000 0.50000000 1 Cu Cu21 1 0.89712400 0.48577000 0.50000000 1 Cu Cu22 1 0.01423000 0.39712400 0.00000000 1 Cu Cu23 1 0.98577000 0.60287600 0.00000000 1 Se Se24 1 0.39886800 0.39886800 0.00000000 1 Se Se25 1 0.89886800 0.10113200 0.50000000 1 Se Se26 1 0.10113200 0.89886800 0.50000000 1 Se Se27 1 0.60113200 0.60113200 0.00000000 1 Se Se28 1 0.17501600 0.61824400 0.00000000 1 Se Se29 1 0.11824400 0.32498400 0.50000000 1 Se Se30 1 0.88175600 0.67501600 0.50000000 1 Se Se31 1 0.82498400 0.38175600 0.00000000 1 Se Se32 1 0.32498400 0.11824400 0.50000000 1 Se Se33 1 0.67501600 0.88175600 0.50000000 1 Se Se34 1 0.61824400 0.17501600 0.00000000 1 Se Se35 1 0.38175600 0.82498400 0.00000000 1 " 541928,mp-541928,False,0.012027781607145016,-3.0402656821428584,1999,"# generated using pymatgen data_Sm3Re2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56107500 _cell_length_b 6.88128738 _cell_length_c 10.94235519 _cell_angle_alpha 76.75367758 _cell_angle_beta 75.48355205 _cell_angle_gamma 68.71731049 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Re2O9 _chemical_formula_sum 'Sm6 Re4 O18' _cell_volume 373.26505692 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.01348000 0.20989500 0.26903100 1 Sm Sm1 1 0.98652000 0.79010500 0.73096900 1 Sm Sm2 1 0.23327000 0.15226000 0.88427000 1 Sm Sm3 1 0.76673000 0.84774000 0.11573000 1 Sm Sm4 1 0.29996100 0.60526500 0.36971900 1 Sm Sm5 1 0.70003900 0.39473500 0.63028100 1 Re Re6 1 0.34547400 0.12690300 0.56774900 1 Re Re7 1 0.65452600 0.87309700 0.43225100 1 Re Re8 1 0.52002900 0.38674000 0.09329100 1 Re Re9 1 0.47997100 0.61326000 0.90670900 1 O O10 1 0.05760900 0.11677700 0.72104200 1 O O11 1 0.94239100 0.88322300 0.27895800 1 O O12 1 0.07196700 0.20794800 0.47435100 1 O O13 1 0.92803300 0.79205200 0.52564900 1 O O14 1 0.18679500 0.49313500 0.20201800 1 O O15 1 0.81320500 0.50686500 0.79798200 1 O O16 1 0.29019300 0.42216900 0.57664600 1 O O17 1 0.70980700 0.57783100 0.42335400 1 O O18 1 0.39455000 0.16713900 0.07276300 1 O O19 1 0.60545000 0.83286100 0.92723700 1 O O20 1 0.58646300 0.07665000 0.68806400 1 O O21 1 0.41353700 0.92335000 0.31193600 1 O O22 1 0.59625300 0.18967800 0.40173500 1 O O23 1 0.40374700 0.81032200 0.59826500 1 O O24 1 0.65865700 0.52721300 0.18121300 1 O O25 1 0.34134300 0.47278700 0.81878700 1 O O26 1 0.87200800 0.18763800 0.05976200 1 O O27 1 0.12799200 0.81236200 0.94023800 1 " 541931,mp-541931,False,0.14334179765306132,-0.19706336446428555,1999,"# generated using pymatgen data_ZnCdC4(SN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28244547 _cell_length_b 8.28244547 _cell_length_c 8.28244547 _cell_angle_alpha 94.66887421 _cell_angle_beta 94.66887421 _cell_angle_gamma 146.84622974 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCdC4(SN)4 _chemical_formula_sum 'Zn1 Cd1 C4 S4 N4' _cell_volume 297.80910812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.25000000 0.75000000 0.50000000 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.38303700 0.03321100 0.20136700 1 C C3 1 0.96678900 0.16815600 0.34982500 1 C C4 1 0.81833100 0.61696300 0.65017500 1 C C5 1 0.83184400 0.18166900 0.79863300 1 S S6 1 0.44771600 0.17281100 0.04220900 1 S S7 1 0.82718900 0.86939900 0.27490500 1 S S8 1 0.59449400 0.55228400 0.72509500 1 S S9 1 0.13060100 0.40550600 0.95779100 1 N N10 1 0.34369600 0.93520500 0.31514900 1 N N11 1 0.06479500 0.37994300 0.40849100 1 N N12 1 0.97145300 0.65630400 0.59150900 1 N N13 1 0.62005700 0.02854700 0.68485100 1 " 1193606,mp-1193606,False,0.0,-0.9992982976847286,1999,"# generated using pymatgen data_Cs3GeTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.41788179 _cell_length_b 11.41788179 _cell_length_c 10.44991088 _cell_angle_alpha 85.30079441 _cell_angle_beta 85.30079441 _cell_angle_gamma 80.23640820 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3GeTe3 _chemical_formula_sum 'Cs12 Ge4 Te12' _cell_volume 1334.87523802 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.39744900 0.60255100 0.75000000 1 Cs Cs1 1 0.60255100 0.39744900 0.25000000 1 Cs Cs2 1 0.75499000 0.80952700 0.68566700 1 Cs Cs3 1 0.19047300 0.24501000 0.81433300 1 Cs Cs4 1 0.24501000 0.19047300 0.31433300 1 Cs Cs5 1 0.80952700 0.75499000 0.18566700 1 Cs Cs6 1 0.08323000 0.91677000 0.75000000 1 Cs Cs7 1 0.91677000 0.08323000 0.25000000 1 Cs Cs8 1 0.40313000 0.78509700 0.36729000 1 Cs Cs9 1 0.21490300 0.59687000 0.13271000 1 Cs Cs10 1 0.59687000 0.21490300 0.63271000 1 Cs Cs11 1 0.78509700 0.40313000 0.86729000 1 Ge Ge12 1 0.43918200 0.92385200 0.96055500 1 Ge Ge13 1 0.07614800 0.56081800 0.53944500 1 Ge Ge14 1 0.56081800 0.07614800 0.03944500 1 Ge Ge15 1 0.92385200 0.43918200 0.46055500 1 Te Te16 1 0.42153300 0.95443000 0.71002800 1 Te Te17 1 0.04557000 0.57846800 0.78997200 1 Te Te18 1 0.57846700 0.04557000 0.28997200 1 Te Te19 1 0.95443000 0.42153300 0.21002800 1 Te Te20 1 0.70455400 0.54525800 0.52146800 1 Te Te21 1 0.45474200 0.29544600 0.97853200 1 Te Te22 1 0.29544600 0.45474200 0.47853200 1 Te Te23 1 0.54525800 0.70455400 0.02146800 1 Te Te24 1 0.22475800 0.94974900 0.07484800 1 Te Te25 1 0.05025100 0.77524200 0.42515200 1 Te Te26 1 0.77524200 0.05025100 0.92515200 1 Te Te27 1 0.94974900 0.22475800 0.57484800 1 " 541995,mp-541995,False,0.007084757685181131,-3.7809034476388885,1999,"# generated using pymatgen data_LaSiO3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12909442 _cell_length_b 7.12909442 _cell_length_c 10.99063400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000394 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSiO3F _chemical_formula_sum 'La6 Si6 O18 F6' _cell_volume 483.75124305 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.64318900 0.00000000 0.00000000 1 La La1 1 0.35681100 0.35681100 0.50000000 1 La La2 1 0.00000000 0.64318900 0.50000000 1 La La3 1 0.00000000 0.64318900 0.00000000 1 La La4 1 0.35681100 0.35681100 0.00000000 1 La La5 1 0.64318900 0.00000000 0.50000000 1 Si Si6 1 0.27219500 0.04700800 0.25000000 1 Si Si7 1 0.77481300 0.72780500 0.25000000 1 Si Si8 1 0.95299200 0.22518700 0.25000000 1 Si Si9 1 0.22518700 0.95299200 0.75000000 1 Si Si10 1 0.72780500 0.77481300 0.75000000 1 Si Si11 1 0.04700800 0.27219500 0.75000000 1 O O12 1 0.19478800 0.23657500 0.25000000 1 O O13 1 0.04178700 0.80521200 0.25000000 1 O O14 1 0.76342500 0.95821300 0.25000000 1 O O15 1 0.95821300 0.76342500 0.75000000 1 O O16 1 0.80521200 0.04178700 0.75000000 1 O O17 1 0.23657500 0.19478800 0.75000000 1 O O18 1 0.39656700 0.07771200 0.12289700 1 O O19 1 0.68114500 0.60343300 0.37710300 1 O O20 1 0.92228800 0.31885500 0.37710300 1 O O21 1 0.92228800 0.31885500 0.12289700 1 O O22 1 0.68114500 0.60343300 0.12289700 1 O O23 1 0.31885500 0.92228800 0.87710300 1 O O24 1 0.60343300 0.68114500 0.87710300 1 O O25 1 0.07771200 0.39656700 0.87710300 1 O O26 1 0.39656700 0.07771200 0.37710300 1 O O27 1 0.07771200 0.39656700 0.62289700 1 O O28 1 0.31885500 0.92228800 0.62289700 1 O O29 1 0.60343300 0.68114500 0.62289700 1 F F30 1 0.00000000 0.00000000 0.00000000 1 F F31 1 0.00000000 0.00000000 0.50000000 1 F F32 1 0.33333300 0.66666700 0.07336700 1 F F33 1 0.33333300 0.66666700 0.42663300 1 F F34 1 0.66666700 0.33333300 0.92663300 1 F F35 1 0.66666700 0.33333300 0.57336700 1 " 554203,mp-554203,False,0.0,-2.7352963869927542,1999,"# generated using pymatgen data_Li4Ga3Si3ClO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61536300 _cell_length_b 8.61536300 _cell_length_c 8.61536300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ga3Si3ClO12 _chemical_formula_sum 'Li8 Ga6 Si6 Cl2 O24' _cell_volume 639.47083543 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.82817900 0.82817900 0.17182100 1 Li Li1 1 0.17182100 0.17182100 0.17182100 1 Li Li2 1 0.67182100 0.67182100 0.67182100 1 Li Li3 1 0.32817900 0.67182100 0.32817900 1 Li Li4 1 0.32817900 0.32817900 0.67182100 1 Li Li5 1 0.17182100 0.82817900 0.82817900 1 Li Li6 1 0.82817900 0.17182100 0.82817900 1 Li Li7 1 0.67182100 0.32817900 0.32817900 1 Ga Ga8 1 0.00000000 0.75000000 0.50000000 1 Ga Ga9 1 0.25000000 0.50000000 0.00000000 1 Ga Ga10 1 0.50000000 0.00000000 0.75000000 1 Ga Ga11 1 0.50000000 0.00000000 0.25000000 1 Ga Ga12 1 0.00000000 0.25000000 0.50000000 1 Ga Ga13 1 0.75000000 0.50000000 0.00000000 1 Si Si14 1 0.00000000 0.50000000 0.25000000 1 Si Si15 1 0.50000000 0.75000000 0.00000000 1 Si Si16 1 0.50000000 0.25000000 0.00000000 1 Si Si17 1 0.00000000 0.50000000 0.75000000 1 Si Si18 1 0.75000000 0.00000000 0.50000000 1 Si Si19 1 0.25000000 0.00000000 0.50000000 1 Cl Cl20 1 0.00000000 0.00000000 0.00000000 1 Cl Cl21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.09843500 0.62662200 0.35411000 1 O O23 1 0.35411000 0.09843500 0.62662200 1 O O24 1 0.90156500 0.62662200 0.64589000 1 O O25 1 0.40156500 0.85411000 0.87337800 1 O O26 1 0.62662200 0.64589000 0.90156500 1 O O27 1 0.37337800 0.35411000 0.90156500 1 O O28 1 0.14589000 0.87337800 0.59843500 1 O O29 1 0.35411000 0.90156500 0.37337800 1 O O30 1 0.64589000 0.09843500 0.37337800 1 O O31 1 0.85411000 0.87337800 0.40156500 1 O O32 1 0.12662200 0.40156500 0.14589000 1 O O33 1 0.12662200 0.59843500 0.85411000 1 O O34 1 0.14589000 0.12662200 0.40156500 1 O O35 1 0.87337800 0.40156500 0.85411000 1 O O36 1 0.64589000 0.90156500 0.62662200 1 O O37 1 0.37337800 0.64589000 0.09843500 1 O O38 1 0.62662200 0.35411000 0.09843500 1 O O39 1 0.90156500 0.37337800 0.35411000 1 O O40 1 0.59843500 0.14589000 0.87337800 1 O O41 1 0.09843500 0.37337800 0.64589000 1 O O42 1 0.85411000 0.12662200 0.59843500 1 O O43 1 0.59843500 0.85411000 0.12662200 1 O O44 1 0.87337800 0.59843500 0.14589000 1 O O45 1 0.40156500 0.14589000 0.12662200 1 " 541996,mp-541996,False,0.006180343125000931,-3.2622370996875,1999,"# generated using pymatgen data_Pr2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52553200 _cell_length_b 8.83588100 _cell_length_c 10.01812450 _cell_angle_alpha 85.19682070 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2SiTeO4 _chemical_formula_sum 'Pr8 Si4 Te4 O16' _cell_volume 575.60475557 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.69533900 0.66535500 0.84739300 1 Pr Pr1 1 0.19533900 0.83464500 0.15260700 1 Pr Pr2 1 0.30466100 0.33464500 0.15260700 1 Pr Pr3 1 0.80466100 0.16535500 0.84739300 1 Pr Pr4 1 0.15209900 0.80596700 0.60509400 1 Pr Pr5 1 0.65209900 0.69403300 0.39490600 1 Pr Pr6 1 0.84790100 0.19403300 0.39490600 1 Pr Pr7 1 0.34790100 0.30596700 0.60509400 1 Si Si8 1 0.69026600 0.94346200 0.62616300 1 Si Si9 1 0.19026600 0.55653800 0.37383700 1 Si Si10 1 0.30973400 0.05653800 0.37383700 1 Si Si11 1 0.80973400 0.44346200 0.62616300 1 Te Te12 1 0.21288900 0.61577800 0.90610700 1 Te Te13 1 0.71288900 0.88422200 0.09389300 1 Te Te14 1 0.78711100 0.38422200 0.09389300 1 Te Te15 1 0.28711100 0.11577800 0.90610700 1 O O16 1 0.30647600 0.57836100 0.51714800 1 O O17 1 0.80647600 0.92163900 0.48285200 1 O O18 1 0.69352400 0.42163900 0.48285200 1 O O19 1 0.19352400 0.07836100 0.51714800 1 O O20 1 0.86672500 0.62385300 0.62612700 1 O O21 1 0.36672500 0.87614700 0.37387300 1 O O22 1 0.13327500 0.37614700 0.37387300 1 O O23 1 0.63327500 0.12385300 0.62612700 1 O O24 1 0.51032200 0.81717500 0.65557200 1 O O25 1 0.01032200 0.68282500 0.34442800 1 O O26 1 0.48967800 0.18282500 0.34442800 1 O O27 1 0.98967800 0.31717500 0.65557200 1 O O28 1 0.85872300 0.90983000 0.74902800 1 O O29 1 0.35872300 0.59017000 0.25097200 1 O O30 1 0.14127700 0.09017000 0.25097200 1 O O31 1 0.64127700 0.40983000 0.74902800 1 " 541997,mp-541997,False,0.0,-1.076569711575893,1999,"# generated using pymatgen data_K3FeSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.03077300 _cell_length_b 8.12893000 _cell_length_c 10.52816408 _cell_angle_alpha 52.45942231 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3FeSe3 _chemical_formula_sum 'K12 Fe4 Se12' _cell_volume 884.27364161 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.18959800 0.12876800 0.58206200 1 K K1 1 0.07991600 0.65381300 0.60255200 1 K K2 1 0.62867200 0.38395600 0.47704600 1 K K3 1 0.37132800 0.61604400 0.52295400 1 K K4 1 0.87132800 0.38395600 0.97704600 1 K K5 1 0.57991600 0.34618700 0.89744800 1 K K6 1 0.12867200 0.61604400 0.02295400 1 K K7 1 0.92008400 0.34618700 0.39744800 1 K K8 1 0.31040200 0.12876800 0.08206200 1 K K9 1 0.42008400 0.65381300 0.10255200 1 K K10 1 0.81040200 0.87123200 0.41793800 1 K K11 1 0.68959800 0.87123200 0.91793800 1 Fe Fe12 1 0.44311400 0.93953100 0.65186100 1 Fe Fe13 1 0.94311400 0.06046900 0.84813900 1 Fe Fe14 1 0.55688600 0.06046900 0.34813900 1 Fe Fe15 1 0.05688600 0.93953100 0.15186100 1 Se Se16 1 0.61204300 0.84443200 0.62500700 1 Se Se17 1 0.45136200 0.12623200 0.75959000 1 Se Se18 1 0.82749900 0.34994500 0.69171200 1 Se Se19 1 0.38795700 0.15556800 0.37499300 1 Se Se20 1 0.11204300 0.15556800 0.87499300 1 Se Se21 1 0.17250100 0.65005500 0.30828800 1 Se Se22 1 0.54863800 0.87376800 0.24041000 1 Se Se23 1 0.32749900 0.65005500 0.80828800 1 Se Se24 1 0.88795700 0.84443200 0.12500700 1 Se Se25 1 0.95136200 0.87376800 0.74041000 1 Se Se26 1 0.04863800 0.12623200 0.25959000 1 Se Se27 1 0.67250100 0.34994500 0.19171200 1 " 559820,mp-559820,False,0.0,-2.702853515803572,1999,"# generated using pymatgen data_LaSClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22704100 _cell_length_b 6.82492900 _cell_length_c 8.73515244 _cell_angle_alpha 66.15988172 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSClO4 _chemical_formula_sum 'La4 S4 Cl4 O16' _cell_volume 448.62140440 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.69248700 0.62110700 0.26869700 1 La La1 1 0.80751300 0.62110700 0.76869700 1 La La2 1 0.19248700 0.37889300 0.23130300 1 La La3 1 0.30751300 0.37889300 0.73130300 1 S S4 1 0.91820600 0.22425500 0.56604900 1 S S5 1 0.58179400 0.22425500 0.06604900 1 S S6 1 0.41820600 0.77574500 0.93395100 1 S S7 1 0.08179400 0.77574500 0.43395100 1 Cl Cl8 1 0.03602600 0.27385900 0.96890300 1 Cl Cl9 1 0.46397400 0.27385900 0.46890300 1 Cl Cl10 1 0.96397400 0.72614100 0.03109700 1 Cl Cl11 1 0.53602600 0.72614100 0.53109700 1 O O12 1 0.34905600 0.99226100 0.87050600 1 O O13 1 0.08798600 0.67615500 0.62422700 1 O O14 1 0.90868100 0.78165600 0.38508300 1 O O15 1 0.15094400 0.99226100 0.37050600 1 O O16 1 0.18137700 0.63332300 0.37994400 1 O O17 1 0.81862300 0.36667700 0.62005600 1 O O18 1 0.59131900 0.78165600 0.88508300 1 O O19 1 0.65094400 0.00773900 0.12949400 1 O O20 1 0.58798600 0.32384500 0.87577300 1 O O21 1 0.68137700 0.36667700 0.12005600 1 O O22 1 0.41201400 0.67615500 0.12422700 1 O O23 1 0.84905600 0.00773900 0.62949400 1 O O24 1 0.09131900 0.21834400 0.61491700 1 O O25 1 0.31862300 0.63332300 0.87994400 1 O O26 1 0.91201400 0.32384500 0.37577300 1 O O27 1 0.40868100 0.21834400 0.11491700 1 " 541998,mp-541998,False,0.0,-0.9643399159305557,1999,"# generated using pymatgen data_K3(FeSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58327200 _cell_length_b 11.20050000 _cell_length_c 12.28398400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3(FeSe2)2 _chemical_formula_sum 'K12 Fe8 Se16' _cell_volume 1043.35784585 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.08347300 0.25000000 0.76273000 1 K K1 1 0.58347300 0.25000000 0.73727000 1 K K2 1 0.91652700 0.75000000 0.23727000 1 K K3 1 0.41652700 0.75000000 0.26273000 1 K K4 1 0.07042100 0.42755300 0.13708300 1 K K5 1 0.57042100 0.07244700 0.36291700 1 K K6 1 0.92957900 0.92755300 0.86291700 1 K K7 1 0.42957900 0.57244700 0.63708300 1 K K8 1 0.92957900 0.57244700 0.86291700 1 K K9 1 0.42957900 0.92755300 0.63708300 1 K K10 1 0.07042100 0.07244700 0.13708300 1 K K11 1 0.57042100 0.42755300 0.36291700 1 Fe Fe12 1 0.05067400 0.36734100 0.47051900 1 Fe Fe13 1 0.55067400 0.13265900 0.02948100 1 Fe Fe14 1 0.94932600 0.86734100 0.52948100 1 Fe Fe15 1 0.44932600 0.63265900 0.97051900 1 Fe Fe16 1 0.94932600 0.63265900 0.52948100 1 Fe Fe17 1 0.44932600 0.86734100 0.97051900 1 Fe Fe18 1 0.05067400 0.13265900 0.47051900 1 Fe Fe19 1 0.55067400 0.36734100 0.02948100 1 Se Se20 1 0.15400900 0.55477800 0.39152600 1 Se Se21 1 0.65400900 0.94522200 0.10847400 1 Se Se22 1 0.84599100 0.05477800 0.60847400 1 Se Se23 1 0.34599100 0.44522200 0.89152600 1 Se Se24 1 0.84599100 0.44522200 0.60847400 1 Se Se25 1 0.34599100 0.05477800 0.89152600 1 Se Se26 1 0.15400900 0.94522200 0.39152600 1 Se Se27 1 0.65400900 0.55477800 0.10847400 1 Se Se28 1 0.30105300 0.25000000 0.53407400 1 Se Se29 1 0.80105300 0.25000000 0.96592600 1 Se Se30 1 0.69894700 0.75000000 0.46592600 1 Se Se31 1 0.19894700 0.75000000 0.03407400 1 Se Se32 1 0.40835300 0.25000000 0.16716500 1 Se Se33 1 0.90835300 0.25000000 0.33283500 1 Se Se34 1 0.59164700 0.75000000 0.83283500 1 Se Se35 1 0.09164700 0.75000000 0.66716500 1 " 542001,mp-542001,False,0.0,-4.060327398333333,1999,"# generated using pymatgen data_CeF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37092053 _cell_length_b 8.37092053 _cell_length_c 8.38321462 _cell_angle_alpha 63.19037792 _cell_angle_beta 63.19037792 _cell_angle_gamma 80.15613043 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeF4 _chemical_formula_sum 'Ce6 F24' _cell_volume 467.54387466 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.36853400 0.22394500 0.32931600 1 Ce Ce1 1 0.77605500 0.63146600 0.17068400 1 Ce Ce2 1 0.63146600 0.77605500 0.67068400 1 Ce Ce3 1 0.22394500 0.36853400 0.82931600 1 Ce Ce4 1 0.21208100 0.78791900 0.25000000 1 Ce Ce5 1 0.78791900 0.21208100 0.75000000 1 F F6 1 0.60372900 0.39627100 0.25000000 1 F F7 1 0.39627100 0.60372900 0.75000000 1 F F8 1 0.49699800 0.73873000 0.21773000 1 F F9 1 0.26127000 0.50300200 0.28227000 1 F F10 1 0.50300200 0.26127000 0.78227000 1 F F11 1 0.73873000 0.49699800 0.71773000 1 F F12 1 0.27651300 0.97093800 0.34757900 1 F F13 1 0.02906200 0.72348700 0.15242100 1 F F14 1 0.72348700 0.02906200 0.65242100 1 F F15 1 0.97093800 0.27651300 0.84757900 1 F F16 1 0.50000000 0.00000000 0.50000000 1 F F17 1 0.00000000 0.50000000 0.00000000 1 F F18 1 0.17336900 0.06553000 0.04464300 1 F F19 1 0.93447000 0.82663100 0.45535700 1 F F20 1 0.82663100 0.93447000 0.95535700 1 F F21 1 0.06553000 0.17336900 0.54464300 1 F F22 1 0.59579300 0.18532500 0.07299100 1 F F23 1 0.81467500 0.40420700 0.42700900 1 F F24 1 0.40420700 0.81467500 0.92700900 1 F F25 1 0.18532500 0.59579300 0.57299100 1 F F26 1 0.25983100 0.31780600 0.10476200 1 F F27 1 0.68219400 0.74016900 0.39523800 1 F F28 1 0.74016900 0.68219400 0.89523800 1 F F29 1 0.31780600 0.25983100 0.60476200 1 " 568357,mp-568357,False,0.0,-1.6016772626799998,1999,"# generated using pymatgen data_K4La6OsI14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.13146800 _cell_length_b 10.13146800 _cell_length_c 22.41990800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4La6OsI14 _chemical_formula_sum 'K8 La12 Os2 I28' _cell_volume 2301.32831129 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66789500 0.16789500 0.25000000 1 K K1 1 0.33210500 0.83210500 0.75000000 1 K K2 1 0.33210500 0.83210500 0.25000000 1 K K3 1 0.83210500 0.66789500 0.75000000 1 K K4 1 0.16789500 0.33210500 0.75000000 1 K K5 1 0.16789500 0.33210500 0.25000000 1 K K6 1 0.83210500 0.66789500 0.25000000 1 K K7 1 0.66789500 0.16789500 0.75000000 1 La La8 1 0.50000000 0.50000000 0.12859100 1 La La9 1 0.40917700 0.23156200 0.00000000 1 La La10 1 0.00000000 0.00000000 0.62859100 1 La La11 1 0.09082300 0.73156200 0.50000000 1 La La12 1 0.90917700 0.26843800 0.50000000 1 La La13 1 0.73156200 0.90917700 0.50000000 1 La La14 1 0.23156200 0.59082300 0.00000000 1 La La15 1 0.26843800 0.09082300 0.50000000 1 La La16 1 0.59082300 0.76843800 0.00000000 1 La La17 1 0.50000000 0.50000000 0.87140900 1 La La18 1 0.76843800 0.40917700 0.00000000 1 La La19 1 0.00000000 0.00000000 0.37140900 1 Os Os20 1 0.00000000 0.00000000 0.50000000 1 Os Os21 1 0.50000000 0.50000000 0.00000000 1 I I22 1 0.50000000 0.50000000 0.27724000 1 I I23 1 0.69321200 0.89731600 0.35369800 1 I I24 1 0.60268400 0.80678800 0.14630200 1 I I25 1 0.39731600 0.19321200 0.14630200 1 I I26 1 0.30678800 0.10268400 0.64630200 1 I I27 1 0.80024900 0.59336600 0.50000000 1 I I28 1 0.19321200 0.60268400 0.85369800 1 I I29 1 0.39731600 0.19321200 0.85369800 1 I I30 1 0.00000000 0.00000000 0.22276000 1 I I31 1 0.10268400 0.69321200 0.35369800 1 I I32 1 0.09336600 0.30024900 0.00000000 1 I I33 1 0.90663400 0.69975100 0.00000000 1 I I34 1 0.89731600 0.30678800 0.35369800 1 I I35 1 0.69321200 0.89731600 0.64630200 1 I I36 1 0.80678800 0.39731600 0.85369800 1 I I37 1 0.30024900 0.90663400 0.00000000 1 I I38 1 0.59336600 0.19975100 0.50000000 1 I I39 1 0.69975100 0.09336600 0.00000000 1 I I40 1 0.19975100 0.40663400 0.50000000 1 I I41 1 0.19321200 0.60268400 0.14630200 1 I I42 1 0.00000000 0.00000000 0.77724000 1 I I43 1 0.89731600 0.30678800 0.64630200 1 I I44 1 0.30678800 0.10268400 0.35369800 1 I I45 1 0.10268400 0.69321200 0.64630200 1 I I46 1 0.40663400 0.80024900 0.50000000 1 I I47 1 0.80678800 0.39731600 0.14630200 1 I I48 1 0.60268400 0.80678800 0.85369800 1 I I49 1 0.50000000 0.50000000 0.72276000 1 " 1193704,mp-1193704,False,0.16839800939880778,-2.496853567388889,1999,"# generated using pymatgen data_Mg2B(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52492621 _cell_length_b 6.52492621 _cell_length_c 8.40010328 _cell_angle_alpha 83.57119859 _cell_angle_beta 83.57119859 _cell_angle_gamma 81.69050475 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2B(PO5)2 _chemical_formula_sum 'Mg4 B2 P4 O20' _cell_volume 349.97929609 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.91882000 0.77523900 0.32517200 1 Mg Mg1 1 0.53665500 0.14125700 0.35013500 1 Mg Mg2 1 0.22476100 0.08118000 0.67482800 1 Mg Mg3 1 0.85874300 0.46334500 0.64986500 1 B B4 1 0.72944300 0.71773800 0.97268500 1 B B5 1 0.28226200 0.27055700 0.02731500 1 P P6 1 0.02935000 0.25385200 0.32342500 1 P P7 1 0.74614800 0.97065000 0.67657500 1 P P8 1 0.31985400 0.53939000 0.74147400 1 P P9 1 0.46061000 0.68014600 0.25852600 1 O O10 1 0.54460400 0.49595300 0.66725900 1 O O11 1 0.59007000 0.82469100 0.32559600 1 O O12 1 0.86756200 0.10422200 0.31754500 1 O O13 1 0.21537800 0.14782200 0.41528200 1 O O14 1 0.85217800 0.78462200 0.58471800 1 O O15 1 0.92755600 0.45463200 0.39833900 1 O O16 1 0.67483900 0.89246300 0.85482000 1 O O17 1 0.10753700 0.32516100 0.14518000 1 O O18 1 0.54536800 0.07244400 0.60166100 1 O O19 1 0.88967600 0.74739800 0.06799700 1 O O20 1 0.46988800 0.17910200 0.09657500 1 O O21 1 0.25260200 0.11032400 0.93200300 1 O O22 1 0.82089800 0.53011200 0.90342500 1 O O23 1 0.50404700 0.45539600 0.33274100 1 O O24 1 0.24586200 0.77060200 0.72252400 1 O O25 1 0.17530900 0.40993000 0.67440400 1 O O26 1 0.53533000 0.67802500 0.07312900 1 O O27 1 0.32197500 0.46467000 0.92687100 1 O O28 1 0.89577800 0.13243800 0.68245500 1 O O29 1 0.22939800 0.75413800 0.27747600 1 " 542090,mp-542090,False,0.023847582031240933,-2.999708661873041,1999,"# generated using pymatgen data_Na4Al3(SiO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95212200 _cell_length_b 8.95212200 _cell_length_c 8.95212200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Al3(SiO4)3 _chemical_formula_sum 'Na8 Al6 Si6 O24' _cell_volume 717.42742843 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.17600600 0.17600600 0.17600600 1 Na Na1 1 0.32399400 0.67600600 0.32399400 1 Na Na2 1 0.32399400 0.32399400 0.67600600 1 Na Na3 1 0.67600600 0.32399400 0.32399400 1 Na Na4 1 0.82399400 0.82399400 0.17600600 1 Na Na5 1 0.17600600 0.82399400 0.82399400 1 Na Na6 1 0.82399400 0.17600600 0.82399400 1 Na Na7 1 0.67600600 0.67600600 0.67600600 1 Al Al8 1 0.25000000 0.00000000 0.50000000 1 Al Al9 1 0.00000000 0.50000000 0.75000000 1 Al Al10 1 0.00000000 0.50000000 0.25000000 1 Al Al11 1 0.50000000 0.25000000 0.00000000 1 Al Al12 1 0.50000000 0.75000000 0.00000000 1 Al Al13 1 0.75000000 0.00000000 0.50000000 1 Si Si14 1 0.25000000 0.50000000 0.00000000 1 Si Si15 1 0.50000000 0.00000000 0.75000000 1 Si Si16 1 0.50000000 0.00000000 0.25000000 1 Si Si17 1 0.00000000 0.25000000 0.50000000 1 Si Si18 1 0.00000000 0.75000000 0.50000000 1 Si Si19 1 0.75000000 0.50000000 0.00000000 1 O O20 1 0.14915000 0.43601000 0.13895100 1 O O21 1 0.35085000 0.63895100 0.06399000 1 O O22 1 0.35085000 0.36104900 0.93601000 1 O O23 1 0.36104900 0.06399000 0.64915000 1 O O24 1 0.63895100 0.06399000 0.35085000 1 O O25 1 0.93601000 0.35085000 0.36104900 1 O O26 1 0.06399000 0.64915000 0.36104900 1 O O27 1 0.13895100 0.14915000 0.43601000 1 O O28 1 0.43601000 0.13895100 0.14915000 1 O O29 1 0.56399000 0.86104900 0.14915000 1 O O30 1 0.13895100 0.85085000 0.56399000 1 O O31 1 0.56399000 0.13895100 0.85085000 1 O O32 1 0.86104900 0.85085000 0.43601000 1 O O33 1 0.86104900 0.14915000 0.56399000 1 O O34 1 0.43601000 0.86104900 0.85085000 1 O O35 1 0.14915000 0.56399000 0.86104900 1 O O36 1 0.85085000 0.43601000 0.86104900 1 O O37 1 0.85085000 0.56399000 0.13895100 1 O O38 1 0.06399000 0.35085000 0.63895100 1 O O39 1 0.93601000 0.64915000 0.63895100 1 O O40 1 0.36104900 0.93601000 0.35085000 1 O O41 1 0.63895100 0.93601000 0.64915000 1 O O42 1 0.64915000 0.36104900 0.06399000 1 O O43 1 0.64915000 0.63895100 0.93601000 1 " 1238725,mp-1238725,False,0.0,-0.2832163921666667,1999,"# generated using pymatgen data_Zn5B3Ir7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.87975500 _cell_length_b 11.24760800 _cell_length_c 11.91320700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn5B3Ir7 _chemical_formula_sum 'Zn10 B6 Ir14' _cell_volume 385.87300840 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.75000000 0.19153800 1 Zn Zn1 1 0.50000000 0.25000000 0.80846200 1 Zn Zn2 1 0.50000000 0.45070500 0.13386100 1 Zn Zn3 1 0.50000000 0.54929500 0.86613900 1 Zn Zn4 1 0.50000000 0.04929500 0.13386100 1 Zn Zn5 1 0.50000000 0.95070500 0.86613900 1 Zn Zn6 1 0.50000000 0.36758300 0.34517700 1 Zn Zn7 1 0.50000000 0.63241700 0.65482300 1 Zn Zn8 1 0.50000000 0.13241700 0.34517700 1 Zn Zn9 1 0.50000000 0.86758300 0.65482300 1 B B10 1 0.50000000 0.75000000 0.96642200 1 B B11 1 0.50000000 0.25000000 0.03357800 1 B B12 1 0.50000000 0.88330300 0.40590700 1 B B13 1 0.50000000 0.11669700 0.59409300 1 B B14 1 0.50000000 0.61669700 0.40590700 1 B B15 1 0.50000000 0.38330300 0.59409300 1 Ir Ir16 1 0.00000000 0.00000000 0.50000000 1 Ir Ir17 1 0.00000000 0.50000000 0.50000000 1 Ir Ir18 1 0.00000000 0.75000000 0.82147900 1 Ir Ir19 1 0.00000000 0.25000000 0.17852100 1 Ir Ir20 1 0.00000000 0.75000000 0.47285600 1 Ir Ir21 1 0.00000000 0.25000000 0.52714400 1 Ir Ir22 1 0.00000000 0.87481500 0.03936400 1 Ir Ir23 1 0.00000000 0.12518500 0.96063600 1 Ir Ir24 1 0.00000000 0.62518500 0.03936400 1 Ir Ir25 1 0.00000000 0.37481500 0.96063600 1 Ir Ir26 1 0.00000000 0.92186100 0.27833900 1 Ir Ir27 1 0.00000000 0.07813900 0.72166100 1 Ir Ir28 1 0.00000000 0.57813900 0.27833900 1 Ir Ir29 1 0.00000000 0.42186100 0.72166100 1 " 20756,mp-20756,False,0.002479153111110577,-0.615883211111111,1999,"# generated using pymatgen data_LaTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17348100 _cell_length_b 4.17348100 _cell_length_c 8.06108400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTiGe _chemical_formula_sum 'La2 Ti2 Ge2' _cell_volume 140.40750693 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.34800600 1 La La1 1 0.50000000 0.00000000 0.65199400 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.21656700 1 Ge Ge5 1 0.00000000 0.50000000 0.78343300 1 " 568295,mp-568295,False,0.0,-1.4166803083712112,1999,"# generated using pymatgen data_Pr8(BCl)7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79377800 _cell_length_b 9.22605197 _cell_length_c 14.39302385 _cell_angle_alpha 91.55600318 _cell_angle_beta 97.81396885 _cell_angle_gamma 114.97643033 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr8(BCl)7 _chemical_formula_sum 'Pr16 B14 Cl14' _cell_volume 925.31531405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.95661100 0.83884800 0.19954200 1 Pr Pr1 1 0.48235000 0.83889900 0.19954700 1 Pr Pr2 1 0.78791300 0.28370900 0.58442300 1 Pr Pr3 1 0.72065400 0.72847500 0.42404200 1 Pr Pr4 1 0.23903300 0.57964200 0.74602900 1 Pr Pr5 1 0.60105000 0.71913500 0.96587600 1 Pr Pr6 1 0.51765000 0.16110100 0.80045300 1 Pr Pr7 1 0.27934600 0.27152500 0.57595800 1 Pr Pr8 1 0.76096700 0.42035800 0.25397100 1 Pr Pr9 1 0.09361400 0.70359500 0.96796200 1 Pr Pr10 1 0.28762400 0.42037200 0.25357400 1 Pr Pr11 1 0.04338900 0.16115200 0.80045800 1 Pr Pr12 1 0.90638600 0.29640500 0.03203800 1 Pr Pr13 1 0.71237600 0.57962800 0.74642600 1 Pr Pr14 1 0.39895000 0.28086500 0.03412400 1 Pr Pr15 1 0.21208700 0.71629100 0.41557700 1 B B16 1 0.25409500 0.46157400 0.93293700 1 B B17 1 0.67395200 0.46136400 0.93299900 1 B B18 1 0.82487200 0.42259400 0.87450200 1 B B19 1 0.17512800 0.57740600 0.12549800 1 B B20 1 0.12324000 0.63053300 0.23127600 1 B B21 1 0.36458600 0.35564600 0.74853600 1 B B22 1 0.74590500 0.53842600 0.06706300 1 B B23 1 0.87676000 0.36946700 0.76872400 1 B B24 1 0.63541400 0.64435400 0.25146400 1 B B25 1 0.57226300 0.57830200 0.13212000 1 B B26 1 0.42773700 0.42169800 0.86788000 1 B B27 1 0.03493900 0.42252700 0.87451400 1 B B28 1 0.32604800 0.53863600 0.06700100 1 B B29 1 0.96506100 0.57747300 0.12548600 1 Cl Cl30 1 0.36276000 0.11983500 0.21118200 1 Cl Cl31 1 0.86952300 0.13421200 0.20811200 1 Cl Cl32 1 0.63724000 0.88016500 0.78881800 1 Cl Cl33 1 0.08854300 0.96982400 0.39679600 1 Cl Cl34 1 0.96700500 0.63774700 0.57014300 1 Cl Cl35 1 0.13047700 0.86578800 0.79188800 1 Cl Cl36 1 0.03299500 0.36225300 0.42985700 1 Cl Cl37 1 0.00000000 0.00000000 0.00000000 1 Cl Cl38 1 0.91145700 0.03017600 0.60320400 1 Cl Cl39 1 0.45316100 0.63144300 0.56770000 1 Cl Cl40 1 0.54683900 0.36855700 0.43230000 1 Cl Cl41 1 0.42103100 0.03169100 0.60366300 1 Cl Cl42 1 0.50000000 0.00000000 0.00000000 1 Cl Cl43 1 0.57896900 0.96830900 0.39633700 1 " 542133,mp-542133,False,0.0333384240079333,-1.8072390275000008,1999,"# generated using pymatgen data_Ce3Si2S8Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77023305 _cell_length_b 8.77023305 _cell_length_c 11.04317067 _cell_angle_alpha 83.53050238 _cell_angle_beta 83.53050238 _cell_angle_gamma 52.14660829 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Si2S8Cl _chemical_formula_sum 'Ce6 Si4 S16 Cl2' _cell_volume 665.38056255 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.68309800 0.92691400 0.68602700 1 Ce Ce1 1 0.07308600 0.31690200 0.81397300 1 Ce Ce2 1 0.31690200 0.07308600 0.31397300 1 Ce Ce3 1 0.92691400 0.68309800 0.18602700 1 Ce Ce4 1 0.37927700 0.62072300 0.75000000 1 Ce Ce5 1 0.62072300 0.37927700 0.25000000 1 Si Si6 1 0.37130500 0.30856700 0.02993200 1 Si Si7 1 0.69143300 0.62869500 0.47006800 1 Si Si8 1 0.62869500 0.69143300 0.97006800 1 Si Si9 1 0.30856700 0.37130500 0.52993200 1 S S10 1 0.60409900 0.10397100 0.14225700 1 S S11 1 0.89602900 0.39590100 0.35774300 1 S S12 1 0.39590100 0.89602900 0.85774300 1 S S13 1 0.10397100 0.60409900 0.64225700 1 S S14 1 0.14266200 0.28833200 0.08526700 1 S S15 1 0.71166800 0.85733800 0.41473300 1 S S16 1 0.85733800 0.71166800 0.91473300 1 S S17 1 0.28833200 0.14266200 0.58526700 1 S S18 1 0.27616700 0.59243800 0.05126000 1 S S19 1 0.40756200 0.72383300 0.44874000 1 S S20 1 0.72383300 0.40756200 0.94874000 1 S S21 1 0.59243800 0.27616700 0.55126000 1 S S22 1 0.44158400 0.26278800 0.84026100 1 S S23 1 0.73721200 0.55841600 0.65973900 1 S S24 1 0.55841600 0.73721200 0.15973900 1 S S25 1 0.26278800 0.44158400 0.34026100 1 Cl Cl26 1 0.99426500 0.00573500 0.25000000 1 Cl Cl27 1 0.00573500 0.99426500 0.75000000 1 " 20746,mp-20746,False,0.0,-0.55589057125,1999,"# generated using pymatgen data_YbIn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87744743 _cell_length_b 5.87744743 _cell_length_c 7.72224900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.04353668 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn2Au _chemical_formula_sum 'Yb2 In4 Au2' _cell_volume 191.75048691 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.07585000 0.92415000 0.25000000 1 Yb Yb1 1 0.92415000 0.07585000 0.75000000 1 In In2 1 0.63412800 0.36587200 0.54998000 1 In In3 1 0.36587200 0.63412800 0.45002000 1 In In4 1 0.63412800 0.36587200 0.95002000 1 In In5 1 0.36587200 0.63412800 0.04998000 1 Au Au6 1 0.21106500 0.78893500 0.75000000 1 Au Au7 1 0.78893500 0.21106500 0.25000000 1 " 1078609,mp-1078609,False,0.43799873750000007,-0.26612901083333274,1999,"# generated using pymatgen data_SrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81403100 _cell_length_b 5.46099200 _cell_length_c 7.52612900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrN _chemical_formula_sum 'Sr4 N4' _cell_volume 156.75717092 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.75779900 0.62628500 1 Sr Sr1 1 0.25000000 0.74220100 0.12628500 1 Sr Sr2 1 0.75000000 0.24220100 0.37371500 1 Sr Sr3 1 0.75000000 0.25779900 0.87371500 1 N N4 1 0.25000000 0.26436500 0.62275900 1 N N5 1 0.25000000 0.23563500 0.12275900 1 N N6 1 0.75000000 0.73563500 0.37724100 1 N N7 1 0.75000000 0.76436500 0.87724100 1 " 1193896,mp-1193896,False,0.01512963816326618,-0.5157966760714287,1999,"# generated using pymatgen data_Ba2H4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81347600 _cell_length_b 8.14331500 _cell_length_c 10.28488900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2H4Pd _chemical_formula_sum 'Ba8 H16 Pd4' _cell_volume 486.89658368 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.85329300 0.40540500 1 Ba Ba1 1 0.25000000 0.35329300 0.09459500 1 Ba Ba2 1 0.75000000 0.14670700 0.59459500 1 Ba Ba3 1 0.75000000 0.64670700 0.90540500 1 Ba Ba4 1 0.25000000 0.01090000 0.83266000 1 Ba Ba5 1 0.25000000 0.51090000 0.66734000 1 Ba Ba6 1 0.75000000 0.98910000 0.16734000 1 Ba Ba7 1 0.75000000 0.48910000 0.33266000 1 H H8 1 0.25000000 0.17460000 0.57957500 1 H H9 1 0.25000000 0.67460000 0.92042500 1 H H10 1 0.75000000 0.82540000 0.42042500 1 H H11 1 0.75000000 0.32540000 0.07957500 1 H H12 1 0.25000000 0.47601300 0.39234700 1 H H13 1 0.25000000 0.97601300 0.10765300 1 H H14 1 0.75000000 0.52398700 0.60765300 1 H H15 1 0.75000000 0.02398700 0.89234700 1 H H16 1 0.99398700 0.17926200 0.34445300 1 H H17 1 0.50601300 0.67926200 0.15554700 1 H H18 1 0.49398700 0.82073800 0.65554700 1 H H19 1 0.00601300 0.32073800 0.84445300 1 H H20 1 0.00601300 0.82073800 0.65554700 1 H H21 1 0.49398700 0.32073800 0.84445300 1 H H22 1 0.50601300 0.17926200 0.34445300 1 H H23 1 0.99398700 0.67926200 0.15554700 1 Pd Pd24 1 0.25000000 0.25838500 0.41748000 1 Pd Pd25 1 0.25000000 0.75838500 0.08252000 1 Pd Pd26 1 0.75000000 0.74161500 0.58252000 1 Pd Pd27 1 0.75000000 0.24161500 0.91748000 1 " 9028,mp-9028,False,0.0,-1.4907168368749986,1999,"# generated using pymatgen data_PrBN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44658660 _cell_length_b 7.44658660 _cell_length_c 7.44658649 _cell_angle_alpha 110.47094518 _cell_angle_beta 110.47094518 _cell_angle_gamma 110.47095386 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrBN2 _chemical_formula_sum 'Pr6 B6 N12' _cell_volume 305.53929987 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.25000000 0.70438300 0.79561700 1 Pr Pr1 1 0.79561700 0.25000000 0.70438300 1 Pr Pr2 1 0.70438300 0.79561700 0.25000000 1 Pr Pr3 1 0.75000000 0.29561700 0.20438300 1 Pr Pr4 1 0.20438300 0.75000000 0.29561700 1 Pr Pr5 1 0.29561700 0.20438300 0.75000000 1 B B6 1 0.75000000 0.63096500 0.86903500 1 B B7 1 0.25000000 0.36903500 0.13096500 1 B B8 1 0.13096500 0.25000000 0.36903500 1 B B9 1 0.36903500 0.13096500 0.25000000 1 B B10 1 0.86903500 0.75000000 0.63096500 1 B B11 1 0.63096500 0.86903500 0.75000000 1 N N12 1 0.50953200 0.99046800 0.75000000 1 N N13 1 0.99046800 0.75000000 0.50953200 1 N N14 1 0.25000000 0.49046800 0.00953200 1 N N15 1 0.75000000 0.50953200 0.99046800 1 N N16 1 0.49046800 0.00953200 0.25000000 1 N N17 1 0.00953200 0.25000000 0.49046800 1 N N18 1 0.87165400 0.62834600 0.75000000 1 N N19 1 0.62834600 0.75000000 0.87165400 1 N N20 1 0.75000000 0.87165400 0.62834600 1 N N21 1 0.12834600 0.37165400 0.25000000 1 N N22 1 0.37165400 0.25000000 0.12834600 1 N N23 1 0.25000000 0.12834600 0.37165400 1 " 541915,mp-541915,False,0.0,-0.6988473126440974,1999,"# generated using pymatgen data_K2Ag(AsSe2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78588000 _cell_length_b 12.93318300 _cell_length_c 18.24459490 _cell_angle_alpha 53.00878137 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ag(AsSe2)3 _chemical_formula_sum 'K8 Ag4 As12 Se24' _cell_volume 1467.39190764 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.88957200 0.58961700 0.75724300 1 K K1 1 0.38957200 0.41038300 0.74275700 1 K K2 1 0.11042800 0.41038300 0.24275700 1 K K3 1 0.61042800 0.58961700 0.25724300 1 K K4 1 0.37142000 0.78561100 0.38636500 1 K K5 1 0.87142000 0.21438900 0.11363500 1 K K6 1 0.62858000 0.21438900 0.61363500 1 K K7 1 0.12858000 0.78561100 0.88636500 1 Ag Ag8 1 0.99287300 0.52762700 0.57219100 1 Ag Ag9 1 0.49287300 0.47237300 0.92780900 1 Ag Ag10 1 0.00712700 0.47237300 0.42780900 1 Ag Ag11 1 0.50712700 0.52762700 0.07219100 1 As As12 1 0.08881200 0.22027900 0.65531000 1 As As13 1 0.58881200 0.77972100 0.84469000 1 As As14 1 0.91118800 0.77972100 0.34469000 1 As As15 1 0.41118800 0.22027900 0.15531000 1 As As16 1 0.94430400 0.17086400 0.86487200 1 As As17 1 0.44430400 0.82913600 0.63512800 1 As As18 1 0.05569600 0.82913600 0.13512800 1 As As19 1 0.55569600 0.17086400 0.36487200 1 As As20 1 0.32713200 0.11693700 0.00567400 1 As As21 1 0.82713200 0.88306300 0.49432600 1 As As22 1 0.67286800 0.88306300 0.99432600 1 As As23 1 0.17286800 0.11693700 0.50567400 1 Se Se24 1 0.24233900 0.04872800 0.66134900 1 Se Se25 1 0.74233900 0.95127200 0.83865100 1 Se Se26 1 0.75766100 0.95127200 0.33865100 1 Se Se27 1 0.25766100 0.04872800 0.16134900 1 Se Se28 1 0.73260500 0.59195900 0.44206600 1 Se Se29 1 0.23260500 0.40804100 0.05793400 1 Se Se30 1 0.26739500 0.40804100 0.55793400 1 Se Se31 1 0.76739500 0.59195900 0.94206600 1 Se Se32 1 0.20356900 0.12010400 0.81007400 1 Se Se33 1 0.70356900 0.87989600 0.68992600 1 Se Se34 1 0.79643100 0.87989600 0.18992600 1 Se Se35 1 0.29643100 0.12010400 0.31007400 1 Se Se36 1 0.81677300 0.34969900 0.72739900 1 Se Se37 1 0.31677300 0.65030100 0.77260100 1 Se Se38 1 0.18322700 0.65030100 0.27260100 1 Se Se39 1 0.68322700 0.34969900 0.22739900 1 Se Se40 1 0.09619400 0.28232800 0.91865800 1 Se Se41 1 0.59619400 0.71767200 0.58134200 1 Se Se42 1 0.90380600 0.71767200 0.08134200 1 Se Se43 1 0.40380600 0.28232800 0.41865800 1 Se Se44 1 0.07434300 0.75172900 0.53947700 1 Se Se45 1 0.57434300 0.24827100 0.96052300 1 Se Se46 1 0.92565700 0.24827100 0.46052300 1 Se Se47 1 0.42565700 0.75172900 0.03947700 1 " 1196481,mp-1196481,False,0.0008889205555560054,-2.2549550725,1999,"# generated using pymatgen data_Sr3Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68607500 _cell_length_b 9.40474031 _cell_length_c 9.74698361 _cell_angle_alpha 98.36066533 _cell_angle_beta 110.05402150 _cell_angle_gamma 101.49872770 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Te4O11 _chemical_formula_sum 'Sr6 Te8 O22' _cell_volume 630.83469358 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.47365400 0.33330300 0.32316900 1 Sr Sr1 1 0.04257100 0.37595200 0.53009300 1 Sr Sr2 1 0.48641800 0.82592000 0.82623400 1 Sr Sr3 1 0.31620100 0.21456100 0.88527400 1 Sr Sr4 1 0.86942300 0.76502300 0.58905600 1 Sr Sr5 1 0.88697300 0.25310200 0.08872200 1 Te Te6 1 0.10276800 0.93441700 0.00479400 1 Te Te7 1 0.20011100 0.54695600 0.98220800 1 Te Te8 1 0.64088800 0.98963000 0.25254700 1 Te Te9 1 0.25768800 0.65635600 0.41032500 1 Te Te10 1 0.72188300 0.59461600 0.16490900 1 Te Te11 1 0.67818200 0.10330900 0.66802400 1 Te Te12 1 0.68274700 0.48780500 0.74968500 1 Te Te13 1 0.16325200 0.04378300 0.43377500 1 O O14 1 0.73817000 0.19679300 0.33997400 1 O O15 1 0.13116200 0.19072100 0.32084400 1 O O16 1 0.37992500 0.52595300 0.51451600 1 O O17 1 0.87079300 0.92919000 0.37240100 1 O O18 1 0.70058300 0.98826200 0.08206800 1 O O19 1 0.15251300 0.14951100 0.60795800 1 O O20 1 0.79006900 0.48395400 0.60218500 1 O O21 1 0.47461700 0.15341800 0.51604100 1 O O22 1 0.88701300 0.43622000 0.90002400 1 O O23 1 0.34792000 0.07771500 0.11211900 1 O O24 1 0.57585600 0.11381000 0.81828100 1 O O25 1 0.01669100 0.50792000 0.30230000 1 O O26 1 0.75066700 0.69645300 0.82299300 1 O O27 1 0.60632200 0.89356700 0.60161400 1 O O28 1 0.18542800 0.74225400 0.56252500 1 O O29 1 0.16903300 0.85519300 0.84604800 1 O O30 1 0.98123500 0.06868600 0.90718700 1 O O31 1 0.21632000 0.44957100 0.80666100 1 O O32 1 0.22963400 0.39487900 0.08843500 1 O O33 1 0.49234700 0.66000600 0.05177600 1 O O34 1 0.62055500 0.38729300 0.07963800 1 O O35 1 0.66528800 0.59559900 0.33649500 1 " 7120,mp-7120,False,0.013630528999997615,-0.3625633730000004,1999,"# generated using pymatgen data_Sm(AlSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22437023 _cell_length_b 4.22437023 _cell_length_c 6.71877000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000359 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm(AlSi)2 _chemical_formula_sum 'Sm1 Al2 Si2' _cell_volume 103.83513623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.35751600 1 Al Al2 1 0.33333300 0.66666700 0.64248400 1 Si Si3 1 0.66666700 0.33333300 0.73455200 1 Si Si4 1 0.33333300 0.66666700 0.26544800 1 " 1197853,mp-1197853,False,0.04827034451822865,-1.459637102632004,1999,"# generated using pymatgen data_CsH2SNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65417400 _cell_length_b 8.32305468 _cell_length_c 8.72321792 _cell_angle_alpha 115.27251358 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsH2SNO3 _chemical_formula_sum 'Cs4 H8 S4 N4 O12' _cell_volume 502.53268021 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.64600100 0.81629000 0.55951400 1 Cs Cs1 1 0.14600100 0.18371000 0.94048600 1 Cs Cs2 1 0.35399900 0.18371000 0.44048600 1 Cs Cs3 1 0.85399900 0.81629000 0.05951400 1 H H4 1 0.49249900 0.47039400 0.15924800 1 H H5 1 0.99249900 0.52960600 0.34075200 1 H H6 1 0.50750100 0.52960600 0.84075200 1 H H7 1 0.00750100 0.47039400 0.65924800 1 H H8 1 0.61747200 0.35656100 0.23572100 1 H H9 1 0.11747200 0.64343900 0.26427900 1 H H10 1 0.38252800 0.64343900 0.76427900 1 H H11 1 0.88252800 0.35656100 0.73572100 1 S S12 1 0.65161600 0.27131600 0.95507700 1 S S13 1 0.15161600 0.72868400 0.54492300 1 S S14 1 0.34838400 0.72868400 0.04492300 1 S S15 1 0.84838400 0.27131600 0.45507700 1 N N16 1 0.53740400 0.34556900 0.13623100 1 N N17 1 0.03740400 0.65443100 0.36376900 1 N N18 1 0.46259600 0.65443100 0.86376900 1 N N19 1 0.96259600 0.34556900 0.63623100 1 O O20 1 0.78725800 0.40359700 0.96856800 1 O O21 1 0.28725800 0.59640300 0.53143200 1 O O22 1 0.21274200 0.59640300 0.03143200 1 O O23 1 0.71274200 0.40359700 0.46856800 1 O O24 1 0.51910300 0.25378500 0.82604100 1 O O25 1 0.01910300 0.74621500 0.67395900 1 O O26 1 0.48089700 0.74621500 0.17395900 1 O O27 1 0.98089700 0.25378500 0.32604100 1 O O28 1 0.72820800 0.10157500 0.93393900 1 O O29 1 0.22820800 0.89842500 0.56606100 1 O O30 1 0.27179200 0.89842500 0.06606100 1 O O31 1 0.77179200 0.10157500 0.43393900 1 " 555850,mp-555850,False,0.010321721111110627,-3.2738744018750006,1999,"# generated using pymatgen data_LuSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.55924201 _cell_length_b 8.55924201 _cell_length_c 8.55924195 _cell_angle_alpha 26.81409896 _cell_angle_beta 26.81409896 _cell_angle_gamma 26.81410162 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSF _chemical_formula_sum 'Lu2 S2 F2' _cell_volume 112.51870008 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Lu Lu1 1 0.50000000 0.50000000 0.50000000 1 S S2 1 0.39078900 0.39078900 0.39078900 1 S S3 1 0.60921100 0.60921100 0.60921100 1 F F4 1 0.16736500 0.16736500 0.16736500 1 F F5 1 0.83263500 0.83263500 0.83263500 1 " 1197888,mp-1197888,False,0.7869169072916664,0.4196132177083329,1999,"# generated using pymatgen data_InAu(I4N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10862700 _cell_length_b 12.88062600 _cell_length_c 19.89954400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InAu(I4N)2 _chemical_formula_sum 'In4 Au4 I32 N8' _cell_volume 2078.39178948 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.61802900 0.82384600 0.25000000 1 In In1 1 0.88197100 0.32384600 0.25000000 1 In In2 1 0.38197100 0.17615400 0.75000000 1 In In3 1 0.11802900 0.67615400 0.75000000 1 Au Au4 1 0.50000000 0.50000000 0.00000000 1 Au Au5 1 0.00000000 0.00000000 0.50000000 1 Au Au6 1 0.50000000 0.50000000 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 I I8 1 0.76649200 0.59296400 0.94670900 1 I I9 1 0.73350800 0.09296400 0.55329100 1 I I10 1 0.23350800 0.40703600 0.44670900 1 I I11 1 0.26649200 0.90703600 0.05329100 1 I I12 1 0.23350800 0.40703600 0.05329100 1 I I13 1 0.26649200 0.90703600 0.44670900 1 I I14 1 0.76649200 0.59296400 0.55329100 1 I I15 1 0.73350800 0.09296400 0.94670900 1 I I16 1 0.76737100 0.39846700 0.04748600 1 I I17 1 0.73262900 0.89846700 0.45251400 1 I I18 1 0.23262900 0.60153300 0.54748600 1 I I19 1 0.26737100 0.10153300 0.95251400 1 I I20 1 0.23262900 0.60153300 0.95251400 1 I I21 1 0.26737100 0.10153300 0.54748600 1 I I22 1 0.76737100 0.39846700 0.45251400 1 I I23 1 0.73262900 0.89846700 0.04748600 1 I I24 1 0.95347700 0.83208300 0.25000000 1 I I25 1 0.54652300 0.33208300 0.25000000 1 I I26 1 0.04652300 0.16791700 0.75000000 1 I I27 1 0.45347700 0.66791700 0.75000000 1 I I28 1 0.45564900 0.00763600 0.25000000 1 I I29 1 0.04435100 0.50763600 0.25000000 1 I I30 1 0.54435100 0.99236400 0.75000000 1 I I31 1 0.95564900 0.49236400 0.75000000 1 I I32 1 0.50563500 0.71394600 0.13591200 1 I I33 1 0.99436500 0.21394600 0.36408800 1 I I34 1 0.49436500 0.28605400 0.63591200 1 I I35 1 0.00563500 0.78605400 0.86408800 1 I I36 1 0.49436500 0.28605400 0.86408800 1 I I37 1 0.00563500 0.78605400 0.63591200 1 I I38 1 0.50563500 0.71394600 0.36408800 1 I I39 1 0.99436500 0.21394600 0.13591200 1 N N40 1 0.48828300 0.84383200 0.89561300 1 N N41 1 0.01171700 0.34383200 0.60438700 1 N N42 1 0.51171700 0.15616800 0.39561300 1 N N43 1 0.98828300 0.65616800 0.10438700 1 N N44 1 0.51171700 0.15616800 0.10438700 1 N N45 1 0.98828300 0.65616800 0.39561300 1 N N46 1 0.48828300 0.84383200 0.60438700 1 N N47 1 0.01171700 0.34383200 0.89561300 1 " 6560,mp-6560,False,0.01882982226250096,-2.185457183725,1999,"# generated using pymatgen data_KSO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81599700 _cell_length_b 4.70904400 _cell_length_c 7.15126178 _cell_angle_alpha 71.65419885 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSO2F _chemical_formula_sum 'K2 S2 O4 F2' _cell_volume 185.90262058 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.84352800 0.28936100 1 K K1 1 0.25000000 0.15647200 0.71063900 1 S S2 1 0.75000000 0.60055300 0.81537900 1 S S3 1 0.25000000 0.39944700 0.18462100 1 O O4 1 0.53978000 0.66545600 0.69241700 1 O O5 1 0.03978000 0.33454400 0.30758300 1 O O6 1 0.46022000 0.33454400 0.30758300 1 O O7 1 0.96022000 0.66545600 0.69241700 1 F F8 1 0.25000000 0.80895200 0.11703000 1 F F9 1 0.75000000 0.19104800 0.88296900 1 " 560776,mp-560776,False,0.009404644615385926,-2.6295940332051275,1999,"# generated using pymatgen data_Sr3Cu3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51605534 _cell_length_b 9.51605534 _cell_length_c 17.43975502 _cell_angle_alpha 63.87290063 _cell_angle_beta 63.87290063 _cell_angle_gamma 30.49970552 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Cu3(PO4)4 _chemical_formula_sum 'Sr6 Cu6 P8 O32' _cell_volume 713.16571720 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.84671600 0.45702100 0.36304000 1 Sr Sr1 1 0.54297900 0.15328400 0.13696000 1 Sr Sr2 1 0.28780900 0.71219100 0.75000000 1 Sr Sr3 1 0.71219100 0.28780900 0.25000000 1 Sr Sr4 1 0.45702100 0.84671600 0.86304000 1 Sr Sr5 1 0.15328400 0.54297900 0.63696000 1 Cu Cu6 1 0.16296300 0.63600600 0.96990900 1 Cu Cu7 1 0.63600600 0.16296300 0.46990900 1 Cu Cu8 1 0.36399400 0.83703700 0.53009100 1 Cu Cu9 1 0.83703700 0.36399400 0.03009100 1 Cu Cu10 1 0.50000000 0.00000000 0.00000000 1 Cu Cu11 1 0.00000000 0.50000000 0.50000000 1 P P12 1 0.18476200 0.78122800 0.10118900 1 P P13 1 0.47654900 0.96164600 0.61978900 1 P P14 1 0.96164600 0.47654900 0.11978900 1 P P15 1 0.03835400 0.52345100 0.88021100 1 P P16 1 0.52345100 0.03835400 0.38021100 1 P P17 1 0.81523800 0.21877200 0.89881100 1 P P18 1 0.21877200 0.81523800 0.39881100 1 P P19 1 0.78122800 0.18476200 0.60118900 1 O O20 1 0.19909700 0.30323700 0.40403100 1 O O21 1 0.68836800 0.13090500 0.57748200 1 O O22 1 0.62948200 0.24219400 0.96988700 1 O O23 1 0.21258600 0.35592300 0.04622200 1 O O24 1 0.24219400 0.62948200 0.46988700 1 O O25 1 0.69676300 0.80090300 0.09596900 1 O O26 1 0.64407700 0.78741400 0.45377800 1 O O27 1 0.30323700 0.19909700 0.90403100 1 O O28 1 0.75780600 0.37051800 0.53011300 1 O O29 1 0.34868600 0.92028900 0.62231000 1 O O30 1 0.92028900 0.34868600 0.12231000 1 O O31 1 0.13090500 0.68836800 0.07748200 1 O O32 1 0.39367100 0.69967700 0.31236300 1 O O33 1 0.35592300 0.21258600 0.54622200 1 O O34 1 0.88394700 0.10069700 0.11378400 1 O O35 1 0.39777400 0.03689000 0.70525300 1 O O36 1 0.96311000 0.60222600 0.79474700 1 O O37 1 0.65131400 0.07971100 0.37769000 1 O O38 1 0.60222600 0.96311000 0.29474700 1 O O39 1 0.10069700 0.88394700 0.61378400 1 O O40 1 0.60632900 0.30032300 0.68763700 1 O O41 1 0.86909500 0.31163200 0.92251800 1 O O42 1 0.80090300 0.69676300 0.59596900 1 O O43 1 0.31163200 0.86909500 0.42251800 1 O O44 1 0.11605300 0.89930300 0.88621600 1 O O45 1 0.69967700 0.39367100 0.81236300 1 O O46 1 0.89930300 0.11605300 0.38621600 1 O O47 1 0.37051800 0.75780600 0.03011300 1 O O48 1 0.07971100 0.65131400 0.87769000 1 O O49 1 0.30032300 0.60632900 0.18763700 1 O O50 1 0.78741400 0.64407700 0.95377800 1 O O51 1 0.03689000 0.39777400 0.20525300 1 " 1198016,mp-1198016,False,0.0,-1.8130479384375002,1999,"# generated using pymatgen data_DyP3(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81669400 _cell_length_b 8.14158620 _cell_length_c 11.03424362 _cell_angle_alpha 79.92890181 _cell_angle_beta 74.71772400 _cell_angle_gamma 69.07036329 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyP3(HO)6 _chemical_formula_sum 'Dy2 P6 H12 O12' _cell_volume 468.92022963 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.50000000 0.50000000 1 Dy Dy1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.15569200 0.03997700 0.64864000 1 P P3 1 0.84430800 0.96002300 0.35136000 1 P P4 1 0.58688300 0.53452500 0.29170900 1 P P5 1 0.41311700 0.46547500 0.70829100 1 P P6 1 0.67126000 0.74082000 0.91666100 1 P P7 1 0.32874000 0.25918000 0.08333900 1 H H8 1 0.03117000 0.93467300 0.62048500 1 H H9 1 0.41367100 0.93467300 0.62048500 1 H H10 1 0.96883000 0.06532700 0.37951500 1 H H11 1 0.58632900 0.06532700 0.37951500 1 H H12 1 0.67606600 0.47930500 0.16856300 1 H H13 1 0.32393400 0.52069500 0.83143700 1 H H14 1 0.50241900 0.72124800 0.27391400 1 H H15 1 0.49758100 0.27875200 0.72608600 1 H H16 1 0.76558100 0.55546500 0.91337400 1 H H17 1 0.23441900 0.44453500 0.08662600 1 H H18 1 0.70372900 0.80485200 0.78769000 1 H H19 1 0.29627100 0.19514800 0.21231000 1 O O20 1 0.11885400 0.20555500 0.55673700 1 O O21 1 0.88114600 0.79444500 0.44326300 1 O O22 1 0.07392600 0.06357400 0.78857400 1 O O23 1 0.92607400 0.93642600 0.21142600 1 O O24 1 0.83735900 0.79488800 0.97698200 1 O O25 1 0.39077100 0.79488800 0.97698200 1 O O26 1 0.16264100 0.20511200 0.02301800 1 O O27 1 0.60922900 0.20511200 0.02301800 1 O O28 1 0.80902700 0.47235000 0.35561400 1 O O29 1 0.36300800 0.47235000 0.35561400 1 O O30 1 0.19097300 0.52765000 0.64438600 1 O O31 1 0.63699200 0.52765000 0.64438600 1 " 560733,mp-560733,False,0.3036476185000003,-0.9990084678750002,1999,"# generated using pymatgen data_CrHg3(SO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.33175100 _cell_length_b 7.71704000 _cell_length_c 7.72470242 _cell_angle_alpha 60.53722996 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHg3(SO2)2 _chemical_formula_sum 'Cr4 Hg12 S8 O16' _cell_volume 795.75720869 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.40246400 0.37911000 0.39497500 1 Cr Cr1 1 0.90246400 0.62089000 0.10502500 1 Cr Cr2 1 0.59753600 0.62089000 0.60502500 1 Cr Cr3 1 0.09753600 0.37911000 0.89497500 1 Hg Hg4 1 0.36288800 0.88937400 0.42080800 1 Hg Hg5 1 0.86288800 0.11062600 0.07919200 1 Hg Hg6 1 0.54415100 0.17183900 0.12962400 1 Hg Hg7 1 0.83619200 0.59926700 0.60870700 1 Hg Hg8 1 0.04415100 0.82816100 0.37037600 1 Hg Hg9 1 0.66380800 0.59926700 0.10870700 1 Hg Hg10 1 0.63711200 0.11062600 0.57919200 1 Hg Hg11 1 0.95584900 0.17183900 0.62962400 1 Hg Hg12 1 0.33619200 0.40073300 0.89129300 1 Hg Hg13 1 0.13711200 0.88937400 0.92080800 1 Hg Hg14 1 0.16380800 0.40073300 0.39129300 1 Hg Hg15 1 0.45584900 0.82816100 0.87037600 1 S S16 1 0.60004700 0.93174600 0.92924500 1 S S17 1 0.10004700 0.06825400 0.57075500 1 S S18 1 0.81668400 0.24241500 0.73757000 1 S S19 1 0.68331600 0.24241500 0.23757000 1 S S20 1 0.31668400 0.75758500 0.76243000 1 S S21 1 0.18331600 0.75758500 0.26243000 1 S S22 1 0.39995300 0.06825400 0.07075500 1 S S23 1 0.89995300 0.93174600 0.42924500 1 O O24 1 0.53976600 0.82505600 0.45701200 1 O O25 1 0.81066000 0.68984400 0.17539000 1 O O26 1 0.12475400 0.50551200 0.01059700 1 O O27 1 0.37524600 0.50551200 0.51059700 1 O O28 1 0.87524600 0.49448800 0.98940300 1 O O29 1 0.62475400 0.49448800 0.48940300 1 O O30 1 0.96282100 0.48299800 0.30629700 1 O O31 1 0.53717900 0.48299800 0.80629700 1 O O32 1 0.46282100 0.51700200 0.19370300 1 O O33 1 0.03717900 0.51700200 0.69370300 1 O O34 1 0.68934000 0.68984400 0.67539000 1 O O35 1 0.18934000 0.31015600 0.82461000 1 O O36 1 0.31066000 0.31015600 0.32461000 1 O O37 1 0.96023400 0.82505600 0.95701200 1 O O38 1 0.46023400 0.17494400 0.54298800 1 O O39 1 0.03976600 0.17494400 0.04298800 1 " 552963,mp-552963,False,0.0,-3.261532757083334,1999,"# generated using pymatgen data_Pr2Ti2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.02598015 _cell_length_b 12.02598015 _cell_length_c 12.02598015 _cell_angle_alpha 161.39048286 _cell_angle_beta 161.39048286 _cell_angle_gamma 26.43617744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ti2S2O5 _chemical_formula_sum 'Pr2 Ti2 S2 O5' _cell_volume 177.05331916 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.66570400 0.66570400 0.00000000 1 Pr Pr1 1 0.33429600 0.33429600 0.00000000 1 Ti Ti2 1 0.07736400 0.07736400 0.00000000 1 Ti Ti3 1 0.92263600 0.92263600 0.00000000 1 S S4 1 0.79670400 0.79670400 0.00000000 1 S S5 1 0.20329600 0.20329600 0.00000000 1 O O6 1 0.09604200 0.59604200 0.50000000 1 O O7 1 0.90395800 0.40395800 0.50000000 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.40395800 0.90395800 0.50000000 1 O O10 1 0.59604200 0.09604200 0.50000000 1 " 6509,mp-6509,False,0.0,-3.113827128888889,1999,"# generated using pymatgen data_Sr3GaO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51718737 _cell_length_b 7.51718737 _cell_length_c 7.51718737 _cell_angle_alpha 125.79058888 _cell_angle_beta 125.79058888 _cell_angle_gamma 80.23259449 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3GaO4F _chemical_formula_sum 'Sr6 Ga2 O8 F2' _cell_volume 269.73708186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.83256700 0.33256700 0.16513300 1 Sr Sr1 1 0.33256700 0.16743300 0.50000000 1 Sr Sr2 1 0.66743300 0.83256700 0.50000000 1 Sr Sr3 1 0.16743300 0.66743300 0.83486700 1 Sr Sr4 1 0.25000000 0.25000000 0.00000000 1 Sr Sr5 1 0.75000000 0.75000000 0.00000000 1 Ga Ga6 1 0.75000000 0.25000000 0.50000000 1 Ga Ga7 1 0.25000000 0.75000000 0.50000000 1 O O8 1 0.49667900 0.99667900 0.20513000 1 O O9 1 0.20845100 0.70845100 0.20513000 1 O O10 1 0.50332100 0.00332100 0.79487000 1 O O11 1 0.00332100 0.20845100 0.50000000 1 O O12 1 0.70845100 0.50332100 0.50000000 1 O O13 1 0.99667900 0.79154900 0.50000000 1 O O14 1 0.29154900 0.49667900 0.50000000 1 O O15 1 0.79154900 0.29154900 0.79487000 1 F F16 1 0.50000000 0.50000000 0.00000000 1 F F17 1 0.00000000 0.00000000 0.00000000 1 " 560638,mp-560638,False,0.0,-3.3845456482068963,1999,"# generated using pymatgen data_Na2U2Si(O4F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.53454832 _cell_length_b 10.53454832 _cell_length_c 10.53454832 _cell_angle_alpha 141.02614173 _cell_angle_beta 141.02614173 _cell_angle_gamma 56.29851241 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2U2Si(O4F)2 _chemical_formula_sum 'Na4 U4 Si2 O16 F4' _cell_volume 458.84921016 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.37500000 0.12500000 0.25000000 1 Na Na1 1 0.87500000 0.12500000 0.25000000 1 Na Na2 1 0.87500000 0.12500000 0.75000000 1 Na Na3 1 0.87500000 0.62500000 0.75000000 1 U U4 1 0.67374100 0.67374100 0.00000000 1 U U5 1 0.07625900 0.57625900 0.50000000 1 U U6 1 0.42374100 0.92374100 0.50000000 1 U U7 1 0.32625900 0.32625900 0.00000000 1 Si Si8 1 0.25000000 0.75000000 0.50000000 1 Si Si9 1 0.50000000 0.50000000 0.00000000 1 O O10 1 0.44245700 0.61939100 0.17693400 1 O O11 1 0.36939100 0.69245700 0.67693400 1 O O12 1 0.67269500 0.93485000 0.26215500 1 O O13 1 0.58946000 0.32730500 0.26215500 1 O O14 1 0.07730500 0.83946000 0.76215500 1 O O15 1 0.38060900 0.55754300 0.82306600 1 O O16 1 0.06515000 0.32730500 0.73784500 1 O O17 1 0.44245700 0.26552300 0.82306600 1 O O18 1 0.68485000 0.92269500 0.76215500 1 O O19 1 0.01552300 0.69245700 0.32306600 1 O O20 1 0.16054000 0.92269500 0.23784500 1 O O21 1 0.30754300 0.98447700 0.67693400 1 O O22 1 0.67269500 0.41054000 0.73784500 1 O O23 1 0.30754300 0.63060900 0.32306600 1 O O24 1 0.73447700 0.55754300 0.17693400 1 O O25 1 0.07730500 0.31515000 0.23784500 1 F F26 1 0.95727600 0.45727600 0.50000000 1 F F27 1 0.54272400 0.04272400 0.50000000 1 F F28 1 0.79272400 0.79272400 0.00000000 1 F F29 1 0.20727600 0.20727600 0.00000000 1 " 20597,mp-20597,False,0.06757305416666703,-0.477854746810344,1999,"# generated using pymatgen data_TbMnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11627500 _cell_length_b 7.03489600 _cell_length_c 7.58032900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbMnSi _chemical_formula_sum 'Tb4 Mn4 Si4' _cell_volume 219.50788135 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.25000000 0.50716700 0.18559700 1 Tb Tb1 1 0.75000000 0.49283300 0.81440300 1 Tb Tb2 1 0.25000000 0.00716700 0.31440300 1 Tb Tb3 1 0.75000000 0.99283300 0.68559700 1 Mn Mn4 1 0.75000000 0.86328800 0.05848600 1 Mn Mn5 1 0.25000000 0.13671200 0.94151400 1 Mn Mn6 1 0.75000000 0.36328800 0.44151400 1 Mn Mn7 1 0.25000000 0.63671200 0.55848600 1 Si Si8 1 0.25000000 0.78987200 0.89001800 1 Si Si9 1 0.75000000 0.21012800 0.10998200 1 Si Si10 1 0.25000000 0.28987200 0.60998200 1 Si Si11 1 0.75000000 0.71012800 0.39001800 1 " 560244,mp-560244,False,0.0,-2.660171050289567,1999,"# generated using pymatgen data_CsZnB(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60463514 _cell_length_b 8.01876379 _cell_length_c 8.13602294 _cell_angle_alpha 117.78399194 _cell_angle_beta 102.88803986 _cell_angle_gamma 104.68857780 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsZnB(PO4)2 _chemical_formula_sum 'Cs2 Zn2 B2 P4 O16' _cell_volume 389.37488434 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.26446600 0.64731100 0.40507100 1 Cs Cs1 1 0.73553400 0.35268900 0.59492900 1 Zn Zn2 1 0.20290500 0.29312800 0.74283900 1 Zn Zn3 1 0.79709500 0.70687200 0.25716100 1 B B4 1 0.70229500 0.93385900 0.93136000 1 B B5 1 0.29770500 0.06614100 0.06864000 1 P P6 1 0.55760800 0.22861100 0.93761900 1 P P7 1 0.96024100 0.90302000 0.72886800 1 P P8 1 0.03975900 0.09698000 0.27113200 1 P P9 1 0.44239200 0.77138900 0.06238100 1 O O10 1 0.39937400 0.96941000 0.14918200 1 O O11 1 0.09536100 0.27526000 0.48802600 1 O O12 1 0.45229100 0.23851300 0.08626700 1 O O13 1 0.75001200 0.42430000 0.05385400 1 O O14 1 0.60062600 0.03059000 0.85081800 1 O O15 1 0.58148500 0.79754000 0.25039200 1 O O16 1 0.98661600 0.11172300 0.75924100 1 O O17 1 0.01338400 0.88827700 0.24075900 1 O O18 1 0.90463900 0.72474000 0.51197400 1 O O19 1 0.20770100 0.17122800 0.20552700 1 O O20 1 0.54770900 0.76148700 0.91373300 1 O O21 1 0.41851500 0.20246000 0.74960800 1 O O22 1 0.15467000 0.91089000 0.85809600 1 O O23 1 0.24998800 0.57570000 0.94614600 1 O O24 1 0.79229900 0.82877200 0.79447300 1 O O25 1 0.84533000 0.08911000 0.14190400 1 " 560624,mp-560624,False,0.00275732479167079,-2.5659329885871642,1999,"# generated using pymatgen data_Na5Bi(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39154300 _cell_length_b 9.42046534 _cell_length_c 9.94798749 _cell_angle_alpha 81.13778708 _cell_angle_beta 77.75685920 _cell_angle_gamma 70.45298253 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Bi(P2O7)2 _chemical_formula_sum 'Na10 Bi2 P8 O28' _cell_volume 635.32481847 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.06283000 0.48669400 0.15871200 1 Na Na1 1 0.56780900 0.52405500 0.66110300 1 Na Na2 1 0.24564600 0.73485500 0.87961000 1 Na Na3 1 0.65477200 0.84837000 0.73132600 1 Na Na4 1 0.75435400 0.26514500 0.12039000 1 Na Na5 1 0.34522800 0.15163000 0.26867400 1 Na Na6 1 0.72286900 0.73593700 0.40354400 1 Na Na7 1 0.43219100 0.47594500 0.33889700 1 Na Na8 1 0.27713100 0.26406300 0.59645600 1 Na Na9 1 0.93717000 0.51330600 0.84128800 1 Bi Bi10 1 0.87038300 0.12598700 0.76885200 1 Bi Bi11 1 0.12961700 0.87401300 0.23114800 1 P P12 1 0.41153400 0.33987200 0.94696700 1 P P13 1 0.90214400 0.34724500 0.45469100 1 P P14 1 0.82016100 0.86423700 0.03207500 1 P P15 1 0.17983900 0.13576300 0.96792500 1 P P16 1 0.58846600 0.66012800 0.05303300 1 P P17 1 0.28104500 0.88981000 0.54881100 1 P P18 1 0.71895500 0.11019000 0.45118900 1 P P19 1 0.09785600 0.65275500 0.54530900 1 O O20 1 0.96356200 0.76301300 0.13028400 1 O O21 1 0.57455800 0.67279000 0.90101800 1 O O22 1 0.89838500 0.64700800 0.61872100 1 O O23 1 0.03643800 0.23698700 0.86971600 1 O O24 1 0.88993900 0.32273400 0.61531900 1 O O25 1 0.11006100 0.67726600 0.38468100 1 O O26 1 0.60784100 0.33108200 0.84847900 1 O O27 1 0.89706400 0.82560500 0.88204500 1 O O28 1 0.75621500 0.52401300 0.09294300 1 O O29 1 0.42544200 0.32721000 0.09898200 1 O O30 1 0.32177800 0.91478300 0.38907700 1 O O31 1 0.10293600 0.17439500 0.11795500 1 O O32 1 0.46058700 0.78558600 0.60570500 1 O O33 1 0.24378500 0.47598700 0.90705700 1 O O34 1 0.67822200 0.08521700 0.61092300 1 O O35 1 0.81269000 0.96234700 0.38040400 1 O O36 1 0.88826900 0.19169300 0.40850700 1 O O37 1 0.18731000 0.03765300 0.61959600 1 O O38 1 0.23078000 0.96816200 0.95241500 1 O O39 1 0.39215900 0.66891800 0.15152100 1 O O40 1 0.53941300 0.21441400 0.39429500 1 O O41 1 0.27215100 0.52106400 0.58141200 1 O O42 1 0.11173100 0.80830700 0.59149300 1 O O43 1 0.37642400 0.18410200 0.91365500 1 O O44 1 0.76922000 0.03183800 0.04758500 1 O O45 1 0.62357600 0.81589800 0.08634500 1 O O46 1 0.10161500 0.35299200 0.38127900 1 O O47 1 0.72784900 0.47893600 0.41858800 1 " 1198250,mp-1198250,False,0.8841565658553678,-0.6308026521153854,1999,"# generated using pymatgen data_Zn4As3C3N3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.74757300 _cell_length_b 7.95773100 _cell_length_c 7.96025761 _cell_angle_alpha 87.16862142 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn4As3C3N3O13 _chemical_formula_sum 'Zn8 As6 C6 N6 O26' _cell_volume 996.32152128 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.80277600 0.91615500 0.80137100 1 Zn Zn1 1 0.30277600 0.08384500 0.19862900 1 Zn Zn2 1 0.79511600 0.22203900 0.06987600 1 Zn Zn3 1 0.29511600 0.77796100 0.93012400 1 Zn Zn4 1 0.96099200 0.19623800 0.80122500 1 Zn Zn5 1 0.46099200 0.80376200 0.19877500 1 Zn Zn6 1 0.93447600 0.90895400 0.12122500 1 Zn Zn7 1 0.43447600 0.09104600 0.87877500 1 As As8 1 0.88699400 0.56429700 0.91101400 1 As As9 1 0.38699400 0.43570300 0.08898600 1 As As10 1 0.62617700 0.98242100 0.00125700 1 As As11 1 0.12617700 0.01757900 0.99874300 1 As As12 1 0.85738700 0.09791900 0.45106000 1 As As13 1 0.35738700 0.90208100 0.54894000 1 C C14 1 0.57429000 0.21343300 0.43301200 1 C C15 1 0.07429000 0.78656700 0.56698800 1 C C16 1 0.08503800 0.44984700 0.22027300 1 C C17 1 0.58503800 0.55015300 0.77972700 1 C C18 1 0.74460200 0.63066500 0.36679200 1 C C19 1 0.24460200 0.36933500 0.63320800 1 N N20 1 0.59734300 0.07989900 0.48500900 1 N N21 1 0.09734300 0.92010100 0.51499100 1 N N22 1 0.10987200 0.47842300 0.08215600 1 N N23 1 0.60987200 0.52157700 0.91784400 1 N N24 1 0.81382700 0.58788500 0.40608100 1 N N25 1 0.31382700 0.41211500 0.59391900 1 O O26 1 0.87366000 0.06248100 0.94795800 1 O O27 1 0.37366000 0.93751900 0.05204200 1 O O28 1 0.77863500 0.04123200 0.59162700 1 O O29 1 0.27863500 0.95876800 0.40837300 1 O O30 1 0.86388400 0.71049700 0.75203600 1 O O31 1 0.36388400 0.28950300 0.24796400 1 O O32 1 0.70263600 0.84939800 0.92942900 1 O O33 1 0.20263600 0.15060200 0.07057100 1 O O34 1 0.79838400 0.44780500 0.96427700 1 O O35 1 0.29838400 0.55219500 0.03572300 1 O O36 1 0.82477300 0.24871600 0.30479300 1 O O37 1 0.32477300 0.75128400 0.69520700 1 O O38 1 0.67497100 0.16704500 0.05295900 1 O O39 1 0.17497100 0.83295500 0.94704100 1 O O40 1 0.96722200 0.43200300 0.85418300 1 O O41 1 0.46722200 0.56799700 0.14581700 1 O O42 1 0.57634100 0.89214700 0.17354500 1 O O43 1 0.07634100 0.10785300 0.82645500 1 O O44 1 0.94233800 0.17194000 0.56157000 1 O O45 1 0.44233800 0.82806000 0.43843000 1 O O46 1 0.88832600 0.92320900 0.34707200 1 O O47 1 0.38832600 0.07679100 0.65292800 1 O O48 1 0.91988500 0.67122000 0.08295500 1 O O49 1 0.41988500 0.32878000 0.91704500 1 O O50 1 0.55244600 0.02879600 0.84593600 1 O O51 1 0.05244600 0.97120400 0.15406400 1 " 560545,mp-560545,False,0.018452502865501152,-2.0341729527949184,1999,"# generated using pymatgen data_Na2Ca(AsO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.13124800 _cell_length_b 10.13124800 _cell_length_c 5.23961100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ca(AsO3)4 _chemical_formula_sum 'Na4 Ca2 As8 O24' _cell_volume 537.80512703 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75000000 0.25000000 0.00000000 1 Na Na1 1 0.25000000 0.25000000 0.00000000 1 Na Na2 1 0.25000000 0.75000000 0.00000000 1 Na Na3 1 0.75000000 0.75000000 0.00000000 1 Ca Ca4 1 0.00000000 0.00000000 0.00000000 1 Ca Ca5 1 0.50000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.72708000 0.50000000 1 As As7 1 0.77292000 0.50000000 0.50000000 1 As As8 1 0.50000000 0.77292000 0.50000000 1 As As9 1 0.72708000 0.00000000 0.50000000 1 As As10 1 0.50000000 0.22708000 0.50000000 1 As As11 1 0.00000000 0.27292000 0.50000000 1 As As12 1 0.27292000 0.00000000 0.50000000 1 As As13 1 0.22708000 0.50000000 0.50000000 1 O O14 1 0.88413700 0.61586300 0.34813800 1 O O15 1 0.19443800 0.92841700 0.74393100 1 O O16 1 0.61586300 0.88413700 0.65186200 1 O O17 1 0.69443800 0.57158300 0.74393100 1 O O18 1 0.30556200 0.42841700 0.74393100 1 O O19 1 0.92841700 0.80556200 0.74393100 1 O O20 1 0.61586300 0.11586300 0.34813800 1 O O21 1 0.30556200 0.57158300 0.25606900 1 O O22 1 0.57158300 0.30556200 0.74393100 1 O O23 1 0.07158300 0.80556200 0.25606900 1 O O24 1 0.57158300 0.69443800 0.25606900 1 O O25 1 0.88413700 0.38413700 0.65186200 1 O O26 1 0.92841700 0.19443800 0.25606900 1 O O27 1 0.38413700 0.11586300 0.65186200 1 O O28 1 0.07158300 0.19443800 0.74393100 1 O O29 1 0.42841700 0.30556200 0.25606900 1 O O30 1 0.42841700 0.69443800 0.74393100 1 O O31 1 0.80556200 0.07158300 0.74393100 1 O O32 1 0.11586300 0.61586300 0.65186200 1 O O33 1 0.80556200 0.92841700 0.25606900 1 O O34 1 0.19443800 0.07158300 0.25606900 1 O O35 1 0.11586300 0.38413700 0.34813800 1 O O36 1 0.69443800 0.42841700 0.25606900 1 O O37 1 0.38413700 0.88413700 0.34813800 1 " 6259,mp-6259,False,0.0020497820833327296,-3.209506082361111,1999,"# generated using pymatgen data_SrLi2Ta2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.68669643 _cell_length_b 9.68669643 _cell_length_c 9.68669643 _cell_angle_alpha 156.27387876 _cell_angle_beta 156.27387876 _cell_angle_gamma 33.80267472 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLi2Ta2O7 _chemical_formula_sum 'Sr1 Li2 Ta2 O7' _cell_volume 147.00924999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.75000000 0.25000000 0.50000000 1 Li Li2 1 0.25000000 0.75000000 0.50000000 1 Ta Ta3 1 0.61407400 0.61407400 0.00000000 1 Ta Ta4 1 0.38592600 0.38592600 0.00000000 1 O O5 1 0.50000000 0.50000000 0.00000000 1 O O6 1 0.10373300 0.60373300 0.50000000 1 O O7 1 0.60373300 0.10373300 0.50000000 1 O O8 1 0.89626700 0.39626700 0.50000000 1 O O9 1 0.39626700 0.89626700 0.50000000 1 O O10 1 0.28367000 0.28367000 0.00000000 1 O O11 1 0.71633000 0.71633000 0.00000000 1 " 560517,mp-560517,False,0.02083643027777704,-1.612178920995371,1999,"# generated using pymatgen data_TiSCl6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.63901500 _cell_length_b 7.91557800 _cell_length_c 12.97123751 _cell_angle_alpha 75.57369668 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSCl6O _chemical_formula_sum 'Ti4 S4 Cl24 O4' _cell_volume 1057.91588989 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.64272800 0.64893600 0.44960000 1 Ti Ti1 1 0.35727200 0.35106400 0.55040000 1 Ti Ti2 1 0.85727200 0.64893600 0.94960000 1 Ti Ti3 1 0.14272800 0.35106400 0.05040000 1 S S4 1 0.92227100 0.10232100 0.25111700 1 S S5 1 0.42227100 0.89767900 0.24888300 1 S S6 1 0.57772900 0.10232100 0.75111700 1 S S7 1 0.07772900 0.89767900 0.74888300 1 Cl Cl8 1 0.26207800 0.31684000 0.70711000 1 Cl Cl9 1 0.23792200 0.31684000 0.20711000 1 Cl Cl10 1 0.76207800 0.68316000 0.79289000 1 Cl Cl11 1 0.55001900 0.08901300 0.17532400 1 Cl Cl12 1 0.71469900 0.48340200 0.05093500 1 Cl Cl13 1 0.47656800 0.60024300 0.58744300 1 Cl Cl14 1 0.94998100 0.08901300 0.67532400 1 Cl Cl15 1 0.73792200 0.68316000 0.29289000 1 Cl Cl16 1 0.28530100 0.51659800 0.94906500 1 Cl Cl17 1 0.21469900 0.51659800 0.44906500 1 Cl Cl18 1 0.81165900 0.90249500 0.98610700 1 Cl Cl19 1 0.06668300 0.73617700 0.64606500 1 Cl Cl20 1 0.78530100 0.48340200 0.55093500 1 Cl Cl21 1 0.52343200 0.39975700 0.41255700 1 Cl Cl22 1 0.05001900 0.91098700 0.32467600 1 Cl Cl23 1 0.56668300 0.26382300 0.85393500 1 Cl Cl24 1 0.02343200 0.60024300 0.08744300 1 Cl Cl25 1 0.68834100 0.90249500 0.48610700 1 Cl Cl26 1 0.44998100 0.91098700 0.82467600 1 Cl Cl27 1 0.97656800 0.39975700 0.91255700 1 Cl Cl28 1 0.18834100 0.09750500 0.01389300 1 Cl Cl29 1 0.93331700 0.26382300 0.35393500 1 Cl Cl30 1 0.43331700 0.73617700 0.14606500 1 Cl Cl31 1 0.31165900 0.09750500 0.51389300 1 O O32 1 0.52384500 0.19575300 0.64870300 1 O O33 1 0.47615500 0.80424700 0.35129700 1 O O34 1 0.97615500 0.19575300 0.14870300 1 O O35 1 0.02384500 0.80424700 0.85129700 1 " 20533,mp-20533,False,0.0,-0.6645257116666663,1999,"# generated using pymatgen data_SrIn2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96965062 _cell_length_b 5.96965062 _cell_length_c 8.01490500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.21648492 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn2Pt _chemical_formula_sum 'Sr2 In4 Pt2' _cell_volume 201.20282148 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.93772500 0.06227500 0.75000000 1 Sr Sr1 1 0.06227500 0.93772500 0.25000000 1 In In2 1 0.65127400 0.34872600 0.94629700 1 In In3 1 0.65127400 0.34872600 0.55370300 1 In In4 1 0.34872600 0.65127400 0.05370300 1 In In5 1 0.34872600 0.65127400 0.44629700 1 Pt Pt6 1 0.21959700 0.78040300 0.75000000 1 Pt Pt7 1 0.78040300 0.21959700 0.25000000 1 " 6384,mp-6384,False,0.011755238969695547,-2.187678427625,1999,"# generated using pymatgen data_RbSO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03002500 _cell_length_b 4.88563300 _cell_length_c 7.40027121 _cell_angle_alpha 72.20798645 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSO2F _chemical_formula_sum 'Rb2 S2 O4 F2' _cell_volume 207.58835784 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.84315600 0.28477000 1 Rb Rb1 1 0.25000000 0.15684400 0.71523000 1 S S2 1 0.75000000 0.60099700 0.81609700 1 S S3 1 0.25000000 0.39900300 0.18390300 1 O O4 1 0.54699700 0.66522500 0.69826000 1 O O5 1 0.04699700 0.33477500 0.30174000 1 O O6 1 0.45300300 0.33477500 0.30174000 1 O O7 1 0.95300300 0.66522500 0.69826000 1 F F8 1 0.25000000 0.79198900 0.12330300 1 F F9 1 0.75000000 0.20801100 0.87669700 1 " 553887,mp-553887,False,0.007206624374999748,-2.0799242916594824,1999,"# generated using pymatgen data_NaV2Bi3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66659900 _cell_length_b 7.11509966 _cell_length_c 7.22332352 _cell_angle_alpha 111.17295216 _cell_angle_beta 85.45152237 _cell_angle_gamma 111.33984400 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaV2Bi3O10 _chemical_formula_sum 'Na1 V2 Bi3 O10' _cell_volume 252.49757505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.08869900 0.95578400 0.47582700 1 V V1 1 0.74246300 0.31578200 0.38195600 1 V V2 1 0.32641600 0.60497800 0.07222800 1 Bi Bi3 1 0.97644300 0.97014000 0.97584800 1 Bi Bi4 1 0.43521200 0.66175300 0.59484800 1 Bi Bi5 1 0.61126600 0.23495000 0.84325500 1 O O6 1 0.58805800 0.66772200 0.92479100 1 O O7 1 0.77535600 0.58056700 0.41796000 1 O O8 1 0.08469600 0.64537600 0.98619700 1 O O9 1 0.27693300 0.93614200 0.75399700 1 O O10 1 0.01509300 0.30120600 0.45079500 1 O O11 1 0.25342300 0.32485000 0.01517900 1 O O12 1 0.66792400 0.15273700 0.12507500 1 O O13 1 0.39063200 0.74752400 0.32791300 1 O O14 1 0.50160300 0.23771800 0.53780400 1 O O15 1 0.78238300 0.97117200 0.72322700 1 " 1198386,mp-1198386,False,0.337850483821426,0.06494357724999986,1999,"# generated using pymatgen data_Al2Mo3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.99801100 _cell_length_b 7.62817500 _cell_length_c 9.80408772 _cell_angle_alpha 72.06102422 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Mo3 _chemical_formula_sum 'Al16 Mo24' _cell_volume 640.22216026 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.46401000 0.58156000 0.32344900 1 Al Al1 1 0.96401000 0.91844000 0.67655100 1 Al Al2 1 0.53599000 0.41844000 0.67655100 1 Al Al3 1 0.03599000 0.08156000 0.32344900 1 Al Al4 1 0.87882000 0.96838200 0.92922500 1 Al Al5 1 0.37882000 0.53161800 0.07077500 1 Al Al6 1 0.12118000 0.03161800 0.07077500 1 Al Al7 1 0.62118000 0.46838200 0.92922500 1 Al Al8 1 0.90159900 0.43419300 0.24865300 1 Al Al9 1 0.40159900 0.06580700 0.75134700 1 Al Al10 1 0.09840100 0.56580700 0.75134700 1 Al Al11 1 0.59840100 0.93419300 0.24865300 1 Al Al12 1 0.48995300 0.20129400 0.47633900 1 Al Al13 1 0.98995300 0.29870600 0.52366100 1 Al Al14 1 0.51004700 0.79870600 0.52366100 1 Al Al15 1 0.01004700 0.70129400 0.47633900 1 Mo Mo16 1 0.76453500 0.01798600 0.44792600 1 Mo Mo17 1 0.26453500 0.48201400 0.55207400 1 Mo Mo18 1 0.23546500 0.98201400 0.55207400 1 Mo Mo19 1 0.73546500 0.51798600 0.44792600 1 Mo Mo20 1 0.66547700 0.68791100 0.10722500 1 Mo Mo21 1 0.16547700 0.81208900 0.89277500 1 Mo Mo22 1 0.33452300 0.31208900 0.89277500 1 Mo Mo23 1 0.83452300 0.18791100 0.10722500 1 Mo Mo24 1 0.61852200 0.31482900 0.21982600 1 Mo Mo25 1 0.11852200 0.18517100 0.78017400 1 Mo Mo26 1 0.38147800 0.68517100 0.78017400 1 Mo Mo27 1 0.88147800 0.81482900 0.21982600 1 Mo Mo28 1 0.22507100 0.34512400 0.34089800 1 Mo Mo29 1 0.72507100 0.15487600 0.65910200 1 Mo Mo30 1 0.77492900 0.65487600 0.65910200 1 Mo Mo31 1 0.27492900 0.84512400 0.34089800 1 Mo Mo32 1 0.13813900 0.66222900 0.18895400 1 Mo Mo33 1 0.63813900 0.83777100 0.81104600 1 Mo Mo34 1 0.86186100 0.33777100 0.81104600 1 Mo Mo35 1 0.36186100 0.16222900 0.18895400 1 Mo Mo36 1 0.10550100 0.38577400 0.05416100 1 Mo Mo37 1 0.60550100 0.11422600 0.94583900 1 Mo Mo38 1 0.89449900 0.61422600 0.94583900 1 Mo Mo39 1 0.39449900 0.88577400 0.05416100 1 " 560443,mp-560443,False,0.0,-0.6836630115740745,1999,"# generated using pymatgen data_AgHg2NO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50637100 _cell_length_b 6.79519600 _cell_length_c 13.00612900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHg2NO5 _chemical_formula_sum 'Ag4 Hg8 N4 O20' _cell_volume 575.02783627 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.75834800 0.75000000 0.15305300 1 Ag Ag1 1 0.74165200 0.25000000 0.65305300 1 Ag Ag2 1 0.24165200 0.25000000 0.84694700 1 Ag Ag3 1 0.25834800 0.75000000 0.34694700 1 Hg Hg4 1 0.79735700 0.99999800 0.90221600 1 Hg Hg5 1 0.20264300 0.00000200 0.09778400 1 Hg Hg6 1 0.70264300 0.00000200 0.40221600 1 Hg Hg7 1 0.29735700 0.99999800 0.59778400 1 Hg Hg8 1 0.70264300 0.49999800 0.40221600 1 Hg Hg9 1 0.20264300 0.49999800 0.09778400 1 Hg Hg10 1 0.29735700 0.50000200 0.59778400 1 Hg Hg11 1 0.79735700 0.50000200 0.90221600 1 N N12 1 0.19606100 0.25000000 0.35486500 1 N N13 1 0.80393900 0.75000000 0.64513500 1 N N14 1 0.69606100 0.25000000 0.14513500 1 N N15 1 0.30393900 0.75000000 0.85486500 1 O O16 1 0.31525500 0.25000000 0.27863400 1 O O17 1 0.11563000 0.25000000 0.01851400 1 O O18 1 0.61563000 0.25000000 0.48148600 1 O O19 1 0.68474500 0.75000000 0.72136600 1 O O20 1 0.79989800 0.75000000 0.32703900 1 O O21 1 0.88437000 0.75000000 0.98148600 1 O O22 1 0.18474500 0.75000000 0.77863400 1 O O23 1 0.63480200 0.08893800 0.10508400 1 O O24 1 0.29989800 0.75000000 0.17296100 1 O O25 1 0.36519800 0.91106200 0.89491600 1 O O26 1 0.81525500 0.25000000 0.22136600 1 O O27 1 0.70010200 0.25000000 0.82703900 1 O O28 1 0.36519800 0.58893800 0.89491600 1 O O29 1 0.38437000 0.75000000 0.51851400 1 O O30 1 0.20010200 0.25000000 0.67296100 1 O O31 1 0.13480200 0.41106200 0.39491600 1 O O32 1 0.13480200 0.08893800 0.39491600 1 O O33 1 0.86519800 0.58893800 0.60508400 1 O O34 1 0.63480200 0.41106200 0.10508400 1 O O35 1 0.86519800 0.91106200 0.60508400 1 " 560387,mp-560387,False,0.0,-2.9935912038352503,1999,"# generated using pymatgen data_Cs2Al2P2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98809900 _cell_length_b 7.21972892 _cell_length_c 8.24040193 _cell_angle_alpha 96.76844832 _cell_angle_beta 106.95812266 _cell_angle_gamma 108.59890519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Al2P2O9 _chemical_formula_sum 'Cs2 Al2 P2 O9' _cell_volume 261.65111977 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.77173100 0.20452000 0.35051000 1 Cs Cs1 1 0.22826900 0.79548000 0.64949000 1 Al Al2 1 0.14810200 0.23490000 0.96717300 1 Al Al3 1 0.85189800 0.76510000 0.03282700 1 P P4 1 0.61131000 0.35011700 0.77438500 1 P P5 1 0.38869000 0.64988300 0.22561500 1 O O6 1 0.09740100 0.70022800 0.19993300 1 O O7 1 0.59982300 0.73231400 0.41185400 1 O O8 1 0.47043000 0.25712600 0.90738300 1 O O9 1 0.71886600 0.58472600 0.83121300 1 O O10 1 0.90259900 0.29977200 0.80006700 1 O O11 1 0.28113400 0.41527400 0.16878700 1 O O12 1 0.40017700 0.26768600 0.58814600 1 O O13 1 0.00000000 0.00000000 0.00000000 1 O O14 1 0.52957000 0.74287400 0.09261700 1 " 6300,mp-6300,False,0.0,-0.7679529907552084,1999,"# generated using pymatgen data_RbHgSbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.52586900 _cell_length_b 8.06733900 _cell_length_c 9.10858662 _cell_angle_alpha 73.81713938 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbHgSbSe3 _chemical_formula_sum 'Rb4 Hg4 Sb4 Se12' _cell_volume 813.38615257 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25365400 0.01961200 0.61960400 1 Rb Rb1 1 0.24634600 0.01961200 0.11960400 1 Rb Rb2 1 0.75365400 0.98038800 0.88039600 1 Rb Rb3 1 0.74634600 0.98038800 0.38039600 1 Hg Hg4 1 0.24929600 0.58902300 0.47803900 1 Hg Hg5 1 0.74929600 0.41097700 0.02196100 1 Hg Hg6 1 0.75070400 0.41097700 0.52196100 1 Hg Hg7 1 0.25070400 0.58902300 0.97803900 1 Sb Sb8 1 0.50016400 0.44377000 0.26473200 1 Sb Sb9 1 0.49983600 0.55623000 0.73526800 1 Sb Sb10 1 0.99983600 0.44377000 0.76473200 1 Sb Sb11 1 0.00016400 0.55623000 0.23526800 1 Se Se12 1 0.44817300 0.76221600 0.46363000 1 Se Se13 1 0.94817300 0.23778400 0.03637000 1 Se Se14 1 0.55182700 0.23778400 0.53637000 1 Se Se15 1 0.05182700 0.76221600 0.96363000 1 Se Se16 1 0.05119400 0.76462600 0.40420400 1 Se Se17 1 0.55119400 0.23537400 0.09579600 1 Se Se18 1 0.94880600 0.23537400 0.59579600 1 Se Se19 1 0.22574600 0.37285000 0.78140400 1 Se Se20 1 0.27425400 0.37285000 0.28140400 1 Se Se21 1 0.77425400 0.62715000 0.21859600 1 Se Se22 1 0.72574600 0.62715000 0.71859600 1 Se Se23 1 0.44880600 0.76462600 0.90420400 1 " 560614,mp-560614,False,0.008812724642857539,-2.2970069417083323,1999,"# generated using pymatgen data_KLiSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16844700 _cell_length_b 8.95062600 _cell_length_c 9.10292800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiSO4 _chemical_formula_sum 'K4 Li4 S4 O16' _cell_volume 421.10906022 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.73398500 0.99649000 0.71149600 1 K K1 1 0.73398500 0.49649000 0.78850400 1 K K2 1 0.23398500 0.50351000 0.21149600 1 K K3 1 0.23398500 0.00351000 0.28850400 1 Li Li4 1 0.71113700 0.34197500 0.38939200 1 Li Li5 1 0.71113700 0.84197500 0.11060800 1 Li Li6 1 0.21113700 0.65802500 0.61060800 1 Li Li7 1 0.21113700 0.15802500 0.88939200 1 S S8 1 0.20711200 0.78670800 0.93096500 1 S S9 1 0.70711200 0.21329200 0.06903500 1 S S10 1 0.70711200 0.71329200 0.43096500 1 S S11 1 0.20711200 0.28670800 0.56903500 1 O O12 1 0.92925700 0.75105100 0.96075200 1 O O13 1 0.85647100 0.22686000 0.92860200 1 O O14 1 0.23093300 0.44101800 0.62816400 1 O O15 1 0.80880400 0.82131300 0.32099000 1 O O16 1 0.42925700 0.74894900 0.46075200 1 O O17 1 0.35647100 0.77314000 0.07139800 1 O O18 1 0.80880400 0.32131300 0.17901000 1 O O19 1 0.23093300 0.94101800 0.87183600 1 O O20 1 0.35647100 0.27314000 0.42860200 1 O O21 1 0.30880400 0.17868700 0.67901000 1 O O22 1 0.85647100 0.72686000 0.57139800 1 O O23 1 0.30880400 0.67868700 0.82099000 1 O O24 1 0.92925700 0.25105100 0.53924800 1 O O25 1 0.42925700 0.24894900 0.03924800 1 O O26 1 0.73093300 0.55898200 0.37183600 1 O O27 1 0.73093300 0.05898200 0.12816400 1 " 7121,mp-7121,False,0.023947547999998875,-0.3454466019999998,1999,"# generated using pymatgen data_Dy(AlSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21513612 _cell_length_b 4.21513612 _cell_length_c 6.55666200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000195 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(AlSi)2 _chemical_formula_sum 'Dy1 Al2 Si2' _cell_volume 100.88732988 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.35477900 1 Al Al2 1 0.33333300 0.66666700 0.64522100 1 Si Si3 1 0.66666700 0.33333300 0.74069600 1 Si Si4 1 0.33333300 0.66666700 0.25930400 1 " 1079049,mp-1079049,False,1.2868168662962978,0.8192435933333336,1999,"# generated using pymatgen data_Ir(NCl)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63676700 _cell_length_b 6.14157173 _cell_length_c 7.40365433 _cell_angle_alpha 111.99842810 _cell_angle_beta 108.22489089 _cell_angle_gamma 92.78439835 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ir(NCl)4 _chemical_formula_sum 'Ir1 N4 Cl4' _cell_volume 221.69001626 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.56037900 0.36272100 0.72542300 1 N N1 1 0.53131400 0.26497900 0.42700000 1 N N2 1 0.72901100 0.58967300 0.27719800 1 N N3 1 0.79236900 0.29264000 0.90079200 1 N N4 1 0.42476600 0.59753700 0.84428200 1 Cl Cl5 1 0.23130200 0.04513000 0.61358300 1 Cl Cl6 1 0.89884200 0.69928300 0.82015800 1 Cl Cl7 1 0.47888400 0.67158700 0.31846800 1 Cl Cl8 1 0.75123200 0.29485000 0.34439500 1 " 552028,mp-552028,False,0.0,-3.275258479810607,1999,"# generated using pymatgen data_Nd2Ti2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.01295884 _cell_length_b 12.01295884 _cell_length_c 12.01295884 _cell_angle_alpha 161.47081040 _cell_angle_beta 161.47081040 _cell_angle_gamma 26.32102797 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Ti2S2O5 _chemical_formula_sum 'Nd2 Ti2 S2 O5' _cell_volume 175.01305790 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.33429600 0.33429600 0.00000000 1 Nd Nd1 1 0.66570400 0.66570400 0.00000000 1 Ti Ti2 1 0.07742600 0.07742600 0.00000000 1 Ti Ti3 1 0.92257400 0.92257400 0.00000000 1 S S4 1 0.20358400 0.20358400 0.00000000 1 S S5 1 0.79641600 0.79641600 0.00000000 1 O O6 1 0.40353300 0.90353300 0.50000000 1 O O7 1 0.59646700 0.09646700 0.50000000 1 O O8 1 0.90353300 0.40353300 0.50000000 1 O O9 1 0.09646700 0.59646700 0.50000000 1 O O10 1 0.00000000 0.00000000 0.00000000 1 " 7112,mp-7112,False,0.10194652263889026,-1.5908343743981481,1999,"# generated using pymatgen data_Sr2Cu3(SO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.61901650 _cell_length_b 9.61901650 _cell_length_c 9.61901650 _cell_angle_alpha 156.39634766 _cell_angle_beta 156.39634766 _cell_angle_gamma 33.62554674 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu3(SO)2 _chemical_formula_sum 'Sr2 Cu3 S2 O2' _cell_volume 142.55485815 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.59176000 0.59176000 0.00000000 1 Sr Sr1 1 0.40824000 0.40824000 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Cu Cu3 1 0.25000000 0.75000000 0.50000000 1 Cu Cu4 1 0.75000000 0.25000000 0.50000000 1 S S5 1 0.17411600 0.17411600 0.00000000 1 S S6 1 0.82588400 0.82588400 0.00000000 1 O O7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.50000000 0.00000000 0.50000000 1 " 7094,mp-7094,False,0.0,-1.7100143219444444,1999,"# generated using pymatgen data_ReAgO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04440246 _cell_length_b 7.04440246 _cell_length_c 7.04440246 _cell_angle_alpha 133.63525879 _cell_angle_beta 133.63525879 _cell_angle_gamma 67.65825774 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReAgO4 _chemical_formula_sum 'Re2 Ag2 O8' _cell_volume 180.00229329 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.50000000 0.50000000 0.00000000 1 Re Re1 1 0.25000000 0.75000000 0.50000000 1 Ag Ag2 1 0.75000000 0.25000000 0.50000000 1 Ag Ag3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.64244300 0.54220200 0.35607500 1 O O5 1 0.03636800 0.89244300 0.60024200 1 O O6 1 0.29220200 0.43612700 0.39975800 1 O O7 1 0.18612700 0.28636800 0.64392500 1 O O8 1 0.56387300 0.96363200 0.85607500 1 O O9 1 0.45779800 0.81387300 0.10024200 1 O O10 1 0.71363200 0.35755700 0.89975800 1 O O11 1 0.10755700 0.70779800 0.14392500 1 " 549490,mp-549490,False,0.0,-2.6108847200454544,1999,"# generated using pymatgen data_KNb4O5F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20901200 _cell_length_b 4.20901200 _cell_length_c 8.53966000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNb4O5F _chemical_formula_sum 'K1 Nb4 O5 F1' _cell_volume 151.28675505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.50000000 1 Nb Nb1 1 0.50000000 0.50000000 0.23630300 1 Nb Nb2 1 0.50000000 0.50000000 0.76369700 1 Nb Nb3 1 0.50000000 0.00000000 0.00000000 1 Nb Nb4 1 0.00000000 0.50000000 0.00000000 1 O O5 1 0.00000000 0.50000000 0.24860500 1 O O6 1 0.00000000 0.50000000 0.75139500 1 O O7 1 0.50000000 0.00000000 0.24860500 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.50000000 0.00000000 0.75139500 1 F F10 1 0.50000000 0.50000000 0.50000000 1 " 7083,mp-7083,False,0.0,-0.7153189050000002,1999,"# generated using pymatgen data_LaSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08025672 _cell_length_b 7.08025672 _cell_length_c 6.66699800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.35844972 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi _chemical_formula_sum 'La4 Si4' _cell_volume 204.11276508 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.27412200 0.72587800 0.25000000 1 La La1 1 0.72587800 0.27412200 0.75000000 1 La La2 1 0.55176300 0.44823700 0.25000000 1 La La3 1 0.44823700 0.55176300 0.75000000 1 Si Si4 1 0.09136300 0.90863700 0.93702500 1 Si Si5 1 0.90863700 0.09136300 0.06297500 1 Si Si6 1 0.90863700 0.09136300 0.43702500 1 Si Si7 1 0.09136300 0.90863700 0.56297500 1 " 7080,mp-7080,False,0.0,-0.469517452878787,1999,"# generated using pymatgen data_Li5(NiN)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52463504 _cell_length_b 6.52463504 _cell_length_c 3.47237500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001059 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5(NiN)3 _chemical_formula_sum 'Li5 Ni3 N3' _cell_volume 128.01759231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.50000000 1 Li Li1 1 0.33333300 0.66666700 0.50000000 1 Li Li2 1 0.00000000 0.26312900 0.50000000 1 Li Li3 1 0.26312900 0.00000000 0.50000000 1 Li Li4 1 0.73687100 0.73687100 0.50000000 1 Ni Ni5 1 0.00000000 0.63286700 0.00000000 1 Ni Ni6 1 0.36713300 0.36713300 0.00000000 1 Ni Ni7 1 0.63286700 0.00000000 0.00000000 1 N N8 1 0.00000000 0.63456500 0.50000000 1 N N9 1 0.63456500 0.00000000 0.50000000 1 N N10 1 0.36543500 0.36543500 0.50000000 1 " 7032,mp-7032,False,0.0,-0.9682760555555553,1999,"# generated using pymatgen data_HfMoP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93142240 _cell_length_b 6.93142240 _cell_length_c 3.41441000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000383 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfMoP _chemical_formula_sum 'Hf3 Mo3 P3' _cell_volume 142.06628235 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.59671000 0.50000000 1 Hf Hf1 1 0.40329000 0.40329000 0.50000000 1 Hf Hf2 1 0.59671000 0.00000000 0.50000000 1 Mo Mo3 1 0.25300000 0.00000000 0.00000000 1 Mo Mo4 1 0.74700000 0.74700000 0.00000000 1 Mo Mo5 1 0.00000000 0.25300000 0.00000000 1 P P6 1 0.66666700 0.33333300 0.00000000 1 P P7 1 0.33333300 0.66666700 0.00000000 1 P P8 1 0.00000000 0.00000000 0.50000000 1 " 561446,mp-561446,False,0.0,-2.634352076428571,1999,"# generated using pymatgen data_BaCa(GaO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76962977 _cell_length_b 6.76962977 _cell_length_c 6.76962977 _cell_angle_alpha 134.46655526 _cell_angle_beta 103.99265873 _cell_angle_gamma 93.30835598 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCa(GaO2)4 _chemical_formula_sum 'Ba1 Ca1 Ga4 O8' _cell_volume 202.95434093 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00537000 0.00537000 1 Ca Ca1 1 0.50000000 0.93216700 0.43216700 1 Ga Ga2 1 0.87552200 0.62737000 0.16917500 1 Ga Ga3 1 0.54180500 0.29365200 0.16917500 1 Ga Ga4 1 0.12447800 0.29365200 0.75184700 1 Ga Ga5 1 0.45819500 0.62737000 0.75184700 1 O O6 1 0.45987100 0.26915900 0.39782900 1 O O7 1 0.54012900 0.93795800 0.80928900 1 O O8 1 0.80897100 0.57423700 0.38320800 1 O O9 1 0.19102900 0.57423700 0.76526600 1 O O10 1 0.12867000 0.93795800 0.39782900 1 O O11 1 0.87133000 0.26915900 0.80928900 1 O O12 1 0.32918100 0.41778600 0.08860500 1 O O13 1 0.67081900 0.75942400 0.08860500 1 " 555869,mp-555869,False,0.05088211687500177,-2.403358594166667,1999,"# generated using pymatgen data_LiV2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56758400 _cell_length_b 4.91394270 _cell_length_c 11.60682369 _cell_angle_alpha 90.06153491 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00001166 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2O5 _chemical_formula_sum 'Li2 V4 O10' _cell_volume 203.47798706 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.67769300 0.68876300 1 Li Li1 1 0.50000000 0.32246500 0.18953700 1 V V2 1 0.50000000 0.13831000 0.60112300 1 V V3 1 0.50000000 0.07140300 0.89943500 1 V V4 1 0.00000000 0.86140700 0.10102000 1 V V5 1 0.00000000 0.92849800 0.39911100 1 O O6 1 0.00000000 0.52808900 0.13055500 1 O O7 1 0.50000000 0.47220600 0.62999100 1 O O8 1 0.50000000 0.40112900 0.89338100 1 O O9 1 0.99999900 0.59875000 0.39233900 1 O O10 1 0.00000000 0.95012600 0.93124200 1 O O11 1 0.50000000 0.04938000 0.43123600 1 O O12 1 0.50000000 0.00666300 0.07475400 1 O O13 1 0.00000000 0.99287000 0.57464500 1 O O14 1 0.50000000 0.96528100 0.75275300 1 O O15 1 0.00000000 0.03573000 0.25271600 1 " 550437,mp-550437,False,0.11507407101851808,-2.0634031638888897,1999,"# generated using pymatgen data_GdTe2ClO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94193500 _cell_length_b 3.94193500 _cell_length_c 8.54454400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdTe2ClO5 _chemical_formula_sum 'Gd1 Te2 Cl1 O5' _cell_volume 132.77240073 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Te Te1 1 0.50000000 0.50000000 0.74159200 1 Te Te2 1 0.50000000 0.50000000 0.25840800 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.18067300 1 O O5 1 0.00000000 0.50000000 0.18067300 1 O O6 1 0.00000000 0.50000000 0.81932700 1 O O7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.50000000 0.00000000 0.81932700 1 " 561355,mp-561355,False,0.02196704083333323,-1.6110483104398148,1999,"# generated using pymatgen data_TiSCl6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.02297900 _cell_length_b 6.89123800 _cell_length_c 7.58932057 _cell_angle_alpha 65.54637701 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSCl6O _chemical_formula_sum 'Ti4 S4 Cl24 O4' _cell_volume 1048.47758511 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.57064600 0.49398900 0.15309200 1 Ti Ti1 1 0.92935400 0.49398900 0.65309200 1 Ti Ti2 1 0.07064600 0.50601100 0.34690800 1 Ti Ti3 1 0.42935400 0.50601100 0.84690800 1 S S4 1 0.63970800 0.87185700 0.67858100 1 S S5 1 0.86029200 0.87185700 0.17858100 1 S S6 1 0.13970800 0.12814300 0.82141900 1 S S7 1 0.36029200 0.12814300 0.32141900 1 Cl Cl8 1 0.10347300 0.25214800 0.26152900 1 Cl Cl9 1 0.46743100 0.72730800 0.56683300 1 Cl Cl10 1 0.32482600 0.89778400 0.24024400 1 Cl Cl11 1 0.84240400 0.32338600 0.66111900 1 Cl Cl12 1 0.17517400 0.89778400 0.74024400 1 Cl Cl13 1 0.96743100 0.27269200 0.93316700 1 Cl Cl14 1 0.53256900 0.27269200 0.43316700 1 Cl Cl15 1 0.82482600 0.10221600 0.25975600 1 Cl Cl16 1 0.03256900 0.72730800 0.06683300 1 Cl Cl17 1 0.67517400 0.10221600 0.75975600 1 Cl Cl18 1 0.39652700 0.25214800 0.76152900 1 Cl Cl19 1 0.15759600 0.67661400 0.33888100 1 Cl Cl20 1 0.28035900 0.29183300 0.31692100 1 Cl Cl21 1 0.65759600 0.32338600 0.16111900 1 Cl Cl22 1 0.52499300 0.30823300 0.96462700 1 Cl Cl23 1 0.34240400 0.67661400 0.83888100 1 Cl Cl24 1 0.78035900 0.70816700 0.18307900 1 Cl Cl25 1 0.89652700 0.74785200 0.73847100 1 Cl Cl26 1 0.60347300 0.74785200 0.23847100 1 Cl Cl27 1 0.21964100 0.29183300 0.81692100 1 Cl Cl28 1 0.97500700 0.30823300 0.46462700 1 Cl Cl29 1 0.71964100 0.70816700 0.68307900 1 Cl Cl30 1 0.47500700 0.69176700 0.03537300 1 Cl Cl31 1 0.02499300 0.69176700 0.53537300 1 O O32 1 0.10106800 0.27001200 0.66378700 1 O O33 1 0.60106800 0.72998800 0.83621300 1 O O34 1 0.39893200 0.27001200 0.16378700 1 O O35 1 0.89893200 0.72998800 0.33621300 1 " 20645,mp-20645,False,0.0,-0.7944542374999995,1999,"# generated using pymatgen data_TbSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36050600 _cell_length_b 7.04347300 _cell_length_c 7.10913400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSiRu _chemical_formula_sum 'Tb4 Si4 Ru4' _cell_volume 218.34358808 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.25000000 0.98358700 0.81455400 1 Tb Tb1 1 0.75000000 0.01641300 0.18544600 1 Tb Tb2 1 0.25000000 0.48358700 0.68544600 1 Tb Tb3 1 0.75000000 0.51641300 0.31455400 1 Si Si4 1 0.25000000 0.30592700 0.10556700 1 Si Si5 1 0.75000000 0.69407300 0.89443300 1 Si Si6 1 0.25000000 0.80592700 0.39443300 1 Si Si7 1 0.75000000 0.19407300 0.60556700 1 Ru Ru8 1 0.75000000 0.84765800 0.56789100 1 Ru Ru9 1 0.25000000 0.15234200 0.43210900 1 Ru Ru10 1 0.75000000 0.34765800 0.93210900 1 Ru Ru11 1 0.25000000 0.65234200 0.06789100 1 " 1197786,mp-1197786,False,0.33977087914062487,-0.10624121875000103,1999,"# generated using pymatgen data_RbCN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69289400 _cell_length_b 9.32746300 _cell_length_c 9.41050500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCN2 _chemical_formula_sum 'Rb8 C8 N16' _cell_volume 675.25251920 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.51584500 0.25189300 0.15213200 1 Rb Rb1 1 0.48415500 0.75189300 0.34786800 1 Rb Rb2 1 0.01584500 0.24810700 0.84786800 1 Rb Rb3 1 0.98415500 0.74810700 0.65213200 1 Rb Rb4 1 0.73374200 0.09834200 0.50904700 1 Rb Rb5 1 0.26625800 0.59834200 0.99095300 1 Rb Rb6 1 0.23374200 0.40165800 0.49095300 1 Rb Rb7 1 0.76625800 0.90165800 0.00904700 1 C C8 1 0.73156800 0.43943800 0.48986400 1 C C9 1 0.26843200 0.93943800 0.01013600 1 C C10 1 0.23156800 0.06056200 0.51013600 1 C C11 1 0.76843200 0.56056200 0.98986400 1 C C12 1 0.98473300 0.74906000 0.31371900 1 C C13 1 0.01526700 0.24906000 0.18628100 1 C C14 1 0.48473300 0.75094000 0.68628100 1 C C15 1 0.51526700 0.25094000 0.81371900 1 N N16 1 0.85931100 0.43712600 0.56966600 1 N N17 1 0.14068900 0.93712600 0.93033400 1 N N18 1 0.35931100 0.06287400 0.43033400 1 N N19 1 0.64068900 0.56287400 0.06966600 1 N N20 1 0.60416000 0.43809100 0.40980300 1 N N21 1 0.39584000 0.93809100 0.09019700 1 N N22 1 0.10416000 0.06190900 0.59019700 1 N N23 1 0.89584000 0.56190900 0.90980300 1 N N24 1 0.11123700 0.66831400 0.29992400 1 N N25 1 0.88876300 0.16831400 0.20007600 1 N N26 1 0.61123700 0.83168600 0.70007600 1 N N27 1 0.38876300 0.33168600 0.79992400 1 N N28 1 0.85948000 0.83026000 0.33123300 1 N N29 1 0.14052000 0.33026000 0.16876700 1 N N30 1 0.35948000 0.66974000 0.66876700 1 N N31 1 0.64052000 0.16974000 0.83123300 1 " 561294,mp-561294,False,0.01652252791668296,-3.0091952240277777,1999,"# generated using pymatgen data_SrLi2Nb2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63667909 _cell_length_b 9.63667909 _cell_length_c 9.63667909 _cell_angle_alpha 155.96438223 _cell_angle_beta 155.96438223 _cell_angle_gamma 34.25049684 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLi2Nb2O7 _chemical_formula_sum 'Sr1 Li2 Nb2 O7' _cell_volume 148.31125482 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.75000000 0.25000000 0.50000000 1 Li Li2 1 0.25000000 0.75000000 0.50000000 1 Nb Nb3 1 0.38443500 0.38443500 0.00000000 1 Nb Nb4 1 0.61556500 0.61556500 0.00000000 1 O O5 1 0.60539500 0.10539500 0.50000000 1 O O6 1 0.10539500 0.60539500 0.50000000 1 O O7 1 0.71876900 0.71876900 0.00000000 1 O O8 1 0.89460500 0.39460500 0.50000000 1 O O9 1 0.28123100 0.28123100 0.00000000 1 O O10 1 0.50000000 0.50000000 0.00000000 1 O O11 1 0.39460500 0.89460500 0.50000000 1 " 561248,mp-561248,False,0.0,-1.4262147976562503,1999,"# generated using pymatgen data_SmCuTeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56711700 _cell_length_b 7.59395100 _cell_length_c 12.70286100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCuTeS _chemical_formula_sum 'Sm8 Cu8 Te8 S8' _cell_volume 729.96121491 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.52239900 0.24052300 0.06837100 1 Sm Sm1 1 0.02239900 0.25947700 0.93162900 1 Sm Sm2 1 0.47760100 0.75947700 0.93162900 1 Sm Sm3 1 0.47760100 0.74052300 0.43162900 1 Sm Sm4 1 0.97760100 0.74052300 0.06837100 1 Sm Sm5 1 0.52239900 0.25947700 0.56837100 1 Sm Sm6 1 0.02239900 0.24052300 0.43162900 1 Sm Sm7 1 0.97760100 0.75947700 0.56837100 1 Cu Cu8 1 0.16945500 0.07118200 0.20922100 1 Cu Cu9 1 0.66945500 0.07118200 0.29077900 1 Cu Cu10 1 0.16945500 0.42881800 0.70922100 1 Cu Cu11 1 0.33054500 0.57118200 0.20922100 1 Cu Cu12 1 0.83054500 0.57118200 0.29077900 1 Cu Cu13 1 0.33054500 0.92881800 0.70922100 1 Cu Cu14 1 0.66945500 0.42881800 0.79077900 1 Cu Cu15 1 0.83054500 0.92881800 0.79077900 1 Te Te16 1 0.89073900 0.22202100 0.69273500 1 Te Te17 1 0.60926100 0.77797900 0.19273500 1 Te Te18 1 0.60926100 0.72202100 0.69273500 1 Te Te19 1 0.10926100 0.77797900 0.30726500 1 Te Te20 1 0.10926100 0.72202100 0.80726500 1 Te Te21 1 0.39073900 0.22202100 0.80726500 1 Te Te22 1 0.89073900 0.27797900 0.19273500 1 Te Te23 1 0.39073900 0.27797900 0.30726500 1 S S24 1 0.75989500 0.99798200 0.96175800 1 S S25 1 0.25989500 0.99798200 0.53824200 1 S S26 1 0.74010500 0.00201800 0.46175800 1 S S27 1 0.75989500 0.50201800 0.46175800 1 S S28 1 0.24010500 0.00201800 0.03824200 1 S S29 1 0.74010500 0.49798200 0.96175800 1 S S30 1 0.25989500 0.50201800 0.03824200 1 S S31 1 0.24010500 0.49798200 0.53824200 1 " 6873,mp-6873,False,0.029381380937492985,-3.5466387034375,1999,"# generated using pymatgen data_CaAlSiO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39074854 _cell_length_b 5.39074854 _cell_length_c 7.03941995 _cell_angle_alpha 75.09494023 _cell_angle_beta 75.09494023 _cell_angle_gamma 105.48565043 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAlSiO4F _chemical_formula_sum 'Ca2 Al2 Si2 O8 F2' _cell_volume 178.46154050 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.83563300 0.16436700 0.75000000 1 Ca Ca1 1 0.16436700 0.83563300 0.25000000 1 Al Al2 1 0.50000000 0.50000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.50000000 1 Si Si4 1 0.18546300 0.81453700 0.75000000 1 Si Si5 1 0.81453700 0.18546300 0.25000000 1 O O6 1 0.19752000 0.60879300 0.61120200 1 O O7 1 0.39120700 0.80248000 0.88879800 1 O O8 1 0.80248000 0.39120700 0.38879800 1 O O9 1 0.60879300 0.19752000 0.11120200 1 O O10 1 0.26075600 0.13172900 0.59499300 1 O O11 1 0.73924400 0.86827100 0.40500700 1 O O12 1 0.86827100 0.73924400 0.90500700 1 O O13 1 0.13172900 0.26075600 0.09499300 1 F F14 1 0.56777800 0.43222200 0.75000000 1 F F15 1 0.43222200 0.56777800 0.25000000 1 " 1197251,mp-1197251,False,0.8159617265789461,0.15260517578947336,1999,"# generated using pymatgen data_Mg(IO8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19606300 _cell_length_b 10.50706700 _cell_length_c 10.92187369 _cell_angle_alpha 66.15595746 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(IO8)2 _chemical_formula_sum 'Mg2 I4 O32' _cell_volume 545.39056022 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.50000000 1 Mg Mg1 1 0.50000000 0.50000000 0.00000000 1 I I2 1 0.96080300 0.13735900 0.87405400 1 I I3 1 0.46080300 0.86264100 0.62594600 1 I I4 1 0.03919700 0.86264100 0.12594600 1 I I5 1 0.53919700 0.13735900 0.37405400 1 O O6 1 0.84858500 0.31775000 0.85221900 1 O O7 1 0.34858500 0.68225000 0.64778100 1 O O8 1 0.15141500 0.68225000 0.14778100 1 O O9 1 0.65141500 0.31775000 0.35221900 1 O O10 1 0.30296200 0.20261500 0.88721300 1 O O11 1 0.80296200 0.79738500 0.61278700 1 O O12 1 0.69703800 0.79738500 0.11278700 1 O O13 1 0.19703800 0.20261500 0.38721300 1 O O14 1 0.63106400 0.08345800 0.84421200 1 O O15 1 0.13106400 0.91654200 0.65578800 1 O O16 1 0.36893600 0.91654200 0.15578800 1 O O17 1 0.86893600 0.08345800 0.34421200 1 O O18 1 0.94360600 0.81220000 0.30351200 1 O O19 1 0.44360600 0.18780000 0.19648800 1 O O20 1 0.05639400 0.18780000 0.69648800 1 O O21 1 0.55639400 0.81220000 0.80351200 1 O O22 1 0.08242200 0.94083400 0.92740800 1 O O23 1 0.58242200 0.05916600 0.57259200 1 O O24 1 0.91757800 0.05916600 0.07259200 1 O O25 1 0.41757800 0.94083400 0.42740800 1 O O26 1 0.26883500 0.65618800 0.46777600 1 O O27 1 0.76883500 0.34381200 0.03222400 1 O O28 1 0.73116500 0.34381200 0.53222400 1 O O29 1 0.23116500 0.65618800 0.96777600 1 O O30 1 0.18473600 0.44418300 0.34451700 1 O O31 1 0.68473600 0.55581700 0.15548300 1 O O32 1 0.81526400 0.55581700 0.65548300 1 O O33 1 0.31526400 0.44418300 0.84451700 1 O O34 1 0.63829000 0.58644400 0.45039600 1 O O35 1 0.13829000 0.41355600 0.04960400 1 O O36 1 0.36171000 0.41355600 0.54960400 1 O O37 1 0.86171000 0.58644400 0.95039600 1 " 20478,mp-20478,False,0.0,-0.6476298961111103,1999,"# generated using pymatgen data_LuTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98145300 _cell_length_b 3.98145300 _cell_length_c 7.41293500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuTiSi _chemical_formula_sum 'Lu2 Ti2 Si2' _cell_volume 117.50960834 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.50000000 0.34400800 1 Lu Lu1 1 0.50000000 0.00000000 0.65599200 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.75410700 1 Si Si5 1 0.50000000 0.00000000 0.24589300 1 " 560217,mp-560217,False,0.0,-2.9943493761025652,1999,"# generated using pymatgen data_K2Al2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66098609 _cell_length_b 8.66098609 _cell_length_c 8.59950300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000068 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Al2B2O7 _chemical_formula_sum 'K6 Al6 B6 O21' _cell_volume 558.64853361 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.35832800 0.00000000 0.50000000 1 K K1 1 0.00000000 0.30994900 0.00000000 1 K K2 1 0.30994900 0.00000000 0.00000000 1 K K3 1 0.64167200 0.64167200 0.50000000 1 K K4 1 0.69005100 0.69005100 0.00000000 1 K K5 1 0.00000000 0.35832800 0.50000000 1 Al Al6 1 0.00000000 0.00000000 0.70070700 1 Al Al7 1 0.66666700 0.33333300 0.22118700 1 Al Al8 1 0.33333300 0.66666700 0.77881300 1 Al Al9 1 0.00000000 0.00000000 0.29929300 1 Al Al10 1 0.33333300 0.66666700 0.18264600 1 Al Al11 1 0.66666700 0.33333300 0.81735400 1 B B12 1 0.33506600 0.33398400 0.25658800 1 B B13 1 0.33398400 0.33506600 0.74341200 1 B B14 1 0.00108100 0.66601600 0.74341200 1 B B15 1 0.99891900 0.66493400 0.25658800 1 B B16 1 0.66601600 0.00108100 0.25658800 1 B B17 1 0.66493400 0.99891900 0.74341200 1 O O18 1 0.72664100 0.17832200 0.29251800 1 O O19 1 0.27335900 0.45168100 0.70748200 1 O O20 1 0.15750100 0.21379600 0.22630400 1 O O21 1 0.45168100 0.27335900 0.29251800 1 O O22 1 0.21379600 0.15750100 0.77369600 1 O O23 1 0.88289800 0.48465700 0.74772900 1 O O24 1 0.39824100 0.51534300 0.25227100 1 O O25 1 0.33333300 0.66666700 0.98080200 1 O O26 1 0.11710200 0.60175900 0.25227100 1 O O27 1 0.82167800 0.54831900 0.29251800 1 O O28 1 0.17832200 0.72664100 0.70748200 1 O O29 1 0.48465700 0.88289800 0.25227100 1 O O30 1 0.94370500 0.78620400 0.77369600 1 O O31 1 0.51534300 0.39824100 0.74772900 1 O O32 1 0.05629500 0.84249900 0.22630400 1 O O33 1 0.78620400 0.94370500 0.22630400 1 O O34 1 0.54831900 0.82167800 0.70748200 1 O O35 1 0.66666700 0.33333300 0.01919800 1 O O36 1 0.00000000 0.00000000 0.50000000 1 O O37 1 0.84249900 0.05629500 0.77369600 1 O O38 1 0.60175900 0.11710200 0.74772900 1 " 1197445,mp-1197445,False,1.2840105628125,-0.10801008843749926,1999,"# generated using pymatgen data_TaN2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09961200 _cell_length_b 7.09961200 _cell_length_c 18.63808100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaN2Cl5 _chemical_formula_sum 'Ta4 N8 Cl20' _cell_volume 939.44297764 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.50000000 0.38546700 1 Ta Ta1 1 0.00000000 0.00000000 0.88546700 1 Ta Ta2 1 0.50000000 0.50000000 0.61453300 1 Ta Ta3 1 0.00000000 0.00000000 0.11453300 1 N N4 1 0.50000000 0.50000000 0.50000000 1 N N5 1 0.00000000 0.00000000 0.00000000 1 N N6 1 0.50000000 0.00000000 0.25000000 1 N N7 1 0.00000000 0.50000000 0.75000000 1 N N8 1 0.00000000 0.50000000 0.25000000 1 N N9 1 0.50000000 0.00000000 0.75000000 1 N N10 1 0.50000000 0.50000000 0.00000000 1 N N11 1 0.00000000 0.00000000 0.50000000 1 Cl Cl12 1 0.76583800 0.69521400 0.39854600 1 Cl Cl13 1 0.23416200 0.30478600 0.39854600 1 Cl Cl14 1 0.73416200 0.19521400 0.89854600 1 Cl Cl15 1 0.26583800 0.80478600 0.89854600 1 Cl Cl16 1 0.69521400 0.23416200 0.39854600 1 Cl Cl17 1 0.30478600 0.76583800 0.39854600 1 Cl Cl18 1 0.19521400 0.26583800 0.89854600 1 Cl Cl19 1 0.80478600 0.73416200 0.89854600 1 Cl Cl20 1 0.23416200 0.30478600 0.60145400 1 Cl Cl21 1 0.76583800 0.69521400 0.60145400 1 Cl Cl22 1 0.26583800 0.80478600 0.10145400 1 Cl Cl23 1 0.73416200 0.19521400 0.10145400 1 Cl Cl24 1 0.30478600 0.76583800 0.60145400 1 Cl Cl25 1 0.69521400 0.23416200 0.60145400 1 Cl Cl26 1 0.80478600 0.73416200 0.10145400 1 Cl Cl27 1 0.19521400 0.26583800 0.10145400 1 Cl Cl28 1 0.50000000 0.50000000 0.26104700 1 Cl Cl29 1 0.00000000 0.00000000 0.76104700 1 Cl Cl30 1 0.50000000 0.50000000 0.73895300 1 Cl Cl31 1 0.00000000 0.00000000 0.23895300 1 " 551250,mp-551250,False,0.0,-2.332201546875,1999,"# generated using pymatgen data_ErBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93356900 _cell_length_b 3.93356900 _cell_length_c 9.70909000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErBi2IO4 _chemical_formula_sum 'Er1 Bi2 I1 O4' _cell_volume 150.22841051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.74468100 1 Bi Bi2 1 0.50000000 0.50000000 0.25531900 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.14021400 1 O O5 1 0.00000000 0.50000000 0.85978600 1 O O6 1 0.50000000 0.00000000 0.85978600 1 O O7 1 0.50000000 0.00000000 0.14021400 1 " 1197485,mp-1197485,False,0.0015659473076912178,-2.0266506348076923,1999,"# generated using pymatgen data_Bi2W2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45266100 _cell_length_b 5.45315000 _cell_length_c 24.55871800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2W2O9 _chemical_formula_sum 'Bi8 W8 O36' _cell_volume 730.23330062 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.64419300 0.02180200 0.28989500 1 Bi Bi1 1 0.35580700 0.97819800 0.78989500 1 Bi Bi2 1 0.85580700 0.52180200 0.78989500 1 Bi Bi3 1 0.14419300 0.47819800 0.28989500 1 Bi Bi4 1 0.64209300 0.52177400 0.39570400 1 Bi Bi5 1 0.35790700 0.47822600 0.89570400 1 Bi Bi6 1 0.85790700 0.02177400 0.89570400 1 Bi Bi7 1 0.14209300 0.97822600 0.39570400 1 W W8 1 0.68007200 0.50145200 0.17067700 1 W W9 1 0.31992800 0.49854800 0.67067700 1 W W10 1 0.81992800 0.00145200 0.67067700 1 W W11 1 0.18007200 0.99854800 0.17067700 1 W W12 1 0.30706400 0.99848200 0.01679300 1 W W13 1 0.69293600 0.00151800 0.51679300 1 W W14 1 0.19293600 0.49848200 0.51679300 1 W W15 1 0.80706400 0.50151800 0.01679300 1 O O16 1 0.41387000 0.75855300 0.34247600 1 O O17 1 0.58613000 0.24144700 0.84247600 1 O O18 1 0.08613000 0.25855300 0.84247600 1 O O19 1 0.91387000 0.74144700 0.34247600 1 O O20 1 0.41358800 0.25881800 0.34357600 1 O O21 1 0.58641200 0.74118200 0.84357600 1 O O22 1 0.08641200 0.75881800 0.84357600 1 O O23 1 0.91358800 0.24118200 0.34357600 1 O O24 1 0.24289200 0.94495700 0.09391700 1 O O25 1 0.75710800 0.05504300 0.59391700 1 O O26 1 0.25710800 0.44495700 0.59391700 1 O O27 1 0.74289200 0.55504300 0.09391700 1 O O28 1 0.41404500 0.29569100 0.16121000 1 O O29 1 0.58595500 0.70430900 0.66121000 1 O O30 1 0.08595500 0.79569100 0.66121000 1 O O31 1 0.91404500 0.20430900 0.16121000 1 O O32 1 0.57002500 0.20818500 0.02709500 1 O O33 1 0.42997500 0.79181500 0.52709500 1 O O34 1 0.92997500 0.70818500 0.52709500 1 O O35 1 0.07002500 0.29181500 0.02709500 1 O O36 1 0.27320600 0.06757200 0.94111700 1 O O37 1 0.72679400 0.93242800 0.44111700 1 O O38 1 0.22679400 0.56757200 0.44111700 1 O O39 1 0.77320600 0.43242800 0.94111700 1 O O40 1 0.49249000 0.78719300 0.18179400 1 O O41 1 0.50751000 0.21280700 0.68179400 1 O O42 1 0.00751000 0.28719300 0.68179400 1 O O43 1 0.99249000 0.71280700 0.18179400 1 O O44 1 0.49886700 0.71594100 0.00636700 1 O O45 1 0.50113300 0.28405900 0.50636700 1 O O46 1 0.00113300 0.21594100 0.50636700 1 O O47 1 0.99886700 0.78405900 0.00636700 1 O O48 1 0.71712900 0.43165300 0.24637900 1 O O49 1 0.28287100 0.56834700 0.74637900 1 O O50 1 0.78287100 0.93165300 0.74637900 1 O O51 1 0.21712900 0.06834700 0.24637900 1 " 20497,mp-20497,False,0.0,-0.4076367829166667,1999,"# generated using pymatgen data_SrIn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98833615 _cell_length_b 5.98833615 _cell_length_c 8.18679100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 137.50467725 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn2Ir _chemical_formula_sum 'Sr2 In4 Ir2' _cell_volume 198.32191096 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.93924200 0.06075800 0.75000000 1 Sr Sr1 1 0.06075800 0.93924200 0.25000000 1 In In2 1 0.65452400 0.34547600 0.94733800 1 In In3 1 0.65452400 0.34547600 0.55266200 1 In In4 1 0.34547600 0.65452400 0.05266200 1 In In5 1 0.34547600 0.65452400 0.44733800 1 Ir Ir6 1 0.21998800 0.78001200 0.75000000 1 Ir Ir7 1 0.78001200 0.21998800 0.25000000 1 " 551706,mp-551706,False,0.05681471159091522,-2.3302857568181823,1999,"# generated using pymatgen data_Ca3CoRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44728028 _cell_length_b 6.44728028 _cell_length_c 6.44727979 _cell_angle_alpha 90.97966765 _cell_angle_beta 90.97966765 _cell_angle_gamma 90.97967605 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3CoRhO6 _chemical_formula_sum 'Ca6 Co2 Rh2 O12' _cell_volume 267.87792526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.88260900 0.61739100 0.25000000 1 Ca Ca1 1 0.25000000 0.88260900 0.61739100 1 Ca Ca2 1 0.61739100 0.25000000 0.88260900 1 Ca Ca3 1 0.75000000 0.11739100 0.38260900 1 Ca Ca4 1 0.38260900 0.75000000 0.11739100 1 Ca Ca5 1 0.11739100 0.38260900 0.75000000 1 Co Co6 1 0.25000000 0.25000000 0.25000000 1 Co Co7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.50000000 0.50000000 0.50000000 1 Rh Rh9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.20022800 0.53541000 0.40087100 1 O O11 1 0.40087100 0.20022800 0.53541000 1 O O12 1 0.53541000 0.40087100 0.20022800 1 O O13 1 0.90087100 0.03541000 0.70022800 1 O O14 1 0.70022800 0.90087100 0.03541000 1 O O15 1 0.03541000 0.70022800 0.90087100 1 O O16 1 0.79977200 0.46459000 0.59912900 1 O O17 1 0.59912900 0.79977200 0.46459000 1 O O18 1 0.46459000 0.59912900 0.79977200 1 O O19 1 0.09912900 0.96459000 0.29977200 1 O O20 1 0.29977200 0.09912900 0.96459000 1 O O21 1 0.96459000 0.29977200 0.09912900 1 " 561063,mp-561063,False,0.0,-2.7900836086904763,1999,"# generated using pymatgen data_BaFe2P2O7F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66892600 _cell_length_b 6.93008000 _cell_length_c 12.04696200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFe2P2O7F2 _chemical_formula_sum 'Ba2 Fe4 P4 O14 F4' _cell_volume 389.79187224 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.39203300 0.25000000 0.75000000 1 Ba Ba1 1 0.60796700 0.75000000 0.25000000 1 Fe Fe2 1 0.00000000 0.50000000 0.50000000 1 Fe Fe3 1 0.00000000 0.50000000 0.00000000 1 Fe Fe4 1 0.00000000 0.00000000 0.50000000 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.51323500 0.25000000 0.37393600 1 P P7 1 0.48676500 0.75000000 0.87393600 1 P P8 1 0.48676500 0.75000000 0.62606400 1 P P9 1 0.51323500 0.25000000 0.12606400 1 O O10 1 0.62590800 0.75000000 0.75000000 1 O O11 1 0.37409200 0.25000000 0.25000000 1 O O12 1 0.74948300 0.75000000 0.94987100 1 O O13 1 0.25051700 0.25000000 0.05012900 1 O O14 1 0.25051700 0.25000000 0.44987100 1 O O15 1 0.74948300 0.75000000 0.55012900 1 O O16 1 0.30981600 0.93483300 0.88387700 1 O O17 1 0.69018400 0.06516700 0.38387700 1 O O18 1 0.30981600 0.56516700 0.61612300 1 O O19 1 0.69018400 0.06516700 0.11612300 1 O O20 1 0.69018400 0.43483300 0.38387700 1 O O21 1 0.69018400 0.43483300 0.11612300 1 O O22 1 0.30981600 0.56516700 0.88387700 1 O O23 1 0.30981600 0.93483300 0.61612300 1 F F24 1 0.12836800 0.75000000 0.38605300 1 F F25 1 0.12836800 0.75000000 0.11394700 1 F F26 1 0.87163200 0.25000000 0.61394700 1 F F27 1 0.87163200 0.25000000 0.88605300 1 " 561260,mp-561260,False,0.0,-2.8903246578975086,1999,"# generated using pymatgen data_Na2CaP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46674900 _cell_length_b 7.17975921 _cell_length_c 8.92877407 _cell_angle_alpha 69.39385738 _cell_angle_beta 89.12618498 _cell_angle_gamma 88.90205140 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CaP2O7 _chemical_formula_sum 'Na4 Ca2 P4 O14' _cell_volume 327.95867990 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.23427900 0.86100600 0.54892300 1 Na Na1 1 0.73388000 0.21083300 0.01862100 1 Na Na2 1 0.76572100 0.13899400 0.45107700 1 Na Na3 1 0.26612000 0.78916700 0.98137900 1 Ca Ca4 1 0.23141100 0.24728900 0.72033300 1 Ca Ca5 1 0.76858900 0.75271100 0.27966700 1 P P6 1 0.24758800 0.11708300 0.17443500 1 P P7 1 0.75241200 0.88291700 0.82556500 1 P P8 1 0.29403200 0.43141800 0.30951900 1 P P9 1 0.70596800 0.56858200 0.69048100 1 O O10 1 0.54265900 0.99671000 0.71719100 1 O O11 1 0.72312500 0.87270200 0.99921800 1 O O12 1 0.15956500 0.63233500 0.24763900 1 O O13 1 0.72855300 0.64857200 0.84241800 1 O O14 1 0.00826200 0.94801700 0.75649100 1 O O15 1 0.43098700 0.54852600 0.66980100 1 O O16 1 0.82660700 0.72402200 0.54513400 1 O O17 1 0.56901300 0.45147400 0.33019900 1 O O18 1 0.84043500 0.36766500 0.75236100 1 O O19 1 0.99173800 0.05198300 0.24350900 1 O O20 1 0.27144700 0.35142800 0.15758200 1 O O21 1 0.27687500 0.12729800 0.00078200 1 O O22 1 0.45734100 0.00329000 0.28280900 1 O O23 1 0.17339300 0.27597800 0.45486600 1 " 571306,mp-571306,False,0.0,-0.7635617150000003,1999,"# generated using pymatgen data_Ca2Zn2CuP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04433984 _cell_length_b 4.04433984 _cell_length_c 21.53438300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999743 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Zn2CuP3 _chemical_formula_sum 'Ca4 Zn4 Cu2 P6' _cell_volume 305.04110091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.65864700 1 Ca Ca1 1 0.00000000 0.00000000 0.34135300 1 Ca Ca2 1 0.00000000 0.00000000 0.15864700 1 Ca Ca3 1 0.00000000 0.00000000 0.84135300 1 Zn Zn4 1 0.33333300 0.66666700 0.95772100 1 Zn Zn5 1 0.66666700 0.33333300 0.45772100 1 Zn Zn6 1 0.66666700 0.33333300 0.04227900 1 Zn Zn7 1 0.33333300 0.66666700 0.54227900 1 Cu Cu8 1 0.66666700 0.33333300 0.75000000 1 Cu Cu9 1 0.33333300 0.66666700 0.25000000 1 P P10 1 0.66666700 0.33333300 0.57556400 1 P P11 1 0.33333300 0.66666700 0.42443600 1 P P12 1 0.33333300 0.66666700 0.75000000 1 P P13 1 0.66666700 0.33333300 0.92443600 1 P P14 1 0.33333300 0.66666700 0.07556400 1 P P15 1 0.66666700 0.33333300 0.25000000 1 " 541914,mp-541914,False,0.1578269054081627,-0.1180620839593597,1999,"# generated using pymatgen data_MnHgC4(SN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39835049 _cell_length_b 8.39835049 _cell_length_c 8.39835049 _cell_angle_alpha 94.30557397 _cell_angle_beta 94.30557397 _cell_angle_gamma 148.19519812 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnHgC4(SN)4 _chemical_formula_sum 'Mn1 Hg1 C4 S4 N4' _cell_volume 300.23958774 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.25000000 0.75000000 0.50000000 1 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.81046400 0.16239800 0.19381700 1 C C3 1 0.83760200 0.03141900 0.64806600 1 C C4 1 0.38335400 0.18953600 0.35193400 1 C C5 1 0.96858100 0.61664600 0.80618200 1 S S6 1 0.59015400 0.86875500 0.03448600 1 S S7 1 0.13124500 0.16573000 0.72139800 1 S S8 1 0.44433200 0.40984600 0.27860200 1 S S9 1 0.83427000 0.55566800 0.96551400 1 N N10 1 0.96303700 0.37196100 0.30866800 1 N N11 1 0.62803900 0.93670600 0.59107600 1 N N12 1 0.34563000 0.03696300 0.40892400 1 N N13 1 0.06329400 0.65437000 0.69133200 1 " 541912,mp-541912,False,0.0,-1.9031157708333335,1999,"# generated using pymatgen data_ZrBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.41842521 _cell_length_b 10.41842521 _cell_length_c 10.41842540 _cell_angle_alpha 20.39579451 _cell_angle_beta 20.39579451 _cell_angle_gamma 20.39579664 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBrN _chemical_formula_sum 'Zr2 Br2 N2' _cell_volume 120.20186786 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.87592800 0.87592800 0.87592800 1 Zr Zr1 1 0.12407200 0.12407200 0.12407200 1 Br Br2 1 0.60768400 0.60768400 0.60768400 1 Br Br3 1 0.39231600 0.39231600 0.39231600 1 N N4 1 0.80486500 0.80486500 0.80486500 1 N N5 1 0.19513500 0.19513500 0.19513500 1 " 10101,mp-10101,False,0.38430873497126417,0.35855032260057484,1999,"# generated using pymatgen data_CsAgC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32093900 _cell_length_b 5.32093900 _cell_length_c 9.01254200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAgC2 _chemical_formula_sum 'Cs2 Ag2 C4' _cell_volume 255.16662059 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.25000000 1 Cs Cs1 1 0.00000000 0.00000000 0.75000000 1 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Ag Ag3 1 0.50000000 0.50000000 0.00000000 1 C C4 1 0.88257700 0.50000000 0.50000000 1 C C5 1 0.50000000 0.88257700 0.00000000 1 C C6 1 0.11742300 0.50000000 0.50000000 1 C C7 1 0.50000000 0.11742300 0.00000000 1 " 505619,mp-505619,False,0.00026435354838660885,-3.94113228016129,1999,"# generated using pymatgen data_Ce11O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76432000 _cell_length_b 6.77660864 _cell_length_c 10.28205022 _cell_angle_alpha 96.12245384 _cell_angle_beta 90.17614967 _cell_angle_gamma 99.72038447 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce11O20 _chemical_formula_sum 'Ce11 O20' _cell_volume 461.79730929 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Ce Ce1 1 0.17829800 0.10014400 0.36406300 1 Ce Ce2 1 0.82170200 0.89985600 0.63593700 1 Ce Ce3 1 0.11791100 0.55388200 0.17210600 1 Ce Ce4 1 0.88208900 0.44611800 0.82789400 1 Ce Ce5 1 0.27191000 0.63979600 0.52556400 1 Ce Ce6 1 0.72809000 0.36020400 0.47443600 1 Ce Ce7 1 0.35866800 0.14510200 0.72428800 1 Ce Ce8 1 0.64133200 0.85489800 0.27571200 1 Ce Ce9 1 0.47200700 0.73590700 0.91811000 1 Ce Ce10 1 0.52799300 0.26409300 0.08189000 1 O O11 1 0.13801200 0.65369600 0.95992400 1 O O12 1 0.86198800 0.34630400 0.04007600 1 O O13 1 0.03423500 0.16032600 0.79988300 1 O O14 1 0.96576500 0.83967400 0.20011700 1 O O15 1 0.04472400 0.43257800 0.37027200 1 O O16 1 0.95527600 0.56742200 0.62972800 1 O O17 1 0.15240200 0.94242500 0.56463900 1 O O18 1 0.84759800 0.05757500 0.43536100 1 O O19 1 0.33986600 0.03404200 0.93077500 1 O O20 1 0.66013400 0.96595800 0.06922500 1 O O21 1 0.19795800 0.22299600 0.15405100 1 O O22 1 0.80204200 0.77700400 0.84594900 1 O O23 1 0.30989600 0.79935300 0.33567600 1 O O24 1 0.69010400 0.20064700 0.66432400 1 O O25 1 0.36234900 0.32996500 0.54084500 1 O O26 1 0.63765100 0.67003500 0.45915500 1 O O27 1 0.45959700 0.81820200 0.70183500 1 O O28 1 0.54040300 0.18179800 0.29816500 1 O O29 1 0.46606100 0.59002200 0.12689300 1 O O30 1 0.53393900 0.40997800 0.87310700 1 " 505647,mp-505647,False,0.0,-2.662541987333333,1999,"# generated using pymatgen data_KGd(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67853317 _cell_length_b 7.67853317 _cell_length_c 7.49447784 _cell_angle_alpha 62.36633650 _cell_angle_beta 62.36633650 _cell_angle_gamma 88.58511401 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGd(WO4)2 _chemical_formula_sum 'K2 Gd2 W4 O16' _cell_volume 336.45183153 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.29207400 0.70792600 0.75000000 1 K K1 1 0.70792600 0.29207400 0.25000000 1 Gd Gd2 1 0.27529000 0.72471000 0.25000000 1 Gd Gd3 1 0.72471000 0.27529000 0.75000000 1 W W4 1 0.79982200 0.80888300 0.71850900 1 W W5 1 0.19111700 0.20017800 0.78149100 1 W W6 1 0.20017800 0.19111700 0.28149100 1 W W7 1 0.80888300 0.79982200 0.21850900 1 O O8 1 0.72072400 0.54302100 0.81377600 1 O O9 1 0.45697900 0.27927600 0.68622400 1 O O10 1 0.27927600 0.45697900 0.18622400 1 O O11 1 0.54302100 0.72072400 0.31377600 1 O O12 1 0.09065200 0.87147300 0.46937300 1 O O13 1 0.12852700 0.90934800 0.03062700 1 O O14 1 0.90934800 0.12852700 0.53062700 1 O O15 1 0.87147300 0.09065200 0.96937300 1 O O16 1 0.56096200 0.87151100 0.87304600 1 O O17 1 0.12848900 0.43903800 0.62695400 1 O O18 1 0.43903800 0.12848900 0.12695400 1 O O19 1 0.87151100 0.56096200 0.37304600 1 O O20 1 0.87606800 0.74689300 0.94390800 1 O O21 1 0.25310700 0.12393200 0.55609200 1 O O22 1 0.12393200 0.25310700 0.05609200 1 O O23 1 0.74689300 0.87606800 0.44390800 1 " 10094,mp-10094,False,0.0,-3.395668245964913,1999,"# generated using pymatgen data_Tm5(ReO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75568361 _cell_length_b 6.75568361 _cell_length_c 7.44928657 _cell_angle_alpha 73.76627813 _cell_angle_beta 73.76627813 _cell_angle_gamma 49.20303478 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm5(ReO6)2 _chemical_formula_sum 'Tm5 Re2 O12' _cell_volume 244.90737485 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.80226500 0.80226500 0.35949200 1 Tm Tm1 1 0.19773500 0.19773500 0.64050800 1 Tm Tm2 1 0.18564700 0.18564700 0.17753800 1 Tm Tm3 1 0.81435300 0.81435300 0.82246200 1 Tm Tm4 1 0.50000000 0.50000000 0.50000000 1 Re Re5 1 0.28498400 0.71501600 0.00000000 1 Re Re6 1 0.71501600 0.28498400 0.00000000 1 O O7 1 0.41282100 0.92180100 0.91283800 1 O O8 1 0.07819900 0.58717900 0.08716200 1 O O9 1 0.58717900 0.07819900 0.08716200 1 O O10 1 0.92180100 0.41282100 0.91283800 1 O O11 1 0.59856200 0.09421500 0.57255700 1 O O12 1 0.90578500 0.40143800 0.42744300 1 O O13 1 0.40143800 0.90578500 0.42744300 1 O O14 1 0.00071300 0.00071300 0.81907700 1 O O15 1 0.99928700 0.99928700 0.18092300 1 O O16 1 0.49793700 0.49793700 0.79161900 1 O O17 1 0.50206300 0.50206300 0.20838100 1 O O18 1 0.09421500 0.59856200 0.57255700 1 " 10093,mp-10093,False,0.020892709750000904,-3.1773875328333334,1999,"# generated using pymatgen data_Sr2YbNbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01004600 _cell_length_b 5.83972700 _cell_length_c 10.14691589 _cell_angle_alpha 55.07784882 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YbNbO6 _chemical_formula_sum 'Sr4 Yb2 Nb2 O12' _cell_volume 291.99909450 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.45174700 0.73296800 0.75335800 1 Sr Sr1 1 0.95174700 0.26703200 0.74664200 1 Sr Sr2 1 0.04825300 0.73296800 0.25335800 1 Sr Sr3 1 0.54825300 0.26703200 0.24664200 1 Yb Yb4 1 0.00000000 0.50000000 0.00000000 1 Yb Yb5 1 0.50000000 0.50000000 0.50000000 1 Nb Nb6 1 0.00000000 0.00000000 0.50000000 1 Nb Nb7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.03422200 0.85908300 0.73300100 1 O O9 1 0.53422200 0.14091700 0.76699900 1 O O10 1 0.96577800 0.14091700 0.26699900 1 O O11 1 0.46577800 0.85908300 0.23300100 1 O O12 1 0.30752400 0.68062000 0.04320600 1 O O13 1 0.80752400 0.31938000 0.45679400 1 O O14 1 0.69247600 0.31938000 0.95679400 1 O O15 1 0.19247600 0.68062000 0.54320600 1 O O16 1 0.72747300 0.75644600 0.55391500 1 O O17 1 0.22747300 0.24355400 0.94608500 1 O O18 1 0.27252700 0.24355400 0.44608500 1 O O19 1 0.77252700 0.75644600 0.05391500 1 " 10091,mp-10091,False,0.0007781050000001954,-0.9317985059218747,1999,"# generated using pymatgen data_KV(CuSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.80277711 _cell_length_b 9.80277711 _cell_length_c 7.70886500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.74359664 _symmetry_Int_Tables_number 1 _chemical_formula_structural KV(CuSe2)2 _chemical_formula_sum 'K2 V2 Cu4 Se8' _cell_volume 406.23337510 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.17004400 0.79997500 0.75000000 1 K K1 1 0.79997500 0.17004400 0.25000000 1 V V2 1 0.64200600 0.85778200 0.75000000 1 V V3 1 0.85778200 0.64200600 0.25000000 1 Cu Cu4 1 0.73426100 0.73426100 0.50000000 1 Cu Cu5 1 0.73426100 0.73426100 0.00000000 1 Cu Cu6 1 0.35910900 0.14204900 0.25000000 1 Cu Cu7 1 0.14204900 0.35910900 0.75000000 1 Se Se8 1 0.62216600 0.40220300 0.00103000 1 Se Se9 1 0.40220300 0.62216700 0.50103000 1 Se Se10 1 0.98992800 0.99916800 0.75000000 1 Se Se11 1 0.40220300 0.62216700 0.99897000 1 Se Se12 1 0.19198800 0.77404900 0.25000000 1 Se Se13 1 0.77404900 0.19198800 0.75000000 1 Se Se14 1 0.99916800 0.98992800 0.25000000 1 Se Se15 1 0.62216600 0.40220300 0.49897000 1 " 10089,mp-10089,False,0.0,-1.1377450666666666,1999,"# generated using pymatgen data_Ba5Sb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.10916917 _cell_length_b 10.10916917 _cell_length_c 9.19742200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 126.15942388 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Sb4 _chemical_formula_sum 'Ba10 Sb8' _cell_volume 758.88182546 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Ba Ba2 1 0.31455000 0.02243500 0.66420600 1 Ba Ba3 1 0.52243500 0.81455000 0.83579400 1 Ba Ba4 1 0.18545000 0.47756500 0.16420600 1 Ba Ba5 1 0.97756500 0.68545000 0.33579400 1 Ba Ba6 1 0.68545000 0.97756500 0.33579400 1 Ba Ba7 1 0.47756500 0.18545000 0.16420600 1 Ba Ba8 1 0.81455000 0.52243500 0.83579400 1 Ba Ba9 1 0.02243500 0.31455000 0.66420600 1 Sb Sb10 1 0.88682100 0.88682100 0.61290500 1 Sb Sb11 1 0.38682100 0.38682100 0.88709500 1 Sb Sb12 1 0.61317900 0.61317900 0.11290500 1 Sb Sb13 1 0.11317900 0.11317900 0.38709500 1 Sb Sb14 1 0.19813800 0.80186200 0.00000000 1 Sb Sb15 1 0.30186200 0.69813800 0.50000000 1 Sb Sb16 1 0.80186200 0.19813800 0.00000000 1 Sb Sb17 1 0.69813800 0.30186200 0.50000000 1 " 559309,mp-559309,False,0.0,-1.7657714574166665,1999,"# generated using pymatgen data_K3ZnNCl4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.47903100 _cell_length_b 9.86352400 _cell_length_c 12.28748700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3ZnNCl4O3 _chemical_formula_sum 'K12 Zn4 N4 Cl16 O12' _cell_volume 1148.83886853 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.87627400 0.99531400 0.68311900 1 K K1 1 0.87627400 0.50468600 0.68311900 1 K K2 1 0.12372600 0.49531400 0.31688100 1 K K3 1 0.12372600 0.00468600 0.31688100 1 K K4 1 0.58092100 0.75000000 0.46149800 1 K K5 1 0.62372600 0.49531400 0.18311900 1 K K6 1 0.37627400 0.50468600 0.81688100 1 K K7 1 0.91907900 0.25000000 0.96149800 1 K K8 1 0.41907900 0.25000000 0.53850200 1 K K9 1 0.62372600 0.00468600 0.18311900 1 K K10 1 0.08092100 0.75000000 0.03850200 1 K K11 1 0.37627400 0.99531400 0.81688100 1 Zn Zn12 1 0.17945500 0.75000000 0.59224100 1 Zn Zn13 1 0.32054500 0.25000000 0.09224100 1 Zn Zn14 1 0.67945500 0.75000000 0.90775900 1 Zn Zn15 1 0.82054500 0.25000000 0.40775900 1 N N16 1 0.34295700 0.75000000 0.27110300 1 N N17 1 0.84295700 0.75000000 0.22889700 1 N N18 1 0.65704300 0.25000000 0.72889700 1 N N19 1 0.15704300 0.25000000 0.77110300 1 Cl Cl20 1 0.12777700 0.75000000 0.77565200 1 Cl Cl21 1 0.30709900 0.56112600 0.55056600 1 Cl Cl22 1 0.53173600 0.25000000 0.00209600 1 Cl Cl23 1 0.19290100 0.43887400 0.05056600 1 Cl Cl24 1 0.62777700 0.75000000 0.72434800 1 Cl Cl25 1 0.80709900 0.93887400 0.94943400 1 Cl Cl26 1 0.87222300 0.25000000 0.22434800 1 Cl Cl27 1 0.19290100 0.06112600 0.05056600 1 Cl Cl28 1 0.80709900 0.56112600 0.94943400 1 Cl Cl29 1 0.69290100 0.43887400 0.44943400 1 Cl Cl30 1 0.03173600 0.25000000 0.49790400 1 Cl Cl31 1 0.46826400 0.75000000 0.99790400 1 Cl Cl32 1 0.37222300 0.25000000 0.27565200 1 Cl Cl33 1 0.96826400 0.75000000 0.50209600 1 Cl Cl34 1 0.69290100 0.06112600 0.44943400 1 Cl Cl35 1 0.30709900 0.93887400 0.55056600 1 O O36 1 0.40533100 0.63834100 0.28757400 1 O O37 1 0.59466900 0.13834100 0.71242600 1 O O38 1 0.40533100 0.86165900 0.28757400 1 O O39 1 0.71423700 0.75000000 0.25856400 1 O O40 1 0.28576300 0.25000000 0.74143600 1 O O41 1 0.78576300 0.25000000 0.75856400 1 O O42 1 0.09466900 0.36165900 0.78757400 1 O O43 1 0.09466900 0.13834100 0.78757400 1 O O44 1 0.90533100 0.63834100 0.21242600 1 O O45 1 0.59466900 0.36165900 0.71242600 1 O O46 1 0.21423700 0.75000000 0.24143600 1 O O47 1 0.90533100 0.86165900 0.21242600 1 " 1192085,mp-1192085,False,0.0,-0.7618200488709835,1999,"# generated using pymatgen data_Cs2Cu2Sb2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75265800 _cell_length_b 8.92405809 _cell_length_c 10.43845093 _cell_angle_alpha 91.77291803 _cell_angle_beta 91.79046290 _cell_angle_gamma 102.92067620 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Cu2Sb2Se5 _chemical_formula_sum 'Cs4 Cu4 Sb4 Se10' _cell_volume 703.02369843 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.73557100 0.80421500 0.90561000 1 Cs Cs1 1 0.26442900 0.19578500 0.09439000 1 Cs Cs2 1 0.26470100 0.05717700 0.61345700 1 Cs Cs3 1 0.73529900 0.94282300 0.38654300 1 Cu Cu4 1 0.59677300 0.49186900 0.61243400 1 Cu Cu5 1 0.40322700 0.50813100 0.38756600 1 Cu Cu6 1 0.87239800 0.36258400 0.56890000 1 Cu Cu7 1 0.12760200 0.63741600 0.43110000 1 Sb Sb8 1 0.80124000 0.35971300 0.88203400 1 Sb Sb9 1 0.19876000 0.64028700 0.11796600 1 Sb Sb10 1 0.81623800 0.42224600 0.26135400 1 Sb Sb11 1 0.18376200 0.57775400 0.73864600 1 Se Se12 1 0.91804300 0.65480800 0.61192800 1 Se Se13 1 0.08195700 0.34519200 0.38807200 1 Se Se14 1 0.85688600 0.15826200 0.71884700 1 Se Se15 1 0.14311400 0.84173800 0.28115300 1 Se Se16 1 0.48661600 0.38399600 0.81374200 1 Se Se17 1 0.51338400 0.61600400 0.18625800 1 Se Se18 1 0.74470600 0.18440200 0.08793400 1 Se Se19 1 0.25529400 0.81559800 0.91206600 1 Se Se20 1 0.57313400 0.30353200 0.42385200 1 Se Se21 1 0.42686600 0.69646800 0.57614800 1 " 570858,mp-570858,False,0.036039962500002964,-0.6978384358333329,1999,"# generated using pymatgen data_AgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07432053 _cell_length_b 6.07432053 _cell_length_c 3.94434500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.78438428 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgCl _chemical_formula_sum 'Ag2 Cl2' _cell_volume 85.98636572 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.39335200 0.60664800 0.75000000 1 Ag Ag1 1 0.60664800 0.39335200 0.25000000 1 Cl Cl2 1 0.86825300 0.13174700 0.25000000 1 Cl Cl3 1 0.13174700 0.86825300 0.75000000 1 " 9867,mp-9867,False,0.0,-0.43692317861111124,1999,"# generated using pymatgen data_Ba2Si3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.48700405 _cell_length_b 10.87550039 _cell_length_c 8.67036513 _cell_angle_alpha 78.52236919 _cell_angle_beta 58.59757770 _cell_angle_gamma 42.88005310 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Si3Ag _chemical_formula_sum 'Ba8 Si12 Ag4' _cell_volume 649.09773974 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.12558800 0.12558800 0.37441200 1 Ba Ba1 1 0.87558800 0.87558800 0.12441200 1 Ba Ba2 1 0.12441200 0.12441200 0.87558800 1 Ba Ba3 1 0.37441200 0.37441200 0.12558800 1 Ba Ba4 1 0.62420300 0.62420300 0.37579700 1 Ba Ba5 1 0.37579700 0.37579700 0.62420300 1 Ba Ba6 1 0.62579700 0.62579700 0.87420300 1 Ba Ba7 1 0.87420300 0.87420300 0.62579700 1 Si Si8 1 0.33773200 0.65633800 0.82161100 1 Si Si9 1 0.18431800 0.82161100 0.65633800 1 Si Si10 1 0.82161100 0.18431800 0.33773200 1 Si Si11 1 0.65633800 0.33773200 0.18431800 1 Si Si12 1 0.91226800 0.59366200 0.42838900 1 Si Si13 1 0.06568200 0.42838900 0.59366200 1 Si Si14 1 0.42838900 0.06568200 0.91226800 1 Si Si15 1 0.90962200 0.59037800 0.90962200 1 Si Si16 1 0.65962200 0.34037800 0.65962200 1 Si Si17 1 0.34037800 0.65962200 0.34037800 1 Si Si18 1 0.59037800 0.90962200 0.59037800 1 Si Si19 1 0.59366200 0.91226800 0.06568200 1 Ag Ag20 1 0.08303300 0.41696700 0.08303300 1 Ag Ag21 1 0.16696700 0.83303300 0.16696700 1 Ag Ag22 1 0.41696700 0.08303300 0.41696700 1 Ag Ag23 1 0.83303300 0.16696700 0.83303300 1 " 505611,mp-505611,False,0.17976113597222287,-1.5130197610648142,1999,"# generated using pymatgen data_Sr2Cu2Ni(SO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.73630418 _cell_length_b 9.73630418 _cell_length_c 9.73630418 _cell_angle_alpha 157.02310622 _cell_angle_beta 157.02310622 _cell_angle_gamma 32.71972931 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu2Ni(SO)2 _chemical_formula_sum 'Sr2 Cu2 Ni1 S2 O2' _cell_volume 140.52121868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.59154900 0.59154900 0.00000000 1 Sr Sr1 1 0.40845100 0.40845100 0.00000000 1 Cu Cu2 1 0.75000000 0.25000000 0.50000000 1 Cu Cu3 1 0.25000000 0.75000000 0.50000000 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 S S5 1 0.82614700 0.82614700 0.00000000 1 S S6 1 0.17385300 0.17385300 0.00000000 1 O O7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.50000000 0.00000000 0.50000000 1 " 5416,mp-5416,False,0.0,-1.8016063338245332,1999,"# generated using pymatgen data_Na2SeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.12492100 _cell_length_b 4.96247900 _cell_length_c 7.02167775 _cell_angle_alpha 89.94927026 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2SeO3 _chemical_formula_sum 'Na8 Se4 O12' _cell_volume 352.80200892 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.41395000 0.26211100 0.85197600 1 Na Na1 1 0.24324400 0.75678300 0.09284200 1 Na Na2 1 0.25675600 0.75678300 0.59284200 1 Na Na3 1 0.75675600 0.24321700 0.90715800 1 Na Na4 1 0.58605000 0.73788900 0.14802400 1 Na Na5 1 0.08605000 0.26211100 0.35197600 1 Na Na6 1 0.91395000 0.73788900 0.64802400 1 Na Na7 1 0.74324400 0.24321700 0.40715800 1 Se Se8 1 0.91415900 0.78321700 0.19043100 1 Se Se9 1 0.41415900 0.21678300 0.30956900 1 Se Se10 1 0.08584100 0.21678300 0.80956900 1 Se Se11 1 0.58584100 0.78321700 0.69043100 1 O O12 1 0.60066000 0.12884000 0.66562300 1 O O13 1 0.10066000 0.87116000 0.83437700 1 O O14 1 0.39934000 0.87116000 0.33437700 1 O O15 1 0.89934000 0.12884000 0.16562300 1 O O16 1 0.71155200 0.72044500 0.85429600 1 O O17 1 0.21155200 0.27955500 0.64570400 1 O O18 1 0.28844800 0.27955500 0.14570400 1 O O19 1 0.78844800 0.72044500 0.35429600 1 O O20 1 0.44374400 0.75357600 0.82908100 1 O O21 1 0.05625600 0.75357600 0.32908100 1 O O22 1 0.55625600 0.24642400 0.17091900 1 O O23 1 0.94374400 0.24642400 0.67091900 1 " 1192202,mp-1192202,False,0.13295865750000324,-2.485021910416666,1999,"# generated using pymatgen data_DyCO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88037200 _cell_length_b 7.13525100 _cell_length_c 8.74183700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCO4 _chemical_formula_sum 'Dy4 C4 O16' _cell_volume 304.41418541 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.02601900 0.87853900 0.34027400 1 Dy Dy1 1 0.47398100 0.12146100 0.84027400 1 Dy Dy2 1 0.97398100 0.37853900 0.15972600 1 Dy Dy3 1 0.52601900 0.62146100 0.65972600 1 C C4 1 0.00723200 0.95214200 0.67353700 1 C C5 1 0.49276800 0.04785800 0.17353700 1 C C6 1 0.99276800 0.45214200 0.82646300 1 C C7 1 0.50723200 0.54785800 0.32646300 1 O O8 1 0.96786700 0.69223100 0.14094000 1 O O9 1 0.53213300 0.30776900 0.64094000 1 O O10 1 0.03213300 0.19223100 0.35906000 1 O O11 1 0.46786700 0.80776900 0.85906000 1 O O12 1 0.54004700 0.94959900 0.29236100 1 O O13 1 0.95995300 0.05040100 0.79236100 1 O O14 1 0.45995300 0.44959900 0.20763900 1 O O15 1 0.04004700 0.55040100 0.70763900 1 O O16 1 0.76235300 0.57616300 0.36844900 1 O O17 1 0.73764700 0.42383700 0.86844900 1 O O18 1 0.23764700 0.07616300 0.13155100 1 O O19 1 0.26235300 0.92383700 0.63155100 1 O O20 1 0.31664800 0.61662100 0.41337600 1 O O21 1 0.18335200 0.38337900 0.91337600 1 O O22 1 0.68335200 0.11662100 0.08662400 1 O O23 1 0.81664800 0.88337900 0.58662400 1 " 20070,mp-20070,False,0.010328018333334299,-0.6812046361111115,1999,"# generated using pymatgen data_GdTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36609802 _cell_length_b 8.36609802 _cell_length_c 8.36609802 _cell_angle_alpha 151.79462019 _cell_angle_beta 151.79462019 _cell_angle_gamma 40.31330132 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdTiGe _chemical_formula_sum 'Gd2 Ti2 Ge2' _cell_volume 130.54223983 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.67543400 0.67543400 0.00000000 1 Gd Gd1 1 0.32456600 0.32456600 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.11959400 0.11959400 0.00000000 1 Ge Ge5 1 0.88040600 0.88040600 0.00000000 1 " 20079,mp-20079,False,0.00245447299999757,-2.1732139935,1999,"# generated using pymatgen data_CaPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76038300 _cell_length_b 5.98177800 _cell_length_c 8.27381400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPbO3 _chemical_formula_sum 'Ca4 Pb4 O12' _cell_volume 285.09355839 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.98418500 0.05866200 0.25000000 1 Ca Ca1 1 0.48418500 0.44133800 0.75000000 1 Ca Ca2 1 0.51581500 0.55866200 0.25000000 1 Ca Ca3 1 0.01581500 0.94133800 0.75000000 1 Pb Pb4 1 0.50000000 0.00000000 0.00000000 1 Pb Pb5 1 0.00000000 0.50000000 0.00000000 1 Pb Pb6 1 0.00000000 0.50000000 0.50000000 1 Pb Pb7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.68871400 0.30660700 0.43275000 1 O O9 1 0.18871400 0.19339300 0.56725000 1 O O10 1 0.81128600 0.80660700 0.06725000 1 O O11 1 0.31128600 0.69339300 0.93275000 1 O O12 1 0.31128600 0.69339300 0.56725000 1 O O13 1 0.81128600 0.80660700 0.43275000 1 O O14 1 0.18871400 0.19339300 0.93275000 1 O O15 1 0.68871400 0.30660700 0.06725000 1 O O16 1 0.12841800 0.43680200 0.25000000 1 O O17 1 0.62841800 0.06319800 0.75000000 1 O O18 1 0.37158200 0.93680200 0.25000000 1 O O19 1 0.87158200 0.56319800 0.75000000 1 " 20082,mp-20082,False,0.0,-0.6894899181818178,1999,"# generated using pymatgen data_Yb(As2Rh3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29181969 _cell_length_b 7.29181969 _cell_length_c 3.80897400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999717 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(As2Rh3)2 _chemical_formula_sum 'Yb1 As4 Rh6' _cell_volume 175.39228822 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.81173500 0.62346900 0.50000000 1 As As2 1 0.33333300 0.66666700 0.00000000 1 As As3 1 0.37653100 0.18826500 0.50000000 1 As As4 1 0.81173500 0.18826500 0.50000000 1 Rh Rh5 1 0.53495000 0.06990000 0.00000000 1 Rh Rh6 1 0.60200800 0.80100400 0.50000000 1 Rh Rh7 1 0.19899600 0.39799200 0.50000000 1 Rh Rh8 1 0.53495000 0.46505000 0.00000000 1 Rh Rh9 1 0.19899600 0.80100400 0.50000000 1 Rh Rh10 1 0.93010000 0.46505000 0.00000000 1 " 20090,mp-20090,False,0.0,-2.5053522169999995,1999,"# generated using pymatgen data_PrCoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48505600 _cell_length_b 5.52260500 _cell_length_c 7.72137200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrCoO3 _chemical_formula_sum 'Pr4 Co4 O12' _cell_volume 233.89423852 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.01023700 0.95750200 0.75000000 1 Pr Pr1 1 0.48976300 0.45750200 0.75000000 1 Pr Pr2 1 0.51023700 0.54249800 0.25000000 1 Pr Pr3 1 0.98976300 0.04249800 0.25000000 1 Co Co4 1 0.50000000 0.00000000 0.50000000 1 Co Co5 1 0.00000000 0.50000000 0.00000000 1 Co Co6 1 0.00000000 0.50000000 0.50000000 1 Co Co7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.71816700 0.28256400 0.45943400 1 O O9 1 0.78183300 0.78256400 0.04056600 1 O O10 1 0.21816700 0.21743600 0.54056600 1 O O11 1 0.28183300 0.71743600 0.95943400 1 O O12 1 0.28183300 0.71743600 0.54056600 1 O O13 1 0.21816700 0.21743600 0.95943400 1 O O14 1 0.78183300 0.78256400 0.45943400 1 O O15 1 0.71816700 0.28256400 0.04056600 1 O O16 1 0.07582900 0.48851200 0.25000000 1 O O17 1 0.42417100 0.98851200 0.25000000 1 O O18 1 0.57582900 0.01148800 0.75000000 1 O O19 1 0.92417100 0.51148800 0.75000000 1 " 554370,mp-554370,False,0.022179563333332375,-1.6108357879398154,1999,"# generated using pymatgen data_TiSCl6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63209610 _cell_length_b 8.18878012 _cell_length_c 11.22515084 _cell_angle_alpha 108.50382913 _cell_angle_beta 91.38155732 _cell_angle_gamma 113.71642498 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSCl6O _chemical_formula_sum 'Ti2 S2 Cl12 O2' _cell_volume 521.13700420 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.93041900 0.76716500 0.85758700 1 Ti Ti1 1 0.06958100 0.23283500 0.14241300 1 S S2 1 0.35453000 0.02355800 0.29993300 1 S S3 1 0.64547000 0.97644200 0.70006700 1 Cl Cl4 1 0.61226100 0.50131400 0.80763100 1 Cl Cl5 1 0.06075900 0.82617500 0.32686600 1 Cl Cl6 1 0.45321900 0.22903400 0.48341500 1 Cl Cl7 1 0.80527000 0.89094000 0.06008300 1 Cl Cl8 1 0.54678100 0.77096600 0.51658500 1 Cl Cl9 1 0.96582300 0.26544900 0.33315300 1 Cl Cl10 1 0.38773900 0.49868600 0.19236900 1 Cl Cl11 1 0.03417700 0.73455100 0.66684700 1 Cl Cl12 1 0.19473000 0.10906000 0.93991700 1 Cl Cl13 1 0.84223400 0.31934500 0.06109600 1 Cl Cl14 1 0.93924100 0.17382500 0.67313400 1 Cl Cl15 1 0.15776600 0.68065500 0.93890400 1 O O16 1 0.70360300 0.89479400 0.78677100 1 O O17 1 0.29639700 0.10520600 0.21322900 1 " 1079723,mp-1079723,False,1.9236040875192306,1.1266172829999999,1999,"# generated using pymatgen data_Mg(IN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07888600 _cell_length_b 6.16922100 _cell_length_c 12.18319200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(IN)2 _chemical_formula_sum 'Mg2 I4 N4' _cell_volume 306.57235091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.50000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 I I2 1 0.50000000 0.77303300 0.11805400 1 I I3 1 0.50000000 0.22696700 0.88194600 1 I I4 1 0.50000000 0.27303300 0.38194600 1 I I5 1 0.50000000 0.72696700 0.61805400 1 N N6 1 0.00000000 0.75986200 0.37027700 1 N N7 1 0.00000000 0.24013800 0.62972300 1 N N8 1 0.00000000 0.25986200 0.12972300 1 N N9 1 0.00000000 0.74013800 0.87027700 1 " 570687,mp-570687,False,0.011275012500002735,-0.7226033858333332,1999,"# generated using pymatgen data_AgCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00304700 _cell_length_b 3.92687900 _cell_length_c 5.59941886 _cell_angle_alpha 84.37175114 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgCl _chemical_formula_sum 'Ag2 Cl2' _cell_volume 87.59563003 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.25000000 0.18401900 0.78191900 1 Ag Ag1 1 0.75000000 0.81598100 0.21808100 1 Cl Cl2 1 0.75000000 0.70765800 0.73743600 1 Cl Cl3 1 0.25000000 0.29234200 0.26256400 1 " 570595,mp-570595,False,0.0,-0.602254348000001,1999,"# generated using pymatgen data_DySiRu2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88487901 _cell_length_b 5.88487901 _cell_length_c 7.16159800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.22039219 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySiRu2C _chemical_formula_sum 'Dy2 Si2 Ru4 C2' _cell_volume 151.94285805 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.95249600 0.04750400 0.75000000 1 Dy Dy1 1 0.04750400 0.95249600 0.25000000 1 Si Si2 1 0.76896900 0.23103100 0.25000000 1 Si Si3 1 0.23103100 0.76896900 0.75000000 1 Ru Ru4 1 0.66390500 0.33609500 0.94305000 1 Ru Ru5 1 0.66390500 0.33609500 0.55695000 1 Ru Ru6 1 0.33609500 0.66390500 0.05695000 1 Ru Ru7 1 0.33609500 0.66390500 0.44305000 1 C C8 1 0.50000000 0.50000000 0.00000000 1 C C9 1 0.50000000 0.50000000 0.50000000 1 " 570593,mp-570593,False,0.0,-0.5314020754079856,1999,"# generated using pymatgen data_RbAg2(AsSe2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82250200 _cell_length_b 10.16758800 _cell_length_c 20.30996440 _cell_angle_alpha 60.24932909 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAg2(AsSe2)3 _chemical_formula_sum 'Rb4 Ag8 As12 Se24' _cell_volume 1402.45542503 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.17511500 0.16103800 0.83237700 1 Rb Rb1 1 0.82488500 0.83896200 0.16762300 1 Rb Rb2 1 0.32488500 0.16103800 0.33237700 1 Rb Rb3 1 0.67511500 0.83896200 0.66762300 1 Ag Ag4 1 0.46164000 0.45215300 0.08077800 1 Ag Ag5 1 0.48497900 0.35022500 0.49931000 1 Ag Ag6 1 0.98497900 0.64977500 0.00069000 1 Ag Ag7 1 0.53836000 0.54784700 0.91922200 1 Ag Ag8 1 0.96164000 0.54784700 0.41922200 1 Ag Ag9 1 0.51502100 0.64977500 0.50069000 1 Ag Ag10 1 0.01502100 0.35022500 0.99931000 1 Ag Ag11 1 0.03836000 0.45215300 0.58077800 1 As As12 1 0.84953900 0.95351000 0.35338000 1 As As13 1 0.36966200 0.65340500 0.27677500 1 As As14 1 0.61832400 0.21341200 0.91858700 1 As As15 1 0.11832400 0.78658800 0.58141300 1 As As16 1 0.15046100 0.04649000 0.64662000 1 As As17 1 0.88167600 0.21341200 0.41858700 1 As As18 1 0.65046100 0.95351000 0.85338000 1 As As19 1 0.86966200 0.34659500 0.22322500 1 As As20 1 0.38167600 0.78658800 0.08141300 1 As As21 1 0.34953900 0.04649000 0.14662000 1 As As22 1 0.13033800 0.65340500 0.77677500 1 As As23 1 0.63033800 0.34659500 0.72322500 1 Se Se24 1 0.24964600 0.45371500 0.89204300 1 Se Se25 1 0.25035400 0.45371500 0.39204300 1 Se Se26 1 0.80311400 0.13402800 0.73562600 1 Se Se27 1 0.30311400 0.86597200 0.76437400 1 Se Se28 1 0.72036800 0.40978500 0.31097100 1 Se Se29 1 0.27963200 0.59021500 0.68902900 1 Se Se30 1 0.30456000 0.73330700 0.98276700 1 Se Se31 1 0.70225800 0.73183300 0.37196700 1 Se Se32 1 0.77963200 0.40978500 0.81097100 1 Se Se33 1 0.29774200 0.26816700 0.62803300 1 Se Se34 1 0.20225800 0.26816700 0.12803300 1 Se Se35 1 0.80456000 0.26669300 0.51723300 1 Se Se36 1 0.79774200 0.73183300 0.87196700 1 Se Se37 1 0.69688600 0.13402800 0.23562600 1 Se Se38 1 0.20377400 0.01256900 0.04865300 1 Se Se39 1 0.79622600 0.98743100 0.95134700 1 Se Se40 1 0.29622600 0.01256900 0.54865300 1 Se Se41 1 0.69544000 0.26669300 0.01723300 1 Se Se42 1 0.22036800 0.59021500 0.18902900 1 Se Se43 1 0.70377400 0.98743100 0.45134700 1 Se Se44 1 0.19544000 0.73330700 0.48276700 1 Se Se45 1 0.74964600 0.54628500 0.60795700 1 Se Se46 1 0.19688600 0.86597200 0.26437400 1 Se Se47 1 0.75035400 0.54628500 0.10795700 1 " 1200351,mp-1200351,False,0.06165274853820879,-2.398929618488373,1999,"# generated using pymatgen data_B12Pb6O25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90187930 _cell_length_b 8.90187930 _cell_length_c 8.90188015 _cell_angle_alpha 81.52354667 _cell_angle_beta 81.52354667 _cell_angle_gamma 81.52354442 _symmetry_Int_Tables_number 1 _chemical_formula_structural B12Pb6O25 _chemical_formula_sum 'B12 Pb6 O25' _cell_volume 684.37053674 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.50000000 0.73038200 0.26961800 1 B B1 1 0.26961800 0.50000000 0.73038200 1 B B2 1 0.73038200 0.26961800 0.50000000 1 B B3 1 0.26961800 0.73038200 0.50000000 1 B B4 1 0.50000000 0.26961800 0.73038200 1 B B5 1 0.73038200 0.50000000 0.26961800 1 B B6 1 0.39281700 0.39281700 0.96594300 1 B B7 1 0.96594300 0.39281700 0.39281700 1 B B8 1 0.39281700 0.96594300 0.39281700 1 B B9 1 0.60718300 0.60718300 0.03405700 1 B B10 1 0.03405700 0.60718300 0.60718300 1 B B11 1 0.60718300 0.03405700 0.60718300 1 Pb Pb12 1 0.58458300 0.20244800 0.20244800 1 Pb Pb13 1 0.20244800 0.58458300 0.20244800 1 Pb Pb14 1 0.20244800 0.20244800 0.58458300 1 Pb Pb15 1 0.41541700 0.79755200 0.79755200 1 Pb Pb16 1 0.79755200 0.41541700 0.79755200 1 Pb Pb17 1 0.79755200 0.79755200 0.41541700 1 O O18 1 0.28824000 0.49914400 0.89358100 1 O O19 1 0.89358100 0.28824000 0.49914400 1 O O20 1 0.49914400 0.89358100 0.28824000 1 O O21 1 0.89358100 0.49914400 0.28824000 1 O O22 1 0.28824000 0.89358100 0.49914400 1 O O23 1 0.49914400 0.28824000 0.89358100 1 O O24 1 0.71176000 0.50085600 0.10641900 1 O O25 1 0.10641900 0.71176000 0.50085600 1 O O26 1 0.50085600 0.10641900 0.71176000 1 O O27 1 0.10641900 0.50085600 0.71176000 1 O O28 1 0.71176000 0.10641900 0.50085600 1 O O29 1 0.50085600 0.71176000 0.10641900 1 O O30 1 0.31940400 0.64611000 0.64611000 1 O O31 1 0.64611000 0.31940400 0.64611000 1 O O32 1 0.64611000 0.64611000 0.31940400 1 O O33 1 0.68059600 0.35389000 0.35389000 1 O O34 1 0.35389000 0.68059600 0.35389000 1 O O35 1 0.35389000 0.35389000 0.68059600 1 O O36 1 0.39181600 0.39181600 0.12161800 1 O O37 1 0.12161800 0.39181600 0.39181600 1 O O38 1 0.39181600 0.12161800 0.39181600 1 O O39 1 0.60818400 0.60818400 0.87838200 1 O O40 1 0.87838200 0.60818400 0.60818400 1 O O41 1 0.60818400 0.87838200 0.60818400 1 O O42 1 0.50000000 0.50000000 0.50000000 1 " 505751,mp-505751,False,0.0,-1.9017216696238244,1999,"# generated using pymatgen data_Mn2In2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98776710 _cell_length_b 6.98777346 _cell_length_c 6.98776922 _cell_angle_alpha 59.99971212 _cell_angle_beta 59.99978242 _cell_angle_gamma 59.99978242 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2In2O7 _chemical_formula_sum 'Mn4 In4 O14' _cell_volume 241.26727600 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000200 0.99999600 0.49999900 1 Mn Mn1 1 0.99999700 0.50000300 0.00000100 1 Mn Mn2 1 0.50000200 0.00000200 0.99999800 1 Mn Mn3 1 0.00000200 0.99999800 0.00000200 1 In In4 1 0.50000000 0.50000000 0.00000000 1 In In5 1 0.50000000 0.00000000 0.50000000 1 In In6 1 0.00000000 0.50000000 0.50000000 1 In In7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.33184900 0.91815100 0.91815100 1 O O9 1 0.91815000 0.33185000 0.33184900 1 O O10 1 0.91815100 0.33184900 0.91815100 1 O O11 1 0.33184900 0.91815100 0.33184900 1 O O12 1 0.91815100 0.91815100 0.33184900 1 O O13 1 0.33184900 0.33184900 0.91815100 1 O O14 1 0.66815000 0.08184900 0.08184900 1 O O15 1 0.08184900 0.66815100 0.66815100 1 O O16 1 0.08184900 0.66815100 0.08184900 1 O O17 1 0.66815000 0.08184900 0.66815100 1 O O18 1 0.08184900 0.08184900 0.66815100 1 O O19 1 0.66815100 0.66815000 0.08184900 1 O O20 1 0.37500000 0.37500000 0.37500000 1 O O21 1 0.62500000 0.62500000 0.62500000 1 " 559405,mp-559405,False,0.0,-1.317338620208334,1999,"# generated using pymatgen data_RbU2SbS8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86094968 _cell_length_b 6.86094968 _cell_length_c 7.82768948 _cell_angle_alpha 81.39369564 _cell_angle_beta 81.39369564 _cell_angle_gamma 109.12000699 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbU2SbS8 _chemical_formula_sum 'Rb1 U2 Sb1 S8' _cell_volume 336.34985879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.54143300 0.54143300 0.83982800 1 U U1 1 0.42350600 0.92301000 0.30663800 1 U U2 1 0.92301000 0.42350600 0.30663800 1 Sb Sb3 1 0.99184500 0.99184500 0.03271200 1 S S4 1 0.21612300 0.51574600 0.52446400 1 S S5 1 0.70260300 0.03226700 0.53319600 1 S S6 1 0.74441200 0.22697200 0.06159000 1 S S7 1 0.69611000 0.69611000 0.23174400 1 S S8 1 0.03226700 0.70260300 0.53319600 1 S S9 1 0.18927200 0.18927200 0.22863800 1 S S10 1 0.51574600 0.21612300 0.52446400 1 S S11 1 0.22697200 0.74441200 0.06159000 1 " 505610,mp-505610,False,0.05555324486842128,-1.626845751842105,1999,"# generated using pymatgen data_CeP3H8O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23863900 _cell_length_b 8.08033531 _cell_length_c 9.04428546 _cell_angle_alpha 110.74993664 _cell_angle_beta 97.57883586 _cell_angle_gamma 104.93029721 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeP3H8O7 _chemical_formula_sum 'Ce2 P6 H16 O14' _cell_volume 463.18246526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.34642400 0.18777500 0.13232300 1 Ce Ce1 1 0.65357600 0.81222500 0.86767700 1 P P2 1 0.85213400 0.18604200 0.26641700 1 P P3 1 0.14786600 0.81395800 0.73358300 1 P P4 1 0.03165900 0.78161200 0.18935700 1 P P5 1 0.96834100 0.21838800 0.81064300 1 P P6 1 0.46965500 0.31098600 0.58605000 1 P P7 1 0.53034500 0.68901400 0.41395000 1 H H8 1 0.86752600 0.37767300 0.32344000 1 H H9 1 0.13247400 0.62232700 0.67656000 1 H H10 1 0.84953300 0.14625800 0.40698900 1 H H11 1 0.15046700 0.85374200 0.59301100 1 H H12 1 0.04847900 0.61701800 0.20475100 1 H H13 1 0.95152100 0.38298200 0.79524900 1 H H14 1 0.04024200 0.90112800 0.35124200 1 H H15 1 0.95975800 0.09887200 0.64875800 1 H H16 1 0.46393000 0.15317000 0.62280400 1 H H17 1 0.53607000 0.84683000 0.37719600 1 H H18 1 0.27589200 0.32118700 0.58342200 1 H H19 1 0.72410800 0.67881300 0.41657800 1 H H20 1 0.68034700 0.28359000 0.97083000 1 H H21 1 0.31965300 0.71641000 0.02917000 1 H H22 1 0.66805200 0.49086900 0.04835200 1 H H23 1 0.33194800 0.50913100 0.95164800 1 O O24 1 0.03515800 0.15992000 0.20968300 1 O O25 1 0.96484200 0.84008000 0.79031700 1 O O26 1 0.65485200 0.06744900 0.14026900 1 O O27 1 0.34514800 0.93255100 0.85973100 1 O O28 1 0.21590500 0.86782300 0.14186800 1 O O29 1 0.78409500 0.13217700 0.85813200 1 O O30 1 0.82845800 0.73187200 0.08058000 1 O O31 1 0.17154200 0.26812800 0.91942000 1 O O32 1 0.61631400 0.48315400 0.72659200 1 O O33 1 0.38368600 0.51684600 0.27340800 1 O O34 1 0.50125800 0.26782200 0.41481000 1 O O35 1 0.49874200 0.73217800 0.58519000 1 O O36 1 0.62224900 0.36495200 0.04872800 1 O O37 1 0.37775100 0.63504800 0.95127200 1 " 10102,mp-10102,False,0.3801021588750002,0.3539887450833339,1999,"# generated using pymatgen data_KAgC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33670900 _cell_length_b 4.33670900 _cell_length_c 5.34355000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAgC2 _chemical_formula_sum 'K1 Ag1 C2' _cell_volume 100.49638505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.00000000 0.00000000 0.61690700 1 C C3 1 0.00000000 0.00000000 0.38309300 1 " 10289,mp-10289,False,0.0,-0.3319165896666661,1999,"# generated using pymatgen data_Ca(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31353303 _cell_length_b 5.31353303 _cell_length_c 5.31353303 _cell_angle_alpha 119.35041708 _cell_angle_beta 119.35041708 _cell_angle_gamma 91.12884178 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(BC)2 _chemical_formula_sum 'Ca2 B4 C4' _cell_volume 107.09944665 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.75000000 0.00000000 1 Ca Ca1 1 0.25000000 0.25000000 0.00000000 1 B B2 1 0.36106700 0.86106700 0.22213300 1 B B3 1 0.86106700 0.63893300 0.50000000 1 B B4 1 0.13893300 0.36106700 0.50000000 1 B B5 1 0.63893300 0.13893300 0.77786700 1 C C6 1 0.65930100 0.84069900 0.50000000 1 C C7 1 0.15930100 0.65930100 0.81860100 1 C C8 1 0.34069900 0.15930100 0.50000000 1 C C9 1 0.84069900 0.34069900 0.18139900 1 " 10288,mp-10288,False,0.0,-1.5618385470312504,1999,"# generated using pymatgen data_LaCuTeS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78923100 _cell_length_b 6.49873900 _cell_length_c 7.52291503 _cell_angle_alpha 85.47923580 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCuTeS _chemical_formula_sum 'La4 Cu4 Te4 S4' _cell_volume 379.62654071 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.52802200 0.35697900 0.27529300 1 La La1 1 0.02802200 0.64302100 0.22470700 1 La La2 1 0.47197800 0.64302100 0.72470700 1 La La3 1 0.97197800 0.35697900 0.77529300 1 Cu Cu4 1 0.34214000 0.07019700 0.95830100 1 Cu Cu5 1 0.15786000 0.07019700 0.45830100 1 Cu Cu6 1 0.65786000 0.92980300 0.04169900 1 Cu Cu7 1 0.84214000 0.92980300 0.54169900 1 Te Te8 1 0.89349000 0.12291700 0.22141200 1 Te Te9 1 0.39349000 0.87708300 0.27858800 1 Te Te10 1 0.60651000 0.12291700 0.72141200 1 Te Te11 1 0.10651000 0.87708300 0.77858800 1 S S12 1 0.72860000 0.59245200 0.99985400 1 S S13 1 0.22860000 0.40754800 0.50014600 1 S S14 1 0.77140000 0.59245200 0.49985400 1 S S15 1 0.27140000 0.40754800 0.00014600 1 " 10287,mp-10287,False,0.057081165625000096,-0.6729771713577586,1999,"# generated using pymatgen data_RbMnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01144970 _cell_length_b 8.01144970 _cell_length_c 8.01144970 _cell_angle_alpha 148.17027626 _cell_angle_beta 148.17027626 _cell_angle_gamma 45.63406642 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMnTe2 _chemical_formula_sum 'Rb1 Mn1 Te2' _cell_volume 142.55020968 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.75000000 0.25000000 0.50000000 1 Te Te2 1 0.34999500 0.34999500 0.00000000 1 Te Te3 1 0.65000500 0.65000500 0.00000000 1 " 10286,mp-10286,False,0.07865227687500109,-0.6745983027327584,1999,"# generated using pymatgen data_KMnTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77665383 _cell_length_b 7.77665383 _cell_length_c 7.77665383 _cell_angle_alpha 147.57904260 _cell_angle_beta 147.57904260 _cell_angle_gamma 46.50717345 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMnTe2 _chemical_formula_sum 'K1 Mn1 Te2' _cell_volume 134.70097964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.75000000 0.25000000 0.50000000 1 Te Te2 1 0.35544700 0.35544700 0.00000000 1 Te Te3 1 0.64455300 0.64455300 0.00000000 1 " 10284,mp-10284,False,0.02434454200000058,-0.6465678813333333,1999,"# generated using pymatgen data_YSi3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.70575100 _cell_length_b 10.70575100 _cell_length_c 3.95879700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 158.79045365 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSi3Ni _chemical_formula_sum 'Y2 Si6 Ni2' _cell_volume 164.15040114 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.33104600 0.66895400 0.50000000 1 Y Y1 1 0.66895400 0.33104600 0.50000000 1 Si Si2 1 0.44401000 0.55599000 0.00000000 1 Si Si3 1 0.55599000 0.44401000 0.00000000 1 Si Si4 1 0.21780400 0.78219600 0.00000000 1 Si Si5 1 0.78219600 0.21780400 0.00000000 1 Si Si6 1 0.94402700 0.05597300 0.50000000 1 Si Si7 1 0.05597300 0.94402700 0.50000000 1 Ni Ni8 1 0.11000400 0.88999600 0.00000000 1 Ni Ni9 1 0.88999600 0.11000400 0.00000000 1 " 10283,mp-10283,False,0.03730177299999937,-0.633539863,1999,"# generated using pymatgen data_SmSi3Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.78677635 _cell_length_b 10.78677635 _cell_length_c 4.01434600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 158.75783830 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmSi3Ni _chemical_formula_sum 'Sm2 Si6 Ni2' _cell_volume 169.23068407 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.66852000 0.33148000 0.50000000 1 Sm Sm1 1 0.33148000 0.66852000 0.50000000 1 Si Si2 1 0.55559200 0.44440800 0.00000000 1 Si Si3 1 0.44440800 0.55559200 0.00000000 1 Si Si4 1 0.78238900 0.21761100 0.00000000 1 Si Si5 1 0.21761100 0.78238900 0.00000000 1 Si Si6 1 0.05562400 0.94437600 0.50000000 1 Si Si7 1 0.94437600 0.05562400 0.50000000 1 Ni Ni8 1 0.89108400 0.10891600 0.00000000 1 Ni Ni9 1 0.10891600 0.89108400 0.00000000 1 " 10232,mp-10232,False,0.1346675484999995,-0.7720500547925644,1999,"# generated using pymatgen data_NaMnSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02575740 _cell_length_b 4.02575740 _cell_length_c 7.23413700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999007 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMnSe2 _chemical_formula_sum 'Na1 Mn1 Se2' _cell_volume 101.53425890 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.22711900 1 Mn Mn1 1 0.33333300 0.66666700 0.66561700 1 Se Se2 1 0.33333300 0.66666700 0.98288200 1 Se Se3 1 0.66666700 0.33333300 0.52348200 1 " 10231,mp-10231,False,0.10968226382352952,-0.8058059664879673,1999,"# generated using pymatgen data_LiMnSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99342209 _cell_length_b 3.99342209 _cell_length_c 6.57119100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000143 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnSe2 _chemical_formula_sum 'Li1 Mn1 Se2' _cell_volume 90.75386867 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.17730000 1 Mn Mn1 1 0.33333300 0.66666700 0.65835400 1 Se Se2 1 0.33333300 0.66666700 0.00940500 1 Se Se3 1 0.66666700 0.33333300 0.50674100 1 " 20918,mp-20918,False,0.0,-0.6404916977777771,1999,"# generated using pymatgen data_ErTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01434000 _cell_length_b 4.01434000 _cell_length_c 7.51687800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErTiSi _chemical_formula_sum 'Er2 Ti2 Si2' _cell_volume 121.13392998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.50000000 0.34370900 1 Er Er1 1 0.50000000 0.00000000 0.65629100 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.75885000 1 Si Si5 1 0.50000000 0.00000000 0.24115000 1 " 505483,mp-505483,False,0.0,-1.1056256800000004,1999,"# generated using pymatgen data_SmGePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45630400 _cell_length_b 7.66142800 _cell_length_c 14.44398200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmGePt _chemical_formula_sum 'Sm8 Ge8 Pt8' _cell_volume 493.14141044 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.79081500 0.74789500 1 Sm Sm1 1 0.00000000 0.20918500 0.75210500 1 Sm Sm2 1 0.50000000 0.79081500 0.25210500 1 Sm Sm3 1 0.00000000 0.20918500 0.24789500 1 Sm Sm4 1 0.50000000 0.70780300 0.00000000 1 Sm Sm5 1 0.00000000 0.29219700 0.50000000 1 Sm Sm6 1 0.50000000 0.70488700 0.50000000 1 Sm Sm7 1 0.00000000 0.29511300 0.00000000 1 Ge Ge8 1 0.50000000 0.41061600 0.64911200 1 Ge Ge9 1 0.00000000 0.58938400 0.85088800 1 Ge Ge10 1 0.50000000 0.41061600 0.35088800 1 Ge Ge11 1 0.00000000 0.58938400 0.14911200 1 Ge Ge12 1 0.50000000 0.08880000 0.09533200 1 Ge Ge13 1 0.00000000 0.91120000 0.40466800 1 Ge Ge14 1 0.50000000 0.08880000 0.90466800 1 Ge Ge15 1 0.00000000 0.91120000 0.59533200 1 Pt Pt16 1 0.50000000 0.07954300 0.60859700 1 Pt Pt17 1 0.00000000 0.92045700 0.89140300 1 Pt Pt18 1 0.50000000 0.07954300 0.39140300 1 Pt Pt19 1 0.00000000 0.92045700 0.10859700 1 Pt Pt20 1 0.50000000 0.41718200 0.15177500 1 Pt Pt21 1 0.00000000 0.58281800 0.34822500 1 Pt Pt22 1 0.50000000 0.41718200 0.84822500 1 Pt Pt23 1 0.00000000 0.58281800 0.65177500 1 " 505484,mp-505484,False,0.0,-1.0600312116666661,1999,"# generated using pymatgen data_PrGePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49812700 _cell_length_b 7.72444500 _cell_length_c 14.78016200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrGePt _chemical_formula_sum 'Pr8 Ge8 Pt8' _cell_volume 513.54463038 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.50000000 0.79140700 0.74735100 1 Pr Pr1 1 0.00000000 0.20859300 0.75264900 1 Pr Pr2 1 0.50000000 0.79140700 0.25264900 1 Pr Pr3 1 0.00000000 0.20859300 0.24735100 1 Pr Pr4 1 0.50000000 0.70817700 0.00000000 1 Pr Pr5 1 0.00000000 0.29182300 0.50000000 1 Pr Pr6 1 0.50000000 0.70436500 0.50000000 1 Pr Pr7 1 0.00000000 0.29563500 0.00000000 1 Ge Ge8 1 0.50000000 0.41105000 0.64979100 1 Ge Ge9 1 0.00000000 0.58895000 0.85020900 1 Ge Ge10 1 0.50000000 0.41105000 0.35020900 1 Ge Ge11 1 0.00000000 0.58895000 0.14979100 1 Ge Ge12 1 0.50000000 0.08782000 0.09438200 1 Ge Ge13 1 0.00000000 0.91218000 0.40561800 1 Ge Ge14 1 0.50000000 0.08782000 0.90561800 1 Ge Ge15 1 0.00000000 0.91218000 0.59438200 1 Pt Pt16 1 0.50000000 0.07993900 0.60866500 1 Pt Pt17 1 0.00000000 0.92006100 0.89133500 1 Pt Pt18 1 0.50000000 0.07993900 0.39133500 1 Pt Pt19 1 0.00000000 0.92006100 0.10866500 1 Pt Pt20 1 0.50000000 0.41743000 0.15161400 1 Pt Pt21 1 0.00000000 0.58257000 0.34838600 1 Pt Pt22 1 0.50000000 0.41743000 0.84838600 1 Pt Pt23 1 0.00000000 0.58257000 0.65161400 1 " 505607,mp-505607,False,0.01839757863636393,-0.618151405217803,1999,"# generated using pymatgen data_In2Ag2GeSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55430303 _cell_length_b 7.55430303 _cell_length_c 12.94660079 _cell_angle_alpha 73.37204861 _cell_angle_beta 73.37204861 _cell_angle_gamma 61.14518002 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2Ag2GeSe6 _chemical_formula_sum 'In4 Ag4 Ge2 Se12' _cell_volume 610.31520988 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.49840900 0.68303000 0.06432600 1 In In1 1 0.68303000 0.49840900 0.56432600 1 In In2 1 0.70520000 0.83373300 0.26212200 1 In In3 1 0.83373300 0.70520000 0.76212200 1 Ag Ag4 1 0.01707300 0.20113200 0.25545400 1 Ag Ag5 1 0.20113200 0.01707300 0.75545400 1 Ag Ag6 1 0.19800500 0.61497200 0.41879900 1 Ag Ag7 1 0.61497200 0.19800500 0.91879900 1 Ge Ge8 1 0.07062900 0.60295200 0.00526000 1 Ge Ge9 1 0.60295200 0.07062900 0.50526000 1 Se Se10 1 0.89009500 0.39921800 0.05353600 1 Se Se11 1 0.39921800 0.89009500 0.55353600 1 Se Se12 1 0.35677100 0.83781600 0.24822500 1 Se Se13 1 0.83781600 0.35677100 0.74822500 1 Se Se14 1 0.90018100 0.92528400 0.06196500 1 Se Se15 1 0.92528400 0.90018100 0.56196500 1 Se Se16 1 0.65121700 0.17442000 0.31252100 1 Se Se17 1 0.17442000 0.65121700 0.81252100 1 Se Se18 1 0.48692400 0.94731500 0.87571700 1 Se Se19 1 0.94731500 0.48692400 0.37571700 1 Se Se20 1 0.37034900 0.39947700 0.08697600 1 Se Se21 1 0.39947700 0.37034900 0.58697600 1 " 505492,mp-505492,False,0.007419091666666766,-2.60144631641954,1999,"# generated using pymatgen data_CsNiF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34991789 _cell_length_b 8.34991789 _cell_length_c 8.34991858 _cell_angle_alpha 43.78677003 _cell_angle_beta 43.78677003 _cell_angle_gamma 43.78677183 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNiF3 _chemical_formula_sum 'Cs3 Ni3 F9' _cell_volume 253.07704733 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Cs Cs1 1 0.21460300 0.21460300 0.21460300 1 Cs Cs2 1 0.78539700 0.78539700 0.78539700 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 Ni Ni4 1 0.37946600 0.37946600 0.37946600 1 Ni Ni5 1 0.62053400 0.62053400 0.62053400 1 F F6 1 0.50000000 0.50000000 0.00000000 1 F F7 1 0.50000000 0.00000000 0.50000000 1 F F8 1 0.00000000 0.50000000 0.50000000 1 F F9 1 0.27573600 0.70107200 0.70107200 1 F F10 1 0.70107200 0.70107200 0.27573600 1 F F11 1 0.70107200 0.27573600 0.70107200 1 F F12 1 0.29892800 0.72426400 0.29892800 1 F F13 1 0.72426400 0.29892800 0.29892800 1 F F14 1 0.29892800 0.29892800 0.72426400 1 " 505496,mp-505496,False,0.0,-0.6889120102777776,1999,"# generated using pymatgen data_RbP4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72653700 _cell_length_b 10.00555000 _cell_length_c 12.42463700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbP4N7 _chemical_formula_sum 'Rb4 P16 N28' _cell_volume 587.58099148 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.26754300 0.14610300 0.75000000 1 Rb Rb1 1 0.76754300 0.35389700 0.25000000 1 Rb Rb2 1 0.73245700 0.85389700 0.25000000 1 Rb Rb3 1 0.23245700 0.64610300 0.75000000 1 P P4 1 0.78722000 0.41146600 0.86997600 1 P P5 1 0.28722000 0.08853400 0.13002400 1 P P6 1 0.21278000 0.58853400 0.36997600 1 P P7 1 0.71278000 0.91146600 0.63002400 1 P P8 1 0.21278000 0.58853400 0.13002400 1 P P9 1 0.71278000 0.91146600 0.86997600 1 P P10 1 0.78722000 0.41146600 0.63002400 1 P P11 1 0.28722000 0.08853400 0.36997600 1 P P12 1 0.77772400 0.15731800 0.00031600 1 P P13 1 0.27772400 0.34268200 0.99968400 1 P P14 1 0.22227600 0.84268200 0.50031600 1 P P15 1 0.72227600 0.65731800 0.49968400 1 P P16 1 0.22227600 0.84268200 0.99968400 1 P P17 1 0.72227600 0.65731800 0.00031600 1 P P18 1 0.77772400 0.15731800 0.49968400 1 P P19 1 0.27772400 0.34268200 0.50031600 1 N N20 1 0.70220300 0.37334200 0.75000000 1 N N21 1 0.20220300 0.12665800 0.25000000 1 N N22 1 0.29779700 0.62665800 0.25000000 1 N N23 1 0.79779700 0.87334200 0.75000000 1 N N24 1 0.11679200 0.38330700 0.89274700 1 N N25 1 0.61679200 0.11669300 0.10725300 1 N N26 1 0.88320800 0.61669300 0.39274700 1 N N27 1 0.38320800 0.88330700 0.60725300 1 N N28 1 0.88320800 0.61669300 0.10725300 1 N N29 1 0.38320800 0.88330700 0.89274700 1 N N30 1 0.11679200 0.38330700 0.60725300 1 N N31 1 0.61679200 0.11669300 0.39274700 1 N N32 1 0.81385000 0.06013000 0.90027100 1 N N33 1 0.31385000 0.43987000 0.09972900 1 N N34 1 0.18615000 0.93987000 0.40027100 1 N N35 1 0.68615000 0.56013000 0.59972900 1 N N36 1 0.18615000 0.93987000 0.09972900 1 N N37 1 0.68615000 0.56013000 0.90027100 1 N N38 1 0.81385000 0.06013000 0.59972900 1 N N39 1 0.31385000 0.43987000 0.40027100 1 N N40 1 0.61491100 0.30043800 0.95645800 1 N N41 1 0.11491100 0.19956200 0.04354200 1 N N42 1 0.38508900 0.69956200 0.45645800 1 N N43 1 0.88508900 0.80043800 0.54354200 1 N N44 1 0.38508900 0.69956200 0.04354200 1 N N45 1 0.88508900 0.80043800 0.95645800 1 N N46 1 0.61491100 0.30043800 0.54354200 1 N N47 1 0.11491100 0.19956200 0.45645800 1 " 505498,mp-505498,False,0.6327680766071415,0.04108950744047694,1999,"# generated using pymatgen data_PH8BrN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.22314700 _cell_length_b 9.22314700 _cell_length_c 4.41487000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PH8BrN4 _chemical_formula_sum 'P2 H16 Br2 N8' _cell_volume 375.55727654 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00000000 0.50000000 0.50000000 1 P P1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.60768200 0.24023600 0.88070000 1 H H3 1 0.24023600 0.39231800 0.88070000 1 H H4 1 0.75976400 0.60768200 0.88070000 1 H H5 1 0.39231800 0.75976400 0.88070000 1 H H6 1 0.39231800 0.24023600 0.11930000 1 H H7 1 0.60768200 0.75976400 0.11930000 1 H H8 1 0.24023600 0.60768200 0.11930000 1 H H9 1 0.75976400 0.39231800 0.11930000 1 H H10 1 0.89231800 0.25976400 0.11930000 1 H H11 1 0.25976400 0.10768200 0.11930000 1 H H12 1 0.74023600 0.89231800 0.11930000 1 H H13 1 0.10768200 0.74023600 0.11930000 1 H H14 1 0.10768200 0.25976400 0.88070000 1 H H15 1 0.89231800 0.74023600 0.88070000 1 H H16 1 0.25976400 0.89231800 0.88070000 1 H H17 1 0.74023600 0.10768200 0.88070000 1 Br Br18 1 0.00000000 0.00000000 0.00000000 1 Br Br19 1 0.50000000 0.50000000 0.00000000 1 N N20 1 0.69716600 0.19716600 0.98587800 1 N N21 1 0.19716600 0.30283400 0.98587800 1 N N22 1 0.80283400 0.69716600 0.98587800 1 N N23 1 0.30283400 0.80283400 0.98587800 1 N N24 1 0.30283400 0.19716600 0.01412200 1 N N25 1 0.69716600 0.80283400 0.01412200 1 N N26 1 0.19716600 0.69716600 0.01412200 1 N N27 1 0.80283400 0.30283400 0.01412200 1 " 505499,mp-505499,False,0.0,-0.6733688780128211,1999,"# generated using pymatgen data_Ta4BTe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62254800 _cell_length_b 11.61534700 _cell_length_c 16.91439400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta4BTe8 _chemical_formula_sum 'Ta8 B2 Te16' _cell_volume 711.70952807 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.07286500 0.07087300 1 Ta Ta1 1 0.50000000 0.92713400 0.92912700 1 Ta Ta2 1 0.50000000 0.57286600 0.42912700 1 Ta Ta3 1 0.50000000 0.42713400 0.57087300 1 Ta Ta4 1 0.00000000 0.34285000 0.42483000 1 Ta Ta5 1 0.00000000 0.65715000 0.57517000 1 Ta Ta6 1 0.00000000 0.84285000 0.07517000 1 Ta Ta7 1 0.00000000 0.15715000 0.92483000 1 B B8 1 0.00000000 0.00000000 0.00000000 1 B B9 1 0.00000000 0.50000000 0.50000000 1 Te Te10 1 0.50000000 0.30003700 0.00567200 1 Te Te11 1 0.50000000 0.69996300 0.99432800 1 Te Te12 1 0.50000000 0.80003700 0.49432800 1 Te Te13 1 0.50000000 0.19996300 0.50567200 1 Te Te14 1 0.50000000 0.41136300 0.30825000 1 Te Te15 1 0.50000000 0.58863700 0.69175000 1 Te Te16 1 0.50000000 0.91136300 0.19175000 1 Te Te17 1 0.50000000 0.08863700 0.80825000 1 Te Te18 1 0.00000000 0.12784100 0.32883000 1 Te Te19 1 0.00000000 0.87215900 0.67117000 1 Te Te20 1 0.00000000 0.62784100 0.17117000 1 Te Te21 1 0.00000000 0.37215900 0.82883000 1 Te Te22 1 0.00000000 0.20278000 0.17083500 1 Te Te23 1 0.00000000 0.79722000 0.82916500 1 Te Te24 1 0.00000000 0.70278000 0.32916500 1 Te Te25 1 0.00000000 0.29722000 0.67083500 1 " 20908,mp-20908,False,0.0,-0.43370901066666645,1999,"# generated using pymatgen data_Ce(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37376500 _cell_length_b 5.37376500 _cell_length_c 3.76110100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce(BC)2 _chemical_formula_sum 'Ce2 B4 C4' _cell_volume 108.61063100 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Ce Ce1 1 0.50000000 0.50000000 0.00000000 1 B B2 1 0.36321100 0.13678900 0.50000000 1 B B3 1 0.13678900 0.63678900 0.50000000 1 B B4 1 0.63678900 0.86321100 0.50000000 1 B B5 1 0.86321100 0.36321100 0.50000000 1 C C6 1 0.33821400 0.83821400 0.50000000 1 C C7 1 0.66178600 0.16178600 0.50000000 1 C C8 1 0.83821400 0.66178600 0.50000000 1 C C9 1 0.16178600 0.33821400 0.50000000 1 " 505558,mp-505558,False,0.0,-1.5351486363671871,1999,"# generated using pymatgen data_Dy3CuGeSe7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.33287367 _cell_length_b 10.33287367 _cell_length_c 6.10775900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999790 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3CuGeSe7 _chemical_formula_sum 'Dy6 Cu2 Ge2 Se14' _cell_volume 564.74809269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.22006600 0.35589100 0.42007700 1 Dy Dy1 1 0.86417500 0.22006600 0.92007700 1 Dy Dy2 1 0.35589100 0.13582500 0.92007700 1 Dy Dy3 1 0.64410900 0.86417500 0.42007700 1 Dy Dy4 1 0.13582500 0.77993400 0.42007700 1 Dy Dy5 1 0.77993400 0.64410900 0.92007700 1 Cu Cu6 1 0.00000000 0.00000000 0.47300700 1 Cu Cu7 1 0.00000000 0.00000000 0.97300700 1 Ge Ge8 1 0.66666700 0.33333300 0.33719700 1 Ge Ge9 1 0.33333300 0.66666700 0.83719700 1 Se Se10 1 0.26264700 0.10287400 0.45494500 1 Se Se11 1 0.15977300 0.26264700 0.95494500 1 Se Se12 1 0.10287400 0.84022700 0.95494500 1 Se Se13 1 0.89712600 0.15977300 0.45494500 1 Se Se14 1 0.84022700 0.73735300 0.45494500 1 Se Se15 1 0.73735300 0.89712600 0.95494500 1 Se Se16 1 0.51792800 0.42544200 0.17061000 1 Se Se17 1 0.09248600 0.51792800 0.67061000 1 Se Se18 1 0.42544200 0.90751400 0.67061000 1 Se Se19 1 0.57455800 0.09248600 0.17061000 1 Se Se20 1 0.90751400 0.48207200 0.17061000 1 Se Se21 1 0.48207200 0.57455800 0.67061000 1 Se Se22 1 0.33333300 0.66666700 0.22421900 1 Se Se23 1 0.66666700 0.33333300 0.72421900 1 " 505564,mp-505564,False,0.0,-0.9583435062980772,1999,"# generated using pymatgen data_Bi2Se4Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.75908300 _cell_length_b 12.09464266 _cell_length_c 13.93255958 _cell_angle_alpha 104.22232107 _cell_angle_beta 86.27284343 _cell_angle_gamma 112.09925339 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2Se4Cl7 _chemical_formula_sum 'Bi8 Se16 Cl28' _cell_volume 1627.56475847 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.99835500 0.16776200 0.30954500 1 Bi Bi1 1 0.78770700 0.95275600 0.99625600 1 Bi Bi2 1 0.21229300 0.04724400 0.00374400 1 Bi Bi3 1 0.00164500 0.83223800 0.69045500 1 Bi Bi4 1 0.32605200 0.06160000 0.51017700 1 Bi Bi5 1 0.64120400 0.15647100 0.81819800 1 Bi Bi6 1 0.35879600 0.84352900 0.18180200 1 Bi Bi7 1 0.67394800 0.93840000 0.48982300 1 Se Se8 1 0.25113100 0.54780500 0.58112100 1 Se Se9 1 0.13270800 0.39665200 0.91405600 1 Se Se10 1 0.74886900 0.45219500 0.41887900 1 Se Se11 1 0.60378500 0.30468100 0.28783700 1 Se Se12 1 0.14466100 0.38611700 0.65974400 1 Se Se13 1 0.93221600 0.51345300 0.19575200 1 Se Se14 1 0.06778400 0.48654700 0.80424800 1 Se Se15 1 0.41001400 0.42232500 0.76438900 1 Se Se16 1 0.86729200 0.60334800 0.08594400 1 Se Se17 1 0.39621500 0.69531900 0.71216300 1 Se Se18 1 0.58998600 0.57767500 0.23561100 1 Se Se19 1 0.85533900 0.61388300 0.34025600 1 Se Se20 1 0.64054200 0.46928200 0.08255400 1 Se Se21 1 0.35945800 0.53071800 0.91744600 1 Se Se22 1 0.46222300 0.41631500 0.31155900 1 Se Se23 1 0.53777700 0.58368500 0.68844100 1 Cl Cl24 1 0.79680100 0.22806600 0.97211400 1 Cl Cl25 1 0.53135200 0.01072000 0.37282700 1 Cl Cl26 1 0.58552200 0.91941600 0.86894000 1 Cl Cl27 1 0.76506700 0.79579000 0.57380100 1 Cl Cl28 1 0.70280800 0.38490200 0.82144800 1 Cl Cl29 1 0.17492300 0.87423400 0.30114700 1 Cl Cl30 1 0.98085600 0.94178800 0.11319300 1 Cl Cl31 1 0.17587500 0.09634900 0.66050200 1 Cl Cl32 1 0.60289600 0.80276400 0.08880300 1 Cl Cl33 1 0.01914400 0.05821200 0.88680700 1 Cl Cl34 1 0.80281700 0.15231600 0.19932500 1 Cl Cl35 1 0.80686200 0.75816200 0.88349900 1 Cl Cl36 1 0.23493300 0.20421000 0.42619900 1 Cl Cl37 1 0.19313800 0.24183800 0.11650100 1 Cl Cl38 1 0.29719200 0.61509800 0.17855200 1 Cl Cl39 1 0.87365600 0.20245600 0.47092500 1 Cl Cl40 1 0.09783600 0.40134100 0.33831900 1 Cl Cl41 1 0.41447800 0.08058400 0.13106000 1 Cl Cl42 1 0.39710400 0.19723600 0.91119700 1 Cl Cl43 1 0.20319900 0.77193400 0.02788600 1 Cl Cl44 1 0.82507700 0.12576600 0.69885300 1 Cl Cl45 1 0.51402800 0.27168900 0.57415200 1 Cl Cl46 1 0.12634400 0.79754400 0.52907500 1 Cl Cl47 1 0.90216400 0.59865900 0.66168100 1 Cl Cl48 1 0.19718300 0.84768400 0.80067500 1 Cl Cl49 1 0.46864800 0.98928000 0.62717300 1 Cl Cl50 1 0.82412500 0.90365100 0.33949800 1 Cl Cl51 1 0.48597200 0.72831100 0.42584800 1 " 571015,mp-571015,False,0.0,-0.3716696422708331,1999,"# generated using pymatgen data_CuP4Se4I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.83523970 _cell_length_b 9.83523970 _cell_length_c 12.60900500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.75043239 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP4Se4I _chemical_formula_sum 'Cu4 P16 Se16 I4' _cell_volume 1205.49672299 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.09914700 0.90085300 0.50000000 1 Cu Cu1 1 0.40085300 0.59914700 0.00000000 1 Cu Cu2 1 0.59914700 0.40085300 0.00000000 1 Cu Cu3 1 0.90085300 0.09914700 0.50000000 1 P P4 1 0.72148900 0.35604900 0.14537300 1 P P5 1 0.22148900 0.85604900 0.35462700 1 P P6 1 0.85604900 0.22148900 0.35462700 1 P P7 1 0.25397100 0.03590300 0.24505800 1 P P8 1 0.14395100 0.77851100 0.64537300 1 P P9 1 0.96409700 0.74602900 0.75494200 1 P P10 1 0.27851100 0.64395100 0.85462700 1 P P11 1 0.64395100 0.27851100 0.85462700 1 P P12 1 0.74602900 0.96409700 0.75494200 1 P P13 1 0.24602900 0.46409700 0.74505800 1 P P14 1 0.35604900 0.72148900 0.14537300 1 P P15 1 0.46409700 0.24602900 0.74505800 1 P P16 1 0.75397100 0.53590300 0.25494200 1 P P17 1 0.03590300 0.25397100 0.24505800 1 P P18 1 0.53590200 0.75397100 0.25494200 1 P P19 1 0.77851100 0.14395100 0.64537300 1 Se Se20 1 0.33339200 0.83339200 0.75000000 1 Se Se21 1 0.16660800 0.66660800 0.25000000 1 Se Se22 1 0.47028800 0.47028800 0.69113100 1 Se Se23 1 0.05381400 0.64801600 0.90008200 1 Se Se24 1 0.64801600 0.05381400 0.90008200 1 Se Se25 1 0.52971200 0.52971200 0.30886900 1 Se Se26 1 0.83339200 0.33339200 0.75000000 1 Se Se27 1 0.66660800 0.16660800 0.25000000 1 Se Se28 1 0.97028800 0.97028800 0.80886900 1 Se Se29 1 0.85198400 0.44618600 0.40008200 1 Se Se30 1 0.35198400 0.94618600 0.09991800 1 Se Se31 1 0.55381400 0.14801600 0.59991800 1 Se Se32 1 0.02971200 0.02971200 0.19113100 1 Se Se33 1 0.94618600 0.35198400 0.09991800 1 Se Se34 1 0.14801600 0.55381400 0.59991800 1 Se Se35 1 0.44618600 0.85198400 0.40008200 1 I I36 1 0.82984400 0.82984400 0.47590900 1 I I37 1 0.17015600 0.17015600 0.52409100 1 I I38 1 0.32984400 0.32984400 0.02409100 1 I I39 1 0.67015600 0.67015600 0.97590900 1 " 505595,mp-505595,False,0.1639025810714143,-1.4787451075000004,1999,"# generated using pymatgen data_Fe3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.01278002 _cell_length_b 10.05688600 _cell_length_c 10.46110310 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.01387427 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3O4 _chemical_formula_sum 'Fe12 O16' _cell_volume 316.96289056 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.27918600 0.37735900 0.25075800 1 Fe Fe1 1 0.27207700 0.12420500 0.75005500 1 Fe Fe2 1 0.72081400 0.87735900 0.24924200 1 Fe Fe3 1 0.72792300 0.62420500 0.74994500 1 Fe Fe4 1 0.24639600 0.12125700 0.07289900 1 Fe Fe5 1 0.75360400 0.62125700 0.42710100 1 Fe Fe6 1 0.24570500 0.38164900 0.92668600 1 Fe Fe7 1 0.75429500 0.88164900 0.57331400 1 Fe Fe8 1 0.75315300 0.88046300 0.92596100 1 Fe Fe9 1 0.75395100 0.61984200 0.07326500 1 Fe Fe10 1 0.24684700 0.38046200 0.57403900 1 Fe Fe11 1 0.24604900 0.11984200 0.42673500 1 O O12 1 0.25288700 0.18651800 0.25075300 1 O O13 1 0.25294500 0.31211200 0.75124200 1 O O14 1 0.74711300 0.68651800 0.24924700 1 O O15 1 0.74705500 0.81211200 0.74875800 1 O O16 1 0.25280200 0.48753800 0.10160700 1 O O17 1 0.25185200 0.01022100 0.89743500 1 O O18 1 0.74719800 0.98753800 0.39839300 1 O O19 1 0.74814800 0.51022100 0.60256500 1 O O20 1 0.74745700 0.51136800 0.89756000 1 O O21 1 0.74771300 0.98904700 0.09885300 1 O O22 1 0.25254300 0.01136800 0.60244000 1 O O23 1 0.25228700 0.48904700 0.40114700 1 O O24 1 0.75000200 0.24956200 0.00121000 1 O O25 1 0.24999800 0.74956200 0.49879000 1 O O26 1 0.25175600 0.74886000 0.99923200 1 O O27 1 0.74824400 0.24886000 0.50076800 1 " 746,mp-746,False,0.0,-0.36538061791666676,1999,"# generated using pymatgen data_Sr5Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.77850817 _cell_length_b 9.77850817 _cell_length_c 9.77850817 _cell_angle_alpha 131.20679476 _cell_angle_beta 131.20679476 _cell_angle_gamma 71.48473087 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Si3 _chemical_formula_sum 'Sr10 Si6' _cell_volume 517.90931936 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.03897500 0.17897100 0.50000000 1 Sr Sr1 1 0.53897500 0.03897500 0.86000400 1 Sr Sr2 1 0.17897100 0.67897100 0.13999600 1 Sr Sr3 1 0.46102500 0.96102500 0.13999600 1 Sr Sr4 1 0.67897100 0.53897500 0.50000000 1 Sr Sr5 1 0.96102500 0.82102900 0.50000000 1 Sr Sr6 1 0.32102900 0.46102500 0.50000000 1 Sr Sr7 1 0.82102900 0.32102900 0.86000400 1 Sr Sr8 1 0.50000000 0.50000000 0.00000000 1 Sr Sr9 1 0.00000000 0.00000000 0.00000000 1 Si Si10 1 0.10767000 0.60767000 0.71534000 1 Si Si11 1 0.60767000 0.89233000 0.50000000 1 Si Si12 1 0.39233000 0.10767000 0.50000000 1 Si Si13 1 0.89233000 0.39233000 0.28466000 1 Si Si14 1 0.75000000 0.75000000 0.00000000 1 Si Si15 1 0.25000000 0.25000000 0.00000000 1 " 10103,mp-10103,False,0.0,-3.9651590459259256,1999,"# generated using pymatgen data_LiYbAlF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04574221 _cell_length_b 5.04574221 _cell_length_c 9.57720700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000281 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYbAlF6 _chemical_formula_sum 'Li2 Yb2 Al2 F12' _cell_volume 211.16386924 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.75000000 1 Li Li1 1 0.33333300 0.66666700 0.25000000 1 Yb Yb2 1 0.00000000 0.00000000 0.50000000 1 Yb Yb3 1 0.00000000 0.00000000 0.00000000 1 Al Al4 1 0.33333300 0.66666700 0.75000000 1 Al Al5 1 0.66666700 0.33333300 0.25000000 1 F F6 1 0.34150500 0.37239700 0.85877300 1 F F7 1 0.62760300 0.96910800 0.85877300 1 F F8 1 0.65849500 0.03089200 0.35877300 1 F F9 1 0.96910800 0.62760300 0.35877300 1 F F10 1 0.37239700 0.34150500 0.35877300 1 F F11 1 0.96910800 0.34150500 0.14122700 1 F F12 1 0.37239700 0.03089200 0.14122700 1 F F13 1 0.65849500 0.62760300 0.14122700 1 F F14 1 0.34150500 0.96910800 0.64122700 1 F F15 1 0.03089200 0.37239700 0.64122700 1 F F16 1 0.62760300 0.65849500 0.64122700 1 F F17 1 0.03089200 0.65849500 0.85877300 1 " 505604,mp-505604,False,0.0,-2.4495963279999984,1999,"# generated using pymatgen data_GdNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30707000 _cell_length_b 5.56812300 _cell_length_c 7.58878900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdNiO3 _chemical_formula_sum 'Gd4 Ni4 O12' _cell_volume 224.25189108 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.98314900 0.06671500 0.25000000 1 Gd Gd1 1 0.48314900 0.43328500 0.75000000 1 Gd Gd2 1 0.51685100 0.56671500 0.25000000 1 Gd Gd3 1 0.01685100 0.93328500 0.75000000 1 Ni Ni4 1 0.50000000 0.00000000 0.00000000 1 Ni Ni5 1 0.00000000 0.50000000 0.00000000 1 Ni Ni6 1 0.00000000 0.50000000 0.50000000 1 Ni Ni7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.09545000 0.47400800 0.25000000 1 O O9 1 0.59545000 0.02599200 0.75000000 1 O O10 1 0.40455000 0.97400800 0.25000000 1 O O11 1 0.90455000 0.52599200 0.75000000 1 O O12 1 0.70046700 0.29996800 0.04935200 1 O O13 1 0.20046700 0.20003200 0.95064800 1 O O14 1 0.79953300 0.79996800 0.45064800 1 O O15 1 0.29953300 0.70003200 0.54935200 1 O O16 1 0.29953300 0.70003200 0.95064800 1 O O17 1 0.79953300 0.79996800 0.04935200 1 O O18 1 0.20046700 0.20003200 0.54935200 1 O O19 1 0.70046700 0.29996800 0.45064800 1 " 505495,mp-505495,False,0.0,-0.697791419069444,1999,"# generated using pymatgen data_KP4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70484400 _cell_length_b 9.95160600 _cell_length_c 12.34376600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KP4N7 _chemical_formula_sum 'K4 P16 N28' _cell_volume 577.94442860 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25813700 0.15060500 0.75000000 1 K K1 1 0.75813700 0.34939500 0.25000000 1 K K2 1 0.74186300 0.84939500 0.25000000 1 K K3 1 0.24186300 0.65060500 0.75000000 1 P P4 1 0.78954800 0.41174000 0.86939100 1 P P5 1 0.28954800 0.08826000 0.13060900 1 P P6 1 0.21045200 0.58826000 0.36939100 1 P P7 1 0.71045200 0.91174000 0.63060900 1 P P8 1 0.21045200 0.58826000 0.13060900 1 P P9 1 0.71045200 0.91174000 0.86939100 1 P P10 1 0.78954800 0.41174000 0.63060900 1 P P11 1 0.28954800 0.08826000 0.36939100 1 P P12 1 0.78046000 0.15696100 0.99976300 1 P P13 1 0.28046000 0.34303900 0.00023700 1 P P14 1 0.21954000 0.84303900 0.49976300 1 P P15 1 0.71954000 0.65696100 0.50023700 1 P P16 1 0.21954000 0.84303900 0.00023700 1 P P17 1 0.71954000 0.65696100 0.99976300 1 P P18 1 0.78046000 0.15696100 0.50023700 1 P P19 1 0.28046000 0.34303900 0.49976300 1 N N20 1 0.70243100 0.36817800 0.75000000 1 N N21 1 0.20243100 0.13182200 0.25000000 1 N N22 1 0.29756900 0.63182200 0.25000000 1 N N23 1 0.79756900 0.86817800 0.75000000 1 N N24 1 0.12171400 0.38558800 0.89232100 1 N N25 1 0.62171400 0.11441200 0.10767900 1 N N26 1 0.87828600 0.61441200 0.39232100 1 N N27 1 0.37828600 0.88558800 0.60767900 1 N N28 1 0.87828600 0.61441200 0.10767900 1 N N29 1 0.37828600 0.88558800 0.89232100 1 N N30 1 0.12171400 0.38558800 0.60767900 1 N N31 1 0.62171400 0.11441200 0.39232100 1 N N32 1 0.81379200 0.06186400 0.89702000 1 N N33 1 0.31379200 0.43813600 0.10298000 1 N N34 1 0.18620800 0.93813600 0.39702000 1 N N35 1 0.68620800 0.56186400 0.60298000 1 N N36 1 0.18620800 0.93813600 0.10298000 1 N N37 1 0.68620800 0.56186400 0.89702000 1 N N38 1 0.81379200 0.06186400 0.60298000 1 N N39 1 0.31379200 0.43813600 0.39702000 1 N N40 1 0.61950000 0.30193400 0.95802800 1 N N41 1 0.11950000 0.19806600 0.04197200 1 N N42 1 0.38050000 0.69806600 0.45802800 1 N N43 1 0.88050000 0.80193400 0.54197200 1 N N44 1 0.38050000 0.69806600 0.04197200 1 N N45 1 0.88050000 0.80193400 0.95802800 1 N N46 1 0.61950000 0.30193400 0.54197200 1 N N47 1 0.11950000 0.19806600 0.45802800 1 " 541913,mp-541913,False,0.21454124290816345,-0.05247473267857166,1999,"# generated using pymatgen data_FeHgC4(SN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33407187 _cell_length_b 8.33407187 _cell_length_c 8.33407187 _cell_angle_alpha 94.75665611 _cell_angle_beta 94.75665611 _cell_angle_gamma 146.52764598 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeHgC4(SN)4 _chemical_formula_sum 'Fe1 Hg1 C4 S4 N4' _cell_volume 305.73638357 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.75000000 0.25000000 0.50000000 1 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.17668500 0.97304200 0.35468900 1 C C3 1 0.02695800 0.38164700 0.20364300 1 C C4 1 0.17800400 0.82331500 0.79635700 1 C C5 1 0.61835300 0.82199600 0.64531100 1 S S6 1 0.88201000 0.83519800 0.28020300 1 S S7 1 0.16480200 0.44500500 0.04681200 1 S S8 1 0.39819300 0.11799000 0.95318800 1 S S9 1 0.55499500 0.60180700 0.71979700 1 N N10 1 0.38884100 0.07195000 0.41235000 1 N N11 1 0.92805000 0.34039900 0.31689000 1 N N12 1 0.02350900 0.61115900 0.68311000 1 N N13 1 0.65960100 0.97649100 0.58765000 1 " 559427,mp-559427,False,0.0,-3.6378888816666657,1999,"# generated using pymatgen data_BaSr4U3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.11768321 _cell_length_b 8.11768321 _cell_length_c 11.12374700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.07846633 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSr4U3O14 _chemical_formula_sum 'Ba2 Sr8 U6 O28' _cell_volume 733.01842930 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Ba Ba1 1 0.50000000 0.50000000 0.00000000 1 Sr Sr2 1 0.77095200 0.27095200 0.75000000 1 Sr Sr3 1 0.24860000 0.24860000 0.77499800 1 Sr Sr4 1 0.25140000 0.25140000 0.27499800 1 Sr Sr5 1 0.74860000 0.74860000 0.72500200 1 Sr Sr6 1 0.75140000 0.75140000 0.22500200 1 Sr Sr7 1 0.72904800 0.22904800 0.25000000 1 Sr Sr8 1 0.27095200 0.77095200 0.75000000 1 Sr Sr9 1 0.22904800 0.72904800 0.25000000 1 U U10 1 0.50000000 0.50000000 0.50000000 1 U U11 1 0.00000000 0.00000000 0.00000000 1 U U12 1 0.00000000 0.50000000 0.50000000 1 U U13 1 0.50000000 0.00000000 0.00000000 1 U U14 1 0.50000000 0.00000000 0.50000000 1 U U15 1 0.00000000 0.50000000 0.00000000 1 O O16 1 0.53227100 0.19279600 0.88297600 1 O O17 1 0.69279600 0.03227100 0.61702400 1 O O18 1 0.03227100 0.69279600 0.61702400 1 O O19 1 0.24646800 0.99290100 0.92675500 1 O O20 1 0.43440100 0.43440100 0.66290100 1 O O21 1 0.46717800 0.18440900 0.12444300 1 O O22 1 0.30720400 0.96772900 0.38297600 1 O O23 1 0.46772900 0.80720400 0.11702400 1 O O24 1 0.18440900 0.46717800 0.12444300 1 O O25 1 0.31559100 0.03282200 0.62444300 1 O O26 1 0.75353200 0.00709900 0.07324500 1 O O27 1 0.80720400 0.46772900 0.11702400 1 O O28 1 0.53282200 0.81559100 0.87555700 1 O O29 1 0.03282200 0.31559100 0.62444300 1 O O30 1 0.56559900 0.56559900 0.33709900 1 O O31 1 0.00709900 0.75353200 0.07324500 1 O O32 1 0.93440100 0.93440100 0.83709900 1 O O33 1 0.06559900 0.06559900 0.16290100 1 O O34 1 0.49290100 0.74646800 0.57324500 1 O O35 1 0.99290100 0.24646800 0.92675500 1 O O36 1 0.25353200 0.50709900 0.42675500 1 O O37 1 0.74646800 0.49290100 0.57324500 1 O O38 1 0.96772900 0.30720400 0.38297600 1 O O39 1 0.50709900 0.25353200 0.42675500 1 O O40 1 0.96717800 0.68440900 0.37555700 1 O O41 1 0.81559100 0.53282200 0.87555700 1 O O42 1 0.19279600 0.53227100 0.88297600 1 O O43 1 0.68440900 0.96717800 0.37555700 1 " 570384,mp-570384,False,0.13059158749999988,0.13059158749999988,1999,"# generated using pymatgen data_Ba _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00534655 _cell_length_b 7.00534655 _cell_length_c 7.00534655 _cell_angle_alpha 106.88815692 _cell_angle_beta 106.88815692 _cell_angle_gamma 114.77091243 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba _chemical_formula_sum Ba4 _cell_volume 262.93290171 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.17498900 0.67498900 0.84997800 1 Ba Ba1 1 0.82501100 0.32501100 0.15002200 1 Ba Ba2 1 0.67498900 0.82501100 0.50000000 1 Ba Ba3 1 0.32501100 0.17498900 0.50000000 1 " 1193266,mp-1193266,False,0.09762309005555014,-0.5746636819999992,1999,"# generated using pymatgen data_AlH8C3NCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72663858 _cell_length_b 8.14007427 _cell_length_c 8.84835606 _cell_angle_alpha 90.03241481 _cell_angle_beta 64.76788259 _cell_angle_gamma 68.08843374 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlH8C3NCl2 _chemical_formula_sum 'Al2 H16 C6 N2 Cl4' _cell_volume 458.52734947 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.55609600 0.12572900 0.90661700 1 Al Al1 1 0.44390400 0.87427100 0.09338300 1 H H2 1 0.41100300 0.89181200 0.76837700 1 H H3 1 0.58899700 0.10818800 0.23162300 1 H H4 1 0.67084800 0.82672800 0.60443300 1 H H5 1 0.32915200 0.17327200 0.39556700 1 H H6 1 0.60277200 0.66742600 0.72855700 1 H H7 1 0.39722800 0.33257400 0.27144300 1 H H8 1 0.90195300 0.78371100 0.90322600 1 H H9 1 0.09804700 0.21628900 0.09677400 1 H H10 1 0.87231200 0.60624500 0.81579700 1 H H11 1 0.12768800 0.39375500 0.18420300 1 H H12 1 0.18025500 0.66141700 0.61095500 1 H H13 1 0.81974500 0.33858300 0.38904500 1 H H14 1 0.00146000 0.68934500 0.52863700 1 H H15 1 0.99854000 0.31065500 0.47136300 1 H H16 1 0.01079500 0.88222300 0.61493700 1 H H17 1 0.98920500 0.11777700 0.38506300 1 C C18 1 0.57693000 0.81016600 0.73232600 1 C C19 1 0.42307000 0.18983400 0.26767400 1 C C20 1 0.86263500 0.74442100 0.80748100 1 C C21 1 0.13736500 0.25557900 0.19251900 1 C C22 1 0.02084300 0.74521600 0.63027300 1 C C23 1 0.97915700 0.25478400 0.36972700 1 N N24 1 0.63698000 0.86585200 0.85686700 1 N N25 1 0.36302000 0.13414800 0.14313300 1 Cl Cl26 1 0.39860000 0.27046300 0.76919800 1 Cl Cl27 1 0.60140000 0.72953700 0.23080200 1 Cl Cl28 1 0.80090500 0.19812300 0.89041900 1 Cl Cl29 1 0.19909500 0.80187700 0.10958100 1 " 1079433,mp-1079433,False,0.0,-0.2524653612500001,1999,"# generated using pymatgen data_BaMg4Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62569800 _cell_length_b 4.62569800 _cell_length_c 8.61785700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg4Si3 _chemical_formula_sum 'Ba1 Mg4 Si3' _cell_volume 184.39699278 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 0.00000000 0.68240100 1 Mg Mg2 1 0.00000000 0.50000000 0.68240100 1 Mg Mg3 1 0.50000000 0.00000000 0.31759900 1 Mg Mg4 1 0.00000000 0.50000000 0.31759900 1 Si Si5 1 0.00000000 0.00000000 0.50000000 1 Si Si6 1 0.50000000 0.50000000 0.85723700 1 Si Si7 1 0.50000000 0.50000000 0.14276300 1 " 569019,mp-569019,False,0.40654017377083207,-0.20579904995530127,1999,"# generated using pymatgen data_Gd3Ti2MnSi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48469886 _cell_length_b 8.48469886 _cell_length_c 5.84542800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000668 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3Ti2MnSi3 _chemical_formula_sum 'Gd6 Ti4 Mn2 Si6' _cell_volume 364.43475150 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.71352300 0.71352300 0.25000000 1 Gd Gd1 1 0.00000000 0.71352300 0.75000000 1 Gd Gd2 1 0.28647700 0.00000000 0.25000000 1 Gd Gd3 1 0.28647700 0.28647700 0.75000000 1 Gd Gd4 1 0.00000000 0.28647700 0.25000000 1 Gd Gd5 1 0.71352300 0.00000000 0.75000000 1 Ti Ti6 1 0.33333300 0.66666700 0.50000000 1 Ti Ti7 1 0.66666700 0.33333300 0.50000000 1 Ti Ti8 1 0.33333300 0.66666700 0.00000000 1 Ti Ti9 1 0.66666700 0.33333300 0.00000000 1 Mn Mn10 1 0.00000000 0.00000000 0.00000000 1 Mn Mn11 1 0.00000000 0.00000000 0.50000000 1 Si Si12 1 0.38194600 0.38194600 0.25000000 1 Si Si13 1 0.00000000 0.38194600 0.75000000 1 Si Si14 1 0.61805400 0.61805400 0.75000000 1 Si Si15 1 0.38194600 0.00000000 0.75000000 1 Si Si16 1 0.61805400 0.00000000 0.25000000 1 Si Si17 1 0.00000000 0.61805400 0.25000000 1 " 568927,mp-568927,False,0.10318812249999976,-0.3673252133333338,1999,"# generated using pymatgen data_AgI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39636700 _cell_length_b 4.34977400 _cell_length_c 6.09710847 _cell_angle_alpha 88.42739640 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgI _chemical_formula_sum 'Ag2 I2' _cell_volume 116.55232634 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.25000000 0.18113700 0.77674400 1 Ag Ag1 1 0.75000000 0.81886300 0.22325600 1 I I2 1 0.75000000 0.71845300 0.74135000 1 I I3 1 0.25000000 0.28154700 0.25865000 1 " 568851,mp-568851,False,0.09454898791666722,-0.7211128912499992,1999,"# generated using pymatgen data_LuNiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.18535389 _cell_length_b 11.18535389 _cell_length_c 9.16136800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 158.75361701 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNiGe _chemical_formula_sum 'Lu8 Ni8 Ge8' _cell_volume 415.35845019 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.11503800 0.88496200 0.25000000 1 Lu Lu1 1 0.58332900 0.41667100 0.55960900 1 Lu Lu2 1 0.72581100 0.27418900 0.75000000 1 Lu Lu3 1 0.41667100 0.58332900 0.44039100 1 Lu Lu4 1 0.41667100 0.58332900 0.05960900 1 Lu Lu5 1 0.27418900 0.72581100 0.25000000 1 Lu Lu6 1 0.88496200 0.11503800 0.75000000 1 Lu Lu7 1 0.58332900 0.41667100 0.94039100 1 Ni Ni8 1 0.02805200 0.97194800 0.75000000 1 Ni Ni9 1 0.80927400 0.19072600 0.48266200 1 Ni Ni10 1 0.19072600 0.80927400 0.98266200 1 Ni Ni11 1 0.97194800 0.02805200 0.25000000 1 Ni Ni12 1 0.80927400 0.19072600 0.01733800 1 Ni Ni13 1 0.19072600 0.80927400 0.51733800 1 Ni Ni14 1 0.00000000 0.00000000 0.50000000 1 Ni Ni15 1 0.00000000 0.00000000 0.00000000 1 Ge Ge16 1 0.47463800 0.52536200 0.75000000 1 Ge Ge17 1 0.86362900 0.13637100 0.25000000 1 Ge Ge18 1 0.69961200 0.30038800 0.39715800 1 Ge Ge19 1 0.13637100 0.86362900 0.75000000 1 Ge Ge20 1 0.30038800 0.69961200 0.89715800 1 Ge Ge21 1 0.30038800 0.69961200 0.60284200 1 Ge Ge22 1 0.69961200 0.30038800 0.10284200 1 Ge Ge23 1 0.52536200 0.47463800 0.25000000 1 " 1078462,mp-1078462,False,0.0,-0.40020832937499984,1999,"# generated using pymatgen data_BaMg4Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68318200 _cell_length_b 4.68318200 _cell_length_c 8.79955500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMg4Ge3 _chemical_formula_sum 'Ba1 Mg4 Ge3' _cell_volume 192.99354425 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 0.00000000 0.68101000 1 Mg Mg2 1 0.00000000 0.50000000 0.68101000 1 Mg Mg3 1 0.50000000 0.00000000 0.31899000 1 Mg Mg4 1 0.00000000 0.50000000 0.31899000 1 Ge Ge5 1 0.00000000 0.00000000 0.50000000 1 Ge Ge6 1 0.50000000 0.50000000 0.85185300 1 Ge Ge7 1 0.50000000 0.50000000 0.14814700 1 " 1199682,mp-1199682,False,0.01598795416666654,-2.6196449796875,1999,"# generated using pymatgen data_CaSi(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05410600 _cell_length_b 6.39945599 _cell_length_c 10.41650042 _cell_angle_alpha 82.09912771 _cell_angle_beta 73.10601610 _cell_angle_gamma 61.76966906 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSi(HO2)2 _chemical_formula_sum 'Ca4 Si4 H8 O16' _cell_volume 340.21872827 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.66827600 0.82461800 0.34556400 1 Ca Ca1 1 0.83845800 0.17538200 0.65443600 1 Ca Ca2 1 0.76384000 0.32461800 0.15443600 1 Ca Ca3 1 0.24289400 0.67538200 0.84556400 1 Si Si4 1 0.27748000 0.82093200 0.13208500 1 Si Si5 1 0.23049700 0.17906800 0.86791500 1 Si Si6 1 0.15956500 0.32093200 0.36791500 1 Si Si7 1 0.84841200 0.67906800 0.63208500 1 H H8 1 0.65620700 0.09488800 0.94214600 1 H H9 1 0.69324000 0.90511200 0.05785400 1 H H10 1 0.34835200 0.59488800 0.55785400 1 H H11 1 0.50109500 0.40511200 0.44214600 1 H H12 1 0.19539300 0.50758200 0.13445600 1 H H13 1 0.83743100 0.49241800 0.86554400 1 H H14 1 0.07984900 0.00758200 0.36554400 1 H H15 1 0.45297500 0.99241800 0.63445600 1 O O16 1 0.25930200 0.00000000 0.00000000 1 O O17 1 0.00930200 0.50000000 0.50000000 1 O O18 1 0.53763500 0.75569700 0.17593300 1 O O19 1 0.46926500 0.24430300 0.82406700 1 O O20 1 0.46356800 0.25569700 0.32406700 1 O O21 1 0.04333200 0.74430300 0.67593300 1 O O22 1 0.00822900 0.93517800 0.24876000 1 O O23 1 0.19216600 0.06482200 0.75124000 1 O O24 1 0.00698900 0.43517800 0.25124000 1 O O25 1 0.69340700 0.56482200 0.74876000 1 O O26 1 0.31497200 0.57196300 0.07104500 1 O O27 1 0.95798000 0.42803700 0.92895500 1 O O28 1 0.13601700 0.07196300 0.42895500 1 O O29 1 0.63693400 0.92803700 0.57104500 1 O O30 1 0.77686900 0.00000000 0.00000000 1 O O31 1 0.52686900 0.50000000 0.50000000 1 " 541814,mp-541814,False,0.0,-2.627746191,1999,"# generated using pymatgen data_RbCoF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01300964 _cell_length_b 6.01300964 _cell_length_c 14.72267100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999606 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCoF3 _chemical_formula_sum 'Rb6 Co6 F18' _cell_volume 461.00013937 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.75000000 1 Rb Rb1 1 0.66666700 0.33333300 0.90474400 1 Rb Rb2 1 0.33333300 0.66666700 0.40474400 1 Rb Rb3 1 0.66666700 0.33333300 0.59525600 1 Rb Rb4 1 0.33333300 0.66666700 0.09525600 1 Rb Rb5 1 0.00000000 0.00000000 0.25000000 1 Co Co6 1 0.33333300 0.66666700 0.65369900 1 Co Co7 1 0.66666700 0.33333300 0.15369900 1 Co Co8 1 0.66666700 0.33333300 0.34630100 1 Co Co9 1 0.00000000 0.00000000 0.00000000 1 Co Co10 1 0.00000000 0.00000000 0.50000000 1 Co Co11 1 0.33333300 0.66666700 0.84630100 1 F F12 1 0.03623500 0.51811800 0.75000000 1 F F13 1 0.51811800 0.48188200 0.25000000 1 F F14 1 0.33097300 0.16548600 0.42000300 1 F F15 1 0.66902700 0.83451400 0.92000300 1 F F16 1 0.16548600 0.33097300 0.57999700 1 F F17 1 0.83451400 0.66902700 0.42000300 1 F F18 1 0.83451400 0.66902700 0.07999700 1 F F19 1 0.33097300 0.16548600 0.07999700 1 F F20 1 0.16548600 0.83451400 0.92000300 1 F F21 1 0.96376500 0.48188200 0.25000000 1 F F22 1 0.16548600 0.83451400 0.57999700 1 F F23 1 0.83451400 0.16548600 0.42000300 1 F F24 1 0.48188200 0.96376500 0.75000000 1 F F25 1 0.51811800 0.03623500 0.25000000 1 F F26 1 0.16548600 0.33097300 0.92000300 1 F F27 1 0.48188200 0.51811800 0.75000000 1 F F28 1 0.66902700 0.83451400 0.57999700 1 F F29 1 0.83451400 0.16548600 0.07999700 1 " 541817,mp-541817,False,0.0,-0.8526835054687503,1999,"# generated using pymatgen data_NbSeI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36387464 _cell_length_b 8.36387464 _cell_length_c 13.84216340 _cell_angle_alpha 86.12863326 _cell_angle_beta 86.12863326 _cell_angle_gamma 127.33074192 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSeI3 _chemical_formula_sum 'Nb4 Se4 I12' _cell_volume 760.98819252 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.87105100 0.99250500 0.15589300 1 Nb Nb1 1 0.00749500 0.12894900 0.34410700 1 Nb Nb2 1 0.12894900 0.00749500 0.84410700 1 Nb Nb3 1 0.99250500 0.87105100 0.65589300 1 Se Se4 1 0.96356900 0.33171400 0.20492500 1 Se Se5 1 0.66828600 0.03643100 0.29507500 1 Se Se6 1 0.03643100 0.66828600 0.79507500 1 Se Se7 1 0.33171400 0.96356900 0.70492500 1 I I8 1 0.94471600 0.75590100 0.03311100 1 I I9 1 0.24409900 0.05528400 0.46688900 1 I I10 1 0.05528400 0.24409900 0.96688900 1 I I11 1 0.75590100 0.94471600 0.53311100 1 I I12 1 0.49462200 0.77676800 0.09033200 1 I I13 1 0.22323200 0.50537800 0.40966800 1 I I14 1 0.50537800 0.22323200 0.90966800 1 I I15 1 0.77676800 0.49462200 0.59033200 1 I I16 1 0.80362700 0.70687600 0.30536900 1 I I17 1 0.29312400 0.19637300 0.19463100 1 I I18 1 0.19637300 0.29312400 0.69463100 1 I I19 1 0.70687600 0.80362700 0.80536900 1 " 541818,mp-541818,False,0.0,-0.774684622208807,1999,"# generated using pymatgen data_Rb4(BSe)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.60631800 _cell_length_b 10.76849700 _cell_length_c 11.14268116 _cell_angle_alpha 91.85431046 _cell_angle_beta 104.15181237 _cell_angle_gamma 109.59384260 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4(BSe)9 _chemical_formula_sum 'Rb8 B18 Se18' _cell_volume 1153.42565565 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.35869200 0.99651800 0.63110400 1 Rb Rb1 1 0.64130800 0.00348200 0.36889600 1 Rb Rb2 1 0.38876600 0.62846300 0.86905100 1 Rb Rb3 1 0.61123400 0.37153700 0.13094900 1 Rb Rb4 1 0.24831900 0.37067400 0.52608200 1 Rb Rb5 1 0.75168100 0.62932600 0.47391800 1 Rb Rb6 1 0.17079200 0.61579100 0.25469700 1 Rb Rb7 1 0.82920800 0.38420900 0.74530300 1 B B8 1 0.87412800 0.86253000 0.91482200 1 B B9 1 0.12587200 0.13747000 0.08517800 1 B B10 1 0.87979000 0.02361100 0.87856000 1 B B11 1 0.12021000 0.97638900 0.12144000 1 B B12 1 0.83896200 0.96744100 0.01798100 1 B B13 1 0.16103800 0.03255900 0.98201900 1 B B14 1 0.94054900 0.86979600 0.07938400 1 B B15 1 0.05945100 0.13020400 0.92061600 1 B B16 1 0.04717100 0.86617900 0.97774600 1 B B17 1 0.95282900 0.13382100 0.02225400 1 B B18 1 0.00991300 0.96219200 0.85572700 1 B B19 1 0.99008700 0.03780800 0.14427300 1 B B20 1 0.63720500 0.82073400 0.68705100 1 B B21 1 0.36279500 0.17926600 0.31294900 1 B B22 1 0.66767700 0.76098600 0.14334100 1 B B23 1 0.33232300 0.23901400 0.85665900 1 B B24 1 0.07707600 0.74448700 0.74332500 1 B B25 1 0.92292400 0.25551300 0.25667500 1 Se Se26 1 0.71806600 0.71138600 0.79957400 1 Se Se27 1 0.28193400 0.28861400 0.20042600 1 Se Se28 1 0.72574000 0.01839500 0.72756800 1 Se Se29 1 0.27426000 0.98160500 0.27243200 1 Se Se30 1 0.65154300 0.91260500 0.05201300 1 Se Se31 1 0.34845700 0.08739500 0.94798700 1 Se Se32 1 0.84412600 0.72378200 0.16989100 1 Se Se33 1 0.15587400 0.27621800 0.83010900 1 Se Se34 1 0.09466300 0.71128100 0.92151000 1 Se Se35 1 0.90533700 0.28871900 0.07849000 1 Se Se36 1 0.02648600 0.89975800 0.69031100 1 Se Se37 1 0.97351400 0.10024200 0.30968900 1 Se Se38 1 0.47936900 0.74103300 0.54568800 1 Se Se39 1 0.52063100 0.25896700 0.45431200 1 Se Se40 1 0.51853900 0.65104800 0.20406600 1 Se Se41 1 0.48146100 0.34895200 0.79593400 1 Se Se42 1 0.10180100 0.62825000 0.62502500 1 Se Se43 1 0.89819900 0.37175000 0.37497500 1 " 541819,mp-541819,False,0.0,-0.6354640468377979,1999,"# generated using pymatgen data_Rb2Hg(BSe)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.97428800 _cell_length_b 10.75113989 _cell_length_c 11.31842487 _cell_angle_alpha 100.14275037 _cell_angle_beta 90.63083494 _cell_angle_gamma 116.28969038 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Hg(BSe)9 _chemical_formula_sum 'Rb4 Hg2 B18 Se18' _cell_volume 1065.72242533 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.79154200 0.17435500 0.00159000 1 Rb Rb1 1 0.20845800 0.82564500 0.99841000 1 Rb Rb2 1 0.17550500 0.34415500 0.50424200 1 Rb Rb3 1 0.82449500 0.65584500 0.49575800 1 Hg Hg4 1 0.32526000 0.31849300 0.07470000 1 Hg Hg5 1 0.67474000 0.68150700 0.92530000 1 B B6 1 0.51570800 0.16328700 0.55178000 1 B B7 1 0.48429200 0.83671300 0.44822000 1 B B8 1 0.66211100 0.12001300 0.58638900 1 B B9 1 0.33788900 0.87998700 0.41361100 1 B B10 1 0.48606500 0.04211100 0.64795100 1 B B11 1 0.51393500 0.95788900 0.35204900 1 B B12 1 0.33907000 0.00827300 0.53858000 1 B B13 1 0.66093000 0.99172700 0.46142000 1 B B14 1 0.42354100 0.06404400 0.40634100 1 B B15 1 0.57645900 0.93595600 0.59365900 1 B B16 1 0.62121800 0.13202700 0.43614900 1 B B17 1 0.37878200 0.86797300 0.56385100 1 B B18 1 0.75115900 0.41486000 0.71399600 1 B B19 1 0.24884100 0.58514000 0.28600400 1 B B20 1 0.25138200 0.08682100 0.77954900 1 B B21 1 0.74861800 0.91317900 0.22045100 1 B B22 1 0.56996400 0.28442300 0.26069600 1 B B23 1 0.43003600 0.71557700 0.73930400 1 Se Se24 1 0.55639200 0.36240500 0.62681900 1 Se Se25 1 0.44360800 0.63759500 0.37318100 1 Se Se26 1 0.83889300 0.27976700 0.69424900 1 Se Se27 1 0.16110700 0.72023300 0.30575100 1 Se Se28 1 0.44734900 0.09469600 0.81932800 1 Se Se29 1 0.55265100 0.90530400 0.18067200 1 Se Se30 1 0.16335000 0.02854700 0.60955400 1 Se Se31 1 0.83665000 0.97145300 0.39044600 1 Se Se32 1 0.36324900 0.15704400 0.29012900 1 Se Se33 1 0.63675100 0.84295600 0.70987100 1 Se Se34 1 0.74395600 0.28722700 0.34792700 1 Se Se35 1 0.25604400 0.71277300 0.65207300 1 Se Se36 1 0.86891400 0.60125000 0.81392400 1 Se Se37 1 0.13108600 0.39875000 0.18607600 1 Se Se38 1 0.12991000 0.12180100 0.90096000 1 Se Se39 1 0.87009000 0.87819900 0.09904000 1 Se Se40 1 0.60796500 0.40678200 0.14453200 1 Se Se41 1 0.39203500 0.59321800 0.85546800 1 " 569505,mp-569505,False,0.0,-0.4678574089999998,1999,"# generated using pymatgen data_TbRe2SiC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79696994 _cell_length_b 5.79696994 _cell_length_c 7.31548200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.05795948 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbRe2SiC _chemical_formula_sum 'Tb2 Re4 Si2 C2' _cell_volume 157.82959187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.45740900 0.54259100 0.75000000 1 Tb Tb1 1 0.54259100 0.45740900 0.25000000 1 Re Re2 1 0.17468800 0.82531200 0.56036100 1 Re Re3 1 0.82531200 0.17468800 0.43963900 1 Re Re4 1 0.82531200 0.17468800 0.06036100 1 Re Re5 1 0.17468800 0.82531200 0.93963900 1 Si Si6 1 0.73480000 0.26520000 0.75000000 1 Si Si7 1 0.26520000 0.73480000 0.25000000 1 C C8 1 0.00000000 0.00000000 0.00000000 1 C C9 1 0.00000000 0.00000000 0.50000000 1 " 541856,mp-541856,False,0.0,-0.4035387331481483,1999,"# generated using pymatgen data_U3TiGe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.51178608 _cell_length_b 8.51178608 _cell_length_c 5.66167100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000062 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3TiGe5 _chemical_formula_sum 'U6 Ti2 Ge10' _cell_volume 355.23574420 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.61044100 0.00000000 0.25000000 1 U U1 1 0.61044100 0.61044100 0.75000000 1 U U2 1 0.00000000 0.38955900 0.75000000 1 U U3 1 0.00000000 0.61044100 0.25000000 1 U U4 1 0.38955900 0.38955900 0.25000000 1 U U5 1 0.38955900 0.00000000 0.75000000 1 Ti Ti6 1 0.00000000 0.00000000 0.00000000 1 Ti Ti7 1 0.00000000 0.00000000 0.50000000 1 Ge Ge8 1 0.26276800 0.00000000 0.25000000 1 Ge Ge9 1 0.26276800 0.26276800 0.75000000 1 Ge Ge10 1 0.00000000 0.73723200 0.75000000 1 Ge Ge11 1 0.00000000 0.26276800 0.25000000 1 Ge Ge12 1 0.73723200 0.73723200 0.25000000 1 Ge Ge13 1 0.73723200 0.00000000 0.75000000 1 Ge Ge14 1 0.33333300 0.66666700 0.00000000 1 Ge Ge15 1 0.66666700 0.33333300 0.50000000 1 Ge Ge16 1 0.66666700 0.33333300 0.00000000 1 Ge Ge17 1 0.33333300 0.66666700 0.50000000 1 " 541867,mp-541867,False,0.0,-2.5172418056465515,1999,"# generated using pymatgen data_CsRe3(O3F5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34656600 _cell_length_b 10.10067607 _cell_length_c 10.67801767 _cell_angle_alpha 113.56292618 _cell_angle_beta 91.01045893 _cell_angle_gamma 92.22425186 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsRe3(O3F5)2 _chemical_formula_sum 'Cs2 Re6 O12 F20' _cell_volume 725.27647105 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.69547500 0.70407800 0.12115500 1 Cs Cs1 1 0.30452500 0.29592200 0.87884500 1 Re Re2 1 0.23013200 0.62546000 0.36791000 1 Re Re3 1 0.76986800 0.37454000 0.63209000 1 Re Re4 1 0.25870100 0.01415800 0.32618800 1 Re Re5 1 0.74129900 0.98584200 0.67381200 1 Re Re6 1 0.23860700 0.77818500 0.88938200 1 Re Re7 1 0.76139300 0.22181500 0.11061800 1 O O8 1 0.16695600 0.48026000 0.40310700 1 O O9 1 0.83304400 0.51974000 0.59689300 1 O O10 1 0.12983000 0.76564500 0.49441300 1 O O11 1 0.87017000 0.23435500 0.50558700 1 O O12 1 0.27763600 0.07655100 0.50017100 1 O O13 1 0.72236400 0.92344900 0.49982900 1 O O14 1 0.20283700 0.16476500 0.30209500 1 O O15 1 0.79716300 0.83523500 0.69790500 1 O O16 1 0.23743300 0.66891800 0.71952600 1 O O17 1 0.76256700 0.33108200 0.28047400 1 O O18 1 0.18923100 0.94314100 0.88932200 1 O O19 1 0.81076900 0.05685900 0.11067800 1 F F20 1 0.04274700 0.60254100 0.23500000 1 F F21 1 0.95725300 0.39745900 0.76500000 1 F F22 1 0.36931300 0.52905100 0.20413200 1 F F23 1 0.63068700 0.47094900 0.79586800 1 F F24 1 0.46379000 0.66542600 0.45370000 1 F F25 1 0.53621000 0.33457400 0.54630000 1 F F26 1 0.32655400 0.80531400 0.30574600 1 F F27 1 0.67344600 0.19468600 0.69425400 1 F F28 1 0.02177000 0.92831200 0.30457900 1 F F29 1 0.97823000 0.07168800 0.69542100 1 F F30 1 0.50936300 0.02243800 0.29428900 1 F F31 1 0.49063700 0.97756200 0.70571100 1 F F32 1 0.25017600 0.89665400 0.11400100 1 F F33 1 0.74982400 0.10334600 0.88599900 1 F F34 1 0.29905000 0.63060000 0.95781100 1 F F35 1 0.70095000 0.36940000 0.04218900 1 F F36 1 0.99835100 0.73244100 0.92507900 1 F F37 1 0.00164900 0.26755900 0.07492100 1 F F38 1 0.49267200 0.82191300 0.91745900 1 F F39 1 0.50732800 0.17808700 0.08254100 1 " 541875,mp-541875,False,0.0,-1.2035168919330361,1999,"# generated using pymatgen data_K3SnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.02613100 _cell_length_b 9.05192800 _cell_length_c 9.22906593 _cell_angle_alpha 64.15437382 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3SnSe3 _chemical_formula_sum 'K12 Sn4 Se12' _cell_volume 979.36195786 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.93134200 0.71207200 0.77565100 1 K K1 1 0.43134200 0.78792800 0.22434900 1 K K2 1 0.06865800 0.28792800 0.22434900 1 K K3 1 0.56865800 0.21207200 0.77565100 1 K K4 1 0.83548100 0.98638800 0.00119800 1 K K5 1 0.33548100 0.51361200 0.99880200 1 K K6 1 0.16451900 0.01361200 0.99880200 1 K K7 1 0.66451900 0.48638800 0.00119800 1 K K8 1 0.78782200 0.18854400 0.44112800 1 K K9 1 0.28782200 0.31145600 0.55887200 1 K K10 1 0.21217800 0.81145600 0.55887200 1 K K11 1 0.71217800 0.68854400 0.44112800 1 Sn Sn12 1 0.99196200 0.37115100 0.65989200 1 Sn Sn13 1 0.49196200 0.12884900 0.34010800 1 Sn Sn14 1 0.00803800 0.62884900 0.34010800 1 Sn Sn15 1 0.50803800 0.87115100 0.65989200 1 Se Se16 1 0.80909400 0.37975000 0.75810100 1 Se Se17 1 0.30909400 0.12025000 0.24189900 1 Se Se18 1 0.19090600 0.62025000 0.24189900 1 Se Se19 1 0.69090600 0.87975000 0.75810100 1 Se Se20 1 0.02891000 0.09602400 0.65410900 1 Se Se21 1 0.52891000 0.40397600 0.34589100 1 Se Se22 1 0.97109000 0.90397600 0.34589100 1 Se Se23 1 0.47109000 0.59602400 0.65410900 1 Se Se24 1 0.12881400 0.43027300 0.82809000 1 Se Se25 1 0.62881400 0.06972700 0.17191000 1 Se Se26 1 0.87118600 0.56972700 0.17191000 1 Se Se27 1 0.37118600 0.93027300 0.82809000 1 " 476,mp-476,False,0.1086864864285717,-0.13909458857142962,1999,"# generated using pymatgen data_Ge3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87722266 _cell_length_b 5.87722266 _cell_length_c 5.87722266 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge3N4 _chemical_formula_sum 'Ge6 N8' _cell_volume 143.54941802 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.12500000 0.12500000 0.12500000 1 Ge Ge1 1 0.62500000 0.12500000 0.12500000 1 Ge Ge2 1 0.12500000 0.12500000 0.62500000 1 Ge Ge3 1 0.12500000 0.62500000 0.12500000 1 Ge Ge4 1 0.50000000 0.50000000 0.50000000 1 Ge Ge5 1 0.75000000 0.75000000 0.75000000 1 N N6 1 0.88316000 0.35051900 0.88316000 1 N N7 1 0.36684000 0.36684000 0.89948100 1 N N8 1 0.36684000 0.36684000 0.36684000 1 N N9 1 0.89948100 0.36684000 0.36684000 1 N N10 1 0.88316000 0.88316000 0.88316000 1 N N11 1 0.35051900 0.88316000 0.88316000 1 N N12 1 0.36684000 0.89948100 0.36684000 1 N N13 1 0.88316000 0.88316000 0.35051900 1 " 541877,mp-541877,False,0.009116589431816813,-1.5032577681818184,1999,"# generated using pymatgen data_TaTeCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67381800 _cell_length_b 9.69504233 _cell_length_c 11.76862771 _cell_angle_alpha 106.23342904 _cell_angle_beta 105.75776687 _cell_angle_gamma 91.00766726 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTeCl9 _chemical_formula_sum 'Ta2 Te2 Cl18' _cell_volume 700.01812759 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.86175800 0.73490800 0.28977600 1 Ta Ta1 1 0.13824200 0.26509200 0.71022400 1 Te Te2 1 0.70363300 0.66315300 0.83473700 1 Te Te3 1 0.29636700 0.33684700 0.16526300 1 Cl Cl4 1 0.11271700 0.74329100 0.47042400 1 Cl Cl5 1 0.88728300 0.25670900 0.52957600 1 Cl Cl6 1 0.72228100 0.49680200 0.28808000 1 Cl Cl7 1 0.27771900 0.50319800 0.71192000 1 Cl Cl8 1 0.00019600 0.94528300 0.27403400 1 Cl Cl9 1 0.99980400 0.05471700 0.72596600 1 Cl Cl10 1 0.08921700 0.60108400 0.17082100 1 Cl Cl11 1 0.91078300 0.39891600 0.82917900 1 Cl Cl12 1 0.60714400 0.69259600 0.08721800 1 Cl Cl13 1 0.39285600 0.30740400 0.91278200 1 Cl Cl14 1 0.62194200 0.84437400 0.38353400 1 Cl Cl15 1 0.37805800 0.15562600 0.61646600 1 Cl Cl16 1 0.03291900 0.79423300 0.93402900 1 Cl Cl17 1 0.96708100 0.20576700 0.06597100 1 Cl Cl18 1 0.72256700 0.63451300 0.63459400 1 Cl Cl19 1 0.27743300 0.36548700 0.36540600 1 Cl Cl20 1 0.52592900 0.87164400 0.84048500 1 Cl Cl21 1 0.47407100 0.12835600 0.15951500 1 " 541878,mp-541878,False,0.0,-1.0452247604583336,1999,"# generated using pymatgen data_K2Ge2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.01193078 _cell_length_b 11.01193078 _cell_length_c 8.94814515 _cell_angle_alpha 79.86509574 _cell_angle_beta 79.86509574 _cell_angle_gamma 90.13531077 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ge2S5 _chemical_formula_sum 'K8 Ge8 S20' _cell_volume 1050.85504977 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.46832900 0.21373100 0.88009600 1 K K1 1 0.78626900 0.53167100 0.61990400 1 K K2 1 0.53167100 0.78627000 0.11990400 1 K K3 1 0.21373000 0.46832900 0.38009600 1 K K4 1 0.78772000 0.93923300 0.61785600 1 K K5 1 0.06076700 0.21228000 0.88214400 1 K K6 1 0.21228000 0.06076700 0.38214400 1 K K7 1 0.93923300 0.78772000 0.11785600 1 Ge Ge8 1 0.52639800 0.26710800 0.40423800 1 Ge Ge9 1 0.73289200 0.47360200 0.09576200 1 Ge Ge10 1 0.47360200 0.73289200 0.59576200 1 Ge Ge11 1 0.26710800 0.52639800 0.90423800 1 Ge Ge12 1 0.26977400 0.86683100 0.88994000 1 Ge Ge13 1 0.13316900 0.73022600 0.61006000 1 Ge Ge14 1 0.73022600 0.13316900 0.11006000 1 Ge Ge15 1 0.86683100 0.26977400 0.38994000 1 S S16 1 0.54169900 0.11468100 0.26007100 1 S S17 1 0.88531900 0.45830100 0.23992900 1 S S18 1 0.45830100 0.88531900 0.73992900 1 S S19 1 0.11468100 0.54169900 0.76007100 1 S S20 1 0.32098400 0.75528000 0.45105900 1 S S21 1 0.24472000 0.67901600 0.04894100 1 S S22 1 0.67901600 0.24472000 0.54894100 1 S S23 1 0.75528000 0.32098400 0.95105900 1 S S24 1 0.35103900 0.24313800 0.55541200 1 S S25 1 0.75686200 0.64896100 0.94458800 1 S S26 1 0.64896100 0.75686200 0.44458800 1 S S27 1 0.24313800 0.35103900 0.05541200 1 S S28 1 0.75299500 0.99316600 0.97019300 1 S S29 1 0.00683400 0.24700500 0.52980700 1 S S30 1 0.24700500 0.00683400 0.02980700 1 S S31 1 0.99316600 0.75299500 0.47019300 1 S S32 1 0.88467700 0.11532300 0.25000000 1 S S33 1 0.11532300 0.88467700 0.75000000 1 S S34 1 0.54496200 0.45503800 0.25000000 1 S S35 1 0.45503800 0.54496200 0.75000000 1 " 541879,mp-541879,False,0.0,-1.0554897734027777,1999,"# generated using pymatgen data_Rb2Ge2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.20735812 _cell_length_b 11.20735812 _cell_length_c 9.30532497 _cell_angle_alpha 79.58785690 _cell_angle_beta 79.58785690 _cell_angle_gamma 90.22607298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ge2S5 _chemical_formula_sum 'Rb8 Ge8 S20' _cell_volume 1129.80857127 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.47483800 0.21059000 0.87411400 1 Rb Rb1 1 0.78941000 0.52516200 0.62588600 1 Rb Rb2 1 0.52516200 0.78941000 0.12588600 1 Rb Rb3 1 0.21059000 0.47483800 0.37411400 1 Rb Rb4 1 0.79138200 0.94040400 0.62743200 1 Rb Rb5 1 0.05959600 0.20861800 0.87256800 1 Rb Rb6 1 0.20861800 0.05959600 0.37256800 1 Rb Rb7 1 0.94040400 0.79138200 0.12743200 1 Ge Ge8 1 0.52715300 0.26716400 0.39907200 1 Ge Ge9 1 0.73283600 0.47284700 0.10092800 1 Ge Ge10 1 0.47284700 0.73283600 0.60092800 1 Ge Ge11 1 0.26716400 0.52715300 0.89907200 1 Ge Ge12 1 0.27016100 0.86218400 0.88504500 1 Ge Ge13 1 0.13781600 0.72983900 0.61495500 1 Ge Ge14 1 0.72983900 0.13781600 0.11495500 1 Ge Ge15 1 0.86218400 0.27016100 0.38504500 1 S S16 1 0.54406200 0.11751600 0.26015400 1 S S17 1 0.88248400 0.45593800 0.23984600 1 S S18 1 0.45593800 0.88248400 0.73984600 1 S S19 1 0.11751600 0.54406200 0.76015400 1 S S20 1 0.32295900 0.75515200 0.46236400 1 S S21 1 0.24484800 0.67704100 0.03763600 1 S S22 1 0.67704100 0.24484800 0.53763600 1 S S23 1 0.75515200 0.32295900 0.96236400 1 S S24 1 0.35463600 0.24361800 0.54513600 1 S S25 1 0.75638200 0.64536400 0.95486400 1 S S26 1 0.64536400 0.75638200 0.45486400 1 S S27 1 0.24361800 0.35463600 0.04513600 1 S S28 1 0.75285600 0.00380100 0.97574500 1 S S29 1 0.99619900 0.24714400 0.52425500 1 S S30 1 0.24714400 0.99619900 0.02425500 1 S S31 1 0.00380100 0.75285600 0.47574500 1 S S32 1 0.88106600 0.11893400 0.25000000 1 S S33 1 0.11893400 0.88106600 0.75000000 1 S S34 1 0.54732400 0.45267600 0.25000000 1 S S35 1 0.45267600 0.54732400 0.75000000 1 " 541880,mp-541880,False,0.0,-0.9600653810243058,1999,"# generated using pymatgen data_Rb2Ge2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.76847916 _cell_length_b 11.76847916 _cell_length_c 9.62574313 _cell_angle_alpha 80.33255301 _cell_angle_beta 80.33255301 _cell_angle_gamma 90.03634015 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ge2Se5 _chemical_formula_sum 'Rb8 Ge8 Se20' _cell_volume 1294.97229333 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.78817200 0.52699400 0.11700700 1 Rb Rb1 1 0.47300600 0.21182800 0.38299300 1 Rb Rb2 1 0.21182800 0.47300600 0.88299300 1 Rb Rb3 1 0.52699400 0.78817200 0.61700700 1 Rb Rb4 1 0.05337000 0.21168800 0.38590500 1 Rb Rb5 1 0.78831200 0.94663000 0.11409500 1 Rb Rb6 1 0.94663000 0.78831200 0.61409500 1 Rb Rb7 1 0.21168800 0.05337000 0.88590500 1 Ge Ge8 1 0.73252400 0.47023800 0.59938500 1 Ge Ge9 1 0.52976200 0.26747600 0.90061500 1 Ge Ge10 1 0.26747600 0.52976200 0.40061500 1 Ge Ge11 1 0.47023800 0.73252400 0.09938500 1 Ge Ge12 1 0.13419500 0.73049200 0.11237900 1 Ge Ge13 1 0.26950800 0.86580500 0.38762100 1 Ge Ge14 1 0.86580500 0.26950800 0.88762100 1 Ge Ge15 1 0.73049200 0.13419500 0.61237900 1 Se Se16 1 0.88786000 0.45586400 0.73789300 1 Se Se17 1 0.54413600 0.11214000 0.76210700 1 Se Se18 1 0.11214000 0.54413600 0.26210700 1 Se Se19 1 0.45586400 0.88786000 0.23789300 1 Se Se20 1 0.24592000 0.68099400 0.54633800 1 Se Se21 1 0.31900600 0.75408000 0.95366200 1 Se Se22 1 0.75408000 0.31900600 0.45366200 1 Se Se23 1 0.68099400 0.24592000 0.04633800 1 Se Se24 1 0.75667600 0.64419200 0.44839000 1 Se Se25 1 0.35580800 0.24332400 0.05161000 1 Se Se26 1 0.24332400 0.35580800 0.55161000 1 Se Se27 1 0.64419200 0.75667600 0.94839000 1 Se Se28 1 0.00533200 0.24630100 0.02954500 1 Se Se29 1 0.75369900 0.99466800 0.47045500 1 Se Se30 1 0.99466800 0.75369900 0.97045500 1 Se Se31 1 0.24630100 0.00533200 0.52954500 1 Se Se32 1 0.88595300 0.11404700 0.75000000 1 Se Se33 1 0.11404700 0.88595300 0.25000000 1 Se Se34 1 0.54572600 0.45427400 0.75000000 1 Se Se35 1 0.45427400 0.54572600 0.25000000 1 " 20308,mp-20308,False,0.0,-0.8408071938888876,1999,"# generated using pymatgen data_TmSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30933300 _cell_length_b 6.90849000 _cell_length_c 7.08271500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmSiRu _chemical_formula_sum 'Tm4 Si4 Ru4' _cell_volume 210.85939450 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.25000000 0.98670900 0.81184000 1 Tm Tm1 1 0.75000000 0.01329100 0.18816000 1 Tm Tm2 1 0.25000000 0.48670900 0.68816000 1 Tm Tm3 1 0.75000000 0.51329100 0.31184000 1 Si Si4 1 0.25000000 0.30164800 0.10615600 1 Si Si5 1 0.75000000 0.69835200 0.89384400 1 Si Si6 1 0.25000000 0.80164800 0.39384400 1 Si Si7 1 0.75000000 0.19835200 0.60615600 1 Ru Ru8 1 0.75000000 0.84518300 0.56647800 1 Ru Ru9 1 0.25000000 0.15481700 0.43352200 1 Ru Ru10 1 0.75000000 0.34518300 0.93352200 1 Ru Ru11 1 0.25000000 0.65481700 0.06647800 1 " 541901,mp-541901,False,0.384275158868423,-0.6859555486315789,1999,"# generated using pymatgen data_KH18OsN6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.13393477 _cell_length_b 10.13393477 _cell_length_c 10.13393431 _cell_angle_alpha 41.57010661 _cell_angle_beta 41.57010661 _cell_angle_gamma 41.57010254 _symmetry_Int_Tables_number 1 _chemical_formula_structural KH18OsN6(ClO2)4 _chemical_formula_sum 'K1 H18 Os1 N6 Cl4 O8' _cell_volume 414.12678366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.56117700 0.19200900 0.17962000 1 H H2 1 0.19200900 0.17962000 0.56117700 1 H H3 1 0.17962000 0.56117700 0.19200900 1 H H4 1 0.43882300 0.80799100 0.82038000 1 H H5 1 0.80799100 0.82038000 0.43882300 1 H H6 1 0.82038000 0.43882300 0.80799100 1 H H7 1 0.64056800 0.14269100 0.00078100 1 H H8 1 0.14269100 0.00078100 0.64056800 1 H H9 1 0.00078100 0.64056800 0.14269100 1 H H10 1 0.35943200 0.85730900 0.99921900 1 H H11 1 0.85730900 0.99921900 0.35943200 1 H H12 1 0.99921900 0.35943200 0.85730900 1 H H13 1 0.63945000 0.94468600 0.24362900 1 H H14 1 0.94468600 0.24362900 0.63945000 1 H H15 1 0.24362900 0.63945000 0.94468600 1 H H16 1 0.36055000 0.05531400 0.75637100 1 H H17 1 0.05531400 0.75637100 0.36055000 1 H H18 1 0.75637100 0.36055000 0.05531400 1 Os Os19 1 0.00000000 0.00000000 0.00000000 1 N N20 1 0.67537100 0.07915900 0.11606200 1 N N21 1 0.07915900 0.11606200 0.67537100 1 N N22 1 0.11606200 0.67537100 0.07915900 1 N N23 1 0.32462900 0.92084100 0.88393800 1 N N24 1 0.92084100 0.88393800 0.32462900 1 N N25 1 0.88393800 0.32462900 0.92084100 1 Cl Cl26 1 0.18501800 0.18501800 0.18501800 1 Cl Cl27 1 0.81498200 0.81498200 0.81498200 1 Cl Cl28 1 0.37591200 0.37591200 0.37591200 1 Cl Cl29 1 0.62408800 0.62408800 0.62408800 1 O O30 1 0.13248000 0.13248000 0.13248000 1 O O31 1 0.86752000 0.86752000 0.86752000 1 O O32 1 0.98175400 0.31992100 0.30732200 1 O O33 1 0.31992100 0.30732200 0.98175400 1 O O34 1 0.30732200 0.98175400 0.31992100 1 O O35 1 0.01824600 0.68007900 0.69267800 1 O O36 1 0.68007900 0.69267800 0.01824600 1 O O37 1 0.69267800 0.01824600 0.68007900 1 " 541910,mp-541910,False,0.034980695147059926,-2.052907978039215,1999,"# generated using pymatgen data_SrMo2(AsO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03441900 _cell_length_b 6.68219900 _cell_length_c 10.68258791 _cell_angle_alpha 88.57582963 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMo2(AsO6)2 _chemical_formula_sum 'Sr2 Mo4 As4 O24' _cell_volume 501.98407181 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.50000000 1 Sr Sr1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.95237800 0.75151400 0.83588700 1 Mo Mo3 1 0.45237800 0.24848600 0.66411300 1 Mo Mo4 1 0.04762200 0.24848600 0.16411300 1 Mo Mo5 1 0.54762200 0.75151400 0.33588700 1 As As6 1 0.95834600 0.74242500 0.15521700 1 As As7 1 0.45834600 0.25757500 0.34478300 1 As As8 1 0.04165400 0.25757500 0.84478300 1 As As9 1 0.54165400 0.74242500 0.65521700 1 O O10 1 0.81429400 0.72312200 0.02694600 1 O O11 1 0.31429400 0.27687800 0.47305400 1 O O12 1 0.18570600 0.27687800 0.97305400 1 O O13 1 0.68570600 0.72312200 0.52694600 1 O O14 1 0.12016000 0.54768800 0.16035500 1 O O15 1 0.62016000 0.45231200 0.33964500 1 O O16 1 0.87984000 0.45231200 0.83964500 1 O O17 1 0.37984000 0.54768800 0.66035500 1 O O18 1 0.09091400 0.96012400 0.13999200 1 O O19 1 0.59091400 0.03987600 0.36000800 1 O O20 1 0.90908600 0.03987600 0.86000800 1 O O21 1 0.40908600 0.96012400 0.63999200 1 O O22 1 0.85325200 0.74258200 0.30042800 1 O O23 1 0.35325200 0.25741800 0.19957200 1 O O24 1 0.14674800 0.25741800 0.69957200 1 O O25 1 0.64674800 0.74258200 0.80042800 1 O O26 1 0.17640500 0.71445800 0.90340500 1 O O27 1 0.67640500 0.28554200 0.59659500 1 O O28 1 0.82359500 0.28554200 0.09659500 1 O O29 1 0.32359500 0.71445800 0.40340500 1 O O30 1 0.00659300 0.75666500 0.67698100 1 O O31 1 0.50659300 0.24333500 0.82301900 1 O O32 1 0.99340700 0.24333500 0.32301900 1 O O33 1 0.49340700 0.75666500 0.17698100 1 " 541911,mp-541911,False,0.0,-2.193805076666667,1999,"# generated using pymatgen data_HfNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.08772825 _cell_length_b 10.08772825 _cell_length_c 10.08772810 _cell_angle_alpha 20.45521405 _cell_angle_beta 20.45521405 _cell_angle_gamma 20.45521041 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfNCl _chemical_formula_sum 'Hf2 N2 Cl2' _cell_volume 109.73124558 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.87752200 0.87752200 0.87752200 1 Hf Hf1 1 0.12247800 0.12247800 0.12247800 1 N N2 1 0.80393200 0.80393200 0.80393200 1 N N3 1 0.19606800 0.19606800 0.19606800 1 Cl Cl4 1 0.60558200 0.60558200 0.60558200 1 Cl Cl5 1 0.39441800 0.39441800 0.39441800 1 " 541863,mp-541863,False,0.141443529795918,-0.12684323910714262,1999,"# generated using pymatgen data_ZnHgC4(SN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.31875487 _cell_length_b 8.31875487 _cell_length_c 8.31875487 _cell_angle_alpha 94.68401984 _cell_angle_beta 94.68401984 _cell_angle_gamma 146.79106633 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnHgC4(SN)4 _chemical_formula_sum 'Zn1 Hg1 C4 S4 N4' _cell_volume 302.14425449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.75000000 0.25000000 0.50000000 1 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.18068200 0.38242800 0.35249700 1 C C3 1 0.61757200 0.97006900 0.79825400 1 C C4 1 0.17181600 0.81931800 0.20174600 1 C C5 1 0.02993100 0.82818400 0.64750300 1 S S6 1 0.40291800 0.44645400 0.27773800 1 S S7 1 0.55354600 0.83128300 0.95646400 1 S S8 1 0.87482000 0.59708200 0.04353600 1 S S9 1 0.16871700 0.12518000 0.72226200 1 N N10 1 0.02804800 0.34341300 0.41031000 1 N N11 1 0.65658700 0.06689700 0.68463500 1 N N12 1 0.38226100 0.97195200 0.31536500 1 N N13 1 0.93310300 0.61773900 0.58969000 1 " 570451,mp-570451,False,0.03880926099999904,-0.6760114940000008,1999,"# generated using pymatgen data_Nb2Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.85207208 _cell_length_b 7.85207208 _cell_length_c 10.65755917 _cell_angle_alpha 57.63843694 _cell_angle_beta 57.63843694 _cell_angle_gamma 27.27981307 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Te3 _chemical_formula_sum 'Nb4 Te6' _cell_volume 251.36824808 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.33358600 0.33358600 0.88135100 1 Nb Nb1 1 0.66641400 0.66641400 0.11864900 1 Nb Nb2 1 0.24387900 0.24387900 0.62610400 1 Nb Nb3 1 0.75612100 0.75612100 0.37389600 1 Te Te4 1 0.58901200 0.58901200 0.67759700 1 Te Te5 1 0.12881100 0.12881100 0.95635800 1 Te Te6 1 0.87712600 0.87712600 0.64916700 1 Te Te7 1 0.12287400 0.12287400 0.35083300 1 Te Te8 1 0.41098800 0.41098800 0.32240300 1 Te Te9 1 0.87118900 0.87118900 0.04364200 1 " 5765,mp-5765,False,0.0,-0.40928275966666516,1999,"# generated using pymatgen data_Nd(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39550500 _cell_length_b 5.39550500 _cell_length_c 3.82414700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(BC)2 _chemical_formula_sum 'Nd2 B4 C4' _cell_volume 111.32655675 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.00000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13792000 0.63792000 0.50000000 1 B B3 1 0.63792000 0.86208000 0.50000000 1 B B4 1 0.86208000 0.36208000 0.50000000 1 B B5 1 0.36208000 0.13792000 0.50000000 1 C C6 1 0.83932800 0.66067200 0.50000000 1 C C7 1 0.33932800 0.83932800 0.50000000 1 C C8 1 0.66067200 0.16067200 0.50000000 1 C C9 1 0.16067200 0.33932800 0.50000000 1 " 569617,mp-569617,False,0.0,-0.7899694130303035,1999,"# generated using pymatgen data_Ca3Zn2(CuP2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04216202 _cell_length_b 4.04216202 _cell_length_c 14.71145200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000031 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Zn2(CuP2)2 _chemical_formula_sum 'Ca3 Zn2 Cu2 P4' _cell_volume 208.16782447 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.26799200 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 0.00000000 0.00000000 0.73200800 1 Zn Zn3 1 0.33333300 0.66666700 0.56185000 1 Zn Zn4 1 0.66666700 0.33333300 0.43815000 1 Cu Cu5 1 0.33333300 0.66666700 0.13542300 1 Cu Cu6 1 0.66666700 0.33333300 0.86457700 1 P P7 1 0.33333300 0.66666700 0.86594400 1 P P8 1 0.66666700 0.33333300 0.13405600 1 P P9 1 0.33333300 0.66666700 0.38938300 1 P P10 1 0.66666700 0.33333300 0.61061700 1 " 1192718,mp-1192718,False,0.0,-1.1944654339285716,1999,"# generated using pymatgen data_SbH5(Cl3O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07866045 _cell_length_b 7.07866045 _cell_length_c 13.56446826 _cell_angle_alpha 69.46092184 _cell_angle_beta 69.46092184 _cell_angle_gamma 61.49240627 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbH5(Cl3O)2 _chemical_formula_sum 'Sb2 H10 Cl12 O4' _cell_volume 545.23814649 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.50000000 0.00000000 0.50000000 1 Sb Sb1 1 0.00000000 0.50000000 0.00000000 1 H H2 1 0.71842400 0.28157600 0.75000000 1 H H3 1 0.28157600 0.71842400 0.25000000 1 H H4 1 0.69459200 0.13099500 0.66686900 1 H H5 1 0.86900500 0.30540800 0.83313100 1 H H6 1 0.30540800 0.86900500 0.33313100 1 H H7 1 0.13099500 0.69459200 0.16686900 1 H H8 1 0.77226400 0.32964100 0.60076600 1 H H9 1 0.67035900 0.22773600 0.89923400 1 H H10 1 0.22773600 0.67035900 0.39923400 1 H H11 1 0.32964100 0.77226400 0.10076600 1 Cl Cl12 1 0.23454500 0.32731500 0.56757700 1 Cl Cl13 1 0.67268500 0.76545500 0.93242300 1 Cl Cl14 1 0.76545500 0.67268500 0.43242300 1 Cl Cl15 1 0.32731500 0.23454500 0.06757700 1 Cl Cl16 1 0.34285400 0.14875800 0.34123800 1 Cl Cl17 1 0.85124200 0.65714600 0.15876200 1 Cl Cl18 1 0.65714600 0.85124200 0.65876200 1 Cl Cl19 1 0.14875800 0.34285400 0.84123800 1 Cl Cl20 1 0.24622900 0.82772500 0.59241800 1 Cl Cl21 1 0.17227500 0.75377100 0.90758200 1 Cl Cl22 1 0.75377100 0.17227500 0.40758200 1 Cl Cl23 1 0.82772500 0.24622900 0.09241800 1 O O24 1 0.68750900 0.27330200 0.66953800 1 O O25 1 0.72669800 0.31249100 0.83046200 1 O O26 1 0.31249100 0.72669800 0.33046200 1 O O27 1 0.27330200 0.68750900 0.16953800 1 " 510359,mp-510359,False,0.02581765725000107,-0.6933867762499997,1999,"# generated using pymatgen data_CeSn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91768507 _cell_length_b 8.91768507 _cell_length_c 9.65164000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.05812759 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSn2Rh _chemical_formula_sum 'Ce4 Sn8 Rh4' _cell_volume 383.09928862 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.70440400 0.29559600 0.75000000 1 Ce Ce1 1 0.29559600 0.70440400 0.25000000 1 Ce Ce2 1 0.50000000 0.50000000 0.50000000 1 Ce Ce3 1 0.50000000 0.50000000 0.00000000 1 Sn Sn4 1 0.69847800 0.30152200 0.41028900 1 Sn Sn5 1 0.30152200 0.69847800 0.58971100 1 Sn Sn6 1 0.30152200 0.69847800 0.91028900 1 Sn Sn7 1 0.69847800 0.30152200 0.08971100 1 Sn Sn8 1 0.90978500 0.09021500 0.75000000 1 Sn Sn9 1 0.09021500 0.90978500 0.25000000 1 Sn Sn10 1 0.07391400 0.92608600 0.75000000 1 Sn Sn11 1 0.92608600 0.07391400 0.25000000 1 Rh Rh12 1 0.85369000 0.14631000 0.49386500 1 Rh Rh13 1 0.14631000 0.85369000 0.50613500 1 Rh Rh14 1 0.14631000 0.85369000 0.99386500 1 Rh Rh15 1 0.85369000 0.14631000 0.00613500 1 " 570301,mp-570301,False,0.04153904250000018,-0.5927742845833333,1999,"# generated using pymatgen data_AgBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15470900 _cell_length_b 4.11215900 _cell_length_c 5.84579122 _cell_angle_alpha 88.85158490 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBr _chemical_formula_sum 'Ag2 Br2' _cell_volume 99.85425283 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.75000000 0.79147500 0.23988300 1 Ag Ag1 1 0.25000000 0.20852500 0.76011700 1 Br Br2 1 0.25000000 0.27686800 0.25540500 1 Br Br3 1 0.75000000 0.72313200 0.74459500 1 " 1079649,mp-1079649,False,0.42790777375000033,0.42790777375000033,1999,"# generated using pymatgen data_Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07791981 _cell_length_b 5.07791981 _cell_length_c 5.18306700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.99725284 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si _chemical_formula_sum Si8 _cell_volume 116.89321424 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.34438000 0.34438000 0.82587000 1 Si Si1 1 0.65562000 0.65562000 0.17413000 1 Si Si2 1 0.15562000 0.15562000 0.32587000 1 Si Si3 1 0.84438000 0.84438000 0.67413000 1 Si Si4 1 0.70571500 0.29428500 0.50000000 1 Si Si5 1 0.20571500 0.79428500 0.00000000 1 Si Si6 1 0.29428500 0.70571500 0.50000000 1 Si Si7 1 0.79428500 0.20571500 0.00000000 1 " 5546,mp-5546,False,0.044197864958335664,-0.367530705916667,1999,"# generated using pymatgen data_Cu8GeS6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96708600 _cell_length_b 7.03711400 _cell_length_c 9.81899500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu8GeS6 _chemical_formula_sum 'Cu16 Ge2 S12' _cell_volume 481.40743886 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.30096000 0.00000000 0.46125800 1 Cu Cu1 1 0.69904000 0.50000000 0.96125800 1 Cu Cu2 1 0.48078900 0.79794300 0.25688700 1 Cu Cu3 1 0.51921100 0.70205700 0.75688700 1 Cu Cu4 1 0.51921100 0.29794300 0.75688700 1 Cu Cu5 1 0.48078900 0.20205700 0.25688700 1 Cu Cu6 1 0.88159300 0.79276600 0.85822100 1 Cu Cu7 1 0.11840700 0.70723400 0.35822100 1 Cu Cu8 1 0.11840700 0.29276600 0.35822100 1 Cu Cu9 1 0.88159300 0.20723400 0.85822100 1 Cu Cu10 1 0.83420200 0.76772500 0.13650500 1 Cu Cu11 1 0.16579800 0.73227500 0.63650500 1 Cu Cu12 1 0.16579800 0.26772500 0.63650500 1 Cu Cu13 1 0.83420200 0.23227500 0.13650500 1 Cu Cu14 1 0.39048700 0.00000000 0.02811900 1 Cu Cu15 1 0.60951300 0.50000000 0.52811900 1 Ge Ge16 1 0.24874400 0.50000000 0.01015000 1 Ge Ge17 1 0.75125600 0.00000000 0.51015000 1 S S18 1 0.27728500 0.50000000 0.50636400 1 S S19 1 0.72271500 0.00000000 0.00636400 1 S S20 1 0.24253200 0.76218000 0.88710000 1 S S21 1 0.75746800 0.73782000 0.38710000 1 S S22 1 0.75746800 0.26218000 0.38710000 1 S S23 1 0.24253200 0.23782000 0.88710000 1 S S24 1 0.99021700 0.00000000 0.66211800 1 S S25 1 0.00978300 0.50000000 0.16211800 1 S S26 1 0.49508000 0.00000000 0.64426000 1 S S27 1 0.50492000 0.50000000 0.14426000 1 S S28 1 0.21770000 0.00000000 0.24230600 1 S S29 1 0.78230000 0.50000000 0.74230600 1 " 1192816,mp-1192816,False,0.0,-1.1691744411891933,1999,"# generated using pymatgen data_Cs3SbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.87273400 _cell_length_b 10.87273400 _cell_length_c 10.87273400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3SbSe3 _chemical_formula_sum 'Cs12 Sb4 Se12' _cell_volume 1285.33486967 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.18656200 0.68656200 0.81343800 1 Cs Cs1 1 0.68656200 0.81343800 0.18656200 1 Cs Cs2 1 0.81343800 0.18656200 0.68656200 1 Cs Cs3 1 0.31343800 0.31343800 0.31343800 1 Cs Cs4 1 0.92523200 0.42523200 0.07476800 1 Cs Cs5 1 0.42523200 0.07476800 0.92523200 1 Cs Cs6 1 0.07476800 0.92523200 0.42523200 1 Cs Cs7 1 0.57476800 0.57476800 0.57476800 1 Cs Cs8 1 0.68961600 0.18961600 0.31038400 1 Cs Cs9 1 0.18961600 0.31038400 0.68961600 1 Cs Cs10 1 0.31038400 0.68961600 0.18961600 1 Cs Cs11 1 0.81038400 0.81038400 0.81038400 1 Sb Sb12 1 0.47503800 0.97503800 0.52496200 1 Sb Sb13 1 0.97503800 0.52496200 0.47503800 1 Sb Sb14 1 0.52496200 0.47503800 0.97503800 1 Sb Sb15 1 0.02496200 0.02496200 0.02496200 1 Se Se16 1 0.00699000 0.79721300 0.09576600 1 Se Se17 1 0.90423400 0.50699000 0.70278700 1 Se Se18 1 0.29721300 0.40423400 0.99301000 1 Se Se19 1 0.50699000 0.70278700 0.90423400 1 Se Se20 1 0.40423400 0.99301000 0.29721300 1 Se Se21 1 0.79721300 0.09576600 0.00699000 1 Se Se22 1 0.99301000 0.29721300 0.40423400 1 Se Se23 1 0.09576600 0.00699000 0.79721300 1 Se Se24 1 0.70278700 0.90423400 0.50699000 1 Se Se25 1 0.49301000 0.20278700 0.59576600 1 Se Se26 1 0.59576600 0.49301000 0.20278700 1 Se Se27 1 0.20278700 0.59576600 0.49301000 1 " 510479,mp-510479,False,0.03438533995368864,-2.7782417352777773,1999,"# generated using pymatgen data_BaEu2ZnO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84281100 _cell_length_b 7.30411500 _cell_length_c 12.68675500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaEu2ZnO5 _chemical_formula_sum 'Ba4 Eu8 Zn4 O20' _cell_volume 541.42710495 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.92370400 0.90063000 1 Ba Ba1 1 0.75000000 0.07629600 0.09937000 1 Ba Ba2 1 0.75000000 0.42370400 0.59937000 1 Ba Ba3 1 0.25000000 0.57629600 0.40063000 1 Eu Eu4 1 0.25000000 0.11771400 0.28986400 1 Eu Eu5 1 0.75000000 0.88228600 0.71013600 1 Eu Eu6 1 0.75000000 0.61771400 0.21013600 1 Eu Eu7 1 0.25000000 0.38228600 0.78986400 1 Eu Eu8 1 0.25000000 0.39453300 0.07228200 1 Eu Eu9 1 0.75000000 0.60546700 0.92771800 1 Eu Eu10 1 0.75000000 0.89453300 0.42771800 1 Eu Eu11 1 0.25000000 0.10546700 0.57228200 1 Zn Zn12 1 0.25000000 0.69437000 0.65004600 1 Zn Zn13 1 0.75000000 0.30563000 0.34995400 1 Zn Zn14 1 0.75000000 0.19437000 0.84995400 1 Zn Zn15 1 0.25000000 0.80563000 0.15004600 1 O O16 1 0.99230700 0.17168500 0.43596500 1 O O17 1 0.49230700 0.82831500 0.56403500 1 O O18 1 0.00769300 0.67168500 0.06403500 1 O O19 1 0.50769300 0.32831500 0.93596500 1 O O20 1 0.00769300 0.82831500 0.56403500 1 O O21 1 0.50769300 0.17168500 0.43596500 1 O O22 1 0.99230700 0.32831500 0.93596500 1 O O23 1 0.49230700 0.67168500 0.06403500 1 O O24 1 0.50522900 0.35320400 0.22615200 1 O O25 1 0.00522900 0.64679600 0.77384800 1 O O26 1 0.49477100 0.85320400 0.27384800 1 O O27 1 0.99477100 0.14679600 0.72615200 1 O O28 1 0.49477100 0.64679600 0.77384800 1 O O29 1 0.99477100 0.35320400 0.22615200 1 O O30 1 0.50522900 0.14679600 0.72615200 1 O O31 1 0.00522900 0.85320400 0.27384800 1 O O32 1 0.25000000 0.06637800 0.09852600 1 O O33 1 0.75000000 0.93362200 0.90147400 1 O O34 1 0.75000000 0.56637800 0.40147400 1 O O35 1 0.25000000 0.43362200 0.59852600 1 " 510517,mp-510517,False,0.012186468846157261,-1.8780845319871788,1999,"# generated using pymatgen data_Fe2PH2CO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90288600 _cell_length_b 8.12545100 _cell_length_c 15.82057039 _cell_angle_alpha 64.31888497 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2PH2CO7 _chemical_formula_sum 'Fe8 P4 H8 C4 O28' _cell_volume 568.00503485 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.45894600 0.93370500 0.35939200 1 Fe Fe1 1 0.95894600 0.06629500 0.14060800 1 Fe Fe2 1 0.54105400 0.06629500 0.64060800 1 Fe Fe3 1 0.04105400 0.93370500 0.85939200 1 Fe Fe4 1 0.96741600 0.60656300 0.30403100 1 Fe Fe5 1 0.46741600 0.39343700 0.19596900 1 Fe Fe6 1 0.03258400 0.39343700 0.69596900 1 Fe Fe7 1 0.53258400 0.60656300 0.80403100 1 P P8 1 0.52085900 0.80690000 0.19221700 1 P P9 1 0.02085900 0.19310000 0.30778300 1 P P10 1 0.47914100 0.19310000 0.80778300 1 P P11 1 0.97914100 0.80690000 0.69221700 1 H H12 1 0.74441200 0.86147000 0.52199700 1 H H13 1 0.24441200 0.13853000 0.97800300 1 H H14 1 0.25558800 0.13853000 0.47800300 1 H H15 1 0.75558800 0.86147000 0.02199700 1 H H16 1 0.51199500 0.71313400 0.53245600 1 H H17 1 0.01199500 0.28686600 0.96754400 1 H H18 1 0.48800500 0.28686600 0.46754400 1 H H19 1 0.98800500 0.71313400 0.03245600 1 C C20 1 0.88245400 0.43162100 0.50846100 1 C C21 1 0.38245400 0.56837900 0.99153900 1 C C22 1 0.11754600 0.56837900 0.49153900 1 C C23 1 0.61754600 0.43162100 0.00846100 1 O O24 1 0.14144500 0.05311400 0.40155200 1 O O25 1 0.64144500 0.94688600 0.09844800 1 O O26 1 0.85855500 0.94688600 0.59844800 1 O O27 1 0.35855500 0.05311400 0.90155200 1 O O28 1 0.70600900 0.18554400 0.30423800 1 O O29 1 0.20600900 0.81445600 0.19576200 1 O O30 1 0.29399100 0.81445600 0.69576200 1 O O31 1 0.79399100 0.18554400 0.80423800 1 O O32 1 0.64991400 0.79674500 0.48913500 1 O O33 1 0.14991400 0.20325500 0.01086500 1 O O34 1 0.35008600 0.20325500 0.51086500 1 O O35 1 0.85008600 0.79674500 0.98913500 1 O O36 1 0.65898100 0.85070800 0.27059100 1 O O37 1 0.15898100 0.14929200 0.22940900 1 O O38 1 0.34101900 0.14929200 0.72940900 1 O O39 1 0.84101900 0.85070800 0.77059100 1 O O40 1 0.18308800 0.66837400 0.40625900 1 O O41 1 0.68308800 0.33162600 0.09374100 1 O O42 1 0.81691200 0.33162600 0.59374100 1 O O43 1 0.31691200 0.66837400 0.90625900 1 O O44 1 0.62292900 0.60963100 0.21608700 1 O O45 1 0.12292900 0.39036900 0.28391300 1 O O46 1 0.37707100 0.39036900 0.78391300 1 O O47 1 0.87707100 0.60963100 0.71608700 1 O O48 1 0.77095900 0.43060100 0.43681400 1 O O49 1 0.27095900 0.56939900 0.06318600 1 O O50 1 0.22904100 0.56939900 0.56318600 1 O O51 1 0.72904100 0.43060100 0.93681400 1 " 1192893,mp-1192893,False,0.3571678948076924,-1.3631978873076929,1999,"# generated using pymatgen data_Zr(AsO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58587387 _cell_length_b 6.95637400 _cell_length_c 12.46583581 _cell_angle_alpha 90.00000000 _cell_angle_beta 102.15476924 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(AsO5)2 _chemical_formula_sum 'Zr2 As4 O20' _cell_volume 473.53145322 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.17937500 0.74776100 0.86255800 1 Zr Zr1 1 0.82062500 0.24776100 0.13744200 1 As As2 1 0.76313700 0.74294700 0.06147800 1 As As3 1 0.23686300 0.24294700 0.93852200 1 As As4 1 0.58766600 0.64024600 0.67515600 1 As As5 1 0.41233400 0.14024600 0.32484400 1 O O6 1 0.93587100 0.74351200 0.96407300 1 O O7 1 0.06412900 0.24351200 0.03592700 1 O O8 1 0.82742800 0.54582400 0.14317500 1 O O9 1 0.17257200 0.04582400 0.85682500 1 O O10 1 0.81571900 0.94375100 0.14126100 1 O O11 1 0.18428100 0.44375100 0.85873900 1 O O12 1 0.46260800 0.73942500 0.99605300 1 O O13 1 0.53739200 0.23942500 0.00394700 1 O O14 1 0.88752700 0.72335600 0.70960800 1 O O15 1 0.11247300 0.22335600 0.29039200 1 O O16 1 0.41910900 0.75574800 0.75269800 1 O O17 1 0.58089100 0.25574800 0.24730200 1 O O18 1 0.58835500 0.39013400 0.67164400 1 O O19 1 0.41164500 0.89013400 0.32835600 1 O O20 1 0.45289400 0.64786800 0.53620100 1 O O21 1 0.54710600 0.14786800 0.46379900 1 O O22 1 0.01069900 0.91986500 0.34133700 1 O O23 1 0.98930100 0.41986500 0.65866300 1 O O24 1 0.92812900 0.06286300 0.48362500 1 O O25 1 0.07187100 0.56286300 0.51637500 1 " 559481,mp-559481,False,0.0,-2.7707274641666664,1999,"# generated using pymatgen data_BaVClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34938000 _cell_length_b 7.54383900 _cell_length_c 10.65338000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaVClO3 _chemical_formula_sum 'Ba4 V4 Cl4 O12' _cell_volume 429.91567409 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.59805700 0.30689500 1 Ba Ba1 1 0.25000000 0.40194300 0.69310500 1 Ba Ba2 1 0.25000000 0.09805700 0.19310500 1 Ba Ba3 1 0.75000000 0.90194300 0.80689500 1 V V4 1 0.25000000 0.94797900 0.53931900 1 V V5 1 0.25000000 0.55202100 0.03931900 1 V V6 1 0.75000000 0.05202100 0.46068100 1 V V7 1 0.75000000 0.44797900 0.96068100 1 Cl Cl8 1 0.75000000 0.92649700 0.10598600 1 Cl Cl9 1 0.25000000 0.42649700 0.39401400 1 Cl Cl10 1 0.25000000 0.07350300 0.89401400 1 Cl Cl11 1 0.75000000 0.57350300 0.60598600 1 O O12 1 0.99359400 0.40600200 0.09349500 1 O O13 1 0.49359400 0.90600200 0.40650500 1 O O14 1 0.50640600 0.09399800 0.59349500 1 O O15 1 0.00640600 0.90600200 0.40650500 1 O O16 1 0.75000000 0.28233700 0.85927700 1 O O17 1 0.25000000 0.71766300 0.14072300 1 O O18 1 0.49359400 0.59399800 0.90650500 1 O O19 1 0.50640600 0.40600200 0.09349500 1 O O20 1 0.99359400 0.09399800 0.59349500 1 O O21 1 0.75000000 0.21766300 0.35927700 1 O O22 1 0.25000000 0.78233700 0.64072300 1 O O23 1 0.00640600 0.59399800 0.90650500 1 " 570102,mp-570102,False,0.0,-0.6004999069999997,1999,"# generated using pymatgen data_HoSiRu2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88932108 _cell_length_b 5.88932108 _cell_length_c 7.14907200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.46311880 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSiRu2C _chemical_formula_sum 'Ho2 Si2 Ru4 C2' _cell_volume 151.07456163 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.54668200 0.45331800 0.25000000 1 Ho Ho1 1 0.45331800 0.54668200 0.75000000 1 Si Si2 1 0.26842000 0.73158000 0.25000000 1 Si Si3 1 0.73158000 0.26842000 0.75000000 1 Ru Ru4 1 0.83615800 0.16384200 0.44324700 1 Ru Ru5 1 0.16384200 0.83615800 0.94324700 1 Ru Ru6 1 0.16384200 0.83615800 0.55675300 1 Ru Ru7 1 0.83615800 0.16384200 0.05675300 1 C C8 1 0.00000000 0.00000000 0.50000000 1 C C9 1 0.00000000 0.00000000 0.00000000 1 " 20240,mp-20240,False,0.0,-0.6635041049999999,1999,"# generated using pymatgen data_YbIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59470073 _cell_length_b 5.59470113 _cell_length_c 7.95835300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 132.72738316 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn2Pd _chemical_formula_sum 'Yb2 In4 Pd2' _cell_volume 182.98782682 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.06667300 0.93332700 0.25000000 1 Yb Yb1 1 0.93332700 0.06667300 0.75000000 1 In In2 1 0.64355700 0.35644300 0.55285000 1 In In3 1 0.35644300 0.64355700 0.44715000 1 In In4 1 0.64355700 0.35644300 0.94715000 1 In In5 1 0.35644300 0.64355700 0.05285000 1 Pd Pd6 1 0.21729400 0.78270600 0.75000000 1 Pd Pd7 1 0.78270600 0.21729400 0.25000000 1 " 20208,mp-20208,False,0.0,-0.33414222227272783,1999,"# generated using pymatgen data_Sm(Sn3Ru2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96769512 _cell_length_b 6.96769512 _cell_length_c 6.96769512 _cell_angle_alpha 120.22220633 _cell_angle_beta 120.22220633 _cell_angle_gamma 89.61555631 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm(Sn3Ru2)2 _chemical_formula_sum 'Sm1 Sn6 Ru4' _cell_volume 238.38598973 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.00000000 0.50000000 0.50000000 1 Sn Sn2 1 0.47070300 0.47070300 0.35282800 1 Sn Sn3 1 0.52929700 0.88212500 0.00000000 1 Sn Sn4 1 0.88212500 0.52929700 0.00000000 1 Sn Sn5 1 0.11787500 0.11787500 0.64717200 1 Sn Sn6 1 0.50000000 0.00000000 0.50000000 1 Ru Ru7 1 0.40503200 0.40503200 0.65457100 1 Ru Ru8 1 0.75046100 0.75046100 0.34542900 1 Ru Ru9 1 0.24953900 0.59496800 0.00000000 1 Ru Ru10 1 0.59496800 0.24953900 0.00000000 1 " 510642,mp-510642,False,0.0031677892307682143,-2.0269773482051288,1999,"# generated using pymatgen data_CuNi2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.57848600 _cell_length_b 4.73046000 _cell_length_c 7.98447984 _cell_angle_alpha 54.16038660 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNi2(PO4)2 _chemical_formula_sum 'Cu2 Ni4 P4 O16' _cell_volume 293.28184865 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.50000000 0.00000000 0.50000000 1 Ni Ni2 1 0.62558700 0.17484800 0.85180700 1 Ni Ni3 1 0.12558700 0.82515200 0.64819300 1 Ni Ni4 1 0.37441300 0.82515200 0.14819300 1 Ni Ni5 1 0.87441300 0.17484800 0.35180700 1 P P6 1 0.82375200 0.66041400 0.85033600 1 P P7 1 0.32375200 0.33958600 0.64966400 1 P P8 1 0.17624800 0.33958600 0.14966400 1 P P9 1 0.67624800 0.66041400 0.35033600 1 O O10 1 0.88884100 0.61269900 0.04609800 1 O O11 1 0.38884100 0.38730100 0.45390200 1 O O12 1 0.11115900 0.38730100 0.95390200 1 O O13 1 0.61115900 0.61269900 0.54609800 1 O O14 1 0.67264400 0.78479900 0.82525200 1 O O15 1 0.17264400 0.21520100 0.67474800 1 O O16 1 0.32735600 0.21520100 0.17474800 1 O O17 1 0.82735600 0.78479900 0.32525200 1 O O18 1 0.91756900 0.91606700 0.66001000 1 O O19 1 0.41756900 0.08393300 0.83999000 1 O O20 1 0.32424100 0.70177700 0.61487300 1 O O21 1 0.82424100 0.29822300 0.88512700 1 O O22 1 0.67575900 0.29822300 0.38512700 1 O O23 1 0.17575900 0.70177700 0.11487300 1 O O24 1 0.58243100 0.91606700 0.16001000 1 O O25 1 0.08243100 0.08393300 0.33999000 1 " 1192982,mp-1192982,False,0.14408855683036315,-2.537439113690477,1999,"# generated using pymatgen data_Ba2CuP2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48819908 _cell_length_b 8.48819908 _cell_length_c 12.68471861 _cell_angle_alpha 59.06893634 _cell_angle_beta 59.06893634 _cell_angle_gamma 34.95176647 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CuP2O9 _chemical_formula_sum 'Ba4 Cu2 P4 O18' _cell_volume 441.05248162 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.83957000 0.36668900 0.31232500 1 Ba Ba1 1 0.63331100 0.16043000 0.18767500 1 Ba Ba2 1 0.16043000 0.63331100 0.68767500 1 Ba Ba3 1 0.36668900 0.83957000 0.81232500 1 Cu Cu4 1 0.00000000 0.50000000 0.50000000 1 Cu Cu5 1 0.50000000 0.00000000 0.00000000 1 P P6 1 0.61547100 0.08615300 0.52923600 1 P P7 1 0.91384700 0.38452900 0.97076400 1 P P8 1 0.38452900 0.91384700 0.47076400 1 P P9 1 0.08615300 0.61547100 0.02923600 1 O O10 1 0.78127900 0.77432800 0.59331300 1 O O11 1 0.22567200 0.21872100 0.90668700 1 O O12 1 0.21872100 0.22567200 0.40668700 1 O O13 1 0.77432800 0.78127900 0.09331300 1 O O14 1 0.29558700 0.27566500 0.58021300 1 O O15 1 0.72433500 0.70441300 0.91978700 1 O O16 1 0.70441300 0.72433500 0.41978700 1 O O17 1 0.27566500 0.29558700 0.08021300 1 O O18 1 0.67981300 0.15797000 0.57958600 1 O O19 1 0.84203000 0.32018700 0.92041400 1 O O20 1 0.32018700 0.84203000 0.42041400 1 O O21 1 0.15797000 0.67981300 0.07958600 1 O O22 1 0.69750900 0.12225400 0.38651500 1 O O23 1 0.87774600 0.30249100 0.11348500 1 O O24 1 0.30249100 0.87774600 0.61348500 1 O O25 1 0.12225400 0.69750900 0.88651500 1 O O26 1 0.67712200 0.32287800 0.75000000 1 O O27 1 0.32287800 0.67712200 0.25000000 1 " 1193018,mp-1193018,False,0.405131131250001,-1.2671153027884614,1999,"# generated using pymatgen data_Pb4S2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47032100 _cell_length_b 7.95759809 _cell_length_c 10.47256778 _cell_angle_alpha 89.99395376 _cell_angle_beta 101.13801877 _cell_angle_gamma 91.81813036 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb4S2O7 _chemical_formula_sum 'Pb8 S4 O14' _cell_volume 528.78123957 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.74601800 0.87692300 0.01290900 1 Pb Pb1 1 0.25398200 0.12307700 0.98709100 1 Pb Pb2 1 0.27652100 0.36643700 0.68445300 1 Pb Pb3 1 0.72347900 0.63356300 0.31554700 1 Pb Pb4 1 0.32414100 0.90496100 0.69455600 1 Pb Pb5 1 0.67585900 0.09503900 0.30544400 1 Pb Pb6 1 0.71265000 0.36907700 0.96776400 1 Pb Pb7 1 0.28735000 0.63092300 0.03223600 1 S S8 1 0.77492000 0.84312200 0.57801900 1 S S9 1 0.22508000 0.15687800 0.42198100 1 S S10 1 0.81194100 0.62724200 0.68884800 1 S S11 1 0.18805900 0.37275800 0.31115200 1 O O12 1 0.79597600 0.47832600 0.60503400 1 O O13 1 0.20402400 0.52167400 0.39496600 1 O O14 1 0.02331900 0.64894000 0.77484200 1 O O15 1 0.97668100 0.35106000 0.22515800 1 O O16 1 0.64323100 0.62656600 0.76838000 1 O O17 1 0.35676900 0.37343400 0.23162000 1 O O18 1 0.39527400 0.86280300 0.92157100 1 O O19 1 0.60472600 0.13719700 0.07842900 1 O O20 1 0.35403600 0.39326000 0.91906800 1 O O21 1 0.64596400 0.60674000 0.08093200 1 O O22 1 0.15101900 0.12127100 0.76557300 1 O O23 1 0.84898100 0.87872900 0.23442700 1 O O24 1 0.51118700 0.15508200 0.75565200 1 O O25 1 0.48881300 0.84491800 0.24434800 1 " 1193021,mp-1193021,False,0.0,-1.0486232341133004,1999,"# generated using pymatgen data_Cs3SnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.62005030 _cell_length_b 11.62005030 _cell_length_c 10.55194469 _cell_angle_alpha 85.19282230 _cell_angle_beta 85.19282230 _cell_angle_gamma 79.05233318 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3SnTe3 _chemical_formula_sum 'Cs12 Sn4 Te12' _cell_volume 1390.57223320 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.60395000 0.39605000 0.25000000 1 Cs Cs1 1 0.39605000 0.60395000 0.75000000 1 Cs Cs2 1 0.91424500 0.08575500 0.25000000 1 Cs Cs3 1 0.08575500 0.91424500 0.75000000 1 Cs Cs4 1 0.78618900 0.40313400 0.86380500 1 Cs Cs5 1 0.59686600 0.21381100 0.63619500 1 Cs Cs6 1 0.21381100 0.59686600 0.13619500 1 Cs Cs7 1 0.40313400 0.78618900 0.36380500 1 Cs Cs8 1 0.75488300 0.80777000 0.68557500 1 Cs Cs9 1 0.19223000 0.24511700 0.81442500 1 Cs Cs10 1 0.24511700 0.19223000 0.31442500 1 Cs Cs11 1 0.80777000 0.75488300 0.18557500 1 Sn Sn12 1 0.91723300 0.43439300 0.45479000 1 Sn Sn13 1 0.56560700 0.08276700 0.04521000 1 Sn Sn14 1 0.08276700 0.56560700 0.54521000 1 Sn Sn15 1 0.43439300 0.91723300 0.95479000 1 Te Te16 1 0.04733200 0.58111600 0.80914800 1 Te Te17 1 0.41888400 0.95266800 0.69085200 1 Te Te18 1 0.95266800 0.41888400 0.19085200 1 Te Te19 1 0.58111600 0.04733200 0.30914800 1 Te Te20 1 0.05023100 0.78923100 0.42319100 1 Te Te21 1 0.21076900 0.94976900 0.07680900 1 Te Te22 1 0.94976900 0.21076900 0.57680900 1 Te Te23 1 0.78923100 0.05023100 0.92319100 1 Te Te24 1 0.68795500 0.54909200 0.52275100 1 Te Te25 1 0.45090800 0.31204500 0.97724900 1 Te Te26 1 0.31204500 0.45090800 0.47724900 1 Te Te27 1 0.54909200 0.68795500 0.02275100 1 " 510697,mp-510697,False,0.0,-0.4340186894999997,1999,"# generated using pymatgen data_Zn5B3Rh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86281900 _cell_length_b 11.13086800 _cell_length_c 11.84137200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn5B3Rh7 _chemical_formula_sum 'Zn10 B6 Rh14' _cell_volume 377.33313879 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.25000000 0.80873100 1 Zn Zn1 1 0.50000000 0.75000000 0.19126900 1 Zn Zn2 1 0.50000000 0.95113800 0.86632600 1 Zn Zn3 1 0.50000000 0.04886200 0.13367400 1 Zn Zn4 1 0.50000000 0.45113800 0.13367400 1 Zn Zn5 1 0.50000000 0.54886200 0.86632600 1 Zn Zn6 1 0.50000000 0.86916600 0.65094700 1 Zn Zn7 1 0.50000000 0.13083400 0.34905300 1 Zn Zn8 1 0.50000000 0.36916600 0.34905300 1 Zn Zn9 1 0.50000000 0.63083400 0.65094700 1 B B10 1 0.50000000 0.25000000 0.04034300 1 B B11 1 0.50000000 0.75000000 0.95965700 1 B B12 1 0.50000000 0.38330600 0.59373800 1 B B13 1 0.50000000 0.61669400 0.40626200 1 B B14 1 0.50000000 0.88330600 0.40626200 1 B B15 1 0.50000000 0.11669400 0.59373800 1 Rh Rh16 1 0.00000000 0.50000000 0.50000000 1 Rh Rh17 1 0.00000000 0.00000000 0.50000000 1 Rh Rh18 1 0.00000000 0.25000000 0.18200500 1 Rh Rh19 1 0.00000000 0.75000000 0.81799500 1 Rh Rh20 1 0.00000000 0.25000000 0.52801800 1 Rh Rh21 1 0.00000000 0.75000000 0.47198200 1 Rh Rh22 1 0.00000000 0.37369000 0.96250500 1 Rh Rh23 1 0.00000000 0.62631000 0.03749500 1 Rh Rh24 1 0.00000000 0.87369000 0.03749500 1 Rh Rh25 1 0.00000000 0.12631000 0.96250500 1 Rh Rh26 1 0.00000000 0.42321500 0.72056800 1 Rh Rh27 1 0.00000000 0.57678500 0.27943200 1 Rh Rh28 1 0.00000000 0.92321500 0.27943200 1 Rh Rh29 1 0.00000000 0.07678500 0.72056800 1 " 1193056,mp-1193056,False,0.0,-2.1194140513908044,1999,"# generated using pymatgen data_Cs2Mo3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58922957 _cell_length_b 8.58922957 _cell_length_c 9.71100612 _cell_angle_alpha 83.46252179 _cell_angle_beta 83.46252179 _cell_angle_gamma 60.43194361 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Mo3O10 _chemical_formula_sum 'Cs4 Mo6 O20' _cell_volume 617.69570550 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.24337300 0.40054900 0.66030000 1 Cs Cs1 1 0.59945100 0.75662700 0.83970000 1 Cs Cs2 1 0.75662700 0.59945100 0.33970000 1 Cs Cs3 1 0.40054900 0.24337300 0.16030000 1 Mo Mo4 1 0.73143300 0.26856700 0.75000000 1 Mo Mo5 1 0.26856700 0.73143300 0.25000000 1 Mo Mo6 1 0.03479300 0.17304400 0.97447600 1 Mo Mo7 1 0.82695600 0.96520700 0.52552400 1 Mo Mo8 1 0.96520700 0.82695600 0.02552400 1 Mo Mo9 1 0.17304400 0.03479300 0.47447600 1 O O10 1 0.65023300 0.44369400 0.62172800 1 O O11 1 0.55630600 0.34976700 0.87827200 1 O O12 1 0.34976700 0.55630600 0.37827200 1 O O13 1 0.44369400 0.65023300 0.12172800 1 O O14 1 0.90623300 0.32686200 0.81570600 1 O O15 1 0.67313800 0.09376700 0.68429400 1 O O16 1 0.09376700 0.67313800 0.18429400 1 O O17 1 0.32686200 0.90623300 0.31570600 1 O O18 1 0.90595500 0.04741600 0.90502400 1 O O19 1 0.95258400 0.09404500 0.59497600 1 O O20 1 0.09404500 0.95258400 0.09497600 1 O O21 1 0.04741600 0.90595500 0.40502400 1 O O22 1 0.95073800 0.32730700 0.10162300 1 O O23 1 0.67269300 0.04926200 0.39837700 1 O O24 1 0.04926200 0.67269300 0.89837700 1 O O25 1 0.32730700 0.95073800 0.60162300 1 O O26 1 0.25296500 0.13242500 0.92152800 1 O O27 1 0.86757500 0.74703500 0.57847200 1 O O28 1 0.74703500 0.86757500 0.07847200 1 O O29 1 0.13242500 0.25296500 0.42152800 1 " 559535,mp-559535,False,0.21895096111110224,-0.48691098722222154,1999,"# generated using pymatgen data_H5C2ClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37181900 _cell_length_b 6.46090900 _cell_length_c 8.75851042 _cell_angle_alpha 66.21537591 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H5C2ClO _chemical_formula_sum 'H20 C8 Cl4 O4' _cell_volume 433.50792424 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.84261200 0.59504500 0.93314800 1 H H1 1 0.47731500 0.94986300 0.65237000 1 H H2 1 0.29503800 0.51398200 0.17939800 1 H H3 1 0.65738800 0.59504500 0.43314800 1 H H4 1 0.20496200 0.51398200 0.67939800 1 H H5 1 0.97731500 0.05013700 0.84763000 1 H H6 1 0.70496200 0.48601800 0.82060200 1 H H7 1 0.34261200 0.40495500 0.56685200 1 H H8 1 0.77427100 0.14586800 0.80283200 1 H H9 1 0.72572900 0.14586800 0.30283200 1 H H10 1 0.27427100 0.85413200 0.69716800 1 H H11 1 0.79503800 0.48601800 0.32060200 1 H H12 1 0.15738800 0.40495500 0.06685200 1 H H13 1 0.93198700 0.29189400 0.65997800 1 H H14 1 0.02268500 0.94986300 0.15237000 1 H H15 1 0.06801300 0.70810600 0.34002200 1 H H16 1 0.52268500 0.05013700 0.34763000 1 H H17 1 0.56801300 0.29189400 0.15997800 1 H H18 1 0.22572900 0.85413200 0.19716800 1 H H19 1 0.43198700 0.70810600 0.84002200 1 C C20 1 0.90027600 0.19871800 0.79219400 1 C C21 1 0.32973300 0.47839100 0.65899100 1 C C22 1 0.17026700 0.47839100 0.15899100 1 C C23 1 0.82973300 0.52160900 0.84100900 1 C C24 1 0.59972400 0.19871800 0.29219400 1 C C25 1 0.09972400 0.80128200 0.20780600 1 C C26 1 0.67026700 0.52160900 0.34100900 1 C C27 1 0.40027600 0.80128200 0.70780600 1 Cl Cl28 1 0.61226700 0.75410800 0.13909400 1 Cl Cl29 1 0.88773300 0.75410800 0.63909400 1 Cl Cl30 1 0.11226700 0.24589200 0.36090600 1 Cl Cl31 1 0.38773300 0.24589200 0.86090600 1 O O32 1 0.42813900 0.66334300 0.61562100 1 O O33 1 0.57186100 0.33665700 0.38437900 1 O O34 1 0.92813900 0.33665700 0.88437900 1 O O35 1 0.07186100 0.66334300 0.11562100 1 " 569892,mp-569892,False,0.0,-1.5772946364492755,1999,"# generated using pymatgen data_Ca9B2(CCl2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94074991 _cell_length_b 8.94074991 _cell_length_c 12.16499400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.39302766 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca9B2(CCl2)4 _chemical_formula_sum 'Ca18 B4 C8 Cl16' _cell_volume 962.01857354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.87930900 0.12069100 0.75000000 1 Ca Ca1 1 0.19277200 0.43277600 0.75000000 1 Ca Ca2 1 0.66708500 0.97089200 0.44953800 1 Ca Ca3 1 0.43277600 0.19277200 0.25000000 1 Ca Ca4 1 0.34052400 0.65947600 0.40803500 1 Ca Ca5 1 0.33291500 0.02910800 0.55046200 1 Ca Ca6 1 0.02910800 0.33291500 0.05046200 1 Ca Ca7 1 0.34052400 0.65947600 0.09196500 1 Ca Ca8 1 0.80722800 0.56722400 0.25000000 1 Ca Ca9 1 0.65947600 0.34052400 0.90803500 1 Ca Ca10 1 0.65947600 0.34052400 0.59196500 1 Ca Ca11 1 0.12069100 0.87930900 0.25000000 1 Ca Ca12 1 0.33291500 0.02910800 0.94953800 1 Ca Ca13 1 0.97089200 0.66708500 0.94953800 1 Ca Ca14 1 0.02910800 0.33291500 0.44953800 1 Ca Ca15 1 0.97089200 0.66708500 0.55046200 1 Ca Ca16 1 0.56722400 0.80722800 0.75000000 1 Ca Ca17 1 0.66708500 0.97089200 0.05046200 1 B B18 1 0.91505600 0.41762800 0.75000000 1 B B19 1 0.08494400 0.58237200 0.25000000 1 B B20 1 0.41762800 0.91505600 0.25000000 1 B B21 1 0.58237200 0.08494400 0.75000000 1 C C22 1 0.06315700 0.59727900 0.36795500 1 C C23 1 0.93684300 0.40272100 0.63204500 1 C C24 1 0.06315700 0.59727900 0.13204500 1 C C25 1 0.59727900 0.06315700 0.63204500 1 C C26 1 0.40272100 0.93684300 0.13204500 1 C C27 1 0.93684300 0.40272100 0.86795500 1 C C28 1 0.40272100 0.93684300 0.36795500 1 C C29 1 0.59727900 0.06315700 0.86795500 1 Cl Cl30 1 0.87617400 0.80173100 0.75000000 1 Cl Cl31 1 0.48750800 0.51249200 0.25000000 1 Cl Cl32 1 0.80173100 0.87617400 0.25000000 1 Cl Cl33 1 0.27612000 0.72388000 0.87918800 1 Cl Cl34 1 0.72388000 0.27612000 0.37918800 1 Cl Cl35 1 0.19826900 0.12382600 0.75000000 1 Cl Cl36 1 0.33958900 0.33958900 0.50000000 1 Cl Cl37 1 0.66041100 0.66041100 0.00000000 1 Cl Cl38 1 0.33958900 0.33958900 0.00000000 1 Cl Cl39 1 0.27612000 0.72388000 0.62081200 1 Cl Cl40 1 0.00000000 0.00000000 0.50000000 1 Cl Cl41 1 0.66041100 0.66041100 0.50000000 1 Cl Cl42 1 0.72388000 0.27612000 0.12081200 1 Cl Cl43 1 0.12382600 0.19826900 0.25000000 1 Cl Cl44 1 0.51249200 0.48750800 0.75000000 1 Cl Cl45 1 0.00000000 0.00000000 0.00000000 1 " 569879,mp-569879,False,0.0,-1.7963874191060025,1999,"# generated using pymatgen data_Cs2Ta6PbCl18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.51480354 _cell_length_b 10.51480354 _cell_length_c 10.51480261 _cell_angle_alpha 54.85236662 _cell_angle_beta 54.85236662 _cell_angle_gamma 54.85236824 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ta6PbCl18 _chemical_formula_sum 'Cs2 Ta6 Pb1 Cl18' _cell_volume 723.51777688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.27663700 0.27663700 0.27663700 1 Cs Cs1 1 0.72336300 0.72336300 0.72336300 1 Ta Ta2 1 0.42068300 0.30269000 0.64393900 1 Ta Ta3 1 0.35606100 0.57931700 0.69731000 1 Ta Ta4 1 0.69731000 0.35606100 0.57931700 1 Ta Ta5 1 0.64393900 0.42068300 0.30269000 1 Ta Ta6 1 0.57931700 0.69731000 0.35606100 1 Ta Ta7 1 0.30269000 0.64393900 0.42068300 1 Pb Pb8 1 0.00000000 0.00000000 0.00000000 1 Cl Cl9 1 0.63965300 0.09487300 0.76672900 1 Cl Cl10 1 0.76672900 0.63965300 0.09487300 1 Cl Cl11 1 0.09487300 0.76672900 0.63965300 1 Cl Cl12 1 0.82476200 0.32322400 0.04541300 1 Cl Cl13 1 0.16992000 0.43560700 0.57728200 1 Cl Cl14 1 0.67677600 0.95458700 0.17523800 1 Cl Cl15 1 0.90512700 0.23327100 0.36034700 1 Cl Cl16 1 0.56439300 0.42271800 0.83008000 1 Cl Cl17 1 0.42271800 0.83008000 0.56439300 1 Cl Cl18 1 0.95458700 0.17523800 0.67677600 1 Cl Cl19 1 0.17523800 0.67677600 0.95458700 1 Cl Cl20 1 0.04541300 0.82476200 0.32322400 1 Cl Cl21 1 0.32322400 0.04541300 0.82476200 1 Cl Cl22 1 0.23327100 0.36034700 0.90512700 1 Cl Cl23 1 0.57728200 0.16992000 0.43560700 1 Cl Cl24 1 0.43560700 0.57728200 0.16992000 1 Cl Cl25 1 0.36034700 0.90512700 0.23327100 1 Cl Cl26 1 0.83008000 0.56439300 0.42271800 1 " 569810,mp-569810,False,0.0,-1.4851581641666662,1999,"# generated using pymatgen data_Sr2BIN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23943700 _cell_length_b 10.42051900 _cell_length_c 13.41209206 _cell_angle_alpha 88.58479848 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2BIN2 _chemical_formula_sum 'Sr8 B4 I4 N8' _cell_volume 592.32705427 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.80452100 0.38339700 1 Sr Sr1 1 0.75000000 0.64843700 0.62941500 1 Sr Sr2 1 0.75000000 0.60441800 0.17469800 1 Sr Sr3 1 0.25000000 0.92441600 0.90437200 1 Sr Sr4 1 0.25000000 0.39558200 0.82530200 1 Sr Sr5 1 0.75000000 0.19547900 0.61660300 1 Sr Sr6 1 0.75000000 0.07558400 0.09562800 1 Sr Sr7 1 0.25000000 0.35156300 0.37058500 1 B B8 1 0.25000000 0.83903600 0.14728300 1 B B9 1 0.75000000 0.58333100 0.39553400 1 B B10 1 0.75000000 0.16096400 0.85271700 1 B B11 1 0.25000000 0.41666900 0.60446600 1 I I12 1 0.25000000 0.34742700 0.09617500 1 I I13 1 0.25000000 0.92110300 0.64202900 1 I I14 1 0.75000000 0.65257300 0.90382500 1 I I15 1 0.75000000 0.07889700 0.35797100 1 N N16 1 0.75000000 0.47764500 0.33964700 1 N N17 1 0.25000000 0.30529000 0.55519300 1 N N18 1 0.25000000 0.52235500 0.66035300 1 N N19 1 0.75000000 0.26894800 0.79475700 1 N N20 1 0.75000000 0.69471000 0.44480700 1 N N21 1 0.25000000 0.73105200 0.20524300 1 N N22 1 0.25000000 0.94717400 0.09053300 1 N N23 1 0.75000000 0.05282600 0.90946700 1 " 559580,mp-559580,False,0.0,-2.8159828532222226,1999,"# generated using pymatgen data_SrV2(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.09306592 _cell_length_b 8.90573030 _cell_length_c 7.04206910 _cell_angle_alpha 77.55386256 _cell_angle_beta 59.49952162 _cell_angle_gamma 42.94661581 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV2(PO5)2 _chemical_formula_sum 'Sr2 V4 P4 O20' _cell_volume 358.22689744 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.99689400 0.00310600 0.00310600 1 Sr Sr1 1 0.24689400 0.25310600 0.25310600 1 V V2 1 0.62197300 0.63848700 0.65079900 1 V V3 1 0.59920100 0.16125900 0.62802700 1 V V4 1 0.08874100 0.65079900 0.63848700 1 V V5 1 0.61151300 0.62802700 0.16125900 1 P P6 1 0.20129500 0.21749800 0.79811100 1 P P7 1 0.45188900 0.46690400 0.04870500 1 P P8 1 0.78309600 0.79811100 0.21749800 1 P P9 1 0.03250200 0.04870500 0.46690400 1 O O10 1 0.23888700 0.56351800 0.28419400 1 O O11 1 0.61057800 0.85540600 0.18348400 1 O O12 1 0.32792100 0.97810100 0.69899000 1 O O13 1 0.82654300 0.84445000 0.67495700 1 O O14 1 0.16423900 0.36641300 0.62508400 1 O O15 1 0.39459400 0.63942200 0.89946700 1 O O16 1 0.40555000 0.42345700 0.59595000 1 O O17 1 0.68648200 0.01111300 0.33660000 1 O O18 1 0.91340000 0.28419400 0.56351800 1 O O19 1 0.35053300 0.18348400 0.85540600 1 O O20 1 0.65405000 0.67495700 0.84445000 1 O O21 1 0.84426300 0.62508400 0.36641300 1 O O22 1 0.62491600 0.40573700 0.08576100 1 O O23 1 0.88358700 0.08576100 0.40573700 1 O O24 1 0.57504300 0.59595000 0.42345700 1 O O25 1 0.06651600 0.89946700 0.63942200 1 O O26 1 0.27189900 0.92207900 0.25501300 1 O O27 1 0.96580600 0.33660000 0.01111300 1 O O28 1 0.99498700 0.69899000 0.97810100 1 O O29 1 0.55101000 0.25501300 0.92207900 1 " 20209,mp-20209,False,0.0323831563786765,-2.7995226996875004,1999,"# generated using pymatgen data_Eu2ReO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77962600 _cell_length_b 8.77962600 _cell_length_c 5.98027900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2ReO5 _chemical_formula_sum 'Eu8 Re4 O20' _cell_volume 460.97086538 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.85348000 0.13989700 0.24836100 1 Eu Eu1 1 0.63989700 0.64652000 0.24836100 1 Eu Eu2 1 0.36010300 0.35348000 0.24836100 1 Eu Eu3 1 0.14652000 0.86010300 0.24836100 1 Eu Eu4 1 0.35348000 0.63989700 0.75163900 1 Eu Eu5 1 0.13989700 0.14652000 0.75163900 1 Eu Eu6 1 0.86010300 0.85348000 0.75163900 1 Eu Eu7 1 0.64652000 0.36010300 0.75163900 1 Re Re8 1 0.00000000 0.50000000 0.54772800 1 Re Re9 1 0.50000000 0.00000000 0.45227200 1 Re Re10 1 0.00000000 0.50000000 0.14546800 1 Re Re11 1 0.50000000 0.00000000 0.85453200 1 O O12 1 0.00000000 0.00000000 0.50000000 1 O O13 1 0.50000000 0.50000000 0.50000000 1 O O14 1 0.00000000 0.00000000 0.00000000 1 O O15 1 0.50000000 0.50000000 0.00000000 1 O O16 1 0.30705500 0.91103700 0.90791300 1 O O17 1 0.41103700 0.19294500 0.90791300 1 O O18 1 0.58896300 0.80705500 0.90791300 1 O O19 1 0.69294500 0.08896300 0.90791300 1 O O20 1 0.19294500 0.58896300 0.09208700 1 O O21 1 0.08896300 0.30705500 0.09208700 1 O O22 1 0.91103700 0.69294500 0.09208700 1 O O23 1 0.80705500 0.41103700 0.09208700 1 O O24 1 0.80694600 0.58841900 0.60684600 1 O O25 1 0.08841900 0.69305400 0.60684600 1 O O26 1 0.91158100 0.30694600 0.60684600 1 O O27 1 0.19305400 0.41158100 0.60684600 1 O O28 1 0.69305400 0.91158100 0.39315400 1 O O29 1 0.41158100 0.80694600 0.39315400 1 O O30 1 0.58841900 0.19305400 0.39315400 1 O O31 1 0.30694600 0.08841900 0.39315400 1 " 554673,mp-554673,False,0.0,-2.650974809525641,1999,"# generated using pymatgen data_KZnB(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11501124 _cell_length_b 9.11501124 _cell_length_c 8.52347199 _cell_angle_alpha 89.07037104 _cell_angle_beta 89.07037104 _cell_angle_gamma 90.50768462 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZnB(PO4)2 _chemical_formula_sum 'K4 Zn4 B4 P8 O32' _cell_volume 707.94339445 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.03050800 0.96949200 0.75000000 1 K K1 1 0.96949200 0.03050800 0.25000000 1 K K2 1 0.59770400 0.40229600 0.25000000 1 K K3 1 0.40229600 0.59770400 0.75000000 1 Zn Zn4 1 0.31364500 0.93391500 0.43878200 1 Zn Zn5 1 0.06608500 0.68635500 0.06121800 1 Zn Zn6 1 0.93391500 0.31364500 0.93878200 1 Zn Zn7 1 0.68635500 0.06608500 0.56121800 1 B B8 1 0.79545000 0.57604900 0.57370500 1 B B9 1 0.42395100 0.20455000 0.92629500 1 B B10 1 0.20455000 0.42395100 0.42629500 1 B B11 1 0.57604900 0.79545000 0.07370500 1 P P12 1 0.68936700 0.05278600 0.94064400 1 P P13 1 0.61133000 0.77418500 0.40747900 1 P P14 1 0.77418500 0.61133000 0.90747900 1 P P15 1 0.22581500 0.38867000 0.09252100 1 P P16 1 0.05278600 0.68936700 0.44064400 1 P P17 1 0.38867000 0.22581500 0.59252100 1 P P18 1 0.31063300 0.94721400 0.05935600 1 P P19 1 0.94721400 0.31063300 0.55935600 1 O O20 1 0.42813700 0.26553000 0.76479300 1 O O21 1 0.09745400 0.28005400 0.08449900 1 O O22 1 0.92606700 0.67055300 0.56661400 1 O O23 1 0.80131700 0.46941500 0.00302000 1 O O24 1 0.57518700 0.17531000 0.98066400 1 O O25 1 0.42481300 0.82469000 0.01933600 1 O O26 1 0.99220000 0.67027200 0.27674100 1 O O27 1 0.67027200 0.99220000 0.77674100 1 O O28 1 0.19868300 0.53058500 0.99698000 1 O O29 1 0.84223000 0.11725700 0.97063400 1 O O30 1 0.57186300 0.73447000 0.23520700 1 O O31 1 0.73447000 0.57186300 0.73520700 1 O O32 1 0.28005400 0.09745400 0.58449900 1 O O33 1 0.07393300 0.32944700 0.43338600 1 O O34 1 0.62579700 0.67665400 0.96890600 1 O O35 1 0.82469000 0.42481300 0.51933600 1 O O36 1 0.32972800 0.00780000 0.22325900 1 O O37 1 0.32334600 0.37420300 0.53109400 1 O O38 1 0.32944700 0.07393300 0.93338600 1 O O39 1 0.88274300 0.15777000 0.52936600 1 O O40 1 0.26553000 0.42813700 0.26479300 1 O O41 1 0.46941500 0.80131700 0.50302000 1 O O42 1 0.67665400 0.62579700 0.46890600 1 O O43 1 0.00780000 0.32972800 0.72325900 1 O O44 1 0.53058500 0.19868300 0.49698000 1 O O45 1 0.11725700 0.84223000 0.47063400 1 O O46 1 0.67055300 0.92606700 0.06661400 1 O O47 1 0.37420300 0.32334600 0.03109400 1 O O48 1 0.15777000 0.88274300 0.02936600 1 O O49 1 0.90254600 0.71994600 0.91550100 1 O O50 1 0.71994600 0.90254600 0.41550100 1 O O51 1 0.17531000 0.57518700 0.48066400 1 " 1977763,mp-1977763,False,0.35920913,0.35920913,1999,"# generated using pymatgen data_Ba _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60553900 _cell_length_b 3.99608000 _cell_length_c 4.00322000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba _chemical_formula_sum Ba1 _cell_volume 57.67848298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.50000000 1 " 558755,mp-558755,False,0.008924605714285327,-1.6526198759523822,1999,"# generated using pymatgen data_Tl2MoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40921164 _cell_length_b 6.40921164 _cell_length_c 8.38426100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999633 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2MoO4 _chemical_formula_sum 'Tl4 Mo2 O8' _cell_volume 298.26662719 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.33333300 0.66666700 0.81574800 1 Tl Tl1 1 0.00000000 0.00000000 0.00000000 1 Tl Tl2 1 0.66666700 0.33333300 0.18425200 1 Tl Tl3 1 0.00000000 0.00000000 0.50000000 1 Mo Mo4 1 0.66666700 0.33333300 0.68861600 1 Mo Mo5 1 0.33333300 0.66666700 0.31138400 1 O O6 1 0.18079600 0.36159100 0.23806300 1 O O7 1 0.66666700 0.33333300 0.47388800 1 O O8 1 0.81920400 0.18079600 0.76193700 1 O O9 1 0.81920400 0.63840900 0.76193700 1 O O10 1 0.63840900 0.81920400 0.23806300 1 O O11 1 0.36159100 0.18079600 0.76193700 1 O O12 1 0.18079600 0.81920400 0.23806300 1 O O13 1 0.33333300 0.66666700 0.52611200 1 " 21647,mp-21647,False,0.0,-0.9082650422222218,1999,"# generated using pymatgen data_CeGePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48406700 _cell_length_b 7.71625100 _cell_length_c 21.66169400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeGePd _chemical_formula_sum 'Ce12 Ge12 Pd12' _cell_volume 749.49865172 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.78562300 0.83302000 1 Ce Ce1 1 0.75000000 0.21437700 0.16698000 1 Ce Ce2 1 0.75000000 0.28562300 0.66698000 1 Ce Ce3 1 0.25000000 0.71437700 0.33302000 1 Ce Ce4 1 0.25000000 0.71056300 0.66618400 1 Ce Ce5 1 0.75000000 0.28943700 0.33381600 1 Ce Ce6 1 0.75000000 0.21056300 0.83381600 1 Ce Ce7 1 0.25000000 0.78943700 0.16618400 1 Ce Ce8 1 0.25000000 0.77985600 0.50199000 1 Ce Ce9 1 0.75000000 0.22014400 0.49801000 1 Ce Ce10 1 0.75000000 0.27985600 0.99801000 1 Ce Ce11 1 0.25000000 0.72014400 0.00199000 1 Ge Ge12 1 0.25000000 0.41275500 0.89803500 1 Ge Ge13 1 0.75000000 0.58724500 0.10196500 1 Ge Ge14 1 0.75000000 0.91275500 0.60196500 1 Ge Ge15 1 0.25000000 0.08724500 0.39803500 1 Ge Ge16 1 0.25000000 0.41133800 0.76633500 1 Ge Ge17 1 0.75000000 0.58866200 0.23366500 1 Ge Ge18 1 0.75000000 0.91133800 0.73366500 1 Ge Ge19 1 0.25000000 0.08866200 0.26633500 1 Ge Ge20 1 0.25000000 0.40976700 0.57266600 1 Ge Ge21 1 0.75000000 0.59023300 0.42733400 1 Ge Ge22 1 0.75000000 0.90976700 0.92733400 1 Ge Ge23 1 0.25000000 0.09023300 0.07266600 1 Pd Pd24 1 0.25000000 0.42166200 0.09265300 1 Pd Pd25 1 0.75000000 0.57833800 0.90734700 1 Pd Pd26 1 0.75000000 0.92166200 0.40734700 1 Pd Pd27 1 0.25000000 0.07833800 0.59265300 1 Pd Pd28 1 0.25000000 0.41963800 0.23882400 1 Pd Pd29 1 0.75000000 0.58036200 0.76117600 1 Pd Pd30 1 0.75000000 0.91963800 0.26117600 1 Pd Pd31 1 0.25000000 0.08036200 0.73882400 1 Pd Pd32 1 0.25000000 0.41611700 0.43271900 1 Pd Pd33 1 0.75000000 0.58388300 0.56728100 1 Pd Pd34 1 0.75000000 0.91611700 0.06728100 1 Pd Pd35 1 0.25000000 0.08388300 0.93271900 1 " 557857,mp-557857,False,0.010655998750015883,-3.0150617531944435,1999,"# generated using pymatgen data_SrLi2Nb2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59698179 _cell_length_b 9.59698179 _cell_length_c 5.66558300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 145.59507235 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLi2Nb2O7 _chemical_formula_sum 'Sr2 Li4 Nb4 O14' _cell_volume 294.84351229 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25506200 0.25506200 0.25000000 1 Sr Sr1 1 0.74493800 0.74493800 0.75000000 1 Li Li2 1 0.26158400 0.73841600 0.00000000 1 Li Li3 1 0.73841600 0.26158400 0.00000000 1 Li Li4 1 0.73841600 0.26158400 0.50000000 1 Li Li5 1 0.26158400 0.73841600 0.50000000 1 Nb Nb6 1 0.36156300 0.13078800 0.75000000 1 Nb Nb7 1 0.86921200 0.63843700 0.25000000 1 Nb Nb8 1 0.63843700 0.86921200 0.25000000 1 Nb Nb9 1 0.13078800 0.36156300 0.75000000 1 O O10 1 0.61631200 0.38368800 0.00000000 1 O O11 1 0.90519800 0.09480200 0.50000000 1 O O12 1 0.38368800 0.61631200 0.50000000 1 O O13 1 0.56283600 0.99929800 0.25000000 1 O O14 1 0.29698400 0.29698400 0.75000000 1 O O15 1 0.90519800 0.09480200 0.00000000 1 O O16 1 0.61631200 0.38368800 0.50000000 1 O O17 1 0.00070200 0.43716400 0.75000000 1 O O18 1 0.70301600 0.70301600 0.25000000 1 O O19 1 0.99929800 0.56283600 0.25000000 1 O O20 1 0.38368800 0.61631200 0.00000000 1 O O21 1 0.43716400 0.00070200 0.75000000 1 O O22 1 0.09480200 0.90519800 0.00000000 1 O O23 1 0.09480200 0.90519800 0.50000000 1 " 554914,mp-554914,False,0.0,-1.515509941041667,1999,"# generated using pymatgen data_Hg3PO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36854200 _cell_length_b 8.07624200 _cell_length_c 10.22677340 _cell_angle_alpha 61.20699190 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3PO4 _chemical_formula_sum 'Hg12 P4 O16' _cell_volume 605.73547761 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.22505800 0.43800300 0.57275100 1 Hg Hg1 1 0.39706200 0.86468700 0.52943700 1 Hg Hg2 1 0.94639700 0.84919800 0.38844500 1 Hg Hg3 1 0.60293800 0.13531300 0.47056300 1 Hg Hg4 1 0.55360300 0.84919800 0.88844500 1 Hg Hg5 1 0.89706200 0.13531300 0.97056300 1 Hg Hg6 1 0.27494200 0.43800300 0.07275100 1 Hg Hg7 1 0.05360300 0.15080200 0.61155500 1 Hg Hg8 1 0.72505800 0.56199700 0.92724900 1 Hg Hg9 1 0.77494200 0.56199700 0.42724900 1 Hg Hg10 1 0.10293800 0.86468700 0.02943700 1 Hg Hg11 1 0.44639700 0.15080200 0.11155500 1 P P12 1 0.06758200 0.70352200 0.75378900 1 P P13 1 0.43241800 0.70352200 0.25378900 1 P P14 1 0.93241800 0.29647800 0.24621100 1 P P15 1 0.56758200 0.29647800 0.74621100 1 O O16 1 0.81693000 0.26917500 0.13816600 1 O O17 1 0.31693000 0.73082500 0.36183400 1 O O18 1 0.68307000 0.26917500 0.63816600 1 O O19 1 0.03024800 0.48068200 0.16929600 1 O O20 1 0.53024800 0.51931800 0.33070400 1 O O21 1 0.83035700 0.29865600 0.37580600 1 O O22 1 0.96975200 0.51931800 0.83070400 1 O O23 1 0.55174500 0.87512200 0.18003500 1 O O24 1 0.33035700 0.70134400 0.12419400 1 O O25 1 0.18307000 0.73082500 0.86183400 1 O O26 1 0.16964300 0.70134400 0.62419400 1 O O27 1 0.46975200 0.48068200 0.66929600 1 O O28 1 0.94825500 0.87512200 0.68003500 1 O O29 1 0.05174500 0.12487800 0.31996500 1 O O30 1 0.66964300 0.29865600 0.87580600 1 O O31 1 0.44825500 0.12487800 0.81996500 1 " 21635,mp-21635,False,0.0,-2.4064794745190565,1999,"# generated using pymatgen data_CeMn2(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96901200 _cell_length_b 9.98867000 _cell_length_c 9.98867000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMn2(GeO3)4 _chemical_formula_sum 'Ce2 Mn4 Ge8 O24' _cell_volume 495.77585975 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.75000000 0.75000000 1 Ce Ce1 1 0.50000000 0.25000000 0.25000000 1 Mn Mn2 1 0.50000000 0.50000000 0.00000000 1 Mn Mn3 1 0.50000000 0.00000000 0.50000000 1 Mn Mn4 1 0.50000000 0.50000000 0.50000000 1 Mn Mn5 1 0.50000000 0.00000000 0.00000000 1 Ge Ge6 1 0.00000000 0.25000000 0.97596400 1 Ge Ge7 1 0.00000000 0.97596400 0.25000000 1 Ge Ge8 1 0.00000000 0.25000000 0.52403500 1 Ge Ge9 1 0.00000000 0.47596500 0.75000000 1 Ge Ge10 1 0.00000000 0.75000000 0.47596500 1 Ge Ge11 1 0.00000000 0.75000000 0.02403500 1 Ge Ge12 1 0.00000000 0.02403500 0.75000000 1 Ge Ge13 1 0.00000000 0.52403500 0.25000000 1 O O14 1 0.25601600 0.56367200 0.66656400 1 O O15 1 0.25601600 0.93632800 0.83343700 1 O O16 1 0.25601600 0.66656400 0.93632800 1 O O17 1 0.25601600 0.83343700 0.56367200 1 O O18 1 0.74398300 0.66656400 0.56367200 1 O O19 1 0.74398300 0.93632800 0.66656400 1 O O20 1 0.74398300 0.56367200 0.83343700 1 O O21 1 0.74398300 0.83343700 0.93632800 1 O O22 1 0.74398300 0.43632700 0.33343600 1 O O23 1 0.74398300 0.06367300 0.16656400 1 O O24 1 0.74398300 0.33343600 0.06367300 1 O O25 1 0.74398300 0.16656400 0.43632700 1 O O26 1 0.25601600 0.33343600 0.43632700 1 O O27 1 0.25601600 0.06367300 0.33343600 1 O O28 1 0.17302000 0.62998800 0.37001300 1 O O29 1 0.17302000 0.12998700 0.62998800 1 O O30 1 0.17302000 0.37001300 0.87001200 1 O O31 1 0.17302000 0.87001200 0.12998700 1 O O32 1 0.82698200 0.62998800 0.12998700 1 O O33 1 0.25601600 0.43632700 0.16656400 1 O O34 1 0.82698200 0.37001300 0.62998800 1 O O35 1 0.82698200 0.12998700 0.87001200 1 O O36 1 0.25601600 0.16656400 0.06367300 1 O O37 1 0.82698200 0.87001200 0.37001300 1 " 1202583,mp-1202583,False,0.9406423208333332,0.5729243143749999,1999,"# generated using pymatgen data_GaAu(I4N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76751600 _cell_length_b 13.10241100 _cell_length_c 22.22992500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAu(I4N)2 _chemical_formula_sum 'Ga4 Au4 I32 N8' _cell_volume 1971.14470197 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.58992500 0.77905700 0.25000000 1 Ga Ga1 1 0.91007500 0.27905700 0.25000000 1 Ga Ga2 1 0.41007500 0.22094300 0.75000000 1 Ga Ga3 1 0.08992500 0.72094300 0.75000000 1 Au Au4 1 0.50000000 0.50000000 0.00000000 1 Au Au5 1 0.00000000 0.00000000 0.50000000 1 Au Au6 1 0.50000000 0.50000000 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 I I8 1 0.73910000 0.61706700 0.93444300 1 I I9 1 0.76090000 0.11706700 0.56555700 1 I I10 1 0.26090000 0.38293300 0.43444300 1 I I11 1 0.23910000 0.88293300 0.06555700 1 I I12 1 0.26090000 0.38293300 0.06555700 1 I I13 1 0.23910000 0.88293300 0.43444300 1 I I14 1 0.73910000 0.61706700 0.56555700 1 I I15 1 0.76090000 0.11706700 0.93444300 1 I I16 1 0.75614000 0.38067000 0.05851100 1 I I17 1 0.74386000 0.88067000 0.44148900 1 I I18 1 0.24386000 0.61933000 0.55851100 1 I I19 1 0.25614000 0.11933000 0.94148900 1 I I20 1 0.24386000 0.61933000 0.94148900 1 I I21 1 0.25614000 0.11933000 0.55851100 1 I I22 1 0.75614000 0.38067000 0.44148900 1 I I23 1 0.74386000 0.88067000 0.05851100 1 I I24 1 0.96915500 0.79956600 0.25000000 1 I I25 1 0.53084500 0.29956600 0.25000000 1 I I26 1 0.03084500 0.20043400 0.75000000 1 I I27 1 0.46915500 0.70043400 0.75000000 1 I I28 1 0.43437200 0.95857100 0.25000000 1 I I29 1 0.06562800 0.45857100 0.25000000 1 I I30 1 0.56562800 0.04142900 0.75000000 1 I I31 1 0.93437200 0.54142900 0.75000000 1 I I32 1 0.49417700 0.67924800 0.15309100 1 I I33 1 0.00582300 0.17924800 0.34690900 1 I I34 1 0.50582300 0.32075200 0.65309100 1 I I35 1 0.99417700 0.82075200 0.84690900 1 I I36 1 0.50582300 0.32075200 0.84690900 1 I I37 1 0.99417700 0.82075200 0.65309100 1 I I38 1 0.49417700 0.67924800 0.34690900 1 I I39 1 0.00582300 0.17924800 0.15309100 1 N N40 1 0.49097100 0.86712500 0.89725500 1 N N41 1 0.00902900 0.36712500 0.60274500 1 N N42 1 0.50902900 0.13287500 0.39725500 1 N N43 1 0.99097100 0.63287500 0.10274500 1 N N44 1 0.50902900 0.13287500 0.10274500 1 N N45 1 0.99097100 0.63287500 0.39725500 1 N N46 1 0.49097100 0.86712500 0.60274500 1 N N47 1 0.00902900 0.36712500 0.89725500 1 " 557969,mp-557969,False,0.0,-3.029859566692709,1999,"# generated using pymatgen data_LiLa2S2O8F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66106104 _cell_length_b 8.66106104 _cell_length_c 8.33305697 _cell_angle_alpha 65.72542348 _cell_angle_beta 65.72542348 _cell_angle_gamma 47.82632487 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2S2O8F3 _chemical_formula_sum 'Li2 La4 S4 O16 F6' _cell_volume 413.77737454 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.59300300 0.40699700 0.25000000 1 Li Li1 1 0.40699700 0.59300300 0.75000000 1 La La2 1 0.78660200 0.97330200 0.96573600 1 La La3 1 0.97330200 0.78660200 0.46573600 1 La La4 1 0.02669800 0.21339800 0.53426400 1 La La5 1 0.21339800 0.02669800 0.03426400 1 S S6 1 0.24186100 0.41094700 0.15525400 1 S S7 1 0.75813900 0.58905300 0.84474600 1 S S8 1 0.41094700 0.24186100 0.65525400 1 S S9 1 0.58905300 0.75813900 0.34474600 1 O O10 1 0.18158900 0.27935000 0.17011500 1 O O11 1 0.27935000 0.18158900 0.67011500 1 O O12 1 0.60407600 0.15497800 0.51096300 1 O O13 1 0.39592400 0.84502200 0.48903700 1 O O14 1 0.15497800 0.60407600 0.01096300 1 O O15 1 0.71017100 0.52411900 0.38023000 1 O O16 1 0.84502200 0.39592400 0.98903600 1 O O17 1 0.47588100 0.28982900 0.11977000 1 O O18 1 0.28982900 0.47588100 0.61977000 1 O O19 1 0.14837700 0.46633000 0.33733700 1 O O20 1 0.46633000 0.14837700 0.83733700 1 O O21 1 0.81841100 0.72065000 0.82988500 1 O O22 1 0.53367000 0.85162300 0.16266300 1 O O23 1 0.72065000 0.81841100 0.32988500 1 O O24 1 0.52411900 0.71017100 0.88023000 1 O O25 1 0.85162300 0.53367000 0.66266300 1 F F26 1 0.00562100 0.08924100 0.33570800 1 F F27 1 0.08924100 0.00562100 0.83570800 1 F F28 1 0.99437900 0.91075900 0.66429200 1 F F29 1 0.91075900 0.99437900 0.16429200 1 F F30 1 0.30626800 0.69373200 0.25000000 1 F F31 1 0.69373200 0.30626800 0.75000000 1 " 21613,mp-21613,False,0.0007715333620694764,-0.08932160120689636,1999,"# generated using pymatgen data_K5Pb24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.88835380 _cell_length_b 10.88835380 _cell_length_c 10.88835380 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5Pb24 _chemical_formula_sum 'K5 Pb24' _cell_volume 993.72171956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.36352300 0.00000000 1 K K1 1 0.36352300 0.00000000 0.00000000 1 K K2 1 0.00000000 0.00000000 0.36352300 1 K K3 1 0.63647700 0.63647700 0.63647700 1 K K4 1 0.00000000 0.00000000 0.00000000 1 Pb Pb5 1 0.80958800 0.19882000 0.19882000 1 Pb Pb6 1 0.00000000 0.61076800 0.80118000 1 Pb Pb7 1 0.00000000 0.80118000 0.61076800 1 Pb Pb8 1 0.61076800 0.80118000 0.00000000 1 Pb Pb9 1 0.38923200 0.38923200 0.19041200 1 Pb Pb10 1 0.19041200 0.38923200 0.38923200 1 Pb Pb11 1 0.19882000 0.80958800 0.19882000 1 Pb Pb12 1 0.72232600 0.40151800 0.40151800 1 Pb Pb13 1 0.67919200 0.67919200 0.27767400 1 Pb Pb14 1 0.59848200 0.32080800 0.00000000 1 Pb Pb15 1 0.00000000 0.59848200 0.32080800 1 Pb Pb16 1 0.00000000 0.32080800 0.59848200 1 Pb Pb17 1 0.59848200 0.00000000 0.32080800 1 Pb Pb18 1 0.67919200 0.27767400 0.67919200 1 Pb Pb19 1 0.32080800 0.59848200 0.00000000 1 Pb Pb20 1 0.32080800 0.00000000 0.59848200 1 Pb Pb21 1 0.40151800 0.72232600 0.40151800 1 Pb Pb22 1 0.40151800 0.40151800 0.72232600 1 Pb Pb23 1 0.27767400 0.67919200 0.67919200 1 Pb Pb24 1 0.19882000 0.19882000 0.80958800 1 Pb Pb25 1 0.80118000 0.61076800 0.00000000 1 Pb Pb26 1 0.61076800 0.00000000 0.80118000 1 Pb Pb27 1 0.80118000 0.00000000 0.61076800 1 Pb Pb28 1 0.38923200 0.19041200 0.38923200 1 " 29559,mp-29559,False,0.0,-1.4494766718750007,1999,"# generated using pymatgen data_La3Si3Cl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.34011657 _cell_length_b 9.34011657 _cell_length_c 10.67600969 _cell_angle_alpha 82.26964977 _cell_angle_beta 82.26964977 _cell_angle_gamma 26.28269542 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Si3Cl2 _chemical_formula_sum 'La6 Si6 Cl4' _cell_volume 408.44960932 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.68040500 0.68040500 0.85135200 1 La La1 1 0.31959500 0.31959500 0.14864800 1 La La2 1 0.38437800 0.38437800 0.49046600 1 La La3 1 0.61562200 0.61562200 0.50953400 1 La La4 1 0.46479000 0.46479000 0.83075600 1 La La5 1 0.53521000 0.53521000 0.16924400 1 Si Si6 1 0.93574000 0.93574000 0.05066400 1 Si Si7 1 0.06426000 0.06426000 0.94933600 1 Si Si8 1 0.08844400 0.08844400 0.72301900 1 Si Si9 1 0.91155600 0.91155600 0.27698100 1 Si Si10 1 0.98116000 0.98116000 0.61158000 1 Si Si11 1 0.01884000 0.01884000 0.38842000 1 Cl Cl12 1 0.22639100 0.22639100 0.39145600 1 Cl Cl13 1 0.77360900 0.77360900 0.60854400 1 Cl Cl14 1 0.29717500 0.29717500 0.87396900 1 Cl Cl15 1 0.70282500 0.70282500 0.12603100 1 " 29560,mp-29560,False,0.0,-1.1557235882812504,1999,"# generated using pymatgen data_La6Si7Br3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14878000 _cell_length_b 11.88718800 _cell_length_c 16.92462700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La6Si7Br3 _chemical_formula_sum 'La12 Si14 Br6' _cell_volume 834.67737817 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.34240200 0.50000000 1 La La1 1 0.00000000 0.65759800 0.00000000 1 La La2 1 0.50000000 0.35756700 0.75583300 1 La La3 1 0.00000000 0.64243300 0.74416700 1 La La4 1 0.50000000 0.35756700 0.24416700 1 La La5 1 0.00000000 0.64243300 0.25583300 1 La La6 1 0.50000000 0.06471400 0.88019600 1 La La7 1 0.00000000 0.93528600 0.61980400 1 La La8 1 0.50000000 0.06471400 0.11980400 1 La La9 1 0.00000000 0.93528600 0.38019600 1 La La10 1 0.50000000 0.35771800 0.00000000 1 La La11 1 0.00000000 0.64228200 0.50000000 1 Si Si12 1 0.00000000 0.15296800 0.00000000 1 Si Si13 1 0.50000000 0.84703200 0.50000000 1 Si Si14 1 0.50000000 0.56636200 0.87664400 1 Si Si15 1 0.00000000 0.43363800 0.62335600 1 Si Si16 1 0.50000000 0.56636200 0.12335600 1 Si Si17 1 0.00000000 0.43363800 0.37664400 1 Si Si18 1 0.00000000 0.25448000 0.87553000 1 Si Si19 1 0.50000000 0.74552000 0.62447000 1 Si Si20 1 0.00000000 0.25448000 0.12447000 1 Si Si21 1 0.50000000 0.74552000 0.37553000 1 Si Si22 1 0.00000000 0.45849200 0.87631500 1 Si Si23 1 0.50000000 0.54150800 0.62368500 1 Si Si24 1 0.50000000 0.54150800 0.37631500 1 Si Si25 1 0.00000000 0.45849200 0.12368500 1 Br Br26 1 0.50000000 0.10837700 0.69213400 1 Br Br27 1 0.00000000 0.89162300 0.80786600 1 Br Br28 1 0.00000000 0.13786100 0.50000000 1 Br Br29 1 0.50000000 0.86213900 0.00000000 1 Br Br30 1 0.50000000 0.10837700 0.30786600 1 Br Br31 1 0.00000000 0.89162300 0.19213400 1 " 1203882,mp-1203882,False,1.3101087916666643,0.7694922208333329,1999,"# generated using pymatgen data_IrN4Cl3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51117000 _cell_length_b 7.18315100 _cell_length_c 15.92254800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IrN4Cl3O _chemical_formula_sum 'Ir4 N16 Cl12 O4' _cell_volume 744.70899115 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.25000000 0.33012200 0.64987400 1 Ir Ir1 1 0.25000000 0.16987800 0.14987400 1 Ir Ir2 1 0.75000000 0.66987800 0.35012600 1 Ir Ir3 1 0.75000000 0.83012200 0.85012600 1 N N4 1 0.25000000 0.11885700 0.43851700 1 N N5 1 0.25000000 0.38114300 0.93851700 1 N N6 1 0.75000000 0.88114300 0.56148300 1 N N7 1 0.75000000 0.61885700 0.06148300 1 N N8 1 0.25000000 0.52291700 0.71419000 1 N N9 1 0.25000000 0.97708300 0.21419000 1 N N10 1 0.75000000 0.47708300 0.28581000 1 N N11 1 0.75000000 0.02291700 0.78581000 1 N N12 1 0.46671700 0.32665700 0.57833700 1 N N13 1 0.03328300 0.17334300 0.07833700 1 N N14 1 0.96671700 0.67334300 0.42166300 1 N N15 1 0.53328300 0.82665700 0.92166300 1 N N16 1 0.53328300 0.67334300 0.42166300 1 N N17 1 0.96671700 0.82665700 0.92166300 1 N N18 1 0.03328300 0.32665700 0.57833700 1 N N19 1 0.46671700 0.17334300 0.07833700 1 Cl Cl20 1 0.25000000 0.64640200 0.42747700 1 Cl Cl21 1 0.25000000 0.85359800 0.92747700 1 Cl Cl22 1 0.75000000 0.35359800 0.57252300 1 Cl Cl23 1 0.75000000 0.14640200 0.07252300 1 Cl Cl24 1 0.46295000 0.14808700 0.37980500 1 Cl Cl25 1 0.03705000 0.35191300 0.87980500 1 Cl Cl26 1 0.96295000 0.85191300 0.62019500 1 Cl Cl27 1 0.53705000 0.64808700 0.12019500 1 Cl Cl28 1 0.53705000 0.85191300 0.62019500 1 Cl Cl29 1 0.96295000 0.64808700 0.12019500 1 Cl Cl30 1 0.03705000 0.14808700 0.37980500 1 Cl Cl31 1 0.46295000 0.35191300 0.87980500 1 O O32 1 0.25000000 0.12613100 0.71501500 1 O O33 1 0.25000000 0.37386900 0.21501500 1 O O34 1 0.75000000 0.87386900 0.28498500 1 O O35 1 0.75000000 0.62613100 0.78498500 1 " 29567,mp-29567,False,0.0,-0.5840866286718751,1999,"# generated using pymatgen data_CuSe2Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99503000 _cell_length_b 7.88665300 _cell_length_c 12.61394133 _cell_angle_alpha 66.85310546 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSe2Br _chemical_formula_sum 'Cu4 Se8 Br4' _cell_volume 456.91288946 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.36255000 0.18112800 0.75164400 1 Cu Cu1 1 0.86255000 0.81887200 0.74835600 1 Cu Cu2 1 0.63745000 0.81887200 0.24835600 1 Cu Cu3 1 0.13745000 0.18112800 0.25164400 1 Se Se4 1 0.96507800 0.68949100 0.16344700 1 Se Se5 1 0.46507800 0.31050900 0.33655300 1 Se Se6 1 0.03492200 0.31050900 0.83655300 1 Se Se7 1 0.53492200 0.68949100 0.66344700 1 Se Se8 1 0.19509400 0.58757300 0.83235200 1 Se Se9 1 0.69509400 0.41242700 0.66764800 1 Se Se10 1 0.80490600 0.41242700 0.16764800 1 Se Se11 1 0.30490600 0.58757300 0.33235200 1 Br Br12 1 0.38874900 0.08765000 0.11685500 1 Br Br13 1 0.88874900 0.91235000 0.38314500 1 Br Br14 1 0.61125100 0.91235000 0.88314500 1 Br Br15 1 0.11125100 0.08765000 0.61685500 1 " 1202664,mp-1202664,False,0.0,-1.0321491063157904,1999,"# generated using pymatgen data_ErH2Cl3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96149500 _cell_length_b 8.05003024 _cell_length_c 9.72593202 _cell_angle_alpha 76.67447936 _cell_angle_beta 75.60016991 _cell_angle_gamma 77.31873967 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErH2Cl3O13 _chemical_formula_sum 'Er2 H4 Cl6 O26' _cell_volume 506.04178187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.86641400 0.32405700 0.31111700 1 Er Er1 1 0.13358600 0.67594300 0.68888300 1 H H2 1 0.80202500 0.02304700 0.20882900 1 H H3 1 0.19797500 0.97695300 0.79117100 1 H H4 1 0.68344800 0.18826500 0.12358600 1 H H5 1 0.31655200 0.81173500 0.87641400 1 Cl Cl6 1 0.70292200 0.67868000 0.52291600 1 Cl Cl7 1 0.29707800 0.32132000 0.47708400 1 Cl Cl8 1 0.21014900 0.90003900 0.30756900 1 Cl Cl9 1 0.78985100 0.09996100 0.69243100 1 Cl Cl10 1 0.27061600 0.33160400 0.99084800 1 Cl Cl11 1 0.72938400 0.66839600 0.00915200 1 O O12 1 0.73402900 0.58221300 0.40472400 1 O O13 1 0.26597100 0.41778700 0.59527600 1 O O14 1 0.47777700 0.36078500 0.37144100 1 O O15 1 0.52222300 0.63921500 0.62855900 1 O O16 1 0.87479200 0.61450200 0.59450900 1 O O17 1 0.12520800 0.38549800 0.40549100 1 O O18 1 0.68809500 0.85996800 0.46454300 1 O O19 1 0.31190500 0.14003200 0.53545700 1 O O20 1 0.07433200 0.06233700 0.34157200 1 O O21 1 0.92566800 0.93766300 0.65842800 1 O O22 1 0.76684900 0.21312000 0.55090300 1 O O23 1 0.23315100 0.78688000 0.44909700 1 O O24 1 0.40322000 0.93864100 0.23055800 1 O O25 1 0.59678000 0.06135900 0.76944200 1 O O26 1 0.11792600 0.81661100 0.23220800 1 O O27 1 0.88207400 0.18338900 0.76779200 1 O O28 1 0.12971500 0.39316800 0.11873700 1 O O29 1 0.87028500 0.60683200 0.88126300 1 O O30 1 0.46909700 0.28030400 0.02007500 1 O O31 1 0.53090300 0.71969600 0.97992500 1 O O32 1 0.19779400 0.19659100 0.95571700 1 O O33 1 0.80220600 0.80340900 0.04428300 1 O O34 1 0.27532700 0.48317300 0.87061000 1 O O35 1 0.72467300 0.51682700 0.12939000 1 O O36 1 0.77566500 0.14951800 0.19038600 1 O O37 1 0.22433500 0.85048200 0.80961400 1 " 556886,mp-556886,False,0.00011774304347689224,-2.663627846231884,1999,"# generated using pymatgen data_Li4Al3Ge3ClO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71804000 _cell_length_b 8.71804000 _cell_length_c 8.71804000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Al3Ge3ClO12 _chemical_formula_sum 'Li8 Al6 Ge6 Cl2 O24' _cell_volume 662.60784270 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.82694300 0.82694300 0.17305700 1 Li Li1 1 0.82694300 0.17305700 0.82694300 1 Li Li2 1 0.32694300 0.67305700 0.32694300 1 Li Li3 1 0.17305700 0.17305700 0.17305700 1 Li Li4 1 0.67305700 0.67305700 0.67305700 1 Li Li5 1 0.32694300 0.32694300 0.67305700 1 Li Li6 1 0.67305700 0.32694300 0.32694300 1 Li Li7 1 0.17305700 0.82694300 0.82694300 1 Al Al8 1 0.00000000 0.75000000 0.50000000 1 Al Al9 1 0.25000000 0.50000000 0.00000000 1 Al Al10 1 0.50000000 0.00000000 0.75000000 1 Al Al11 1 0.50000000 0.00000000 0.25000000 1 Al Al12 1 0.00000000 0.25000000 0.50000000 1 Al Al13 1 0.75000000 0.50000000 0.00000000 1 Ge Ge14 1 0.00000000 0.50000000 0.25000000 1 Ge Ge15 1 0.50000000 0.75000000 0.00000000 1 Ge Ge16 1 0.50000000 0.25000000 0.00000000 1 Ge Ge17 1 0.00000000 0.50000000 0.75000000 1 Ge Ge18 1 0.75000000 0.00000000 0.50000000 1 Ge Ge19 1 0.25000000 0.00000000 0.50000000 1 Cl Cl20 1 0.00000000 0.00000000 0.00000000 1 Cl Cl21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.40187700 0.86209800 0.86227500 1 O O23 1 0.63772500 0.36209800 0.09812300 1 O O24 1 0.13772500 0.59812300 0.86209800 1 O O25 1 0.63790200 0.90187700 0.63772500 1 O O26 1 0.90187700 0.36227500 0.36209800 1 O O27 1 0.13790200 0.86227500 0.59812300 1 O O28 1 0.13772500 0.40187700 0.13790200 1 O O29 1 0.36227500 0.63790200 0.09812300 1 O O30 1 0.36209800 0.90187700 0.36227500 1 O O31 1 0.86227500 0.59812300 0.13790200 1 O O32 1 0.36227500 0.36209800 0.90187700 1 O O33 1 0.86209800 0.13772500 0.59812300 1 O O34 1 0.59812300 0.13790200 0.86227500 1 O O35 1 0.40187700 0.13790200 0.13772500 1 O O36 1 0.86227500 0.40187700 0.86209800 1 O O37 1 0.59812300 0.86209800 0.13772500 1 O O38 1 0.13790200 0.13772500 0.40187700 1 O O39 1 0.63790200 0.09812300 0.36227500 1 O O40 1 0.86209800 0.86227500 0.40187700 1 O O41 1 0.36209800 0.09812300 0.63772500 1 O O42 1 0.63772500 0.63790200 0.90187700 1 O O43 1 0.90187700 0.63772500 0.63790200 1 O O44 1 0.09812300 0.36227500 0.63790200 1 O O45 1 0.09812300 0.63772500 0.36209800 1 " 29570,mp-29570,False,0.0,-0.4580263119444445,1999,"# generated using pymatgen data_Ca2Si3Ag _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42100021 _cell_length_b 8.33683193 _cell_length_c 6.01914922 _cell_angle_alpha 69.69952733 _cell_angle_beta 68.20401659 _cell_angle_gamma 42.09645608 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Si3Ag _chemical_formula_sum 'Ca4 Si6 Ag2' _cell_volume 261.29448059 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.75000000 0.75000000 1 Ca Ca1 1 0.75287600 0.24712400 0.75287600 1 Ca Ca2 1 0.25000000 0.25000000 0.25000000 1 Ca Ca3 1 0.24712400 0.75287600 0.24712400 1 Si Si4 1 0.83724100 0.32446500 0.16275900 1 Si Si5 1 0.67553500 0.16275900 0.32446500 1 Si Si6 1 0.16275900 0.67553500 0.83724100 1 Si Si7 1 0.32446500 0.83724100 0.67553500 1 Si Si8 1 0.16158200 0.16158200 0.83841800 1 Si Si9 1 0.83841800 0.83841800 0.16158200 1 Ag Ag10 1 0.66661900 0.66661900 0.33338100 1 Ag Ag11 1 0.33338100 0.33338100 0.66661900 1 " 558033,mp-558033,False,0.06746943117187332,-3.1268361448814668,1999,"# generated using pymatgen data_Na2Ca3Ta2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82211990 _cell_length_b 8.82211990 _cell_length_c 8.82212032 _cell_angle_alpha 37.61431483 _cell_angle_beta 37.61431483 _cell_angle_gamma 37.61431692 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Ca3Ta2O9 _chemical_formula_sum 'Na2 Ca3 Ta2 O9' _cell_volume 229.43783071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.19951400 0.19951400 0.19951400 1 Na Na1 1 0.80048600 0.80048600 0.80048600 1 Ca Ca2 1 0.37145100 0.37145100 0.37145100 1 Ca Ca3 1 0.50000000 0.50000000 0.50000000 1 Ca Ca4 1 0.62854900 0.62854900 0.62854900 1 Ta Ta5 1 0.06408600 0.06408600 0.06408600 1 Ta Ta6 1 0.93591400 0.93591400 0.93591400 1 O O7 1 0.34285200 0.18653400 0.78674300 1 O O8 1 0.81346600 0.65714800 0.21325700 1 O O9 1 0.78674300 0.34285200 0.18653400 1 O O10 1 0.21325700 0.81346600 0.65714800 1 O O11 1 0.18653400 0.78674300 0.34285200 1 O O12 1 0.25843100 0.00000000 0.74156900 1 O O13 1 0.74156900 0.25843100 0.00000000 1 O O14 1 0.00000000 0.74156900 0.25843100 1 O O15 1 0.65714800 0.21325700 0.81346600 1 " 680480,mp-680480,False,0.04510706923263896,-0.15064855031111096,1999,"# generated using pymatgen data_K6CdPb8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.11849468 _cell_length_b 15.11849468 _cell_length_c 19.01302436 _cell_angle_alpha 63.95043444 _cell_angle_beta 63.95043444 _cell_angle_gamma 26.82588898 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6CdPb8 _chemical_formula_sum 'K18 Cd3 Pb24' _cell_volume 1749.93194349 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.42837900 0.42837900 0.44636200 1 K K1 1 0.72595300 0.72595300 0.47343700 1 K K2 1 0.91377000 0.91377000 0.60814500 1 K K3 1 0.08623000 0.08623000 0.39185500 1 K K4 1 0.48626900 0.48626900 0.21847700 1 K K5 1 0.04454700 0.04454700 0.86888000 1 K K6 1 0.95545300 0.95545300 0.13112000 1 K K7 1 0.21090300 0.21090300 0.00249200 1 K K8 1 0.18773900 0.18773900 0.81214500 1 K K9 1 0.07706000 0.07706000 0.19399200 1 K K10 1 0.78909700 0.78909700 0.99750800 1 K K11 1 0.81226100 0.81226100 0.18785500 1 K K12 1 0.92294000 0.92294000 0.80600800 1 K K13 1 0.57162100 0.57162100 0.55363800 1 K K14 1 0.25024800 0.25024800 0.31101700 1 K K15 1 0.51373100 0.51373100 0.78152300 1 K K16 1 0.27404700 0.27404700 0.52656300 1 K K17 1 0.74975200 0.74975200 0.68898300 1 Cd Cd18 1 0.63360000 0.63360000 0.11264000 1 Cd Cd19 1 0.50000000 0.50000000 0.00000000 1 Cd Cd20 1 0.36640000 0.36640000 0.88736000 1 Pb Pb21 1 0.37402400 0.90340500 0.66524400 1 Pb Pb22 1 0.04870900 0.04870900 0.65832400 1 Pb Pb23 1 0.84638300 0.84638300 0.48574000 1 Pb Pb24 1 0.92874700 0.44455500 0.19400600 1 Pb Pb25 1 0.34236100 0.83034800 0.01584800 1 Pb Pb26 1 0.44455500 0.92874700 0.19400600 1 Pb Pb27 1 0.62597600 0.09659500 0.33475600 1 Pb Pb28 1 0.38955300 0.38955300 0.14362000 1 Pb Pb29 1 0.90340500 0.37402400 0.66524400 1 Pb Pb30 1 0.41960600 0.41960600 0.70184600 1 Pb Pb31 1 0.61044700 0.61044700 0.85638000 1 Pb Pb32 1 0.31123000 0.31123000 0.07682400 1 Pb Pb33 1 0.65763900 0.16965200 0.98415200 1 Pb Pb34 1 0.66999900 0.66999900 0.33939600 1 Pb Pb35 1 0.68877000 0.68877000 0.92317600 1 Pb Pb36 1 0.07125300 0.55544500 0.80599400 1 Pb Pb37 1 0.55544500 0.07125300 0.80599400 1 Pb Pb38 1 0.09659500 0.62597600 0.33475600 1 Pb Pb39 1 0.58039400 0.58039400 0.29815400 1 Pb Pb40 1 0.15361700 0.15361700 0.51426000 1 Pb Pb41 1 0.16965200 0.65763900 0.98415200 1 Pb Pb42 1 0.33000100 0.33000100 0.66060400 1 Pb Pb43 1 0.83034800 0.34236100 0.01584800 1 Pb Pb44 1 0.95129100 0.95129100 0.34167600 1 " 16220,mp-16220,False,0.3394484526470585,0.3394484526470587,1999,"# generated using pymatgen data_Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.42209493 _cell_length_b 10.42209493 _cell_length_c 10.42209493 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si _chemical_formula_sum Si34 _cell_volume 800.47924555 _cell_formula_units_Z 34 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.50000000 0.50000000 0.50000000 1 Si Si1 1 0.75000000 0.75000000 0.75000000 1 Si Si2 1 0.38969200 0.38969200 0.38969200 1 Si Si3 1 0.41907600 0.86030800 0.86030800 1 Si Si4 1 0.86030800 0.41907600 0.86030800 1 Si Si5 1 0.86030800 0.86030800 0.41907600 1 Si Si6 1 0.38969200 0.83092400 0.38969200 1 Si Si7 1 0.38969200 0.38969200 0.83092400 1 Si Si8 1 0.83092400 0.38969200 0.38969200 1 Si Si9 1 0.86030800 0.86030800 0.86030800 1 Si Si10 1 0.36440200 0.75289100 0.75289100 1 Si Si11 1 0.12018300 0.49710900 0.88559800 1 Si Si12 1 0.49710900 0.12018300 0.49710900 1 Si Si13 1 0.49710900 0.49710900 0.12018300 1 Si Si14 1 0.12018300 0.88559800 0.49710900 1 Si Si15 1 0.49710900 0.88559800 0.12018300 1 Si Si16 1 0.49710900 0.12018300 0.88559800 1 Si Si17 1 0.75289100 0.36440200 0.75289100 1 Si Si18 1 0.75289100 0.75289100 0.36440200 1 Si Si19 1 0.36440200 0.12981700 0.75289100 1 Si Si20 1 0.36440200 0.75289100 0.12981700 1 Si Si21 1 0.75289100 0.12981700 0.75289100 1 Si Si22 1 0.12981700 0.36440200 0.75289100 1 Si Si23 1 0.12981700 0.75289100 0.36440200 1 Si Si24 1 0.75289100 0.75289100 0.12981700 1 Si Si25 1 0.88559800 0.12018300 0.49710900 1 Si Si26 1 0.88559800 0.49710900 0.12018300 1 Si Si27 1 0.12018300 0.49710900 0.49710900 1 Si Si28 1 0.88559800 0.49710900 0.49710900 1 Si Si29 1 0.49710900 0.88559800 0.49710900 1 Si Si30 1 0.49710900 0.49710900 0.88559800 1 Si Si31 1 0.75289100 0.36440200 0.12981700 1 Si Si32 1 0.75289100 0.12981700 0.36440200 1 Si Si33 1 0.12981700 0.75289100 0.75289100 1 " 1101788,mp-1101788,False,0.0,-0.5618271383333328,1999,"# generated using pymatgen data_EuInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40051400 _cell_length_b 7.47164300 _cell_length_c 8.54717800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuInRh _chemical_formula_sum 'Eu4 In4 Rh4' _cell_volume 281.02326056 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.02793800 0.32294700 1 Eu Eu1 1 0.25000000 0.52793800 0.17705300 1 Eu Eu2 1 0.75000000 0.97206200 0.67705300 1 Eu Eu3 1 0.75000000 0.47206200 0.82294700 1 In In4 1 0.25000000 0.14685300 0.93592900 1 In In5 1 0.25000000 0.64685300 0.56407100 1 In In6 1 0.75000000 0.85314700 0.06407100 1 In In7 1 0.75000000 0.35314700 0.43592900 1 Rh Rh8 1 0.25000000 0.27481000 0.62758000 1 Rh Rh9 1 0.25000000 0.77481000 0.87242000 1 Rh Rh10 1 0.75000000 0.72519000 0.37242000 1 Rh Rh11 1 0.75000000 0.22519000 0.12758000 1 " 1203891,mp-1203891,False,1.2957942970833338,-0.011393708124999513,1999,"# generated using pymatgen data_NbN2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08522900 _cell_length_b 7.08522900 _cell_length_c 18.74530400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbN2Cl5 _chemical_formula_sum 'Nb4 N8 Cl20' _cell_volume 941.02307076 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.50000000 0.50000000 0.38295700 1 Nb Nb1 1 0.00000000 0.00000000 0.88295700 1 Nb Nb2 1 0.50000000 0.50000000 0.61704300 1 Nb Nb3 1 0.00000000 0.00000000 0.11704300 1 N N4 1 0.50000000 0.50000000 0.50000000 1 N N5 1 0.00000000 0.00000000 0.00000000 1 N N6 1 0.50000000 0.00000000 0.25000000 1 N N7 1 0.00000000 0.50000000 0.75000000 1 N N8 1 0.00000000 0.50000000 0.25000000 1 N N9 1 0.50000000 0.00000000 0.75000000 1 N N10 1 0.50000000 0.50000000 0.00000000 1 N N11 1 0.00000000 0.00000000 0.50000000 1 Cl Cl12 1 0.77057000 0.68931500 0.39888900 1 Cl Cl13 1 0.22943000 0.31068500 0.39888900 1 Cl Cl14 1 0.72943000 0.18931500 0.89888900 1 Cl Cl15 1 0.27057000 0.81068500 0.89888900 1 Cl Cl16 1 0.68931500 0.22943000 0.39888900 1 Cl Cl17 1 0.31068500 0.77057000 0.39888900 1 Cl Cl18 1 0.18931500 0.27057000 0.89888900 1 Cl Cl19 1 0.81068500 0.72943000 0.89888900 1 Cl Cl20 1 0.22943000 0.31068500 0.60111100 1 Cl Cl21 1 0.77057000 0.68931500 0.60111100 1 Cl Cl22 1 0.27057000 0.81068500 0.10111100 1 Cl Cl23 1 0.72943000 0.18931500 0.10111100 1 Cl Cl24 1 0.31068500 0.77057000 0.60111100 1 Cl Cl25 1 0.68931500 0.22943000 0.60111100 1 Cl Cl26 1 0.81068500 0.72943000 0.10111100 1 Cl Cl27 1 0.18931500 0.27057000 0.10111100 1 Cl Cl28 1 0.50000000 0.50000000 0.25933300 1 Cl Cl29 1 0.00000000 0.00000000 0.75933300 1 Cl Cl30 1 0.50000000 0.50000000 0.74066700 1 Cl Cl31 1 0.00000000 0.00000000 0.24066700 1 " 22472,mp-22472,False,0.0,-2.117638643666667,1999,"# generated using pymatgen data_Ba3CuRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92164195 _cell_length_b 5.92164195 _cell_length_c 14.40244500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 121.76733061 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3CuRu2O9 _chemical_formula_sum 'Ba6 Cu2 Ru4 O18' _cell_volume 429.37628025 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.67811100 0.32188900 0.59452700 1 Ba Ba1 1 0.32188900 0.67811100 0.40547300 1 Ba Ba2 1 0.32188900 0.67811100 0.09452700 1 Ba Ba3 1 0.67811100 0.32188900 0.90547300 1 Ba Ba4 1 0.98277900 0.01722100 0.25000000 1 Ba Ba5 1 0.01722100 0.98277900 0.75000000 1 Cu Cu6 1 0.00000000 0.00000000 0.50000000 1 Cu Cu7 1 0.00000000 0.00000000 0.00000000 1 Ru Ru8 1 0.64817600 0.35182400 0.34785100 1 Ru Ru9 1 0.35182400 0.64817600 0.65214900 1 Ru Ru10 1 0.35182400 0.64817600 0.84785100 1 Ru Ru11 1 0.64817600 0.35182400 0.15214900 1 O O12 1 0.81996300 0.68750300 0.41063200 1 O O13 1 0.68750300 0.81996300 0.58936800 1 O O14 1 0.18003700 0.31249700 0.91063200 1 O O15 1 0.31249700 0.18003700 0.08936800 1 O O16 1 0.18003700 0.31249700 0.58936800 1 O O17 1 0.31249700 0.18003700 0.41063200 1 O O18 1 0.81996300 0.68750300 0.08936800 1 O O19 1 0.68750300 0.81996300 0.91063200 1 O O20 1 0.19715100 0.80284900 0.58116600 1 O O21 1 0.80284900 0.19715100 0.41883400 1 O O22 1 0.80284900 0.19715100 0.08116600 1 O O23 1 0.19715100 0.80284900 0.91883400 1 O O24 1 0.50167400 0.49832600 0.75000000 1 O O25 1 0.49832600 0.50167400 0.25000000 1 O O26 1 0.50184500 0.94871000 0.75000000 1 O O27 1 0.94871000 0.50184500 0.25000000 1 O O28 1 0.49815600 0.05129000 0.25000000 1 O O29 1 0.05129000 0.49815500 0.75000000 1 " 18090,mp-18090,False,0.0,-1.5436018078125002,1999,"# generated using pymatgen data_Ba3TaAs3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.81808800 _cell_length_b 11.24893700 _cell_length_c 13.68253000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3TaAs3O _chemical_formula_sum 'Ba12 Ta4 As12 O4' _cell_volume 1049.39863715 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.24292600 0.04477100 0.13095000 1 Ba Ba1 1 0.72714300 0.75000000 0.12857200 1 Ba Ba2 1 0.77285700 0.25000000 0.62857200 1 Ba Ba3 1 0.27285700 0.25000000 0.87142800 1 Ba Ba4 1 0.75707400 0.95522900 0.86905000 1 Ba Ba5 1 0.25707400 0.54477100 0.63095000 1 Ba Ba6 1 0.24292600 0.45522900 0.13095000 1 Ba Ba7 1 0.74292600 0.04477100 0.36905000 1 Ba Ba8 1 0.25707400 0.95522900 0.63095000 1 Ba Ba9 1 0.74292600 0.45522900 0.36905000 1 Ba Ba10 1 0.75707400 0.54477100 0.86905000 1 Ba Ba11 1 0.22714300 0.75000000 0.37142800 1 Ta Ta12 1 0.66152700 0.75000000 0.54532400 1 Ta Ta13 1 0.16152700 0.75000000 0.95467600 1 Ta Ta14 1 0.33847300 0.25000000 0.45467600 1 Ta Ta15 1 0.83847300 0.25000000 0.04532400 1 As As16 1 0.27234000 0.25000000 0.63339500 1 As As17 1 0.77234000 0.25000000 0.86660500 1 As As18 1 0.72766000 0.75000000 0.36660500 1 As As19 1 0.22766000 0.75000000 0.13339500 1 As As20 1 0.73614400 0.44375200 0.11761900 1 As As21 1 0.23614400 0.05624800 0.38238100 1 As As22 1 0.26385600 0.94375200 0.88238100 1 As As23 1 0.76385600 0.55624800 0.61761900 1 As As24 1 0.26385600 0.55624800 0.88238100 1 As As25 1 0.23614400 0.44375200 0.38238100 1 As As26 1 0.73614400 0.05624800 0.11761900 1 As As27 1 0.76385600 0.94375200 0.61761900 1 O O28 1 0.11377900 0.25000000 0.05318200 1 O O29 1 0.61377900 0.25000000 0.44681800 1 O O30 1 0.88622100 0.75000000 0.94681800 1 O O31 1 0.38622100 0.75000000 0.55318200 1 " 1203948,mp-1203948,False,0.2010951465428379,-0.6208688916666665,1999,"# generated using pymatgen data_P2H12N8O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63536100 _cell_length_b 8.15482812 _cell_length_c 11.27586648 _cell_angle_alpha 94.89147015 _cell_angle_beta 98.59010967 _cell_angle_gamma 101.05403289 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2H12N8O3 _chemical_formula_sum 'P4 H24 N16 O6' _cell_volume 499.39174564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.00250700 0.75732500 0.87135700 1 P P1 1 0.99749300 0.24267500 0.12864300 1 P P2 1 0.70127100 0.80523000 0.65190300 1 P P3 1 0.29872900 0.19477000 0.34809700 1 H H4 1 0.76514400 0.55054700 0.58236800 1 H H5 1 0.23485600 0.44945300 0.41763200 1 H H6 1 0.75319500 0.67930300 0.46942700 1 H H7 1 0.24680500 0.32069700 0.53057300 1 H H8 1 0.01624300 0.00773100 0.61599300 1 H H9 1 0.98375700 0.99226900 0.38400700 1 H H10 1 0.78413000 0.09226300 0.65448500 1 H H11 1 0.21587000 0.90773700 0.34551500 1 H H12 1 0.34196800 0.83793800 0.54065900 1 H H13 1 0.65803200 0.16206200 0.45934100 1 H H14 1 0.28818800 0.72334000 0.65720700 1 H H15 1 0.71181200 0.27666000 0.34279300 1 H H16 1 0.06635400 0.73264800 0.07240700 1 H H17 1 0.93364600 0.26735200 0.92759300 1 H H18 1 0.76202400 0.68083800 0.01506400 1 H H19 1 0.23797600 0.31916200 0.98493600 1 H H20 1 0.28591100 0.58682200 0.85365600 1 H H21 1 0.71408900 0.41317800 0.14634400 1 H H22 1 0.00139000 0.49450600 0.77912800 1 H H23 1 0.99861000 0.50549400 0.22087200 1 H H24 1 0.35937500 0.91836700 0.83574600 1 H H25 1 0.64062500 0.08163300 0.16425400 1 H H26 1 0.22295500 0.02659900 0.93509100 1 H H27 1 0.77704500 0.97340100 0.06490900 1 N N28 1 0.79629700 0.67112100 0.56049900 1 N N29 1 0.20370300 0.32887900 0.43950100 1 N N30 1 0.83102300 0.98869100 0.61344300 1 N N31 1 0.16897700 0.01130900 0.38655700 1 N N32 1 0.40756400 0.81359800 0.62517000 1 N N33 1 0.59243600 0.18640200 0.37483000 1 N N34 1 0.92942100 0.75065000 0.00796500 1 N N35 1 0.07057900 0.24935000 0.99203500 1 N N36 1 0.12212600 0.60574300 0.81132800 1 N N37 1 0.87787400 0.39425700 0.18867200 1 N N38 1 0.24239700 0.91271600 0.89672400 1 N N39 1 0.75760300 0.08728400 0.10327600 1 N N40 1 0.74999300 0.76343800 0.78745800 1 N N41 1 0.25000700 0.23656200 0.21254200 1 N N42 1 0.51020100 0.31982100 0.76116200 1 N N43 1 0.48979900 0.68017900 0.23883800 1 O O44 1 0.55568300 0.35467300 0.87490900 1 O O45 1 0.44431700 0.64532700 0.12509100 1 O O46 1 0.68749800 0.31378000 0.70257900 1 O O47 1 0.31250200 0.68622000 0.29742100 1 O O48 1 0.29193900 0.29188700 0.70485900 1 O O49 1 0.70806100 0.70811300 0.29514100 1 " 556857,mp-556857,False,0.0,-2.0791122720000006,1999,"# generated using pymatgen data_VCdO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64511000 _cell_length_b 5.32889100 _cell_length_c 14.58033500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCdO3 _chemical_formula_sum 'V4 Cd4 O12' _cell_volume 283.21416984 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.91771200 0.91910600 1 V V1 1 0.25000000 0.08228800 0.08089400 1 V V2 1 0.75000000 0.58228800 0.41910600 1 V V3 1 0.25000000 0.41771200 0.58089400 1 Cd Cd4 1 0.75000000 0.62995000 0.18046000 1 Cd Cd5 1 0.25000000 0.12995000 0.31954000 1 Cd Cd6 1 0.25000000 0.37005000 0.81954000 1 Cd Cd7 1 0.75000000 0.87005000 0.68046000 1 O O8 1 0.25000000 0.89007000 0.19270000 1 O O9 1 0.75000000 0.10993000 0.80730000 1 O O10 1 0.25000000 0.60993000 0.69270000 1 O O11 1 0.75000000 0.39007000 0.30730100 1 O O12 1 0.75000000 0.89267000 0.38930000 1 O O13 1 0.25000000 0.39267000 0.11070000 1 O O14 1 0.25000000 0.10733000 0.61070000 1 O O15 1 0.75000000 0.60733000 0.88930000 1 O O16 1 0.75000000 0.53893000 0.55578600 1 O O17 1 0.75000000 0.96107000 0.05578600 1 O O18 1 0.25000000 0.46107000 0.44421400 1 O O19 1 0.25000000 0.03893000 0.94421400 1 " 1204031,mp-1204031,False,0.1775340717187497,-1.2701544182519537,1999,"# generated using pymatgen data_Zn3Se3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20058200 _cell_length_b 8.33735723 _cell_length_c 8.80680441 _cell_angle_alpha 64.46594992 _cell_angle_beta 68.49848698 _cell_angle_gamma 68.82866477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3Se3O10 _chemical_formula_sum 'Zn6 Se6 O20' _cell_volume 490.48436233 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.50000000 0.50000000 0.50000000 1 Zn Zn2 1 0.03623400 0.66039600 0.79770600 1 Zn Zn3 1 0.96376600 0.33960400 0.20229400 1 Zn Zn4 1 0.18046500 0.29157400 0.57192800 1 Zn Zn5 1 0.81953500 0.70842600 0.42807200 1 Se Se6 1 0.34226400 0.21288900 0.90462600 1 Se Se7 1 0.65773600 0.78711100 0.09537400 1 Se Se8 1 0.32861400 0.84374400 0.68098600 1 Se Se9 1 0.67138600 0.15625600 0.31901400 1 Se Se10 1 0.79703700 0.42455200 0.78777600 1 Se Se11 1 0.20296300 0.57544800 0.21222400 1 O O12 1 0.36447700 0.30103300 0.67974300 1 O O13 1 0.63552300 0.69896700 0.32025700 1 O O14 1 0.25614500 0.03372500 0.96010900 1 O O15 1 0.74385500 0.96627500 0.03989100 1 O O16 1 0.16120300 0.38574400 0.96651400 1 O O17 1 0.83879700 0.61425600 0.03348600 1 O O18 1 0.29260500 0.69173900 0.61704200 1 O O19 1 0.70739500 0.30826100 0.38295800 1 O O20 1 0.13683000 0.82492000 0.85616800 1 O O21 1 0.86317000 0.17508000 0.14383200 1 O O22 1 0.27030200 0.05432700 0.52570600 1 O O23 1 0.72969800 0.94567300 0.47429400 1 O O24 1 0.95732300 0.22861500 0.76149400 1 O O25 1 0.04267700 0.77138500 0.23850600 1 O O26 1 0.68871800 0.50871900 0.62354200 1 O O27 1 0.31128200 0.49128100 0.37645800 1 O O28 1 0.94107000 0.57220000 0.66991300 1 O O29 1 0.05893000 0.42780000 0.33008700 1 O O30 1 0.83854600 0.90573100 0.71451500 1 O O31 1 0.16145400 0.09426900 0.28548500 1 " 29568,mp-29568,False,0.0,-0.7223899461979167,1999,"# generated using pymatgen data_RuS3Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18314500 _cell_length_b 8.40546757 _cell_length_c 11.21327152 _cell_angle_alpha 104.25385499 _cell_angle_beta 98.87386433 _cell_angle_gamma 108.69477483 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuS3Cl8 _chemical_formula_sum 'Ru2 S6 Cl16' _cell_volume 684.87907142 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.88549400 0.84637600 0.83246600 1 Ru Ru1 1 0.11450600 0.15362400 0.16753400 1 S S2 1 0.03148400 0.36177400 0.28148200 1 S S3 1 0.67508200 0.80846500 0.66372800 1 S S4 1 0.32491800 0.19153500 0.33627200 1 S S5 1 0.96851600 0.63822600 0.71851800 1 S S6 1 0.68387900 0.66926200 0.90880800 1 S S7 1 0.31612100 0.33073800 0.09119200 1 Cl Cl8 1 0.89199700 0.12420500 0.97350800 1 Cl Cl9 1 0.10800300 0.87579500 0.02649200 1 Cl Cl10 1 0.50525100 0.23165100 0.04029600 1 Cl Cl11 1 0.49474900 0.76834900 0.95970400 1 Cl Cl12 1 0.48937000 0.55566000 0.23799200 1 Cl Cl13 1 0.51063000 0.44434000 0.76200800 1 Cl Cl14 1 0.52778000 0.95981300 0.71422900 1 Cl Cl15 1 0.13181200 0.02904700 0.77321900 1 Cl Cl16 1 0.21494800 0.52454000 0.45442900 1 Cl Cl17 1 0.78505200 0.47546000 0.54557100 1 Cl Cl18 1 0.03405400 0.55061200 0.19270700 1 Cl Cl19 1 0.96594600 0.44938800 0.80729300 1 Cl Cl20 1 0.86818800 0.97095300 0.22678100 1 Cl Cl21 1 0.47222000 0.04018700 0.28577100 1 Cl Cl22 1 0.22601300 0.08720900 0.47222700 1 Cl Cl23 1 0.77398700 0.91279100 0.52777300 1 " 680159,mp-680159,False,0.0,-1.7648035485742706,1999,"# generated using pymatgen data_CsTa6PbCl18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.43992760 _cell_length_b 9.43992760 _cell_length_c 17.58799200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999722 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTa6PbCl18 _chemical_formula_sum 'Cs2 Ta12 Pb2 Cl36' _cell_volume 1357.32619471 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66666700 0.33333300 0.75000000 1 Cs Cs1 1 0.33333300 0.66666700 0.25000000 1 Ta Ta2 1 0.80843600 0.83489900 0.93188100 1 Ta Ta3 1 0.83489900 0.02646300 0.06811900 1 Ta Ta4 1 0.19156400 0.02646300 0.43188100 1 Ta Ta5 1 0.19156400 0.16510100 0.06811900 1 Ta Ta6 1 0.16510100 0.97353700 0.93188100 1 Ta Ta7 1 0.97353700 0.16510100 0.43188100 1 Ta Ta8 1 0.80843600 0.97353700 0.56811900 1 Ta Ta9 1 0.02646300 0.83489900 0.56811900 1 Ta Ta10 1 0.16510100 0.19156400 0.56811900 1 Ta Ta11 1 0.83489900 0.80843600 0.43188100 1 Ta Ta12 1 0.97353700 0.80843600 0.06811900 1 Ta Ta13 1 0.02646300 0.19156400 0.93188100 1 Pb Pb14 1 0.66666700 0.33333300 0.25000000 1 Pb Pb15 1 0.33333300 0.66666700 0.75000000 1 Cl Cl16 1 0.83790900 0.58336200 0.50012800 1 Cl Cl17 1 0.05396800 0.62392300 0.65508300 1 Cl Cl18 1 0.41663800 0.16209100 0.99987200 1 Cl Cl19 1 0.74545200 0.16209100 0.50012800 1 Cl Cl20 1 0.16209100 0.74545200 0.00012800 1 Cl Cl21 1 0.16209100 0.41663800 0.49987200 1 Cl Cl22 1 0.22386800 0.03025800 0.65949500 1 Cl Cl23 1 0.96974200 0.19361000 0.65949500 1 Cl Cl24 1 0.62392300 0.05396800 0.15508300 1 Cl Cl25 1 0.19361000 0.96974200 0.15949500 1 Cl Cl26 1 0.03025800 0.22386800 0.15949500 1 Cl Cl27 1 0.56995600 0.62392300 0.84491700 1 Cl Cl28 1 0.58336200 0.83790900 0.00012800 1 Cl Cl29 1 0.37607700 0.43004400 0.65508300 1 Cl Cl30 1 0.41663800 0.25454800 0.50012800 1 Cl Cl31 1 0.83790900 0.25454800 0.99987200 1 Cl Cl32 1 0.43004400 0.05396800 0.34491700 1 Cl Cl33 1 0.77613200 0.96974200 0.34050500 1 Cl Cl34 1 0.58336200 0.74545200 0.49987200 1 Cl Cl35 1 0.80639000 0.03025800 0.84050500 1 Cl Cl36 1 0.25454800 0.83790900 0.49987200 1 Cl Cl37 1 0.62392300 0.56995600 0.34491700 1 Cl Cl38 1 0.94603200 0.56995600 0.15508300 1 Cl Cl39 1 0.94603200 0.37607700 0.34491700 1 Cl Cl40 1 0.77613200 0.80639000 0.15949500 1 Cl Cl41 1 0.96974200 0.77613200 0.84050500 1 Cl Cl42 1 0.56995600 0.94603200 0.65508300 1 Cl Cl43 1 0.22386800 0.19361000 0.84050500 1 Cl Cl44 1 0.25454800 0.41663800 0.00012800 1 Cl Cl45 1 0.19361000 0.22386800 0.34050500 1 Cl Cl46 1 0.37607700 0.94603200 0.84491700 1 Cl Cl47 1 0.05396800 0.43004400 0.84491700 1 Cl Cl48 1 0.80639000 0.77613200 0.65949500 1 Cl Cl49 1 0.43004400 0.37607700 0.15508300 1 Cl Cl50 1 0.03025800 0.80639000 0.34050500 1 Cl Cl51 1 0.74545200 0.58336200 0.99987200 1 " 1065428,mp-1065428,False,1.576546580625,1.576546580625,1999,"# generated using pymatgen data_Rb3Re _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06089400 _cell_length_b 6.06089400 _cell_length_c 6.06089400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Re _chemical_formula_sum 'Rb3 Re1' _cell_volume 222.64352323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.50000000 0.50000000 1 Rb Rb1 1 0.50000000 0.50000000 0.00000000 1 Rb Rb2 1 0.50000000 0.00000000 0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 " 697168,mp-697168,False,0.0,-1.0066260763636372,1999,"# generated using pymatgen data_MgH6(NCl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92565986 _cell_length_b 6.92565986 _cell_length_c 6.92565986 _cell_angle_alpha 114.21402029 _cell_angle_beta 107.22327586 _cell_angle_gamma 107.08305762 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgH6(NCl)2 _chemical_formula_sum 'Mg2 H12 N4 Cl4' _cell_volume 254.39244574 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00312000 0.75312000 0.25000000 1 Mg Mg1 1 0.99688000 0.24688000 0.75000000 1 H H2 1 0.58220900 0.65332400 0.92888500 1 H H3 1 0.77556100 0.34667600 0.42888500 1 H H4 1 0.41779100 0.34667600 0.07111500 1 H H5 1 0.22443900 0.65332400 0.57111500 1 H H6 1 0.76851300 0.93424100 0.05006700 1 H H7 1 0.61582600 0.06575900 0.33427200 1 H H8 1 0.61582600 0.28155400 0.55006700 1 H H9 1 0.76851300 0.71844600 0.83427200 1 H H10 1 0.23148700 0.06575900 0.94993300 1 H H11 1 0.38417400 0.93424100 0.66572800 1 H H12 1 0.38417400 0.71844600 0.44993300 1 H H13 1 0.23148700 0.28155400 0.16572800 1 N N14 1 0.75021800 0.76369600 0.98652300 1 N N15 1 0.72282700 0.23630400 0.48652300 1 N N16 1 0.24978200 0.23630400 0.01347700 1 N N17 1 0.27717300 0.76369600 0.51347700 1 Cl Cl18 1 0.21518400 0.70887200 0.99368800 1 Cl Cl19 1 0.78481600 0.29112800 0.00631200 1 Cl Cl20 1 0.78481600 0.77850500 0.49368800 1 Cl Cl21 1 0.21518400 0.22149500 0.50631200 1 " 21820,mp-21820,False,0.0,-0.7773692267500003,1999,"# generated using pymatgen data_Yb2Sn5Pt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49334000 _cell_length_b 7.43751400 _cell_length_c 26.74316100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Sn5Pt3 _chemical_formula_sum 'Yb8 Sn20 Pt12' _cell_volume 893.73716299 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.75000000 0.25139400 0.92294200 1 Yb Yb1 1 0.75000000 0.28298900 0.22705200 1 Yb Yb2 1 0.25000000 0.21701100 0.72705200 1 Yb Yb3 1 0.75000000 0.78298900 0.27294800 1 Yb Yb4 1 0.75000000 0.75139400 0.57705800 1 Yb Yb5 1 0.25000000 0.74860600 0.07705800 1 Yb Yb6 1 0.25000000 0.71701100 0.77294800 1 Yb Yb7 1 0.25000000 0.24860600 0.42294200 1 Sn Sn8 1 0.75000000 0.21538100 0.63112000 1 Sn Sn9 1 0.75000000 0.87967700 0.70174100 1 Sn Sn10 1 0.75000000 0.46165200 0.04343100 1 Sn Sn11 1 0.25000000 0.59388500 0.65313600 1 Sn Sn12 1 0.75000000 0.90611500 0.15313600 1 Sn Sn13 1 0.25000000 0.03834800 0.54343100 1 Sn Sn14 1 0.25000000 0.78461900 0.36888000 1 Sn Sn15 1 0.25000000 0.46471200 0.54348000 1 Sn Sn16 1 0.25000000 0.53834800 0.95656900 1 Sn Sn17 1 0.25000000 0.28461900 0.13112000 1 Sn Sn18 1 0.25000000 0.96471200 0.95652000 1 Sn Sn19 1 0.25000000 0.62032300 0.20174100 1 Sn Sn20 1 0.75000000 0.37967700 0.79825900 1 Sn Sn21 1 0.25000000 0.12032300 0.29825900 1 Sn Sn22 1 0.75000000 0.03528800 0.04348000 1 Sn Sn23 1 0.75000000 0.71538100 0.86888000 1 Sn Sn24 1 0.75000000 0.53528800 0.45652000 1 Sn Sn25 1 0.75000000 0.96165200 0.45656900 1 Sn Sn26 1 0.75000000 0.40611500 0.34686400 1 Sn Sn27 1 0.25000000 0.09388500 0.84686400 1 Pt Pt28 1 0.25000000 0.00072900 0.20125100 1 Pt Pt29 1 0.25000000 0.96458900 0.64341300 1 Pt Pt30 1 0.75000000 0.49927100 0.70125100 1 Pt Pt31 1 0.75000000 0.03541100 0.35658700 1 Pt Pt32 1 0.75000000 0.25730300 0.52778100 1 Pt Pt33 1 0.75000000 0.75730300 0.97221900 1 Pt Pt34 1 0.75000000 0.99927100 0.79874900 1 Pt Pt35 1 0.25000000 0.24269700 0.02778100 1 Pt Pt36 1 0.75000000 0.53541100 0.14341300 1 Pt Pt37 1 0.25000000 0.46458900 0.85658700 1 Pt Pt38 1 0.25000000 0.74269700 0.47221900 1 Pt Pt39 1 0.25000000 0.50072900 0.29874900 1 " 19265,mp-19265,False,0.0,-2.5033925365000016,1999,"# generated using pymatgen data_DyNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21173600 _cell_length_b 5.62269700 _cell_length_c 7.45341500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyNiO3 _chemical_formula_sum 'Dy4 Ni4 O12' _cell_volume 218.41496537 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.02119300 0.92244700 0.75000000 1 Dy Dy1 1 0.52119300 0.57755300 0.25000000 1 Dy Dy2 1 0.47880700 0.42244700 0.75000000 1 Dy Dy3 1 0.97880700 0.07755300 0.25000000 1 Ni Ni4 1 0.50000000 0.00000000 0.50000000 1 Ni Ni5 1 0.00000000 0.50000000 0.50000000 1 Ni Ni6 1 0.00000000 0.50000000 0.00000000 1 Ni Ni7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.69695900 0.30768800 0.44799800 1 O O9 1 0.19695900 0.19231200 0.55200200 1 O O10 1 0.80304100 0.80768800 0.05200200 1 O O11 1 0.30304100 0.69231200 0.94799800 1 O O12 1 0.30304100 0.69231200 0.55200200 1 O O13 1 0.80304100 0.80768800 0.44799800 1 O O14 1 0.19695900 0.19231200 0.94799800 1 O O15 1 0.69695900 0.30768800 0.05200200 1 O O16 1 0.10459600 0.46945900 0.25000000 1 O O17 1 0.60459600 0.03054100 0.75000000 1 O O18 1 0.39540400 0.96945900 0.25000000 1 O O19 1 0.89540400 0.53054100 0.75000000 1 " 557761,mp-557761,False,0.0,-1.4560364542222222,1999,"# generated using pymatgen data_KBa4Sb3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.53640582 _cell_length_b 10.53640582 _cell_length_c 10.53640582 _cell_angle_alpha 129.70994852 _cell_angle_beta 129.70994852 _cell_angle_gamma 73.87088712 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa4Sb3O _chemical_formula_sum 'K2 Ba8 Sb6 O2' _cell_volume 675.22760102 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Ba Ba2 1 0.81224600 0.99583400 0.50000000 1 Ba Ba3 1 0.49583400 0.31224600 0.50000000 1 Ba Ba4 1 0.99583400 0.49583400 0.18358900 1 Ba Ba5 1 0.18775400 0.00416600 0.50000000 1 Ba Ba6 1 0.68775400 0.18775400 0.18358900 1 Ba Ba7 1 0.00416600 0.50416600 0.81641100 1 Ba Ba8 1 0.31224600 0.81224600 0.81641100 1 Ba Ba9 1 0.50416600 0.68775400 0.50000000 1 Sb Sb10 1 0.88445100 0.61554900 0.50000000 1 Sb Sb11 1 0.25000000 0.25000000 0.00000000 1 Sb Sb12 1 0.38445100 0.88445100 0.26890200 1 Sb Sb13 1 0.61554900 0.11554900 0.73109800 1 Sb Sb14 1 0.11554900 0.38445100 0.50000000 1 Sb Sb15 1 0.75000000 0.75000000 0.00000000 1 O O16 1 0.25000000 0.75000000 0.50000000 1 O O17 1 0.75000000 0.25000000 0.50000000 1 " 21774,mp-21774,False,0.0,-0.7249544302499998,1999,"# generated using pymatgen data_Ca2Sn5Pt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50985500 _cell_length_b 7.49949900 _cell_length_c 26.79513400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Sn5Pt3 _chemical_formula_sum 'Ca8 Sn20 Pt12' _cell_volume 906.25572592 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.25306000 0.92338400 1 Ca Ca1 1 0.25000000 0.74694000 0.07661600 1 Ca Ca2 1 0.75000000 0.75306000 0.57661600 1 Ca Ca3 1 0.25000000 0.24694000 0.42338400 1 Ca Ca4 1 0.75000000 0.28542400 0.22662700 1 Ca Ca5 1 0.25000000 0.71457600 0.77337300 1 Ca Ca6 1 0.75000000 0.78542400 0.27337300 1 Ca Ca7 1 0.25000000 0.21457600 0.72662700 1 Sn Sn8 1 0.25000000 0.46422200 0.54338500 1 Sn Sn9 1 0.25000000 0.03990500 0.54354600 1 Sn Sn10 1 0.75000000 0.96009500 0.45645400 1 Sn Sn11 1 0.25000000 0.53990500 0.95645400 1 Sn Sn12 1 0.75000000 0.46009500 0.04354600 1 Sn Sn13 1 0.75000000 0.37803700 0.79823600 1 Sn Sn14 1 0.75000000 0.53577800 0.45661500 1 Sn Sn15 1 0.25000000 0.96422200 0.95661500 1 Sn Sn16 1 0.75000000 0.03577800 0.04338500 1 Sn Sn17 1 0.25000000 0.78789300 0.36898000 1 Sn Sn18 1 0.75000000 0.21210700 0.63102000 1 Sn Sn19 1 0.25000000 0.28789300 0.13102000 1 Sn Sn20 1 0.75000000 0.90750500 0.15305900 1 Sn Sn21 1 0.25000000 0.62196300 0.20176400 1 Sn Sn22 1 0.75000000 0.87803700 0.70176400 1 Sn Sn23 1 0.25000000 0.12196300 0.29823600 1 Sn Sn24 1 0.25000000 0.59249500 0.65305900 1 Sn Sn25 1 0.25000000 0.09249500 0.84694100 1 Sn Sn26 1 0.75000000 0.40750500 0.34694100 1 Sn Sn27 1 0.75000000 0.71210700 0.86898000 1 Pt Pt28 1 0.75000000 0.00043600 0.79957600 1 Pt Pt29 1 0.25000000 0.74394100 0.47260000 1 Pt Pt30 1 0.75000000 0.25605900 0.52740000 1 Pt Pt31 1 0.25000000 0.24394100 0.02740000 1 Pt Pt32 1 0.75000000 0.75605900 0.97260000 1 Pt Pt33 1 0.25000000 0.95960500 0.64280700 1 Pt Pt34 1 0.75000000 0.04039500 0.35719300 1 Pt Pt35 1 0.25000000 0.45960500 0.85719300 1 Pt Pt36 1 0.75000000 0.54039500 0.14280700 1 Pt Pt37 1 0.25000000 0.49956400 0.29957600 1 Pt Pt38 1 0.75000000 0.50043600 0.70042400 1 Pt Pt39 1 0.25000000 0.99956400 0.20042400 1 " 704617,mp-704617,False,0.029290590312482934,-2.061196313229167,1999,"# generated using pymatgen data_InCuPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71456200 _cell_length_b 7.38048400 _cell_length_c 7.93096700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuPO5 _chemical_formula_sum 'In4 Cu4 P4 O20' _cell_volume 393.03269039 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.25000000 0.21114000 0.17396200 1 In In1 1 0.75000000 0.71114000 0.32603800 1 In In2 1 0.75000000 0.78886000 0.82603800 1 In In3 1 0.25000000 0.28886000 0.67396200 1 Cu Cu4 1 0.00000000 0.00000000 0.50000000 1 Cu Cu5 1 0.50000000 0.50000000 0.00000000 1 Cu Cu6 1 0.00000000 0.50000000 0.00000000 1 Cu Cu7 1 0.50000000 0.00000000 0.50000000 1 P P8 1 0.25000000 0.64185000 0.39148400 1 P P9 1 0.75000000 0.14185000 0.10851600 1 P P10 1 0.75000000 0.35815000 0.60851600 1 P P11 1 0.25000000 0.85815000 0.89148400 1 O O12 1 0.75000000 0.04839600 0.93640200 1 O O13 1 0.06324200 0.76923700 0.37684100 1 O O14 1 0.43675800 0.76923700 0.37684100 1 O O15 1 0.25000000 0.98918300 0.74060300 1 O O16 1 0.56324200 0.23076300 0.62315900 1 O O17 1 0.75000000 0.01081700 0.25939700 1 O O18 1 0.43675800 0.73076300 0.87684100 1 O O19 1 0.56324200 0.26923700 0.12315900 1 O O20 1 0.93675800 0.26923700 0.12315900 1 O O21 1 0.06324200 0.73076300 0.87684100 1 O O22 1 0.75000000 0.87540600 0.56995100 1 O O23 1 0.25000000 0.37540600 0.93004900 1 O O24 1 0.25000000 0.12459400 0.43004900 1 O O25 1 0.75000000 0.45160400 0.43640200 1 O O26 1 0.25000000 0.51081700 0.24060300 1 O O27 1 0.25000000 0.95160400 0.06359800 1 O O28 1 0.25000000 0.54839600 0.56359800 1 O O29 1 0.75000000 0.62459400 0.06995100 1 O O30 1 0.75000000 0.48918300 0.75939700 1 O O31 1 0.93675800 0.23076300 0.62315900 1 " 703567,mp-703567,False,0.11779153666665998,-1.6283363719333328,1999,"# generated using pymatgen data_TiH12N2(O2F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.13070200 _cell_length_b 6.27249100 _cell_length_c 7.49484976 _cell_angle_alpha 69.52200770 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiH12N2(O2F3)2 _chemical_formula_sum 'Ti2 H24 N4 O8 F12' _cell_volume 446.16189688 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.50000000 0.00000000 0.50000000 1 Ti Ti1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.77296700 0.48485000 0.32086900 1 H H3 1 0.27296700 0.51515000 0.17913100 1 H H4 1 0.22703300 0.51515000 0.67913100 1 H H5 1 0.72703300 0.48485000 0.82086900 1 H H6 1 0.62128200 0.55583000 0.38099900 1 H H7 1 0.12128200 0.44417000 0.11900100 1 H H8 1 0.37871800 0.44417000 0.61900100 1 H H9 1 0.87871800 0.55583000 0.88099900 1 H H10 1 0.73651300 0.76405800 0.27915500 1 H H11 1 0.23651300 0.23594200 0.22084500 1 H H12 1 0.26348700 0.23594200 0.72084500 1 H H13 1 0.76348700 0.76405800 0.77915500 1 H H14 1 0.55545800 0.67072200 0.09871100 1 H H15 1 0.05545800 0.32927800 0.40128900 1 H H16 1 0.44454200 0.32927800 0.90128900 1 H H17 1 0.94454200 0.67072200 0.59871100 1 H H18 1 0.62554500 0.15665000 0.83396400 1 H H19 1 0.12554500 0.84335000 0.66603600 1 H H20 1 0.37445500 0.84335000 0.16603600 1 H H21 1 0.87445500 0.15665000 0.33396400 1 H H22 1 0.62663500 0.17980500 0.03997400 1 H H23 1 0.12663500 0.82019500 0.46002600 1 H H24 1 0.37336500 0.82019500 0.96002600 1 H H25 1 0.87336500 0.17980500 0.53997400 1 N N26 1 0.69802700 0.60913900 0.28298200 1 N N27 1 0.19802700 0.39086100 0.21701800 1 N N28 1 0.30197300 0.39086100 0.71701800 1 N N29 1 0.80197300 0.60913900 0.78298200 1 O O30 1 0.65222500 0.63088700 0.09887900 1 O O31 1 0.15222500 0.36911300 0.40112100 1 O O32 1 0.34777500 0.36911300 0.90112100 1 O O33 1 0.84777500 0.63088700 0.59887900 1 O O34 1 0.60722700 0.26168800 0.90339200 1 O O35 1 0.10722700 0.73831200 0.59660800 1 O O36 1 0.39277300 0.73831200 0.09660800 1 O O37 1 0.89277300 0.26168800 0.40339200 1 F F38 1 0.38214200 0.94290700 0.70664800 1 F F39 1 0.88214200 0.05709300 0.79335200 1 F F40 1 0.61785800 0.05709300 0.29335200 1 F F41 1 0.11785800 0.94290700 0.20664800 1 F F42 1 0.63950500 0.00602600 0.66888300 1 F F43 1 0.13950500 0.99397400 0.83111700 1 F F44 1 0.36049500 0.99397400 0.33111700 1 F F45 1 0.86049500 0.00602600 0.16888300 1 F F46 1 0.52232700 0.68349400 0.55900700 1 F F47 1 0.02232700 0.31650600 0.94099300 1 F F48 1 0.47767300 0.31650600 0.44099300 1 F F49 1 0.97767300 0.68349400 0.05900700 1 " 557792,mp-557792,False,0.0,-1.7780522900694449,1999,"# generated using pymatgen data_HfSCl6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.25344600 _cell_length_b 7.01628400 _cell_length_c 7.60977795 _cell_angle_alpha 64.99223324 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSCl6O _chemical_formula_sum 'Hf4 S4 Cl24 O4' _cell_volume 1076.77427392 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.07411800 0.49826300 0.65131600 1 Hf Hf1 1 0.57411800 0.50173700 0.84868400 1 Hf Hf2 1 0.42588200 0.49826300 0.15131600 1 Hf Hf3 1 0.92588200 0.50173700 0.34868400 1 S S4 1 0.36044300 0.87200800 0.67970200 1 S S5 1 0.63955700 0.12799200 0.32029800 1 S S6 1 0.13955700 0.87200800 0.17970200 1 S S7 1 0.86044300 0.12799200 0.82029800 1 Cl Cl8 1 0.66513200 0.68187200 0.83114000 1 Cl Cl9 1 0.03388100 0.26192400 0.94738300 1 Cl Cl10 1 0.46611900 0.26192400 0.44738300 1 Cl Cl11 1 0.96611900 0.73807600 0.05261700 1 Cl Cl12 1 0.39118800 0.75263200 0.25145300 1 Cl Cl13 1 0.33486800 0.31812800 0.16886000 1 Cl Cl14 1 0.67409600 0.90545300 0.23810700 1 Cl Cl15 1 0.16513200 0.31812800 0.66886000 1 Cl Cl16 1 0.47393100 0.30325300 0.96231000 1 Cl Cl17 1 0.53388100 0.73807600 0.55261700 1 Cl Cl18 1 0.32590400 0.09454700 0.76189300 1 Cl Cl19 1 0.97393100 0.69674700 0.53769000 1 Cl Cl20 1 0.52606900 0.69674700 0.03769000 1 Cl Cl21 1 0.17409600 0.09454700 0.26189300 1 Cl Cl22 1 0.82590400 0.90545300 0.73810700 1 Cl Cl23 1 0.21789800 0.71304600 0.18084300 1 Cl Cl24 1 0.02606900 0.30325300 0.46231000 1 Cl Cl25 1 0.83486800 0.68187200 0.33114000 1 Cl Cl26 1 0.89118800 0.24736800 0.24854700 1 Cl Cl27 1 0.10881200 0.75263200 0.75145300 1 Cl Cl28 1 0.78210200 0.28695400 0.81915700 1 Cl Cl29 1 0.60881200 0.24736800 0.74854700 1 Cl Cl30 1 0.28210200 0.71304600 0.68084300 1 Cl Cl31 1 0.71789800 0.28695400 0.31915700 1 O O32 1 0.10276000 0.72685300 0.34281000 1 O O33 1 0.89724000 0.27314700 0.65719000 1 O O34 1 0.60276000 0.27314700 0.15719000 1 O O35 1 0.39724000 0.72685300 0.84281000 1 " 699219,mp-699219,False,0.0,-2.339819655506465,1999,"# generated using pymatgen data_NaZnSiHO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22454800 _cell_length_b 7.76076300 _cell_length_c 9.49642600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZnSiHO4 _chemical_formula_sum 'Na4 Zn4 Si4 H4 O16' _cell_volume 385.04663558 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.02440200 0.20524200 0.33387600 1 Na Na1 1 0.52440200 0.29475800 0.66612400 1 Na Na2 1 0.97559800 0.70524200 0.16612400 1 Na Na3 1 0.47559800 0.79475800 0.83387600 1 Zn Zn4 1 0.47835600 0.88949400 0.48884700 1 Zn Zn5 1 0.97835600 0.61050600 0.51115300 1 Zn Zn6 1 0.52164400 0.38949400 0.01115300 1 Zn Zn7 1 0.02164400 0.11050600 0.98884700 1 Si Si8 1 0.51145100 0.01543000 0.16148100 1 Si Si9 1 0.01145100 0.48457000 0.83851900 1 Si Si10 1 0.48854900 0.51543000 0.33851900 1 Si Si11 1 0.98854900 0.98457000 0.66148100 1 H H12 1 0.97363400 0.78013200 0.87494400 1 H H13 1 0.47363400 0.71986800 0.12505600 1 H H14 1 0.02636600 0.28013200 0.62505600 1 H H15 1 0.52636600 0.21986800 0.37494400 1 O O16 1 0.82334100 0.01936000 0.14895500 1 O O17 1 0.32334100 0.48064000 0.85104500 1 O O18 1 0.17665900 0.51936000 0.35104500 1 O O19 1 0.67665900 0.98064000 0.64895500 1 O O20 1 0.42279400 0.04035500 0.32641100 1 O O21 1 0.92279400 0.45964500 0.67358900 1 O O22 1 0.57720600 0.54035500 0.17358900 1 O O23 1 0.07720600 0.95964500 0.82641100 1 O O24 1 0.63350500 0.66766500 0.43020200 1 O O25 1 0.13350500 0.83233500 0.56979800 1 O O26 1 0.36649500 0.16766500 0.06979800 1 O O27 1 0.86649500 0.33233500 0.93020200 1 O O28 1 0.60751900 0.33324200 0.40706500 1 O O29 1 0.10751900 0.16675800 0.59293500 1 O O30 1 0.39248100 0.83324200 0.09293500 1 O O31 1 0.89248100 0.66675800 0.90706500 1 " 24099,mp-24099,False,0.3776532242653614,-0.7693812995526313,1999,"# generated using pymatgen data_KCrH18N6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.11396409 _cell_length_b 10.11396409 _cell_length_c 10.11396360 _cell_angle_alpha 41.31912970 _cell_angle_beta 41.31912970 _cell_angle_gamma 41.31912880 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCrH18N6(ClO2)4 _chemical_formula_sum 'K1 Cr1 H18 N6 Cl4 O8' _cell_volume 407.41639590 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.97285000 0.20226200 0.63291700 1 H H3 1 0.02715000 0.36708300 0.79773800 1 H H4 1 0.79773800 0.02715000 0.36708300 1 H H5 1 0.36708300 0.79773800 0.02715000 1 H H6 1 0.02715000 0.79773800 0.36708300 1 H H7 1 0.36708300 0.02715000 0.79773800 1 H H8 1 0.79773800 0.36708300 0.02715000 1 H H9 1 0.97285000 0.63291700 0.20226200 1 H H10 1 0.20226200 0.97285000 0.63291700 1 H H11 1 0.63291700 0.20226200 0.97285000 1 H H12 1 0.81035000 0.81035000 0.43594600 1 H H13 1 0.43594600 0.81035000 0.81035000 1 H H14 1 0.81035000 0.43594600 0.81035000 1 H H15 1 0.18965000 0.56405400 0.18965000 1 H H16 1 0.18965000 0.18965000 0.56405400 1 H H17 1 0.56405400 0.18965000 0.18965000 1 H H18 1 0.63291700 0.97285000 0.20226200 1 H H19 1 0.20226200 0.63291700 0.97285000 1 N N20 1 0.89916800 0.32758400 0.89916800 1 N N21 1 0.67241600 0.10083200 0.10083200 1 N N22 1 0.32758400 0.89916800 0.89916800 1 N N23 1 0.89916800 0.89916800 0.32758400 1 N N24 1 0.10083200 0.67241600 0.10083200 1 N N25 1 0.10083200 0.10083200 0.67241600 1 Cl Cl26 1 0.81486000 0.81486000 0.81486000 1 Cl Cl27 1 0.18514000 0.18514000 0.18514000 1 Cl Cl28 1 0.37814800 0.37814800 0.37814800 1 Cl Cl29 1 0.62185200 0.62185200 0.62185200 1 O O30 1 0.86735200 0.86735200 0.86735200 1 O O31 1 0.98011400 0.31477800 0.31477800 1 O O32 1 0.13264800 0.13264800 0.13264800 1 O O33 1 0.31477800 0.31477800 0.98011400 1 O O34 1 0.31477800 0.98011400 0.31477800 1 O O35 1 0.68522200 0.01988600 0.68522200 1 O O36 1 0.01988600 0.68522200 0.68522200 1 O O37 1 0.68522200 0.68522200 0.01988600 1 " 621112,mp-621112,False,0.0,-1.8848800341077587,1999,"# generated using pymatgen data_Cs5Nb2S4Cl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.51399825 _cell_length_b 10.51399825 _cell_length_c 10.51399825 _cell_angle_alpha 138.81870434 _cell_angle_beta 120.05458792 _cell_angle_gamma 75.31795779 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5Nb2S4Cl9 _chemical_formula_sum 'Cs5 Nb2 S4 Cl9' _cell_volume 646.65569367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.44391600 0.66419100 0.77972500 1 Cs Cs1 1 0.88446600 0.66419100 0.22027500 1 Cs Cs2 1 0.50000000 0.00000000 0.50000000 1 Cs Cs3 1 0.55608400 0.33580900 0.22027500 1 Cs Cs4 1 0.11553400 0.33580900 0.77972500 1 Nb Nb5 1 0.08860100 0.08860100 0.00000000 1 Nb Nb6 1 0.91139900 0.91139900 0.00000000 1 S S7 1 0.09478200 0.75890900 0.85369100 1 S S8 1 0.90521800 0.75890900 0.66412800 1 S S9 1 0.90521800 0.24109100 0.14630900 1 S S10 1 0.09478200 0.24109100 0.33587200 1 Cl Cl11 1 0.20129200 0.96494400 0.76365100 1 Cl Cl12 1 0.62723000 0.87151500 0.75571600 1 Cl Cl13 1 0.79870800 0.03505600 0.23634900 1 Cl Cl14 1 0.37277000 0.12848500 0.24428400 1 Cl Cl15 1 0.11579900 0.87151500 0.24428400 1 Cl Cl16 1 0.20129200 0.43764100 0.23634900 1 Cl Cl17 1 0.79870800 0.56235900 0.76365100 1 Cl Cl18 1 0.88420100 0.12848500 0.75571600 1 Cl Cl19 1 0.50000000 0.50000000 0.00000000 1 " 698527,mp-698527,False,0.08818364968750014,-1.9147845281249998,1999,"# generated using pymatgen data_SbH3C2(O2F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94533917 _cell_length_b 7.94533917 _cell_length_c 8.60192270 _cell_angle_alpha 57.47243205 _cell_angle_beta 57.47243205 _cell_angle_gamma 70.27816881 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbH3C2(O2F3)2 _chemical_formula_sum 'Sb2 H6 C4 O8 F12' _cell_volume 385.12926020 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.14516500 0.85636400 0.50028400 1 Sb Sb1 1 0.85636400 0.14516500 0.00028400 1 H H2 1 0.43431500 0.92863600 0.61285200 1 H H3 1 0.92863600 0.43431500 0.11285200 1 H H4 1 0.62468100 0.90128900 0.95562600 1 H H5 1 0.90128900 0.62468100 0.45562600 1 H H6 1 0.38532300 0.39410400 0.53197700 1 H H7 1 0.39410400 0.38532300 0.03197700 1 C C8 1 0.52487000 0.93182200 0.78088900 1 C C9 1 0.93182200 0.52487000 0.28088900 1 C C10 1 0.48977200 0.16103000 0.70582500 1 C C11 1 0.16103000 0.48977200 0.20582500 1 O O12 1 0.48719100 0.84066100 0.71851000 1 O O13 1 0.84066100 0.48719100 0.21851000 1 O O14 1 0.59396000 0.82311700 0.91251200 1 O O15 1 0.82311700 0.59396000 0.41251200 1 O O16 1 0.41420500 0.24709200 0.57346800 1 O O17 1 0.24709200 0.41420500 0.07346800 1 O O18 1 0.53134900 0.23676000 0.77106300 1 O O19 1 0.23676000 0.53134900 0.27106300 1 F F20 1 0.04396600 0.75774200 0.78946000 1 F F21 1 0.75774200 0.04396600 0.28946000 1 F F22 1 0.25055400 0.95956000 0.21072800 1 F F23 1 0.95956000 0.25055400 0.71072800 1 F F24 1 0.33057200 0.00338400 0.45716200 1 F F25 1 0.00338400 0.33057200 0.95716200 1 F F26 1 0.95446900 0.70370700 0.55878600 1 F F27 1 0.70370700 0.95446900 0.05878600 1 F F28 1 0.94743300 0.07568600 0.49572500 1 F F29 1 0.07568600 0.94743300 0.99572500 1 F F30 1 0.34072800 0.63289200 0.50633600 1 F F31 1 0.63289200 0.34072800 0.00633600 1 " 18019,mp-18019,False,0.0,-2.9780627679047624,1999,"# generated using pymatgen data_K3Sm(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73040000 _cell_length_b 7.56000800 _cell_length_c 9.57348012 _cell_angle_alpha 88.88272650 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Sm(PO4)2 _chemical_formula_sum 'K6 Sm2 P4 O16' _cell_volume 414.66220870 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.49479000 0.19062300 1 K K1 1 0.75000000 0.50521000 0.80937700 1 K K2 1 0.25000000 0.64086800 0.59025400 1 K K3 1 0.75000000 0.35913200 0.40974600 1 K K4 1 0.75000000 0.79533000 0.08390300 1 K K5 1 0.25000000 0.20467000 0.91609700 1 Sm Sm6 1 0.25000000 0.99424400 0.28939900 1 Sm Sm7 1 0.75000000 0.00575600 0.71060100 1 P P8 1 0.75000000 0.81128300 0.42813800 1 P P9 1 0.75000000 0.23035500 0.08754500 1 P P10 1 0.25000000 0.76964500 0.91245500 1 P P11 1 0.25000000 0.18871700 0.57186200 1 O O12 1 0.75000000 0.43281300 0.10246500 1 O O13 1 0.47193800 0.84910400 0.83935100 1 O O14 1 0.97193800 0.15089600 0.16064900 1 O O15 1 0.52806200 0.15089600 0.16064900 1 O O16 1 0.75000000 0.71744500 0.57522400 1 O O17 1 0.25000000 0.28255500 0.42477600 1 O O18 1 0.75000000 0.01292200 0.45582500 1 O O19 1 0.25000000 0.98707800 0.54417500 1 O O20 1 0.02813400 0.24121200 0.65603800 1 O O21 1 0.52813400 0.75878800 0.34396200 1 O O22 1 0.97186600 0.75878800 0.34396200 1 O O23 1 0.47186600 0.24121200 0.65603800 1 O O24 1 0.25000000 0.82274200 0.06923000 1 O O25 1 0.75000000 0.17725800 0.93077000 1 O O26 1 0.25000000 0.56718700 0.89753500 1 O O27 1 0.02806200 0.84910400 0.83935100 1 " 1205303,mp-1205303,False,0.0,-4.050551150416667,1999,"# generated using pymatgen data_YbBeF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23536811 _cell_length_b 6.52319558 _cell_length_c 6.70757400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.50015240 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbBeF4 _chemical_formula_sum 'Yb4 Be4 F16' _cell_volume 264.13701308 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.40487400 0.22047600 0.65297200 1 Yb Yb1 1 0.90487400 0.72047600 0.84702800 1 Yb Yb2 1 0.59512600 0.77952400 0.34702800 1 Yb Yb3 1 0.09512600 0.27952400 0.15297200 1 Be Be4 1 0.88755700 0.19853600 0.66179300 1 Be Be5 1 0.38755700 0.69853600 0.83820700 1 Be Be6 1 0.11244300 0.80146400 0.33820700 1 Be Be7 1 0.61244300 0.30146400 0.16179300 1 F F8 1 0.07215000 0.25007200 0.49976200 1 F F9 1 0.57215000 0.75007300 0.00023800 1 F F10 1 0.92785000 0.74992700 0.50023800 1 F F11 1 0.42785000 0.24992700 0.99976200 1 F F12 1 0.99729700 0.11136700 0.84221200 1 F F13 1 0.49729700 0.61136700 0.65778800 1 F F14 1 0.00270300 0.88863300 0.15778800 1 F F15 1 0.50270300 0.38863300 0.34221200 1 F F16 1 0.67968900 0.02083600 0.60243500 1 F F17 1 0.17968900 0.52083600 0.89756500 1 F F18 1 0.32031100 0.97916400 0.39756500 1 F F19 1 0.82031100 0.47916400 0.10243500 1 F F20 1 0.78048900 0.38221500 0.71323900 1 F F21 1 0.28048900 0.88221500 0.78676100 1 F F22 1 0.21951100 0.61778500 0.28676100 1 F F23 1 0.71951100 0.11778500 0.21323900 1 " 698446,mp-698446,False,0.2059632956097568,-0.5656351152439031,1999,"# generated using pymatgen data_H24PtC8(NF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.19035381 _cell_length_b 8.19035381 _cell_length_c 8.19035381 _cell_angle_alpha 119.91603695 _cell_angle_beta 119.91603695 _cell_angle_gamma 90.14548989 _symmetry_Int_Tables_number 1 _chemical_formula_structural H24PtC8(NF3)2 _chemical_formula_sum 'H24 Pt1 C8 N2 F6' _cell_volume 388.99345046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.31251300 0.51548800 0.29036800 1 H H1 1 0.22512000 0.02214500 0.70963200 1 H H2 1 0.02214500 0.31251300 0.79702500 1 H H3 1 0.51548800 0.22512000 0.20297500 1 H H4 1 0.68748700 0.48451200 0.70963200 1 H H5 1 0.77488000 0.97785500 0.29036800 1 H H6 1 0.97785500 0.68748700 0.20297500 1 H H7 1 0.48451200 0.77488000 0.79702500 1 H H8 1 0.30994900 0.72263400 0.26620200 1 H H9 1 0.45643300 0.04374800 0.73379800 1 H H10 1 0.04374800 0.30994900 0.58731500 1 H H11 1 0.72263400 0.45643300 0.41268500 1 H H12 1 0.69005100 0.27736600 0.73379800 1 H H13 1 0.54356700 0.95625200 0.26620200 1 H H14 1 0.95625200 0.69005100 0.41268500 1 H H15 1 0.27736600 0.54356700 0.58731500 1 H H16 1 0.51770800 0.74928000 0.51813600 1 H H17 1 0.23114300 0.99957200 0.48186400 1 H H18 1 0.99957200 0.51770800 0.76842900 1 H H19 1 0.74928000 0.23114400 0.23157100 1 H H20 1 0.48229200 0.25072000 0.48186400 1 H H21 1 0.76885600 0.00042800 0.51813600 1 H H22 1 0.00042800 0.48229200 0.23157100 1 H H23 1 0.25072000 0.76885700 0.76842900 1 Pt Pt24 1 0.00000000 0.00000000 0.00000000 1 C C25 1 0.35607300 0.67856400 0.38499500 1 C C26 1 0.29356900 0.97107800 0.61500500 1 C C27 1 0.97107800 0.35607300 0.67750800 1 C C28 1 0.67856400 0.29356900 0.32249200 1 C C29 1 0.64392700 0.32143600 0.61500500 1 C C30 1 0.70643100 0.02892200 0.38499500 1 C C31 1 0.02892200 0.64392700 0.32249200 1 C C32 1 0.32143600 0.70643100 0.67750800 1 N N33 1 0.25000000 0.75000000 0.50000000 1 N N34 1 0.75000000 0.25000000 0.50000000 1 F F35 1 0.82900500 0.82900500 0.00000000 1 F F36 1 0.17099500 0.17099500 0.00000000 1 F F37 1 0.20337700 0.87030100 0.07367800 1 F F38 1 0.79662300 0.12969900 0.92632200 1 F F39 1 0.12969900 0.20337700 0.33307600 1 F F40 1 0.87030100 0.79662300 0.66692400 1 " 698440,mp-698440,False,0.9083320404722235,0.041554710092593754,1999,"# generated using pymatgen data_SiBHC3NCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.23660900 _cell_length_b 8.45942200 _cell_length_c 8.92807008 _cell_angle_alpha 82.32824072 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiBHC3NCl2 _chemical_formula_sum 'Si4 B4 H4 C12 N4 Cl8' _cell_volume 766.21310647 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.94721700 0.34786300 0.75434000 1 Si Si1 1 0.44721700 0.15213700 0.24566000 1 Si Si2 1 0.05278300 0.65213700 0.24566000 1 Si Si3 1 0.55278300 0.84786300 0.75434000 1 B B4 1 0.92965600 0.41409200 0.05746400 1 B B5 1 0.42965600 0.08590800 0.94253600 1 B B6 1 0.07034400 0.58590800 0.94253600 1 B B7 1 0.57034400 0.91409200 0.05746400 1 H H8 1 0.10571400 0.32803200 0.95008500 1 H H9 1 0.60571400 0.17196800 0.04991500 1 H H10 1 0.89428600 0.67196800 0.04991500 1 H H11 1 0.39428600 0.82803200 0.95008500 1 C C12 1 0.00271200 0.44118200 0.55743800 1 C C13 1 0.50271200 0.05881800 0.44256200 1 C C14 1 0.99728800 0.55881800 0.44256200 1 C C15 1 0.49728800 0.94118200 0.55743800 1 C C16 1 0.05393100 0.28429500 0.58924500 1 C C17 1 0.55393100 0.21570500 0.41075500 1 C C18 1 0.94606900 0.71570500 0.41075500 1 C C19 1 0.44606900 0.78429500 0.58924500 1 C C20 1 0.03643800 0.16786900 0.69634200 1 C C21 1 0.53643800 0.33213100 0.30365800 1 C C22 1 0.96356200 0.83213100 0.30365800 1 C C23 1 0.46356200 0.66786900 0.69634200 1 N N24 1 0.03103300 0.40792000 0.92060000 1 N N25 1 0.53103300 0.09208000 0.07940000 1 N N26 1 0.96896700 0.59208000 0.07940000 1 N N27 1 0.46896700 0.90792000 0.92060000 1 Cl Cl28 1 0.95458700 0.26212100 0.21527000 1 Cl Cl29 1 0.45458700 0.23787900 0.78473000 1 Cl Cl30 1 0.04541300 0.73787900 0.78473000 1 Cl Cl31 1 0.54541300 0.76212100 0.21527000 1 Cl Cl32 1 0.76055200 0.41451800 0.97575200 1 Cl Cl33 1 0.26055200 0.08548200 0.02424800 1 Cl Cl34 1 0.23944800 0.58548200 0.02424800 1 Cl Cl35 1 0.73944800 0.91451800 0.97575200 1 " 24091,mp-24091,False,0.008218153000004946,-1.80368122725,1999,"# generated using pymatgen data_GaH4NF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52432500 _cell_length_b 7.52432500 _cell_length_c 7.52432500 _cell_angle_alpha 138.19657076 _cell_angle_beta 138.19657076 _cell_angle_gamma 60.60207441 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaH4NF4 _chemical_formula_sum 'Ga2 H8 N2 F8' _cell_volume 187.25552969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.50000000 0.00000000 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.81314500 0.09375900 0.50000000 1 H H3 1 0.18685500 0.90624100 0.50000000 1 H H4 1 0.40624100 0.68685500 0.50000000 1 H H5 1 0.68685500 0.18685500 0.28061300 1 H H6 1 0.90624100 0.40624100 0.71938700 1 H H7 1 0.09375900 0.59375900 0.28061300 1 H H8 1 0.31314500 0.81314500 0.71938700 1 H H9 1 0.59375900 0.31314500 0.50000000 1 N N10 1 0.75000000 0.25000000 0.50000000 1 N N11 1 0.25000000 0.75000000 0.50000000 1 F F12 1 0.19039000 0.69039000 0.88078100 1 F F13 1 0.85641400 0.85641400 0.00000000 1 F F14 1 0.35641400 0.35641400 0.00000000 1 F F15 1 0.14358600 0.14358600 0.00000000 1 F F16 1 0.30961000 0.19039000 0.50000000 1 F F17 1 0.69039000 0.80961000 0.50000000 1 F F18 1 0.80961000 0.30961000 0.11921900 1 F F19 1 0.64358600 0.64358600 0.00000000 1 " 698424,mp-698424,False,0.5421759574645746,0.11411519109375057,1999,"# generated using pymatgen data_SbH3CS2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97044800 _cell_length_b 7.92684821 _cell_length_c 12.19507807 _cell_angle_alpha 94.59187261 _cell_angle_beta 97.52035318 _cell_angle_gamma 107.87197957 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbH3CS2N _chemical_formula_sum 'Sb4 H12 C4 S8 N4' _cell_volume 630.60915971 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.51801700 0.69782100 0.37459300 1 Sb Sb1 1 0.48198300 0.30217900 0.62540700 1 Sb Sb2 1 0.12376800 0.70773500 0.15530900 1 Sb Sb3 1 0.87623200 0.29226500 0.84469100 1 H H4 1 0.10975800 0.70512300 0.58185600 1 H H5 1 0.89024200 0.29487700 0.41814400 1 H H6 1 0.72931900 0.68222000 0.63507300 1 H H7 1 0.27068100 0.31778000 0.36492700 1 H H8 1 0.07873000 0.71654300 0.72265800 1 H H9 1 0.92127000 0.28345700 0.27734200 1 H H10 1 0.88673100 0.67046900 0.90127300 1 H H11 1 0.11326900 0.32953100 0.09872700 1 H H12 1 0.54626300 0.70631200 0.82476900 1 H H13 1 0.45373700 0.29368800 0.17523100 1 H H14 1 0.53195200 0.71441800 0.96825400 1 H H15 1 0.46804800 0.28558200 0.03174600 1 C C16 1 0.14679700 0.95520400 0.65895500 1 C C17 1 0.85320300 0.04479600 0.34104500 1 C C18 1 0.68202500 0.95141200 0.91795400 1 C C19 1 0.31797500 0.04858800 0.08204600 1 S S20 1 0.47514900 0.35849500 0.36871000 1 S S21 1 0.52485100 0.64150500 0.63129000 1 S S22 1 0.15902900 0.67595500 0.36789500 1 S S23 1 0.84097100 0.32404500 0.63210500 1 S S24 1 0.46583000 0.68070400 0.16226500 1 S S25 1 0.53417000 0.31929600 0.83773500 1 S S26 1 0.93324600 0.35977700 0.10307500 1 S S27 1 0.06675400 0.64022300 0.89692500 1 N N28 1 0.10764400 0.78546500 0.65339500 1 N N29 1 0.89235600 0.21453500 0.34660500 1 N N30 1 0.58384800 0.78376300 0.90297800 1 N N31 1 0.41615200 0.21623700 0.09702200 1 " 16801,mp-16801,False,0.0,-2.966066879375,1999,"# generated using pymatgen data_GdSO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50372100 _cell_length_b 7.09072300 _cell_length_c 8.52957600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdSO4F _chemical_formula_sum 'Gd4 S4 O16 F4' _cell_volume 393.35064399 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.65092300 0.75000000 0.05474400 1 Gd Gd1 1 0.15092300 0.25000000 0.44525600 1 Gd Gd2 1 0.34907700 0.25000000 0.94525600 1 Gd Gd3 1 0.84907700 0.75000000 0.55474400 1 S S4 1 0.18639100 0.75000000 0.90833800 1 S S5 1 0.68639100 0.25000000 0.59166200 1 S S6 1 0.31360900 0.75000000 0.40833800 1 S S7 1 0.81360900 0.25000000 0.09166200 1 O O8 1 0.01317700 0.75000000 0.01838000 1 O O9 1 0.51317700 0.25000000 0.48162000 1 O O10 1 0.98682300 0.25000000 0.98162000 1 O O11 1 0.48682300 0.75000000 0.51838000 1 O O12 1 0.67483400 0.08362100 0.05981900 1 O O13 1 0.17483400 0.91637900 0.44018100 1 O O14 1 0.32516600 0.58362100 0.94018100 1 O O15 1 0.82516600 0.41637900 0.55981900 1 O O16 1 0.12042400 0.75000000 0.74447300 1 O O17 1 0.17483400 0.58362100 0.44018100 1 O O18 1 0.87957600 0.25000000 0.25552700 1 O O19 1 0.37957600 0.75000000 0.24447300 1 O O20 1 0.82516600 0.08362100 0.55981900 1 O O21 1 0.67483400 0.41637900 0.05981900 1 O O22 1 0.62042400 0.25000000 0.75552700 1 O O23 1 0.32516600 0.91637900 0.94018100 1 F F24 1 0.70131900 0.75000000 0.79411500 1 F F25 1 0.29868100 0.25000000 0.20588500 1 F F26 1 0.79868100 0.75000000 0.29411500 1 F F27 1 0.20131900 0.25000000 0.70588500 1 " 556914,mp-556914,False,0.012354706730766551,-2.3217329066025636,1999,"# generated using pymatgen data_P2W5O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70999800 _cell_length_b 5.39530300 _cell_length_c 21.56974534 _cell_angle_alpha 75.85393600 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2W5O19 _chemical_formula_sum 'P4 W10 O38' _cell_volume 757.19863881 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.03015700 0.68467600 0.80351700 1 P P1 1 0.46984300 0.68467600 0.30351700 1 P P2 1 0.53015700 0.31532400 0.69648300 1 P P3 1 0.96984300 0.31532400 0.19648300 1 W W4 1 0.33013600 0.42891000 0.07403800 1 W W5 1 0.83013600 0.57109000 0.42596200 1 W W6 1 0.16986400 0.42891000 0.57403800 1 W W7 1 0.66986400 0.57109000 0.92596200 1 W W8 1 0.16486300 0.14464100 0.35245100 1 W W9 1 0.00000000 0.00000000 0.00000000 1 W W10 1 0.83513700 0.85535900 0.64754900 1 W W11 1 0.66486300 0.85535900 0.14754900 1 W W12 1 0.50000000 0.00000000 0.50000000 1 W W13 1 0.33513700 0.14464100 0.85245100 1 O O14 1 0.98800200 0.61420300 0.62000900 1 O O15 1 0.01199800 0.38579700 0.37999100 1 O O16 1 0.67999700 0.26975100 0.45730500 1 O O17 1 0.17999700 0.73024900 0.04269500 1 O O18 1 0.64996300 0.76360500 0.46407200 1 O O19 1 0.33034700 0.88762500 0.31921900 1 O O20 1 0.65850500 0.65243600 0.34477700 1 O O21 1 0.48359900 0.11752800 0.11355800 1 O O22 1 0.34149500 0.34756400 0.65522300 1 O O23 1 0.82000300 0.26975100 0.95730500 1 O O24 1 0.51199800 0.61420300 0.12000900 1 O O25 1 0.84149500 0.65243600 0.84477700 1 O O26 1 0.51640100 0.88247200 0.88644200 1 O O27 1 0.66965300 0.11237500 0.68078100 1 O O28 1 0.15850500 0.34756400 0.15522300 1 O O29 1 0.97049300 0.77828500 0.73261400 1 O O30 1 0.67593600 0.92571100 0.57474000 1 O O31 1 0.47049300 0.22171500 0.76738600 1 O O32 1 0.63861800 0.57352200 0.68853600 1 O O33 1 0.17593600 0.07428900 0.92526000 1 O O34 1 0.32000300 0.73024900 0.54269500 1 O O35 1 0.32406400 0.07428900 0.42526000 1 O O36 1 0.82406400 0.92571100 0.07474000 1 O O37 1 0.86138200 0.57352200 0.18853600 1 O O38 1 0.48800200 0.38579700 0.87999100 1 O O39 1 0.02950700 0.22171500 0.26738600 1 O O40 1 0.13861800 0.42647800 0.81146400 1 O O41 1 0.85003700 0.76360500 0.96407200 1 O O42 1 0.52950700 0.77828500 0.23261400 1 O O43 1 0.98359900 0.88247200 0.38644200 1 O O44 1 0.16965300 0.88762500 0.81921900 1 O O45 1 0.14996300 0.23639500 0.03592800 1 O O46 1 0.36138200 0.42647800 0.31146400 1 O O47 1 0.01640100 0.11752800 0.61355800 1 O O48 1 0.83034700 0.11237500 0.18078100 1 O O49 1 0.35003700 0.23639500 0.53592800 1 O O50 1 0.00000000 0.50000000 0.50000000 1 O O51 1 0.50000000 0.50000000 0.00000000 1 " 3297,mp-3297,False,0.0,-1.9919194125362325,1999,"# generated using pymatgen data_Li10Zn4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.83333000 _cell_length_b 9.83333000 _cell_length_c 4.70913500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li10Zn4O9 _chemical_formula_sum 'Li20 Zn8 O18' _cell_volume 455.34688393 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.64383200 0.18757100 0.28963900 1 Li Li1 1 0.35616800 0.81242900 0.28963900 1 Li Li2 1 0.31242900 0.14383200 0.78963900 1 Li Li3 1 0.68757100 0.85616800 0.78963900 1 Li Li4 1 0.18757100 0.64383200 0.71036100 1 Li Li5 1 0.14383200 0.31242900 0.21036100 1 Li Li6 1 0.85616800 0.68757100 0.21036100 1 Li Li7 1 0.81242900 0.35616800 0.71036100 1 Li Li8 1 0.18757100 0.35616800 0.71036100 1 Li Li9 1 0.81242900 0.64383200 0.71036100 1 Li Li10 1 0.31242900 0.85616800 0.78963900 1 Li Li11 1 0.35616800 0.18757100 0.28963900 1 Li Li12 1 0.64383200 0.81242900 0.28963900 1 Li Li13 1 0.68757100 0.14383200 0.78963900 1 Li Li14 1 0.00000000 0.50000000 0.16905300 1 Li Li15 1 0.00000000 0.50000000 0.66905300 1 Li Li16 1 0.50000000 0.00000000 0.33094700 1 Li Li17 1 0.50000000 0.00000000 0.83094700 1 Li Li18 1 0.14383200 0.68757100 0.21036100 1 Li Li19 1 0.85616800 0.31242900 0.21036100 1 Zn Zn20 1 0.66194100 0.50000000 0.23145500 1 Zn Zn21 1 0.33805900 0.50000000 0.23145500 1 Zn Zn22 1 0.00000000 0.16194100 0.73145500 1 Zn Zn23 1 0.00000000 0.83805900 0.73145500 1 Zn Zn24 1 0.50000000 0.66194100 0.76854500 1 Zn Zn25 1 0.16194100 0.00000000 0.26854500 1 Zn Zn26 1 0.83805900 0.00000000 0.26854500 1 Zn Zn27 1 0.50000000 0.33805900 0.76854500 1 O O28 1 0.17342000 0.17342000 0.50000000 1 O O29 1 0.32658000 0.67342000 0.00000000 1 O O30 1 0.82658000 0.17342000 0.50000000 1 O O31 1 0.67342000 0.67342000 0.00000000 1 O O32 1 0.32658000 0.32658000 0.00000000 1 O O33 1 0.17342000 0.82658000 0.50000000 1 O O34 1 0.50000000 0.50000000 0.50000000 1 O O35 1 0.00000000 0.00000000 0.00000000 1 O O36 1 0.65740900 0.00000000 0.07051800 1 O O37 1 0.34259100 0.00000000 0.07051800 1 O O38 1 0.50000000 0.15740900 0.57051800 1 O O39 1 0.50000000 0.84259100 0.57051800 1 O O40 1 0.00000000 0.65740900 0.92948200 1 O O41 1 0.15740900 0.50000000 0.42948200 1 O O42 1 0.84259100 0.50000000 0.42948200 1 O O43 1 0.00000000 0.34259100 0.92948200 1 O O44 1 0.67342000 0.32658000 0.00000000 1 O O45 1 0.82658000 0.82658000 0.50000000 1 " 697701,mp-697701,False,0.06269539618420783,-1.657696740789474,1999,"# generated using pymatgen data_LaP3H8O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31400800 _cell_length_b 8.09975208 _cell_length_c 9.06195168 _cell_angle_alpha 110.71216222 _cell_angle_beta 98.21008353 _cell_angle_gamma 104.62168702 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaP3H8O7 _chemical_formula_sum 'La2 P6 H16 O14' _cell_volume 469.63958442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.84001200 0.68261800 0.63204300 1 La La1 1 0.15998800 0.31738200 0.36795700 1 P P2 1 0.65220500 0.31848500 0.23161700 1 P P3 1 0.34779500 0.68151500 0.76838300 1 P P4 1 0.03305300 0.19290600 0.91224400 1 P P5 1 0.96694700 0.80709400 0.08775600 1 P P6 1 0.53182100 0.27195000 0.68711400 1 P P7 1 0.46817900 0.72805000 0.31288600 1 H H8 1 0.65597200 0.37564300 0.10061900 1 H H9 1 0.34402800 0.62435700 0.89938100 1 H H10 1 0.63321400 0.12655800 0.16041600 1 H H11 1 0.36678600 0.87344200 0.83958400 1 H H12 1 0.22605700 0.18394200 0.91777500 1 H H13 1 0.77394300 0.81605800 0.08222500 1 H H14 1 0.03799800 0.34720700 0.87047000 1 H H15 1 0.96200200 0.65279300 0.12953000 1 H H16 1 0.54491700 0.09944300 0.68505800 1 H H17 1 0.45508300 0.90055700 0.31494200 1 H H18 1 0.54690500 0.37653300 0.85478200 1 H H19 1 0.45309500 0.62346700 0.14521800 1 H H20 1 0.14835900 0.99607700 0.55889300 1 H H21 1 0.85164100 0.00392300 0.44110700 1 H H22 1 0.18732500 0.80020700 0.48024500 1 H H23 1 0.81267500 0.19979300 0.51975500 1 O O24 1 0.84844000 0.42711300 0.35956600 1 O O25 1 0.15156000 0.57288700 0.64043400 1 O O26 1 0.47284800 0.33903100 0.29288900 1 O O27 1 0.52715200 0.66096900 0.70711100 1 O O28 1 0.88666300 0.01921900 0.77397000 1 O O29 1 0.11333700 0.98078100 0.22603000 1 O O30 1 0.00501700 0.23998300 0.08358700 1 O O31 1 0.99498300 0.76001700 0.91641300 1 O O32 1 0.71144500 0.36296400 0.64163900 1 O O33 1 0.28855500 0.63703600 0.35836100 1 O O34 1 0.32940700 0.23753200 0.58631300 1 O O35 1 0.67059300 0.76246800 0.41368700 1 O O36 1 0.11110500 0.86659900 0.54757800 1 O O37 1 0.88889500 0.13340100 0.45242200 1 " 697624,mp-697624,False,0.12437419651914272,-0.538054582894738,1999,"# generated using pymatgen data_Zr6Al2NiH10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08079993 _cell_length_b 8.08079993 _cell_length_c 7.22311300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999941 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Al2NiH10 _chemical_formula_sum 'Zr12 Al4 Ni2 H20' _cell_volume 408.47337325 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.57816000 0.62479000 0.75000000 1 Zr Zr1 1 0.37521000 0.95337000 0.75000000 1 Zr Zr2 1 0.04663000 0.42184000 0.75000000 1 Zr Zr3 1 0.62479000 0.57816000 0.25000000 1 Zr Zr4 1 0.95337000 0.37521000 0.25000000 1 Zr Zr5 1 0.42184000 0.04663000 0.25000000 1 Zr Zr6 1 0.26243100 0.26243100 0.00000000 1 Zr Zr7 1 0.73756900 0.00000000 0.00000000 1 Zr Zr8 1 0.00000000 0.73756900 0.00000000 1 Zr Zr9 1 0.26243100 0.26243100 0.50000000 1 Zr Zr10 1 0.73756900 0.00000000 0.50000000 1 Zr Zr11 1 0.00000000 0.73756900 0.50000000 1 Al Al12 1 0.66666700 0.33333300 0.94872600 1 Al Al13 1 0.66666700 0.33333300 0.55127400 1 Al Al14 1 0.33333300 0.66666700 0.44872600 1 Al Al15 1 0.33333300 0.66666700 0.05127400 1 Ni Ni16 1 0.00000000 0.00000000 0.75000000 1 Ni Ni17 1 0.00000000 0.00000000 0.25000000 1 H H18 1 0.87849900 0.11772300 0.75000000 1 H H19 1 0.88227700 0.76077600 0.75000000 1 H H20 1 0.23922400 0.12150100 0.75000000 1 H H21 1 0.11772300 0.87849900 0.25000000 1 H H22 1 0.76077600 0.88227700 0.25000000 1 H H23 1 0.12150100 0.23922400 0.25000000 1 H H24 1 0.59506800 0.88572800 0.75000000 1 H H25 1 0.11427200 0.70934100 0.75000000 1 H H26 1 0.29065900 0.40493200 0.75000000 1 H H27 1 0.88572800 0.59506800 0.25000000 1 H H28 1 0.70934100 0.11427200 0.25000000 1 H H29 1 0.40493200 0.29065900 0.25000000 1 H H30 1 0.72039200 0.72039200 0.00000000 1 H H31 1 0.27960800 0.00000000 0.00000000 1 H H32 1 0.00000000 0.27960800 0.00000000 1 H H33 1 0.72039200 0.72039200 0.50000000 1 H H34 1 0.27960800 0.00000000 0.50000000 1 H H35 1 0.00000000 0.27960800 0.50000000 1 H H36 1 0.00000000 0.00000000 0.00000000 1 H H37 1 0.00000000 0.00000000 0.50000000 1 " 697221,mp-697221,False,0.0029189111403500334,-1.83669432775,1999,"# generated using pymatgen data_K2FeH4(SO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57199800 _cell_length_b 7.46552309 _cell_length_c 10.79970610 _cell_angle_alpha 72.90134198 _cell_angle_beta 73.86646694 _cell_angle_gamma 69.75505440 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2FeH4(SO5)2 _chemical_formula_sum 'K4 Fe2 H8 S4 O20' _cell_volume 465.90660761 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.29192300 0.24856600 0.89958900 1 K K1 1 0.23998700 0.76098300 0.57782000 1 K K2 1 0.70807700 0.75143400 0.10041100 1 K K3 1 0.76001300 0.23901700 0.42218000 1 Fe Fe4 1 0.75309800 0.52161300 0.75115600 1 Fe Fe5 1 0.24690200 0.47838700 0.24884400 1 H H6 1 0.77370100 0.15237900 0.85932800 1 H H7 1 0.86723400 0.17777500 0.70396600 1 H H8 1 0.86348900 0.81948800 0.79590400 1 H H9 1 0.66521400 0.91577600 0.71408900 1 H H10 1 0.22629900 0.84762100 0.14067200 1 H H11 1 0.13276600 0.82222500 0.29603400 1 H H12 1 0.13651100 0.18051200 0.20409600 1 H H13 1 0.33478600 0.08422400 0.28591100 1 S S14 1 0.24956200 0.72142700 0.92734600 1 S S15 1 0.23088900 0.26981800 0.58415400 1 S S16 1 0.75043800 0.27857300 0.07265400 1 S S17 1 0.76911100 0.73018200 0.41584600 1 O O18 1 0.19292800 0.56929500 0.04740700 1 O O19 1 0.04285000 0.84408400 0.87889500 1 O O20 1 0.35603900 0.84225400 0.96049300 1 O O21 1 0.40268000 0.61760700 0.82084700 1 O O22 1 0.10464400 0.40696600 0.67699200 1 O O23 1 0.08237200 0.16466100 0.57392200 1 O O24 1 0.42748900 0.13187600 0.63569400 1 O O25 1 0.30576600 0.39109500 0.45211400 1 O O26 1 0.73706000 0.22641500 0.77237200 1 O O27 1 0.79209800 0.80126500 0.73228300 1 O O28 1 0.80707200 0.43070500 0.95259300 1 O O29 1 0.95715000 0.15591600 0.12110500 1 O O30 1 0.64396100 0.15774600 0.03950700 1 O O31 1 0.59732000 0.38239300 0.17915300 1 O O32 1 0.89535600 0.59303400 0.32300800 1 O O33 1 0.91762800 0.83533900 0.42607800 1 O O34 1 0.57251100 0.86812400 0.36430600 1 O O35 1 0.69423400 0.60890500 0.54788600 1 O O36 1 0.26294000 0.77358500 0.22762800 1 O O37 1 0.20790200 0.19873500 0.26771700 1 " 697170,mp-697170,False,0.0,-0.9072325088636362,1999,"# generated using pymatgen data_MgH6(BrN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01208900 _cell_length_b 8.04678600 _cell_length_c 12.00607500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgH6(BrN)2 _chemical_formula_sum 'Mg4 H24 Br8 N8' _cell_volume 580.82981946 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50103900 0.75000000 0.49994500 1 Mg Mg1 1 0.00103900 0.75000000 0.00005500 1 Mg Mg2 1 0.49896100 0.25000000 0.50005500 1 Mg Mg3 1 0.99896100 0.25000000 0.99994500 1 H H4 1 0.29183600 0.75000000 0.70440700 1 H H5 1 0.79183600 0.75000000 0.79559300 1 H H6 1 0.70816400 0.25000000 0.29559300 1 H H7 1 0.20816400 0.25000000 0.20440700 1 H H8 1 0.13584500 0.85111500 0.61503200 1 H H9 1 0.63584500 0.64888500 0.88496800 1 H H10 1 0.86415500 0.35111500 0.38496800 1 H H11 1 0.36415500 0.14888500 0.11503200 1 H H12 1 0.86415500 0.14888500 0.38496800 1 H H13 1 0.36415500 0.35111500 0.11503200 1 H H14 1 0.13584500 0.64888500 0.61503200 1 H H15 1 0.63584500 0.85111500 0.88496800 1 H H16 1 0.91369200 0.75000000 0.39839200 1 H H17 1 0.41369200 0.75000000 0.10160800 1 H H18 1 0.08630800 0.25000000 0.60160800 1 H H19 1 0.58630800 0.25000000 0.89839200 1 H H20 1 0.73918600 0.85062200 0.31840100 1 H H21 1 0.23918600 0.64937800 0.18159900 1 H H22 1 0.26081400 0.35062200 0.68159900 1 H H23 1 0.76081400 0.14937800 0.81840100 1 H H24 1 0.26081400 0.14937800 0.68159900 1 H H25 1 0.76081400 0.35062200 0.81840100 1 H H26 1 0.73918600 0.64937800 0.31840100 1 H H27 1 0.23918600 0.85062200 0.18159900 1 Br Br28 1 0.22174400 0.99916800 0.88682600 1 Br Br29 1 0.72174400 0.50083200 0.61317400 1 Br Br30 1 0.77825600 0.49916800 0.11317400 1 Br Br31 1 0.27825600 0.00083200 0.38682600 1 Br Br32 1 0.77825600 0.00083200 0.11317400 1 Br Br33 1 0.27825600 0.49916800 0.38682600 1 Br Br34 1 0.22174400 0.50083200 0.88682600 1 Br Br35 1 0.72174400 0.99916800 0.61317400 1 N N36 1 0.23922100 0.75000000 0.62298400 1 N N37 1 0.73922100 0.75000000 0.87701600 1 N N38 1 0.76077900 0.25000000 0.37701600 1 N N39 1 0.26077900 0.25000000 0.12298400 1 N N40 1 0.75190100 0.75000000 0.37088000 1 N N41 1 0.25190100 0.75000000 0.12912000 1 N N42 1 0.24809900 0.25000000 0.62912000 1 N N43 1 0.74809900 0.25000000 0.87088000 1 " 21718,mp-21718,False,0.0,-0.689504445648148,1999,"# generated using pymatgen data_Sr2In4Pt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.93718107 _cell_length_b 14.93718107 _cell_length_c 4.54894900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999588 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2In4Pt3 _chemical_formula_sum 'Sr8 In16 Pt12' _cell_volume 878.98003105 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.18634900 0.00000000 0.50000000 1 Sr Sr1 1 0.81365100 0.81365100 0.50000000 1 Sr Sr2 1 0.00000000 0.18634900 0.50000000 1 Sr Sr3 1 0.66666700 0.33333300 0.00000000 1 Sr Sr4 1 0.33333300 0.66666700 0.00000000 1 Sr Sr5 1 0.55114400 0.00000000 0.00000000 1 Sr Sr6 1 0.44885600 0.44885600 0.00000000 1 Sr Sr7 1 0.00000000 0.55114400 0.00000000 1 In In8 1 0.47989200 0.12555700 0.50000000 1 In In9 1 0.87444300 0.35433500 0.50000000 1 In In10 1 0.64566500 0.52010800 0.50000000 1 In In11 1 0.52010800 0.64566500 0.50000000 1 In In12 1 0.35433500 0.87444300 0.50000000 1 In In13 1 0.12555700 0.47989200 0.50000000 1 In In14 1 0.37802200 0.19525900 0.00000000 1 In In15 1 0.80474100 0.18276400 0.00000000 1 In In16 1 0.81723600 0.62197800 0.00000000 1 In In17 1 0.62197800 0.81723600 0.00000000 1 In In18 1 0.00000000 0.00000000 0.00000000 1 In In19 1 0.18276400 0.80474100 0.00000000 1 In In20 1 0.72202100 0.00000000 0.50000000 1 In In21 1 0.27797900 0.27797900 0.50000000 1 In In22 1 0.00000000 0.72202100 0.50000000 1 In In23 1 0.19525900 0.37802200 0.00000000 1 Pt Pt24 1 0.00000000 0.35098500 0.00000000 1 Pt Pt25 1 0.35098500 0.00000000 0.00000000 1 Pt Pt26 1 0.48325400 0.31392600 0.50000000 1 Pt Pt27 1 0.68607400 0.16932800 0.50000000 1 Pt Pt28 1 0.83067200 0.51674600 0.50000000 1 Pt Pt29 1 0.51674600 0.83067200 0.50000000 1 Pt Pt30 1 0.16932800 0.68607400 0.50000000 1 Pt Pt31 1 0.31392600 0.48325400 0.50000000 1 Pt Pt32 1 0.00000000 0.81977300 0.00000000 1 Pt Pt33 1 0.18022700 0.18022700 0.00000000 1 Pt Pt34 1 0.81977300 0.00000000 0.00000000 1 Pt Pt35 1 0.64901500 0.64901500 0.00000000 1 " 556307,mp-556307,False,0.0012065852777780606,-2.902602755900384,1999,"# generated using pymatgen data_Na2Si2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.18879400 _cell_length_b 4.89442900 _cell_length_c 9.75100088 _cell_angle_alpha 60.44448754 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si2O5 _chemical_formula_sum 'Na8 Si8 O20' _cell_volume 506.02317595 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.99716600 0.61239100 0.63026100 1 Na Na1 1 0.03781300 0.88571200 0.88053300 1 Na Na2 1 0.50283400 0.61239100 0.13026100 1 Na Na3 1 0.49716600 0.38760900 0.86973900 1 Na Na4 1 0.46218700 0.88571200 0.38053300 1 Na Na5 1 0.53781300 0.11428800 0.61946700 1 Na Na6 1 0.00283400 0.38760900 0.36973900 1 Na Na7 1 0.96218700 0.11428800 0.11946700 1 Si Si8 1 0.17885500 0.98040700 0.32392400 1 Si Si9 1 0.69731900 0.64325700 0.55045600 1 Si Si10 1 0.80268100 0.64325700 0.05045600 1 Si Si11 1 0.30268100 0.35674300 0.44954400 1 Si Si12 1 0.82114500 0.01959300 0.67607600 1 Si Si13 1 0.67885500 0.01959300 0.17607600 1 Si Si14 1 0.32114500 0.98040700 0.82392400 1 Si Si15 1 0.19731900 0.35674300 0.94954400 1 O O16 1 0.70335400 0.72947200 0.13825100 1 O O17 1 0.55345600 0.12557700 0.13530500 1 O O18 1 0.05345600 0.87442300 0.36469500 1 O O19 1 0.44654400 0.87442300 0.86469500 1 O O20 1 0.22819100 0.70828700 0.92551400 1 O O21 1 0.07545100 0.36077300 0.88682200 1 O O22 1 0.29074200 0.10668500 0.63845600 1 O O23 1 0.27180900 0.70828700 0.42551400 1 O O24 1 0.70925800 0.89331500 0.36154400 1 O O25 1 0.92454900 0.63922700 0.11317800 1 O O26 1 0.77180900 0.29171300 0.07448600 1 O O27 1 0.57545100 0.63922700 0.61317800 1 O O28 1 0.42454900 0.36077300 0.38682200 1 O O29 1 0.79074200 0.89331500 0.86154400 1 O O30 1 0.20335400 0.27052800 0.36174900 1 O O31 1 0.20925800 0.10668500 0.13845600 1 O O32 1 0.72819100 0.29171300 0.57448600 1 O O33 1 0.29664600 0.27052800 0.86174900 1 O O34 1 0.94654400 0.12557700 0.63530500 1 O O35 1 0.79664600 0.72947200 0.63825100 1 " 29590,mp-29590,False,0.0,-2.6369282390625006,1999,"# generated using pymatgen data_Sn2OF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78034926 _cell_length_b 5.78034926 _cell_length_c 8.48248454 _cell_angle_alpha 68.67476920 _cell_angle_beta 68.67476920 _cell_angle_gamma 71.87757423 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn2OF5 _chemical_formula_sum 'Sn4 O2 F10' _cell_volume 240.66081633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.50000000 0.50000000 0.00000000 1 Sn Sn1 1 0.50000000 0.50000000 0.50000000 1 Sn Sn2 1 0.97414300 0.97414300 0.32302400 1 Sn Sn3 1 0.02585700 0.02585700 0.67697600 1 O O4 1 0.19400300 0.80599700 0.50000000 1 O O5 1 0.80599700 0.19400300 0.50000000 1 F F6 1 0.20380800 0.20380800 0.14720100 1 F F7 1 0.79619200 0.79619200 0.85279900 1 F F8 1 0.27655500 0.27655500 0.50167300 1 F F9 1 0.72344500 0.72344500 0.49832700 1 F F10 1 0.39765900 0.39765900 0.76046300 1 F F11 1 0.60234100 0.60234100 0.23953700 1 F F12 1 0.87308400 0.29107500 0.80301600 1 F F13 1 0.70892500 0.12691600 0.19698400 1 F F14 1 0.12691600 0.70892500 0.19698400 1 F F15 1 0.29107500 0.87308400 0.80301600 1 " 29591,mp-29591,False,0.0019159640625092678,-1.7093943937500002,1999,"# generated using pymatgen data_Sb3ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52647400 _cell_length_b 5.73414200 _cell_length_c 9.67616028 _cell_angle_alpha 84.91233825 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb3ClO4 _chemical_formula_sum 'Sb6 Cl2 O8' _cell_volume 305.42544058 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.69546300 0.30165900 0.79288800 1 Sb Sb1 1 0.82682200 0.75000000 0.50000000 1 Sb Sb2 1 0.17317800 0.25000000 0.50000000 1 Sb Sb3 1 0.69546300 0.19834100 0.20711200 1 Sb Sb4 1 0.30453700 0.69834100 0.20711200 1 Sb Sb5 1 0.30453700 0.80165900 0.79288800 1 Cl Cl6 1 0.71009100 0.75000000 0.00000000 1 Cl Cl7 1 0.28990900 0.25000000 0.00000000 1 O O8 1 0.08437500 0.89876700 0.61997300 1 O O9 1 0.08437500 0.60123300 0.38002700 1 O O10 1 0.91562500 0.10123300 0.38002700 1 O O11 1 0.91562500 0.39876700 0.61997300 1 O O12 1 0.47436700 0.54777800 0.70193500 1 O O13 1 0.52563300 0.45222200 0.29806500 1 O O14 1 0.47436700 0.95222200 0.29806500 1 O O15 1 0.52563300 0.04777800 0.70193500 1 " 29716,mp-29716,False,0.0,-1.1305741997727274,1999,"# generated using pymatgen data_TaTeBr9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.50873400 _cell_length_b 7.31639600 _cell_length_c 10.47679150 _cell_angle_alpha 76.31484244 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTeBr9 _chemical_formula_sum 'Ta2 Te2 Br18' _cell_volume 931.60333521 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.25000000 0.64575400 0.85408800 1 Ta Ta1 1 0.75000000 0.35424600 0.14591200 1 Te Te2 1 0.25000000 0.75795900 0.46865600 1 Te Te3 1 0.75000000 0.24204100 0.53134400 1 Br Br4 1 0.60892100 0.44685700 0.30818100 1 Br Br5 1 0.10892100 0.55314300 0.69181900 1 Br Br6 1 0.39107900 0.55314300 0.69181900 1 Br Br7 1 0.89107900 0.44685700 0.30818100 1 Br Br8 1 0.75000000 0.67995000 0.01488400 1 Br Br9 1 0.25000000 0.32005000 0.98511600 1 Br Br10 1 0.75000000 0.50980000 0.64948900 1 Br Br11 1 0.25000000 0.49020000 0.35051100 1 Br Br12 1 0.75000000 0.02509700 0.31789800 1 Br Br13 1 0.25000000 0.97490300 0.68210200 1 Br Br14 1 0.89595700 0.24525300 0.02627100 1 Br Br15 1 0.39595700 0.75474700 0.97372900 1 Br Br16 1 0.10404300 0.75474700 0.97372900 1 Br Br17 1 0.60404300 0.24525300 0.02627100 1 Br Br18 1 0.90238900 0.05361400 0.66241400 1 Br Br19 1 0.40238900 0.94638600 0.33758600 1 Br Br20 1 0.09761100 0.94638600 0.33758600 1 Br Br21 1 0.59761100 0.05361400 0.66241400 1 " 29718,mp-29718,False,0.0,-0.8187410237878787,1999,"# generated using pymatgen data_AgW3Br7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.08264900 _cell_length_b 9.98730300 _cell_length_c 10.24130842 _cell_angle_alpha 59.65964886 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgW3Br7 _chemical_formula_sum 'Ag4 W12 Br28' _cell_volume 1419.68563678 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.28746700 0.08148800 0.83245900 1 Ag Ag1 1 0.78746700 0.91851200 0.66754100 1 Ag Ag2 1 0.71253300 0.91851200 0.16754100 1 Ag Ag3 1 0.21253300 0.08148800 0.33245900 1 W W4 1 0.05963600 0.35418500 0.67047600 1 W W5 1 0.53793600 0.59325900 0.10854000 1 W W6 1 0.96206400 0.59325900 0.60854000 1 W W7 1 0.46206400 0.40674100 0.89146000 1 W W8 1 0.03793600 0.40674100 0.39146000 1 W W9 1 0.55963600 0.64581500 0.82952400 1 W W10 1 0.94036400 0.64581500 0.32952400 1 W W11 1 0.44036400 0.35418500 0.17047600 1 W W12 1 0.09280400 0.63203700 0.43494900 1 W W13 1 0.59280400 0.36796300 0.06505100 1 W W14 1 0.90719600 0.36796300 0.56505100 1 W W15 1 0.40719600 0.63203700 0.93494900 1 Br Br16 1 0.57100900 0.31532100 0.34398400 1 Br Br17 1 0.72730400 0.18951100 0.15425800 1 Br Br18 1 0.77269600 0.18951100 0.65425800 1 Br Br19 1 0.27269600 0.81048900 0.84574200 1 Br Br20 1 0.08714200 0.27784600 0.23220700 1 Br Br21 1 0.58714200 0.72215400 0.26779300 1 Br Br22 1 0.91285800 0.72215400 0.76779300 1 Br Br23 1 0.41285800 0.27784600 0.73220700 1 Br Br24 1 0.14148000 0.14710400 0.91387200 1 Br Br25 1 0.64148000 0.85289600 0.58612800 1 Br Br26 1 0.85852000 0.85289600 0.08612800 1 Br Br27 1 0.35852000 0.14710400 0.41387200 1 Br Br28 1 0.38579400 0.57913200 0.21448600 1 Br Br29 1 0.88579400 0.42086800 0.28551400 1 Br Br30 1 0.61420600 0.42086800 0.78551400 1 Br Br31 1 0.19019000 0.39201400 0.49611600 1 Br Br32 1 0.50459600 0.87111500 0.87257500 1 Br Br33 1 0.00459600 0.12888500 0.62742500 1 Br Br34 1 0.49540400 0.12888500 0.12742500 1 Br Br35 1 0.99540400 0.87111500 0.37257500 1 Br Br36 1 0.42899100 0.68467900 0.65601600 1 Br Br37 1 0.92899100 0.31532100 0.84398400 1 Br Br38 1 0.11420600 0.57913200 0.71448600 1 Br Br39 1 0.07100900 0.68467900 0.15601600 1 Br Br40 1 0.30981000 0.39201400 0.99611600 1 Br Br41 1 0.80981000 0.60798600 0.50388400 1 Br Br42 1 0.69019000 0.60798600 0.00388400 1 Br Br43 1 0.22730400 0.81048900 0.34574200 1 " 29719,mp-29719,False,0.19462095555555603,-0.18167525944444426,1999,"# generated using pymatgen data_LiNiN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62415946 _cell_length_b 3.62415946 _cell_length_c 3.42036800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999008 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNiN _chemical_formula_sum 'Li1 Ni1 N1' _cell_volume 38.90613640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Ni Ni1 1 0.66666700 0.33333300 0.00000000 1 N N2 1 0.66666700 0.33333300 0.50000000 1 " 29744,mp-29744,False,0.02425629406249996,-0.9136949650296335,1999,"# generated using pymatgen data_RbMnSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62357034 _cell_length_b 7.62357034 _cell_length_c 7.62357034 _cell_angle_alpha 149.24204278 _cell_angle_beta 149.24204278 _cell_angle_gamma 44.05515284 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMnSe2 _chemical_formula_sum 'Rb1 Mn1 Se2' _cell_volume 115.55038898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.25000000 0.75000000 0.50000000 1 Se Se2 1 0.65257900 0.65257900 0.00000000 1 Se Se3 1 0.34742100 0.34742100 0.00000000 1 " 22497,mp-22497,False,0.0,-0.8191781983333328,1999,"# generated using pymatgen data_HoSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32094300 _cell_length_b 6.97179800 _cell_length_c 7.10244300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSiRu _chemical_formula_sum 'Ho4 Si4 Ru4' _cell_volume 213.95926128 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.25000000 0.98647000 0.81298800 1 Ho Ho1 1 0.75000000 0.01353000 0.18701200 1 Ho Ho2 1 0.25000000 0.48647000 0.68701200 1 Ho Ho3 1 0.75000000 0.51353000 0.31298800 1 Si Si4 1 0.25000000 0.30344700 0.10613100 1 Si Si5 1 0.75000000 0.69655300 0.89386900 1 Si Si6 1 0.25000000 0.80344700 0.39386900 1 Si Si7 1 0.75000000 0.19655300 0.60613100 1 Ru Ru8 1 0.75000000 0.84662400 0.56700200 1 Ru Ru9 1 0.25000000 0.15337600 0.43299800 1 Ru Ru10 1 0.75000000 0.34662400 0.93299800 1 Ru Ru11 1 0.25000000 0.65337600 0.06700200 1 " 29745,mp-29745,False,0.0,-0.974597181928109,1999,"# generated using pymatgen data_Na2Mn2Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.50576779 _cell_length_b 10.50576779 _cell_length_c 7.31363484 _cell_angle_alpha 69.86220300 _cell_angle_beta 69.86220300 _cell_angle_gamma 83.66232579 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Mn2Se3 _chemical_formula_sum 'Na8 Mn8 Se12' _cell_volume 711.50640348 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.01990000 0.18956600 0.36096900 1 Na Na1 1 0.81043400 0.98010000 0.13903100 1 Na Na2 1 0.98010000 0.81043400 0.63903100 1 Na Na3 1 0.18956600 0.01990000 0.86096900 1 Na Na4 1 0.72091800 0.27908200 0.25000000 1 Na Na5 1 0.27908200 0.72091800 0.75000000 1 Na Na6 1 0.43011700 0.56988300 0.25000000 1 Na Na7 1 0.56988300 0.43011700 0.75000000 1 Mn Mn8 1 0.44669900 0.91939200 0.24194400 1 Mn Mn9 1 0.08060800 0.55330100 0.25805600 1 Mn Mn10 1 0.55330100 0.08060800 0.75805600 1 Mn Mn11 1 0.91939200 0.44669900 0.74194400 1 Mn Mn12 1 0.63408300 0.78631300 0.70361300 1 Mn Mn13 1 0.21368700 0.36591700 0.79638700 1 Mn Mn14 1 0.36591700 0.21368700 0.29638700 1 Mn Mn15 1 0.78631300 0.63408300 0.20361300 1 Se Se16 1 0.22718800 0.99752400 0.45260900 1 Se Se17 1 0.00247600 0.77281200 0.04739100 1 Se Se18 1 0.77281200 0.00247600 0.54739100 1 Se Se19 1 0.99752400 0.22718800 0.95260900 1 Se Se20 1 0.85343800 0.41583400 0.45026500 1 Se Se21 1 0.58416600 0.14656200 0.04973500 1 Se Se22 1 0.14656200 0.58416600 0.54973500 1 Se Se23 1 0.41583400 0.85343800 0.95026500 1 Se Se24 1 0.57121300 0.72184900 0.43355600 1 Se Se25 1 0.27815100 0.42878700 0.06644400 1 Se Se26 1 0.42878700 0.27815100 0.56644400 1 Se Se27 1 0.72184900 0.57121300 0.93355600 1 " 24646,mp-24646,False,0.0037621869878528003,-2.4968304659658376,1999,"# generated using pymatgen data_NaAlBP2H3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65089465 _cell_length_b 6.65089465 _cell_length_c 9.11282657 _cell_angle_alpha 68.87172234 _cell_angle_beta 68.87172234 _cell_angle_gamma 74.81440778 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAlBP2H3O10 _chemical_formula_sum 'Na2 Al2 B2 P4 H6 O20' _cell_volume 346.66502528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.13011700 0.86988300 0.75000000 1 Na Na1 1 0.86988300 0.13011700 0.25000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.50000000 0.50000000 1 B B4 1 0.53374400 0.46625600 0.75000000 1 B B5 1 0.46625600 0.53374400 0.25000000 1 P P6 1 0.70807900 0.83854300 0.68113000 1 P P7 1 0.16145700 0.29192100 0.81887000 1 P P8 1 0.29192100 0.16145700 0.31887000 1 P P9 1 0.83854300 0.70807900 0.18113000 1 H H10 1 0.00000000 0.50000000 0.00000000 1 H H11 1 0.50000000 0.00000000 0.50000000 1 H H12 1 0.67987300 0.31382200 0.56703900 1 H H13 1 0.68617800 0.32012700 0.93296100 1 H H14 1 0.31382200 0.67987300 0.06703900 1 H H15 1 0.32012700 0.68617800 0.43296100 1 O O16 1 0.03611100 0.63474500 0.04472100 1 O O17 1 0.36525500 0.96388900 0.45527900 1 O O18 1 0.43047600 0.70401800 0.09870500 1 O O19 1 0.29598200 0.56952400 0.40129500 1 O O20 1 0.56952400 0.29598200 0.90129500 1 O O21 1 0.70401800 0.43047600 0.59870500 1 O O22 1 0.52969600 0.68413700 0.75734700 1 O O23 1 0.31586300 0.47030400 0.74265300 1 O O24 1 0.47030400 0.31586300 0.24265300 1 O O25 1 0.68413700 0.52969600 0.25734700 1 O O26 1 0.72193800 0.91615600 0.81555200 1 O O27 1 0.08384400 0.27806200 0.68444800 1 O O28 1 0.27806200 0.08384400 0.18444800 1 O O29 1 0.91615600 0.72193800 0.31555200 1 O O30 1 0.93059900 0.71336400 0.60849700 1 O O31 1 0.28663600 0.06940100 0.89150300 1 O O32 1 0.06940100 0.28663600 0.39150300 1 O O33 1 0.71336400 0.93059900 0.10849700 1 O O34 1 0.63474500 0.03611100 0.54472100 1 O O35 1 0.96388900 0.36525500 0.95527900 1 " 29758,mp-29758,False,0.0,-2.4380854606521747,1999,"# generated using pymatgen data_CoAs4F18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.14097600 _cell_length_b 7.42350800 _cell_length_c 10.34578790 _cell_angle_alpha 45.99689085 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoAs4F18 _chemical_formula_sum 'Co2 As8 F36' _cell_volume 725.95834864 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.00000000 0.50000000 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 As As2 1 0.50000000 0.50000000 0.00000000 1 As As3 1 0.21863700 0.92147100 0.56118600 1 As As4 1 0.71863700 0.07852900 0.93881400 1 As As5 1 0.00000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.50000000 0.50000000 1 As As7 1 0.78136300 0.07852900 0.43881400 1 As As8 1 0.28136300 0.92147100 0.06118600 1 As As9 1 0.50000000 0.50000000 0.50000000 1 F F10 1 0.03237100 0.31689600 0.94722100 1 F F11 1 0.34606600 0.98820600 0.45835500 1 F F12 1 0.75549800 0.98254300 0.83202400 1 F F13 1 0.96762900 0.68310400 0.05277900 1 F F14 1 0.47196600 0.78967400 0.76653500 1 F F15 1 0.25549800 0.01745700 0.66797600 1 F F16 1 0.05054700 0.76891600 0.79050200 1 F F17 1 0.38098400 0.43227700 0.59935000 1 F F18 1 0.54520000 0.67895000 0.04080400 1 F F19 1 0.95480000 0.67895000 0.54080400 1 F F20 1 0.62226200 0.48945700 0.93887900 1 F F21 1 0.44945300 0.76891600 0.29050200 1 F F22 1 0.87773800 0.48945700 0.43887900 1 F F23 1 0.11901600 0.43227700 0.09935000 1 F F24 1 0.84606600 0.01179400 0.04164500 1 F F25 1 0.74678800 0.39545600 0.75758500 1 F F26 1 0.12226200 0.51054300 0.56112100 1 F F27 1 0.46762900 0.31689600 0.44722100 1 F F28 1 0.97196600 0.21032600 0.73346500 1 F F29 1 0.65393400 0.01179400 0.54164500 1 F F30 1 0.45480000 0.32105000 0.95919600 1 F F31 1 0.94945300 0.23108400 0.20949800 1 F F32 1 0.53237100 0.68310400 0.55277900 1 F F33 1 0.04520000 0.32105000 0.45919600 1 F F34 1 0.75321200 0.39545600 0.25758500 1 F F35 1 0.74450200 0.98254300 0.33202400 1 F F36 1 0.37773800 0.51054300 0.06112100 1 F F37 1 0.24678800 0.60454400 0.74241500 1 F F38 1 0.15393400 0.98820600 0.95835500 1 F F39 1 0.55054700 0.23108400 0.70949800 1 F F40 1 0.02803400 0.78967400 0.26653500 1 F F41 1 0.52803400 0.21032600 0.23346500 1 F F42 1 0.25321200 0.60454400 0.24241500 1 F F43 1 0.61901600 0.56772300 0.40065000 1 F F44 1 0.88098400 0.56772300 0.90065000 1 F F45 1 0.24450200 0.01745700 0.16797600 1 " 29760,mp-29760,False,0.0069787252032380565,-3.3191447923170734,1999,"# generated using pymatgen data_Ca10P6O25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59496077 _cell_length_b 9.59496077 _cell_length_c 6.90069700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000532 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca10P6O25 _chemical_formula_sum 'Ca10 P6 O25' _cell_volume 550.18655593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.33333300 0.66666700 0.74646300 1 Ca Ca1 1 0.66666700 0.33333300 0.74380600 1 Ca Ca2 1 0.33333300 0.66666700 0.25353700 1 Ca Ca3 1 0.27532400 0.99563700 0.00000000 1 Ca Ca4 1 0.72031300 0.72467600 0.00000000 1 Ca Ca5 1 0.00436300 0.27968700 0.00000000 1 Ca Ca6 1 0.76993900 0.99187100 0.50000000 1 Ca Ca7 1 0.22193200 0.23006100 0.50000000 1 Ca Ca8 1 0.00812900 0.77806800 0.50000000 1 Ca Ca9 1 0.66666700 0.33333300 0.25619400 1 P P10 1 0.97073400 0.61567500 0.00000000 1 P P11 1 0.64494100 0.02926600 0.00000000 1 P P12 1 0.58759800 0.61832400 0.50000000 1 P P13 1 0.03072600 0.41240200 0.50000000 1 P P14 1 0.38167600 0.96927400 0.50000000 1 P P15 1 0.38432500 0.35505900 0.00000000 1 O O16 1 0.32481600 0.47895900 0.00000000 1 O O17 1 0.15414300 0.67518400 0.00000000 1 O O18 1 0.52104100 0.84585700 0.00000000 1 O O19 1 0.65540700 0.50210200 0.50000000 1 O O20 1 0.84669500 0.34459300 0.50000000 1 O O21 1 0.49789800 0.15330500 0.50000000 1 O O22 1 0.57361900 0.44755300 0.00000000 1 O O23 1 0.87393500 0.42638100 0.00000000 1 O O24 1 0.55244700 0.12606500 0.00000000 1 O O25 1 0.40019100 0.52626700 0.50000000 1 O O26 1 0.12607600 0.59980900 0.50000000 1 O O27 1 0.47373300 0.87392400 0.50000000 1 O O28 1 0.32418200 0.24191300 0.82137500 1 O O29 1 0.91773100 0.67581800 0.17862500 1 O O30 1 0.75808700 0.08226900 0.17862500 1 O O31 1 0.75808700 0.08226900 0.82137500 1 O O32 1 0.91773100 0.67581800 0.82137500 1 O O33 1 0.32418200 0.24191300 0.17862500 1 O O34 1 0.64355200 0.72758000 0.68290900 1 O O35 1 0.08402800 0.35644800 0.31709100 1 O O36 1 0.27242000 0.91597200 0.31709100 1 O O37 1 0.27242000 0.91597200 0.68290900 1 O O38 1 0.08402800 0.35644800 0.68290900 1 O O39 1 0.64355200 0.72758000 0.31709100 1 O O40 1 0.00000000 0.00000000 0.50000000 1 " 16053,mp-16053,False,0.0878086720000022,-2.249616821000001,1999,"# generated using pymatgen data_CuSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.86025300 _cell_length_b 4.91823600 _cell_length_c 8.95813900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuSiO3 _chemical_formula_sum 'Cu2 Si2 O6' _cell_volume 126.01771806 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.50000000 1 Cu Cu1 1 0.00000000 0.50000000 0.00000000 1 Si Si2 1 0.50000000 0.87785900 0.75000000 1 Si Si3 1 0.50000000 0.12214100 0.25000000 1 O O4 1 0.50000000 0.69565700 0.59725400 1 O O5 1 0.50000000 0.30434300 0.40274600 1 O O6 1 0.50000000 0.69565700 0.90274600 1 O O7 1 0.50000000 0.30434300 0.09725400 1 O O8 1 0.00000000 0.94523200 0.25000000 1 O O9 1 0.00000000 0.05476800 0.75000000 1 " 16052,mp-16052,False,0.04508802714286109,-0.32186458571428594,1999,"# generated using pymatgen data_Ba(Cu2As)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60432483 _cell_length_b 8.60432483 _cell_length_c 8.60432523 _cell_angle_alpha 28.44365510 _cell_angle_beta 28.44365510 _cell_angle_gamma 28.44365445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(Cu2As)2 _chemical_formula_sum 'Ba1 Cu4 As2' _cell_volume 127.71751468 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.44341700 0.44341700 0.44341700 1 Cu Cu2 1 0.14443100 0.14443100 0.14443100 1 Cu Cu3 1 0.55658300 0.55658300 0.55658300 1 Cu Cu4 1 0.85556900 0.85556900 0.85556900 1 As As5 1 0.24364400 0.24364400 0.24364400 1 As As6 1 0.75635600 0.75635600 0.75635600 1 " 29715,mp-29715,False,0.01141282185064929,-0.8649791911363636,1999,"# generated using pymatgen data_TeWBr9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.17127300 _cell_length_b 7.11290600 _cell_length_c 10.38584419 _cell_angle_alpha 76.58283077 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeWBr9 _chemical_formula_sum 'Te2 W2 Br18' _cell_volume 874.59430388 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.25000000 0.75699300 0.46856000 1 Te Te1 1 0.75000000 0.24300700 0.53144000 1 W W2 1 0.25000000 0.64454500 0.85364100 1 W W3 1 0.75000000 0.35545500 0.14635900 1 Br Br4 1 0.60682600 0.45252800 0.30550100 1 Br Br5 1 0.10682600 0.54747200 0.69449900 1 Br Br6 1 0.39317400 0.54747200 0.69449900 1 Br Br7 1 0.89317400 0.45252800 0.30550100 1 Br Br8 1 0.75000000 0.68498900 0.01127900 1 Br Br9 1 0.25000000 0.31501100 0.98872100 1 Br Br10 1 0.75000000 0.51897000 0.65111600 1 Br Br11 1 0.25000000 0.48103000 0.34888400 1 Br Br12 1 0.75000000 0.02146900 0.31528300 1 Br Br13 1 0.25000000 0.97853100 0.68471700 1 Br Br14 1 0.89885600 0.24530800 0.02545300 1 Br Br15 1 0.39885600 0.75469200 0.97454700 1 Br Br16 1 0.10114400 0.75469200 0.97454700 1 Br Br17 1 0.60114400 0.24530800 0.02545300 1 Br Br18 1 0.90635900 0.05053200 0.66431300 1 Br Br19 1 0.40635900 0.94946800 0.33568700 1 Br Br20 1 0.09364100 0.94946800 0.33568700 1 Br Br21 1 0.59364100 0.05053200 0.66431300 1 " 29761,mp-29761,False,0.0004865714285724465,-2.8222395150000006,1999,"# generated using pymatgen data_UCO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82616276 _cell_length_b 5.82616276 _cell_length_c 5.82616276 _cell_angle_alpha 136.18127139 _cell_angle_beta 130.36472649 _cell_angle_gamma 68.33464386 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCO5 _chemical_formula_sum 'U1 C1 O5' _cell_volume 102.51007987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.99392500 0.99392500 1 C C1 1 0.50000000 0.38084800 0.88084800 1 O O2 1 0.81443400 0.81119300 0.99675900 1 O O3 1 0.50000000 0.08052900 0.58052900 1 O O4 1 0.18556600 0.18232500 0.99675900 1 O O5 1 0.26419300 0.51024000 0.77443300 1 O O6 1 0.73580700 0.51024000 0.24604600 1 " 29762,mp-29762,False,0.21942103333333307,-3.279609314833333,1999,"# generated using pymatgen data_GdBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12926541 _cell_length_b 6.12926541 _cell_length_c 6.12926615 _cell_angle_alpha 62.98774565 _cell_angle_beta 62.98774565 _cell_angle_gamma 62.98775685 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdBO3 _chemical_formula_sum 'Gd3 B3 O9' _cell_volume 173.62184450 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.16818000 0.50000000 0.83182000 1 Gd Gd1 1 0.83182000 0.16818000 0.50000000 1 Gd Gd2 1 0.50000000 0.83182000 0.16818000 1 B B3 1 0.75737600 0.24262400 0.00000000 1 B B4 1 0.00000000 0.75737600 0.24262400 1 B B5 1 0.24262400 0.00000000 0.75737600 1 O O6 1 0.26900300 0.91341600 0.55858000 1 O O7 1 0.91341600 0.55858000 0.26900300 1 O O8 1 0.55858000 0.26900300 0.91341600 1 O O9 1 0.44142000 0.08658400 0.73099700 1 O O10 1 0.08658400 0.73099700 0.44142000 1 O O11 1 0.73099700 0.44142000 0.08658400 1 O O12 1 0.00000000 0.22352400 0.77647600 1 O O13 1 0.22352400 0.77647600 0.00000000 1 O O14 1 0.77647600 0.00000000 0.22352400 1 " 29769,mp-29769,False,0.0,-0.8702734791666669,1999,"# generated using pymatgen data_Sc5(NiTe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97007100 _cell_length_b 10.66373600 _cell_length_c 17.91435100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5(NiTe)2 _chemical_formula_sum 'Sc20 Ni8 Te8' _cell_volume 758.41818482 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.25000000 0.17316200 0.48085400 1 Sc Sc1 1 0.75000000 0.82683800 0.51914600 1 Sc Sc2 1 0.75000000 0.67316200 0.01914600 1 Sc Sc3 1 0.25000000 0.32683800 0.98085400 1 Sc Sc4 1 0.25000000 0.05961100 0.07320800 1 Sc Sc5 1 0.75000000 0.94038900 0.92679200 1 Sc Sc6 1 0.75000000 0.55961100 0.42679200 1 Sc Sc7 1 0.25000000 0.44038900 0.57320800 1 Sc Sc8 1 0.25000000 0.80333200 0.36732500 1 Sc Sc9 1 0.75000000 0.19666800 0.63267500 1 Sc Sc10 1 0.75000000 0.30333200 0.13267500 1 Sc Sc11 1 0.25000000 0.69666800 0.86732500 1 Sc Sc12 1 0.25000000 0.02073300 0.77375900 1 Sc Sc13 1 0.75000000 0.97926700 0.22624100 1 Sc Sc14 1 0.75000000 0.52073300 0.72624100 1 Sc Sc15 1 0.25000000 0.47926700 0.27375900 1 Sc Sc16 1 0.25000000 0.78251700 0.15140200 1 Sc Sc17 1 0.75000000 0.21748300 0.84859800 1 Sc Sc18 1 0.75000000 0.28251700 0.34859800 1 Sc Sc19 1 0.25000000 0.71748300 0.65140200 1 Ni Ni20 1 0.25000000 0.67412000 0.49464500 1 Ni Ni21 1 0.75000000 0.32588000 0.50535500 1 Ni Ni22 1 0.75000000 0.17412000 0.00535500 1 Ni Ni23 1 0.25000000 0.82588000 0.99464500 1 Ni Ni24 1 0.25000000 0.39656700 0.41584300 1 Ni Ni25 1 0.75000000 0.60343300 0.58415700 1 Ni Ni26 1 0.75000000 0.89656700 0.08415700 1 Ni Ni27 1 0.25000000 0.10343300 0.91584300 1 Te Te28 1 0.25000000 0.19094100 0.23280000 1 Te Te29 1 0.75000000 0.80905900 0.76720000 1 Te Te30 1 0.75000000 0.69094100 0.26720000 1 Te Te31 1 0.25000000 0.30905900 0.73280000 1 Te Te32 1 0.25000000 0.99040200 0.60767900 1 Te Te33 1 0.75000000 0.00959800 0.39232100 1 Te Te34 1 0.75000000 0.49040200 0.89232100 1 Te Te35 1 0.25000000 0.50959800 0.10767900 1 " 29770,mp-29770,False,0.021151446584880773,-0.5685797639522543,1999,"# generated using pymatgen data_Na3(Mn2Te3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93055645 _cell_length_b 7.93055645 _cell_length_c 7.57952679 _cell_angle_alpha 89.43581906 _cell_angle_beta 89.43581906 _cell_angle_gamma 120.46423101 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3(Mn2Te3)2 _chemical_formula_sum 'Na3 Mn4 Te6' _cell_volume 410.81279752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.34828600 0.65171400 0.00000000 1 Na Na1 1 0.65171400 0.34828600 0.00000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 0.33413200 0.01348600 0.62405600 1 Mn Mn4 1 0.98651400 0.66586800 0.37594400 1 Mn Mn5 1 0.66586800 0.98651400 0.37594400 1 Mn Mn6 1 0.01348600 0.33413200 0.62405600 1 Te Te7 1 0.32210000 0.32210000 0.74129800 1 Te Te8 1 0.67790000 0.67790000 0.25870200 1 Te Te9 1 0.33509800 0.98420500 0.26250000 1 Te Te10 1 0.01579500 0.66490200 0.73750000 1 Te Te11 1 0.66490200 0.01579500 0.73750000 1 Te Te12 1 0.98420500 0.33509800 0.26250000 1 " 2247,mp-2247,False,0.35419183833333445,0.35419183833333445,1999,"# generated using pymatgen data_AgN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35029686 _cell_length_b 5.35029686 _cell_length_c 5.35029686 _cell_angle_alpha 119.21894231 _cell_angle_beta 106.99455099 _cell_angle_gamma 102.68383812 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgN3 _chemical_formula_sum 'Ag2 N6' _cell_volume 115.16431807 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.75000000 0.50000000 0.25000000 1 Ag Ag1 1 0.25000000 0.50000000 0.75000000 1 N N2 1 0.90658400 0.09346300 0.18687900 1 N N3 1 0.59341600 0.28029400 0.68687900 1 N N4 1 0.00000000 0.00000000 0.00000000 1 N N5 1 0.50000000 0.00000000 0.50000000 1 N N6 1 0.09341600 0.90653700 0.81312100 1 N N7 1 0.40658400 0.71970600 0.31312100 1 " 16044,mp-16044,False,0.0,-0.6508018599999988,1999,"# generated using pymatgen data_Ca(As2Rh3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29731820 _cell_length_b 7.29731820 _cell_length_c 3.81592000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000183 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(As2Rh3)2 _chemical_formula_sum 'Ca1 As4 Rh6' _cell_volume 175.97722026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.81113400 0.18886600 0.50000000 1 As As2 1 0.37773200 0.18886600 0.50000000 1 As As3 1 0.33333300 0.66666700 0.00000000 1 As As4 1 0.81113400 0.62226800 0.50000000 1 Rh Rh5 1 0.19967100 0.80032900 0.50000000 1 Rh Rh6 1 0.19967100 0.39934200 0.50000000 1 Rh Rh7 1 0.53482000 0.06964100 0.00000000 1 Rh Rh8 1 0.93035900 0.46518000 0.00000000 1 Rh Rh9 1 0.53482000 0.46518000 0.00000000 1 Rh Rh10 1 0.60065800 0.80032900 0.50000000 1 " 16043,mp-16043,False,0.008531321761363841,-0.5239229154545458,1999,"# generated using pymatgen data_Mg(As2Rh3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38900025 _cell_length_b 7.38900025 _cell_length_c 3.63731800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000226 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(As2Rh3)2 _chemical_formula_sum 'Mg1 As4 Rh6' _cell_volume 171.98210347 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.81201300 0.18798700 0.50000000 1 As As2 1 0.37597300 0.18798700 0.50000000 1 As As3 1 0.33333300 0.66666700 0.00000000 1 As As4 1 0.81201300 0.62402700 0.50000000 1 Rh Rh5 1 0.19213300 0.80786700 0.50000000 1 Rh Rh6 1 0.19213300 0.38426700 0.50000000 1 Rh Rh7 1 0.53436800 0.06873600 0.00000000 1 Rh Rh8 1 0.93126400 0.46563200 0.00000000 1 Rh Rh9 1 0.53436800 0.46563200 0.00000000 1 Rh Rh10 1 0.61573300 0.80786700 0.50000000 1 " 29771,mp-29771,False,0.4289981249999988,0.4289981249999997,1999,"# generated using pymatgen data_MgC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95077700 _cell_length_b 3.95077700 _cell_length_c 4.98708900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgC2 _chemical_formula_sum 'Mg2 C4' _cell_volume 77.84167138 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 0.50000000 1 C C2 1 0.88765500 0.88765500 0.00000000 1 C C3 1 0.61234500 0.38765500 0.50000000 1 C C4 1 0.11234500 0.11234500 0.00000000 1 C C5 1 0.38765500 0.61234500 0.50000000 1 " 18177,mp-18177,False,0.0,-1.5178749021874989,1999,"# generated using pymatgen data_Ba3NbAs3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82036200 _cell_length_b 11.25460700 _cell_length_c 13.67749500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3NbAs3O _chemical_formula_sum 'Ba12 Nb4 As12 O4' _cell_volume 1049.89127162 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.24329900 0.04522000 0.13082600 1 Ba Ba1 1 0.25670100 0.54522000 0.63082600 1 Ba Ba2 1 0.24329900 0.45478000 0.13082600 1 Ba Ba3 1 0.74329900 0.04522000 0.36917400 1 Ba Ba4 1 0.75670100 0.95478000 0.86917400 1 Ba Ba5 1 0.74329900 0.45478000 0.36917400 1 Ba Ba6 1 0.75670100 0.54522000 0.86917400 1 Ba Ba7 1 0.25670100 0.95478000 0.63082600 1 Ba Ba8 1 0.27327200 0.25000000 0.87200700 1 Ba Ba9 1 0.77327200 0.25000000 0.62799300 1 Ba Ba10 1 0.72672800 0.75000000 0.12799300 1 Ba Ba11 1 0.22672800 0.75000000 0.37200600 1 Nb Nb12 1 0.66031800 0.75000000 0.54543700 1 Nb Nb13 1 0.33968200 0.25000000 0.45456300 1 Nb Nb14 1 0.16031800 0.75000000 0.95456300 1 Nb Nb15 1 0.83968200 0.25000000 0.04543700 1 As As16 1 0.27291700 0.25000000 0.63331300 1 As As17 1 0.77291700 0.25000000 0.86668700 1 As As18 1 0.72708300 0.75000000 0.36668700 1 As As19 1 0.22708300 0.75000000 0.13331300 1 As As20 1 0.73658000 0.44394200 0.11735500 1 As As21 1 0.23658000 0.44394200 0.38264500 1 As As22 1 0.26342000 0.94394200 0.88264500 1 As As23 1 0.76342000 0.55605800 0.61735500 1 As As24 1 0.26342000 0.55605800 0.88264500 1 As As25 1 0.76342000 0.94394200 0.61735500 1 As As26 1 0.73658000 0.05605800 0.11735500 1 As As27 1 0.23658000 0.05605800 0.38264500 1 O O28 1 0.11855500 0.25000000 0.05338000 1 O O29 1 0.61855500 0.25000000 0.44662000 1 O O30 1 0.88144500 0.75000000 0.94662000 1 O O31 1 0.38144500 0.75000000 0.55338000 1 " 29772,mp-29772,False,0.020375146249999254,-0.4604130879166668,1999,"# generated using pymatgen data_YGe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.70880118 _cell_length_b 10.70880118 _cell_length_c 3.94230200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 158.18118556 _symmetry_Int_Tables_number 1 _chemical_formula_structural YGe3 _chemical_formula_sum 'Y2 Ge6' _cell_volume 168.03210611 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.41761100 0.58238900 0.25000000 1 Y Y1 1 0.58238900 0.41761100 0.75000000 1 Ge Ge2 1 0.81058500 0.18941500 0.25000000 1 Ge Ge3 1 0.18941500 0.81058500 0.75000000 1 Ge Ge4 1 0.96076400 0.03923600 0.75000000 1 Ge Ge5 1 0.03923600 0.96076400 0.25000000 1 Ge Ge6 1 0.30866600 0.69133400 0.75000000 1 Ge Ge7 1 0.69133400 0.30866600 0.25000000 1 " 29775,mp-29775,False,0.0,-2.5825519237878782,1999,"# generated using pymatgen data_Sr4PdO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95126664 _cell_length_b 6.95126664 _cell_length_c 6.95126586 _cell_angle_alpha 90.14209303 _cell_angle_beta 90.14209303 _cell_angle_gamma 90.14209458 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4PdO6 _chemical_formula_sum 'Sr8 Pd2 O12' _cell_volume 335.88281247 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.75000000 0.75000000 1 Sr Sr1 1 0.25000000 0.25000000 0.25000000 1 Sr Sr2 1 0.25000000 0.62005900 0.87994100 1 Sr Sr3 1 0.87994100 0.25000000 0.62005900 1 Sr Sr4 1 0.62005900 0.87994100 0.25000000 1 Sr Sr5 1 0.75000000 0.37994100 0.12005900 1 Sr Sr6 1 0.12005900 0.75000000 0.37994100 1 Sr Sr7 1 0.37994100 0.12005900 0.75000000 1 Pd Pd8 1 0.50000000 0.50000000 0.50000000 1 Pd Pd9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.07189900 0.28614400 0.94268500 1 O O11 1 0.94268500 0.07189900 0.28614400 1 O O12 1 0.28614400 0.94268500 0.07189900 1 O O13 1 0.42810100 0.55731500 0.21385600 1 O O14 1 0.21385600 0.42810100 0.55731500 1 O O15 1 0.55731500 0.21385600 0.42810100 1 O O16 1 0.92810100 0.71385600 0.05731500 1 O O17 1 0.05731500 0.92810100 0.71385600 1 O O18 1 0.71385600 0.05731500 0.92810100 1 O O19 1 0.57189900 0.44268500 0.78614400 1 O O20 1 0.44268500 0.78614400 0.57189900 1 O O21 1 0.78614400 0.57189900 0.44268500 1 " 29776,mp-29776,False,0.0,-0.8281352551923067,1999,"# generated using pymatgen data_Ce4Ge9Rh13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98185300 _cell_length_b 11.38274300 _cell_length_c 19.67599100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4Ge9Rh13 _chemical_formula_sum 'Ce8 Ge18 Rh26' _cell_volume 891.80267070 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.56025200 0.70801700 1 Ce Ce1 1 0.75000000 0.43974800 0.29198300 1 Ce Ce2 1 0.75000000 0.06025200 0.29198300 1 Ce Ce3 1 0.25000000 0.93974800 0.70801700 1 Ce Ce4 1 0.25000000 0.75000000 0.52128300 1 Ce Ce5 1 0.75000000 0.25000000 0.47871700 1 Ce Ce6 1 0.25000000 0.25000000 0.02020500 1 Ce Ce7 1 0.75000000 0.75000000 0.97979500 1 Ge Ge8 1 0.25000000 0.25000000 0.60187200 1 Ge Ge9 1 0.75000000 0.75000000 0.39812800 1 Ge Ge10 1 0.25000000 0.06129000 0.41915700 1 Ge Ge11 1 0.75000000 0.93871000 0.58084300 1 Ge Ge12 1 0.75000000 0.56129000 0.58084300 1 Ge Ge13 1 0.25000000 0.43871000 0.41915700 1 Ge Ge14 1 0.25000000 0.56658900 0.91520600 1 Ge Ge15 1 0.75000000 0.43341100 0.08479400 1 Ge Ge16 1 0.75000000 0.06658900 0.08479400 1 Ge Ge17 1 0.25000000 0.93341100 0.91520600 1 Ge Ge18 1 0.25000000 0.62376600 0.22979500 1 Ge Ge19 1 0.75000000 0.37623400 0.77020500 1 Ge Ge20 1 0.75000000 0.12376600 0.77020500 1 Ge Ge21 1 0.25000000 0.87623400 0.22979500 1 Ge Ge22 1 0.25000000 0.75000000 0.10267200 1 Ge Ge23 1 0.75000000 0.25000000 0.89732800 1 Ge Ge24 1 0.25000000 0.25000000 0.23083800 1 Ge Ge25 1 0.75000000 0.75000000 0.76916200 1 Rh Rh26 1 0.25000000 0.44953500 0.54618500 1 Rh Rh27 1 0.75000000 0.55046500 0.45381500 1 Rh Rh28 1 0.75000000 0.94953500 0.45381500 1 Rh Rh29 1 0.25000000 0.05046500 0.54618500 1 Rh Rh30 1 0.25000000 0.43520200 0.16475400 1 Rh Rh31 1 0.75000000 0.56479800 0.83524600 1 Rh Rh32 1 0.75000000 0.93520200 0.83524600 1 Rh Rh33 1 0.25000000 0.06479800 0.16475400 1 Rh Rh34 1 0.25000000 0.37672600 0.85455600 1 Rh Rh35 1 0.75000000 0.62327400 0.14544400 1 Rh Rh36 1 0.75000000 0.87672600 0.14544400 1 Rh Rh37 1 0.25000000 0.12327400 0.85455600 1 Rh Rh38 1 0.25000000 0.55865500 0.04068800 1 Rh Rh39 1 0.75000000 0.44134500 0.95931200 1 Rh Rh40 1 0.75000000 0.05865500 0.95931200 1 Rh Rh41 1 0.25000000 0.94134500 0.04068800 1 Rh Rh42 1 0.25000000 0.62680200 0.35686500 1 Rh Rh43 1 0.75000000 0.37319800 0.64313500 1 Rh Rh44 1 0.75000000 0.12680200 0.64313500 1 Rh Rh45 1 0.25000000 0.87319800 0.35686500 1 Rh Rh46 1 0.25000000 0.75000000 0.84402400 1 Rh Rh47 1 0.75000000 0.25000000 0.15597600 1 Rh Rh48 1 0.25000000 0.25000000 0.35701100 1 Rh Rh49 1 0.75000000 0.75000000 0.64298900 1 Rh Rh50 1 0.25000000 0.25000000 0.72741000 1 Rh Rh51 1 0.75000000 0.75000000 0.27259000 1 " 16045,mp-16045,False,0.005820125404046195,-0.6231283606060614,1999,"# generated using pymatgen data_Sr(As2Rh3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31140931 _cell_length_b 7.31140931 _cell_length_c 3.87725900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999375 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(As2Rh3)2 _chemical_formula_sum 'Sr1 As4 Rh6' _cell_volume 179.49719512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.80880800 0.61761700 0.50000000 1 As As2 1 0.38238300 0.19119200 0.50000000 1 As As3 1 0.33333300 0.66666700 0.00000000 1 As As4 1 0.80880800 0.19119200 0.50000000 1 Rh Rh5 1 0.20183100 0.79816900 0.50000000 1 Rh Rh6 1 0.20183100 0.40366200 0.50000000 1 Rh Rh7 1 0.53482800 0.06965600 0.00000000 1 Rh Rh8 1 0.93034400 0.46517200 0.00000000 1 Rh Rh9 1 0.53482800 0.46517200 0.00000000 1 Rh Rh10 1 0.59633800 0.79816900 0.50000000 1 " 29713,mp-29713,False,0.01083865412878815,-1.4398392336363635,1999,"# generated using pymatgen data_NbTeCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70481300 _cell_length_b 9.79131209 _cell_length_c 11.82117828 _cell_angle_alpha 106.43907407 _cell_angle_beta 105.22936395 _cell_angle_gamma 91.14909846 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTeCl9 _chemical_formula_sum 'Nb2 Te2 Cl18' _cell_volume 714.43890757 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.13420400 0.26571400 0.71122400 1 Nb Nb1 1 0.86579600 0.73428600 0.28877600 1 Te Te2 1 0.29964200 0.33837500 0.16424700 1 Te Te3 1 0.70035800 0.66162500 0.83575300 1 Cl Cl4 1 0.47687000 0.13173900 0.15756300 1 Cl Cl5 1 0.52313000 0.86826100 0.84243700 1 Cl Cl6 1 0.27958200 0.36692800 0.36405900 1 Cl Cl7 1 0.72041800 0.63307200 0.63594100 1 Cl Cl8 1 0.11001100 0.74180200 0.47007200 1 Cl Cl9 1 0.88998900 0.25819800 0.52992800 1 Cl Cl10 1 0.72407500 0.49660300 0.28428400 1 Cl Cl11 1 0.27592500 0.50339700 0.71571600 1 Cl Cl12 1 0.00863200 0.94271400 0.27344500 1 Cl Cl13 1 0.99136800 0.05728600 0.72655500 1 Cl Cl14 1 0.09996700 0.60099100 0.17213800 1 Cl Cl15 1 0.90003300 0.39900900 0.82786200 1 Cl Cl16 1 0.61697200 0.69097100 0.08524000 1 Cl Cl17 1 0.38302800 0.30902900 0.91476000 1 Cl Cl18 1 0.62283200 0.84348900 0.38034900 1 Cl Cl19 1 0.37716800 0.15651100 0.61965100 1 Cl Cl20 1 0.02748000 0.79201400 0.93299600 1 Cl Cl21 1 0.97252000 0.20798600 0.06700400 1 " 29711,mp-29711,False,0.0,-0.44776187333333295,1999,"# generated using pymatgen data_Tl2Te3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47172208 _cell_length_b 7.47172208 _cell_length_c 8.18005662 _cell_angle_alpha 76.15258393 _cell_angle_beta 76.15258393 _cell_angle_gamma 52.93396171 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2Te3 _chemical_formula_sum 'Tl4 Te6' _cell_volume 351.12696712 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.76461500 0.45161400 0.55072000 1 Tl Tl1 1 0.54838600 0.23538500 0.94928000 1 Tl Tl2 1 0.23538500 0.54838600 0.44928000 1 Tl Tl3 1 0.45161400 0.76461500 0.05072000 1 Te Te4 1 0.96620200 0.67706900 0.07300200 1 Te Te5 1 0.32293100 0.03379800 0.42699800 1 Te Te6 1 0.03379800 0.32293100 0.92699800 1 Te Te7 1 0.67706900 0.96620200 0.57300200 1 Te Te8 1 0.86353200 0.13646800 0.25000000 1 Te Te9 1 0.13646800 0.86353200 0.75000000 1 " 21538,mp-21538,False,0.016611867187500184,-0.5011809990625,1999,"# generated using pymatgen data_Ba5Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60331800 _cell_length_b 8.60331800 _cell_length_c 16.82546300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Ge3 _chemical_formula_sum 'Ba20 Ge12' _cell_volume 1245.37165116 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66736800 0.69360500 0.89163500 1 Ba Ba1 1 0.80639500 0.16736800 0.89163500 1 Ba Ba2 1 0.19360500 0.83263200 0.89163500 1 Ba Ba3 1 0.16736800 0.80639500 0.60836500 1 Ba Ba4 1 0.83263200 0.19360500 0.60836500 1 Ba Ba5 1 0.33263200 0.30639500 0.89163500 1 Ba Ba6 1 0.69360500 0.66736800 0.60836500 1 Ba Ba7 1 0.30639500 0.33263200 0.60836500 1 Ba Ba8 1 0.19360500 0.16736800 0.39163500 1 Ba Ba9 1 0.80639500 0.83263200 0.39163500 1 Ba Ba10 1 0.16736800 0.19360500 0.10836500 1 Ba Ba11 1 0.66736800 0.30639500 0.39163500 1 Ba Ba12 1 0.33263200 0.69360500 0.39163500 1 Ba Ba13 1 0.30639500 0.66736800 0.10836500 1 Ba Ba14 1 0.69360500 0.33263200 0.10836500 1 Ba Ba15 1 0.83263200 0.80639500 0.10836500 1 Ba Ba16 1 0.50000000 0.00000000 0.72203200 1 Ba Ba17 1 0.00000000 0.50000000 0.77796800 1 Ba Ba18 1 0.00000000 0.50000000 0.27796800 1 Ba Ba19 1 0.50000000 0.00000000 0.22203200 1 Ge Ge20 1 0.60761900 0.39238100 0.75000000 1 Ge Ge21 1 0.10761900 0.10761900 0.75000000 1 Ge Ge22 1 0.89238100 0.89238100 0.75000000 1 Ge Ge23 1 0.39238100 0.60761900 0.75000000 1 Ge Ge24 1 0.89238100 0.10761900 0.25000000 1 Ge Ge25 1 0.39238100 0.39238100 0.25000000 1 Ge Ge26 1 0.60761900 0.60761900 0.25000000 1 Ge Ge27 1 0.10761900 0.89238100 0.25000000 1 Ge Ge28 1 0.50000000 0.00000000 0.51018300 1 Ge Ge29 1 0.00000000 0.50000000 0.98981700 1 Ge Ge30 1 0.00000000 0.50000000 0.48981700 1 Ge Ge31 1 0.50000000 0.00000000 0.01018300 1 " 29592,mp-29592,False,0.017371488272710955,-1.1200678366666663,1999,"# generated using pymatgen data_RePCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21133700 _cell_length_b 9.35417040 _cell_length_c 9.87288715 _cell_angle_alpha 102.10553506 _cell_angle_beta 96.70293904 _cell_angle_gamma 94.79377460 _symmetry_Int_Tables_number 1 _chemical_formula_structural RePCl9 _chemical_formula_sum 'Re2 P2 Cl18' _cell_volume 642.70995788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.60862900 0.63026800 0.66797300 1 Re Re1 1 0.39137100 0.36973200 0.33202700 1 P P2 1 0.05103100 0.19036800 0.77959300 1 P P3 1 0.94896900 0.80963200 0.22040700 1 Cl Cl4 1 0.37157700 0.57078300 0.22297500 1 Cl Cl5 1 0.62842300 0.42921700 0.77702500 1 Cl Cl6 1 0.42110800 0.17190400 0.44249900 1 Cl Cl7 1 0.57889200 0.82809600 0.55750100 1 Cl Cl8 1 0.07963100 0.28502400 0.24567100 1 Cl Cl9 1 0.92036900 0.71497600 0.75432900 1 Cl Cl10 1 0.51594000 0.23967600 0.14185000 1 Cl Cl11 1 0.48406000 0.76032400 0.85815000 1 Cl Cl12 1 0.29421800 0.51750700 0.54592700 1 Cl Cl13 1 0.70578200 0.48249300 0.45407300 1 Cl Cl14 1 0.83894200 0.61636600 0.11109600 1 Cl Cl15 1 0.16105800 0.38363400 0.88890400 1 Cl Cl16 1 0.94609600 0.20311000 0.59137100 1 Cl Cl17 1 0.05390400 0.79689000 0.40862900 1 Cl Cl18 1 0.24640000 0.05543100 0.76777800 1 Cl Cl19 1 0.75360000 0.94456900 0.23222200 1 Cl Cl20 1 0.85058300 0.11296600 0.87160300 1 Cl Cl21 1 0.14941700 0.88703400 0.12839700 1 " 29595,mp-29595,False,0.06973422458333367,-1.5004486577083327,1999,"# generated using pymatgen data_CeBN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41872400 _cell_length_b 6.79649540 _cell_length_c 7.70279414 _cell_angle_alpha 106.55512823 _cell_angle_beta 90.18766893 _cell_angle_gamma 115.64397287 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeBN2 _chemical_formula_sum 'Ce6 B6 N12' _cell_volume 287.24348698 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.53678800 0.77877400 0.06618700 1 Ce Ce1 1 0.46321200 0.22122600 0.93381300 1 Ce Ce2 1 0.46504600 0.21764400 0.42429900 1 Ce Ce3 1 0.53495400 0.78235600 0.57570100 1 Ce Ce4 1 0.95329400 0.64843900 0.29431200 1 Ce Ce5 1 0.04670600 0.35156100 0.70568800 1 B B6 1 0.89927700 0.20523300 0.33165200 1 B B7 1 0.09922100 0.78379200 0.98787400 1 B B8 1 0.90077900 0.21620800 0.01212600 1 B B9 1 0.10072300 0.79476700 0.66834800 1 B B10 1 0.27776100 0.42922600 0.23053800 1 B B11 1 0.72223900 0.57077400 0.76946200 1 N N12 1 0.15433300 0.36824900 0.04495100 1 N N13 1 0.84566700 0.63175100 0.95504900 1 N N14 1 0.23129400 0.79885000 0.83024200 1 N N15 1 0.76306300 0.05370000 0.43126300 1 N N16 1 0.23693700 0.94630000 0.56873700 1 N N17 1 0.76870600 0.20115000 0.16975800 1 N N18 1 0.46786400 0.48245400 0.74723000 1 N N19 1 0.53213600 0.51754600 0.25277000 1 N N20 1 0.76397100 0.08348600 0.83390100 1 N N21 1 0.23602900 0.91651400 0.16609900 1 N N22 1 0.15100400 0.36953200 0.38438100 1 N N23 1 0.84899600 0.63046800 0.61561900 1 " 29596,mp-29596,False,0.0,-1.1649259075,1999,"# generated using pymatgen data_Ca3AlN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13890900 _cell_length_b 6.90248100 _cell_length_c 9.85525371 _cell_angle_alpha 86.21075050 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3AlN3 _chemical_formula_sum 'Ca12 Al4 N12' _cell_volume 416.69066193 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.78198600 0.64591400 0.30579600 1 Ca Ca1 1 0.28198600 0.35408600 0.19420400 1 Ca Ca2 1 0.21801400 0.35408600 0.69420400 1 Ca Ca3 1 0.71801400 0.64591400 0.80579600 1 Ca Ca4 1 0.79372400 0.37146300 0.07635000 1 Ca Ca5 1 0.29372400 0.62853700 0.42365000 1 Ca Ca6 1 0.20627600 0.62853700 0.92365000 1 Ca Ca7 1 0.70627600 0.37146300 0.57635000 1 Ca Ca8 1 0.64117200 0.07712700 0.34953200 1 Ca Ca9 1 0.14117200 0.92287300 0.15046800 1 Ca Ca10 1 0.35882800 0.92287300 0.65046800 1 Ca Ca11 1 0.85882800 0.07712700 0.84953200 1 Al Al12 1 0.90887400 0.83981900 0.56030200 1 Al Al13 1 0.40887400 0.16018100 0.93969800 1 Al Al14 1 0.09112600 0.16018100 0.43969800 1 Al Al15 1 0.59112600 0.83981900 0.06030200 1 N N16 1 0.56834500 0.33898800 0.82301900 1 N N17 1 0.06834500 0.66101200 0.67698100 1 N N18 1 0.43165500 0.66101200 0.17698100 1 N N19 1 0.93165500 0.33898800 0.32301900 1 N N20 1 0.62337200 0.74072500 0.52887300 1 N N21 1 0.12337200 0.25927500 0.97112700 1 N N22 1 0.37662800 0.25927500 0.47112700 1 N N23 1 0.87662800 0.74072500 0.02887300 1 N N24 1 0.53784800 0.10393000 0.11765900 1 N N25 1 0.03784800 0.89607000 0.38234100 1 N N26 1 0.46215200 0.89607000 0.88234100 1 N N27 1 0.96215200 0.10393000 0.61765900 1 " 29597,mp-29597,False,0.002081235937499315,-1.5581409168749996,1999,"# generated using pymatgen data_LaBN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64884600 _cell_length_b 6.94939272 _cell_length_c 7.82097506 _cell_angle_alpha 105.90805716 _cell_angle_beta 90.58451540 _cell_angle_gamma 116.14807142 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBN2 _chemical_formula_sum 'La6 B6 N12' _cell_volume 308.35265616 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.53841500 0.78521900 0.06219200 1 La La1 1 0.46158500 0.21478100 0.93780800 1 La La2 1 0.46847100 0.21765300 0.42181600 1 La La3 1 0.53152900 0.78234700 0.57818400 1 La La4 1 0.94210400 0.66574000 0.29837200 1 La La5 1 0.05789600 0.33426000 0.70162800 1 B B6 1 0.89831000 0.21024900 0.32779000 1 B B7 1 0.10171000 0.77742600 0.98565300 1 B B8 1 0.89829000 0.22257400 0.01434700 1 B B9 1 0.10169000 0.78975100 0.67221000 1 B B10 1 0.26635100 0.41869900 0.22542800 1 B B11 1 0.73364900 0.58130100 0.77457200 1 N N12 1 0.14682400 0.35841800 0.04311700 1 N N13 1 0.85317600 0.64158200 0.95688300 1 N N14 1 0.22748600 0.78265400 0.82803500 1 N N15 1 0.76524300 0.05360300 0.42142400 1 N N16 1 0.23475700 0.94639700 0.57857600 1 N N17 1 0.77251400 0.21734600 0.17196500 1 N N18 1 0.48635700 0.48241200 0.74864500 1 N N19 1 0.51364300 0.51758800 0.25135500 1 N N20 1 0.76060000 0.09039300 0.83990800 1 N N21 1 0.23940000 0.90960700 0.16009200 1 N N22 1 0.14489300 0.36702500 0.37855700 1 N N23 1 0.85510700 0.63297500 0.62144300 1 " 29598,mp-29598,False,0.0,-0.6689503099904215,1999,"# generated using pymatgen data_NaP4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56165133 _cell_length_b 7.56165133 _cell_length_c 5.18245496 _cell_angle_alpha 79.76830327 _cell_angle_beta 79.76830327 _cell_angle_gamma 69.33807291 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaP4N7 _chemical_formula_sum 'Na2 P8 N14' _cell_volume 270.72155338 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.79359500 0.20640500 0.25000000 1 Na Na1 1 0.20640500 0.79359500 0.75000000 1 P P2 1 0.29553700 0.45961900 0.28732600 1 P P3 1 0.54038100 0.70446300 0.21267400 1 P P4 1 0.09668000 0.25050100 0.69706900 1 P P5 1 0.74949900 0.90332000 0.80293100 1 P P6 1 0.90332000 0.74949900 0.30293100 1 P P7 1 0.25050100 0.09668000 0.19706900 1 P P8 1 0.45961900 0.29553700 0.78732600 1 P P9 1 0.70446300 0.54038100 0.71267400 1 N N10 1 0.26847700 0.36386500 0.60808200 1 N N11 1 0.63613500 0.73152300 0.89191800 1 N N12 1 0.73152300 0.63613500 0.39191800 1 N N13 1 0.36386500 0.26847700 0.10808200 1 N N14 1 0.89473000 0.39205900 0.80835600 1 N N15 1 0.60794100 0.10527000 0.69164400 1 N N16 1 0.10527000 0.60794100 0.19164400 1 N N17 1 0.39205900 0.89473000 0.30835600 1 N N18 1 0.91654400 0.82100800 0.57082700 1 N N19 1 0.17899200 0.08345600 0.92917300 1 N N20 1 0.47676800 0.52323200 0.25000000 1 N N21 1 0.52323200 0.47676800 0.75000000 1 N N22 1 0.82100800 0.91654400 0.07082700 1 N N23 1 0.08345600 0.17899200 0.42917300 1 " 29602,mp-29602,False,0.0,-1.22639238225,1999,"# generated using pymatgen data_K2ZrTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.36595600 _cell_length_b 7.01039500 _cell_length_c 9.31569576 _cell_angle_alpha 73.99331842 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZrTe3 _chemical_formula_sum 'K8 Zr4 Te12' _cell_volume 901.81909897 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.96368700 0.66327100 0.65568800 1 K K1 1 0.46368700 0.83672900 0.34431200 1 K K2 1 0.03631300 0.33672900 0.34431200 1 K K3 1 0.53631300 0.16327100 0.65568800 1 K K4 1 0.86277300 0.05801000 0.89824600 1 K K5 1 0.36277300 0.44199000 0.10175400 1 K K6 1 0.13722700 0.94199000 0.10175400 1 K K7 1 0.63722700 0.55801000 0.89824600 1 Zr Zr8 1 0.74933100 0.69076100 0.29263200 1 Zr Zr9 1 0.24933100 0.80923900 0.70736800 1 Zr Zr10 1 0.25066900 0.30923900 0.70736800 1 Zr Zr11 1 0.75066900 0.19076100 0.29263200 1 Te Te12 1 0.91519400 0.92720500 0.27378600 1 Te Te13 1 0.41519400 0.57279500 0.72621400 1 Te Te14 1 0.08480600 0.07279500 0.72621400 1 Te Te15 1 0.58480600 0.42720500 0.27378600 1 Te Te16 1 0.81207600 0.33478200 0.53470900 1 Te Te17 1 0.31207600 0.16521800 0.46529100 1 Te Te18 1 0.18792400 0.66521800 0.46529100 1 Te Te19 1 0.68792400 0.83478200 0.53470900 1 Te Te20 1 0.84921200 0.50105700 0.07826900 1 Te Te21 1 0.34921200 0.99894300 0.92173100 1 Te Te22 1 0.15078800 0.49894300 0.92173100 1 Te Te23 1 0.65078800 0.00105700 0.07826900 1 " 29603,mp-29603,False,0.0,-1.231148713333333,1999,"# generated using pymatgen data_Rb2ZrTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.57732400 _cell_length_b 6.99717600 _cell_length_c 9.97171176 _cell_angle_alpha 71.99729577 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2ZrTe3 _chemical_formula_sum 'Rb8 Zr4 Te12' _cell_volume 967.31959588 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.95459000 0.67798800 0.64815600 1 Rb Rb1 1 0.45459000 0.82201200 0.35184400 1 Rb Rb2 1 0.04541000 0.32201200 0.35184400 1 Rb Rb3 1 0.54541000 0.17798800 0.64815600 1 Rb Rb4 1 0.86461500 0.07972900 0.90547800 1 Rb Rb5 1 0.36461500 0.42027100 0.09452200 1 Rb Rb6 1 0.13538500 0.92027100 0.09452200 1 Rb Rb7 1 0.63538500 0.57972900 0.90547800 1 Zr Zr8 1 0.74834800 0.67055300 0.29664400 1 Zr Zr9 1 0.24834800 0.82944700 0.70335600 1 Zr Zr10 1 0.25165200 0.32944700 0.70335600 1 Zr Zr11 1 0.75165200 0.17055300 0.29664400 1 Te Te12 1 0.91201300 0.91037100 0.27337100 1 Te Te13 1 0.41201300 0.58962900 0.72662900 1 Te Te14 1 0.08798700 0.08962900 0.72662900 1 Te Te15 1 0.58798700 0.41037100 0.27337100 1 Te Te16 1 0.81171200 0.30102800 0.52659800 1 Te Te17 1 0.31171200 0.19897200 0.47340200 1 Te Te18 1 0.18828800 0.69897200 0.47340200 1 Te Te19 1 0.68828800 0.80102800 0.52659800 1 Te Te20 1 0.84912100 0.49321400 0.09496100 1 Te Te21 1 0.34912100 0.00678600 0.90503900 1 Te Te22 1 0.15087900 0.50678600 0.90503900 1 Te Te23 1 0.65087900 0.99321400 0.09496100 1 " 680067,mp-680067,False,0.8953149674499974,-0.2492093396458337,1999,"# generated using pymatgen data_Ag2CSNClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.06671590 _cell_length_b 8.06671590 _cell_length_c 18.42438550 _cell_angle_alpha 70.92649068 _cell_angle_beta 70.92649068 _cell_angle_gamma 34.70089613 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2CSNClO4 _chemical_formula_sum 'Ag8 C4 S4 N4 Cl4 O16' _cell_volume 641.28447614 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.85848300 0.40843200 0.86802900 1 Ag Ag1 1 0.59156800 0.14151700 0.63197100 1 Ag Ag2 1 0.40843200 0.85848300 0.36802900 1 Ag Ag3 1 0.14151700 0.59156800 0.13197100 1 Ag Ag4 1 0.50000000 0.00000000 0.50000000 1 Ag Ag5 1 0.21497000 0.78503000 0.75000000 1 Ag Ag6 1 0.78503000 0.21497000 0.25000000 1 Ag Ag7 1 0.00000000 0.50000000 0.00000000 1 C C8 1 0.78934400 0.26983900 0.06611000 1 C C9 1 0.73016100 0.21065600 0.43389000 1 C C10 1 0.21065600 0.73016100 0.93389000 1 C C11 1 0.26983900 0.78934400 0.56611000 1 S S12 1 0.30007600 0.83448700 0.85810600 1 S S13 1 0.83448700 0.30007600 0.35810600 1 S S14 1 0.16551300 0.69992400 0.64189400 1 S S15 1 0.69992400 0.16551300 0.14189400 1 N N16 1 0.85172000 0.34431200 0.01158000 1 N N17 1 0.34431200 0.85172000 0.51158000 1 N N18 1 0.65568800 0.14828000 0.48842000 1 N N19 1 0.14828000 0.65568800 0.98842000 1 Cl Cl20 1 0.86956100 0.49232500 0.65719500 1 Cl Cl21 1 0.50767500 0.13043900 0.84280500 1 Cl Cl22 1 0.13043900 0.50767500 0.34280500 1 Cl Cl23 1 0.49232500 0.86956100 0.15719500 1 O O24 1 0.54927800 0.97280600 0.91895800 1 O O25 1 0.33282500 0.83478300 0.17050300 1 O O26 1 0.45072200 0.02719400 0.08104200 1 O O27 1 0.57510200 0.80948700 0.65970500 1 O O28 1 0.42489800 0.19051300 0.34029500 1 O O29 1 0.97229300 0.60764100 0.28289900 1 O O30 1 0.02770700 0.39235900 0.71710100 1 O O31 1 0.83478300 0.33282500 0.67050300 1 O O32 1 0.02719400 0.45072200 0.58104200 1 O O33 1 0.80948700 0.57510200 0.15970500 1 O O34 1 0.60764100 0.97229300 0.78289900 1 O O35 1 0.39235900 0.02770700 0.21710100 1 O O36 1 0.66717500 0.16521700 0.82949700 1 O O37 1 0.16521700 0.66717500 0.32949700 1 O O38 1 0.97280600 0.54927800 0.41895800 1 O O39 1 0.19051300 0.42489800 0.84029500 1 " 29679,mp-29679,False,0.02918422633333373,-0.6510573556666668,1999,"# generated using pymatgen data_Hg2PCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03520837 _cell_length_b 6.03520837 _cell_length_c 7.74659249 _cell_angle_alpha 70.76380115 _cell_angle_beta 70.76380115 _cell_angle_gamma 85.15093543 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2PCl2 _chemical_formula_sum 'Hg4 P2 Cl4' _cell_volume 251.44125404 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.50000000 0.00000000 0.00000000 1 Hg Hg1 1 0.00000000 0.50000000 0.00000000 1 Hg Hg2 1 0.70665700 0.70665700 0.57162600 1 Hg Hg3 1 0.29334300 0.29334300 0.42837400 1 P P4 1 0.63814100 0.63814100 0.91574500 1 P P5 1 0.36185900 0.36185900 0.08425500 1 Cl Cl6 1 0.72261600 0.27738400 0.50000000 1 Cl Cl7 1 0.27738400 0.72261600 0.50000000 1 Cl Cl8 1 0.10755000 0.10755000 0.77883100 1 Cl Cl9 1 0.89245000 0.89245000 0.22116900 1 " 679983,mp-679983,False,0.007183700694457507,-0.6653935926053643,1999,"# generated using pymatgen data_CsP4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75753900 _cell_length_b 10.09545600 _cell_length_c 12.54691600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsP4N7 _chemical_formula_sum 'Cs4 P16 N28' _cell_volume 602.62242376 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.72607800 0.85669700 0.25000000 1 Cs Cs1 1 0.77392200 0.35669700 0.25000000 1 Cs Cs2 1 0.27392200 0.14330300 0.75000000 1 Cs Cs3 1 0.22607800 0.64330300 0.75000000 1 P P4 1 0.21583900 0.58843800 0.12925600 1 P P5 1 0.28416100 0.08843800 0.37074400 1 P P6 1 0.78416100 0.41156200 0.62925600 1 P P7 1 0.71583900 0.91156200 0.87074400 1 P P8 1 0.78416100 0.41156200 0.87074400 1 P P9 1 0.71583900 0.91156200 0.62925600 1 P P10 1 0.21583900 0.58843800 0.37074400 1 P P11 1 0.28416100 0.08843800 0.12925600 1 P P12 1 0.22741300 0.84159300 0.99946700 1 P P13 1 0.27258700 0.34159300 0.50053300 1 P P14 1 0.77258700 0.15840700 0.49946700 1 P P15 1 0.72741300 0.65840700 0.00053300 1 P P16 1 0.77258700 0.15840700 0.00053300 1 P P17 1 0.72741300 0.65840700 0.49946700 1 P P18 1 0.22741300 0.84159300 0.50053300 1 P P19 1 0.27258700 0.34159300 0.99946700 1 N N20 1 0.29680400 0.61981700 0.25000000 1 N N21 1 0.20319600 0.11981700 0.25000000 1 N N22 1 0.70319600 0.38018300 0.75000000 1 N N23 1 0.79680400 0.88018300 0.75000000 1 N N24 1 0.89081800 0.62033300 0.10618900 1 N N25 1 0.60918200 0.12033300 0.39381100 1 N N26 1 0.10918200 0.37966700 0.60618900 1 N N27 1 0.39081800 0.87966700 0.89381100 1 N N28 1 0.10918200 0.37966700 0.89381100 1 N N29 1 0.39081800 0.87966700 0.60618900 1 N N30 1 0.89081800 0.62033300 0.39381100 1 N N31 1 0.60918200 0.12033300 0.10618900 1 N N32 1 0.18938500 0.94117400 0.09603000 1 N N33 1 0.31061500 0.44117400 0.40397000 1 N N34 1 0.81061500 0.05882600 0.59603000 1 N N35 1 0.68938500 0.55882600 0.90397000 1 N N36 1 0.81061500 0.05882600 0.90397000 1 N N37 1 0.68938500 0.55882600 0.59603000 1 N N38 1 0.18938500 0.94117400 0.40397000 1 N N39 1 0.31061500 0.44117400 0.09603000 1 N N40 1 0.39120700 0.70008900 0.04493700 1 N N41 1 0.10879300 0.20008900 0.45506300 1 N N42 1 0.60879300 0.29991100 0.54493700 1 N N43 1 0.89120700 0.79991100 0.95506300 1 N N44 1 0.60879300 0.29991100 0.95506300 1 N N45 1 0.89120700 0.79991100 0.54493700 1 N N46 1 0.39120700 0.70008900 0.45506300 1 N N47 1 0.10879300 0.20008900 0.04493700 1 " 29680,mp-29680,False,0.0,-2.4075532985294115,1999,"# generated using pymatgen data_Ta2Bi4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65870100 _cell_length_b 7.73185072 _cell_length_c 10.05372972 _cell_angle_alpha 101.03008950 _cell_angle_beta 90.38265365 _cell_angle_gamma 89.95195865 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Bi4O11 _chemical_formula_sum 'Ta4 Bi8 O22' _cell_volume 508.03382902 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.91470000 0.70355300 0.81372900 1 Ta Ta1 1 0.08530000 0.29644700 0.18627100 1 Ta Ta2 1 0.91090800 0.20268700 0.80985800 1 Ta Ta3 1 0.08909200 0.79731300 0.19014200 1 Bi Bi4 1 0.76116400 0.37251900 0.47883500 1 Bi Bi5 1 0.23883600 0.62748100 0.52116500 1 Bi Bi6 1 0.75258500 0.87173000 0.47842100 1 Bi Bi7 1 0.24741500 0.12827000 0.52157900 1 Bi Bi8 1 0.43814800 0.95243200 0.81569900 1 Bi Bi9 1 0.56185200 0.04756800 0.18430100 1 Bi Bi10 1 0.38686400 0.45467800 0.82943600 1 Bi Bi11 1 0.61313600 0.54532200 0.17056400 1 O O12 1 0.21790300 0.72839300 0.76338100 1 O O13 1 0.78209700 0.27160700 0.23661900 1 O O14 1 0.63134500 0.66004800 0.83389900 1 O O15 1 0.36865500 0.33995200 0.16610100 1 O O16 1 0.63061200 0.25603400 0.84776500 1 O O17 1 0.36938800 0.74396600 0.15223500 1 O O18 1 0.88977600 0.16892800 0.60434200 1 O O19 1 0.11022400 0.83107200 0.39565800 1 O O20 1 0.21526200 0.14903300 0.76290700 1 O O21 1 0.78473800 0.85096700 0.23709300 1 O O22 1 0.90750500 0.63753100 0.60010300 1 O O23 1 0.09249500 0.36246900 0.39989700 1 O O24 1 0.02048400 0.54680700 0.18630800 1 O O25 1 0.97951600 0.45319300 0.81369200 1 O O26 1 0.99640900 0.78077900 0.00036400 1 O O27 1 0.00359100 0.21922100 0.99963600 1 O O28 1 0.58881700 0.60762100 0.38604900 1 O O29 1 0.41118300 0.39237900 0.61395100 1 O O30 1 0.15964400 0.05311500 0.21045200 1 O O31 1 0.84035600 0.94688500 0.78954800 1 O O32 1 0.54365600 0.09354700 0.39790300 1 O O33 1 0.45634400 0.90645300 0.60209700 1 " 29683,mp-29683,False,0.039519318416664895,-1.9113767338888892,1999,"# generated using pymatgen data_Sr2Ru3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35184060 _cell_length_b 6.35184060 _cell_length_c 6.66170619 _cell_angle_alpha 78.65280570 _cell_angle_beta 78.65280570 _cell_angle_gamma 52.24742586 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Ru3O10 _chemical_formula_sum 'Sr2 Ru3 O10' _cell_volume 207.34279230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.67764400 0.67764400 0.83678400 1 Sr Sr1 1 0.32235600 0.32235600 0.16321600 1 Ru Ru2 1 0.22799000 0.77201000 0.50000000 1 Ru Ru3 1 0.77201000 0.22799000 0.50000000 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 O O5 1 0.86539800 0.86539800 0.55380200 1 O O6 1 0.13460200 0.13460200 0.44619800 1 O O7 1 0.38939100 0.38939100 0.53106600 1 O O8 1 0.61060900 0.61060900 0.46893400 1 O O9 1 0.16984400 0.16984400 0.93981000 1 O O10 1 0.75533600 0.24518500 0.20442600 1 O O11 1 0.75481500 0.24466400 0.79557400 1 O O12 1 0.24466400 0.75481500 0.79557400 1 O O13 1 0.24518500 0.75533600 0.20442600 1 O O14 1 0.83015600 0.83015600 0.06019000 1 " 29684,mp-29684,False,0.0,-1.3618916236111107,1999,"# generated using pymatgen data_La5Sb3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.67083630 _cell_length_b 9.67083630 _cell_length_c 6.80231200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000206 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Sb3Br _chemical_formula_sum 'La10 Sb6 Br2' _cell_volume 550.95386557 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.27466200 0.00000000 0.25000000 1 La La1 1 0.00000000 0.72533800 0.75000000 1 La La2 1 0.72533800 0.72533800 0.25000000 1 La La3 1 0.27466200 0.27466200 0.75000000 1 La La4 1 0.72533800 0.00000000 0.75000000 1 La La5 1 0.00000000 0.27466200 0.25000000 1 La La6 1 0.66666700 0.33333300 0.50000000 1 La La7 1 0.33333300 0.66666700 0.00000000 1 La La8 1 0.33333300 0.66666700 0.50000000 1 La La9 1 0.66666700 0.33333300 0.00000000 1 Sb Sb10 1 0.61699900 0.61699900 0.75000000 1 Sb Sb11 1 0.00000000 0.61699900 0.25000000 1 Sb Sb12 1 0.61699900 0.00000000 0.25000000 1 Sb Sb13 1 0.38300100 0.00000000 0.75000000 1 Sb Sb14 1 0.00000000 0.38300100 0.75000000 1 Sb Sb15 1 0.38300100 0.38300100 0.25000000 1 Br Br16 1 0.00000000 0.00000000 0.50000000 1 Br Br17 1 0.00000000 0.00000000 0.00000000 1 " 29685,mp-29685,False,0.00016958777777764666,-0.46024879754050946,1999,"# generated using pymatgen data_RbAg5Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09085600 _cell_length_b 6.09085600 _cell_length_c 11.48144900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAg5Se3 _chemical_formula_sum 'Rb2 Ag10 Se6' _cell_volume 425.94484358 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.50000000 0.50000000 1 Rb Rb1 1 0.50000000 0.00000000 0.50000000 1 Ag Ag2 1 0.79788100 0.29788100 0.81139500 1 Ag Ag3 1 0.29788100 0.79788100 0.18860500 1 Ag Ag4 1 0.70211900 0.79788100 0.81139500 1 Ag Ag5 1 0.79788100 0.70211900 0.18860500 1 Ag Ag6 1 0.50000000 0.50000000 0.00000000 1 Ag Ag7 1 0.20211900 0.29788100 0.18860500 1 Ag Ag8 1 0.00000000 0.00000000 0.00000000 1 Ag Ag9 1 0.29788100 0.20211900 0.81139500 1 Ag Ag10 1 0.70211900 0.20211900 0.18860500 1 Ag Ag11 1 0.20211900 0.70211900 0.81139500 1 Se Se12 1 0.50000000 0.50000000 0.32452400 1 Se Se13 1 0.00000000 0.00000000 0.67547600 1 Se Se14 1 0.00000000 0.50000000 0.00000000 1 Se Se15 1 0.50000000 0.50000000 0.67547600 1 Se Se16 1 0.00000000 0.00000000 0.32452400 1 Se Se17 1 0.50000000 0.00000000 0.00000000 1 " 21559,mp-21559,False,0.00810330380952351,-0.7856465983333342,1999,"# generated using pymatgen data_Zr2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85583900 _cell_length_b 10.77049600 _cell_length_c 20.11477800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Te _chemical_formula_sum 'Zr24 Te12' _cell_volume 835.35262035 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.25000000 0.60933800 0.98464700 1 Zr Zr1 1 0.75000000 0.39066200 0.01535300 1 Zr Zr2 1 0.75000000 0.10933800 0.51535300 1 Zr Zr3 1 0.25000000 0.89066200 0.48464700 1 Zr Zr4 1 0.25000000 0.07779500 0.64566800 1 Zr Zr5 1 0.75000000 0.92220500 0.35433200 1 Zr Zr6 1 0.75000000 0.57779500 0.85433200 1 Zr Zr7 1 0.25000000 0.42220500 0.14566800 1 Zr Zr8 1 0.25000000 0.38825500 0.53302900 1 Zr Zr9 1 0.75000000 0.61174500 0.46697100 1 Zr Zr10 1 0.75000000 0.88825500 0.96697100 1 Zr Zr11 1 0.25000000 0.11174500 0.03302900 1 Zr Zr12 1 0.25000000 0.14666200 0.39586600 1 Zr Zr13 1 0.75000000 0.85333800 0.60413400 1 Zr Zr14 1 0.75000000 0.64666200 0.10413400 1 Zr Zr15 1 0.25000000 0.35333800 0.89586600 1 Zr Zr16 1 0.25000000 0.45762100 0.34136500 1 Zr Zr17 1 0.75000000 0.54237900 0.65863500 1 Zr Zr18 1 0.75000000 0.95762100 0.15863500 1 Zr Zr19 1 0.25000000 0.04237900 0.84136500 1 Zr Zr20 1 0.25000000 0.75238700 0.22431400 1 Zr Zr21 1 0.75000000 0.24761300 0.77568600 1 Zr Zr22 1 0.75000000 0.25238700 0.27568600 1 Zr Zr23 1 0.25000000 0.74761300 0.72431400 1 Te Te24 1 0.25000000 0.46194200 0.76021500 1 Te Te25 1 0.75000000 0.53805800 0.23978500 1 Te Te26 1 0.75000000 0.96194200 0.73978500 1 Te Te27 1 0.25000000 0.03805800 0.26021500 1 Te Te28 1 0.25000000 0.78074600 0.86916400 1 Te Te29 1 0.75000000 0.21925400 0.13083600 1 Te Te30 1 0.75000000 0.28074600 0.63083600 1 Te Te31 1 0.25000000 0.71925400 0.36916400 1 Te Te32 1 0.25000000 0.66126300 0.57277600 1 Te Te33 1 0.75000000 0.33873700 0.42722400 1 Te Te34 1 0.75000000 0.16126300 0.92722400 1 Te Te35 1 0.25000000 0.83873700 0.07277600 1 " 29692,mp-29692,False,0.0,-0.9972077983958337,1999,"# generated using pymatgen data_K2TeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.30436600 _cell_length_b 6.48703300 _cell_length_c 14.82337753 _cell_angle_alpha 65.06279203 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TeS3 _chemical_formula_sum 'K8 Te4 S12' _cell_volume 811.29238243 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.11235900 0.00703900 0.74690300 1 K K1 1 0.38764100 0.00703900 0.24690300 1 K K2 1 0.88764100 0.99296100 0.25309700 1 K K3 1 0.61235900 0.99296100 0.75309700 1 K K4 1 0.36883600 0.66291800 0.58410700 1 K K5 1 0.86883600 0.33708200 0.91589300 1 K K6 1 0.63116400 0.33708200 0.41589300 1 K K7 1 0.13116400 0.66291800 0.08410700 1 Te Te8 1 0.68217600 0.72068500 0.08079900 1 Te Te9 1 0.18217600 0.27931500 0.41920100 1 Te Te10 1 0.31782400 0.27931500 0.91920100 1 Te Te11 1 0.81782400 0.72068500 0.58079900 1 S S12 1 0.85744700 0.07262100 0.58920300 1 S S13 1 0.64255300 0.07262100 0.08920300 1 S S14 1 0.14255300 0.92737900 0.41079700 1 S S15 1 0.35744700 0.92737900 0.91079700 1 S S16 1 0.66337300 0.81455700 0.44062100 1 S S17 1 0.16337300 0.18544300 0.05937900 1 S S18 1 0.33662700 0.18544300 0.55937900 1 S S19 1 0.83662700 0.81455700 0.94062100 1 S S20 1 0.65932500 0.53011900 0.71732800 1 S S21 1 0.15932500 0.46988100 0.78267200 1 S S22 1 0.34067500 0.46988100 0.28267200 1 S S23 1 0.84067500 0.53011900 0.21732800 1 " 21551,mp-21551,False,0.0,-0.2628658270689651,1999,"# generated using pymatgen data_In2(Ni7B2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48099176 _cell_length_b 7.48099176 _cell_length_c 7.48099176 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2(Ni7B2)3 _chemical_formula_sum 'In2 Ni21 B6' _cell_volume 296.04827198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.25000000 0.25000000 0.25000000 1 In In1 1 0.75000000 0.75000000 0.75000000 1 Ni Ni2 1 0.84134900 0.38621700 0.38621700 1 Ni Ni3 1 0.15865100 0.61378300 0.61378300 1 Ni Ni4 1 0.61378300 0.61378300 0.61378300 1 Ni Ni5 1 0.61378300 0.61378300 0.15865100 1 Ni Ni6 1 0.38621700 0.84134900 0.38621700 1 Ni Ni7 1 0.66387900 0.33612100 0.00000000 1 Ni Ni8 1 0.00000000 0.33612100 0.66387900 1 Ni Ni9 1 0.38621700 0.38621700 0.38621700 1 Ni Ni10 1 0.00000000 0.00000000 0.33612100 1 Ni Ni11 1 0.00000000 0.00000000 0.66387900 1 Ni Ni12 1 0.00000000 0.33612100 0.00000000 1 Ni Ni13 1 0.66387900 0.00000000 0.33612100 1 Ni Ni14 1 0.33612100 0.00000000 0.00000000 1 Ni Ni15 1 0.00000000 0.66387900 0.00000000 1 Ni Ni16 1 0.33612100 0.00000000 0.66387900 1 Ni Ni17 1 0.00000000 0.66387900 0.33612100 1 Ni Ni18 1 0.33612100 0.66387900 0.00000000 1 Ni Ni19 1 0.61378300 0.15865100 0.61378300 1 Ni Ni20 1 0.00000000 0.00000000 0.00000000 1 Ni Ni21 1 0.66387900 0.00000000 0.00000000 1 Ni Ni22 1 0.38621700 0.38621700 0.84134900 1 B B23 1 0.72752100 0.72752100 0.27247900 1 B B24 1 0.72752100 0.27247900 0.72752100 1 B B25 1 0.27247900 0.72752100 0.72752100 1 B B26 1 0.27247900 0.27247900 0.72752100 1 B B27 1 0.27247900 0.72752100 0.27247900 1 B B28 1 0.72752100 0.27247900 0.27247900 1 " 29693,mp-29693,False,0.0,-1.7664117823611107,1999,"# generated using pymatgen data_Rb2AgCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54375700 _cell_length_b 9.38475900 _cell_length_c 18.21182300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2AgCl3 _chemical_formula_sum 'Rb8 Ag4 Cl12' _cell_volume 776.58972920 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.57844200 0.21349600 1 Rb Rb1 1 0.75000000 0.23944100 0.54322100 1 Rb Rb2 1 0.25000000 0.26055900 0.04322100 1 Rb Rb3 1 0.75000000 0.73944100 0.95677900 1 Rb Rb4 1 0.75000000 0.07844200 0.28650400 1 Rb Rb5 1 0.25000000 0.92155800 0.71349600 1 Rb Rb6 1 0.25000000 0.42155800 0.78650400 1 Rb Rb7 1 0.25000000 0.76055900 0.45677900 1 Ag Ag8 1 0.25000000 0.37722400 0.36853300 1 Ag Ag9 1 0.75000000 0.62277600 0.63146700 1 Ag Ag10 1 0.25000000 0.87722400 0.13146700 1 Ag Ag11 1 0.75000000 0.12277600 0.86853300 1 Cl Cl12 1 0.75000000 0.50537900 0.40152900 1 Cl Cl13 1 0.25000000 0.49462100 0.59847100 1 Cl Cl14 1 0.75000000 0.00537900 0.09847100 1 Cl Cl15 1 0.25000000 0.99462100 0.90152900 1 Cl Cl16 1 0.25000000 0.31696100 0.22751000 1 Cl Cl17 1 0.75000000 0.68303900 0.77249000 1 Cl Cl18 1 0.25000000 0.81696100 0.27249000 1 Cl Cl19 1 0.75000000 0.18303900 0.72751000 1 Cl Cl20 1 0.25000000 0.12355100 0.42718800 1 Cl Cl21 1 0.75000000 0.37644900 0.92718800 1 Cl Cl22 1 0.25000000 0.62355100 0.07281200 1 Cl Cl23 1 0.75000000 0.87644900 0.57281200 1 " 29694,mp-29694,False,0.0,-1.101276033416667,1999,"# generated using pymatgen data_KAuBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85680100 _cell_length_b 9.60952800 _cell_length_c 13.14638836 _cell_angle_alpha 82.29707284 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAuBr4 _chemical_formula_sum 'K4 Au4 Br16' _cell_volume 858.40719924 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55620700 0.21105200 0.81675300 1 K K1 1 0.94379300 0.21105200 0.31675300 1 K K2 1 0.44379300 0.78894800 0.18324700 1 K K3 1 0.05620700 0.78894800 0.68324700 1 Au Au4 1 0.50000000 0.50000000 0.50000000 1 Au Au5 1 0.00000000 0.50000000 0.00000000 1 Au Au6 1 0.50000000 0.00000000 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 Br Br8 1 0.23965800 0.66203600 0.42631400 1 Br Br9 1 0.26034200 0.66203600 0.92631400 1 Br Br10 1 0.76034200 0.33796400 0.57368600 1 Br Br11 1 0.73965800 0.33796400 0.07368600 1 Br Br12 1 0.70684200 0.87134500 0.95313800 1 Br Br13 1 0.20684200 0.12865500 0.54686200 1 Br Br14 1 0.29315800 0.12865500 0.04686200 1 Br Br15 1 0.79315800 0.87134500 0.45313800 1 Br Br16 1 0.05578000 0.09026700 0.81637500 1 Br Br17 1 0.55578000 0.90973300 0.68362500 1 Br Br18 1 0.94422000 0.90973300 0.18362500 1 Br Br19 1 0.44422000 0.09026700 0.31637500 1 Br Br20 1 0.84907100 0.50489600 0.82845500 1 Br Br21 1 0.34907100 0.49510400 0.67154500 1 Br Br22 1 0.15092900 0.49510400 0.17154500 1 Br Br23 1 0.65092900 0.50489600 0.32845500 1 " 29696,mp-29696,False,0.1064265209722226,-1.4298397218888894,1999,"# generated using pymatgen data_K4Sb2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36970359 _cell_length_b 6.36970359 _cell_length_c 14.58473400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999570 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Sb2O3 _chemical_formula_sum 'K8 Sb4 O6' _cell_volume 512.46901140 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.26687600 1 K K1 1 0.33333300 0.66666700 0.39354500 1 K K2 1 0.33333300 0.66666700 0.05514100 1 K K3 1 0.66666700 0.33333300 0.55514100 1 K K4 1 0.00000000 0.00000000 0.50282200 1 K K5 1 0.00000000 0.00000000 0.00282200 1 K K6 1 0.66666700 0.33333300 0.89354500 1 K K7 1 0.00000000 0.00000000 0.76687600 1 Sb Sb8 1 0.33333300 0.66666700 0.64008000 1 Sb Sb9 1 0.66666700 0.33333300 0.14008000 1 Sb Sb10 1 0.66666700 0.33333300 0.32967900 1 Sb Sb11 1 0.33333300 0.66666700 0.82967900 1 O O12 1 0.82199800 0.64399600 0.39008500 1 O O13 1 0.17800200 0.82199800 0.89008500 1 O O14 1 0.64399600 0.82199800 0.89008500 1 O O15 1 0.35600400 0.17800200 0.39008500 1 O O16 1 0.82199800 0.17800200 0.39008500 1 O O17 1 0.17800200 0.35600400 0.89008500 1 " 29699,mp-29699,False,0.0,-2.903543185833334,1999,"# generated using pymatgen data_TiNb3O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70675782 _cell_length_b 6.70675782 _cell_length_c 6.70675833 _cell_angle_alpha 73.36737243 _cell_angle_beta 73.36737243 _cell_angle_gamma 73.36737485 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNb3O6 _chemical_formula_sum 'Ti2 Nb6 O12' _cell_volume 270.01299130 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.27380900 0.27380900 0.27380900 1 Ti Ti1 1 0.72619100 0.72619100 0.72619100 1 Nb Nb2 1 0.94399000 0.11791700 0.70470000 1 Nb Nb3 1 0.70470000 0.94399000 0.11791700 1 Nb Nb4 1 0.11791700 0.70470000 0.94399000 1 Nb Nb5 1 0.05601000 0.88208300 0.29530000 1 Nb Nb6 1 0.29530000 0.05601000 0.88208300 1 Nb Nb7 1 0.88208300 0.29530000 0.05601000 1 O O8 1 0.17305100 0.57033400 0.25847100 1 O O9 1 0.25847100 0.17305100 0.57033400 1 O O10 1 0.57033400 0.25847100 0.17305100 1 O O11 1 0.82694900 0.42966600 0.74152900 1 O O12 1 0.74152900 0.82694900 0.42966600 1 O O13 1 0.42966600 0.74152900 0.82694900 1 O O14 1 0.64788500 0.03373200 0.79904200 1 O O15 1 0.79904200 0.64788500 0.03373200 1 O O16 1 0.96626800 0.20095800 0.35211500 1 O O17 1 0.20095800 0.35211500 0.96626800 1 O O18 1 0.35211500 0.96626800 0.20095800 1 O O19 1 0.03373200 0.79904200 0.64788500 1 " 29708,mp-29708,False,0.004573335666664846,-0.9548991476666662,1999,"# generated using pymatgen data_Hf(Te4Cl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32327200 _cell_length_b 9.00442768 _cell_length_c 16.99776138 _cell_angle_alpha 103.94775178 _cell_angle_beta 100.10607134 _cell_angle_gamma 93.66373519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(Te4Cl3)2 _chemical_formula_sum 'Hf2 Te16 Cl12' _cell_volume 1064.30318332 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.50000000 1 Hf Hf1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.54065700 0.71314600 0.59839600 1 Te Te3 1 0.23503800 0.66632000 0.67033800 1 Te Te4 1 0.76496200 0.33368000 0.32966200 1 Te Te5 1 0.20988600 0.44793100 0.22186900 1 Te Te6 1 0.54889600 0.27614500 0.17391100 1 Te Te7 1 0.45110400 0.72385500 0.82608900 1 Te Te8 1 0.64672400 0.42797300 0.60908200 1 Te Te9 1 0.35327600 0.57202700 0.39091800 1 Te Te10 1 0.79011400 0.55206900 0.77813100 1 Te Te11 1 0.71486800 0.49988700 0.11146800 1 Te Te12 1 0.71497500 0.29646600 0.83701300 1 Te Te13 1 0.28502500 0.70353400 0.16298700 1 Te Te14 1 0.34129100 0.25120600 0.76838700 1 Te Te15 1 0.65870900 0.74879400 0.23161300 1 Te Te16 1 0.28513200 0.50011300 0.88853200 1 Te Te17 1 0.45934300 0.28685400 0.40160400 1 Cl Cl18 1 0.90427800 0.11352400 0.63076500 1 Cl Cl19 1 0.09572200 0.88647600 0.36923500 1 Cl Cl20 1 0.67573800 0.98415600 0.42454300 1 Cl Cl21 1 0.32426200 0.01584400 0.57545700 1 Cl Cl22 1 0.93094000 0.73748000 0.51779900 1 Cl Cl23 1 0.06906000 0.26252000 0.48220100 1 Cl Cl24 1 0.99512900 0.93853600 0.85158500 1 Cl Cl25 1 0.00487100 0.06146400 0.14841500 1 Cl Cl26 1 0.69803000 0.10629500 0.97608900 1 Cl Cl27 1 0.30197000 0.89370500 0.02391100 1 Cl Cl28 1 0.83503000 0.74125600 0.98466500 1 Cl Cl29 1 0.16497000 0.25874400 0.01533500 1 " 29709,mp-29709,False,0.010342515000000496,-1.5051674260416665,1999,"# generated using pymatgen data_Hg3PO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14574900 _cell_length_b 9.00708800 _cell_length_c 14.53643190 _cell_angle_alpha 57.33125296 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3PO4 _chemical_formula_sum 'Hg12 P4 O16' _cell_volume 567.15595794 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.15225500 0.44367900 0.37563500 1 Hg Hg1 1 0.36103100 0.73547800 0.95084500 1 Hg Hg2 1 0.13896900 0.73547800 0.45084500 1 Hg Hg3 1 0.63896900 0.26452200 0.04915500 1 Hg Hg4 1 0.86103100 0.26452200 0.54915500 1 Hg Hg5 1 0.65225500 0.55632100 0.12436500 1 Hg Hg6 1 0.84774500 0.55632100 0.62436500 1 Hg Hg7 1 0.34774500 0.44367900 0.87563500 1 Hg Hg8 1 0.36986600 0.95272900 0.58882800 1 Hg Hg9 1 0.86986600 0.04727100 0.91117200 1 Hg Hg10 1 0.63013400 0.04727100 0.41117200 1 Hg Hg11 1 0.13013400 0.95272900 0.08882800 1 P P12 1 0.11317200 0.23580700 0.22669400 1 P P13 1 0.88682800 0.76419300 0.77330600 1 P P14 1 0.61317200 0.76419300 0.27330600 1 P P15 1 0.38682800 0.23580700 0.72669400 1 O O16 1 0.49543600 0.40571600 0.71925500 1 O O17 1 0.99543600 0.59428400 0.78074500 1 O O18 1 0.50456400 0.59428400 0.28074500 1 O O19 1 0.00456400 0.40571600 0.21925500 1 O O20 1 0.08460900 0.23943200 0.72943100 1 O O21 1 0.58460900 0.76056800 0.77056900 1 O O22 1 0.91539100 0.76056800 0.27056900 1 O O23 1 0.41539100 0.23943200 0.22943100 1 O O24 1 0.48414600 0.06919600 0.83576600 1 O O25 1 0.02669800 0.22955600 0.12621700 1 O O26 1 0.51585400 0.93080400 0.16423400 1 O O27 1 0.01585400 0.06919600 0.33576600 1 O O28 1 0.47330200 0.22955600 0.62621700 1 O O29 1 0.97330200 0.77044400 0.87378300 1 O O30 1 0.52669800 0.77044400 0.37378300 1 O O31 1 0.98414600 0.93080400 0.66423400 1 " 29710,mp-29710,False,0.0,-1.7289186324358972,1999,"# generated using pymatgen data_Hg4P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03841900 _cell_length_b 9.48693000 _cell_length_c 12.43370412 _cell_angle_alpha 50.22791830 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg4P2O7 _chemical_formula_sum 'Hg8 P4 O14' _cell_volume 456.79174882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.43993000 0.05628600 0.12289100 1 Hg Hg1 1 0.43993000 0.94371400 0.37710900 1 Hg Hg2 1 0.56007000 0.94371400 0.87710900 1 Hg Hg3 1 0.56007000 0.05628600 0.62289100 1 Hg Hg4 1 0.67622900 0.57536800 0.40206100 1 Hg Hg5 1 0.67622900 0.42463200 0.09793900 1 Hg Hg6 1 0.32377100 0.42463200 0.59793900 1 Hg Hg7 1 0.32377100 0.57536800 0.90206100 1 P P8 1 0.09787800 0.29486500 0.35594500 1 P P9 1 0.09787800 0.70513500 0.14405500 1 P P10 1 0.90212200 0.70513500 0.64405500 1 P P11 1 0.90212200 0.29486500 0.85594500 1 O O12 1 0.34117900 0.83372700 0.07831900 1 O O13 1 0.34117900 0.16627300 0.42168100 1 O O14 1 0.65882100 0.16627300 0.92168100 1 O O15 1 0.65882100 0.83372700 0.57831900 1 O O16 1 0.23234600 0.50000000 0.25000000 1 O O17 1 0.76765400 0.50000000 0.75000000 1 O O18 1 0.92461300 0.29031200 0.45854200 1 O O19 1 0.92461300 0.70968800 0.04145800 1 O O20 1 0.07538700 0.70968800 0.54145800 1 O O21 1 0.07538700 0.29031200 0.95854200 1 O O22 1 0.95511200 0.25841600 0.26606300 1 O O23 1 0.95511200 0.74158400 0.23393700 1 O O24 1 0.04488800 0.25841600 0.76606300 1 O O25 1 0.04488800 0.74158400 0.73393700 1 " 556839,mp-556839,False,0.12760906765625002,-2.3969426665624995,1999,"# generated using pymatgen data_CaBiCO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.47323800 _cell_length_b 4.55500300 _cell_length_c 13.37820800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBiCO4F _chemical_formula_sum 'Ca2 Bi2 C2 O8 F2' _cell_volume 211.65140471 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.40422800 1 Ca Ca1 1 0.00000000 0.00000000 0.59577200 1 Bi Bi2 1 0.00000000 0.00000000 0.90403500 1 Bi Bi3 1 0.50000000 0.50000000 0.09596500 1 C C4 1 0.00000000 0.00000000 0.26001500 1 C C5 1 0.50000000 0.50000000 0.73998500 1 O O6 1 0.50000000 0.74482200 0.69382500 1 O O7 1 0.00000000 0.75517800 0.30617500 1 O O8 1 0.00000000 0.00000000 0.16087400 1 O O9 1 0.50000000 0.50000000 0.83912600 1 O O10 1 0.50000000 0.25517800 0.69382500 1 O O11 1 0.00000000 0.24482200 0.30617500 1 O O12 1 0.50000000 0.00000000 0.00625100 1 O O13 1 0.00000000 0.50000000 0.99374900 1 F F14 1 0.50000000 0.00000000 0.48164000 1 F F15 1 0.00000000 0.50000000 0.51836000 1 " 723043,mp-723043,False,0.0,-1.4974873971671883,1999,"# generated using pymatgen data_K2TeH6SeO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72287840 _cell_length_b 6.72287840 _cell_length_c 14.10299599 _cell_angle_alpha 75.33571709 _cell_angle_beta 75.33571709 _cell_angle_gamma 58.13258137 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TeH6SeO10 _chemical_formula_sum 'K4 Te2 H12 Se2 O20' _cell_volume 518.13552212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.13516400 0.56475900 0.14443200 1 K K1 1 0.43524100 0.86483600 0.35556800 1 K K2 1 0.86483600 0.43524100 0.85556800 1 K K3 1 0.56475900 0.13516400 0.64443200 1 Te Te4 1 0.00000000 0.50000000 0.50000000 1 Te Te5 1 0.50000000 0.00000000 0.00000000 1 H H6 1 0.88080700 0.92526100 0.43297100 1 H H7 1 0.07473900 0.11919300 0.06702900 1 H H8 1 0.11919300 0.07473900 0.56702900 1 H H9 1 0.92526100 0.88080700 0.93297100 1 H H10 1 0.94258700 0.37510600 0.36359600 1 H H11 1 0.62489400 0.05741300 0.13640400 1 H H12 1 0.05741300 0.62489400 0.63640400 1 H H13 1 0.37510600 0.94258700 0.86359600 1 H H14 1 0.37951100 0.40490600 0.39099200 1 H H15 1 0.59509400 0.62048900 0.10900800 1 H H16 1 0.62048900 0.59509400 0.60900800 1 H H17 1 0.40490600 0.37951100 0.89099200 1 Se Se18 1 0.77917000 0.22083000 0.25000000 1 Se Se19 1 0.22083000 0.77917000 0.75000000 1 O O20 1 0.71119800 0.48408400 0.55764600 1 O O21 1 0.51591600 0.28880200 0.94235400 1 O O22 1 0.28880200 0.51591600 0.44235400 1 O O23 1 0.48408400 0.71119800 0.05764600 1 O O24 1 0.06305400 0.47613700 0.63279700 1 O O25 1 0.52386300 0.93694600 0.86720300 1 O O26 1 0.93694600 0.52386300 0.36720300 1 O O27 1 0.47613700 0.06305400 0.13279700 1 O O28 1 0.81531200 0.84467200 0.49144200 1 O O29 1 0.15532800 0.18468800 0.00855800 1 O O30 1 0.18468800 0.15532800 0.50855800 1 O O31 1 0.84467200 0.81531200 0.99144200 1 O O32 1 0.51374100 0.24789600 0.29896100 1 O O33 1 0.75210400 0.48625900 0.20103900 1 O O34 1 0.48625900 0.75210400 0.70103900 1 O O35 1 0.24789600 0.51374100 0.79896100 1 O O36 1 0.89248900 0.04558600 0.16163700 1 O O37 1 0.95441400 0.10751100 0.33836300 1 O O38 1 0.10751100 0.95441400 0.83836300 1 O O39 1 0.04558600 0.89248900 0.66163700 1 " 29777,mp-29777,False,0.00340017023809569,-0.5087683821428571,1999,"# generated using pymatgen data_Er2Ge5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92467300 _cell_length_b 4.04404200 _cell_length_c 18.31952200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Ge5 _chemical_formula_sum 'Er4 Ge10' _cell_volume 290.75907105 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.50000000 0.62734300 1 Er Er1 1 0.00000000 0.00000000 0.37265700 1 Er Er2 1 0.50000000 0.00000000 0.19074400 1 Er Er3 1 0.00000000 0.50000000 0.80925600 1 Ge Ge4 1 0.50000000 0.00000000 0.50344700 1 Ge Ge5 1 0.00000000 0.50000000 0.49655300 1 Ge Ge6 1 0.50000000 0.50000000 0.33024100 1 Ge Ge7 1 0.00000000 0.00000000 0.66975900 1 Ge Ge8 1 0.00000000 0.00000000 0.06785800 1 Ge Ge9 1 0.50000000 0.50000000 0.93214200 1 Ge Ge10 1 0.00000000 0.00000000 0.93096500 1 Ge Ge11 1 0.50000000 0.50000000 0.06903500 1 Ge Ge12 1 0.00000000 0.50000000 0.23805300 1 Ge Ge13 1 0.50000000 0.00000000 0.76194700 1 " 24100,mp-24100,False,0.3766889113706249,-0.770345612447368,1999,"# generated using pymatgen data_KCrH18N6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.15109677 _cell_length_b 10.15109677 _cell_length_c 10.15109685 _cell_angle_alpha 41.22322624 _cell_angle_beta 41.22322624 _cell_angle_gamma 41.22322038 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCrH18N6(ClO2)4 _chemical_formula_sum 'K1 Cr1 H18 N6 Cl4 O8' _cell_volume 410.27437761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.76059700 0.36642100 0.04240200 1 H H3 1 0.23940300 0.63357900 0.95759800 1 H H4 1 0.95759800 0.23940300 0.63357900 1 H H5 1 0.63357900 0.95759800 0.23940300 1 H H6 1 0.00567100 0.36273000 0.84170900 1 H H7 1 0.84170900 0.00567100 0.36273000 1 H H8 1 0.36273000 0.84170900 0.00567100 1 H H9 1 0.99432900 0.63727000 0.15829100 1 H H10 1 0.15829100 0.99432900 0.63727000 1 H H11 1 0.63727000 0.15829100 0.99432900 1 H H12 1 0.82714000 0.43516100 0.79721900 1 H H13 1 0.36642100 0.04240200 0.76059700 1 H H14 1 0.43516100 0.79721900 0.82714000 1 H H15 1 0.17286000 0.56483900 0.20278100 1 H H16 1 0.20278100 0.17286000 0.56483900 1 H H17 1 0.56483900 0.20278100 0.17286000 1 H H18 1 0.04240200 0.76059700 0.36642100 1 H H19 1 0.79721900 0.82714000 0.43516100 1 N N20 1 0.32625000 0.91019100 0.88924300 1 N N21 1 0.08980900 0.11075700 0.67375000 1 N N22 1 0.91019100 0.88924300 0.32625000 1 N N23 1 0.88924300 0.32625000 0.91019100 1 N N24 1 0.11075700 0.67375000 0.08980900 1 N N25 1 0.67375000 0.08980900 0.11075700 1 Cl Cl26 1 0.81498700 0.81498700 0.81498700 1 Cl Cl27 1 0.18501300 0.18501300 0.18501300 1 Cl Cl28 1 0.37743600 0.37743600 0.37743600 1 Cl Cl29 1 0.62256400 0.62256400 0.62256400 1 O O30 1 0.86731300 0.86731300 0.86731300 1 O O31 1 0.98080700 0.32776700 0.30039500 1 O O32 1 0.13268700 0.13268700 0.13268700 1 O O33 1 0.32776700 0.30039500 0.98080700 1 O O34 1 0.30039500 0.98080700 0.32776700 1 O O35 1 0.01919300 0.67223300 0.69960500 1 O O36 1 0.67223300 0.69960500 0.01919300 1 O O37 1 0.69960500 0.01919300 0.67223300 1 " 726803,mp-726803,False,0.024854709880949954,-2.6568724812520537,1999,"# generated using pymatgen data_BaMn2P2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23387990 _cell_length_b 5.23387990 _cell_length_c 8.39908657 _cell_angle_alpha 83.72115023 _cell_angle_beta 83.72115023 _cell_angle_gamma 58.15122035 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMn2P2O9 _chemical_formula_sum 'Ba1 Mn2 P2 O9' _cell_volume 193.90405951 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.89397900 0.10602100 0.00000000 1 Mn Mn1 1 0.28170200 0.42971200 0.63150200 1 Mn Mn2 1 0.57028800 0.71829800 0.36849800 1 P P3 1 0.22028900 0.44476400 0.26153000 1 P P4 1 0.55523600 0.77971100 0.73847000 1 O O5 1 0.61005200 0.38994800 0.50000000 1 O O6 1 0.06469300 0.53298300 0.43396500 1 O O7 1 0.46701700 0.93530700 0.56603500 1 O O8 1 0.35659700 0.64505000 0.20069000 1 O O9 1 0.35495000 0.64340300 0.79931000 1 O O10 1 0.95598600 0.52563700 0.16071700 1 O O11 1 0.47436300 0.04401400 0.83928300 1 O O12 1 0.88997500 0.52312500 0.75230000 1 O O13 1 0.47687500 0.11002500 0.24770000 1 " 22206,mp-22206,False,0.03238520416666635,-0.6859491324999993,1999,"# generated using pymatgen data_TbCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21627600 _cell_length_b 6.82799800 _cell_length_c 6.97642300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCoSi _chemical_formula_sum 'Tb4 Co4 Si4' _cell_volume 200.84231692 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.75000000 0.68447200 0.47922800 1 Tb Tb1 1 0.25000000 0.31552800 0.52077200 1 Tb Tb2 1 0.75000000 0.81552800 0.97922800 1 Tb Tb3 1 0.25000000 0.18447200 0.02077200 1 Co Co4 1 0.25000000 0.56769100 0.85713600 1 Co Co5 1 0.75000000 0.43230900 0.14286400 1 Co Co6 1 0.25000000 0.93230900 0.35713600 1 Co Co7 1 0.75000000 0.06769100 0.64286400 1 Si Si8 1 0.75000000 0.39258100 0.80765400 1 Si Si9 1 0.25000000 0.60741900 0.19234600 1 Si Si10 1 0.75000000 0.10741900 0.30765400 1 Si Si11 1 0.25000000 0.89258100 0.69234600 1 " 973330,mp-973330,False,0.001792197343751134,-2.1795128895833327,1999,"# generated using pymatgen data_SbPH4(O2F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17117075 _cell_length_b 5.17117075 _cell_length_c 14.31610721 _cell_angle_alpha 86.27013050 _cell_angle_beta 86.27013050 _cell_angle_gamma 98.08876811 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPH4(O2F3)2 _chemical_formula_sum 'Sb2 P2 H8 O8 F12' _cell_volume 377.14727123 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.50000000 0.50000000 0.50000000 1 Sb Sb1 1 0.50000000 0.50000000 0.00000000 1 P P2 1 0.87498800 0.12501200 0.75000000 1 P P3 1 0.12501200 0.87498800 0.25000000 1 H H4 1 0.91368800 0.00239500 0.60647800 1 H H5 1 0.99760500 0.08631200 0.89352200 1 H H6 1 0.08631200 0.99760500 0.39352200 1 H H7 1 0.00239500 0.91368800 0.10647800 1 H H8 1 0.49586300 0.90288400 0.80312700 1 H H9 1 0.09711600 0.50413700 0.69687300 1 H H10 1 0.50413700 0.09711600 0.19687300 1 H H11 1 0.90288400 0.49586300 0.30312700 1 O O12 1 0.99274900 0.98738700 0.66699600 1 O O13 1 0.01261300 0.00725100 0.83300400 1 O O14 1 0.00725100 0.01261300 0.33300400 1 O O15 1 0.98738700 0.99274900 0.16699600 1 O O16 1 0.57187700 0.06902200 0.76602500 1 O O17 1 0.93097800 0.42812300 0.73397500 1 O O18 1 0.42812300 0.93097800 0.23397500 1 O O19 1 0.06902200 0.57187700 0.26602500 1 F F20 1 0.37568700 0.58921500 0.62315700 1 F F21 1 0.41078500 0.62431300 0.87684300 1 F F22 1 0.62431300 0.41078500 0.37684300 1 F F23 1 0.58921500 0.37568700 0.12315700 1 F F24 1 0.62206000 0.20000700 0.55747000 1 F F25 1 0.79999300 0.37794000 0.94253000 1 F F26 1 0.37794000 0.79999300 0.44253000 1 F F27 1 0.20000700 0.62206000 0.05747000 1 F F28 1 0.16903700 0.29226700 0.48596700 1 F F29 1 0.70773300 0.83096300 0.01403300 1 F F30 1 0.83096300 0.70773300 0.51403300 1 F F31 1 0.29226700 0.16903700 0.98596700 1 " 557217,mp-557217,False,0.0,-2.1489223576041665,1999,"# generated using pymatgen data_Cr2PIO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43080100 _cell_length_b 6.52798448 _cell_length_c 12.79264117 _cell_angle_alpha 104.52749024 _cell_angle_beta 89.99971402 _cell_angle_gamma 90.00041885 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2PIO4 _chemical_formula_sum 'Cr8 P4 I4 O16' _cell_volume 519.86676137 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.35068600 0.06255500 0.60322500 1 Cr Cr1 1 0.85068200 0.43740400 0.89675200 1 Cr Cr2 1 0.01231200 0.30437700 0.39285900 1 Cr Cr3 1 0.51228900 0.19560600 0.10712500 1 Cr Cr4 1 0.14933900 0.56271800 0.10322500 1 Cr Cr5 1 0.64926600 0.93730900 0.39676700 1 Cr Cr6 1 0.98770400 0.69568600 0.60712300 1 Cr Cr7 1 0.48767500 0.80431900 0.89286300 1 P P8 1 0.36878900 0.30487100 0.87786600 1 P P9 1 0.86878600 0.19513500 0.62214200 1 P P10 1 0.13123000 0.80484800 0.37784900 1 P P11 1 0.63123100 0.69516000 0.12215000 1 I I12 1 0.52999200 0.33958100 0.34019500 1 I I13 1 0.47000000 0.66040500 0.65980200 1 I I14 1 0.02999100 0.16041500 0.15980800 1 I I15 1 0.96999800 0.83959100 0.84020200 1 O O16 1 0.17391500 0.70535900 0.26094900 1 O O17 1 0.67390500 0.79465600 0.23906200 1 O O18 1 0.82609300 0.29465100 0.73904800 1 O O19 1 0.32608600 0.20535400 0.76095600 1 O O20 1 0.33438700 0.90329800 0.43847400 1 O O21 1 0.66563100 0.09667800 0.56152000 1 O O22 1 0.83438600 0.59670800 0.06153200 1 O O23 1 0.16563500 0.40331200 0.93849400 1 O O24 1 0.53097500 0.49006100 0.89147500 1 O O25 1 0.96903600 0.99003200 0.39146700 1 O O26 1 0.46904100 0.50997400 0.10853900 1 O O27 1 0.03097100 0.00994400 0.60853200 1 O O28 1 0.96349200 0.36154900 0.56379000 1 O O29 1 0.03649400 0.63842400 0.43619200 1 O O30 1 0.53649700 0.86156700 0.06380300 1 O O31 1 0.46348700 0.13845400 0.93621400 1 " 22179,mp-22179,False,0.0,-0.6487469599999992,1999,"# generated using pymatgen data_YTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03716600 _cell_length_b 4.03716600 _cell_length_c 7.59513900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiSi _chemical_formula_sum 'Y2 Ti2 Si2' _cell_volume 123.79096274 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.50000000 0.34430100 1 Y Y1 1 0.50000000 0.00000000 0.65569900 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.76344000 1 Si Si5 1 0.50000000 0.00000000 0.23656000 1 " 17750,mp-17750,False,0.0,-3.268417442812501,1999,"# generated using pymatgen data_Pr2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40156200 _cell_length_b 7.32151500 _cell_length_c 11.35593300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2SiTeO4 _chemical_formula_sum 'Pr8 Si4 Te4 O16' _cell_volume 532.24272510 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.38799900 0.75000000 0.50000000 1 Pr Pr1 1 0.38799900 0.75000000 0.00000000 1 Pr Pr2 1 0.61200100 0.25000000 0.50000000 1 Pr Pr3 1 0.61200100 0.25000000 0.00000000 1 Pr Pr4 1 0.88707800 0.54037200 0.75000000 1 Pr Pr5 1 0.88707800 0.95962800 0.25000000 1 Pr Pr6 1 0.11292200 0.04037200 0.75000000 1 Pr Pr7 1 0.11292200 0.45962800 0.25000000 1 Si Si8 1 0.11426500 0.25000000 0.00000000 1 Si Si9 1 0.88573500 0.75000000 0.00000000 1 Si Si10 1 0.88573500 0.75000000 0.50000000 1 Si Si11 1 0.11426500 0.25000000 0.50000000 1 Te Te12 1 0.59659500 0.92439700 0.75000000 1 Te Te13 1 0.59659500 0.57560300 0.25000000 1 Te Te14 1 0.40340500 0.42439700 0.75000000 1 Te Te15 1 0.40340500 0.07560300 0.25000000 1 O O16 1 0.26851500 0.42151600 0.03581900 1 O O17 1 0.26851500 0.07848400 0.96418100 1 O O18 1 0.73148500 0.92151600 0.46418100 1 O O19 1 0.73148500 0.57848400 0.53581900 1 O O20 1 0.73148500 0.57848400 0.96418100 1 O O21 1 0.73148500 0.92151600 0.03581900 1 O O22 1 0.26851500 0.07848400 0.53581900 1 O O23 1 0.26851500 0.42151600 0.46418100 1 O O24 1 0.04664700 0.72943100 0.11455700 1 O O25 1 0.04664700 0.72943100 0.38544300 1 O O26 1 0.95335300 0.22943100 0.38544300 1 O O27 1 0.95335300 0.27056900 0.61455700 1 O O28 1 0.95335300 0.27056900 0.88544300 1 O O29 1 0.95335300 0.22943100 0.11455700 1 O O30 1 0.04664700 0.77056900 0.61455700 1 O O31 1 0.04664700 0.77056900 0.88544300 1 " 17757,mp-17757,False,0.001812522499999858,-0.5525839422916667,1999,"# generated using pymatgen data_Sr5Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.85454090 _cell_length_b 9.85454090 _cell_length_c 9.85454090 _cell_angle_alpha 130.99076733 _cell_angle_beta 130.99076733 _cell_angle_gamma 71.82774822 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Ge3 _chemical_formula_sum 'Sr10 Ge6' _cell_volume 533.34452650 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.03752500 0.18089300 0.50000000 1 Sr Sr1 1 0.53752500 0.03752500 0.85663200 1 Sr Sr2 1 0.18089300 0.68089300 0.14336800 1 Sr Sr3 1 0.46247500 0.96247500 0.14336800 1 Sr Sr4 1 0.68089300 0.53752500 0.50000000 1 Sr Sr5 1 0.96247500 0.81910700 0.50000000 1 Sr Sr6 1 0.31910700 0.46247500 0.50000000 1 Sr Sr7 1 0.81910700 0.31910700 0.85663200 1 Sr Sr8 1 0.50000000 0.50000000 0.00000000 1 Sr Sr9 1 0.00000000 0.00000000 0.00000000 1 Ge Ge10 1 0.11372600 0.61372600 0.72745300 1 Ge Ge11 1 0.61372600 0.88627400 0.50000000 1 Ge Ge12 1 0.38627400 0.11372600 0.50000000 1 Ge Ge13 1 0.88627400 0.38627400 0.27254700 1 Ge Ge14 1 0.75000000 0.75000000 0.00000000 1 Ge Ge15 1 0.25000000 0.25000000 0.00000000 1 " 22166,mp-22166,False,0.024210036632650755,-0.17360124499999938,1999,"# generated using pymatgen data_Co3Mo3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81345781 _cell_length_b 7.81345781 _cell_length_c 7.81345781 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Mo3N _chemical_formula_sum 'Co12 Mo12 N4' _cell_volume 337.29881549 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.62500000 0.12500000 0.62500000 1 Co Co1 1 0.62500000 0.62500000 0.12500000 1 Co Co2 1 0.12500000 0.62500000 0.62500000 1 Co Co3 1 0.62500000 0.62500000 0.62500000 1 Co Co4 1 0.83040900 0.50877300 0.83040900 1 Co Co5 1 0.41959100 0.41959100 0.74122700 1 Co Co6 1 0.74122700 0.41959100 0.41959100 1 Co Co7 1 0.41959100 0.41959100 0.41959100 1 Co Co8 1 0.50877300 0.83040900 0.83040900 1 Co Co9 1 0.83040900 0.83040900 0.83040900 1 Co Co10 1 0.83040900 0.83040900 0.50877300 1 Co Co11 1 0.41959100 0.74122700 0.41959100 1 Mo Mo12 1 0.20209600 0.20209600 0.79790400 1 Mo Mo13 1 0.45209600 0.04790400 0.04790400 1 Mo Mo14 1 0.04790400 0.45209600 0.45209600 1 Mo Mo15 1 0.45209600 0.45209600 0.04790400 1 Mo Mo16 1 0.45209600 0.04790400 0.45209600 1 Mo Mo17 1 0.04790400 0.45209600 0.04790400 1 Mo Mo18 1 0.79790400 0.20209600 0.79790400 1 Mo Mo19 1 0.79790400 0.20209600 0.20209600 1 Mo Mo20 1 0.20209600 0.79790400 0.79790400 1 Mo Mo21 1 0.20209600 0.79790400 0.20209600 1 Mo Mo22 1 0.04790400 0.04790400 0.45209600 1 Mo Mo23 1 0.79790400 0.79790400 0.20209600 1 N N24 1 0.12500000 0.62500000 0.12500000 1 N N25 1 0.12500000 0.12500000 0.62500000 1 N N26 1 0.62500000 0.12500000 0.12500000 1 N N27 1 0.12500000 0.12500000 0.12500000 1 " 774651,mp-774651,False,0.021856746333338783,-1.7631568945833345,1999,"# generated using pymatgen data_LiZnAsH2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21551300 _cell_length_b 8.46595700 _cell_length_c 11.08621200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnAsH2O5 _chemical_formula_sum 'Li4 Zn4 As4 H8 O20' _cell_volume 489.50402797 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.26413100 0.67531400 0.18021900 1 Li Li1 1 0.76413100 0.17531400 0.31978100 1 Li Li2 1 0.26413100 0.82468600 0.68021900 1 Li Li3 1 0.76413100 0.32468600 0.81978100 1 Zn Zn4 1 0.76284600 0.86885200 0.12373800 1 Zn Zn5 1 0.26284600 0.36885200 0.37626200 1 Zn Zn6 1 0.76284600 0.63114800 0.62373800 1 Zn Zn7 1 0.26284600 0.13114800 0.87626200 1 As As8 1 0.25770900 0.07900600 0.17085300 1 As As9 1 0.75770900 0.57900600 0.32914700 1 As As10 1 0.25770900 0.42099400 0.67085300 1 As As11 1 0.75770900 0.92099400 0.82914700 1 H H12 1 0.59257400 0.45116500 0.01644600 1 H H13 1 0.82195800 0.33136900 0.04115100 1 H H14 1 0.32195800 0.83136900 0.45884900 1 H H15 1 0.09257400 0.95116500 0.48355400 1 H H16 1 0.59257400 0.04883500 0.51644600 1 H H17 1 0.82195800 0.16863100 0.54115100 1 H H18 1 0.32195800 0.66863100 0.95884900 1 H H19 1 0.09257400 0.54883500 0.98355400 1 O O20 1 0.25623400 0.58837000 0.01488100 1 O O21 1 0.17079000 0.18086600 0.04341500 1 O O22 1 0.12699000 0.89122100 0.16831600 1 O O23 1 0.58491600 0.05977300 0.18962200 1 O O24 1 0.63228600 0.67757700 0.20727000 1 O O25 1 0.13228600 0.17757700 0.29273000 1 O O26 1 0.08491600 0.55977300 0.31037800 1 O O27 1 0.62699000 0.39122100 0.33168400 1 O O28 1 0.67079000 0.68086600 0.45658500 1 O O29 1 0.75623400 0.08837000 0.48511900 1 O O30 1 0.25623400 0.91163000 0.51488100 1 O O31 1 0.17079000 0.31913400 0.54341500 1 O O32 1 0.12699000 0.60877900 0.66831600 1 O O33 1 0.58491600 0.44022700 0.68962200 1 O O34 1 0.63228600 0.82242300 0.70727000 1 O O35 1 0.13228600 0.32242300 0.79273000 1 O O36 1 0.08491600 0.94022700 0.81037800 1 O O37 1 0.62699000 0.10877900 0.83168400 1 O O38 1 0.67079000 0.81913400 0.95658500 1 O O39 1 0.75623400 0.41163000 0.98511900 1 " 768613,mp-768613,False,0.0,-0.10671935519893995,1999,"# generated using pymatgen data_Zr(MnSn)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40963892 _cell_length_b 5.40963892 _cell_length_c 8.98205500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001130 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(MnSn)6 _chemical_formula_sum 'Zr1 Mn6 Sn6' _cell_volume 227.63699761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.50000000 0.24748000 1 Mn Mn2 1 0.00000000 0.50000000 0.75252000 1 Mn Mn3 1 0.50000000 0.50000000 0.24748000 1 Mn Mn4 1 0.50000000 0.50000000 0.75252000 1 Mn Mn5 1 0.50000000 0.00000000 0.24748000 1 Mn Mn6 1 0.50000000 0.00000000 0.75252000 1 Sn Sn7 1 0.33333300 0.66666700 0.00000000 1 Sn Sn8 1 0.33333300 0.66666700 0.50000000 1 Sn Sn9 1 0.00000000 0.00000000 0.32746800 1 Sn Sn10 1 0.00000000 0.00000000 0.67253200 1 Sn Sn11 1 0.66666700 0.33333300 0.00000000 1 Sn Sn12 1 0.66666700 0.33333300 0.50000000 1 " 768097,mp-768097,False,0.1048488940624912,-1.7709174071875005,1999,"# generated using pymatgen data_V3H4NO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57638700 _cell_length_b 5.06067400 _cell_length_c 7.97213310 _cell_angle_alpha 82.59729411 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3H4NO8 _chemical_formula_sum 'V6 H8 N2 O16' _cell_volume 343.12494524 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.44599100 0.94007300 0.31757600 1 V V1 1 0.05400900 0.94007300 0.31757600 1 V V2 1 0.75000000 0.57317700 0.57788500 1 V V3 1 0.25000000 0.42682300 0.42211500 1 V V4 1 0.94599100 0.05992700 0.68242400 1 V V5 1 0.55400900 0.05992700 0.68242400 1 H H6 1 0.75000000 0.66552400 0.94596300 1 H H7 1 0.15398200 0.56140000 0.91102600 1 H H8 1 0.34601800 0.56140000 0.91102600 1 H H9 1 0.75000000 0.69985500 0.15144400 1 H H10 1 0.25000000 0.30014500 0.84855600 1 H H11 1 0.84601800 0.43860000 0.08897400 1 H H12 1 0.65398200 0.43860000 0.08897400 1 H H13 1 0.25000000 0.33447600 0.05403700 1 N N14 1 0.25000000 0.43855300 0.93211800 1 N N15 1 0.75000000 0.56144700 0.06788200 1 O O16 1 0.43352100 0.93208000 0.82995400 1 O O17 1 0.06647900 0.93208000 0.82995400 1 O O18 1 0.75000000 0.90909700 0.75641700 1 O O19 1 0.91250600 0.81836400 0.50568700 1 O O20 1 0.58749400 0.81836400 0.50568700 1 O O21 1 0.25000000 0.61950800 0.57122200 1 O O22 1 0.39997200 0.61527200 0.27035400 1 O O23 1 0.10002800 0.61527200 0.27035400 1 O O24 1 0.60002800 0.38472800 0.72964600 1 O O25 1 0.89997200 0.38472800 0.72964600 1 O O26 1 0.75000000 0.38049200 0.42877800 1 O O27 1 0.41250600 0.18163600 0.49431300 1 O O28 1 0.08749400 0.18163600 0.49431300 1 O O29 1 0.25000000 0.09090300 0.24358300 1 O O30 1 0.93352100 0.06792000 0.17004600 1 O O31 1 0.56647900 0.06792000 0.17004600 1 " 766855,mp-766855,False,0.00951170390624867,-1.484217455625001,1999,"# generated using pymatgen data_BaH9IO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37295600 _cell_length_b 8.17279099 _cell_length_c 8.17308738 _cell_angle_alpha 89.91337857 _cell_angle_beta 89.80758097 _cell_angle_gamma 73.14908634 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaH9IO5 _chemical_formula_sum 'Ba2 H18 I2 O10' _cell_volume 407.41323969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.67239400 0.22282800 0.46696300 1 Ba Ba1 1 0.32760600 0.77717200 0.53303700 1 H H2 1 0.98849100 0.91125500 0.22445200 1 H H3 1 0.85966200 0.81612800 0.33489900 1 H H4 1 0.79624100 0.82228600 0.65700300 1 H H5 1 0.96948000 0.33291100 0.20765800 1 H H6 1 0.81843200 0.55956500 0.66638200 1 H H7 1 0.82232300 0.55036800 0.32797700 1 H H8 1 0.62870700 0.95854900 0.76721500 1 H H9 1 0.65468400 0.68292400 0.21025400 1 H H10 1 0.66043600 0.48390500 0.77502900 1 H H11 1 0.33956400 0.51609500 0.22497100 1 H H12 1 0.34531600 0.31707600 0.78974600 1 H H13 1 0.37129300 0.04145100 0.23278500 1 H H14 1 0.17767700 0.44963200 0.67202300 1 H H15 1 0.18156800 0.44043500 0.33361800 1 H H16 1 0.03052000 0.66708900 0.79234200 1 H H17 1 0.20375900 0.17771400 0.34299700 1 H H18 1 0.14033800 0.18387200 0.66510100 1 H H19 1 0.01150900 0.08874500 0.77554800 1 I I20 1 0.66740800 0.21416900 0.99934500 1 I I21 1 0.33259200 0.78583100 0.00065500 1 O O22 1 0.93919900 0.90585900 0.33798600 1 O O23 1 0.99067300 0.35363600 0.32387300 1 O O24 1 0.65879200 0.92395200 0.65243000 1 O O25 1 0.71803300 0.67154100 0.32144700 1 O O26 1 0.68462700 0.51203100 0.66108000 1 O O27 1 0.31537300 0.48796900 0.33892000 1 O O28 1 0.28196700 0.32845900 0.67855300 1 O O29 1 0.34120800 0.07604800 0.34757000 1 O O30 1 0.00932700 0.64636400 0.67612700 1 O O31 1 0.06080100 0.09414100 0.66201400 1 " 863010,mp-863010,False,0.0007872592500000053,-1.4967001379171883,1999,"# generated using pymatgen data_K2TeH6SeO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70553107 _cell_length_b 6.70553107 _cell_length_c 13.99733196 _cell_angle_alpha 75.63564530 _cell_angle_beta 75.63564530 _cell_angle_gamma 58.23385731 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TeH6SeO10 _chemical_formula_sum 'K4 Te2 H12 Se2 O20' _cell_volume 513.07082818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.36672400 0.75662300 0.61655600 1 K K1 1 0.75662300 0.36672400 0.11655600 1 K K2 1 0.04972600 0.47577900 0.40196800 1 K K3 1 0.47577900 0.04972600 0.90196800 1 Te Te4 1 0.41199100 0.91462300 0.26203400 1 Te Te5 1 0.91462300 0.41199100 0.76203400 1 H H6 1 0.31511900 0.29572100 0.15632900 1 H H7 1 0.29572100 0.31511900 0.65632900 1 H H8 1 0.27573400 0.87647700 0.12392700 1 H H9 1 0.87647700 0.27573400 0.62392700 1 H H10 1 0.98498100 0.02681400 0.32816000 1 H H11 1 0.02681400 0.98498100 0.82816000 1 H H12 1 0.83670100 0.79782300 0.19278500 1 H H13 1 0.79782300 0.83670100 0.69278500 1 H H14 1 0.54606500 0.95733000 0.40104300 1 H H15 1 0.95733000 0.54606500 0.90104300 1 H H16 1 0.50527500 0.53462800 0.37045300 1 H H17 1 0.53462800 0.50527500 0.87045300 1 Se Se18 1 0.69543200 0.12985900 0.51245400 1 Se Se19 1 0.12985900 0.69543200 0.01245400 1 O O20 1 0.42120700 0.20897800 0.21029400 1 O O21 1 0.20897800 0.42120700 0.71029400 1 O O22 1 0.42654300 0.86920100 0.12646100 1 O O23 1 0.86920100 0.42654300 0.62646100 1 O O24 1 0.06656000 0.09527300 0.27168900 1 O O25 1 0.09527300 0.06656000 0.77168900 1 O O26 1 0.75771900 0.72701500 0.24941000 1 O O27 1 0.72701500 0.75771900 0.74941000 1 O O28 1 0.39836600 0.95898600 0.39739000 1 O O29 1 0.95898600 0.39836600 0.89739000 1 O O30 1 0.40014500 0.62287000 0.31619000 1 O O31 1 0.62287000 0.40014500 0.81619000 1 O O32 1 0.66195200 0.39806600 0.46430700 1 O O33 1 0.39806600 0.66195200 0.96430700 1 O O34 1 0.88293900 0.01411400 0.59698200 1 O O35 1 0.01411400 0.88293900 0.09698200 1 O O36 1 0.80031800 0.95604000 0.42239100 1 O O37 1 0.95604000 0.80031800 0.92239100 1 O O38 1 0.43362800 0.15325700 0.56527600 1 O O39 1 0.15325700 0.43362800 0.06527600 1 " 766835,mp-766835,False,0.0,-1.8783451467361114,1999,"# generated using pymatgen data_InP(H2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.37463900 _cell_length_b 5.50324200 _cell_length_c 10.40283303 _cell_angle_alpha 59.39663965 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InP(H2O3)2 _chemical_formula_sum 'In4 P4 H16 O24' _cell_volume 511.21216127 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.82967000 0.89520300 0.19856900 1 In In1 1 0.32967000 0.10479700 0.30143100 1 In In2 1 0.67033000 0.89520300 0.69856900 1 In In3 1 0.17033000 0.10479700 0.80143100 1 P P4 1 0.85053400 0.27409600 0.81708300 1 P P5 1 0.35053400 0.72590400 0.68291700 1 P P6 1 0.64946600 0.27409600 0.31708300 1 P P7 1 0.14946600 0.72590400 0.18291700 1 H H8 1 0.54343700 0.39743500 0.68661000 1 H H9 1 0.16440600 0.57709100 0.52561200 1 H H10 1 0.54562700 0.87646300 0.27653200 1 H H11 1 0.83476800 0.66028600 0.51728000 1 H H12 1 0.33476800 0.33971400 0.98272000 1 H H13 1 0.04562700 0.12353700 0.22346800 1 H H14 1 0.66440600 0.42290900 0.97438800 1 H H15 1 0.04343700 0.60256500 0.81339000 1 H H16 1 0.95656300 0.39743500 0.18661000 1 H H17 1 0.33559400 0.57709100 0.02561200 1 H H18 1 0.95437300 0.87646300 0.77653200 1 H H19 1 0.66523200 0.66028600 0.01728000 1 H H20 1 0.16523200 0.33971400 0.48272000 1 H H21 1 0.45437300 0.12353700 0.72346800 1 H H22 1 0.83559400 0.42290900 0.47438800 1 H H23 1 0.45656300 0.60256500 0.31339000 1 O O24 1 0.86475100 0.61798000 0.43970200 1 O O25 1 0.77801900 0.15801300 0.96773600 1 O O26 1 0.45504800 0.80397800 0.28887200 1 O O27 1 0.99842100 0.29511700 0.83742100 1 O O28 1 0.16747700 0.92443200 0.24793700 1 O O29 1 0.29469300 0.42997100 0.79593000 1 O O30 1 0.79469300 0.57002900 0.70407000 1 O O31 1 0.66747700 0.07556800 0.25206300 1 O O32 1 0.49842100 0.70488300 0.66257900 1 O O33 1 0.27801900 0.84198700 0.53226400 1 O O34 1 0.95504800 0.19602200 0.21112800 1 O O35 1 0.36475100 0.38202000 0.06029800 1 O O36 1 0.63524900 0.61798000 0.93970200 1 O O37 1 0.04495200 0.80397800 0.78887200 1 O O38 1 0.72198100 0.15801300 0.46773600 1 O O39 1 0.50157900 0.29511700 0.33742100 1 O O40 1 0.33252300 0.92443200 0.74793700 1 O O41 1 0.20530700 0.42997100 0.29593000 1 O O42 1 0.70530700 0.57002900 0.20407000 1 O O43 1 0.83252300 0.07556800 0.75206300 1 O O44 1 0.00157900 0.70488300 0.16257900 1 O O45 1 0.54495200 0.19602200 0.71112800 1 O O46 1 0.22198100 0.84198700 0.03226400 1 O O47 1 0.13524900 0.38202000 0.56029800 1 " 766429,mp-766429,False,0.08984236577079141,-1.1074187071621626,1999,"# generated using pymatgen data_SiH18C2N8(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63376500 _cell_length_b 6.74915507 _cell_length_c 8.15416758 _cell_angle_alpha 109.05528022 _cell_angle_beta 97.34443216 _cell_angle_gamma 89.36379681 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH18C2N8(OF3)2 _chemical_formula_sum 'Si1 H18 C2 N8 O2 F6' _cell_volume 342.06204925 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.87239600 0.45739300 0.68890400 1 H H2 1 0.77393300 0.64324000 0.07428600 1 H H3 1 0.87478700 0.21222300 0.68836100 1 H H4 1 0.74898100 0.41621500 0.08463500 1 H H5 1 0.82788600 0.81611500 0.62481800 1 H H6 1 0.77111000 0.69415700 0.39594300 1 H H7 1 0.70132400 0.14852200 0.31894200 1 H H8 1 0.54195500 0.36423100 0.73824800 1 H H9 1 0.45086700 0.10737200 0.20819400 1 H H10 1 0.54913300 0.89262800 0.79180600 1 H H11 1 0.45804500 0.63576900 0.26175200 1 H H12 1 0.29867600 0.85147800 0.68105800 1 H H13 1 0.22889000 0.30584300 0.60405700 1 H H14 1 0.17211400 0.18388500 0.37518200 1 H H15 1 0.25101900 0.58378500 0.91536500 1 H H16 1 0.12521300 0.78777700 0.31163900 1 H H17 1 0.22606700 0.35676000 0.92571400 1 H H18 1 0.12760400 0.54260700 0.31109600 1 C C19 1 0.52417500 0.76136700 0.52648700 1 C C20 1 0.47582500 0.23863300 0.47351300 1 N N21 1 0.81451600 0.30894300 0.62189000 1 N N22 1 0.72390800 0.75558300 0.51667500 1 N N23 1 0.60367000 0.31148500 0.62343700 1 N N24 1 0.54852000 0.16362200 0.32047300 1 N N25 1 0.45148000 0.83637800 0.67952700 1 N N26 1 0.39633000 0.68851500 0.37656300 1 N N27 1 0.27609200 0.24441700 0.48332500 1 N N28 1 0.18548400 0.69105700 0.37811000 1 O O29 1 0.72642400 0.56492100 0.14539400 1 O O30 1 0.27357600 0.43507900 0.85460600 1 F F31 1 0.95188100 0.01567300 0.20620500 1 F F32 1 0.87038400 0.76074600 0.91398700 1 F F33 1 0.77675600 0.12399100 0.96842400 1 F F34 1 0.22324400 0.87600900 0.03157600 1 F F35 1 0.12961600 0.23925400 0.08601300 1 F F36 1 0.04811900 0.98432700 0.79379500 1 " 765597,mp-765597,False,0.0,-1.4214872773958334,1999,"# generated using pymatgen data_HS2IO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36838000 _cell_length_b 9.77857300 _cell_length_c 11.95346987 _cell_angle_alpha 73.32620232 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HS2IO8 _chemical_formula_sum 'H4 S8 I4 O32' _cell_volume 713.08780950 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.19586300 0.32291900 0.40716300 1 H H1 1 0.30413700 0.82291900 0.40716300 1 H H2 1 0.69586300 0.17708100 0.59283700 1 H H3 1 0.80413700 0.67708100 0.59283700 1 S S4 1 0.10878400 0.31991900 0.10771000 1 S S5 1 0.39121600 0.81991900 0.10771000 1 S S6 1 0.52579400 0.37342200 0.38457700 1 S S7 1 0.97420600 0.87342200 0.38457700 1 S S8 1 0.02579400 0.12657800 0.61542300 1 S S9 1 0.47420600 0.62657800 0.61542300 1 S S10 1 0.60878400 0.18008100 0.89229000 1 S S11 1 0.89121600 0.68008100 0.89229000 1 I I12 1 0.58908500 0.25722800 0.16421600 1 I I13 1 0.91091500 0.75722800 0.16421600 1 I I14 1 0.08908500 0.24277200 0.83578400 1 I I15 1 0.41091500 0.74277200 0.83578400 1 O O16 1 0.01044100 0.24288400 0.02893000 1 O O17 1 0.21284400 0.45207500 0.05200800 1 O O18 1 0.48955900 0.74288400 0.02893000 1 O O19 1 0.28059400 0.20674300 0.18035700 1 O O20 1 0.28715600 0.95207500 0.05200800 1 O O21 1 0.94851200 0.32467800 0.19655800 1 O O22 1 0.21940600 0.70674300 0.18035700 1 O O23 1 0.55148800 0.82467800 0.19655800 1 O O24 1 0.57648200 0.23788700 0.33849700 1 O O25 1 0.63674400 0.49617900 0.31770200 1 O O26 1 0.28691500 0.40254600 0.35846600 1 O O27 1 0.92351800 0.73788700 0.33849700 1 O O28 1 0.05920800 0.18162800 0.49060100 1 O O29 1 0.86325600 0.99617900 0.31770200 1 O O30 1 0.21308500 0.90254600 0.35846600 1 O O31 1 0.55920800 0.31837200 0.50939900 1 O O32 1 0.44079200 0.68162800 0.49060100 1 O O33 1 0.78691500 0.09745400 0.64153400 1 O O34 1 0.13674400 0.00382100 0.68229800 1 O O35 1 0.94079200 0.81837200 0.50939900 1 O O36 1 0.07648200 0.26211300 0.66150300 1 O O37 1 0.71308500 0.59745400 0.64153400 1 O O38 1 0.36325600 0.50382100 0.68229800 1 O O39 1 0.42351800 0.76211300 0.66150300 1 O O40 1 0.44851200 0.17532200 0.80344200 1 O O41 1 0.78059400 0.29325700 0.81964300 1 O O42 1 0.05148800 0.67532200 0.80344200 1 O O43 1 0.71284400 0.04792500 0.94799200 1 O O44 1 0.71940600 0.79325700 0.81964300 1 O O45 1 0.51044100 0.25711600 0.97107000 1 O O46 1 0.78715600 0.54792500 0.94799200 1 O O47 1 0.98955900 0.75711600 0.97107000 1 " 19153,mp-19153,False,0.0,-2.938248651896551,1999,"# generated using pymatgen data_Lu2Mn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00005449 _cell_length_b 7.00005449 _cell_length_c 7.00005449 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2Mn2O7 _chemical_formula_sum 'Lu4 Mn4 O14' _cell_volume 242.54329015 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.12500000 0.12500000 0.12500000 1 Lu Lu1 1 0.62500000 0.12500000 0.12500000 1 Lu Lu2 1 0.12500000 0.12500000 0.62500000 1 Lu Lu3 1 0.12500000 0.62500000 0.12500000 1 Mn Mn4 1 0.62500000 0.62500000 0.62500000 1 Mn Mn5 1 0.12500000 0.62500000 0.62500000 1 Mn Mn6 1 0.62500000 0.62500000 0.12500000 1 Mn Mn7 1 0.62500000 0.12500000 0.62500000 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.25000000 0.25000000 0.25000000 1 O O10 1 0.29156000 0.29156000 0.70844000 1 O O11 1 0.54156000 0.54156000 0.95844000 1 O O12 1 0.70844000 0.29156000 0.70844000 1 O O13 1 0.70844000 0.29156000 0.29156000 1 O O14 1 0.29156000 0.70844000 0.70844000 1 O O15 1 0.29156000 0.70844000 0.29156000 1 O O16 1 0.70844000 0.70844000 0.29156000 1 O O17 1 0.95844000 0.54156000 0.54156000 1 O O18 1 0.54156000 0.95844000 0.95844000 1 O O19 1 0.95844000 0.95844000 0.54156000 1 O O20 1 0.95844000 0.54156000 0.95844000 1 O O21 1 0.54156000 0.95844000 0.54156000 1 " 760697,mp-760697,False,0.018772463928572236,-1.4507661530357143,1999,"# generated using pymatgen data_GaH7(NF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35989049 _cell_length_b 6.35989049 _cell_length_c 7.57668748 _cell_angle_alpha 65.74656634 _cell_angle_beta 65.74656634 _cell_angle_gamma 65.19387925 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaH7(NF2)2 _chemical_formula_sum 'Ga2 H14 N4 F8' _cell_volume 242.87955612 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.79171300 0.79171300 0.92661200 1 H H3 1 0.52892100 0.52892100 0.76645200 1 H H4 1 0.80466800 0.56389300 0.66348200 1 H H5 1 0.56389300 0.80466800 0.66348200 1 H H6 1 0.38407100 0.14112300 0.85648500 1 H H7 1 0.14112300 0.38407100 0.85648500 1 H H8 1 0.63664700 0.63664700 0.51126300 1 H H9 1 0.36335300 0.36335300 0.48873700 1 H H10 1 0.61592900 0.85887700 0.14351500 1 H H11 1 0.85887700 0.61592900 0.14351500 1 H H12 1 0.43610700 0.19533200 0.33651800 1 H H13 1 0.19533200 0.43610700 0.33651800 1 H H14 1 0.47107900 0.47107900 0.23354800 1 H H15 1 0.20828700 0.20828700 0.07338800 1 N N16 1 0.20848900 0.20848900 0.93805100 1 N N17 1 0.63173200 0.63173200 0.64915600 1 N N18 1 0.36826800 0.36826800 0.35084400 1 N N19 1 0.79151100 0.79151100 0.06194900 1 F F20 1 0.72427000 0.27573000 0.00000000 1 F F21 1 0.27573000 0.72427000 0.00000000 1 F F22 1 0.93071600 0.93071600 0.30253400 1 F F23 1 0.66273700 0.05675500 0.64975600 1 F F24 1 0.05675500 0.66273700 0.64975600 1 F F25 1 0.94324500 0.33726300 0.35024400 1 F F26 1 0.33726300 0.94324500 0.35024400 1 F F27 1 0.06928400 0.06928400 0.69746600 1 " 759288,mp-759288,False,0.10726968583332042,-1.0994889952499995,1999,"# generated using pymatgen data_GaH5(NF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33215750 _cell_length_b 6.33215750 _cell_length_c 5.01144601 _cell_angle_alpha 88.57212939 _cell_angle_beta 88.57212939 _cell_angle_gamma 55.11758873 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaH5(NF)2 _chemical_formula_sum 'Ga2 H10 N4 F4' _cell_volume 164.77150459 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.50000000 0.50000000 0.50000000 1 Ga Ga1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.11181300 0.11181300 0.42612800 1 H H3 1 0.04292500 0.34015400 0.21157600 1 H H4 1 0.34015400 0.04292500 0.21157600 1 H H5 1 0.64877700 0.64877700 0.11107400 1 H H6 1 0.72364900 0.72364900 0.40196900 1 H H7 1 0.27635100 0.27635100 0.59803100 1 H H8 1 0.35122300 0.35122300 0.88892600 1 H H9 1 0.65984600 0.95707500 0.78842400 1 H H10 1 0.95707500 0.65984600 0.78842400 1 H H11 1 0.88818700 0.88818700 0.57387200 1 N N12 1 0.64402900 0.64402900 0.31217700 1 N N13 1 0.14319800 0.14319800 0.23231600 1 N N14 1 0.85680200 0.85680200 0.76768400 1 N N15 1 0.35597100 0.35597100 0.68782300 1 F F16 1 0.31041600 0.83194700 0.76414700 1 F F17 1 0.83194700 0.31041600 0.76414700 1 F F18 1 0.16805300 0.68958400 0.23585300 1 F F19 1 0.68958400 0.16805300 0.23585300 1 " 557302,mp-557302,False,0.19181256132812496,-0.37901107343750073,1999,"# generated using pymatgen data_S2NO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49351500 _cell_length_b 8.16418597 _cell_length_c 10.82001842 _cell_angle_alpha 108.35962133 _cell_angle_beta 92.62523545 _cell_angle_gamma 103.49298942 _symmetry_Int_Tables_number 1 _chemical_formula_structural S2NO _chemical_formula_sum 'S8 N4 O4' _cell_volume 363.26505239 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.26989300 0.98473600 0.64846700 1 S S1 1 0.99868000 0.18983100 0.27643600 1 S S2 1 0.00132000 0.81016900 0.72356400 1 S S3 1 0.72030500 0.65451700 0.31932900 1 S S4 1 0.10789400 0.74644800 0.96365500 1 S S5 1 0.89210600 0.25355200 0.03634500 1 S S6 1 0.27969500 0.34548300 0.68067100 1 S S7 1 0.73010700 0.01526400 0.35153300 1 N N8 1 0.20528400 0.84965900 0.86773900 1 N N9 1 0.16330300 0.17343500 0.71503700 1 N N10 1 0.83669700 0.82656500 0.28496300 1 N N11 1 0.79471600 0.15034100 0.13226100 1 O O12 1 0.81601900 0.60425000 0.92498700 1 O O13 1 0.50454900 0.65666100 0.41820500 1 O O14 1 0.18398100 0.39575000 0.07501300 1 O O15 1 0.49545100 0.34333900 0.58179500 1 " 17881,mp-17881,False,0.0,-2.8243939637121214,1999,"# generated using pymatgen data_SrFeP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42514203 _cell_length_b 8.39130500 _cell_length_c 12.91671937 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.21390160 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFeP2O7 _chemical_formula_sum 'Sr4 Fe4 P8 O28' _cell_volume 588.01691224 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.71337300 0.83684600 0.77775600 1 Sr Sr1 1 0.78662700 0.33684600 0.72224400 1 Sr Sr2 1 0.28662600 0.16315500 0.22224500 1 Sr Sr3 1 0.21337300 0.66315500 0.27775600 1 Fe Fe4 1 0.68131800 0.84915700 0.10519500 1 Fe Fe5 1 0.31868200 0.15084300 0.89480400 1 Fe Fe6 1 0.81868100 0.34915700 0.39480500 1 Fe Fe7 1 0.18131800 0.65084300 0.60519500 1 P P8 1 0.68880700 0.70006800 0.48025500 1 P P9 1 0.81119300 0.20006800 0.01974500 1 P P10 1 0.31119400 0.29993100 0.51974600 1 P P11 1 0.18880600 0.79993100 0.98025400 1 P P12 1 0.24936800 0.53724800 0.83398500 1 P P13 1 0.74936700 0.96275100 0.33398500 1 P P14 1 0.75063200 0.46275100 0.16601500 1 P P15 1 0.25063200 0.03724900 0.66601500 1 O O16 1 0.05163200 0.61973100 0.76663500 1 O O17 1 0.44836900 0.11973200 0.73336500 1 O O18 1 0.94837000 0.38026900 0.23336500 1 O O19 1 0.55163100 0.88026900 0.26663500 1 O O20 1 0.41039000 0.67016200 0.47056300 1 O O21 1 0.08960900 0.17016200 0.02943700 1 O O22 1 0.58961000 0.32983800 0.52943700 1 O O23 1 0.91039100 0.82983800 0.97056300 1 O O24 1 0.74021000 0.88429500 0.44848400 1 O O25 1 0.75979100 0.38429500 0.05151600 1 O O26 1 0.25979000 0.11570500 0.55151500 1 O O27 1 0.24021000 0.61570500 0.94848500 1 O O28 1 0.79327700 0.68779200 0.59050200 1 O O29 1 0.70672100 0.18779200 0.90949800 1 O O30 1 0.20672200 0.31220700 0.40949800 1 O O31 1 0.29327800 0.81220800 0.09050300 1 O O32 1 0.82416600 0.63743800 0.15157300 1 O O33 1 0.67583300 0.13743900 0.34842700 1 O O34 1 0.17583300 0.36256100 0.84842700 1 O O35 1 0.32416700 0.86256100 0.65157300 1 O O36 1 0.66423000 0.09658900 0.09723100 1 O O37 1 0.83577100 0.59659000 0.40277000 1 O O38 1 0.50968300 0.55964800 0.79229600 1 O O39 1 0.16423100 0.40341100 0.59723000 1 O O40 1 0.00968400 0.94035100 0.29229600 1 O O41 1 0.49031600 0.44035100 0.20770300 1 O O42 1 0.99031700 0.05964800 0.70770400 1 O O43 1 0.33576900 0.90341000 0.90277000 1 " 758953,mp-758953,False,0.008160457954545564,-0.5551531874621208,1999,"# generated using pymatgen data_P2H12BrN7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09279200 _cell_length_b 7.53118074 _cell_length_c 11.32095962 _cell_angle_alpha 108.63591037 _cell_angle_beta 104.46291933 _cell_angle_gamma 90.68150072 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2H12BrN7 _chemical_formula_sum 'P4 H24 Br2 N14' _cell_volume 474.25004140 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.22512200 0.31089700 0.06593600 1 P P1 1 0.40379200 0.64098800 0.29921000 1 P P2 1 0.59620800 0.35901200 0.70079000 1 P P3 1 0.77487800 0.68910300 0.93406400 1 H H4 1 0.09892800 0.74278200 0.87831500 1 H H5 1 0.19215000 0.15544400 0.84776800 1 H H6 1 0.37766700 0.35616300 0.90914100 1 H H7 1 0.24809900 0.47743600 0.65664300 1 H H8 1 0.24607100 0.26197200 0.54743900 1 H H9 1 0.22464600 0.64373800 0.45805100 1 H H10 1 0.18001700 0.42787200 0.34008600 1 H H11 1 0.21449600 0.91095300 0.32262900 1 H H12 1 0.50407400 0.83149800 0.81897100 1 H H13 1 0.15501300 0.66651200 0.00876500 1 H H14 1 0.50012800 0.04513100 0.66674300 1 H H15 1 0.24570800 0.02486300 0.09645700 1 H H16 1 0.75429200 0.97513700 0.90354300 1 H H17 1 0.49987200 0.95486900 0.33325700 1 H H18 1 0.84498700 0.33348800 0.99123500 1 H H19 1 0.49592600 0.16850200 0.18102900 1 H H20 1 0.78550400 0.08904700 0.67737100 1 H H21 1 0.81998300 0.57212800 0.65991400 1 H H22 1 0.77535400 0.35626200 0.54194900 1 H H23 1 0.75392900 0.73802800 0.45256100 1 H H24 1 0.75190100 0.52256400 0.34335700 1 H H25 1 0.62233300 0.64383700 0.09085900 1 H H26 1 0.80785000 0.84455600 0.15223200 1 H H27 1 0.90107200 0.25721800 0.12168500 1 Br Br28 1 0.12712500 0.83761700 0.67316200 1 Br Br29 1 0.87287500 0.16238300 0.32683800 1 N N30 1 0.05280600 0.74076200 0.95926100 1 N N31 1 0.24537900 0.28305800 0.91956100 1 N N32 1 0.32007100 0.35329700 0.63834200 1 N N33 1 0.22280000 0.56885100 0.36443300 1 N N34 1 0.37257800 0.86501600 0.33261200 1 N N35 1 0.64726600 0.48424200 0.85108100 1 N N36 1 0.67533300 0.84090000 0.86207700 1 N N37 1 0.32466700 0.15910000 0.13792300 1 N N38 1 0.35273400 0.51575800 0.14891900 1 N N39 1 0.62742200 0.13498400 0.66738800 1 N N40 1 0.77720000 0.43114900 0.63556700 1 N N41 1 0.67992900 0.64670300 0.36165800 1 N N42 1 0.75462100 0.71694200 0.08043900 1 N N43 1 0.94719400 0.25923800 0.04073900 1 " 1205126,mp-1205126,False,0.02453081897960452,-2.4119481813265304,1999,"# generated using pymatgen data_Ba9Pr6Br34 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.32423300 _cell_length_b 14.32423300 _cell_length_c 14.32423300 _cell_angle_alpha 130.28714153 _cell_angle_beta 130.28714153 _cell_angle_gamma 72.94813739 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba9Pr6Br34 _chemical_formula_sum 'Ba9 Pr6 Br34' _cell_volume 1670.36701873 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 0.15862000 0.70503900 0.17935400 1 Ba Ba2 1 0.52568500 0.97926600 0.82064600 1 Ba Ba3 1 0.97926600 0.15862000 0.45358100 1 Ba Ba4 1 0.70503900 0.52568500 0.54641900 1 Ba Ba5 1 0.84138000 0.29496100 0.82064600 1 Ba Ba6 1 0.47431500 0.02073400 0.17935400 1 Ba Ba7 1 0.02073400 0.84138000 0.54641900 1 Ba Ba8 1 0.29496100 0.47431500 0.45358100 1 Pr Pr9 1 0.68760100 0.68760100 0.00000000 1 Pr Pr10 1 0.31239900 0.31239900 0.00000000 1 Pr Pr11 1 0.17821800 0.60802700 0.78624600 1 Pr Pr12 1 0.82178200 0.39197300 0.21375400 1 Pr Pr13 1 0.39197300 0.17821800 0.57019100 1 Pr Pr14 1 0.60802700 0.82178200 0.42980900 1 Br Br15 1 0.92183300 0.42183300 0.50000000 1 Br Br16 1 0.42183300 0.92183300 0.50000000 1 Br Br17 1 0.07816700 0.57816700 0.50000000 1 Br Br18 1 0.57816700 0.07816700 0.50000000 1 Br Br19 1 0.75000000 0.25000000 0.50000000 1 Br Br20 1 0.25000000 0.75000000 0.50000000 1 Br Br21 1 0.00400600 0.70800100 0.87359100 1 Br Br22 1 0.83441000 0.13041500 0.12640900 1 Br Br23 1 0.13041500 0.00400600 0.29600400 1 Br Br24 1 0.70800100 0.83441000 0.70399600 1 Br Br25 1 0.99599400 0.29199900 0.12640900 1 Br Br26 1 0.16559000 0.86958500 0.87359100 1 Br Br27 1 0.86958500 0.99599400 0.70399600 1 Br Br28 1 0.29199900 0.16559000 0.29600400 1 Br Br29 1 0.95475900 0.85101200 0.28491300 1 Br Br30 1 0.56609900 0.66984600 0.71508700 1 Br Br31 1 0.66984600 0.95475900 0.10374700 1 Br Br32 1 0.85101200 0.56609900 0.89625300 1 Br Br33 1 0.04524100 0.14898800 0.71508700 1 Br Br34 1 0.43390100 0.33015400 0.28491300 1 Br Br35 1 0.33015400 0.04524100 0.89625300 1 Br Br36 1 0.14898800 0.43390100 0.10374700 1 Br Br37 1 0.35722300 0.78175300 0.13897700 1 Br Br38 1 0.64277700 0.21824700 0.86102300 1 Br Br39 1 0.21824700 0.35722300 0.57547000 1 Br Br40 1 0.78175300 0.64277700 0.42453000 1 Br Br41 1 0.55044100 0.41118300 0.71683200 1 Br Br42 1 0.69435100 0.83360900 0.28316800 1 Br Br43 1 0.83360900 0.55044100 0.13925800 1 Br Br44 1 0.41118300 0.69435100 0.86074200 1 Br Br45 1 0.44955900 0.58881700 0.28316800 1 Br Br46 1 0.30564900 0.16639100 0.71683200 1 Br Br47 1 0.16639100 0.44955900 0.86074200 1 Br Br48 1 0.58881700 0.30564900 0.13925800 1 " 19166,mp-19166,False,0.0,-2.2750229888636357,1999,"# generated using pymatgen data_Sr3NiPtO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39972361 _cell_length_b 9.39972311 _cell_length_c 9.39972346 _cell_angle_alpha 118.00394169 _cell_angle_beta 61.99605438 _cell_angle_gamma 118.00394038 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3NiPtO6 _chemical_formula_sum 'Sr12 Ni4 Pt4 O24' _cell_volume 613.47983857 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.62500000 0.01087400 0.26087400 1 Sr Sr1 1 0.12500000 0.51087400 0.76087400 1 Sr Sr2 1 0.26087400 0.37500000 0.98912600 1 Sr Sr3 1 0.76087400 0.87500000 0.48912600 1 Sr Sr4 1 0.51087400 0.76087400 0.87500000 1 Sr Sr5 1 0.01087400 0.26087400 0.37500000 1 Sr Sr6 1 0.87500000 0.48912600 0.23912600 1 Sr Sr7 1 0.37500000 0.98912600 0.73912600 1 Sr Sr8 1 0.23912600 0.12500000 0.51087400 1 Sr Sr9 1 0.73912600 0.62500000 0.01087400 1 Sr Sr10 1 0.98912600 0.73912600 0.62500000 1 Sr Sr11 1 0.48912600 0.23912600 0.12500000 1 Ni Ni12 1 0.62500000 0.37500000 0.62500000 1 Ni Ni13 1 0.87500000 0.12500000 0.87500000 1 Ni Ni14 1 0.12500000 0.87500000 0.12500000 1 Ni Ni15 1 0.37500000 0.62500000 0.37500000 1 Pt Pt16 1 0.00000000 0.00000000 0.00000000 1 Pt Pt17 1 0.50000000 0.50000000 0.50000000 1 Pt Pt18 1 0.25000000 0.75000000 0.25000000 1 Pt Pt19 1 0.75000000 0.25000000 0.75000000 1 O O20 1 0.13319300 0.54291800 0.33238900 1 O O21 1 0.63319300 0.04291800 0.83238900 1 O O22 1 0.33238900 0.86680700 0.45708200 1 O O23 1 0.83238900 0.36680700 0.95708200 1 O O24 1 0.45708200 0.66761100 0.13319300 1 O O25 1 0.95708200 0.16761100 0.63319300 1 O O26 1 0.79291800 0.88319300 0.91761100 1 O O27 1 0.29291800 0.38319300 0.41761100 1 O O28 1 0.91761100 0.20708200 0.11680700 1 O O29 1 0.41761100 0.70708200 0.61680700 1 O O30 1 0.11680700 0.08238900 0.79291800 1 O O31 1 0.61680700 0.58238900 0.29291800 1 O O32 1 0.36680700 0.95708200 0.16761100 1 O O33 1 0.86680700 0.45708200 0.66761100 1 O O34 1 0.16761100 0.63319300 0.04291800 1 O O35 1 0.66761100 0.13319300 0.54291800 1 O O36 1 0.04291800 0.83238900 0.36680700 1 O O37 1 0.54291800 0.33238900 0.86680700 1 O O38 1 0.70708200 0.61680700 0.58238900 1 O O39 1 0.20708200 0.11680700 0.08238900 1 O O40 1 0.38319300 0.41761100 0.70708200 1 O O41 1 0.88319300 0.91761100 0.20708200 1 O O42 1 0.58238900 0.29291800 0.38319300 1 O O43 1 0.08238900 0.79291800 0.88319300 1 " 17133,mp-17133,False,0.0,-1.0344159277777782,1999,"# generated using pymatgen data_Ba3(AlN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27119200 _cell_length_b 10.18969300 _cell_length_c 10.31969000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(AlN2)2 _chemical_formula_sum 'Ba12 Al8 N16' _cell_volume 659.44388956 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.90871500 0.50000000 1 Ba Ba1 1 0.25000000 0.59128500 0.00000000 1 Ba Ba2 1 0.75000000 0.09128500 0.50000000 1 Ba Ba3 1 0.75000000 0.40871500 0.00000000 1 Ba Ba4 1 0.11462900 0.91328100 0.15483000 1 Ba Ba5 1 0.11462900 0.58671900 0.34517000 1 Ba Ba6 1 0.38537100 0.58671900 0.65483000 1 Ba Ba7 1 0.38537100 0.91328100 0.84517000 1 Ba Ba8 1 0.88537100 0.08671900 0.84517000 1 Ba Ba9 1 0.88537100 0.41328100 0.65483000 1 Ba Ba10 1 0.61462900 0.41328100 0.34517000 1 Ba Ba11 1 0.61462900 0.08671900 0.15483000 1 Al Al12 1 0.25000000 0.26772600 0.00000000 1 Al Al13 1 0.25000000 0.23227400 0.50000000 1 Al Al14 1 0.75000000 0.73227400 0.00000000 1 Al Al15 1 0.75000000 0.76772600 0.50000000 1 Al Al16 1 0.82634000 0.75000000 0.75000000 1 Al Al17 1 0.32634000 0.25000000 0.75000000 1 Al Al18 1 0.17366000 0.25000000 0.25000000 1 Al Al19 1 0.67366000 0.75000000 0.25000000 1 N N20 1 0.85741800 0.63433900 0.14466300 1 N N21 1 0.85741800 0.86566100 0.35533700 1 N N22 1 0.64258200 0.86566100 0.64466300 1 N N23 1 0.64258200 0.63433900 0.85533700 1 N N24 1 0.14258200 0.36566100 0.85533700 1 N N25 1 0.14258200 0.13433900 0.64466300 1 N N26 1 0.35741800 0.13433900 0.35533700 1 N N27 1 0.35741800 0.36566100 0.14466300 1 N N28 1 0.53536100 0.82777300 0.09948500 1 N N29 1 0.53536100 0.67222700 0.40051500 1 N N30 1 0.96463900 0.67222700 0.59948500 1 N N31 1 0.96463900 0.82777300 0.90051500 1 N N32 1 0.46463900 0.32777300 0.59948500 1 N N33 1 0.03536100 0.32777300 0.40051500 1 N N34 1 0.03536100 0.17222700 0.09948500 1 N N35 1 0.46463900 0.17222700 0.90051500 1 " 1103648,mp-1103648,False,0.47630219931818285,-1.022291803636363,1999,"# generated using pymatgen data_Hg(C2F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12972400 _cell_length_b 5.92515511 _cell_length_c 6.69322270 _cell_angle_alpha 104.50208598 _cell_angle_beta 109.01460250 _cell_angle_gamma 106.47061414 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg(C2F3)2 _chemical_formula_sum 'Hg1 C4 F6' _cell_volume 170.75236569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 C C1 1 0.78973700 0.86677900 0.19163400 1 C C2 1 0.21026300 0.13322100 0.80836600 1 C C3 1 0.80644300 0.67613700 0.26141700 1 C C4 1 0.19355700 0.32386300 0.73858300 1 F F5 1 0.96946600 0.54606400 0.21783300 1 F F6 1 0.03053400 0.45393600 0.78216700 1 F F7 1 0.61549900 0.98383700 0.25488500 1 F F8 1 0.38450100 0.01616300 0.74511500 1 F F9 1 0.66972000 0.59055600 0.38312600 1 F F10 1 0.33028000 0.40944400 0.61687400 1 " 758662,mp-758662,False,0.0006539161079528455,-2.8232127484469696,1999,"# generated using pymatgen data_Ba2GaP4HO14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84903600 _cell_length_b 7.66363984 _cell_length_c 8.68009654 _cell_angle_alpha 108.07905052 _cell_angle_beta 97.03796422 _cell_angle_gamma 105.77939730 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2GaP4HO14 _chemical_formula_sum 'Ba2 Ga1 P4 H1 O14' _cell_volume 287.43546587 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.14596700 0.47356600 0.74097600 1 Ba Ba1 1 0.85403300 0.52643400 0.25902400 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.45422900 0.81701100 0.13868700 1 P P4 1 0.62549100 0.82815400 0.62577200 1 P P5 1 0.37450900 0.17184600 0.37422800 1 P P6 1 0.54577100 0.18298900 0.86131300 1 H H7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.26090500 0.83777900 0.99493500 1 O O9 1 0.33412800 0.66937100 0.53308600 1 O O10 1 0.42055300 0.96034800 0.31148800 1 O O11 1 0.21990400 0.13239500 0.86761800 1 O O12 1 0.15656600 0.14804600 0.48835900 1 O O13 1 0.34397900 0.61239000 0.14195500 1 O O14 1 0.25185200 0.20693600 0.21727400 1 O O15 1 0.74814800 0.79306400 0.78272600 1 O O16 1 0.65602100 0.38761000 0.85804500 1 O O17 1 0.84343400 0.85195400 0.51164100 1 O O18 1 0.78009600 0.86760500 0.13238200 1 O O19 1 0.57944700 0.03965200 0.68851200 1 O O20 1 0.66587200 0.33062900 0.46691400 1 O O21 1 0.73909500 0.16222100 0.00506500 1 " 17353,mp-17353,False,0.02680714788195182,-2.4740294659999997,1999,"# generated using pymatgen data_KV6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88747842 _cell_length_b 5.88747842 _cell_length_c 13.61907000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000475 _symmetry_Int_Tables_number 1 _chemical_formula_structural KV6O11 _chemical_formula_sum 'K2 V12 O22' _cell_volume 408.82431705 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33333300 0.66666700 0.25000000 1 K K1 1 0.66666700 0.33333300 0.75000000 1 V V2 1 0.50000000 0.50000000 0.00000000 1 V V3 1 0.00000000 0.00000000 0.35097800 1 V V4 1 0.00000000 0.00000000 0.64902200 1 V V5 1 0.00000000 0.00000000 0.14902200 1 V V6 1 0.50000000 0.00000000 0.50000000 1 V V7 1 0.00000000 0.00000000 0.85097800 1 V V8 1 0.00000000 0.50000000 0.00000000 1 V V9 1 0.00000000 0.50000000 0.50000000 1 V V10 1 0.50000000 0.50000000 0.50000000 1 V V11 1 0.50000000 0.00000000 0.00000000 1 V V12 1 0.33333300 0.66666700 0.75000000 1 V V13 1 0.66666700 0.33333300 0.25000000 1 O O14 1 0.66666700 0.33333300 0.41697000 1 O O15 1 0.33333300 0.66666700 0.91697000 1 O O16 1 0.66666700 0.33333300 0.08303000 1 O O17 1 0.33333300 0.66666700 0.58303000 1 O O18 1 0.85230600 0.70461300 0.25000000 1 O O19 1 0.14769400 0.85230600 0.75000000 1 O O20 1 0.70461300 0.85230600 0.75000000 1 O O21 1 0.29538700 0.14769400 0.25000000 1 O O22 1 0.85230600 0.14769400 0.25000000 1 O O23 1 0.14769400 0.29538700 0.75000000 1 O O24 1 0.82625400 0.65250800 0.92593100 1 O O25 1 0.17374600 0.82625400 0.42593100 1 O O26 1 0.65250800 0.82625400 0.42593100 1 O O27 1 0.34749200 0.17374600 0.92593100 1 O O28 1 0.17374600 0.34749200 0.07406900 1 O O29 1 0.82625400 0.17374600 0.57406900 1 O O30 1 0.34749200 0.17374600 0.57406900 1 O O31 1 0.65250800 0.82625400 0.07406900 1 O O32 1 0.82625400 0.17374600 0.92593100 1 O O33 1 0.82625400 0.65250800 0.57406900 1 O O34 1 0.17374600 0.34749200 0.42593100 1 O O35 1 0.17374600 0.82625400 0.07406900 1 " 863292,mp-863292,False,0.03355198838890239,-2.52868802875479,1999,"# generated using pymatgen data_Na3VP2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47005300 _cell_length_b 6.31857200 _cell_length_c 9.76674824 _cell_angle_alpha 71.37119234 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3VP2O9 _chemical_formula_sum 'Na6 V2 P4 O18' _cell_volume 378.36020524 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.49235200 0.22343500 0.17504900 1 Na Na1 1 0.99235200 0.77656500 0.82495100 1 Na Na2 1 0.50764800 0.77656500 0.82495100 1 Na Na3 1 0.00764800 0.22343500 0.17504900 1 Na Na4 1 0.75000000 0.73153100 0.18024600 1 Na Na5 1 0.25000000 0.26846900 0.81975400 1 V V6 1 0.75000000 0.21208300 0.57815100 1 V V7 1 0.25000000 0.78791700 0.42184900 1 P P8 1 0.75000000 0.75652500 0.49975900 1 P P9 1 0.25000000 0.24347500 0.50024100 1 P P10 1 0.75000000 0.26029000 0.90300200 1 P P11 1 0.25000000 0.73971000 0.09699800 1 O O12 1 0.75000000 0.87906500 0.61455100 1 O O13 1 0.25000000 0.12093500 0.38544900 1 O O14 1 0.44156100 0.18531200 0.60071700 1 O O15 1 0.94156100 0.81468800 0.39928300 1 O O16 1 0.55843900 0.81468800 0.39928300 1 O O17 1 0.05843900 0.18531200 0.60071700 1 O O18 1 0.25000000 0.72220800 0.60011600 1 O O19 1 0.75000000 0.27779200 0.39988400 1 O O20 1 0.25000000 0.49621500 0.41337000 1 O O21 1 0.75000000 0.50378500 0.58663000 1 O O22 1 0.25000000 0.89046100 0.20505400 1 O O23 1 0.75000000 0.10953900 0.79494600 1 O O24 1 0.25000000 0.90307700 0.94027500 1 O O25 1 0.75000000 0.09692300 0.05972500 1 O O26 1 0.44867300 0.59914400 0.12466200 1 O O27 1 0.94867300 0.40085600 0.87533800 1 O O28 1 0.55132700 0.40085600 0.87533800 1 O O29 1 0.05132700 0.59914400 0.12466200 1 " 17538,mp-17538,False,0.0,-1.1633411308616068,1999,"# generated using pymatgen data_K3SbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.98064000 _cell_length_b 9.98064000 _cell_length_c 9.98064000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3SbSe3 _chemical_formula_sum 'K12 Sb4 Se12' _cell_volume 994.20323703 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.81737600 0.18262400 0.68262400 1 K K1 1 0.18785900 0.31214100 0.68785900 1 K K2 1 0.31214100 0.68785900 0.18785900 1 K K3 1 0.68785900 0.18785900 0.31214100 1 K K4 1 0.81214100 0.81214100 0.81214100 1 K K5 1 0.42165500 0.07834500 0.92165500 1 K K6 1 0.07834500 0.92165500 0.42165500 1 K K7 1 0.92165500 0.42165500 0.07834500 1 K K8 1 0.57834500 0.57834500 0.57834500 1 K K9 1 0.68262400 0.81737600 0.18262400 1 K K10 1 0.18262400 0.68262400 0.81737600 1 K K11 1 0.31737600 0.31737600 0.31737600 1 Sb Sb12 1 0.02770900 0.02770900 0.02770900 1 Sb Sb13 1 0.47229100 0.97229100 0.52770900 1 Sb Sb14 1 0.52770900 0.47229100 0.97229100 1 Sb Sb15 1 0.97229100 0.52770900 0.47229100 1 Se Se16 1 0.22084000 0.60239200 0.49737500 1 Se Se17 1 0.77916000 0.10239200 0.00262500 1 Se Se18 1 0.99737500 0.27916000 0.39760800 1 Se Se19 1 0.72084000 0.89760800 0.50262500 1 Se Se20 1 0.10239200 0.00262500 0.77916000 1 Se Se21 1 0.50262500 0.72084000 0.89760800 1 Se Se22 1 0.00262500 0.77916000 0.10239200 1 Se Se23 1 0.39760800 0.99737500 0.27916000 1 Se Se24 1 0.49737500 0.22084000 0.60239200 1 Se Se25 1 0.89760800 0.50262500 0.72084000 1 Se Se26 1 0.60239200 0.49737500 0.22084000 1 Se Se27 1 0.27916000 0.39760800 0.99737500 1 " 17552,mp-17552,False,0.020313684333337356,-3.427721056333335,1999,"# generated using pymatgen data_CaSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.90945175 _cell_length_b 6.90945175 _cell_length_c 10.61770469 _cell_angle_alpha 71.70554429 _cell_angle_beta 71.70554429 _cell_angle_gamma 60.25371636 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiO3 _chemical_formula_sum 'Ca6 Si6 O18' _cell_volume 410.09472876 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.50000000 1 Ca Ca1 1 0.50000000 0.00000000 0.00000000 1 Ca Ca2 1 0.15072000 0.67372700 0.99900100 1 Ca Ca3 1 0.32627300 0.84928000 0.50099900 1 Ca Ca4 1 0.84928000 0.32627300 0.00099900 1 Ca Ca5 1 0.67372700 0.15072000 0.49900100 1 Si Si6 1 0.83959900 0.16040100 0.75000000 1 Si Si7 1 0.16040100 0.83959900 0.25000000 1 Si Si8 1 0.32511600 0.41921900 0.74467700 1 Si Si9 1 0.58078100 0.67488400 0.75532300 1 Si Si10 1 0.67488400 0.58078100 0.25532300 1 Si Si11 1 0.41921900 0.32511600 0.24467700 1 O O12 1 0.35793600 0.64206400 0.75000000 1 O O13 1 0.64206400 0.35793600 0.25000000 1 O O14 1 0.89337900 0.00686400 0.89473100 1 O O15 1 0.99313600 0.10662100 0.60526900 1 O O16 1 0.10662100 0.99313600 0.10526900 1 O O17 1 0.00686400 0.89337900 0.39473100 1 O O18 1 0.58211500 0.19489800 0.74751300 1 O O19 1 0.80510200 0.41788500 0.75248700 1 O O20 1 0.41788500 0.80510200 0.25248700 1 O O21 1 0.19489800 0.58211500 0.24751300 1 O O22 1 0.17074000 0.37190800 0.88796800 1 O O23 1 0.62809200 0.82926000 0.61203200 1 O O24 1 0.46778300 0.27566200 0.09661700 1 O O25 1 0.72433800 0.53221700 0.40338300 1 O O26 1 0.53221700 0.72433800 0.90338300 1 O O27 1 0.27566200 0.46778300 0.59661700 1 O O28 1 0.37190800 0.17074000 0.38796800 1 O O29 1 0.82926000 0.62809200 0.11203200 1 " 22284,mp-22284,False,0.0,-0.7652059997222219,1999,"# generated using pymatgen data_SrInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56854600 _cell_length_b 7.66153600 _cell_length_c 8.62549200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrInPt _chemical_formula_sum 'Sr4 In4 Pt4' _cell_volume 301.91015798 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.96965200 0.67862800 1 Sr Sr1 1 0.25000000 0.03034800 0.32137200 1 Sr Sr2 1 0.75000000 0.46965200 0.82137200 1 Sr Sr3 1 0.25000000 0.53034800 0.17862800 1 In In4 1 0.75000000 0.35258600 0.43529100 1 In In5 1 0.25000000 0.14741400 0.93529100 1 In In6 1 0.25000000 0.64741400 0.56470900 1 In In7 1 0.75000000 0.85258600 0.06470900 1 Pt Pt8 1 0.25000000 0.77769400 0.87946500 1 Pt Pt9 1 0.25000000 0.27769400 0.62053500 1 Pt Pt10 1 0.75000000 0.72230600 0.37946500 1 Pt Pt11 1 0.75000000 0.22230600 0.12053500 1 " 24657,mp-24657,False,0.0,-2.033474704460784,1999,"# generated using pymatgen data_ZnBP2H4NO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52078200 _cell_length_b 7.83192022 _cell_length_c 7.87831815 _cell_angle_alpha 60.63998894 _cell_angle_beta 76.66195947 _cell_angle_gamma 64.69769940 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnBP2H4NO8 _chemical_formula_sum 'Zn2 B2 P4 H8 N2 O16' _cell_volume 365.51361990 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.80597200 0.74773800 0.54794500 1 Zn Zn1 1 0.19402800 0.25226200 0.45205500 1 B B2 1 0.69652200 0.08413400 0.99666700 1 B B3 1 0.30347800 0.91586600 0.00333300 1 P P4 1 0.54058100 0.08685600 0.70078200 1 P P5 1 0.02783300 0.72757400 0.16606100 1 P P6 1 0.97216700 0.27242600 0.83393900 1 P P7 1 0.45941900 0.91314400 0.29921800 1 H H8 1 0.39033300 0.48183400 0.74842900 1 H H9 1 0.60966700 0.51816600 0.25157100 1 H H10 1 0.85658200 0.43616300 0.22668100 1 H H11 1 0.14341800 0.56383700 0.77331900 1 H H12 1 0.73169700 0.35769800 0.14097600 1 H H13 1 0.25335000 0.73971400 0.61801900 1 H H14 1 0.26830300 0.64230200 0.85902400 1 H H15 1 0.74665000 0.26028600 0.38198100 1 N N16 1 0.73560800 0.39316800 0.25030100 1 N N17 1 0.26439200 0.60683200 0.74969900 1 O O18 1 0.15755200 0.12788300 0.96649000 1 O O19 1 0.01030600 0.77159500 0.33784900 1 O O20 1 0.26965100 0.01411700 0.39410900 1 O O21 1 0.58453100 0.17551900 0.82060300 1 O O22 1 0.41546900 0.82448100 0.17939700 1 O O23 1 0.84244800 0.87211700 0.03351000 1 O O24 1 0.98969400 0.22840500 0.66215100 1 O O25 1 0.73034900 0.98588300 0.60589100 1 O O26 1 0.94202100 0.49886200 0.78370000 1 O O27 1 0.05797900 0.50113800 0.21630000 1 O O28 1 0.78721100 0.23185200 0.96807800 1 O O29 1 0.21278900 0.76814800 0.03192200 1 O O30 1 0.60604300 0.72063700 0.45205000 1 O O31 1 0.39395700 0.27936300 0.54795000 1 O O32 1 0.55216200 0.08440500 0.16151300 1 O O33 1 0.44783800 0.91559500 0.83848700 1 " 22274,mp-22274,False,0.0,-0.6349967894444433,1999,"# generated using pymatgen data_HoTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02094200 _cell_length_b 4.02094200 _cell_length_c 7.54074900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoTiSi _chemical_formula_sum 'Ho2 Ti2 Si2' _cell_volume 121.91863805 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.34431500 1 Ho Ho1 1 0.50000000 0.00000000 0.65568500 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.76064500 1 Si Si5 1 0.50000000 0.00000000 0.23935500 1 " 24670,mp-24670,False,0.11784175543652875,-0.5280978713157906,1999,"# generated using pymatgen data_Zr6Al2CoH10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.13331800 _cell_length_b 8.13331800 _cell_length_c 7.13059200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999996 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Al2CoH10 _chemical_formula_sum 'Zr12 Al4 Co2 H20' _cell_volume 408.49968380 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.73775000 0.00000000 0.50000000 1 Zr Zr1 1 0.26225000 0.26225000 0.00000000 1 Zr Zr2 1 0.00000000 0.73775000 0.00000000 1 Zr Zr3 1 0.00000000 0.73775000 0.50000000 1 Zr Zr4 1 0.26225000 0.26225000 0.50000000 1 Zr Zr5 1 0.73775000 0.00000000 0.00000000 1 Zr Zr6 1 0.04866200 0.42285900 0.75000000 1 Zr Zr7 1 0.57714100 0.62580300 0.75000000 1 Zr Zr8 1 0.37419700 0.95133800 0.75000000 1 Zr Zr9 1 0.95133800 0.37419700 0.25000000 1 Zr Zr10 1 0.62580300 0.57714100 0.25000000 1 Zr Zr11 1 0.42285900 0.04866200 0.25000000 1 Al Al12 1 0.66666700 0.33333300 0.55245300 1 Al Al13 1 0.66666700 0.33333300 0.94754700 1 Al Al14 1 0.33333300 0.66666700 0.44754700 1 Al Al15 1 0.33333300 0.66666700 0.05245300 1 Co Co16 1 0.00000000 0.00000000 0.75000000 1 Co Co17 1 0.00000000 0.00000000 0.25000000 1 H H18 1 0.00000000 0.00000000 0.50000000 1 H H19 1 0.00000000 0.00000000 0.00000000 1 H H20 1 0.27874000 0.00000000 0.50000000 1 H H21 1 0.72126000 0.72126000 0.00000000 1 H H22 1 0.00000000 0.27874000 0.00000000 1 H H23 1 0.00000000 0.27874000 0.50000000 1 H H24 1 0.72126000 0.72126000 0.50000000 1 H H25 1 0.27874000 0.00000000 0.00000000 1 H H26 1 0.29480800 0.41010900 0.75000000 1 H H27 1 0.58989100 0.88469900 0.75000000 1 H H28 1 0.11530100 0.70519200 0.75000000 1 H H29 1 0.70519200 0.11530100 0.25000000 1 H H30 1 0.88469900 0.58989100 0.25000000 1 H H31 1 0.41010900 0.29480800 0.25000000 1 H H32 1 0.23471600 0.11554900 0.75000000 1 H H33 1 0.88445100 0.11916700 0.75000000 1 H H34 1 0.88083300 0.76528400 0.75000000 1 H H35 1 0.76528400 0.88083300 0.25000000 1 H H36 1 0.11554900 0.23471600 0.25000000 1 H H37 1 0.11916700 0.88445100 0.25000000 1 " 24672,mp-24672,False,0.08566894631578759,-0.5511073628947386,1999,"# generated using pymatgen data_Zr6Ni(SnH5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16474648 _cell_length_b 8.16474648 _cell_length_c 7.36734600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000385 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6Ni(SnH5)2 _chemical_formula_sum 'Zr12 Ni2 Sn4 H20' _cell_volume 425.33105101 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.95252800 0.36815200 0.25000000 1 Zr Zr1 1 0.36815200 0.95252800 0.75000000 1 Zr Zr2 1 0.41562400 0.04747200 0.25000000 1 Zr Zr3 1 0.63184800 0.58437600 0.25000000 1 Zr Zr4 1 0.74144200 0.00000000 0.50000000 1 Zr Zr5 1 0.25855800 0.25855800 0.00000000 1 Zr Zr6 1 0.00000000 0.74144200 0.00000000 1 Zr Zr7 1 0.00000000 0.74144200 0.50000000 1 Zr Zr8 1 0.25855800 0.25855800 0.50000000 1 Zr Zr9 1 0.74144200 0.00000000 0.00000000 1 Zr Zr10 1 0.04747200 0.41562400 0.75000000 1 Zr Zr11 1 0.58437600 0.63184800 0.75000000 1 Ni Ni12 1 0.00000000 0.00000000 0.75000000 1 Ni Ni13 1 0.00000000 0.00000000 0.25000000 1 Sn Sn14 1 0.33333300 0.66666700 0.04043600 1 Sn Sn15 1 0.33333300 0.66666700 0.45956400 1 Sn Sn16 1 0.66666700 0.33333300 0.95956400 1 Sn Sn17 1 0.66666700 0.33333300 0.54043600 1 H H18 1 0.00000000 0.00000000 0.50000000 1 H H19 1 0.00000000 0.00000000 0.00000000 1 H H20 1 0.27327900 0.00000000 0.50000000 1 H H21 1 0.72672100 0.72672100 0.00000000 1 H H22 1 0.00000000 0.27327900 0.00000000 1 H H23 1 0.00000000 0.27327900 0.50000000 1 H H24 1 0.72672100 0.72672100 0.50000000 1 H H25 1 0.27327900 0.00000000 0.00000000 1 H H26 1 0.29711500 0.40148000 0.75000000 1 H H27 1 0.59852000 0.89563600 0.75000000 1 H H28 1 0.10436400 0.70288500 0.75000000 1 H H29 1 0.70288500 0.10436400 0.25000000 1 H H30 1 0.89563600 0.59852000 0.25000000 1 H H31 1 0.40148000 0.29711500 0.25000000 1 H H32 1 0.23925800 0.12155800 0.75000000 1 H H33 1 0.87844200 0.11770000 0.75000000 1 H H34 1 0.88230000 0.76074200 0.75000000 1 H H35 1 0.76074200 0.88230000 0.25000000 1 H H36 1 0.12155800 0.23925800 0.25000000 1 H H37 1 0.11770000 0.87844200 0.25000000 1 " 555286,mp-555286,False,0.0,-2.8492608228831418,1999,"# generated using pymatgen data_CsNb(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15558259 _cell_length_b 5.15558259 _cell_length_c 8.99487310 _cell_angle_alpha 87.17039206 _cell_angle_beta 87.17039206 _cell_angle_gamma 62.09232593 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNb(PO4)2 _chemical_formula_sum 'Cs1 Nb1 P2 O8' _cell_volume 210.92822818 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 P P2 1 0.64374800 0.64374800 0.69221600 1 P P3 1 0.35625200 0.35625200 0.30778400 1 O O4 1 0.21568600 0.68625500 0.35149800 1 O O5 1 0.21125500 0.21125500 0.41790900 1 O O6 1 0.32118200 0.32118200 0.14751900 1 O O7 1 0.68625500 0.21568600 0.35149800 1 O O8 1 0.67881800 0.67881800 0.85248100 1 O O9 1 0.78874500 0.78874500 0.58209100 1 O O10 1 0.31374500 0.78431400 0.64850200 1 O O11 1 0.78431400 0.31374500 0.64850200 1 " 24674,mp-24674,False,0.0,-2.42334497140351,1999,"# generated using pymatgen data_Be3P2(H2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40993268 _cell_length_b 8.40993268 _cell_length_c 9.64631995 _cell_angle_alpha 85.36159719 _cell_angle_beta 85.36159719 _cell_angle_gamma 31.91254212 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3P2(H2O5)2 _chemical_formula_sum 'Be6 P4 H8 O20' _cell_volume 359.37853785 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.29312800 0.20223200 0.34244100 1 Be Be1 1 0.79776800 0.70687200 0.15755900 1 Be Be2 1 0.70687200 0.79776800 0.65755900 1 Be Be3 1 0.20223200 0.29312800 0.84244100 1 Be Be4 1 0.18842100 0.81157900 0.25000000 1 Be Be5 1 0.81157900 0.18842100 0.75000000 1 P P6 1 0.19771700 0.11347500 0.10530300 1 P P7 1 0.11347500 0.19771700 0.60530300 1 P P8 1 0.80228300 0.88652500 0.89469700 1 P P9 1 0.88652500 0.80228300 0.39469700 1 H H10 1 0.66353700 0.46884200 0.31139300 1 H H11 1 0.76527700 0.41751300 0.90422600 1 H H12 1 0.58248700 0.23472300 0.59577400 1 H H13 1 0.23472300 0.58248700 0.09577400 1 H H14 1 0.41751300 0.76527700 0.40422600 1 H H15 1 0.46884200 0.66353700 0.81139300 1 H H16 1 0.33646300 0.53115800 0.68860700 1 H H17 1 0.53115800 0.33646300 0.18860700 1 O O18 1 0.54092600 0.81267000 0.10843200 1 O O19 1 0.81267000 0.54092600 0.60843200 1 O O20 1 0.45907400 0.18733000 0.89156800 1 O O21 1 0.18733000 0.45907400 0.39156800 1 O O22 1 0.91372400 0.75130000 0.04379400 1 O O23 1 0.63072400 0.46154900 0.85432800 1 O O24 1 0.08627600 0.24870000 0.95620600 1 O O25 1 0.75130000 0.91372400 0.54379400 1 O O26 1 0.90049500 0.66279100 0.80092900 1 O O27 1 0.33720900 0.09950500 0.69907100 1 O O28 1 0.09950500 0.33720900 0.19907100 1 O O29 1 0.66279100 0.90049500 0.30092900 1 O O30 1 0.24870000 0.08627600 0.45620600 1 O O31 1 0.53845100 0.36927600 0.64567200 1 O O32 1 0.36927600 0.53845100 0.14567200 1 O O33 1 0.46154900 0.63072400 0.35432800 1 O O34 1 0.04756100 0.08631200 0.16781000 1 O O35 1 0.08631200 0.04756100 0.66781000 1 O O36 1 0.95243900 0.91368800 0.83219000 1 O O37 1 0.91368800 0.95243900 0.33219000 1 " 17466,mp-17466,False,0.0,-0.5322265428125004,1999,"# generated using pymatgen data_Hf5Sb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45871800 _cell_length_b 8.82043100 _cell_length_c 10.79161500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5Sb3 _chemical_formula_sum 'Hf20 Sb12' _cell_volume 709.97071898 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.80187900 0.44234700 0.55990200 1 Hf Hf1 1 0.30187900 0.05765300 0.94009800 1 Hf Hf2 1 0.19812100 0.94234700 0.44009800 1 Hf Hf3 1 0.69812100 0.55765300 0.05990200 1 Hf Hf4 1 0.14064600 0.25000000 0.71613700 1 Hf Hf5 1 0.64064600 0.25000000 0.78386300 1 Hf Hf6 1 0.85935400 0.75000000 0.28386300 1 Hf Hf7 1 0.35935400 0.75000000 0.21613700 1 Hf Hf8 1 0.30187900 0.44234700 0.94009800 1 Hf Hf9 1 0.80187900 0.05765300 0.55990200 1 Hf Hf10 1 0.69812100 0.94234700 0.05990200 1 Hf Hf11 1 0.19812100 0.55765300 0.44009800 1 Hf Hf12 1 0.19470200 0.75000000 0.72317500 1 Hf Hf13 1 0.69470200 0.75000000 0.77682500 1 Hf Hf14 1 0.80529800 0.25000000 0.27682500 1 Hf Hf15 1 0.30529800 0.25000000 0.22317500 1 Hf Hf16 1 0.02696000 0.75000000 0.98934000 1 Hf Hf17 1 0.52696000 0.75000000 0.51066000 1 Hf Hf18 1 0.97304000 0.25000000 0.01066000 1 Hf Hf19 1 0.47304000 0.25000000 0.48934000 1 Sb Sb20 1 0.41762900 0.75000000 0.95542200 1 Sb Sb21 1 0.91762900 0.75000000 0.54457800 1 Sb Sb22 1 0.58237100 0.25000000 0.04457800 1 Sb Sb23 1 0.08237100 0.25000000 0.45542200 1 Sb Sb24 1 0.57418900 0.99209300 0.32491000 1 Sb Sb25 1 0.07418900 0.50790700 0.17509000 1 Sb Sb26 1 0.42581100 0.49209300 0.67509000 1 Sb Sb27 1 0.92581100 0.00790700 0.82491000 1 Sb Sb28 1 0.42581100 0.00790700 0.67509000 1 Sb Sb29 1 0.92581100 0.49209300 0.82491000 1 Sb Sb30 1 0.57418900 0.50790700 0.32491000 1 Sb Sb31 1 0.07418900 0.99209300 0.17509000 1 " 557097,mp-557097,False,0.008742617500003824,-1.4921953274715904,1999,"# generated using pymatgen data_VCuSe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.98988900 _cell_length_b 8.28670500 _cell_length_c 8.65652338 _cell_angle_alpha 79.90491557 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCuSe2O7 _chemical_formula_sum 'V4 Cu4 Se8 O28' _cell_volume 634.89728911 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.99262600 0.69362300 0.55378100 1 V V1 1 0.49262600 0.30637700 0.94621900 1 V V2 1 0.50737400 0.69362300 0.05378100 1 V V3 1 0.00737400 0.30637700 0.44621900 1 Cu Cu4 1 0.61898900 0.37025200 0.48664300 1 Cu Cu5 1 0.88101100 0.37025200 0.98664300 1 Cu Cu6 1 0.11898900 0.62974800 0.01335700 1 Cu Cu7 1 0.38101100 0.62974800 0.51335700 1 Se Se8 1 0.26819900 0.86765000 0.75244000 1 Se Se9 1 0.76819900 0.13235000 0.74756000 1 Se Se10 1 0.73180100 0.13235000 0.24756000 1 Se Se11 1 0.66965700 0.67115400 0.71783300 1 Se Se12 1 0.16965700 0.32884600 0.78216700 1 Se Se13 1 0.83034300 0.67115400 0.21783300 1 Se Se14 1 0.23180100 0.86765000 0.25244000 1 Se Se15 1 0.33034300 0.32884600 0.28216700 1 O O16 1 0.89226700 0.85467600 0.47708600 1 O O17 1 0.15573300 0.41221800 0.27622300 1 O O18 1 0.59156100 0.57962900 0.56764000 1 O O19 1 0.09317900 0.44515900 0.61103500 1 O O20 1 0.59317900 0.55484100 0.88896500 1 O O21 1 0.65573300 0.58778200 0.22377700 1 O O22 1 0.09156100 0.42037100 0.93236000 1 O O23 1 0.84426700 0.58778200 0.72377700 1 O O24 1 0.39840100 0.77083300 0.22943900 1 O O25 1 0.90682100 0.55484100 0.38896500 1 O O26 1 0.89840100 0.22916700 0.27056100 1 O O27 1 0.68643300 0.27700600 0.07584400 1 O O28 1 0.39226700 0.14532400 0.02291400 1 O O29 1 0.60773300 0.85467600 0.97708600 1 O O30 1 0.40682100 0.44515900 0.11103500 1 O O31 1 0.10159900 0.77083300 0.72943900 1 O O32 1 0.31356700 0.72299400 0.92415600 1 O O33 1 0.90843900 0.57962900 0.06764000 1 O O34 1 0.39318900 0.82022700 0.61837800 1 O O35 1 0.60681100 0.17977300 0.38162200 1 O O36 1 0.34426700 0.41221800 0.77622300 1 O O37 1 0.10681100 0.82022700 0.11837800 1 O O38 1 0.89318900 0.17977300 0.88162200 1 O O39 1 0.18643300 0.72299400 0.42415600 1 O O40 1 0.10773300 0.14532400 0.52291400 1 O O41 1 0.81356700 0.27700600 0.57584400 1 O O42 1 0.40843900 0.42037100 0.43236000 1 O O43 1 0.60159900 0.22916700 0.77056100 1 " 17360,mp-17360,False,0.0,-1.4493023019230777,1999,"# generated using pymatgen data_Ni2Te3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78528079 _cell_length_b 6.78528079 _cell_length_c 11.53781353 _cell_angle_alpha 82.06522877 _cell_angle_beta 82.06522877 _cell_angle_gamma 45.59094901 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2Te3O8 _chemical_formula_sum 'Ni4 Te6 O16' _cell_volume 375.19168206 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.06000900 0.41297300 0.14519900 1 Ni Ni1 1 0.58702700 0.93999100 0.35480100 1 Ni Ni2 1 0.93999100 0.58702700 0.85480100 1 Ni Ni3 1 0.41297300 0.06000900 0.64519900 1 Te Te4 1 0.81623600 0.18376400 0.75000000 1 Te Te5 1 0.18376400 0.81623600 0.25000000 1 Te Te6 1 0.95080800 0.31814600 0.44449500 1 Te Te7 1 0.68185300 0.04919200 0.05550500 1 Te Te8 1 0.04919200 0.68185400 0.55550500 1 Te Te9 1 0.31814700 0.95080800 0.94449500 1 O O10 1 0.27574400 0.25933000 0.97341300 1 O O11 1 0.74067000 0.72425600 0.52658700 1 O O12 1 0.72425600 0.74067000 0.02658700 1 O O13 1 0.25933000 0.27574400 0.47341300 1 O O14 1 0.54570500 0.85135700 0.80131700 1 O O15 1 0.14864300 0.45429500 0.69868300 1 O O16 1 0.45429500 0.14864300 0.19868300 1 O O17 1 0.85135700 0.54570500 0.30131700 1 O O18 1 0.96072100 0.26440600 0.86961000 1 O O19 1 0.73559400 0.03927900 0.63039000 1 O O20 1 0.03860000 0.12912300 0.14361200 1 O O21 1 0.87087700 0.96140000 0.35638800 1 O O22 1 0.96140000 0.87087700 0.85638800 1 O O23 1 0.12912300 0.03860000 0.64361200 1 O O24 1 0.26440600 0.96072100 0.36961000 1 O O25 1 0.03927900 0.73559400 0.13039000 1 " 556473,mp-556473,False,0.0,-2.250343710416666,1999,"# generated using pymatgen data_Cr2PBrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33709951 _cell_length_b 6.50969380 _cell_length_c 11.86156600 _cell_angle_alpha 89.99960792 _cell_angle_beta 90.00005535 _cell_angle_gamma 90.60485442 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2PBrO4 _chemical_formula_sum 'Cr8 P4 Br4 O16' _cell_volume 489.29290401 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.99428700 0.85755500 0.88665700 1 Cr Cr1 1 0.49434500 0.85757000 0.61338900 1 Cr Cr2 1 0.15216000 0.53215700 0.39488700 1 Cr Cr3 1 0.65218600 0.53218700 0.10508300 1 Cr Cr4 1 0.00539400 0.14235100 0.11341300 1 Cr Cr5 1 0.50534900 0.14236700 0.38663300 1 Cr Cr6 1 0.34792100 0.46813100 0.89477300 1 Cr Cr7 1 0.84790400 0.46815600 0.60520300 1 P P8 1 0.13431700 0.64251600 0.12708300 1 P P9 1 0.36573900 0.35740600 0.62709500 1 P P10 1 0.63430400 0.64253500 0.37290900 1 P P11 1 0.86575400 0.35738700 0.87289700 1 Br Br12 1 0.98991500 0.87190900 0.66624400 1 Br Br13 1 0.48991600 0.87191400 0.83376400 1 Br Br14 1 0.51015500 0.12808100 0.16622100 1 Br Br15 1 0.01014700 0.12808000 0.33378200 1 O O16 1 0.31789500 0.30968600 0.74896100 1 O O17 1 0.81789500 0.30970300 0.75102400 1 O O18 1 0.18215400 0.69026100 0.24894000 1 O O19 1 0.68215300 0.69024400 0.25104700 1 O O20 1 0.16227500 0.41790500 0.56055200 1 O O21 1 0.83774200 0.58207600 0.43945300 1 O O22 1 0.66227400 0.41790500 0.93943400 1 O O23 1 0.33774500 0.58207500 0.06052900 1 O O24 1 0.53245900 0.83303700 0.43443000 1 O O25 1 0.46756300 0.16689200 0.56558700 1 O O26 1 0.96756400 0.16689000 0.93442800 1 O O27 1 0.03246200 0.83303800 0.06558300 1 O O28 1 0.47099500 0.45915100 0.38323500 1 O O29 1 0.97100300 0.45914200 0.11676200 1 O O30 1 0.52901100 0.54084800 0.61678700 1 O O31 1 0.02901600 0.54084600 0.88321200 1 " 17704,mp-17704,False,0.003559554218750094,-3.8291354357291674,1999,"# generated using pymatgen data_Tm2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69300700 _cell_length_b 6.70129700 _cell_length_c 9.15750777 _cell_angle_alpha 78.48889270 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2SiO5 _chemical_formula_sum 'Tm8 Si4 O20' _cell_volume 402.46953370 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.11827000 0.27159700 0.53393100 1 Tm Tm1 1 0.61827000 0.22840300 0.46606900 1 Tm Tm2 1 0.88173000 0.72840300 0.46606900 1 Tm Tm3 1 0.38173000 0.77159700 0.53393100 1 Tm Tm4 1 0.64154700 0.00536200 0.14581200 1 Tm Tm5 1 0.14154700 0.49463800 0.85418800 1 Tm Tm6 1 0.35845300 0.99463800 0.85418800 1 Tm Tm7 1 0.85845300 0.50536200 0.14581200 1 Si Si8 1 0.09655600 0.99732200 0.20257700 1 Si Si9 1 0.59655600 0.50267800 0.79742300 1 Si Si10 1 0.90344400 0.00267800 0.79742300 1 Si Si11 1 0.40344400 0.49732200 0.20257700 1 O O12 1 0.87781600 0.42592100 0.39275100 1 O O13 1 0.37781600 0.07407900 0.60724900 1 O O14 1 0.12218400 0.57407900 0.60724900 1 O O15 1 0.62218400 0.92592100 0.39275100 1 O O16 1 0.29545900 0.00236300 0.10007700 1 O O17 1 0.79545900 0.49763700 0.89992300 1 O O18 1 0.70454100 0.99763700 0.89992300 1 O O19 1 0.20454100 0.50236300 0.10007700 1 O O20 1 0.14583300 0.96944900 0.38503800 1 O O21 1 0.64583300 0.53055100 0.61496200 1 O O22 1 0.85416700 0.03055100 0.61496200 1 O O23 1 0.35416700 0.46944900 0.38503800 1 O O24 1 0.56195900 0.30143000 0.21049800 1 O O25 1 0.06195900 0.19857000 0.78950200 1 O O26 1 0.43804100 0.69857000 0.78950200 1 O O27 1 0.93804100 0.80143000 0.21049800 1 O O28 1 0.56345200 0.68188600 0.14762200 1 O O29 1 0.06345200 0.81811400 0.85237800 1 O O30 1 0.43654800 0.31811400 0.85237800 1 O O31 1 0.93654800 0.18188600 0.14762200 1 " 22247,mp-22247,False,0.0,-0.8540279033333332,1999,"# generated using pymatgen data_ErSiRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30536000 _cell_length_b 6.94455800 _cell_length_c 7.11351400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSiRu _chemical_formula_sum 'Er4 Si4 Ru4' _cell_volume 212.68569052 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.98795500 0.81252700 1 Er Er1 1 0.75000000 0.01204500 0.18747300 1 Er Er2 1 0.25000000 0.48795500 0.68747300 1 Er Er3 1 0.75000000 0.51204500 0.31252700 1 Si Si4 1 0.25000000 0.30234800 0.10656200 1 Si Si5 1 0.75000000 0.69765200 0.89343800 1 Si Si6 1 0.25000000 0.80234800 0.39343800 1 Si Si7 1 0.75000000 0.19765200 0.60656200 1 Ru Ru8 1 0.75000000 0.84572500 0.56604400 1 Ru Ru9 1 0.25000000 0.15427500 0.43395600 1 Ru Ru10 1 0.75000000 0.34572500 0.93395600 1 Ru Ru11 1 0.25000000 0.65427500 0.06604400 1 " 557112,mp-557112,False,0.0,-2.683227465471014,1999,"# generated using pymatgen data_Li4Ga3Si3IO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74105700 _cell_length_b 8.74105700 _cell_length_c 8.74105700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ga3Si3IO12 _chemical_formula_sum 'Li8 Ga6 Si6 I2 O24' _cell_volume 667.86987838 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.18898100 0.81101900 0.81101900 1 Li Li1 1 0.81101900 0.18898100 0.81101900 1 Li Li2 1 0.68898100 0.31101900 0.31101900 1 Li Li3 1 0.18898100 0.18898100 0.18898100 1 Li Li4 1 0.81101900 0.81101900 0.18898100 1 Li Li5 1 0.68898100 0.68898100 0.68898100 1 Li Li6 1 0.31101900 0.31101900 0.68898100 1 Li Li7 1 0.31101900 0.68898100 0.31101900 1 Ga Ga8 1 0.00000000 0.75000000 0.50000000 1 Ga Ga9 1 0.25000000 0.50000000 0.00000000 1 Ga Ga10 1 0.50000000 0.00000000 0.75000000 1 Ga Ga11 1 0.50000000 0.00000000 0.25000000 1 Ga Ga12 1 0.00000000 0.25000000 0.50000000 1 Ga Ga13 1 0.75000000 0.50000000 0.00000000 1 Si Si14 1 0.00000000 0.50000000 0.25000000 1 Si Si15 1 0.50000000 0.75000000 0.00000000 1 Si Si16 1 0.50000000 0.25000000 0.00000000 1 Si Si17 1 0.00000000 0.50000000 0.75000000 1 Si Si18 1 0.75000000 0.00000000 0.50000000 1 Si Si19 1 0.25000000 0.00000000 0.50000000 1 I I20 1 0.00000000 0.00000000 0.00000000 1 I I21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.13000200 0.59131000 0.85136600 1 O O23 1 0.09131000 0.63000200 0.35136600 1 O O24 1 0.40869000 0.85136600 0.86999800 1 O O25 1 0.40869000 0.14863400 0.13000200 1 O O26 1 0.14863400 0.86999800 0.59131000 1 O O27 1 0.59131000 0.85136600 0.13000200 1 O O28 1 0.35136600 0.09131000 0.63000200 1 O O29 1 0.90869000 0.36999800 0.35136600 1 O O30 1 0.59131000 0.14863400 0.86999800 1 O O31 1 0.36999800 0.64863400 0.09131000 1 O O32 1 0.35136600 0.90869000 0.36999800 1 O O33 1 0.09131000 0.36999800 0.64863400 1 O O34 1 0.86999800 0.59131000 0.14863400 1 O O35 1 0.64863400 0.90869000 0.63000200 1 O O36 1 0.90869000 0.63000200 0.64863400 1 O O37 1 0.86999800 0.40869000 0.85136600 1 O O38 1 0.63000200 0.35136600 0.09131000 1 O O39 1 0.64863400 0.09131000 0.36999800 1 O O40 1 0.85136600 0.86999800 0.40869000 1 O O41 1 0.36999800 0.35136600 0.90869000 1 O O42 1 0.14863400 0.13000200 0.40869000 1 O O43 1 0.13000200 0.40869000 0.14863400 1 O O44 1 0.63000200 0.64863400 0.90869000 1 O O45 1 0.85136600 0.13000200 0.59131000 1 " 17407,mp-17407,False,0.0,-1.2870254768181815,1999,"# generated using pymatgen data_Au3F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.94133600 _cell_length_b 5.59707700 _cell_length_c 8.00610519 _cell_angle_alpha 47.82086984 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au3F8 _chemical_formula_sum 'Au6 F16' _cell_volume 363.32893231 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.32004200 0.65403700 0.03640600 1 Au Au1 1 0.82004200 0.34596300 0.46359400 1 Au Au2 1 0.67995800 0.34596300 0.96359400 1 Au Au3 1 0.17995800 0.65403700 0.53640600 1 Au Au4 1 0.00000000 0.50000000 0.00000000 1 Au Au5 1 0.50000000 0.50000000 0.50000000 1 F F6 1 0.47615900 0.85282300 0.88872300 1 F F7 1 0.97615900 0.14717700 0.61127700 1 F F8 1 0.52384100 0.14717700 0.11127700 1 F F9 1 0.02384100 0.85282300 0.38872300 1 F F10 1 0.90224100 0.63321000 0.15966700 1 F F11 1 0.40224100 0.36679000 0.34033300 1 F F12 1 0.34252100 0.45664500 0.68572500 1 F F13 1 0.84252100 0.54335500 0.81427500 1 F F14 1 0.65747900 0.54335500 0.31427500 1 F F15 1 0.15747900 0.45664500 0.18572500 1 F F16 1 0.26565500 0.91191500 0.24942300 1 F F17 1 0.76565500 0.08808500 0.25057700 1 F F18 1 0.73434500 0.08808500 0.75057700 1 F F19 1 0.23434500 0.91191500 0.74942300 1 F F20 1 0.59775900 0.63321000 0.65966700 1 F F21 1 0.09775900 0.36679000 0.84033300 1 " 22315,mp-22315,False,0.0,-0.43829490722222253,1999,"# generated using pymatgen data_HfCoSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11017733 _cell_length_b 7.11017733 _cell_length_c 7.16404500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999377 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCoSn _chemical_formula_sum 'Hf6 Co6 Sn6' _cell_volume 313.65327657 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00779500 0.40151300 0.75000000 1 Hf Hf1 1 0.59848700 0.60628300 0.75000000 1 Hf Hf2 1 0.39371700 0.99220500 0.75000000 1 Hf Hf3 1 0.99220500 0.39371700 0.25000000 1 Hf Hf4 1 0.60628300 0.59848700 0.25000000 1 Hf Hf5 1 0.40151300 0.00779500 0.25000000 1 Co Co6 1 0.33333300 0.66666700 0.46644500 1 Co Co7 1 0.66666700 0.33333300 0.53355500 1 Co Co8 1 0.33333300 0.66666700 0.03355500 1 Co Co9 1 0.00000000 0.00000000 0.75000000 1 Co Co10 1 0.00000000 0.00000000 0.25000000 1 Co Co11 1 0.66666700 0.33333300 0.96644500 1 Sn Sn12 1 0.26730900 0.26730900 0.50000000 1 Sn Sn13 1 0.00000000 0.73269100 0.50000000 1 Sn Sn14 1 0.00000000 0.73269100 0.00000000 1 Sn Sn15 1 0.73269100 0.00000000 0.50000000 1 Sn Sn16 1 0.73269100 0.00000000 0.00000000 1 Sn Sn17 1 0.26730900 0.26730900 0.00000000 1 " 555237,mp-555237,False,4.464321428709894e-05,-2.645120327946429,1999,"# generated using pymatgen data_PrSClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14617400 _cell_length_b 6.76942400 _cell_length_c 8.68660357 _cell_angle_alpha 66.07697905 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrSClO4 _chemical_formula_sum 'Pr4 S4 Cl4 O16' _cell_volume 437.86968721 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.30796500 0.38230900 0.72929900 1 Pr Pr1 1 0.69203500 0.61769100 0.27070100 1 Pr Pr2 1 0.19203500 0.38230900 0.22929900 1 Pr Pr3 1 0.80796500 0.61769100 0.77070100 1 S S4 1 0.58121000 0.22287100 0.06787800 1 S S5 1 0.41879000 0.77712900 0.93212200 1 S S6 1 0.08121000 0.77712900 0.43212200 1 S S7 1 0.91879000 0.22287100 0.56787800 1 Cl Cl8 1 0.46321300 0.27347200 0.46972400 1 Cl Cl9 1 0.03678700 0.27347200 0.96972400 1 Cl Cl10 1 0.96321300 0.72652800 0.03027600 1 Cl Cl11 1 0.53678700 0.72652800 0.53027600 1 O O12 1 0.15109000 0.99491800 0.37091300 1 O O13 1 0.68306700 0.36547600 0.12219700 1 O O14 1 0.84891000 0.00508200 0.62908700 1 O O15 1 0.91363900 0.32622300 0.37625600 1 O O16 1 0.09296800 0.21635600 0.61849200 1 O O17 1 0.81693300 0.36547600 0.62219700 1 O O18 1 0.58636100 0.32622300 0.87625600 1 O O19 1 0.18306700 0.63452400 0.37780300 1 O O20 1 0.34891000 0.99491800 0.87091300 1 O O21 1 0.40703200 0.21635600 0.11849200 1 O O22 1 0.59296800 0.78364400 0.88150800 1 O O23 1 0.65109000 0.00508200 0.12908700 1 O O24 1 0.08636100 0.67377700 0.62374400 1 O O25 1 0.31693300 0.63452400 0.87780300 1 O O26 1 0.41363900 0.67377700 0.12374400 1 O O27 1 0.90703200 0.78364400 0.38150800 1 " 972808,mp-972808,False,0.004736079166665519,-3.2624431141666665,1999,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26390000 _cell_length_b 5.02236800 _cell_length_c 5.09856993 _cell_angle_alpha 61.62754332 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si4 O8' _cell_volume 186.19327326 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.93807500 0.58639400 0.64731400 1 Si Si1 1 0.56345200 0.74176500 0.69406900 1 Si Si2 1 0.43807500 0.41360600 0.35268600 1 Si Si3 1 0.06345200 0.25823500 0.30593100 1 O O4 1 0.94673400 0.44124500 0.42259600 1 O O5 1 0.75074200 0.65374700 0.68447700 1 O O6 1 0.54353900 0.10404600 0.48469900 1 O O7 1 0.51255800 0.65658700 0.03256800 1 O O8 1 0.44673400 0.55875500 0.57740400 1 O O9 1 0.25074200 0.34625300 0.31552300 1 O O10 1 0.04353900 0.89595400 0.51530100 1 O O11 1 0.01255800 0.34341300 0.96743200 1 " 17381,mp-17381,False,0.0,-0.8049941635714291,1999,"# generated using pymatgen data_Y3Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73906828 _cell_length_b 5.73906828 _cell_length_c 14.34506400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 138.32391194 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Ge4 _chemical_formula_sum 'Y6 Ge8' _cell_volume 314.16211851 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.04506600 0.95493400 0.25000000 1 Y Y1 1 0.95493400 0.04506600 0.75000000 1 Y Y2 1 0.67048200 0.32951800 0.59679800 1 Y Y3 1 0.32951800 0.67048200 0.40320200 1 Y Y4 1 0.32951800 0.67048200 0.09679800 1 Y Y5 1 0.67048200 0.32951800 0.90320200 1 Ge Ge6 1 0.77304900 0.22695100 0.25000000 1 Ge Ge7 1 0.22695100 0.77304900 0.75000000 1 Ge Ge8 1 0.00000000 0.00000000 0.50000000 1 Ge Ge9 1 0.00000000 0.00000000 0.00000000 1 Ge Ge10 1 0.61898200 0.38101800 0.39147800 1 Ge Ge11 1 0.38101800 0.61898200 0.60852200 1 Ge Ge12 1 0.61898200 0.38101800 0.10852200 1 Ge Ge13 1 0.38101800 0.61898200 0.89147800 1 " 17370,mp-17370,False,0.0,-0.7859717599999998,1999,"# generated using pymatgen data_LaSn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96149283 _cell_length_b 8.96149283 _cell_length_c 9.77219600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.69875150 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSn2Rh _chemical_formula_sum 'La4 Sn8 Rh4' _cell_volume 395.96248024 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 La La1 1 0.50000000 0.50000000 0.00000000 1 La La2 1 0.29604600 0.70395400 0.25000000 1 La La3 1 0.70395400 0.29604600 0.75000000 1 Sn Sn4 1 0.90846000 0.09154000 0.75000000 1 Sn Sn5 1 0.92647600 0.07352400 0.25000000 1 Sn Sn6 1 0.09154000 0.90846000 0.25000000 1 Sn Sn7 1 0.07352400 0.92647600 0.75000000 1 Sn Sn8 1 0.69796000 0.30204000 0.41027000 1 Sn Sn9 1 0.30204000 0.69796000 0.58973000 1 Sn Sn10 1 0.30204000 0.69796000 0.91027000 1 Sn Sn11 1 0.69796000 0.30204000 0.08973000 1 Rh Rh12 1 0.14645600 0.85354400 0.50456300 1 Rh Rh13 1 0.85354400 0.14645600 0.00456300 1 Rh Rh14 1 0.14645600 0.85354400 0.99543700 1 Rh Rh15 1 0.85354400 0.14645600 0.49543700 1 " 863293,mp-863293,False,0.21847036777778062,-1.811749956648149,1999,"# generated using pymatgen data_KFe3(PO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37976900 _cell_length_b 7.41814100 _cell_length_c 10.06227200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFe3(PO6)2 _chemical_formula_sum 'K2 Fe6 P4 O24' _cell_volume 476.20734618 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.53196000 0.03315300 1 K K1 1 0.50000000 0.46804000 0.53315300 1 Fe Fe2 1 0.23815300 0.96209300 0.49490000 1 Fe Fe3 1 0.76184700 0.96209300 0.49490000 1 Fe Fe4 1 0.76184700 0.03790700 0.99490000 1 Fe Fe5 1 0.23815300 0.03790700 0.99490000 1 Fe Fe6 1 0.00000000 0.30145100 0.26440800 1 Fe Fe7 1 0.00000000 0.69854900 0.76440800 1 P P8 1 0.50000000 0.18175800 0.25784500 1 P P9 1 0.50000000 0.81824200 0.75784500 1 P P10 1 0.00000000 0.30895800 0.57971600 1 P P11 1 0.00000000 0.69104200 0.07971600 1 O O12 1 0.28031400 0.75368800 0.42238600 1 O O13 1 0.71968600 0.75368800 0.42238600 1 O O14 1 0.71968600 0.24631200 0.92238600 1 O O15 1 0.28031400 0.24631200 0.92238600 1 O O16 1 0.50000000 0.92870500 0.62506600 1 O O17 1 0.50000000 0.07129500 0.12506600 1 O O18 1 0.50000000 0.05825300 0.38489600 1 O O19 1 0.50000000 0.94174700 0.88489600 1 O O20 1 0.20126100 0.18845600 0.59056200 1 O O21 1 0.79873900 0.18845600 0.59056200 1 O O22 1 0.79873900 0.81154400 0.09056200 1 O O23 1 0.20126100 0.81154400 0.09056200 1 O O24 1 0.00000000 0.04576300 0.37836800 1 O O25 1 0.00000000 0.95423700 0.87836800 1 O O26 1 0.00000000 0.85507600 0.60012600 1 O O27 1 0.00000000 0.14492400 0.10012600 1 O O28 1 0.30635000 0.30425700 0.26284000 1 O O29 1 0.69365000 0.30425700 0.26284000 1 O O30 1 0.69365000 0.69574300 0.76284000 1 O O31 1 0.30635000 0.69574300 0.76284000 1 O O32 1 0.00000000 0.40615100 0.44401900 1 O O33 1 0.00000000 0.59384900 0.94401900 1 O O34 1 0.00000000 0.44937800 0.68902700 1 O O35 1 0.00000000 0.55062200 0.18902700 1 " 555582,mp-555582,False,0.29423154076766433,-0.8923181287975546,1999,"# generated using pymatgen data_C12SeF10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63052900 _cell_length_b 9.46097300 _cell_length_c 9.63738586 _cell_angle_alpha 73.58305933 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C12SeF10 _chemical_formula_sum 'C24 Se2 F20' _cell_volume 667.37918256 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.33690500 0.45301200 0.70128200 1 C C1 1 0.30608800 0.54530200 0.78845500 1 C C2 1 0.63505000 0.43426000 0.16964000 1 C C3 1 0.45021100 0.92793800 0.88648300 1 C C4 1 0.20075500 0.37769600 0.65592300 1 C C5 1 0.57051400 0.09502400 0.61742600 1 C C6 1 0.68201100 0.99347900 0.70908900 1 C C7 1 0.53049900 0.60022200 0.30076500 1 C C8 1 0.80608800 0.45469800 0.21154500 1 C C9 1 0.12226300 0.08920900 0.15545400 1 C C10 1 0.62226300 0.91079100 0.84454600 1 C C11 1 0.18201100 0.00652100 0.29091100 1 C C12 1 0.70075500 0.62230400 0.34407700 1 C C13 1 0.89814800 0.88521600 0.34258400 1 C C14 1 0.83979100 0.97257400 0.20803600 1 C C15 1 0.39814800 0.11478400 0.65741600 1 C C16 1 0.99667100 0.49267900 0.78568500 1 C C17 1 0.03049900 0.39977800 0.69923500 1 C C18 1 0.33979100 0.02742600 0.79196400 1 C C19 1 0.83690500 0.54698800 0.29871800 1 C C20 1 0.13505000 0.56574000 0.83036000 1 C C21 1 0.49667100 0.50732100 0.21431500 1 C C22 1 0.07051400 0.90497600 0.38257400 1 C C23 1 0.95021100 0.07206200 0.11351700 1 Se Se24 1 0.24494200 0.25542700 0.52981100 1 Se Se25 1 0.74494200 0.74457300 0.47018900 1 F F26 1 0.67276300 0.96205100 0.16591800 1 F F27 1 0.84737200 0.97434000 0.66786900 1 F F28 1 0.00388500 0.56141500 0.33980700 1 F F29 1 0.60345900 0.34285000 0.08812600 1 F F30 1 0.83181900 0.51258900 0.82669200 1 F F31 1 0.89078600 0.15316300 0.98371900 1 F F32 1 0.94005300 0.38272500 0.16990500 1 F F33 1 0.10345900 0.65715000 0.91187400 1 F F34 1 0.34737200 0.02566000 0.33213100 1 F F35 1 0.89304700 0.33190300 0.65722400 1 F F36 1 0.39078600 0.84683700 0.01628100 1 F F37 1 0.17276300 0.03794900 0.83408200 1 F F38 1 0.22960400 0.18688600 0.06671500 1 F F39 1 0.44005300 0.61727500 0.83009500 1 F F40 1 0.50388500 0.43858500 0.66019300 1 F F41 1 0.39304700 0.66809700 0.34277600 1 F F42 1 0.63441400 0.17410800 0.48797800 1 F F43 1 0.13441400 0.82589200 0.51202200 1 F F44 1 0.72960400 0.81311400 0.93328500 1 F F45 1 0.33181900 0.48741100 0.17330800 1 " 17598,mp-17598,False,0.034219792596157816,-1.2906662461538463,1999,"# generated using pymatgen data_Cu2Te3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55085645 _cell_length_b 6.55085645 _cell_length_c 12.47033634 _cell_angle_alpha 80.78803124 _cell_angle_beta 80.78803124 _cell_angle_gamma 48.47994727 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Te3O8 _chemical_formula_sum 'Cu4 Te6 O16' _cell_volume 394.45491888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.46517800 0.00127600 0.15827200 1 Cu Cu1 1 0.99872400 0.53482200 0.34172800 1 Cu Cu2 1 0.53482200 0.99872400 0.84172800 1 Cu Cu3 1 0.00127600 0.46517800 0.65827200 1 Te Te4 1 0.12914700 0.87085300 0.75000000 1 Te Te5 1 0.87085300 0.12914700 0.25000000 1 Te Te6 1 0.34875500 0.92159200 0.44537100 1 Te Te7 1 0.07840800 0.65124500 0.05462900 1 Te Te8 1 0.65124500 0.07840800 0.55462900 1 Te Te9 1 0.92159200 0.34875500 0.94537100 1 O O10 1 0.23664100 0.31865200 0.95192900 1 O O11 1 0.68134800 0.76335900 0.54807100 1 O O12 1 0.76335900 0.68134800 0.04807100 1 O O13 1 0.31865200 0.23664100 0.45192900 1 O O14 1 0.78156100 0.59602700 0.81885100 1 O O15 1 0.40397300 0.21843900 0.68114900 1 O O16 1 0.21843900 0.40397300 0.18114900 1 O O17 1 0.59602700 0.78156100 0.31885100 1 O O18 1 0.21640400 0.02130300 0.85705700 1 O O19 1 0.97869700 0.78359600 0.64294300 1 O O20 1 0.17929600 0.99304400 0.14782300 1 O O21 1 0.00695600 0.82070400 0.35217700 1 O O22 1 0.82070400 0.00695600 0.85217700 1 O O23 1 0.99304400 0.17929600 0.64782300 1 O O24 1 0.02130300 0.21640400 0.35705700 1 O O25 1 0.78359600 0.97869700 0.14294300 1 " 758238,mp-758238,False,0.0,-2.261748081143679,1999,"# generated using pymatgen data_Na2ZnPHO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.01706400 _cell_length_b 5.85393300 _cell_length_c 8.64033580 _cell_angle_alpha 75.06404518 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZnPHO5 _chemical_formula_sum 'Na8 Zn4 P4 H4 O20' _cell_volume 489.54473238 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.85584000 0.31438800 0.30309600 1 Na Na1 1 0.17001400 0.35381200 0.38491000 1 Na Na2 1 0.64416000 0.81438800 0.30309600 1 Na Na3 1 0.32998600 0.85381200 0.38491000 1 Na Na4 1 0.67001400 0.14618800 0.61509000 1 Na Na5 1 0.35584000 0.18561200 0.69690400 1 Na Na6 1 0.82998600 0.64618800 0.61509000 1 Na Na7 1 0.14416000 0.68561200 0.69690400 1 Zn Zn8 1 0.14043600 0.21827100 0.01078500 1 Zn Zn9 1 0.35956400 0.71827100 0.01078500 1 Zn Zn10 1 0.64043600 0.28172900 0.98921500 1 Zn Zn11 1 0.85956400 0.78172900 0.98921500 1 P P12 1 0.49227800 0.36280800 0.29666200 1 P P13 1 0.00772200 0.86280800 0.29666200 1 P P14 1 0.99227800 0.13719200 0.70333800 1 P P15 1 0.50772200 0.63719200 0.70333800 1 H H16 1 0.37450500 0.12958000 0.04048000 1 H H17 1 0.12549500 0.62958000 0.04048000 1 H H18 1 0.87450500 0.37042000 0.95952000 1 H H19 1 0.62549500 0.87042000 0.95952000 1 O O20 1 0.80692700 0.44227800 0.01633800 1 O O21 1 0.69307300 0.94227800 0.01633800 1 O O22 1 0.49924700 0.23971800 0.15342400 1 O O23 1 0.06468200 0.12308500 0.23040800 1 O O24 1 0.00075300 0.73971800 0.15342400 1 O O25 1 0.43531800 0.62308500 0.23040800 1 O O26 1 0.63342400 0.38296100 0.36135200 1 O O27 1 0.39376200 0.21779500 0.42090000 1 O O28 1 0.86657600 0.88296100 0.36135200 1 O O29 1 0.10623800 0.71779500 0.42090000 1 O O30 1 0.89376200 0.28220500 0.57910000 1 O O31 1 0.13342400 0.11703900 0.63864800 1 O O32 1 0.60623800 0.78220500 0.57910000 1 O O33 1 0.36657600 0.61703900 0.63864800 1 O O34 1 0.56468200 0.37691500 0.76959200 1 O O35 1 0.99924700 0.26028200 0.84657600 1 O O36 1 0.93531800 0.87691500 0.76959200 1 O O37 1 0.50075300 0.76028200 0.84657600 1 O O38 1 0.30692700 0.05772200 0.98366200 1 O O39 1 0.19307300 0.55772200 0.98366200 1 " 22101,mp-22101,False,0.048259335295565364,-0.48871471264367844,1999,"# generated using pymatgen data_DyMnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09981900 _cell_length_b 6.98746700 _cell_length_c 7.55017900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyMnSi _chemical_formula_sum 'Dy4 Mn4 Si4' _cell_volume 216.29262014 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.25000000 0.00758300 0.81401800 1 Dy Dy1 1 0.75000000 0.99241700 0.18598200 1 Dy Dy2 1 0.25000000 0.50758300 0.68598200 1 Dy Dy3 1 0.75000000 0.49241700 0.31401800 1 Mn Mn4 1 0.75000000 0.86218900 0.55878100 1 Mn Mn5 1 0.25000000 0.13781100 0.44121900 1 Mn Mn6 1 0.75000000 0.36218900 0.94121900 1 Mn Mn7 1 0.25000000 0.63781100 0.05878100 1 Si Si8 1 0.25000000 0.28905000 0.11007500 1 Si Si9 1 0.75000000 0.71095000 0.88992500 1 Si Si10 1 0.25000000 0.78905000 0.38992500 1 Si Si11 1 0.75000000 0.21095000 0.61007500 1 " 758168,mp-758168,False,0.0010578519951938148,-1.5688001543260937,1999,"# generated using pymatgen data_NaZn2HSe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17704600 _cell_length_b 8.47213200 _cell_length_c 13.57149100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZn2HSe2O7 _chemical_formula_sum 'Na4 Zn8 H4 Se8 O28' _cell_volume 710.23343317 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.12799800 0.24966500 1 Na Na1 1 0.75000000 0.62799800 0.25033500 1 Na Na2 1 0.25000000 0.37200200 0.74966500 1 Na Na3 1 0.75000000 0.87200200 0.75033500 1 Zn Zn4 1 0.00000000 0.00000000 0.00000000 1 Zn Zn5 1 0.50000000 0.00000000 0.00000000 1 Zn Zn6 1 0.75000000 0.28993000 0.11281400 1 Zn Zn7 1 0.25000000 0.78993000 0.38718600 1 Zn Zn8 1 0.00000000 0.50000000 0.50000000 1 Zn Zn9 1 0.50000000 0.50000000 0.50000000 1 Zn Zn10 1 0.75000000 0.21007000 0.61281400 1 Zn Zn11 1 0.25000000 0.71007000 0.88718600 1 H H12 1 0.75000000 0.97759600 0.15436100 1 H H13 1 0.25000000 0.47759600 0.34563900 1 H H14 1 0.75000000 0.52240400 0.65436100 1 H H15 1 0.25000000 0.02240400 0.84563900 1 Se Se16 1 0.25000000 0.38333600 0.02647400 1 Se Se17 1 0.25000000 0.77427200 0.17048600 1 Se Se18 1 0.75000000 0.27427200 0.32951400 1 Se Se19 1 0.75000000 0.88333600 0.47352600 1 Se Se20 1 0.25000000 0.11666400 0.52647400 1 Se Se21 1 0.25000000 0.72572800 0.67048600 1 Se Se22 1 0.75000000 0.22572800 0.82951400 1 Se Se23 1 0.75000000 0.61666400 0.97352600 1 O O24 1 0.03106900 0.25456600 0.01815100 1 O O25 1 0.46893100 0.25456600 0.01815100 1 O O26 1 0.75000000 0.53185900 0.08920400 1 O O27 1 0.75000000 0.04151100 0.09489100 1 O O28 1 0.25000000 0.95845000 0.11013700 1 O O29 1 0.54191900 0.30122600 0.24593900 1 O O30 1 0.95808100 0.30122600 0.24593900 1 O O31 1 0.04191900 0.80122600 0.25406100 1 O O32 1 0.45808100 0.80122600 0.25406100 1 O O33 1 0.75000000 0.45845000 0.38986300 1 O O34 1 0.25000000 0.54151100 0.40510900 1 O O35 1 0.25000000 0.03185900 0.41079600 1 O O36 1 0.53106900 0.75456600 0.48184900 1 O O37 1 0.96893100 0.75456600 0.48184900 1 O O38 1 0.03106900 0.24543400 0.51815100 1 O O39 1 0.46893100 0.24543400 0.51815100 1 O O40 1 0.75000000 0.96814100 0.58920400 1 O O41 1 0.75000000 0.45848900 0.59489100 1 O O42 1 0.25000000 0.54155000 0.61013700 1 O O43 1 0.54191900 0.19877400 0.74593900 1 O O44 1 0.95808100 0.19877400 0.74593900 1 O O45 1 0.04191900 0.69877400 0.75406100 1 O O46 1 0.45808100 0.69877400 0.75406100 1 O O47 1 0.75000000 0.04155000 0.88986300 1 O O48 1 0.25000000 0.95848900 0.90510900 1 O O49 1 0.25000000 0.46814100 0.91079600 1 O O50 1 0.53106900 0.74543400 0.98184900 1 O O51 1 0.96893100 0.74543400 0.98184900 1 " 2629,mp-2629,False,0.0,-3.9190146339473677,1999,"# generated using pymatgen data_Ce7O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78871589 _cell_length_b 6.78871589 _cell_length_c 6.78871542 _cell_angle_alpha 99.59758495 _cell_angle_beta 99.59758495 _cell_angle_gamma 99.59758798 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce7O12 _chemical_formula_sum 'Ce7 O12' _cell_volume 298.02117655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.86175700 0.70014300 0.39909600 1 Ce Ce1 1 0.39909600 0.86175700 0.70014300 1 Ce Ce2 1 0.70014300 0.39909600 0.86175700 1 Ce Ce3 1 0.13824300 0.29985700 0.60090400 1 Ce Ce4 1 0.60090400 0.13824300 0.29985700 1 Ce Ce5 1 0.29985700 0.60090400 0.13824300 1 Ce Ce6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.07176800 0.93028500 0.67902900 1 O O8 1 0.67902900 0.07176800 0.93028500 1 O O9 1 0.93028500 0.67902900 0.07176800 1 O O10 1 0.92823200 0.06971500 0.32097100 1 O O11 1 0.32097100 0.92823200 0.06971500 1 O O12 1 0.06971500 0.32097100 0.92823200 1 O O13 1 0.56755400 0.82231200 0.41744500 1 O O14 1 0.17768800 0.58255500 0.43244600 1 O O15 1 0.58255500 0.43244600 0.17768800 1 O O16 1 0.43244600 0.17768800 0.58255500 1 O O17 1 0.82231200 0.41744500 0.56755400 1 O O18 1 0.41744500 0.56755400 0.82231200 1 " 3721,mp-3721,False,0.0060620920000005185,-3.8068897953333334,1999,"# generated using pymatgen data_SrHfO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83647096 _cell_length_b 5.83647096 _cell_length_c 5.83647096 _cell_angle_alpha 120.61767774 _cell_angle_beta 120.61767774 _cell_angle_gamma 88.93343931 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfO3 _chemical_formula_sum 'Sr2 Hf2 O6' _cell_volume 139.24534515 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.75000000 0.50000000 1 Sr Sr1 1 0.75000000 0.25000000 0.50000000 1 Hf Hf2 1 0.50000000 0.50000000 0.00000000 1 Hf Hf3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.69776700 0.19776700 0.89553400 1 O O5 1 0.19776700 0.30223300 0.50000000 1 O O6 1 0.80223300 0.69776700 0.50000000 1 O O7 1 0.30223300 0.80223300 0.10446600 1 O O8 1 0.75000000 0.75000000 0.00000000 1 O O9 1 0.25000000 0.25000000 0.00000000 1 " 734045,mp-734045,False,0.010883803846161832,-1.1275754232451918,1999,"# generated using pymatgen data_Cu2H2Se2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63796700 _cell_length_b 8.55119800 _cell_length_c 10.63132469 _cell_angle_alpha 68.37700188 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2H2Se2O7 _chemical_formula_sum 'Cu8 H8 Se8 O28' _cell_volume 645.50798821 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.69784200 0.07911600 0.47301900 1 Cu Cu1 1 0.19784200 0.92088400 0.02698100 1 Cu Cu2 1 0.30215800 0.92088400 0.52698100 1 Cu Cu3 1 0.80215800 0.07911600 0.97301900 1 Cu Cu4 1 0.70972900 0.34188700 0.11065000 1 Cu Cu5 1 0.20972900 0.65811300 0.38935000 1 Cu Cu6 1 0.29027100 0.65811300 0.88935000 1 Cu Cu7 1 0.79027100 0.34188700 0.61065000 1 H H8 1 0.74127500 0.72771100 0.57463800 1 H H9 1 0.24127500 0.27228900 0.92536200 1 H H10 1 0.25872500 0.27228900 0.42536200 1 H H11 1 0.75872500 0.72771100 0.07463800 1 H H12 1 0.91331500 0.82703100 0.60353000 1 H H13 1 0.41331500 0.17296900 0.89647000 1 H H14 1 0.08668500 0.17296900 0.39647000 1 H H15 1 0.58668500 0.82703100 0.10353000 1 Se Se16 1 0.59808400 0.94105300 0.78529500 1 Se Se17 1 0.09808400 0.05894700 0.71470500 1 Se Se18 1 0.40191600 0.05894700 0.21470500 1 Se Se19 1 0.90191600 0.94105300 0.28529500 1 Se Se20 1 0.56172800 0.48736500 0.32902900 1 Se Se21 1 0.06172800 0.51263500 0.17097100 1 Se Se22 1 0.43827200 0.51263500 0.67097100 1 Se Se23 1 0.93827200 0.48736500 0.82902900 1 O O24 1 0.40129000 0.87104600 0.87144500 1 O O25 1 0.90129000 0.12895400 0.62855500 1 O O26 1 0.59871000 0.12895400 0.12855500 1 O O27 1 0.09871000 0.87104600 0.37144500 1 O O28 1 0.51754700 0.02912500 0.61986100 1 O O29 1 0.01754700 0.97087500 0.88013900 1 O O30 1 0.48245300 0.97087500 0.38013900 1 O O31 1 0.98245300 0.02912500 0.11986100 1 O O32 1 0.62604500 0.12428700 0.82308000 1 O O33 1 0.12604500 0.87571300 0.67692000 1 O O34 1 0.37395500 0.87571300 0.17692000 1 O O35 1 0.87395500 0.12428700 0.32308000 1 O O36 1 0.52166900 0.39920100 0.21078400 1 O O37 1 0.02166900 0.60079900 0.28921600 1 O O38 1 0.47833100 0.60079900 0.78921600 1 O O39 1 0.97833100 0.39920100 0.71078400 1 O O40 1 0.35400900 0.46110100 0.40243900 1 O O41 1 0.85400900 0.53889900 0.09756100 1 O O42 1 0.64599100 0.53889900 0.59756100 1 O O43 1 0.14599100 0.46110100 0.90243900 1 O O44 1 0.68190500 0.32260900 0.44754700 1 O O45 1 0.18190500 0.67739100 0.05245300 1 O O46 1 0.31809500 0.67739100 0.55245300 1 O O47 1 0.81809500 0.32260900 0.94754700 1 O O48 1 0.79826500 0.83858200 0.55932300 1 O O49 1 0.29826500 0.16141800 0.94067700 1 O O50 1 0.20173500 0.16141800 0.44067700 1 O O51 1 0.70173500 0.83858200 0.05932300 1 " 1203046,mp-1203046,False,0.3128487137586813,-1.0260404166579862,1999,"# generated using pymatgen data_H3C6SeO3F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91976500 _cell_length_b 5.55736894 _cell_length_c 17.92903523 _cell_angle_alpha 81.12082300 _cell_angle_beta 88.82203711 _cell_angle_gamma 85.09500572 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3C6SeO3F5 _chemical_formula_sum 'H6 C12 Se2 O6 F10' _cell_volume 482.53518442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.31479200 0.86921400 0.58447000 1 H H1 1 0.68520800 0.13078600 0.41553000 1 H H2 1 0.09485700 0.22783100 0.55854800 1 H H3 1 0.90514300 0.77216900 0.44145200 1 H H4 1 0.41472800 0.23672000 0.55544300 1 H H5 1 0.58527200 0.76328000 0.44455700 1 C C6 1 0.65934800 0.50229000 0.73630600 1 C C7 1 0.34065200 0.49771000 0.26369400 1 C C8 1 0.50467400 0.31082300 0.76593500 1 C C9 1 0.49532600 0.68917700 0.23406500 1 C C10 1 0.49360900 0.23025600 0.84348600 1 C C11 1 0.50639100 0.76974400 0.15651400 1 C C12 1 0.63962800 0.34261300 0.89278700 1 C C13 1 0.36037200 0.65738700 0.10721300 1 C C14 1 0.79355800 0.53622900 0.86399500 1 C C15 1 0.20644200 0.46377100 0.13600500 1 C C16 1 0.80041100 0.61328900 0.78625500 1 C C17 1 0.19958900 0.38671100 0.21374500 1 Se Se18 1 0.69547800 0.61791600 0.62579800 1 Se Se19 1 0.30452200 0.38208400 0.37420200 1 O O20 1 0.33694100 0.69488600 0.61379800 1 O O21 1 0.66305900 0.30511400 0.38620200 1 O O22 1 0.73849300 0.35400300 0.59187100 1 O O23 1 0.26150700 0.64599700 0.40812900 1 O O24 1 0.26502300 0.14553100 0.54093700 1 O O25 1 0.73497700 0.85446900 0.45906300 1 F F26 1 0.35897900 0.19756100 0.72077200 1 F F27 1 0.64102100 0.80243900 0.27922800 1 F F28 1 0.34416700 0.04466000 0.87169100 1 F F29 1 0.65583300 0.95534000 0.12830900 1 F F30 1 0.63121200 0.26486500 0.96721400 1 F F31 1 0.36878800 0.73513500 0.03278600 1 F F32 1 0.93261200 0.64562000 0.91134800 1 F F33 1 0.06738800 0.35438000 0.08865200 1 F F34 1 0.94921900 0.80365200 0.75998300 1 F F35 1 0.05078100 0.19634800 0.24001700 1 " 734019,mp-734019,False,0.0,-1.535702066645768,1999,"# generated using pymatgen data_Na2Zn(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63159800 _cell_length_b 8.09378700 _cell_length_c 11.47200127 _cell_angle_alpha 49.18866422 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Zn(HO)4 _chemical_formula_sum 'Na8 Zn4 H16 O16' _cell_volume 466.04516846 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.56225100 0.48624400 0.28791600 1 Na Na1 1 0.93774900 0.48624400 0.78791600 1 Na Na2 1 0.43774900 0.51375600 0.71208400 1 Na Na3 1 0.06225100 0.51375600 0.21208400 1 Na Na4 1 0.74905300 0.98382200 0.50794500 1 Na Na5 1 0.75094700 0.98382200 0.00794500 1 Na Na6 1 0.25094700 0.01617800 0.49205500 1 Na Na7 1 0.24905300 0.01617800 0.99205500 1 Zn Zn8 1 0.74814900 0.31347100 0.63881100 1 Zn Zn9 1 0.75185100 0.31347100 0.13881100 1 Zn Zn10 1 0.25185100 0.68652900 0.36118900 1 Zn Zn11 1 0.24814900 0.68652900 0.86118900 1 H H12 1 0.54539100 0.30846400 0.97497800 1 H H13 1 0.95460900 0.30846400 0.47497800 1 H H14 1 0.45460900 0.69153600 0.02502200 1 H H15 1 0.04539100 0.69153600 0.52502200 1 H H16 1 0.81030200 0.70711100 0.96273600 1 H H17 1 0.68969800 0.70711100 0.46273600 1 H H18 1 0.18969800 0.29288900 0.03726400 1 H H19 1 0.31030200 0.29288900 0.53726400 1 H H20 1 0.53611600 0.94110400 0.22237800 1 H H21 1 0.96388400 0.94110400 0.72237800 1 H H22 1 0.46388400 0.05889600 0.77762200 1 H H23 1 0.03611600 0.05889600 0.27762200 1 H H24 1 0.59303000 0.77382800 0.75850700 1 H H25 1 0.90697000 0.77382800 0.25850700 1 H H26 1 0.40697000 0.22617200 0.24149300 1 H H27 1 0.09303000 0.22617200 0.74149300 1 O O28 1 0.69355600 0.30298200 0.97656600 1 O O29 1 0.80644400 0.30298200 0.47656600 1 O O30 1 0.30644400 0.69701800 0.02343400 1 O O31 1 0.19355600 0.69701800 0.52343400 1 O O32 1 0.74559600 0.62165700 0.56603000 1 O O33 1 0.75440400 0.62165700 0.06603000 1 O O34 1 0.25440400 0.37834300 0.43397000 1 O O35 1 0.24559600 0.37834300 0.93397000 1 O O36 1 0.50064100 0.18067500 0.77122700 1 O O37 1 0.99935900 0.18067500 0.27122700 1 O O38 1 0.49935900 0.81932500 0.22877300 1 O O39 1 0.00064100 0.81932500 0.72877300 1 O O40 1 0.53241500 0.17160800 0.29926700 1 O O41 1 0.96758500 0.17160800 0.79926700 1 O O42 1 0.46758500 0.82839200 0.70073300 1 O O43 1 0.03241500 0.82839200 0.20073300 1 " 733932,mp-733932,False,0.0,-1.1339638077500005,1999,"# generated using pymatgen data_InH5(NF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47927800 _cell_length_b 7.83749300 _cell_length_c 11.28559315 _cell_angle_alpha 51.34233172 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InH5(NF)2 _chemical_formula_sum 'In4 H20 N8 F8' _cell_volume 378.45647807 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.56185500 0.28306200 0.36104200 1 In In1 1 0.93814500 0.28306200 0.86104200 1 In In2 1 0.43814500 0.71693800 0.63895800 1 In In3 1 0.06185500 0.71693800 0.13895800 1 H H4 1 0.79026000 0.56079700 0.39116500 1 H H5 1 0.70974000 0.56079700 0.89116500 1 H H6 1 0.20974000 0.43920300 0.60883500 1 H H7 1 0.29026000 0.43920300 0.10883500 1 H H8 1 0.99309500 0.38069700 0.42566600 1 H H9 1 0.50690500 0.38069700 0.92566600 1 H H10 1 0.00690500 0.61930300 0.57433400 1 H H11 1 0.49309500 0.61930300 0.07433400 1 H H12 1 0.97728000 0.10346000 0.33604500 1 H H13 1 0.52272000 0.10346000 0.83604500 1 H H14 1 0.02272000 0.89654000 0.66395500 1 H H15 1 0.47728000 0.89654000 0.16395500 1 H H16 1 0.74122100 0.99509900 0.31521600 1 H H17 1 0.75877900 0.99509900 0.81521600 1 H H18 1 0.25877900 0.00490100 0.68478400 1 H H19 1 0.24122100 0.00490100 0.18478400 1 H H20 1 0.84425700 0.24264500 0.16867500 1 H H21 1 0.65574300 0.24264500 0.66867500 1 H H22 1 0.15574300 0.75735500 0.83132500 1 H H23 1 0.34425700 0.75735500 0.33132500 1 N N24 1 0.85662400 0.48243200 0.35106600 1 N N25 1 0.64337600 0.48243200 0.85106600 1 N N26 1 0.14337600 0.51756800 0.64893400 1 N N27 1 0.35662400 0.51756800 0.14893400 1 N N28 1 0.81060700 0.14052500 0.28313500 1 N N29 1 0.68939300 0.14052500 0.78313500 1 N N30 1 0.18939300 0.85947500 0.71686500 1 N N31 1 0.31060700 0.85947500 0.21686500 1 F F32 1 0.69522000 0.97683100 0.58516000 1 F F33 1 0.80478000 0.97683100 0.08516000 1 F F34 1 0.30478000 0.02316900 0.41484000 1 F F35 1 0.19522000 0.02316900 0.91484000 1 F F36 1 0.33829500 0.31769500 0.50019700 1 F F37 1 0.16170500 0.31769500 0.00019700 1 F F38 1 0.66170500 0.68230500 0.49980300 1 F F39 1 0.83829500 0.68230500 0.99980300 1 " 1061766,mp-1061766,False,0.0,-1.0211946,1999,"# generated using pymatgen data_CeNiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10371660 _cell_length_b 4.10371660 _cell_length_c 3.96769900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000969 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeNiAs _chemical_formula_sum 'Ce1 Ni1 As1' _cell_volume 57.86607554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.66666700 0.33333300 0.00000000 1 Ni Ni1 1 0.33333300 0.66666700 0.50000000 1 As As2 1 0.00000000 0.00000000 0.50000000 1 " 3776,mp-3776,False,0.0,-0.3778866685714277,1999,"# generated using pymatgen data_Er2Mo2C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05543502 _cell_length_b 6.05543502 _cell_length_c 5.68890467 _cell_angle_alpha 69.04651267 _cell_angle_beta 69.04651267 _cell_angle_gamma 31.90496361 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Mo2C3 _chemical_formula_sum 'Er2 Mo2 C3' _cell_volume 102.33955510 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.61059100 0.61059100 0.17307100 1 Er Er1 1 0.38940900 0.38940900 0.82692900 1 Mo Mo2 1 0.84335900 0.84335900 0.32658600 1 Mo Mo3 1 0.15664100 0.15664100 0.67341400 1 C C4 1 0.24765500 0.24765500 0.26452000 1 C C5 1 0.75234500 0.75234500 0.73548000 1 C C6 1 0.00000000 0.00000000 0.00000000 1 " 557600,mp-557600,False,0.08439585020833285,-1.9362702912499998,1999,"# generated using pymatgen data_SbC2N(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59679800 _cell_length_b 9.02008200 _cell_length_c 15.59140902 _cell_angle_alpha 78.95901619 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbC2N(OF3)2 _chemical_formula_sum 'Sb4 C8 N4 O8 F24' _cell_volume 772.54103973 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.74113100 0.29479600 0.40159500 1 Sb Sb1 1 0.24113100 0.70520400 0.09840500 1 Sb Sb2 1 0.25886900 0.70520400 0.59840500 1 Sb Sb3 1 0.75886900 0.29479600 0.90159500 1 C C4 1 0.85053700 0.64368500 0.85766600 1 C C5 1 0.64946300 0.64368500 0.35766600 1 C C6 1 0.40654600 0.14880500 0.16855900 1 C C7 1 0.35053700 0.35631500 0.64233400 1 C C8 1 0.09345400 0.14880500 0.66855900 1 C C9 1 0.14946300 0.35631500 0.14233400 1 C C10 1 0.59345400 0.85119500 0.83144100 1 C C11 1 0.90654600 0.85119500 0.33144100 1 N N12 1 0.70796600 0.78963600 0.33940200 1 N N13 1 0.20796600 0.21036400 0.16059800 1 N N14 1 0.79203400 0.78963600 0.83940200 1 N N15 1 0.29203400 0.21036400 0.66059800 1 O O16 1 0.42210900 0.92489700 0.82039800 1 O O17 1 0.07789100 0.92489700 0.32039800 1 O O18 1 0.70759000 0.53623700 0.87496400 1 O O19 1 0.92210900 0.07510300 0.67960200 1 O O20 1 0.57789100 0.07510300 0.17960200 1 O O21 1 0.79241000 0.53623700 0.37496400 1 O O22 1 0.29241000 0.46376300 0.12503600 1 O O23 1 0.20759000 0.46376300 0.62503600 1 F F24 1 0.05369300 0.67634400 0.20267600 1 F F25 1 0.93335200 0.29755000 0.50205000 1 F F26 1 0.47793400 0.29561900 0.83283300 1 F F27 1 0.46624500 0.32592700 0.46801300 1 F F28 1 0.02206600 0.29561900 0.33283300 1 F F29 1 0.08278500 0.61963900 0.85583300 1 F F30 1 0.52206600 0.70438100 0.16716700 1 F F31 1 0.97793400 0.70438100 0.66716700 1 F F32 1 0.43335200 0.70245000 0.99795000 1 F F33 1 0.58278500 0.38036100 0.64416700 1 F F34 1 0.29073100 0.91846800 0.57751400 1 F F35 1 0.55369300 0.32365600 0.29732400 1 F F36 1 0.94630700 0.32365600 0.79732400 1 F F37 1 0.79073100 0.08153200 0.92248600 1 F F38 1 0.70926900 0.08153200 0.42248600 1 F F39 1 0.91721500 0.38036100 0.14416700 1 F F40 1 0.41721500 0.61963900 0.35583300 1 F F41 1 0.20926900 0.91846800 0.07751400 1 F F42 1 0.44630700 0.67634400 0.70267600 1 F F43 1 0.03375500 0.32592700 0.96801300 1 F F44 1 0.06664800 0.70245000 0.49795000 1 F F45 1 0.96624500 0.67407300 0.03198700 1 F F46 1 0.53375500 0.67407300 0.53198700 1 F F47 1 0.56664800 0.29755000 0.00205000 1 " 1202993,mp-1202993,False,0.002558203269241943,-2.114572174935897,1999,"# generated using pymatgen data_Cu3P4Pb3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29311791 _cell_length_b 9.29311791 _cell_length_c 18.12942481 _cell_angle_alpha 65.01748039 _cell_angle_beta 65.01748039 _cell_angle_gamma 31.16271340 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3P4Pb3O16 _chemical_formula_sum 'Cu6 P8 Pb6 O32' _cell_volume 728.16993301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.50000000 1 Cu Cu1 1 0.00000000 0.50000000 0.00000000 1 Cu Cu2 1 0.99604300 0.55407500 0.35281600 1 Cu Cu3 1 0.44592500 0.00395700 0.14718400 1 Cu Cu4 1 0.00395700 0.44592500 0.64718400 1 Cu Cu5 1 0.55407500 0.99604300 0.85281600 1 P P6 1 0.10851300 0.62114600 0.46991300 1 P P7 1 0.37885400 0.89148700 0.03008700 1 P P8 1 0.89148700 0.37885400 0.53008700 1 P P9 1 0.62114600 0.10851300 0.96991300 1 P P10 1 0.87689200 0.42438800 0.26192200 1 P P11 1 0.57561200 0.12310800 0.23807800 1 P P12 1 0.12310800 0.57561200 0.73807800 1 P P13 1 0.42438800 0.87689200 0.76192200 1 Pb Pb14 1 0.21163000 0.78837000 0.25000000 1 Pb Pb15 1 0.78837000 0.21163000 0.75000000 1 Pb Pb16 1 0.30305400 0.91126000 0.40523600 1 Pb Pb17 1 0.08874000 0.69694600 0.09476400 1 Pb Pb18 1 0.69694600 0.08874000 0.59476400 1 Pb Pb19 1 0.91126000 0.30305400 0.90523600 1 O O20 1 0.85796000 0.72816700 0.53694500 1 O O21 1 0.27183300 0.14204000 0.96305500 1 O O22 1 0.14204000 0.27183300 0.46305500 1 O O23 1 0.72816700 0.85796000 0.03694500 1 O O24 1 0.04931400 0.68596300 0.38493600 1 O O25 1 0.31403700 0.95068600 0.11506400 1 O O26 1 0.95068600 0.31403700 0.61506400 1 O O27 1 0.68596300 0.04931400 0.88493600 1 O O28 1 0.38783700 0.30100400 0.49454000 1 O O29 1 0.69899600 0.61216300 0.00546000 1 O O30 1 0.61216300 0.69899600 0.50546000 1 O O31 1 0.30100400 0.38783700 0.99454000 1 O O32 1 0.11478300 0.77814400 0.47286900 1 O O33 1 0.22185600 0.88521700 0.02713100 1 O O34 1 0.88521700 0.22185600 0.52713100 1 O O35 1 0.77814400 0.11478300 0.97286900 1 O O36 1 0.55852000 0.72193500 0.25845500 1 O O37 1 0.27806500 0.44148000 0.24154500 1 O O38 1 0.44148000 0.27806500 0.74154500 1 O O39 1 0.72193500 0.55852000 0.75845500 1 O O40 1 0.96372500 0.39094900 0.33319000 1 O O41 1 0.60905100 0.03627500 0.16681000 1 O O42 1 0.03627500 0.60905100 0.66681000 1 O O43 1 0.39094900 0.96372500 0.83319000 1 O O44 1 0.04376400 0.39067200 0.17788500 1 O O45 1 0.60932800 0.95623600 0.32211500 1 O O46 1 0.95623600 0.60932800 0.82211500 1 O O47 1 0.39067200 0.04376400 0.67788500 1 O O48 1 0.93408900 0.19724800 0.29189400 1 O O49 1 0.80275200 0.06591100 0.20810600 1 O O50 1 0.06591100 0.80275200 0.70810600 1 O O51 1 0.19724800 0.93408900 0.79189400 1 " 1103457,mp-1103457,False,0.0005161013636287848,-0.8070442680303025,1999,"# generated using pymatgen data_Eu3Zn2(CuP2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09380464 _cell_length_b 4.09380464 _cell_length_c 15.01787600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001033 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3Zn2(CuP2)2 _chemical_formula_sum 'Eu3 Zn2 Cu2 P4' _cell_volume 217.96829558 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Eu Eu1 1 0.00000000 0.00000000 0.72730600 1 Eu Eu2 1 0.00000000 0.00000000 0.27269400 1 Zn Zn3 1 0.66666700 0.33333300 0.43989500 1 Zn Zn4 1 0.33333300 0.66666700 0.56010500 1 Cu Cu5 1 0.66666700 0.33333300 0.86350600 1 Cu Cu6 1 0.33333300 0.66666700 0.13649400 1 P P7 1 0.66666700 0.33333300 0.13593400 1 P P8 1 0.33333300 0.66666700 0.86406600 1 P P9 1 0.66666700 0.33333300 0.60662700 1 P P10 1 0.33333300 0.66666700 0.39337300 1 " 1203092,mp-1203092,False,0.16229805235000772,-1.893412251479166,1999,"# generated using pymatgen data_YCuSO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08452600 _cell_length_b 6.11837800 _cell_length_c 14.90000100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuSO7 _chemical_formula_sum 'Y4 Cu4 S4 O28' _cell_volume 554.68874451 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.25000000 0.46080600 0.91530300 1 Y Y1 1 0.25000000 0.03919400 0.41530300 1 Y Y2 1 0.75000000 0.53919400 0.08469700 1 Y Y3 1 0.75000000 0.96080600 0.58469700 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Cu Cu5 1 0.50000000 0.50000000 0.50000000 1 Cu Cu6 1 0.50000000 0.00000000 0.00000000 1 Cu Cu7 1 0.00000000 0.50000000 0.50000000 1 S S8 1 0.25000000 0.73542400 0.69374200 1 S S9 1 0.25000000 0.76457600 0.19374200 1 S S10 1 0.75000000 0.26457600 0.30625800 1 S S11 1 0.75000000 0.23542400 0.80625800 1 O O12 1 0.25000000 0.52727800 0.64318300 1 O O13 1 0.25000000 0.97272200 0.14318300 1 O O14 1 0.75000000 0.47272200 0.35681700 1 O O15 1 0.75000000 0.02727800 0.85681700 1 O O16 1 0.25000000 0.69922400 0.79210500 1 O O17 1 0.25000000 0.80077600 0.29210500 1 O O18 1 0.75000000 0.30077600 0.20789500 1 O O19 1 0.75000000 0.19922400 0.70789500 1 O O20 1 0.94900900 0.36557600 0.82835500 1 O O21 1 0.55099100 0.13442400 0.32835500 1 O O22 1 0.44900900 0.63442400 0.17164500 1 O O23 1 0.05099100 0.86557600 0.67164500 1 O O24 1 0.05099100 0.63442400 0.17164500 1 O O25 1 0.44900900 0.86557600 0.67164500 1 O O26 1 0.55099100 0.36557600 0.82835500 1 O O27 1 0.94900900 0.13442400 0.32835500 1 O O28 1 0.01477800 0.70618200 0.98636600 1 O O29 1 0.48522200 0.79381800 0.48636600 1 O O30 1 0.51477800 0.29381800 0.01363400 1 O O31 1 0.98522200 0.20618200 0.51363400 1 O O32 1 0.98522200 0.29381800 0.01363400 1 O O33 1 0.51477800 0.20618200 0.51363400 1 O O34 1 0.48522200 0.70618200 0.98636600 1 O O35 1 0.01477800 0.79381800 0.48636600 1 O O36 1 0.25000000 0.05562100 0.93570000 1 O O37 1 0.25000000 0.44437900 0.43570000 1 O O38 1 0.75000000 0.94437900 0.06430000 1 O O39 1 0.75000000 0.55562100 0.56430000 1 " 19224,mp-19224,False,0.013455192424232543,-2.666855457993731,1999,"# generated using pymatgen data_Ca3MnZnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46117797 _cell_length_b 6.46117797 _cell_length_c 6.46117810 _cell_angle_alpha 92.02983200 _cell_angle_beta 92.02983200 _cell_angle_gamma 92.02983783 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3MnZnO6 _chemical_formula_sum 'Ca6 Mn2 Zn2 O12' _cell_volume 269.21355800 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.61318000 0.88682000 1 Ca Ca1 1 0.38682000 0.11318000 0.75000000 1 Ca Ca2 1 0.11318000 0.75000000 0.38682000 1 Ca Ca3 1 0.75000000 0.38682000 0.11318000 1 Ca Ca4 1 0.61318000 0.88682000 0.25000000 1 Ca Ca5 1 0.88682000 0.25000000 0.61318000 1 Mn Mn6 1 0.50000000 0.50000000 0.50000000 1 Mn Mn7 1 0.00000000 0.00000000 0.00000000 1 Zn Zn8 1 0.75000000 0.75000000 0.75000000 1 Zn Zn9 1 0.25000000 0.25000000 0.25000000 1 O O10 1 0.54603300 0.21535900 0.41714900 1 O O11 1 0.45396700 0.78464100 0.58285100 1 O O12 1 0.78464100 0.58285100 0.45396700 1 O O13 1 0.58285100 0.45396700 0.78464100 1 O O14 1 0.71535900 0.04603300 0.91714900 1 O O15 1 0.04603300 0.91714900 0.71535900 1 O O16 1 0.08285100 0.28464100 0.95396700 1 O O17 1 0.95396700 0.08285100 0.28464100 1 O O18 1 0.28464100 0.95396700 0.08285100 1 O O19 1 0.41714900 0.54603300 0.21535900 1 O O20 1 0.21535900 0.41714900 0.54603300 1 O O21 1 0.91714900 0.71535900 0.04603300 1 " 1205193,mp-1205193,False,0.23504618201923755,-0.5343763017788457,1999,"# generated using pymatgen data_H7C2SNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33957000 _cell_length_b 6.61995872 _cell_length_c 13.43486204 _cell_angle_alpha 97.64886754 _cell_angle_beta 102.18678192 _cell_angle_gamma 91.50271586 _symmetry_Int_Tables_number 1 _chemical_formula_structural H7C2SNO2 _chemical_formula_sum 'H28 C8 S4 N4 O8' _cell_volume 545.36093461 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.85719800 0.29854300 0.63435500 1 H H1 1 0.14280200 0.70145700 0.36564500 1 H H2 1 0.67522800 0.15686500 0.52357100 1 H H3 1 0.32477200 0.84313500 0.47642900 1 H H4 1 0.66720300 0.43060800 0.54995400 1 H H5 1 0.33279700 0.56939200 0.45004600 1 H H6 1 0.69977300 0.17137500 0.88377800 1 H H7 1 0.30022700 0.82862500 0.11622200 1 H H8 1 0.81914800 0.36304100 0.99209100 1 H H9 1 0.18085200 0.63695900 0.00790900 1 H H10 1 0.53039200 0.33851000 0.94483000 1 H H11 1 0.46960800 0.66149000 0.05517000 1 H H12 1 0.18958700 0.67767200 0.78404900 1 H H13 1 0.81041300 0.32232800 0.21595100 1 H H14 1 0.35176100 0.84217800 0.74724100 1 H H15 1 0.64823900 0.15782200 0.25275900 1 H H16 1 0.07905000 0.66617100 0.60545200 1 H H17 1 0.92095000 0.33382900 0.39454800 1 H H18 1 0.87840500 0.78432700 0.66711300 1 H H19 1 0.12159500 0.21567300 0.33288700 1 H H20 1 0.06460700 0.93908500 0.62160300 1 H H21 1 0.93539300 0.06091500 0.37839700 1 H H22 1 0.27039900 0.99053300 0.90500300 1 H H23 1 0.72960100 0.00946700 0.09499700 1 H H24 1 0.14578900 0.12541100 0.80219000 1 H H25 1 0.85421100 0.87458900 0.19781000 1 H H26 1 0.98754600 0.94371200 0.84788500 1 H H27 1 0.01245400 0.05628800 0.15211500 1 C C28 1 0.69635400 0.28939600 0.58375200 1 C C29 1 0.30364600 0.71060400 0.41624800 1 C C30 1 0.68779600 0.32443400 0.92394000 1 C C31 1 0.31220400 0.67556600 0.07606000 1 C C32 1 0.04305000 0.79980400 0.65495400 1 C C33 1 0.95695000 0.20019600 0.34504600 1 C C34 1 0.14694400 0.98112500 0.83380800 1 C C35 1 0.85305600 0.01887500 0.16619200 1 S S36 1 0.49661800 0.25803600 0.65652100 1 S S37 1 0.50338200 0.74196400 0.34347900 1 S S38 1 0.71118200 0.50630500 0.83987800 1 S S39 1 0.28881800 0.49369500 0.16012200 1 N N40 1 0.51588500 0.45694800 0.74114400 1 N N41 1 0.48411500 0.54305200 0.25885600 1 N N42 1 0.19617700 0.81603500 0.75681400 1 N N43 1 0.80382300 0.18396500 0.24318600 1 O O44 1 0.28726600 0.26117000 0.58667800 1 O O45 1 0.71273400 0.73883000 0.41332200 1 O O46 1 0.54004200 0.06809900 0.70155200 1 O O47 1 0.45995800 0.93190100 0.29844800 1 O O48 1 0.67177300 0.70474200 0.89210900 1 O O49 1 0.32822700 0.29525800 0.10789100 1 O O50 1 0.92667200 0.48665200 0.81577200 1 O O51 1 0.07332800 0.51334800 0.18422800 1 " 557658,mp-557658,False,0.0,-2.6524711267948717,1999,"# generated using pymatgen data_RbZnB(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54680909 _cell_length_b 7.75712855 _cell_length_c 7.95980774 _cell_angle_alpha 118.62841426 _cell_angle_beta 101.66163337 _cell_angle_gamma 103.70876962 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbZnB(PO4)2 _chemical_formula_sum 'Rb2 Zn2 B2 P4 O16' _cell_volume 369.12951866 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.27500300 0.66161700 0.41692000 1 Rb Rb1 1 0.72499700 0.33838300 0.58308000 1 Zn Zn2 1 0.19842900 0.29431300 0.74108300 1 Zn Zn3 1 0.80157100 0.70568700 0.25891700 1 B B4 1 0.29773300 0.07358200 0.06931400 1 B B5 1 0.70226700 0.92641800 0.93068600 1 P P6 1 0.03475300 0.10991500 0.27539600 1 P P7 1 0.44968800 0.77860900 0.08142100 1 P P8 1 0.55031200 0.22139100 0.91857900 1 P P9 1 0.96524700 0.89008500 0.72460400 1 O O10 1 0.19980600 0.18572500 0.20338900 1 O O11 1 0.26190700 0.58055400 0.97568300 1 O O12 1 0.08440500 0.29625900 0.49571500 1 O O13 1 0.98143200 0.10126100 0.74963400 1 O O14 1 0.80019400 0.81427500 0.79661100 1 O O15 1 0.44713500 0.24546100 0.07777000 1 O O16 1 0.59578800 0.01511600 0.83727700 1 O O17 1 0.16202500 0.90493500 0.85649500 1 O O18 1 0.83797500 0.09506500 0.14350500 1 O O19 1 0.40929200 0.18490000 0.72440500 1 O O20 1 0.91559500 0.70374100 0.50428500 1 O O21 1 0.01856800 0.89873900 0.25036600 1 O O22 1 0.55286500 0.75453900 0.92223000 1 O O23 1 0.59070800 0.81510000 0.27559500 1 O O24 1 0.40421200 0.98488400 0.16272300 1 O O25 1 0.73809300 0.41944600 0.02431700 1 " 28532,mp-28532,False,0.04998154983333247,-0.9747171000000001,1999,"# generated using pymatgen data_CrInBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.15506100 _cell_length_b 4.29588500 _cell_length_c 9.53244597 _cell_angle_alpha 83.86088559 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrInBr3 _chemical_formula_sum 'Cr4 In4 Br12' _cell_volume 617.04510777 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.95153400 0.23125200 0.34023500 1 Cr Cr1 1 0.45153400 0.76874800 0.15976500 1 Cr Cr2 1 0.04846600 0.76874800 0.65976500 1 Cr Cr3 1 0.54846600 0.23125200 0.84023500 1 In In4 1 0.66504400 0.75708600 0.46501900 1 In In5 1 0.16504400 0.24291400 0.03498100 1 In In6 1 0.33495600 0.24291400 0.53498100 1 In In7 1 0.83495600 0.75708600 0.96501900 1 Br Br8 1 0.69819000 0.25220200 0.72604200 1 Br Br9 1 0.19819000 0.74779800 0.77395800 1 Br Br10 1 0.30181000 0.74779800 0.27395800 1 Br Br11 1 0.80181000 0.25220200 0.22604200 1 Br Br12 1 0.40070200 0.19992600 0.97071900 1 Br Br13 1 0.90070200 0.80007400 0.52928100 1 Br Br14 1 0.59929800 0.80007400 0.02928100 1 Br Br15 1 0.09929800 0.19992600 0.47071900 1 Br Br16 1 0.49252200 0.69246400 0.67408200 1 Br Br17 1 0.99252200 0.30753600 0.82591800 1 Br Br18 1 0.50747800 0.30753600 0.32591800 1 Br Br19 1 0.00747800 0.69246400 0.17408200 1 " 24103,mp-24103,False,0.026249183571428247,-0.8322952061904767,1999,"# generated using pymatgen data_CuH12Br4(NO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10989000 _cell_length_b 8.10989000 _cell_length_c 8.29563000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH12Br4(NO)2 _chemical_formula_sum 'Cu2 H24 Br8 N4 O4' _cell_volume 545.60620496 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.50000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.92965500 0.92965500 0.69376600 1 H H3 1 0.07034500 0.07034500 0.69376600 1 H H4 1 0.92965500 0.92965500 0.30623400 1 H H5 1 0.42965500 0.57034500 0.19376600 1 H H6 1 0.57034500 0.42965500 0.19376600 1 H H7 1 0.57034500 0.42965500 0.80623400 1 H H8 1 0.42965500 0.57034500 0.80623400 1 H H9 1 0.07034500 0.07034500 0.30623400 1 H H10 1 0.07120100 0.42322600 0.32187700 1 H H11 1 0.92879900 0.57677400 0.32187700 1 H H12 1 0.42322600 0.07120100 0.67812300 1 H H13 1 0.92322600 0.42879900 0.82187700 1 H H14 1 0.07677400 0.57120100 0.82187700 1 H H15 1 0.42879900 0.92322600 0.17812300 1 H H16 1 0.57120100 0.07677400 0.17812300 1 H H17 1 0.57677400 0.92879900 0.67812300 1 H H18 1 0.92879900 0.57677400 0.67812300 1 H H19 1 0.07120100 0.42322600 0.67812300 1 H H20 1 0.42322600 0.07120100 0.32187700 1 H H21 1 0.42879900 0.92322600 0.82187700 1 H H22 1 0.57120100 0.07677400 0.82187700 1 H H23 1 0.92322600 0.42879900 0.17812300 1 H H24 1 0.07677400 0.57120100 0.17812300 1 H H25 1 0.57677400 0.92879900 0.32187700 1 Br Br26 1 0.21492600 0.21492600 0.50000000 1 Br Br27 1 0.71492600 0.28507400 0.00000000 1 Br Br28 1 0.78831400 0.78831400 0.00000000 1 Br Br29 1 0.71168600 0.28831400 0.50000000 1 Br Br30 1 0.28831400 0.71168600 0.50000000 1 Br Br31 1 0.21168600 0.21168600 0.00000000 1 Br Br32 1 0.28507400 0.71492600 0.00000000 1 Br Br33 1 0.78507400 0.78507400 0.50000000 1 N N34 1 0.00000000 0.50000000 0.75000000 1 N N35 1 0.00000000 0.50000000 0.25000000 1 N N36 1 0.50000000 0.00000000 0.75000000 1 N N37 1 0.50000000 0.00000000 0.25000000 1 O O38 1 0.00000000 0.00000000 0.76292900 1 O O39 1 0.50000000 0.50000000 0.26292900 1 O O40 1 0.50000000 0.50000000 0.73707100 1 O O41 1 0.00000000 0.00000000 0.23707100 1 " 16904,mp-16904,False,0.020188974166667872,-1.5386126358333332,1999,"# generated using pymatgen data_Ba2CdTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81932500 _cell_length_b 10.01114400 _cell_length_c 19.38172800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CdTe3 _chemical_formula_sum 'Ba8 Cd4 Te12' _cell_volume 935.10938883 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25345000 0.53704900 1 Ba Ba1 1 0.75000000 0.74655000 0.46295100 1 Ba Ba2 1 0.25000000 0.75345000 0.96295100 1 Ba Ba3 1 0.75000000 0.24655000 0.03704900 1 Ba Ba4 1 0.25000000 0.42636300 0.28543900 1 Ba Ba5 1 0.75000000 0.57363700 0.71456100 1 Ba Ba6 1 0.25000000 0.92636300 0.21456100 1 Ba Ba7 1 0.75000000 0.07363700 0.78543900 1 Cd Cd8 1 0.75000000 0.13047700 0.36408200 1 Cd Cd9 1 0.25000000 0.36952300 0.86408200 1 Cd Cd10 1 0.75000000 0.63047700 0.13591800 1 Cd Cd11 1 0.25000000 0.86952300 0.63591800 1 Te Te12 1 0.25000000 0.11320800 0.92826700 1 Te Te13 1 0.75000000 0.88679200 0.07173300 1 Te Te14 1 0.25000000 0.61320800 0.57173300 1 Te Te15 1 0.75000000 0.38679200 0.42826700 1 Te Te16 1 0.25000000 0.98826100 0.40320000 1 Te Te17 1 0.75000000 0.51173900 0.90320000 1 Te Te18 1 0.25000000 0.48826100 0.09680000 1 Te Te19 1 0.75000000 0.01173900 0.59680000 1 Te Te20 1 0.75000000 0.19217300 0.22027700 1 Te Te21 1 0.25000000 0.80782700 0.77972300 1 Te Te22 1 0.75000000 0.69217300 0.27972300 1 Te Te23 1 0.25000000 0.30782700 0.72027700 1 " 24102,mp-24102,False,0.011242665069460145,-1.8055749816666677,1999,"# generated using pymatgen data_VFeH2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56057200 _cell_length_b 5.70972824 _cell_length_c 6.76819061 _cell_angle_alpha 100.49305977 _cell_angle_beta 95.03978208 _cell_angle_gamma 107.19249355 _symmetry_Int_Tables_number 1 _chemical_formula_structural VFeH2O5 _chemical_formula_sum 'V2 Fe2 H4 O10' _cell_volume 199.54186410 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.25793500 0.62096200 0.75581000 1 V V1 1 0.74206500 0.37903800 0.24419000 1 Fe Fe2 1 0.63622100 0.21672000 0.69928300 1 Fe Fe3 1 0.36377900 0.78328000 0.30071700 1 H H4 1 0.08003100 0.11331800 0.70391200 1 H H5 1 0.91996900 0.88668200 0.29608800 1 H H6 1 0.87398200 0.85032800 0.71180000 1 H H7 1 0.12601800 0.14967200 0.28820000 1 O O8 1 0.64737200 0.63881200 0.33059300 1 O O9 1 0.62349400 0.26224600 0.99379300 1 O O10 1 0.37650600 0.73775400 0.00620700 1 O O11 1 0.35262800 0.36118800 0.66940700 1 O O12 1 0.37782700 0.86160700 0.61793000 1 O O13 1 0.90871000 0.03390400 0.73759000 1 O O14 1 0.07515000 0.47082900 0.27839400 1 O O15 1 0.92485000 0.52917100 0.72160600 1 O O16 1 0.09129000 0.96609600 0.26241000 1 O O17 1 0.62217300 0.13839300 0.38207000 1 " 19242,mp-19242,False,0.0,-2.474236319333334,1999,"# generated using pymatgen data_YNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24150400 _cell_length_b 5.58471300 _cell_length_c 7.50216300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiO3 _chemical_formula_sum 'Y4 Ni4 O12' _cell_volume 219.60553244 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.48036700 0.42618500 0.75000000 1 Y Y1 1 0.01963300 0.92618500 0.75000000 1 Y Y2 1 0.51963300 0.57381500 0.25000000 1 Y Y3 1 0.98036700 0.07381500 0.25000000 1 Ni Ni4 1 0.00000000 0.50000000 0.00000000 1 Ni Ni5 1 0.50000000 0.00000000 0.50000000 1 Ni Ni6 1 0.00000000 0.50000000 0.50000000 1 Ni Ni7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.69109300 0.29878200 0.44697800 1 O O9 1 0.80890700 0.79878200 0.05302200 1 O O10 1 0.30890700 0.70121800 0.55302200 1 O O11 1 0.19109300 0.20121800 0.94697800 1 O O12 1 0.19109300 0.20121800 0.55302200 1 O O13 1 0.30890700 0.70121800 0.94697800 1 O O14 1 0.80890700 0.79878200 0.44697800 1 O O15 1 0.69109300 0.29878200 0.05302200 1 O O16 1 0.10298300 0.46827800 0.25000000 1 O O17 1 0.39701700 0.96827800 0.25000000 1 O O18 1 0.89701700 0.53172200 0.75000000 1 O O19 1 0.60298300 0.03172200 0.75000000 1 " 727356,mp-727356,False,0.1002106711250006,-1.0512350877499999,1999,"# generated using pymatgen data_Dy(BrO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27653100 _cell_length_b 5.94899900 _cell_length_c 11.18686538 _cell_angle_alpha 71.72302951 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(BrO2)3 _chemical_formula_sum 'Dy2 Br6 O12' _cell_volume 396.63456567 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.68589600 0.50000000 0.75000000 1 Dy Dy1 1 0.31410400 0.50000000 0.25000000 1 Br Br2 1 0.08163300 0.00000000 0.75000000 1 Br Br3 1 0.91836700 0.00000000 0.25000000 1 Br Br4 1 0.21090800 0.68919900 0.54891500 1 Br Br5 1 0.78909200 0.31080100 0.45108500 1 Br Br6 1 0.21090800 0.31080100 0.95108500 1 Br Br7 1 0.78909200 0.68919900 0.04891500 1 O O8 1 0.92050000 0.81593300 0.69319900 1 O O9 1 0.07950000 0.18406700 0.30680100 1 O O10 1 0.92050000 0.18406700 0.80680100 1 O O11 1 0.07950000 0.81593300 0.19319900 1 O O12 1 0.71281500 0.44200100 0.56252700 1 O O13 1 0.28718500 0.55799900 0.43747300 1 O O14 1 0.71281500 0.55799900 0.93747300 1 O O15 1 0.28718500 0.44200100 0.06252700 1 O O16 1 0.42721400 0.74081200 0.63822000 1 O O17 1 0.57278600 0.25918800 0.36178000 1 O O18 1 0.42721400 0.25918800 0.86178000 1 O O19 1 0.57278600 0.74081200 0.13822000 1 " 21872,mp-21872,False,0.012616476500001639,-3.916972342999999,1999,"# generated using pymatgen data_PrLuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77056200 _cell_length_b 6.01033000 _cell_length_c 8.35974900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrLuO3 _chemical_formula_sum 'Pr4 Lu4 O12' _cell_volume 289.94102330 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.98433700 0.05388900 0.25000000 1 Pr Pr1 1 0.48433700 0.44611100 0.75000000 1 Pr Pr2 1 0.51566300 0.55388900 0.25000000 1 Pr Pr3 1 0.01566300 0.94611100 0.75000000 1 Lu Lu4 1 0.00000000 0.50000000 0.00000000 1 Lu Lu5 1 0.50000000 0.00000000 0.00000000 1 Lu Lu6 1 0.50000000 0.00000000 0.50000000 1 Lu Lu7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.69194800 0.30582700 0.43525300 1 O O9 1 0.19194800 0.19417300 0.56474700 1 O O10 1 0.80805200 0.80582700 0.06474700 1 O O11 1 0.30805200 0.69417300 0.93525300 1 O O12 1 0.30805200 0.69417300 0.56474700 1 O O13 1 0.80805200 0.80582700 0.43525300 1 O O14 1 0.19194800 0.19417300 0.93525300 1 O O15 1 0.69194800 0.30582700 0.06474700 1 O O16 1 0.12307900 0.44588800 0.25000000 1 O O17 1 0.62307900 0.05411200 0.75000000 1 O O18 1 0.37692100 0.94588800 0.25000000 1 O O19 1 0.87692100 0.55411200 0.75000000 1 " 21871,mp-21871,False,0.0,-1.6729772348750003,1999,"# generated using pymatgen data_CeCrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77226800 _cell_length_b 7.78230400 _cell_length_c 12.91580000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCrS3 _chemical_formula_sum 'Ce4 Cr4 S12' _cell_volume 379.16831845 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.08699700 0.82722800 1 Ce Ce1 1 0.75000000 0.91300300 0.17277200 1 Ce Ce2 1 0.25000000 0.58699700 0.67277200 1 Ce Ce3 1 0.75000000 0.41300300 0.32722800 1 Cr Cr4 1 0.25000000 0.33699600 0.05247900 1 Cr Cr5 1 0.75000000 0.66300400 0.94752100 1 Cr Cr6 1 0.25000000 0.83699600 0.44752100 1 Cr Cr7 1 0.75000000 0.16300400 0.55247900 1 S S8 1 0.25000000 0.48724400 0.89282500 1 S S9 1 0.75000000 0.51275600 0.10717500 1 S S10 1 0.25000000 0.98724400 0.60717500 1 S S11 1 0.75000000 0.01275600 0.39282500 1 S S12 1 0.25000000 0.33962000 0.49337100 1 S S13 1 0.75000000 0.66038000 0.50662900 1 S S14 1 0.25000000 0.83962000 0.00662900 1 S S15 1 0.75000000 0.16038000 0.99337100 1 S S16 1 0.75000000 0.30766900 0.71454200 1 S S17 1 0.25000000 0.69233100 0.28545800 1 S S18 1 0.75000000 0.80766900 0.78545800 1 S S19 1 0.25000000 0.19233100 0.21454200 1 " 21869,mp-21869,False,0.0,-0.3292943899999999,1999,"# generated using pymatgen data_Gd(Sn3Ru2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96594376 _cell_length_b 6.96594376 _cell_length_c 6.96594376 _cell_angle_alpha 120.37398285 _cell_angle_beta 120.37398285 _cell_angle_gamma 89.35345412 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd(Sn3Ru2)2 _chemical_formula_sum 'Gd1 Sn6 Ru4' _cell_volume 237.64736198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.00000000 0.50000000 0.50000000 1 Sn Sn2 1 0.46977400 0.46977400 0.35160400 1 Sn Sn3 1 0.53022600 0.88183000 0.00000000 1 Sn Sn4 1 0.88183000 0.53022600 0.00000000 1 Sn Sn5 1 0.11817000 0.11817000 0.64839600 1 Sn Sn6 1 0.50000000 0.00000000 0.50000000 1 Ru Ru7 1 0.40383200 0.40383200 0.65295100 1 Ru Ru8 1 0.75088100 0.75088100 0.34704900 1 Ru Ru9 1 0.24911900 0.59616800 0.00000000 1 Ru Ru10 1 0.59616800 0.24911900 0.00000000 1 " 24104,mp-24104,False,0.007466238867524844,-2.771548900641025,1999,"# generated using pymatgen data_LiAlSi2H2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99205900 _cell_length_b 7.70566517 _cell_length_c 8.69970290 _cell_angle_alpha 114.40772429 _cell_angle_beta 90.09190693 _cell_angle_gamma 90.05196699 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlSi2H2O7 _chemical_formula_sum 'Li2 Al2 Si4 H4 O14' _cell_volume 304.74321267 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.86896700 0.12467000 0.30060800 1 Li Li1 1 0.36689200 0.85382600 0.68835000 1 Al Al2 1 0.87434500 0.06299000 0.62022800 1 Al Al3 1 0.36718300 0.09319200 0.09997100 1 Si Si4 1 0.30152200 0.51382100 0.10874300 1 Si Si5 1 0.37507600 0.93732600 0.38050500 1 Si Si6 1 0.80255200 0.49708800 0.89668600 1 Si Si7 1 0.86733500 0.90300400 0.89354200 1 H H8 1 0.67543600 0.46285800 0.48558800 1 H H9 1 0.79643700 0.45746000 0.32009800 1 H H10 1 0.17355200 0.51365000 0.51589900 1 H H11 1 0.29920600 0.52921300 0.68394000 1 O O12 1 0.32994600 0.56709100 0.59113600 1 O O13 1 0.18635600 0.95764500 0.91317600 1 O O14 1 0.83427800 0.67454100 0.84156200 1 O O15 1 0.73961400 0.94122300 0.73653700 1 O O16 1 0.89128900 0.30689100 0.73995400 1 O O17 1 0.19728700 0.97123400 0.54837800 1 O O18 1 0.24292200 0.04237000 0.26847000 1 O O19 1 0.70912100 0.02686200 0.07016900 1 O O20 1 0.33449600 0.33594700 0.15772500 1 O O21 1 0.98690900 0.53683800 0.06469000 1 O O22 1 0.39486100 0.70614000 0.26988500 1 O O23 1 0.67819600 0.01918200 0.43845300 1 O O24 1 0.48582500 0.49089200 0.94500300 1 O O25 1 0.83062400 0.41362800 0.40889100 1 " 557503,mp-557503,False,0.0,-1.2029428945190561,1999,"# generated using pymatgen data_Cs2Ni(NO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51037900 _cell_length_b 7.89192650 _cell_length_c 13.51616271 _cell_angle_alpha 87.66305950 _cell_angle_beta 102.28706523 _cell_angle_gamma 108.04470533 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ni(NO3)4 _chemical_formula_sum 'Cs4 Ni2 N8 O24' _cell_volume 644.93487912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.35252500 0.22501200 0.59561600 1 Cs Cs1 1 0.64747500 0.77498800 0.40438400 1 Cs Cs2 1 0.84733000 0.70437000 0.07950400 1 Cs Cs3 1 0.15267000 0.29563000 0.92049600 1 Ni Ni4 1 0.06009900 0.76716100 0.73666800 1 Ni Ni5 1 0.93990100 0.23283900 0.26333200 1 N N6 1 0.74648600 0.53973700 0.79669300 1 N N7 1 0.81794000 0.04024300 0.68904100 1 N N8 1 0.18206000 0.95975700 0.31095900 1 N N9 1 0.51050500 0.12455800 0.12157100 1 N N10 1 0.25351400 0.46026300 0.20330700 1 N N11 1 0.48949500 0.87544200 0.87842900 1 N N12 1 0.19050200 0.65637400 0.59643000 1 N N13 1 0.80949800 0.34362600 0.40357000 1 O O14 1 0.01827700 0.00389000 0.25333100 1 O O15 1 0.88193700 0.20666500 0.41150500 1 O O16 1 0.63563600 0.06845200 0.19548200 1 O O17 1 0.98172300 0.99611000 0.74666900 1 O O18 1 0.57431700 0.28309100 0.09458000 1 O O19 1 0.19299400 0.80787000 0.29543300 1 O O20 1 0.32940900 0.01671900 0.07989900 1 O O21 1 0.59983200 0.42382900 0.82743200 1 O O22 1 0.73438100 0.57934500 0.70311200 1 O O23 1 0.80700600 0.19213000 0.70456700 1 O O24 1 0.31614200 0.06606500 0.37800100 1 O O25 1 0.26561900 0.42065500 0.29688800 1 O O26 1 0.68385800 0.93393500 0.62199900 1 O O27 1 0.67059100 0.98328100 0.92010100 1 O O28 1 0.42568300 0.71690900 0.90542000 1 O O29 1 0.19080100 0.57847100 0.68145500 1 O O30 1 0.36436400 0.93154800 0.80451800 1 O O31 1 0.92798200 0.62948300 0.85761400 1 O O32 1 0.40016800 0.57617100 0.17256800 1 O O33 1 0.74744100 0.39494300 0.47365900 1 O O34 1 0.07201800 0.37051700 0.14238600 1 O O35 1 0.25255900 0.60505700 0.52634100 1 O O36 1 0.80919900 0.42152900 0.31854500 1 O O37 1 0.11806300 0.79333500 0.58849500 1 " 734875,mp-734875,False,0.009870178529411078,-1.5749361264705888,1999,"# generated using pymatgen data_H2Pb4C(Cl3O2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31296900 _cell_length_b 4.26059700 _cell_length_c 16.90555860 _cell_angle_alpha 87.96665870 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2Pb4C(Cl3O2)2 _chemical_formula_sum 'H4 Pb8 C2 Cl12 O8' _cell_volume 670.37004511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.16691100 0.24939300 0.90195600 1 H H1 1 0.66691100 0.75060700 0.09804400 1 H H2 1 0.83308900 0.75060700 0.09804400 1 H H3 1 0.33308900 0.24939300 0.90195600 1 Pb Pb4 1 0.25000000 0.73905000 0.04184700 1 Pb Pb5 1 0.75000000 0.26095000 0.95815300 1 Pb Pb6 1 0.25000000 0.74655000 0.51189100 1 Pb Pb7 1 0.75000000 0.25345000 0.48810900 1 Pb Pb8 1 0.01043200 0.18877000 0.26799300 1 Pb Pb9 1 0.51043200 0.81123000 0.73200700 1 Pb Pb10 1 0.98956800 0.81123000 0.73200700 1 Pb Pb11 1 0.48956800 0.18877000 0.26799300 1 C C12 1 0.75000000 0.58694700 0.24511200 1 C C13 1 0.25000000 0.41305300 0.75488800 1 Cl Cl14 1 0.25000000 0.71124100 0.21882900 1 Cl Cl15 1 0.75000000 0.28875900 0.78117100 1 Cl Cl16 1 0.03144600 0.23111300 0.08801700 1 Cl Cl17 1 0.53144600 0.76888700 0.91198300 1 Cl Cl18 1 0.96855400 0.76888700 0.91198300 1 Cl Cl19 1 0.46855400 0.23111300 0.08801700 1 Cl Cl20 1 0.25000000 0.25598300 0.39534700 1 Cl Cl21 1 0.75000000 0.74401700 0.60465300 1 Cl Cl22 1 0.05033400 0.23721500 0.58538100 1 Cl Cl23 1 0.55033400 0.76278500 0.41461900 1 Cl Cl24 1 0.94966600 0.76278500 0.41461900 1 Cl Cl25 1 0.44966600 0.23721500 0.58538100 1 O O26 1 0.75000000 0.32509500 0.28765900 1 O O27 1 0.25000000 0.67490500 0.71234100 1 O O28 1 0.25000000 0.24896500 0.93805500 1 O O29 1 0.75000000 0.75103500 0.06194500 1 O O30 1 0.87217800 0.70559600 0.22250100 1 O O31 1 0.37217800 0.29440400 0.77749900 1 O O32 1 0.12782200 0.29440400 0.77749900 1 O O33 1 0.62782200 0.70559600 0.22250100 1 " 735556,mp-735556,False,0.0095004760869557,-1.5709753577436296,1999,"# generated using pymatgen data_Na2CoH8(CO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63782306 _cell_length_b 5.63782306 _cell_length_c 14.41607742 _cell_angle_alpha 84.30782170 _cell_angle_beta 84.30782170 _cell_angle_gamma 79.77450093 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CoH8(CO5)2 _chemical_formula_sum 'Na4 Co2 H16 C4 O20' _cell_volume 447.15458237 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.40351100 0.75577000 0.56357800 1 Na Na1 1 0.24423000 0.59648900 0.93642200 1 Na Na2 1 0.59648900 0.24423000 0.43642200 1 Na Na3 1 0.75577000 0.40351100 0.06357800 1 Co Co4 1 0.04180500 0.95819500 0.75000000 1 Co Co5 1 0.95819500 0.04180500 0.25000000 1 H H6 1 0.53398000 0.21431400 0.62804100 1 H H7 1 0.78568600 0.46602000 0.87195900 1 H H8 1 0.46602000 0.78568600 0.37195900 1 H H9 1 0.21431400 0.53398000 0.12804100 1 H H10 1 0.74234800 0.36228000 0.62431300 1 H H11 1 0.63772000 0.25765200 0.87568700 1 H H12 1 0.25765200 0.63772000 0.37568700 1 H H13 1 0.36228000 0.74234800 0.12431300 1 H H14 1 0.85106500 0.76389700 0.44075400 1 H H15 1 0.23610300 0.14893500 0.05924600 1 H H16 1 0.14893500 0.23610300 0.55924600 1 H H17 1 0.76389700 0.85106500 0.94075400 1 H H18 1 0.88877300 0.80091300 0.54595000 1 H H19 1 0.19908700 0.11122700 0.95405000 1 H H20 1 0.11122700 0.19908700 0.45405000 1 H H21 1 0.80091300 0.88877300 0.04595000 1 C C22 1 0.48411400 0.96434400 0.78598600 1 C C23 1 0.03565600 0.51588600 0.71401400 1 C C24 1 0.51588600 0.03565600 0.21401400 1 C C25 1 0.96434400 0.48411400 0.28598600 1 O O26 1 0.29129900 0.95869800 0.84537400 1 O O27 1 0.04130200 0.70870100 0.65462600 1 O O28 1 0.70870100 0.04130100 0.15462600 1 O O29 1 0.95869800 0.29129900 0.34537400 1 O O30 1 0.05145400 0.54235000 0.80066200 1 O O31 1 0.45765000 0.94854600 0.69933800 1 O O32 1 0.94854600 0.45765000 0.19933800 1 O O33 1 0.54235000 0.05145400 0.30066200 1 O O34 1 0.68647100 0.98919400 0.81673600 1 O O35 1 0.01080600 0.31352900 0.68326400 1 O O36 1 0.31352900 0.01080600 0.18326400 1 O O37 1 0.98919400 0.68647100 0.31673600 1 O O38 1 0.59378900 0.35594400 0.59400200 1 O O39 1 0.64405600 0.40621100 0.90599800 1 O O40 1 0.40621100 0.64405600 0.40599800 1 O O41 1 0.35594400 0.59378900 0.09400200 1 O O42 1 0.22151100 0.15052800 0.50409600 1 O O43 1 0.84947200 0.77848900 0.99590400 1 O O44 1 0.77848900 0.84947200 0.49590400 1 O O45 1 0.15052800 0.22151100 0.00409600 1 " 758131,mp-758131,False,0.030633163270833208,-1.453291347395833,1999,"# generated using pymatgen data_VPH7N2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95945300 _cell_length_b 6.90767300 _cell_length_c 8.56210224 _cell_angle_alpha 89.04946141 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPH7N2O5 _chemical_formula_sum 'V2 P2 H14 N4 O10' _cell_volume 293.28252788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.33836300 0.63886300 0.66106200 1 V V1 1 0.83836300 0.36113700 0.33893800 1 P P2 1 0.29266400 0.63405900 0.27646100 1 P P3 1 0.79266400 0.36594100 0.72353900 1 H H4 1 0.76158200 0.94225300 0.93467800 1 H H5 1 0.56534300 0.91536000 0.48132400 1 H H6 1 0.72308700 0.90912900 0.65094300 1 H H7 1 0.95698400 0.82150900 0.06848800 1 H H8 1 0.62076000 0.83005800 0.09357100 1 H H9 1 0.80272100 0.75243900 0.51126100 1 H H10 1 0.74684800 0.69798400 0.94619900 1 H H11 1 0.24684800 0.30201600 0.05380100 1 H H12 1 0.30272100 0.24756100 0.48873900 1 H H13 1 0.12076000 0.16994200 0.90642900 1 H H14 1 0.45698400 0.17849100 0.93151200 1 H H15 1 0.22308700 0.09087100 0.34905700 1 H H16 1 0.06534300 0.08464000 0.51867600 1 H H17 1 0.26158200 0.05774700 0.06532200 1 N N18 1 0.64706500 0.82437400 0.56398700 1 N N19 1 0.77200700 0.82384900 0.01028300 1 N N20 1 0.27200700 0.17615100 0.98971700 1 N N21 1 0.14706500 0.17562600 0.43601300 1 O O22 1 0.25653500 0.83229200 0.19731000 1 O O23 1 0.20053800 0.81857500 0.75376200 1 O O24 1 0.17143000 0.62724300 0.44797800 1 O O25 1 0.59565500 0.58262800 0.27807900 1 O O26 1 0.62262400 0.52594700 0.80596000 1 O O27 1 0.12262400 0.47405300 0.19404000 1 O O28 1 0.09565500 0.41737200 0.72192100 1 O O29 1 0.67143000 0.37275700 0.55202200 1 O O30 1 0.70053800 0.18142500 0.24623800 1 O O31 1 0.75653500 0.16770800 0.80269000 1 " 757836,mp-757836,False,0.0,-1.722312310605469,1999,"# generated using pymatgen data_BeH2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71814700 _cell_length_b 7.62828000 _cell_length_c 7.95244800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeH2SeO4 _chemical_formula_sum 'Be4 H8 Se4 O16' _cell_volume 346.88281070 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.11106200 0.26788100 0.26627000 1 Be Be1 1 0.38893800 0.73211900 0.76627000 1 Be Be2 1 0.61106200 0.23211900 0.73373000 1 Be Be3 1 0.88893800 0.76788100 0.23373000 1 H H4 1 0.14577600 0.90465000 0.94381700 1 H H5 1 0.21759800 0.96919400 0.31586000 1 H H6 1 0.28240200 0.03080600 0.81586000 1 H H7 1 0.35422400 0.09535000 0.44381700 1 H H8 1 0.64577600 0.59535000 0.05618300 1 H H9 1 0.71759800 0.53080600 0.68414000 1 H H10 1 0.78240200 0.46919400 0.18414000 1 H H11 1 0.85422400 0.40465000 0.55618300 1 Se Se12 1 0.21276600 0.41253900 0.92255200 1 Se Se13 1 0.28723400 0.58746100 0.42255200 1 Se Se14 1 0.71276600 0.08746100 0.07744800 1 Se Se15 1 0.78723400 0.91253900 0.57744800 1 O O16 1 0.08283800 0.41850200 0.41284300 1 O O17 1 0.15921200 0.74248900 0.29232500 1 O O18 1 0.21086000 0.66805600 0.61766300 1 O O19 1 0.22355800 0.09120400 0.35972100 1 O O20 1 0.27644200 0.90879600 0.85972100 1 O O21 1 0.28914100 0.33194400 0.11766300 1 O O22 1 0.34078800 0.25751100 0.79232500 1 O O23 1 0.41716200 0.58149800 0.91284300 1 O O24 1 0.58283800 0.08149800 0.58715700 1 O O25 1 0.65921200 0.75751100 0.70767500 1 O O26 1 0.71085900 0.83194400 0.38233700 1 O O27 1 0.72355800 0.40879600 0.64027900 1 O O28 1 0.77644200 0.59120400 0.14027900 1 O O29 1 0.78914100 0.16805600 0.88233700 1 O O30 1 0.84078800 0.24248900 0.20767500 1 O O31 1 0.91716200 0.91850200 0.08715700 1 " 22084,mp-22084,False,0.0,-0.3153530898143242,1999,"# generated using pymatgen data_Zr(MnGe)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12989132 _cell_length_b 5.12989132 _cell_length_c 8.13135700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999117 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(MnGe)6 _chemical_formula_sum 'Zr1 Mn6 Ge6' _cell_volume 185.31476668 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Mn Mn1 1 0.50000000 0.00000000 0.25036000 1 Mn Mn2 1 0.50000000 0.50000000 0.25036000 1 Mn Mn3 1 0.00000000 0.50000000 0.25036000 1 Mn Mn4 1 0.50000000 0.00000000 0.74964000 1 Mn Mn5 1 0.50000000 0.50000000 0.74964000 1 Mn Mn6 1 0.00000000 0.50000000 0.74964000 1 Ge Ge7 1 0.00000000 0.00000000 0.16094200 1 Ge Ge8 1 0.00000000 0.00000000 0.83905800 1 Ge Ge9 1 0.33333300 0.66666700 0.50000000 1 Ge Ge10 1 0.66666700 0.33333300 0.50000000 1 Ge Ge11 1 0.33333300 0.66666700 0.00000000 1 Ge Ge12 1 0.66666700 0.33333300 0.00000000 1 " 3594,mp-3594,False,0.0,-3.5143202207499997,1999,"# generated using pymatgen data_Gd3GaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26250884 _cell_length_b 7.26250884 _cell_length_c 5.51864200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.86194995 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3GaO6 _chemical_formula_sum 'Gd6 Ga2 O12' _cell_volume 283.77214050 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.39707800 0.60292200 0.92254900 1 Gd Gd1 1 0.60292200 0.39707800 0.42254900 1 Gd Gd2 1 0.29918900 0.08772000 0.96783500 1 Gd Gd3 1 0.70081100 0.91228000 0.46783500 1 Gd Gd4 1 0.91228000 0.70081100 0.96783500 1 Gd Gd5 1 0.08772000 0.29918900 0.46783500 1 Ga Ga6 1 0.19251900 0.80748100 0.50026200 1 Ga Ga7 1 0.80748100 0.19251900 0.00026200 1 O O8 1 0.21499000 0.78501000 0.16660800 1 O O9 1 0.78501000 0.21499000 0.66660800 1 O O10 1 0.04021600 0.95978400 0.63788900 1 O O11 1 0.95978400 0.04021600 0.13788900 1 O O12 1 0.35531900 0.32495500 0.69681300 1 O O13 1 0.64468100 0.67504500 0.19681300 1 O O14 1 0.67504500 0.64468100 0.69681300 1 O O15 1 0.32495500 0.35531900 0.19681300 1 O O16 1 0.89361000 0.41960000 0.17459200 1 O O17 1 0.10639000 0.58040000 0.67459200 1 O O18 1 0.58040000 0.10639000 0.17459200 1 O O19 1 0.41960000 0.89361000 0.67459200 1 " 757220,mp-757220,False,0.0,-1.1020188940000002,1999,"# generated using pymatgen data_LuH6(ClO5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57200500 _cell_length_b 8.50178949 _cell_length_c 10.65389275 _cell_angle_alpha 79.66596565 _cell_angle_beta 78.40469728 _cell_angle_gamma 63.82220640 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuH6(ClO5)3 _chemical_formula_sum 'Lu2 H12 Cl6 O30' _cell_volume 599.72257776 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.78344000 0.01655400 0.25290400 1 Lu Lu1 1 0.21656000 0.98344600 0.74709600 1 H H2 1 0.05366100 0.29167100 0.55040600 1 H H3 1 0.14472000 0.17358100 0.97482900 1 H H4 1 0.19566200 0.28267200 0.84769200 1 H H5 1 0.36652800 0.29102800 0.29595000 1 H H6 1 0.42733800 0.26373100 0.14824700 1 H H7 1 0.10803000 0.78172100 0.39478200 1 H H8 1 0.89197000 0.21827900 0.60521800 1 H H9 1 0.57266200 0.73626900 0.85175300 1 H H10 1 0.63347200 0.70897200 0.70405000 1 H H11 1 0.80433800 0.71732800 0.15230800 1 H H12 1 0.85528000 0.82641900 0.02517100 1 H H13 1 0.94633900 0.70832900 0.44959400 1 Cl Cl14 1 0.03563000 0.65729900 0.75610800 1 Cl Cl15 1 0.26935300 0.77365300 0.07060000 1 Cl Cl16 1 0.51326100 0.21198200 0.55554500 1 Cl Cl17 1 0.48673900 0.78801800 0.44445500 1 Cl Cl18 1 0.73064700 0.22634700 0.92940000 1 Cl Cl19 1 0.96437000 0.34270100 0.24389200 1 O O20 1 0.11327100 0.28710000 0.13234400 1 O O21 1 0.02107600 0.21033000 0.61776100 1 O O22 1 0.04859200 0.37493500 0.34226600 1 O O23 1 0.19022000 0.16892300 0.88204800 1 O O24 1 0.27321200 0.60461400 0.12250900 1 O O25 1 0.13699100 0.90880600 0.15788100 1 O O26 1 0.35015300 0.33629100 0.48840200 1 O O27 1 0.47923800 0.23432000 0.23074200 1 O O28 1 0.21075000 0.50331200 0.79025400 1 O O29 1 0.09752800 0.80280300 0.69895600 1 O O30 1 0.43723600 0.12343800 0.67082600 1 O O31 1 0.65458200 0.07410200 0.47274000 1 O O32 1 0.38295700 0.70304700 0.40395100 1 O O33 1 0.18444000 0.82617800 0.94629300 1 O O34 1 0.46247100 0.77496100 0.04682300 1 O O35 1 0.53752900 0.22503900 0.95317700 1 O O36 1 0.81556000 0.17382200 0.05370700 1 O O37 1 0.61704300 0.29695300 0.59604900 1 O O38 1 0.34541800 0.92589800 0.52726000 1 O O39 1 0.56276400 0.87656200 0.32917400 1 O O40 1 0.90247200 0.19719700 0.30104400 1 O O41 1 0.78925000 0.49668800 0.20974600 1 O O42 1 0.52076200 0.76568000 0.76925800 1 O O43 1 0.64984700 0.66370900 0.51159800 1 O O44 1 0.86300900 0.09119400 0.84211900 1 O O45 1 0.72678800 0.39538600 0.87749100 1 O O46 1 0.80978000 0.83107700 0.11795200 1 O O47 1 0.95140800 0.62506500 0.65773400 1 O O48 1 0.97892400 0.78967000 0.38223900 1 O O49 1 0.88672900 0.71290000 0.86765600 1 " 757207,mp-757207,False,0.011548833655276702,-1.9308459375473488,1999,"# generated using pymatgen data_YH5S3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86874800 _cell_length_b 8.11926018 _cell_length_c 9.74256352 _cell_angle_alpha 79.84785102 _cell_angle_beta 77.58479882 _cell_angle_gamma 77.57969599 _symmetry_Int_Tables_number 1 _chemical_formula_structural YH5S3O13 _chemical_formula_sum 'Y2 H10 S6 O26' _cell_volume 513.37206564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.13405300 0.67656300 0.69344500 1 Y Y1 1 0.86594700 0.32343700 0.30655500 1 H H2 1 0.07155800 0.77580200 0.18113000 1 H H3 1 0.42241500 0.13450200 0.61775600 1 H H4 1 0.59294800 0.21069600 0.13619000 1 H H5 1 0.19933000 0.92047400 0.86440900 1 H H6 1 0.50839900 0.86288200 0.10431900 1 H H7 1 0.49160100 0.13711800 0.89568100 1 H H8 1 0.80067000 0.07952600 0.13559100 1 H H9 1 0.40705200 0.78930400 0.86381000 1 H H10 1 0.57758500 0.86549800 0.38224400 1 H H11 1 0.92844200 0.22419800 0.81887000 1 S S12 1 0.19946100 0.88942100 0.31879300 1 S S13 1 0.30646900 0.33505800 0.45936800 1 S S14 1 0.20515700 0.29165100 0.95488100 1 S S15 1 0.79484300 0.70834900 0.04511900 1 S S16 1 0.69353100 0.66494200 0.54063200 1 S S17 1 0.80053900 0.11057900 0.68120700 1 O O18 1 0.05397300 0.03823200 0.27356600 1 O O19 1 0.10447500 0.35175200 0.08858300 1 O O20 1 0.18498900 0.32302600 0.35688300 1 O O21 1 0.10557000 0.17096100 0.91035400 1 O O22 1 0.17612500 0.73946800 0.24577100 1 O O23 1 0.20249200 0.45871200 0.55582300 1 O O24 1 0.16241800 0.83500700 0.47133200 1 O O25 1 0.32613500 0.15287900 0.54917100 1 O O26 1 0.25290400 0.42931400 0.84107700 1 O O27 1 0.50918400 0.36513100 0.39000300 1 O O28 1 0.41329400 0.91148200 0.26782800 1 O O29 1 0.27513500 0.81224100 0.83441300 1 O O30 1 0.41691500 0.18521100 0.98602800 1 O O31 1 0.58308500 0.81478900 0.01397200 1 O O32 1 0.72486500 0.18775900 0.16558700 1 O O33 1 0.58670600 0.08851800 0.73217200 1 O O34 1 0.49081600 0.63486900 0.60999700 1 O O35 1 0.74709600 0.57068600 0.15892300 1 O O36 1 0.67386500 0.84712100 0.45082900 1 O O37 1 0.83758200 0.16499300 0.52866800 1 O O38 1 0.79750800 0.54128800 0.44417700 1 O O39 1 0.82387500 0.26053200 0.75422900 1 O O40 1 0.89443000 0.82903900 0.08964600 1 O O41 1 0.81501100 0.67697400 0.64311700 1 O O42 1 0.89552500 0.64824800 0.91141700 1 O O43 1 0.94602700 0.96176800 0.72643400 1 " 17063,mp-17063,False,0.0,-1.517797301666666,1999,"# generated using pymatgen data_BaLaCuTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55027900 _cell_length_b 11.98632400 _cell_length_c 15.00676300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaCuTe3 _chemical_formula_sum 'Ba4 La4 Cu4 Te12' _cell_volume 818.48563735 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.27515000 0.99835400 1 Ba Ba1 1 0.75000000 0.72485000 0.00164600 1 Ba Ba2 1 0.25000000 0.77515000 0.50164600 1 Ba Ba3 1 0.75000000 0.22485000 0.49835400 1 La La4 1 0.25000000 0.01727400 0.24199100 1 La La5 1 0.75000000 0.98272600 0.75800900 1 La La6 1 0.25000000 0.51727400 0.25800900 1 La La7 1 0.75000000 0.48272600 0.74199100 1 Cu Cu8 1 0.75000000 0.26152300 0.21926500 1 Cu Cu9 1 0.25000000 0.23847700 0.71926500 1 Cu Cu10 1 0.75000000 0.76152300 0.28073500 1 Cu Cu11 1 0.25000000 0.73847700 0.78073500 1 Te Te12 1 0.25000000 0.26297300 0.32121900 1 Te Te13 1 0.75000000 0.73702700 0.67878100 1 Te Te14 1 0.25000000 0.76297300 0.17878100 1 Te Te15 1 0.75000000 0.23702700 0.82121900 1 Te Te16 1 0.25000000 0.40753500 0.60488100 1 Te Te17 1 0.75000000 0.09246500 0.10488100 1 Te Te18 1 0.25000000 0.90753500 0.89511900 1 Te Te19 1 0.75000000 0.59246500 0.39511900 1 Te Te20 1 0.75000000 0.44533300 0.11658800 1 Te Te21 1 0.25000000 0.55466700 0.88341200 1 Te Te22 1 0.75000000 0.94533300 0.38341200 1 Te Te23 1 0.25000000 0.05466700 0.61658800 1 " 17030,mp-17030,False,0.015384313571432884,-0.8667926956361599,1999,"# generated using pymatgen data_RbMo6Se7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.02450197 _cell_length_b 10.02450197 _cell_length_c 10.02450182 _cell_angle_alpha 58.24037647 _cell_angle_beta 58.24037647 _cell_angle_gamma 58.24037692 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMo6Se7 _chemical_formula_sum 'Rb2 Mo12 Se14' _cell_volume 683.60296504 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.13143600 0.13143600 0.13143600 1 Rb Rb1 1 0.86856400 0.86856400 0.86856400 1 Mo Mo2 1 0.62184000 0.30468200 0.43950200 1 Mo Mo3 1 0.30468200 0.43950200 0.62184000 1 Mo Mo4 1 0.43950200 0.62184000 0.30468200 1 Mo Mo5 1 0.37816000 0.69531800 0.56049800 1 Mo Mo6 1 0.69531800 0.56049800 0.37816000 1 Mo Mo7 1 0.56049800 0.37816000 0.69531800 1 Mo Mo8 1 0.38366100 0.19405800 0.50755300 1 Mo Mo9 1 0.19405800 0.50755300 0.38366100 1 Mo Mo10 1 0.50755300 0.38366100 0.19405800 1 Mo Mo11 1 0.61633900 0.80594200 0.49244700 1 Mo Mo12 1 0.80594200 0.49244700 0.61633900 1 Mo Mo13 1 0.49244700 0.61633900 0.80594200 1 Se Se14 1 0.66878900 0.30245900 0.91978700 1 Se Se15 1 0.08021300 0.33121100 0.69754100 1 Se Se16 1 0.28042800 0.28042800 0.28042800 1 Se Se17 1 0.71957200 0.71957200 0.71957200 1 Se Se18 1 0.87087400 0.25506500 0.51602500 1 Se Se19 1 0.25506500 0.51602500 0.87087400 1 Se Se20 1 0.51602500 0.87087400 0.25506500 1 Se Se21 1 0.12912600 0.74493500 0.48397500 1 Se Se22 1 0.74493500 0.48397500 0.12912600 1 Se Se23 1 0.48397500 0.12912600 0.74493500 1 Se Se24 1 0.33121100 0.69754100 0.08021300 1 Se Se25 1 0.69754100 0.08021300 0.33121100 1 Se Se26 1 0.91978700 0.66878900 0.30245900 1 Se Se27 1 0.30245900 0.91978700 0.66878900 1 " 1203780,mp-1203780,False,0.7965260525510205,-0.9114936548809532,1999,"# generated using pymatgen data_Zr6B(Cl3O4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.11144841 _cell_length_b 12.11144841 _cell_length_c 12.11144841 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr6B(Cl3O4)6 _chemical_formula_sum 'Zr6 B1 Cl18 O24' _cell_volume 1367.62288706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.18020400 0.00000000 0.18020400 1 Zr Zr1 1 0.00000000 0.18020400 0.18020400 1 Zr Zr2 1 0.81979600 0.81979600 0.00000000 1 Zr Zr3 1 0.81979600 0.00000000 0.81979600 1 Zr Zr4 1 0.18020400 0.18020400 0.00000000 1 Zr Zr5 1 0.00000000 0.81979600 0.81979600 1 B B6 1 0.00000000 0.00000000 0.00000000 1 Cl Cl7 1 0.00000000 0.81824200 0.18175800 1 Cl Cl8 1 0.18175800 0.18175800 0.36351600 1 Cl Cl9 1 0.81824200 0.00000000 0.18175800 1 Cl Cl10 1 0.00000000 0.18175800 0.81824200 1 Cl Cl11 1 0.81824200 0.18175800 0.00000000 1 Cl Cl12 1 0.18175800 0.36351600 0.18175800 1 Cl Cl13 1 0.36351600 0.18175800 0.18175800 1 Cl Cl14 1 0.18175800 0.81824200 0.00000000 1 Cl Cl15 1 0.18175800 0.00000000 0.81824200 1 Cl Cl16 1 0.63648400 0.81824200 0.81824200 1 Cl Cl17 1 0.81824200 0.81824200 0.63648400 1 Cl Cl18 1 0.81824200 0.63648400 0.81824200 1 Cl Cl19 1 0.35127100 0.00000000 0.35127100 1 Cl Cl20 1 0.00000000 0.35127100 0.35127100 1 Cl Cl21 1 0.64872900 0.64872900 0.00000000 1 Cl Cl22 1 0.64872900 0.00000000 0.64872900 1 Cl Cl23 1 0.35127100 0.35127100 0.00000000 1 Cl Cl24 1 0.00000000 0.64872900 0.64872900 1 O O25 1 0.30334800 0.00000000 0.60847000 1 O O26 1 0.00000000 0.30334800 0.60847000 1 O O27 1 0.69665200 0.69665200 0.30512200 1 O O28 1 0.69665200 0.30512200 0.69665200 1 O O29 1 0.00000000 0.60847000 0.30334800 1 O O30 1 0.30334800 0.60847000 0.00000000 1 O O31 1 0.60847000 0.00000000 0.30334800 1 O O32 1 0.30512200 0.69665200 0.69665200 1 O O33 1 0.60847000 0.30334800 0.00000000 1 O O34 1 0.39153000 0.69487800 0.39153000 1 O O35 1 0.69487800 0.39153000 0.39153000 1 O O36 1 0.39153000 0.39153000 0.69487800 1 O O37 1 0.69665200 0.00000000 0.39153000 1 O O38 1 0.00000000 0.69665200 0.39153000 1 O O39 1 0.30334800 0.30334800 0.69487800 1 O O40 1 0.30334800 0.69487800 0.30334800 1 O O41 1 0.00000000 0.39153000 0.69665200 1 O O42 1 0.69665200 0.39153000 0.00000000 1 O O43 1 0.39153000 0.00000000 0.69665200 1 O O44 1 0.69487800 0.30334800 0.30334800 1 O O45 1 0.39153000 0.69665200 0.00000000 1 O O46 1 0.60847000 0.30512200 0.60847000 1 O O47 1 0.30512200 0.60847000 0.60847000 1 O O48 1 0.60847000 0.60847000 0.30512200 1 " 17912,mp-17912,False,0.0,-1.1553765406473215,1999,"# generated using pymatgen data_Rb3SbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.39194400 _cell_length_b 10.39194400 _cell_length_c 10.39194400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3SbSe3 _chemical_formula_sum 'Rb12 Sb4 Se12' _cell_volume 1122.25201345 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.31605700 0.31605700 0.31605700 1 Rb Rb1 1 0.18394300 0.68394300 0.81605700 1 Rb Rb2 1 0.81605700 0.18394300 0.68394300 1 Rb Rb3 1 0.68394300 0.81605700 0.18394300 1 Rb Rb4 1 0.57739000 0.57739000 0.57739000 1 Rb Rb5 1 0.92261000 0.42261000 0.07739000 1 Rb Rb6 1 0.07739000 0.92261000 0.42261000 1 Rb Rb7 1 0.42261000 0.07739000 0.92261000 1 Rb Rb8 1 0.81096000 0.81096000 0.81096000 1 Rb Rb9 1 0.68904000 0.18904000 0.31096000 1 Rb Rb10 1 0.31096000 0.68904000 0.18904000 1 Rb Rb11 1 0.18904000 0.31096000 0.68904000 1 Sb Sb12 1 0.02540300 0.02540300 0.02540300 1 Sb Sb13 1 0.47459700 0.97459700 0.52540300 1 Sb Sb14 1 0.52540300 0.47459700 0.97459700 1 Sb Sb15 1 0.97459700 0.52540300 0.47459700 1 Se Se16 1 0.21307500 0.59853800 0.49576600 1 Se Se17 1 0.49576600 0.21307500 0.59853800 1 Se Se18 1 0.59853800 0.49576600 0.21307500 1 Se Se19 1 0.90146200 0.50423400 0.71307500 1 Se Se20 1 0.99576600 0.28692500 0.40146200 1 Se Se21 1 0.40146200 0.99576600 0.28692500 1 Se Se22 1 0.00423400 0.78692500 0.09853800 1 Se Se23 1 0.50423400 0.71307500 0.90146200 1 Se Se24 1 0.09853800 0.00423400 0.78692500 1 Se Se25 1 0.71307500 0.90146200 0.50423400 1 Se Se26 1 0.78692500 0.09853800 0.00423400 1 Se Se27 1 0.28692500 0.40146200 0.99576600 1 " 555133,mp-555133,False,0.11515108499999815,-1.8353214312500004,1999,"# generated using pymatgen data_AsC2N(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41794900 _cell_length_b 8.82367700 _cell_length_c 15.39582239 _cell_angle_alpha 79.61042271 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsC2N(OF3)2 _chemical_formula_sum 'As4 C8 N4 O8 F24' _cell_volume 723.94874992 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.76073100 0.79300300 0.90151800 1 As As1 1 0.73926900 0.79300300 0.40151800 1 As As2 1 0.23926900 0.20699700 0.09848200 1 As As3 1 0.26073100 0.20699700 0.59848200 1 C C4 1 0.35113400 0.86278100 0.64153400 1 C C5 1 0.85113400 0.13721900 0.85846600 1 C C6 1 0.64886600 0.13721900 0.35846600 1 C C7 1 0.14886600 0.86278100 0.14153400 1 C C8 1 0.41245300 0.64955000 0.16665200 1 C C9 1 0.91245300 0.35045000 0.33334800 1 C C10 1 0.58754700 0.35045000 0.83334800 1 C C11 1 0.08754700 0.64955000 0.66665200 1 N N12 1 0.20814400 0.71315100 0.15917900 1 N N13 1 0.70814400 0.28684900 0.34082100 1 N N14 1 0.29185600 0.71315100 0.65917900 1 N N15 1 0.79185600 0.28684900 0.84082100 1 O O16 1 0.58936000 0.57412600 0.17679100 1 O O17 1 0.70171900 0.02903000 0.87569100 1 O O18 1 0.91064000 0.57412600 0.67679100 1 O O19 1 0.79828100 0.02903000 0.37569100 1 O O20 1 0.20171900 0.97097000 0.62430900 1 O O21 1 0.41064000 0.42587400 0.82320900 1 O O22 1 0.08936000 0.42587400 0.32320900 1 O O23 1 0.29828100 0.97097000 0.12430900 1 F F24 1 0.42825300 0.20186100 0.00665500 1 F F25 1 0.94461000 0.82067200 0.80567000 1 F F26 1 0.50254000 0.20933800 0.16416400 1 F F27 1 0.99746000 0.20933800 0.66416400 1 F F28 1 0.59088700 0.88738500 0.64412700 1 F F29 1 0.44461000 0.17932800 0.69433000 1 F F30 1 0.20403100 0.40601300 0.07764900 1 F F31 1 0.07174700 0.20186100 0.50665500 1 F F32 1 0.55539000 0.82067200 0.30567000 1 F F33 1 0.40911300 0.11261500 0.35587300 1 F F34 1 0.29596900 0.40601300 0.57764900 1 F F35 1 0.57174700 0.79813900 0.99334500 1 F F36 1 0.01877900 0.82668500 0.96414500 1 F F37 1 0.51877900 0.17331500 0.53585500 1 F F38 1 0.05539000 0.17932800 0.19433000 1 F F39 1 0.49746000 0.79066200 0.83583600 1 F F40 1 0.70403100 0.59398700 0.42235100 1 F F41 1 0.48122100 0.82668500 0.46414500 1 F F42 1 0.98122100 0.17331500 0.03585500 1 F F43 1 0.00254000 0.79066200 0.33583600 1 F F44 1 0.79596900 0.59398700 0.92235100 1 F F45 1 0.92825300 0.79813900 0.49334500 1 F F46 1 0.90911300 0.88738500 0.14412700 1 F F47 1 0.09088700 0.11261500 0.85587300 1 " 16993,mp-16993,False,0.025430450625005818,-3.811239889375001,1999,"# generated using pymatgen data_Er2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77365000 _cell_length_b 6.70942200 _cell_length_c 9.14488135 _cell_angle_alpha 76.43192996 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2SiO5 _chemical_formula_sum 'Er8 Si4 O20' _cell_volume 404.01106174 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.12090700 0.73101900 0.46879400 1 Er Er1 1 0.62090700 0.76898100 0.53120600 1 Er Er2 1 0.87909300 0.26898100 0.53120600 1 Er Er3 1 0.37909300 0.23101900 0.46879400 1 Er Er4 1 0.64043600 0.97071500 0.86156100 1 Er Er5 1 0.14043600 0.52928500 0.13843900 1 Er Er6 1 0.35956400 0.02928500 0.13843900 1 Er Er7 1 0.85956400 0.47071500 0.86156100 1 Si Si8 1 0.09356400 0.98786200 0.79841000 1 Si Si9 1 0.59356400 0.51213800 0.20159000 1 Si Si10 1 0.90643600 0.01213800 0.20159000 1 Si Si11 1 0.40643600 0.48786200 0.79841000 1 O O12 1 0.87927100 0.56799100 0.60989500 1 O O13 1 0.37927100 0.93200900 0.39010500 1 O O14 1 0.12072900 0.43200900 0.39010500 1 O O15 1 0.62072900 0.06799100 0.60989500 1 O O16 1 0.29097500 0.98883500 0.89793300 1 O O17 1 0.79097500 0.51116500 0.10206700 1 O O18 1 0.70902500 0.01116500 0.10206700 1 O O19 1 0.20902500 0.48883500 0.89793300 1 O O20 1 0.14153700 0.01917000 0.61484300 1 O O21 1 0.64153700 0.48083000 0.38515700 1 O O22 1 0.85846300 0.98083000 0.38515700 1 O O23 1 0.35846300 0.51917000 0.61484300 1 O O24 1 0.56550300 0.68169900 0.78944400 1 O O25 1 0.06550300 0.81830100 0.21055600 1 O O26 1 0.43449700 0.31830100 0.21055600 1 O O27 1 0.93449700 0.18169900 0.78944400 1 O O28 1 0.55926700 0.29791300 0.86196600 1 O O29 1 0.05926700 0.20208700 0.13803400 1 O O30 1 0.44073300 0.70208700 0.13803400 1 O O31 1 0.94073300 0.79791300 0.86196600 1 " 16991,mp-16991,False,0.0005046264583290494,-1.949361625,1999,"# generated using pymatgen data_RbMoAsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.60014331 _cell_length_b 10.05071143 _cell_length_c 8.68008911 _cell_angle_alpha 68.48242634 _cell_angle_beta 61.89491690 _cell_angle_gamma 49.62265676 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMoAsO6 _chemical_formula_sum 'Rb4 Mo4 As4 O24' _cell_volume 618.79699082 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.79794100 0.20205900 0.20205900 1 Rb Rb1 1 0.45205900 0.04794100 0.04794100 1 Rb Rb2 1 0.20205900 0.79794100 0.79794100 1 Rb Rb3 1 0.04794100 0.45205900 0.45205900 1 Mo Mo4 1 0.72122000 0.27878000 0.72122000 1 Mo Mo5 1 0.27878000 0.72122000 0.27878000 1 Mo Mo6 1 0.52878000 0.97122000 0.52878000 1 Mo Mo7 1 0.97122000 0.52878000 0.97122000 1 As As8 1 0.62942600 0.62942600 0.37057400 1 As As9 1 0.37057400 0.37057400 0.62942600 1 As As10 1 0.87942600 0.87942600 0.62057400 1 As As11 1 0.62057400 0.62057400 0.87942600 1 O O12 1 0.68222400 0.17317900 0.92807600 1 O O13 1 0.21652000 0.92807600 0.17317900 1 O O14 1 0.92807600 0.21652000 0.68222400 1 O O15 1 0.17317900 0.68222400 0.21652000 1 O O16 1 0.56777600 0.07682100 0.32192400 1 O O17 1 0.03348000 0.32192400 0.07682100 1 O O18 1 0.32192400 0.03348000 0.56777600 1 O O19 1 0.07682100 0.56777600 0.03348000 1 O O20 1 0.78614000 0.10768500 0.58539200 1 O O21 1 0.52078200 0.58539200 0.10768500 1 O O22 1 0.58539200 0.52078200 0.78614000 1 O O23 1 0.10768500 0.78614000 0.52078200 1 O O24 1 0.84301200 0.80899300 0.83950800 1 O O25 1 0.50848700 0.83950800 0.80899300 1 O O26 1 0.83950800 0.50848700 0.84301200 1 O O27 1 0.80899300 0.84301200 0.50848700 1 O O28 1 0.40698800 0.44100700 0.41049200 1 O O29 1 0.74151300 0.41049200 0.44100700 1 O O30 1 0.41049200 0.74151300 0.40698800 1 O O31 1 0.44100700 0.40698800 0.74151300 1 O O32 1 0.14231500 0.46386000 0.72921800 1 O O33 1 0.66460800 0.72921800 0.46386000 1 O O34 1 0.72921800 0.66460800 0.14231500 1 O O35 1 0.46386000 0.14231500 0.66460800 1 " 3328,mp-3328,False,0.0,-0.5228529985714283,1999,"# generated using pymatgen data_Ho2Al3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46722788 _cell_length_b 5.46722788 _cell_length_c 6.61284408 _cell_angle_alpha 79.85679108 _cell_angle_beta 79.85679108 _cell_angle_gamma 43.16371258 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Al3Si2 _chemical_formula_sum 'Ho2 Al3 Si2' _cell_volume 132.77041371 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.61992200 0.61992200 0.67694900 1 Ho Ho1 1 0.38007800 0.38007800 0.32305100 1 Al Al2 1 0.30531500 0.30531500 0.86647400 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 Al Al4 1 0.69468500 0.69468500 0.13352600 1 Si Si5 1 0.09323000 0.09323000 0.36001300 1 Si Si6 1 0.90677000 0.90677000 0.63998700 1 " 753669,mp-753669,False,0.0,-0.07156063596817083,1999,"# generated using pymatgen data_Hf(MnSn)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39867861 _cell_length_b 5.39867861 _cell_length_c 8.97344200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000748 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(MnSn)6 _chemical_formula_sum 'Hf1 Mn6 Sn6' _cell_volume 226.49812305 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.50000000 0.24693000 1 Mn Mn2 1 0.00000000 0.50000000 0.75307000 1 Mn Mn3 1 0.50000000 0.50000000 0.24693000 1 Mn Mn4 1 0.50000000 0.50000000 0.75307000 1 Mn Mn5 1 0.50000000 0.00000000 0.24693000 1 Mn Mn6 1 0.50000000 0.00000000 0.75307000 1 Sn Sn7 1 0.33333300 0.66666700 0.00000000 1 Sn Sn8 1 0.33333300 0.66666700 0.50000000 1 Sn Sn9 1 0.00000000 0.00000000 0.32681700 1 Sn Sn10 1 0.00000000 0.00000000 0.67318300 1 Sn Sn11 1 0.66666700 0.33333300 0.00000000 1 Sn Sn12 1 0.66666700 0.33333300 0.50000000 1 " 17926,mp-17926,False,0.0,-0.727576778000001,1999,"# generated using pymatgen data_Zr3Ni3Sb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91369511 _cell_length_b 7.91369511 _cell_length_c 7.91369511 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3Ni3Sb4 _chemical_formula_sum 'Zr6 Ni6 Sb8' _cell_volume 381.51889484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.62500000 0.37500000 0.25000000 1 Zr Zr1 1 0.37500000 0.25000000 0.62500000 1 Zr Zr2 1 0.12500000 0.75000000 0.87500000 1 Zr Zr3 1 0.75000000 0.87500000 0.12500000 1 Zr Zr4 1 0.25000000 0.62500000 0.37500000 1 Zr Zr5 1 0.87500000 0.12500000 0.75000000 1 Ni Ni6 1 0.87500000 0.25000000 0.12500000 1 Ni Ni7 1 0.37500000 0.62500000 0.75000000 1 Ni Ni8 1 0.62500000 0.75000000 0.37500000 1 Ni Ni9 1 0.75000000 0.37500000 0.62500000 1 Ni Ni10 1 0.25000000 0.12500000 0.87500000 1 Ni Ni11 1 0.12500000 0.87500000 0.25000000 1 Sb Sb12 1 0.50000000 0.00000000 0.83464300 1 Sb Sb13 1 0.16535700 0.16535700 0.16535700 1 Sb Sb14 1 0.83464300 0.50000000 0.00000000 1 Sb Sb15 1 0.00000000 0.83464300 0.50000000 1 Sb Sb16 1 0.33464300 0.50000000 0.00000000 1 Sb Sb17 1 0.00000000 0.33464300 0.50000000 1 Sb Sb18 1 0.50000000 0.00000000 0.33464300 1 Sb Sb19 1 0.66535700 0.66535700 0.66535700 1 " 555128,mp-555128,False,0.22704334288461592,-0.462461182115384,1999,"# generated using pymatgen data_H8C3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20924900 _cell_length_b 6.32754500 _cell_length_c 9.71682072 _cell_angle_alpha 69.45847325 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8C3O2 _chemical_formula_sum 'H32 C12 O8' _cell_volume 472.64239064 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.78174000 0.88917500 0.98711000 1 H H1 1 0.25948900 0.68662100 0.66317500 1 H H2 1 0.20590100 0.35558600 0.06444900 1 H H3 1 0.08559000 0.96840000 0.39148400 1 H H4 1 0.06699300 0.62648500 0.76226500 1 H H5 1 0.79409900 0.64441400 0.93555100 1 H H6 1 0.54185900 0.11895600 0.26066500 1 H H7 1 0.70590100 0.64441400 0.43555100 1 H H8 1 0.45814100 0.88104400 0.73933500 1 H H9 1 0.52719400 0.31811700 0.07695000 1 H H10 1 0.28174000 0.11082500 0.51289000 1 H H11 1 0.58559000 0.03160000 0.10851600 1 H H12 1 0.29409900 0.35558600 0.56444900 1 H H13 1 0.21826000 0.11082500 0.01289000 1 H H14 1 0.04422600 0.29230900 0.96088300 1 H H15 1 0.43300700 0.62648500 0.26226500 1 H H16 1 0.75948900 0.31337900 0.83682500 1 H H17 1 0.47280600 0.68188300 0.92305000 1 H H18 1 0.04185900 0.88104400 0.23933500 1 H H19 1 0.95814100 0.11895600 0.76066500 1 H H20 1 0.24051100 0.68662100 0.16317500 1 H H21 1 0.56699300 0.37351500 0.73773500 1 H H22 1 0.91441000 0.03160000 0.60851600 1 H H23 1 0.45577400 0.29230900 0.46088300 1 H H24 1 0.93300700 0.37351500 0.23773500 1 H H25 1 0.02719400 0.68188300 0.42305000 1 H H26 1 0.54422600 0.70769100 0.53911700 1 H H27 1 0.71826000 0.88917500 0.48711000 1 H H28 1 0.95577400 0.70769100 0.03911700 1 H H29 1 0.41441000 0.96840000 0.89148400 1 H H30 1 0.74051100 0.31337900 0.33682500 1 H H31 1 0.97280600 0.31811700 0.57695000 1 C C32 1 0.67730900 0.71328700 0.52224000 1 C C33 1 0.59550600 0.17181200 0.14966500 1 C C34 1 0.79913900 0.37232600 0.22749400 1 C C35 1 0.90449400 0.17181200 0.64966500 1 C C36 1 0.40449400 0.82818800 0.85033500 1 C C37 1 0.70086100 0.37232600 0.72749400 1 C C38 1 0.29913900 0.62767400 0.27250600 1 C C39 1 0.09550600 0.82818800 0.35033500 1 C C40 1 0.20086100 0.62767400 0.77250600 1 C C41 1 0.32269100 0.28671300 0.47776000 1 C C42 1 0.17730900 0.28671300 0.97776000 1 C C43 1 0.82269100 0.71328700 0.02223900 1 O O44 1 0.23908000 0.40619500 0.34325600 1 O O45 1 0.73908000 0.59380500 0.15674400 1 O O46 1 0.73436900 0.22165700 0.65247200 1 O O47 1 0.76092000 0.59380500 0.65674400 1 O O48 1 0.76563100 0.22165700 0.15247200 1 O O49 1 0.23436900 0.77834300 0.84752800 1 O O50 1 0.26092000 0.40619500 0.84325600 1 O O51 1 0.26563100 0.77834300 0.34752800 1 " 555114,mp-555114,False,0.006171179166665652,-2.0049322275000008,1999,"# generated using pymatgen data_VCdClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70145200 _cell_length_b 6.99960100 _cell_length_c 16.09609200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCdClO3 _chemical_formula_sum 'V4 Cd4 Cl4 O12' _cell_volume 417.02861149 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.31924800 0.00351100 1 V V1 1 0.25000000 0.81924800 0.49648900 1 V V2 1 0.75000000 0.18075200 0.50351100 1 V V3 1 0.25000000 0.68075200 0.99648900 1 Cd Cd4 1 0.25000000 0.07631300 0.16807800 1 Cd Cd5 1 0.75000000 0.57631300 0.33192200 1 Cd Cd6 1 0.25000000 0.42368700 0.66807800 1 Cd Cd7 1 0.75000000 0.92368700 0.83192200 1 Cl Cl8 1 0.75000000 0.94252000 0.26811900 1 Cl Cl9 1 0.75000000 0.55748000 0.76811900 1 Cl Cl10 1 0.25000000 0.44252000 0.23188100 1 Cl Cl11 1 0.25000000 0.05748000 0.73188100 1 O O12 1 0.25000000 0.68336800 0.40696700 1 O O13 1 0.75000000 0.31663200 0.59303300 1 O O14 1 0.75000000 0.32089600 0.42065700 1 O O15 1 0.25000000 0.39580400 0.00818800 1 O O16 1 0.75000000 0.60419600 0.99181200 1 O O17 1 0.75000000 0.89580400 0.49181200 1 O O18 1 0.75000000 0.18336800 0.09303300 1 O O19 1 0.25000000 0.81663200 0.90696700 1 O O20 1 0.25000000 0.10419600 0.50818800 1 O O21 1 0.25000000 0.82089600 0.07934300 1 O O22 1 0.75000000 0.17910400 0.92065700 1 O O23 1 0.25000000 0.67910400 0.57934300 1 " 3626,mp-3626,False,0.008195151500000719,-3.654050604333334,1999,"# generated using pymatgen data_SrZrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87599138 _cell_length_b 5.87599138 _cell_length_c 8.33699900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.56694042 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZrO3 _chemical_formula_sum 'Sr4 Zr4 O12' _cell_volume 287.83976286 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.98755400 0.01244600 0.75000000 1 Sr Sr1 1 0.01244600 0.98755400 0.25000000 1 Sr Sr2 1 0.49485900 0.50514100 0.75000000 1 Sr Sr3 1 0.50514100 0.49485900 0.25000000 1 Zr Zr4 1 0.50000000 0.00000000 0.00000000 1 Zr Zr5 1 0.50000000 0.00000000 0.50000000 1 Zr Zr6 1 0.00000000 0.50000000 0.00000000 1 Zr Zr7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.95809600 0.44727400 0.75000000 1 O O9 1 0.04190400 0.55272600 0.25000000 1 O O10 1 0.44727400 0.95809600 0.25000000 1 O O11 1 0.55272600 0.04190400 0.75000000 1 O O12 1 0.20927800 0.79072200 0.54477200 1 O O13 1 0.79072200 0.20927800 0.04477200 1 O O14 1 0.79072200 0.20927800 0.45522800 1 O O15 1 0.20927800 0.79072200 0.95522800 1 O O16 1 0.29406600 0.29406600 0.00000000 1 O O17 1 0.70593400 0.70593400 0.50000000 1 O O18 1 0.70593400 0.70593400 0.00000000 1 O O19 1 0.29406600 0.29406600 0.50000000 1 " 743878,mp-743878,False,0.0,-1.4832917488636368,1999,"# generated using pymatgen data_Fe2Te4H3ClO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21155300 _cell_length_b 6.74054400 _cell_length_c 9.06180041 _cell_angle_alpha 73.05545889 _cell_angle_beta 79.12907148 _cell_angle_gamma 76.87617431 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2Te4H3ClO12 _chemical_formula_sum 'Fe2 Te4 H3 Cl1 O12' _cell_volume 293.98472700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.72350800 0.14217100 0.44538400 1 Fe Fe1 1 0.27649200 0.85782900 0.55461600 1 Te Te2 1 0.87672900 0.66081300 0.31305100 1 Te Te3 1 0.12327100 0.33918700 0.68694900 1 Te Te4 1 0.66925200 0.83088100 0.83263700 1 Te Te5 1 0.33074800 0.16911900 0.16736300 1 H H6 1 0.55452100 0.53374500 0.21101300 1 H H7 1 0.44547900 0.46625500 0.78898700 1 H H8 1 0.00000000 0.50000000 0.00000000 1 Cl Cl9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.81180200 0.40432100 0.46309200 1 O O11 1 0.18819800 0.59567900 0.53690800 1 O O12 1 0.63469700 0.86444400 0.41579000 1 O O13 1 0.36530300 0.13555600 0.58421000 1 O O14 1 0.59032400 0.68166500 0.19332000 1 O O15 1 0.40967600 0.31833500 0.80668000 1 O O16 1 0.46081800 0.71224300 0.73867100 1 O O17 1 0.53918200 0.28775700 0.26132900 1 O O18 1 0.89059600 0.95927100 0.64598100 1 O O19 1 0.10940400 0.04072900 0.35401900 1 O O20 1 0.90318500 0.56629400 0.87929600 1 O O21 1 0.09681500 0.43370600 0.12070400 1 " 19188,mp-19188,False,0.0,-2.4274510477586206,1999,"# generated using pymatgen data_Ba3Mn2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80882684 _cell_length_b 10.06118425 _cell_length_c 7.98857292 _cell_angle_alpha 102.11694519 _cell_angle_beta 68.68033480 _cell_angle_gamma 89.99999728 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Mn2O8 _chemical_formula_sum 'Ba6 Mn4 O16' _cell_volume 423.74612127 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.00000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Ba Ba2 1 0.31127500 0.89624200 0.37745000 1 Ba Ba3 1 0.81127500 0.39624200 0.37745000 1 Ba Ba4 1 0.18872500 0.60375800 0.62255000 1 Ba Ba5 1 0.68872500 0.10375800 0.62255000 1 Mn Mn6 1 0.61081200 0.79639600 0.77837600 1 Mn Mn7 1 0.38918800 0.20360400 0.22162400 1 Mn Mn8 1 0.11081200 0.29639600 0.77837600 1 Mn Mn9 1 0.88918800 0.70360400 0.22162400 1 O O10 1 0.49356600 0.83547800 0.01286800 1 O O11 1 0.99356600 0.33547800 0.01286800 1 O O12 1 0.00643400 0.66452200 0.98713200 1 O O13 1 0.50643400 0.16452200 0.98713200 1 O O14 1 0.09026000 0.63658000 0.30301700 1 O O15 1 0.59026000 0.13658000 0.30301700 1 O O16 1 0.60672300 0.63658000 0.30301700 1 O O17 1 0.10672300 0.13658000 0.30301700 1 O O18 1 0.84849100 0.87834900 0.30301700 1 O O19 1 0.34849100 0.37834900 0.30301700 1 O O20 1 0.65150900 0.62165100 0.69698300 1 O O21 1 0.15150900 0.12165100 0.69698300 1 O O22 1 0.89327700 0.86342000 0.69698300 1 O O23 1 0.39327700 0.36342000 0.69698300 1 O O24 1 0.40974000 0.86342000 0.69698300 1 O O25 1 0.90974000 0.36342000 0.69698300 1 " 743577,mp-743577,False,0.12961390877921453,-1.5433948226071428,1999,"# generated using pymatgen data_FeH12C2S2(O2F)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.04073720 _cell_length_b 10.04073720 _cell_length_c 6.67204523 _cell_angle_alpha 77.05793676 _cell_angle_beta 77.05793676 _cell_angle_gamma 41.12093712 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeH12C2S2(O2F)6 _chemical_formula_sum 'Fe1 H12 C2 S2 O12 F6' _cell_volume 429.52760204 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.81978300 0.04626200 0.68969900 1 H H2 1 0.04626200 0.81978300 0.68969900 1 H H3 1 0.18021700 0.95373800 0.31030100 1 H H4 1 0.95373800 0.18021700 0.31030100 1 H H5 1 0.82259600 0.34181800 0.71056100 1 H H6 1 0.34181800 0.82259600 0.71056100 1 H H7 1 0.17740400 0.65818200 0.28943900 1 H H8 1 0.65818200 0.17740400 0.28943900 1 H H9 1 0.77655400 0.40271800 0.93790500 1 H H10 1 0.40271800 0.77655400 0.93790500 1 H H11 1 0.22344600 0.59728200 0.06209500 1 H H12 1 0.59728200 0.22344600 0.06209500 1 C C13 1 0.27507500 0.27507500 0.70875100 1 C C14 1 0.72492500 0.72492500 0.29124900 1 S S15 1 0.37674600 0.37674600 0.68507200 1 S S16 1 0.62325400 0.62325400 0.31492800 1 O O17 1 0.38391000 0.38391000 0.89968000 1 O O18 1 0.61609000 0.61609000 0.10032000 1 O O19 1 0.22824400 0.57710900 0.57156400 1 O O20 1 0.57710900 0.22824400 0.57156400 1 O O21 1 0.77175600 0.42289100 0.42843600 1 O O22 1 0.42289100 0.77175600 0.42843600 1 O O23 1 0.95157700 0.95157700 0.74658300 1 O O24 1 0.04842300 0.04842300 0.25341700 1 O O25 1 0.85988900 0.28869900 0.85356300 1 O O26 1 0.28869900 0.85988900 0.85356300 1 O O27 1 0.14011100 0.71130100 0.14643700 1 O O28 1 0.71130100 0.14011100 0.14643700 1 F F29 1 0.26240900 0.26240900 0.51707000 1 F F30 1 0.73759100 0.73759100 0.48293000 1 F F31 1 0.08829600 0.40014600 0.81076900 1 F F32 1 0.40014600 0.08829600 0.81076900 1 F F33 1 0.91170400 0.59985400 0.18923100 1 F F34 1 0.59985400 0.91170400 0.18923100 1 " 22030,mp-22030,False,0.0,-3.097512939833333,1999,"# generated using pymatgen data_EuBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37996600 _cell_length_b 6.58313330 _cell_length_c 6.59220846 _cell_angle_alpha 93.22435472 _cell_angle_beta 106.80096368 _cell_angle_gamma 106.13731336 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuBO3 _chemical_formula_sum 'Eu4 B4 O12' _cell_volume 251.78773840 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.44571300 0.81268000 0.22372800 1 Eu Eu1 1 0.55428700 0.18732000 0.77627200 1 Eu Eu2 1 0.03932500 0.26403700 0.33011200 1 Eu Eu3 1 0.96067500 0.73596300 0.66988800 1 B B4 1 0.48840000 0.27669800 0.26623600 1 B B5 1 0.51160000 0.72330200 0.73376400 1 B B6 1 0.97995800 0.75862200 0.22076400 1 B B7 1 0.02004200 0.24137800 0.77923600 1 O O8 1 0.38090400 0.79724000 0.83783300 1 O O9 1 0.61909600 0.20276000 0.16216700 1 O O10 1 0.03674300 0.77360900 0.03672200 1 O O11 1 0.96325700 0.22639100 0.96327800 1 O O12 1 0.61915100 0.86383700 0.61604500 1 O O13 1 0.38084900 0.13616300 0.38395500 1 O O14 1 0.91625800 0.35939100 0.63525800 1 O O15 1 0.08374200 0.64060900 0.36474200 1 O O16 1 0.55384600 0.53266400 0.74736400 1 O O17 1 0.44615400 0.46733600 0.25263600 1 O O18 1 0.14805900 0.12878600 0.71355100 1 O O19 1 0.85194100 0.87121400 0.28644900 1 " 740930,mp-740930,False,0.11445562374999785,-1.6882044284375004,1999,"# generated using pymatgen data_LaP3(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93676100 _cell_length_b 7.29946632 _cell_length_c 8.80591805 _cell_angle_alpha 83.50921341 _cell_angle_beta 76.64062343 _cell_angle_gamma 76.55338109 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaP3(HO)6 _chemical_formula_sum 'La2 P6 H12 O12' _cell_volume 421.09698525 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.73433200 0.41186800 0.64157000 1 La La1 1 0.26566800 0.58813200 0.35843000 1 P P2 1 0.89192100 0.87029400 0.67963400 1 P P3 1 0.10807900 0.12970600 0.32036600 1 P P4 1 0.27091600 0.23116900 0.69510500 1 P P5 1 0.72908400 0.76883100 0.30489500 1 P P6 1 0.35858000 0.70473700 0.92684200 1 P P7 1 0.64142000 0.29526300 0.07315800 1 H H8 1 0.77542400 0.83038800 0.83172100 1 H H9 1 0.22457600 0.16961200 0.16827900 1 H H10 1 0.02020500 0.03882300 0.97456300 1 H H11 1 0.97979500 0.96117700 0.02543700 1 H H12 1 0.32307600 0.07171700 0.60396900 1 H H13 1 0.67692400 0.92828300 0.39603100 1 H H14 1 0.36147600 0.16778400 0.82581100 1 H H15 1 0.63852400 0.83221600 0.17418900 1 H H16 1 0.25244800 0.89118600 0.91461300 1 H H17 1 0.74755200 0.10881400 0.08538700 1 H H18 1 0.21221200 0.59444300 0.93407400 1 H H19 1 0.78778800 0.40555700 0.06592600 1 O O20 1 0.92802400 0.69269900 0.58687100 1 O O21 1 0.07197600 0.30730100 0.41312900 1 O O22 1 0.78135200 0.06044600 0.61643200 1 O O23 1 0.21864800 0.93955400 0.38356800 1 O O24 1 0.38107700 0.38394900 0.60137900 1 O O25 1 0.61892300 0.61605100 0.39862100 1 O O26 1 0.04177700 0.29022300 0.75232900 1 O O27 1 0.95822300 0.70977700 0.24767100 1 O O28 1 0.51860500 0.67846300 0.77560500 1 O O29 1 0.48139500 0.32153700 0.22439500 1 O O30 1 0.42242400 0.67750200 0.08430300 1 O O31 1 0.57757600 0.32249800 0.91569700 1 " 557456,mp-557456,False,0.0,-2.615438569710144,1999,"# generated using pymatgen data_Li4Al3Ge3IO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84635500 _cell_length_b 8.84635500 _cell_length_c 8.84635500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Al3Ge3IO12 _chemical_formula_sum 'Li8 Al6 Ge6 I2 O24' _cell_volume 692.29802116 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.69096600 0.30903400 0.30903400 1 Li Li1 1 0.80903400 0.19096600 0.80903400 1 Li Li2 1 0.30903400 0.30903400 0.69096600 1 Li Li3 1 0.69096600 0.69096600 0.69096600 1 Li Li4 1 0.19096600 0.80903400 0.80903400 1 Li Li5 1 0.19096600 0.19096600 0.19096600 1 Li Li6 1 0.30903400 0.69096600 0.30903400 1 Li Li7 1 0.80903400 0.80903400 0.19096600 1 Al Al8 1 0.00000000 0.75000000 0.50000000 1 Al Al9 1 0.25000000 0.50000000 0.00000000 1 Al Al10 1 0.50000000 0.00000000 0.75000000 1 Al Al11 1 0.50000000 0.00000000 0.25000000 1 Al Al12 1 0.00000000 0.25000000 0.50000000 1 Al Al13 1 0.75000000 0.50000000 0.00000000 1 Ge Ge14 1 0.00000000 0.50000000 0.25000000 1 Ge Ge15 1 0.50000000 0.75000000 0.00000000 1 Ge Ge16 1 0.50000000 0.25000000 0.00000000 1 Ge Ge17 1 0.00000000 0.50000000 0.75000000 1 Ge Ge18 1 0.75000000 0.00000000 0.50000000 1 Ge Ge19 1 0.25000000 0.00000000 0.50000000 1 I I20 1 0.00000000 0.00000000 0.00000000 1 I I21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.59089000 0.85907400 0.14062600 1 O O23 1 0.64092600 0.09089000 0.35937400 1 O O24 1 0.40911000 0.85907400 0.85937400 1 O O25 1 0.14092600 0.85937400 0.59089000 1 O O26 1 0.85907400 0.85937400 0.40911000 1 O O27 1 0.09089000 0.35937400 0.64092600 1 O O28 1 0.85937400 0.40911000 0.85907400 1 O O29 1 0.09089000 0.64062600 0.35907400 1 O O30 1 0.35907400 0.90911000 0.35937400 1 O O31 1 0.14062600 0.40911000 0.14092600 1 O O32 1 0.14062600 0.59089000 0.85907400 1 O O33 1 0.14092600 0.14062600 0.40911000 1 O O34 1 0.85907400 0.14062600 0.59089000 1 O O35 1 0.90911000 0.35937400 0.35907400 1 O O36 1 0.90911000 0.64062600 0.64092600 1 O O37 1 0.40911000 0.14092600 0.14062600 1 O O38 1 0.35937400 0.64092600 0.09089000 1 O O39 1 0.64092600 0.90911000 0.64062600 1 O O40 1 0.35907400 0.09089000 0.64062600 1 O O41 1 0.59089000 0.14092600 0.85937400 1 O O42 1 0.85937400 0.59089000 0.14092600 1 O O43 1 0.64062600 0.35907400 0.09089000 1 O O44 1 0.64062600 0.64092600 0.90911000 1 O O45 1 0.35937400 0.35907400 0.90911000 1 " 16871,mp-16871,False,0.0,-2.604347893833333,1999,"# generated using pymatgen data_K2ZrGe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79360147 _cell_length_b 5.79360147 _cell_length_c 13.19888981 _cell_angle_alpha 77.15075612 _cell_angle_beta 77.15075612 _cell_angle_gamma 58.33508417 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZrGe2O7 _chemical_formula_sum 'K4 Zr2 Ge4 O14' _cell_volume 364.64456520 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.64062600 0.06513300 0.17775900 1 K K1 1 0.93486700 0.35937400 0.32224100 1 K K2 1 0.35937400 0.93486700 0.82224100 1 K K3 1 0.06513300 0.64062600 0.67775900 1 Zr Zr4 1 0.50000000 0.00000000 0.50000000 1 Zr Zr5 1 0.00000000 0.50000000 0.00000000 1 Ge Ge6 1 0.75796900 0.31659200 0.62215300 1 Ge Ge7 1 0.31659200 0.75796900 0.12215300 1 Ge Ge8 1 0.24203100 0.68340800 0.37784700 1 Ge Ge9 1 0.68340800 0.24203100 0.87784700 1 O O10 1 0.81210200 0.92409600 0.95578900 1 O O11 1 0.32805400 0.42313200 0.87285600 1 O O12 1 0.42313200 0.32805400 0.37285600 1 O O13 1 0.67194600 0.57686800 0.12714400 1 O O14 1 0.86040300 0.13959700 0.75000000 1 O O15 1 0.13959700 0.86040300 0.25000000 1 O O16 1 0.21328300 0.53681800 0.10101500 1 O O17 1 0.46318200 0.78671700 0.39898500 1 O O18 1 0.07590400 0.18789800 0.54421100 1 O O19 1 0.53681800 0.21328300 0.60101500 1 O O20 1 0.18789800 0.07590400 0.04421100 1 O O21 1 0.92409600 0.81210200 0.45578900 1 O O22 1 0.78671700 0.46318200 0.89898500 1 O O23 1 0.57686800 0.67194600 0.62714400 1 " 29778,mp-29778,False,0.0,-0.7259491863636369,1999,"# generated using pymatgen data_Nd4Ge7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64747067 _cell_length_b 7.64747067 _cell_length_c 12.09327500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.41118564 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4Ge7 _chemical_formula_sum 'Nd8 Ge14' _cell_volume 513.78288020 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.51437800 0.51437800 0.50000000 1 Nd Nd1 1 0.48562200 0.48562200 0.00000000 1 Nd Nd2 1 0.00487900 0.99512100 0.25000000 1 Nd Nd3 1 0.99512100 0.00487900 0.75000000 1 Nd Nd4 1 0.01811400 0.50856000 0.61967900 1 Nd Nd5 1 0.50856000 0.01811400 0.38032100 1 Nd Nd6 1 0.98188600 0.49144000 0.11967900 1 Nd Nd7 1 0.49144000 0.98188600 0.88032100 1 Ge Ge8 1 0.56103400 0.43896600 0.25000000 1 Ge Ge9 1 0.43896600 0.56103400 0.75000000 1 Ge Ge10 1 0.81999100 0.52564100 0.83709500 1 Ge Ge11 1 0.52564100 0.81999100 0.16290500 1 Ge Ge12 1 0.18000900 0.47435900 0.33709500 1 Ge Ge13 1 0.47435900 0.18000900 0.66290500 1 Ge Ge14 1 0.08091600 0.42618300 0.87129000 1 Ge Ge15 1 0.42618300 0.08091600 0.12871000 1 Ge Ge16 1 0.92966300 0.10660100 0.48967600 1 Ge Ge17 1 0.10660100 0.92966300 0.51032400 1 Ge Ge18 1 0.07033700 0.89339900 0.98967600 1 Ge Ge19 1 0.89339900 0.07033700 0.01032400 1 Ge Ge20 1 0.57381700 0.91908400 0.62871000 1 Ge Ge21 1 0.91908400 0.57381700 0.37129000 1 " 29757,mp-29757,False,0.0,-2.4733951843478263,1999,"# generated using pymatgen data_FeAs4F18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.17393700 _cell_length_b 7.49771100 _cell_length_c 10.43165764 _cell_angle_alpha 46.08122619 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAs4F18 _chemical_formula_sum 'Fe2 As8 F36' _cell_volume 742.20762309 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.50000000 0.00000000 0.50000000 1 As As2 1 0.21820400 0.08414000 0.48384400 1 As As3 1 0.71820400 0.91586000 0.01615600 1 As As4 1 0.50000000 0.50000000 0.00000000 1 As As5 1 0.00000000 0.50000000 0.50000000 1 As As6 1 0.50000000 0.50000000 0.50000000 1 As As7 1 0.00000000 0.50000000 0.00000000 1 As As8 1 0.28179600 0.08414000 0.98384400 1 As As9 1 0.78179600 0.91586000 0.51615600 1 F F10 1 0.74355100 0.01238100 0.31547500 1 F F11 1 0.24355100 0.98761900 0.18452500 1 F F12 1 0.25644900 0.98761900 0.68452500 1 F F13 1 0.75644900 0.01238100 0.81547500 1 F F14 1 0.96986800 0.78653800 0.94299900 1 F F15 1 0.46986800 0.21346200 0.55700100 1 F F16 1 0.03013200 0.21346200 0.05700100 1 F F17 1 0.53013200 0.78653800 0.44299900 1 F F18 1 0.87878700 0.50509300 0.92875800 1 F F19 1 0.37878700 0.49490700 0.57124200 1 F F20 1 0.12121300 0.49490700 0.07124200 1 F F21 1 0.62121300 0.50509300 0.42875800 1 F F22 1 0.04591000 0.67602200 0.78327200 1 F F23 1 0.54591000 0.32397800 0.71672800 1 F F24 1 0.95409000 0.32397800 0.21672800 1 F F25 1 0.45409000 0.67602200 0.28327200 1 F F26 1 0.75164400 0.60393600 0.64995400 1 F F27 1 0.25164400 0.39606400 0.85004600 1 F F28 1 0.96909900 0.32154100 0.73216500 1 F F29 1 0.46909900 0.67845900 0.76783500 1 F F30 1 0.03090100 0.67845900 0.26783500 1 F F31 1 0.53090100 0.32154100 0.23216500 1 F F32 1 0.05115500 0.23267000 0.55975900 1 F F33 1 0.55115500 0.76733000 0.94024100 1 F F34 1 0.94884500 0.76733000 0.44024100 1 F F35 1 0.44884500 0.23267000 0.05975900 1 F F36 1 0.88133800 0.43028100 0.47011300 1 F F37 1 0.38133800 0.56971900 0.02988700 1 F F38 1 0.11866200 0.56971900 0.52988700 1 F F39 1 0.61866200 0.43028100 0.97011300 1 F F40 1 0.24835600 0.39606400 0.35004600 1 F F41 1 0.74835600 0.60393600 0.14995400 1 F F42 1 0.65498800 0.98450800 0.55245900 1 F F43 1 0.15498800 0.01549200 0.94754100 1 F F44 1 0.84501200 0.98450800 0.05245900 1 F F45 1 0.34501200 0.01549200 0.44754100 1 " 16037,mp-16037,False,0.0,-3.332539276,1999,"# generated using pymatgen data_Dy2TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85211906 _cell_length_b 6.85211906 _cell_length_c 6.85211906 _cell_angle_alpha 146.63283193 _cell_angle_beta 146.63283193 _cell_angle_gamma 47.90774381 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2TeO2 _chemical_formula_sum 'Dy2 Te1 O2' _cell_volume 96.92696834 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.66266900 0.66266900 0.00000000 1 Dy Dy1 1 0.33733100 0.33733100 0.00000000 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.75000000 0.25000000 0.50000000 1 O O4 1 0.25000000 0.75000000 0.50000000 1 " 556661,mp-556661,False,0.0,-3.2920995680303022,1999,"# generated using pymatgen data_Y2SiCO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53234900 _cell_length_b 6.65166679 _cell_length_c 6.72714981 _cell_angle_alpha 95.53684443 _cell_angle_beta 116.43451752 _cell_angle_gamma 92.66940127 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2SiCO7 _chemical_formula_sum 'Y4 Si2 C2 O14' _cell_volume 259.20068897 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.25684700 0.66721900 0.18887300 1 Y Y1 1 0.25084400 0.91321200 0.70142500 1 Y Y2 1 0.74315300 0.33278100 0.81112700 1 Y Y3 1 0.74915600 0.08678800 0.29857500 1 Si Si4 1 0.26349900 0.15761100 0.24177700 1 Si Si5 1 0.73650100 0.84238900 0.75822300 1 C C6 1 0.80570100 0.58990100 0.26585200 1 C C7 1 0.19429900 0.41009900 0.73414800 1 O O8 1 0.11365400 0.03434000 0.34201700 1 O O9 1 0.34275300 0.28362000 0.75036500 1 O O10 1 0.26515700 0.59605000 0.83506500 1 O O11 1 0.02303800 0.64687000 0.37704200 1 O O12 1 0.47917500 0.75135600 0.56253000 1 O O13 1 0.66777300 0.01670500 0.91028900 1 O O14 1 0.97696200 0.35313000 0.62295800 1 O O15 1 0.33222700 0.98329500 0.08971100 1 O O16 1 0.12741400 0.33173500 0.09326300 1 O O17 1 0.88634600 0.96566000 0.65798300 1 O O18 1 0.73484300 0.40395000 0.16493500 1 O O19 1 0.87258600 0.66826500 0.90673700 1 O O20 1 0.65724700 0.71638000 0.24963500 1 O O21 1 0.52082500 0.24864400 0.43747000 1 " 556655,mp-556655,False,0.0,-2.9125574113541663,1999,"# generated using pymatgen data_Li2AlBO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10917400 _cell_length_b 6.36818800 _cell_length_c 10.44953268 _cell_angle_alpha 83.72430622 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2AlBO4 _chemical_formula_sum 'Li8 Al4 B4 O16' _cell_volume 337.95047679 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.33083700 0.77485800 0.07145800 1 Li Li1 1 0.83083700 0.22514200 0.42854200 1 Li Li2 1 0.16916300 0.77485800 0.57145800 1 Li Li3 1 0.35772300 0.89478300 0.78923000 1 Li Li4 1 0.85772300 0.10521700 0.71077000 1 Li Li5 1 0.64227700 0.10521700 0.21077000 1 Li Li6 1 0.14227700 0.89478300 0.28923000 1 Li Li7 1 0.66916300 0.22514200 0.92854200 1 Al Al8 1 0.85652600 0.50184200 0.15883300 1 Al Al9 1 0.64347400 0.50184200 0.65883300 1 Al Al10 1 0.35652600 0.49815800 0.34116700 1 Al Al11 1 0.14347400 0.49815800 0.84116700 1 B B12 1 0.32286100 0.20269100 0.55857400 1 B B13 1 0.17713900 0.20269100 0.05857400 1 B B14 1 0.82286100 0.79730900 0.94142600 1 B B15 1 0.67713900 0.79730900 0.44142600 1 O O16 1 0.69950400 0.69888400 0.05146500 1 O O17 1 0.58526400 0.26634900 0.58051500 1 O O18 1 0.08526400 0.73365100 0.91948500 1 O O19 1 0.19950400 0.30111600 0.44853500 1 O O20 1 0.70033900 0.94668300 0.86116700 1 O O21 1 0.30049600 0.30111600 0.94853500 1 O O22 1 0.20033900 0.05331700 0.63883300 1 O O23 1 0.91473600 0.26634900 0.08051500 1 O O24 1 0.80049600 0.69888400 0.55146500 1 O O25 1 0.64871300 0.39966400 0.28397800 1 O O26 1 0.85128700 0.39966400 0.78397800 1 O O27 1 0.29966100 0.05331700 0.13883300 1 O O28 1 0.35128700 0.60033600 0.71602200 1 O O29 1 0.79966100 0.94668300 0.36116700 1 O O30 1 0.41473600 0.73365100 0.41948500 1 O O31 1 0.14871300 0.60033600 0.21602200 1 " 23034,mp-23034,False,0.012646572499999564,-2.213104383611111,1999,"# generated using pymatgen data_SrZnCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66220663 _cell_length_b 8.66220663 _cell_length_c 8.66220663 _cell_angle_alpha 135.47613743 _cell_angle_beta 135.47613743 _cell_angle_gamma 64.79128317 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZnCl4 _chemical_formula_sum 'Sr2 Zn2 Cl8' _cell_volume 315.05941556 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 0.75000000 0.25000000 0.50000000 1 Zn Zn2 1 0.25000000 0.75000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.00000000 1 Cl Cl4 1 0.67865400 0.57518600 0.41569700 1 Cl Cl5 1 0.32518600 0.40948900 0.39653200 1 Cl Cl6 1 0.07134600 0.67481400 0.08430300 1 Cl Cl7 1 0.73704300 0.32134600 0.89653200 1 Cl Cl8 1 0.01295700 0.92865400 0.60346800 1 Cl Cl9 1 0.59051100 0.98704300 0.91569700 1 Cl Cl10 1 0.42481400 0.84051100 0.10346800 1 Cl Cl11 1 0.15948900 0.26295700 0.58430300 1 " 556649,mp-556649,False,0.0,-2.715362265797102,1999,"# generated using pymatgen data_Li4Ga3Si3BrO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65332600 _cell_length_b 8.65332600 _cell_length_c 8.65332600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Ga3Si3BrO12 _chemical_formula_sum 'Li8 Ga6 Si6 Br2 O24' _cell_volume 647.96149101 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.32077800 0.32077800 0.67922200 1 Li Li1 1 0.17922200 0.82077800 0.82077800 1 Li Li2 1 0.32077800 0.67922200 0.32077800 1 Li Li3 1 0.82077800 0.17922200 0.82077800 1 Li Li4 1 0.17922200 0.17922200 0.17922200 1 Li Li5 1 0.67922200 0.67922200 0.67922200 1 Li Li6 1 0.67922200 0.32077800 0.32077800 1 Li Li7 1 0.82077800 0.82077800 0.17922200 1 Ga Ga8 1 0.00000000 0.75000000 0.50000000 1 Ga Ga9 1 0.25000000 0.50000000 0.00000000 1 Ga Ga10 1 0.50000000 0.00000000 0.75000000 1 Ga Ga11 1 0.50000000 0.00000000 0.25000000 1 Ga Ga12 1 0.00000000 0.25000000 0.50000000 1 Ga Ga13 1 0.75000000 0.50000000 0.00000000 1 Si Si14 1 0.00000000 0.50000000 0.25000000 1 Si Si15 1 0.50000000 0.75000000 0.00000000 1 Si Si16 1 0.50000000 0.25000000 0.00000000 1 Si Si17 1 0.00000000 0.50000000 0.75000000 1 Si Si18 1 0.75000000 0.00000000 0.50000000 1 Si Si19 1 0.25000000 0.00000000 0.50000000 1 Br Br20 1 0.00000000 0.00000000 0.00000000 1 Br Br21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.90384600 0.62816100 0.64722000 1 O O23 1 0.40384600 0.85278000 0.87183900 1 O O24 1 0.09615400 0.37183900 0.64722000 1 O O25 1 0.85278000 0.87183900 0.40384600 1 O O26 1 0.40384600 0.14722000 0.12816100 1 O O27 1 0.64722000 0.09615400 0.37183900 1 O O28 1 0.37183900 0.35278000 0.90384600 1 O O29 1 0.35278000 0.90384600 0.37183900 1 O O30 1 0.59615400 0.85278000 0.12816100 1 O O31 1 0.14722000 0.12816100 0.40384600 1 O O32 1 0.59615400 0.14722000 0.87183900 1 O O33 1 0.87183900 0.59615400 0.14722000 1 O O34 1 0.14722000 0.87183900 0.59615400 1 O O35 1 0.37183900 0.64722000 0.09615400 1 O O36 1 0.12816100 0.59615400 0.85278000 1 O O37 1 0.62816100 0.64722000 0.90384600 1 O O38 1 0.12816100 0.40384600 0.14722000 1 O O39 1 0.35278000 0.09615400 0.62816100 1 O O40 1 0.09615400 0.62816100 0.35278000 1 O O41 1 0.87183900 0.40384600 0.85278000 1 O O42 1 0.62816100 0.35278000 0.09615400 1 O O43 1 0.64722000 0.90384600 0.62816100 1 O O44 1 0.90384600 0.37183900 0.35278000 1 O O45 1 0.85278000 0.12816100 0.59615400 1 " 22969,mp-22969,False,0.0210723962500019,-1.7806653758333333,1999,"# generated using pymatgen data_PbIF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23585500 _cell_length_b 4.23585500 _cell_length_c 9.45969800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbIF _chemical_formula_sum 'Pb2 I2 F2' _cell_volume 169.73032469 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.50000000 0.84272900 1 Pb Pb1 1 0.50000000 0.00000000 0.15727100 1 I I2 1 0.50000000 0.00000000 0.67182800 1 I I3 1 0.00000000 0.50000000 0.32817200 1 F F4 1 0.00000000 0.00000000 0.00000000 1 F F5 1 0.50000000 0.50000000 0.00000000 1 " 18855,mp-18855,False,0.0,-1.4783569761538473,1999,"# generated using pymatgen data_Co2Te3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95368231 _cell_length_b 6.95368231 _cell_length_c 11.67665962 _cell_angle_alpha 81.66605012 _cell_angle_beta 81.66605012 _cell_angle_gamma 44.19276114 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2Te3O8 _chemical_formula_sum 'Co4 Te6 O16' _cell_volume 388.72960259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.02844500 0.43087100 0.15064000 1 Co Co1 1 0.56912900 0.97155500 0.34936000 1 Co Co2 1 0.97155500 0.56912900 0.84936000 1 Co Co3 1 0.43087100 0.02844500 0.65064000 1 Te Te4 1 0.84703200 0.15296800 0.75000000 1 Te Te5 1 0.15296800 0.84703200 0.25000000 1 Te Te6 1 0.94048700 0.33030300 0.44690500 1 Te Te7 1 0.66969700 0.05951300 0.05309500 1 Te Te8 1 0.05951300 0.66969700 0.55309500 1 Te Te9 1 0.33030300 0.94048700 0.94690500 1 O O10 1 0.27152600 0.25433100 0.96891900 1 O O11 1 0.74566900 0.72847400 0.53108100 1 O O12 1 0.72847400 0.74566900 0.03108100 1 O O13 1 0.25433100 0.27152600 0.46891900 1 O O14 1 0.56952700 0.82298600 0.80825400 1 O O15 1 0.17701400 0.43047300 0.69174600 1 O O16 1 0.43047300 0.17701400 0.19174600 1 O O17 1 0.82298600 0.56952700 0.30825400 1 O O18 1 0.98846500 0.23625300 0.86312100 1 O O19 1 0.76374700 0.01153500 0.63687900 1 O O20 1 0.01099100 0.15430300 0.14247000 1 O O21 1 0.84569700 0.98900900 0.35753000 1 O O22 1 0.98900900 0.84569700 0.85753000 1 O O23 1 0.15430300 0.01099100 0.64247000 1 O O24 1 0.23625300 0.98846500 0.36312100 1 O O25 1 0.01153500 0.76374700 0.13687900 1 " 644203,mp-644203,False,0.012167912999999864,-0.4839217425862067,1999,"# generated using pymatgen data_CsCaH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62118600 _cell_length_b 4.62118600 _cell_length_c 4.62118600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCaH3 _chemical_formula_sum 'Cs1 Ca1 H3' _cell_volume 98.68709087 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.50000000 0.50000000 0.50000000 1 H H2 1 0.50000000 0.00000000 0.50000000 1 H H3 1 0.00000000 0.50000000 0.50000000 1 H H4 1 0.50000000 0.50000000 0.00000000 1 " 22809,mp-22809,False,0.0,-1.6893971815000002,1999,"# generated using pymatgen data_KCeSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70026800 _cell_length_b 6.57542200 _cell_length_c 8.82506616 _cell_angle_alpha 72.76269867 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCeSiS4 _chemical_formula_sum 'K2 Ce2 Si2 S8' _cell_volume 371.34372688 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50093700 0.27737800 0.93194100 1 K K1 1 0.00093700 0.72262200 0.06805900 1 Ce Ce2 1 0.51912600 0.22989000 0.45007000 1 Ce Ce3 1 0.01912600 0.77011000 0.54993000 1 Si Si4 1 0.48915800 0.78361800 0.31896000 1 Si Si5 1 0.98915800 0.21638200 0.68104000 1 S S6 1 0.44944000 0.59815200 0.56149100 1 S S7 1 0.94944000 0.40184800 0.43850900 1 S S8 1 0.98998200 0.41331400 0.83138000 1 S S9 1 0.48998200 0.58668600 0.16862000 1 S S10 1 0.75093300 0.97791500 0.28785100 1 S S11 1 0.25093300 0.02208500 0.71214900 1 S S12 1 0.75342500 0.98727000 0.72732500 1 S S13 1 0.25342500 0.01273000 0.27267500 1 " 18843,mp-18843,False,0.01622516034091248,-2.4606555168181816,1999,"# generated using pymatgen data_Ca3FeRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46359789 _cell_length_b 9.03479606 _cell_length_c 9.24580083 _cell_angle_alpha 89.99999462 _cell_angle_beta 90.00000334 _cell_angle_gamma 91.89261997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3FeRhO6 _chemical_formula_sum 'Ca12 Fe4 Rh4 O24' _cell_volume 539.63515776 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.61738400 0.56630800 0.68369200 1 Ca Ca1 1 0.61738400 0.06630800 0.18369200 1 Ca Ca2 1 0.25000000 0.75000000 0.13261600 1 Ca Ca3 1 0.25000000 0.25000000 0.63261600 1 Ca Ca4 1 0.88261600 0.43369200 0.18369200 1 Ca Ca5 1 0.88261600 0.93369200 0.68369200 1 Ca Ca6 1 0.38261600 0.43369200 0.31630800 1 Ca Ca7 1 0.38261600 0.93369200 0.81630800 1 Ca Ca8 1 0.11738400 0.56630800 0.81630800 1 Ca Ca9 1 0.11738400 0.06630800 0.31630800 1 Ca Ca10 1 0.75000000 0.25000000 0.86738400 1 Ca Ca11 1 0.75000000 0.75000000 0.36738400 1 Fe Fe12 1 0.25000000 0.75000000 0.50000000 1 Fe Fe13 1 0.75000000 0.75000000 0.00000000 1 Fe Fe14 1 0.25000000 0.25000000 0.00000000 1 Fe Fe15 1 0.75000000 0.25000000 0.50000000 1 Rh Rh16 1 0.00000000 0.00000000 0.00000000 1 Rh Rh17 1 0.00000000 0.50000000 0.50000000 1 Rh Rh18 1 0.50000000 0.50000000 0.00000000 1 Rh Rh19 1 0.50000000 0.00000000 0.50000000 1 O O20 1 0.79968800 0.53219000 0.93105500 1 O O21 1 0.79968800 0.03219000 0.43105500 1 O O22 1 0.60113500 0.63146700 0.16822200 1 O O23 1 0.60113500 0.13146700 0.66822200 1 O O24 1 0.46324500 0.70041100 0.90072300 1 O O25 1 0.46324500 0.20041100 0.40072300 1 O O26 1 0.03675500 0.79958900 0.90072300 1 O O27 1 0.03675500 0.29958900 0.40072300 1 O O28 1 0.89886500 0.36853300 0.66822200 1 O O29 1 0.89886500 0.86853300 0.16822200 1 O O30 1 0.70031200 0.46781000 0.43105500 1 O O31 1 0.70031200 0.96781000 0.93105500 1 O O32 1 0.20031200 0.46781000 0.06894500 1 O O33 1 0.20031200 0.96781000 0.56894500 1 O O34 1 0.39886500 0.36853300 0.83177800 1 O O35 1 0.39886500 0.86853300 0.33177800 1 O O36 1 0.53675500 0.29958900 0.09927700 1 O O37 1 0.53675500 0.79958900 0.59927700 1 O O38 1 0.96324500 0.20041100 0.09927700 1 O O39 1 0.96324500 0.70041100 0.59927700 1 O O40 1 0.29968800 0.53219000 0.56894500 1 O O41 1 0.29968800 0.03219000 0.06894500 1 O O42 1 0.10113500 0.63146700 0.33177800 1 O O43 1 0.10113500 0.13146700 0.83177800 1 " 555490,mp-555490,False,0.0,-2.551392127178571,1999,"# generated using pymatgen data_KRe2O4F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31460300 _cell_length_b 5.68977400 _cell_length_c 15.81942239 _cell_angle_alpha 74.22197815 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRe2O4F7 _chemical_formula_sum 'K2 Re4 O8 F14' _cell_volume 460.33823374 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.30685900 0.50000000 0.25000000 1 K K1 1 0.69314100 0.50000000 0.75000000 1 Re Re2 1 0.75286600 0.87477400 0.38667600 1 Re Re3 1 0.75286600 0.12522600 0.11332400 1 Re Re4 1 0.24713400 0.87477400 0.88667600 1 Re Re5 1 0.24713400 0.12522600 0.61332400 1 O O6 1 0.40847600 0.87083700 0.60379500 1 O O7 1 0.13432400 0.24653200 0.50967700 1 O O8 1 0.59152400 0.12916300 0.39620500 1 O O9 1 0.86567600 0.24653200 0.00967700 1 O O10 1 0.40847600 0.12916300 0.89620500 1 O O11 1 0.86567600 0.75346800 0.49032300 1 O O12 1 0.59152400 0.87083700 0.10379500 1 O O13 1 0.13432400 0.75346800 0.99032300 1 F F14 1 0.46025800 0.67889000 0.39597700 1 F F15 1 0.62185800 0.00000000 0.25000000 1 F F16 1 0.04600500 0.95105800 0.16139300 1 F F17 1 0.37814200 0.00000000 0.75000000 1 F F18 1 0.88716300 0.62977600 0.33245400 1 F F19 1 0.53974200 0.67889000 0.89597700 1 F F20 1 0.11283700 0.37022400 0.66754600 1 F F21 1 0.04600500 0.04894200 0.33860700 1 F F22 1 0.11283700 0.62977600 0.83245400 1 F F23 1 0.53974200 0.32111000 0.60402300 1 F F24 1 0.95399500 0.04894200 0.83860700 1 F F25 1 0.88716300 0.37022400 0.16754600 1 F F26 1 0.95399500 0.95105800 0.66139300 1 F F27 1 0.46025800 0.32111000 0.10402300 1 " 4409,mp-4409,False,0.021767859285703572,-1.0498988042857147,1999,"# generated using pymatgen data_Cu(RhO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.09813979 _cell_length_b 6.09813979 _cell_length_c 6.09813979 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu(RhO2)2 _chemical_formula_sum 'Cu2 Rh4 O8' _cell_volume 160.35301485 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.75000000 0.75000000 0.75000000 1 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1 Rh Rh2 1 0.12500000 0.12500000 0.12500000 1 Rh Rh3 1 0.62500000 0.12500000 0.12500000 1 Rh Rh4 1 0.12500000 0.62500000 0.12500000 1 Rh Rh5 1 0.12500000 0.12500000 0.62500000 1 O O6 1 0.90790300 0.36403200 0.36403200 1 O O7 1 0.36403200 0.36403200 0.90790300 1 O O8 1 0.88596800 0.34209700 0.88596800 1 O O9 1 0.36403200 0.90790300 0.36403200 1 O O10 1 0.36403200 0.36403200 0.36403200 1 O O11 1 0.34209700 0.88596800 0.88596800 1 O O12 1 0.88596800 0.88596800 0.88596800 1 O O13 1 0.88596800 0.88596800 0.34209700 1 " 1018713,mp-1018713,False,0.0,-0.26910824999999977,1999,"# generated using pymatgen data_HfCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49211191 _cell_length_b 4.49211191 _cell_length_c 6.40090700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999861 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfCuSn _chemical_formula_sum 'Hf2 Cu2 Sn2' _cell_volume 111.85960682 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.49918900 1 Hf Hf1 1 0.00000000 0.00000000 0.99918900 1 Cu Cu2 1 0.66666700 0.33333300 0.19694800 1 Cu Cu3 1 0.33333300 0.66666700 0.69694800 1 Sn Sn4 1 0.66666700 0.33333300 0.75566400 1 Sn Sn5 1 0.33333300 0.66666700 0.25566400 1 " 22742,mp-22742,False,0.0,-0.5966300249999996,1999,"# generated using pymatgen data_EuSn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06034123 _cell_length_b 6.06034123 _cell_length_c 7.66026900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 137.52167044 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuSn2Ir _chemical_formula_sum 'Eu2 Sn4 Ir2' _cell_volume 189.99501130 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.06396100 0.93603900 0.25000000 1 Eu Eu1 1 0.93603900 0.06396100 0.75000000 1 Sn Sn2 1 0.64826000 0.35174000 0.54775400 1 Sn Sn3 1 0.35174000 0.64826000 0.45224600 1 Sn Sn4 1 0.64826000 0.35174000 0.95224600 1 Sn Sn5 1 0.35174000 0.64826000 0.04775400 1 Ir Ir6 1 0.21298500 0.78701500 0.75000000 1 Ir Ir7 1 0.78701500 0.21298500 0.25000000 1 " 643905,mp-643905,False,0.0,-0.6758541798809523,1999,"# generated using pymatgen data_Sr(H2N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77998000 _cell_length_b 6.69307200 _cell_length_c 6.75549084 _cell_angle_alpha 70.54917420 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(H2N)2 _chemical_formula_sum 'Sr4 H16 N8' _cell_volume 331.69524893 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.37758800 0.99835600 0.75060300 1 Sr Sr1 1 0.87758800 0.50164400 0.24939700 1 Sr Sr2 1 0.62241200 0.00164400 0.24939700 1 Sr Sr3 1 0.12241200 0.49835600 0.75060300 1 H H4 1 0.03433100 0.87923200 0.93430300 1 H H5 1 0.53433100 0.62076800 0.06569700 1 H H6 1 0.96566900 0.12076800 0.06569700 1 H H7 1 0.46566900 0.37923200 0.93430300 1 H H8 1 0.17765100 0.75789100 0.10783400 1 H H9 1 0.67765100 0.74210900 0.89216600 1 H H10 1 0.82234900 0.24210900 0.89216600 1 H H11 1 0.32234900 0.25789100 0.10783400 1 H H12 1 0.22569100 0.32787100 0.37381300 1 H H13 1 0.72569100 0.17212900 0.62618700 1 H H14 1 0.77430900 0.67212900 0.62618700 1 H H15 1 0.27430900 0.82787200 0.37381300 1 H H16 1 0.08840400 0.14017400 0.47610300 1 H H17 1 0.58840400 0.35982600 0.52389700 1 H H18 1 0.91159600 0.85982600 0.52389700 1 H H19 1 0.41159600 0.64017400 0.47610300 1 N N20 1 0.11519600 0.74970700 0.97606700 1 N N21 1 0.61519600 0.75029300 0.02393300 1 N N22 1 0.88480400 0.25029300 0.02393300 1 N N23 1 0.38480400 0.24970700 0.97606700 1 N N24 1 0.14002200 0.27380600 0.49675300 1 N N25 1 0.64002200 0.22619400 0.50324700 1 N N26 1 0.85997800 0.72619400 0.50324700 1 N N27 1 0.35997800 0.77380600 0.49675300 1 " 22726,mp-22726,False,0.0,-2.8277612078333334,1999,"# generated using pymatgen data_Sr2LuIrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79459200 _cell_length_b 5.77861200 _cell_length_c 10.00675191 _cell_angle_alpha 54.93294100 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LuIrO6 _chemical_formula_sum 'Sr4 Lu2 Ir2 O12' _cell_volume 274.25066670 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.52637200 0.74503700 0.75026100 1 Sr Sr1 1 0.97362800 0.74503700 0.25026100 1 Sr Sr2 1 0.02637200 0.25496300 0.74973900 1 Sr Sr3 1 0.47362800 0.25496300 0.24973900 1 Lu Lu4 1 0.00000000 0.00000000 0.50000000 1 Lu Lu5 1 0.50000000 0.00000000 0.00000000 1 Ir Ir6 1 0.50000000 0.50000000 0.50000000 1 Ir Ir7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.70782200 0.26051600 0.46913000 1 O O9 1 0.48740800 0.20059900 0.73895500 1 O O10 1 0.77097200 0.67301300 0.53328400 1 O O11 1 0.79217800 0.26051600 0.96913000 1 O O12 1 0.72902800 0.67301300 0.03328400 1 O O13 1 0.51259200 0.79940100 0.26104500 1 O O14 1 0.22902800 0.32698700 0.46671600 1 O O15 1 0.27097200 0.32698700 0.96671600 1 O O16 1 0.29217800 0.73948400 0.53087000 1 O O17 1 0.98740800 0.79940100 0.76104500 1 O O18 1 0.01259200 0.20059900 0.23895500 1 O O19 1 0.20782200 0.73948400 0.03087000 1 " 643902,mp-643902,False,0.0,-1.1571819666666674,1999,"# generated using pymatgen data_SnH4(NF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67270509 _cell_length_b 5.67270509 _cell_length_c 5.10039365 _cell_angle_alpha 74.83236558 _cell_angle_beta 74.83236558 _cell_angle_gamma 33.85445645 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH4(NF)2 _chemical_formula_sum 'Sn1 H4 N2 F2' _cell_volume 87.94757861 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.60915900 0.60915900 0.56650900 1 H H2 1 0.39084100 0.39084100 0.43349100 1 H H3 1 0.70202700 0.70202700 0.77737000 1 H H4 1 0.29797300 0.29797300 0.22263000 1 N N5 1 0.60821500 0.60821500 0.76790300 1 N N6 1 0.39178500 0.39178500 0.23209700 1 F F7 1 0.87970100 0.87970100 0.75256000 1 F F8 1 0.12029900 0.12029900 0.24744000 1 " 554815,mp-554815,False,0.0002332539999923,-3.471802350583333,1999,"# generated using pymatgen data_LaSc3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32020625 _cell_length_b 6.32020625 _cell_length_c 12.18716568 _cell_angle_alpha 80.47144259 _cell_angle_beta 80.47144259 _cell_angle_gamma 103.68583807 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSc3(BO3)4 _chemical_formula_sum 'La2 Sc6 B8 O24' _cell_volume 455.69965732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.82011600 0.74880600 0.25584800 1 La La1 1 0.74880600 0.82011600 0.75584800 1 Sc Sc2 1 0.21396600 0.36442200 0.75583300 1 Sc Sc3 1 0.09386700 0.59025400 0.97975000 1 Sc Sc4 1 0.49680900 0.99430500 0.03032200 1 Sc Sc5 1 0.36442200 0.21396600 0.25583300 1 Sc Sc6 1 0.59025400 0.09386700 0.47975000 1 Sc Sc7 1 0.99430500 0.49680900 0.53032200 1 B B8 1 0.28364900 0.89681000 0.73158100 1 B B9 1 0.06238900 0.01595500 0.50485700 1 B B10 1 0.89681000 0.28364900 0.23158100 1 B B11 1 0.57321600 0.52010700 0.00552000 1 B B12 1 0.01595500 0.06238900 0.00485700 1 B B13 1 0.68949000 0.29704300 0.77981400 1 B B14 1 0.52010700 0.57321600 0.50552000 1 B B15 1 0.29704300 0.68949000 0.27981400 1 O O16 1 0.78677700 0.59941200 0.93830400 1 O O17 1 0.42943200 0.54650200 0.26677200 1 O O18 1 0.30758900 0.49770200 0.57408600 1 O O19 1 0.92406300 0.15719100 0.51016200 1 O O20 1 0.66138500 0.43510500 0.49878900 1 O O21 1 0.23317700 0.68426000 0.79939500 1 O O22 1 0.59941200 0.78677700 0.43830400 1 O O23 1 0.68426000 0.23317700 0.29939500 1 O O24 1 0.02800600 0.13967200 0.24825500 1 O O25 1 0.48276200 0.96838300 0.65250900 1 O O26 1 0.49770200 0.30758900 0.07408600 1 O O27 1 0.27591400 0.08820900 0.43707500 1 O O28 1 0.97982200 0.80256500 0.57200200 1 O O29 1 0.09688800 0.63093400 0.35737400 1 O O30 1 0.80256500 0.97982200 0.07200200 1 O O31 1 0.43510500 0.66138500 0.99878900 1 O O32 1 0.54650200 0.42943200 0.76677200 1 O O33 1 0.90164000 0.36700700 0.71085300 1 O O34 1 0.15719100 0.92406300 0.01016200 1 O O35 1 0.36700700 0.90164000 0.21085300 1 O O36 1 0.08820900 0.27591400 0.93707500 1 O O37 1 0.96838300 0.48276200 0.15250900 1 O O38 1 0.63093400 0.09688800 0.85737400 1 O O39 1 0.13967200 0.02800600 0.74825500 1 " 643759,mp-643759,False,0.0,-1.771540200625,1999,"# generated using pymatgen data_GaH3NF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55812345 _cell_length_b 5.55812345 _cell_length_c 5.58437100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.45156459 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaH3NF3 _chemical_formula_sum 'Ga2 H6 N2 F6' _cell_volume 148.71921305 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.85876000 0.64124000 0.25012200 1 Ga Ga1 1 0.35876000 0.14124000 0.74987800 1 H H2 1 0.62266800 0.87733200 0.03463900 1 H H3 1 0.12266800 0.37733200 0.96536100 1 H H4 1 0.76391500 0.03994900 0.28840200 1 H H5 1 0.96005100 0.23608500 0.71159800 1 H H6 1 0.26391500 0.53994900 0.71159800 1 H H7 1 0.46005100 0.73608500 0.28840200 1 N N8 1 0.65436900 0.84563100 0.21205100 1 N N9 1 0.15436900 0.34563100 0.78794900 1 F F10 1 0.10161700 0.89838300 0.50000000 1 F F11 1 0.60161700 0.39838300 0.50000000 1 F F12 1 0.12464000 0.87536000 0.00000000 1 F F13 1 0.62464000 0.37536000 0.00000000 1 F F14 1 0.05238100 0.44761900 0.27412200 1 F F15 1 0.55238100 0.94761900 0.72587800 1 " 643756,mp-643756,False,0.0,-0.5010053341666664,1999,"# generated using pymatgen data_EuMgH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84709905 _cell_length_b 6.84709905 _cell_length_c 5.56823000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.08822623 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuMgH4 _chemical_formula_sum 'Eu2 Mg2 H8' _cell_volume 141.84291207 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.15188500 0.84811500 0.25596500 1 Eu Eu1 1 0.84811500 0.15188500 0.75596500 1 Mg Mg2 1 0.41430900 0.58569100 0.30425600 1 Mg Mg3 1 0.58569100 0.41430900 0.80425600 1 H H4 1 0.33034900 0.66965100 0.02488800 1 H H5 1 0.66965100 0.33034900 0.52488800 1 H H6 1 0.29583100 0.70416900 0.51003300 1 H H7 1 0.70416900 0.29583100 0.01003300 1 H H8 1 0.07282600 0.92717400 0.84734900 1 H H9 1 0.92717400 0.07282600 0.34734900 1 H H10 1 0.54406500 0.45593500 0.15650900 1 H H11 1 0.45593500 0.54406500 0.65650900 1 " 4426,mp-4426,False,0.0,-1.9509335525677087,1999,"# generated using pymatgen data_Li4SeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29568607 _cell_length_b 5.29568607 _cell_length_c 7.95303310 _cell_angle_alpha 83.25207535 _cell_angle_beta 83.25207535 _cell_angle_gamma 66.85741590 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4SeO5 _chemical_formula_sum 'Li8 Se2 O10' _cell_volume 203.04642645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.63792000 0.96507700 0.64614500 1 Li Li1 1 0.03492300 0.36208000 0.85385500 1 Li Li2 1 0.43208400 0.77697500 0.05665100 1 Li Li3 1 0.22302500 0.56791600 0.44334900 1 Li Li4 1 0.56791600 0.22302500 0.94334900 1 Li Li5 1 0.77697500 0.43208400 0.55665100 1 Li Li6 1 0.36208000 0.03492300 0.35385500 1 Li Li7 1 0.96507700 0.63792000 0.14614500 1 Se Se8 1 0.17204300 0.82795700 0.75000000 1 Se Se9 1 0.82795700 0.17204300 0.25000000 1 O O10 1 0.99450300 0.65027100 0.66011300 1 O O11 1 0.34972900 0.00549700 0.83988700 1 O O12 1 0.12838600 0.87161400 0.25000000 1 O O13 1 0.87161400 0.12838600 0.75000000 1 O O14 1 0.58915500 0.23301200 0.42652100 1 O O15 1 0.76698800 0.41084500 0.07347900 1 O O16 1 0.41084500 0.76698800 0.57347900 1 O O17 1 0.23301200 0.58915500 0.92652100 1 O O18 1 0.65027100 0.99450300 0.16011300 1 O O19 1 0.00549700 0.34972900 0.33988700 1 " 19767,mp-19767,False,0.0,-0.7002602633333339,1999,"# generated using pymatgen data_DyCoSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19649800 _cell_length_b 6.83775700 _cell_length_c 6.94274600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCoSi _chemical_formula_sum 'Dy4 Co4 Si4' _cell_volume 199.21955247 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.75000000 0.18608400 0.52008800 1 Dy Dy1 1 0.25000000 0.81391600 0.47991200 1 Dy Dy2 1 0.75000000 0.31391600 0.02008800 1 Dy Dy3 1 0.25000000 0.68608400 0.97991200 1 Co Co4 1 0.25000000 0.06613300 0.14303700 1 Co Co5 1 0.75000000 0.93386700 0.85696300 1 Co Co6 1 0.25000000 0.43386700 0.64303700 1 Co Co7 1 0.75000000 0.56613300 0.35696300 1 Si Si8 1 0.75000000 0.89248800 0.19369000 1 Si Si9 1 0.25000000 0.10751200 0.80631000 1 Si Si10 1 0.75000000 0.60751200 0.69369000 1 Si Si11 1 0.25000000 0.39248800 0.30631000 1 " 23089,mp-23089,False,0.0,-2.839413962619049,1999,"# generated using pymatgen data_SrTa2Bi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.06406701 _cell_length_b 13.06406701 _cell_length_c 5.61412500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 155.23903634 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTa2Bi2O9 _chemical_formula_sum 'Sr2 Ta4 Bi4 O18' _cell_volume 401.31028744 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25066800 0.25066800 0.01661100 1 Sr Sr1 1 0.74933200 0.74933200 0.51661100 1 Ta Ta2 1 0.66954700 0.83474200 0.02210300 1 Ta Ta3 1 0.16525800 0.33045300 0.52210300 1 Ta Ta4 1 0.83474200 0.66954700 0.02210300 1 Ta Ta5 1 0.33045300 0.16525800 0.52210300 1 Bi Bi6 1 0.01514000 0.41543200 0.92674300 1 Bi Bi7 1 0.98486000 0.58456800 0.42674300 1 Bi Bi8 1 0.58456800 0.98486000 0.42674300 1 Bi Bi9 1 0.41543200 0.01514000 0.92674300 1 O O10 1 0.40045800 0.56957800 0.79605000 1 O O11 1 0.59954200 0.43042200 0.29605000 1 O O12 1 0.43042200 0.59954200 0.29605000 1 O O13 1 0.56957800 0.40045800 0.79605000 1 O O14 1 0.92279500 0.05507400 0.77287500 1 O O15 1 0.07720500 0.94492600 0.27287500 1 O O16 1 0.94492600 0.07720500 0.27287500 1 O O17 1 0.05507400 0.92279500 0.77287500 1 O O18 1 0.73106400 0.23252200 0.71195400 1 O O19 1 0.26893600 0.76747800 0.21195400 1 O O20 1 0.29895100 0.29895100 0.53771000 1 O O21 1 0.70104900 0.70104900 0.03771000 1 O O22 1 0.01792100 0.32831000 0.54161400 1 O O23 1 0.98207900 0.67169000 0.04161400 1 O O24 1 0.67169000 0.98207900 0.04161400 1 O O25 1 0.32831000 0.01792100 0.54161400 1 O O26 1 0.23252200 0.73106400 0.71195400 1 O O27 1 0.76747800 0.26893600 0.21195400 1 " 644225,mp-644225,False,0.006207563611111411,-0.5430686203703705,1999,"# generated using pymatgen data_Sr2MgH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49243901 _cell_length_b 5.49243901 _cell_length_c 4.20671300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001214 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgH6 _chemical_formula_sum 'Sr2 Mg1 H6' _cell_volume 109.90158298 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666700 0.33333300 0.26258800 1 Sr Sr1 1 0.33333300 0.66666700 0.73741200 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.82252000 0.64504000 0.76486700 1 H H4 1 0.82252000 0.17748000 0.76486700 1 H H5 1 0.35496000 0.17748000 0.76486700 1 H H6 1 0.17748000 0.35496000 0.23513300 1 H H7 1 0.17748000 0.82252000 0.23513300 1 H H8 1 0.64504000 0.82252000 0.23513300 1 " 23090,mp-23090,False,0.0,-1.8585471307142858,1999,"# generated using pymatgen data_La3Si2S8I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.03719443 _cell_length_b 9.03719443 _cell_length_c 10.98758547 _cell_angle_alpha 82.89020849 _cell_angle_beta 82.89020849 _cell_angle_gamma 52.41993773 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Si2S8I _chemical_formula_sum 'La6 Si4 S16 I2' _cell_volume 704.36428066 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.59411900 0.40588100 0.25000000 1 La La1 1 0.40588100 0.59411900 0.75000000 1 La La2 1 0.92316400 0.68095700 0.18038900 1 La La3 1 0.31904300 0.07683600 0.31961100 1 La La4 1 0.07683600 0.31904300 0.81961100 1 La La5 1 0.68095700 0.92316400 0.68038900 1 Si Si6 1 0.69668200 0.62294000 0.46984900 1 Si Si7 1 0.30331800 0.37706000 0.53015100 1 Si Si8 1 0.62294000 0.69668200 0.96984900 1 Si Si9 1 0.37706000 0.30331800 0.03015100 1 S S10 1 0.58255300 0.27917400 0.54354800 1 S S11 1 0.72082600 0.41744700 0.95645200 1 S S12 1 0.41744700 0.72082600 0.45645200 1 S S13 1 0.27917400 0.58255300 0.04354800 1 S S14 1 0.44983500 0.24971200 0.84063200 1 S S15 1 0.24971200 0.44983500 0.34063200 1 S S16 1 0.75028800 0.55016500 0.65936800 1 S S17 1 0.55016500 0.75028800 0.15936800 1 S S18 1 0.59721700 0.11278100 0.14788400 1 S S19 1 0.88721900 0.40278300 0.35211600 1 S S20 1 0.40278300 0.88721900 0.85211600 1 S S21 1 0.11278100 0.59721700 0.64788400 1 S S22 1 0.15060700 0.28839200 0.08590900 1 S S23 1 0.71160800 0.84939300 0.41409100 1 S S24 1 0.84939300 0.71160800 0.91409100 1 S S25 1 0.28839200 0.15060700 0.58590900 1 I I26 1 0.98680800 0.01319200 0.75000000 1 I I27 1 0.01319200 0.98680800 0.25000000 1 " 23427,mp-23427,False,0.0055560374999847895,-2.544516797368421,1999,"# generated using pymatgen data_Ti3(BiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.93558594 _cell_length_b 16.93558594 _cell_length_c 5.47042500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 161.18667995 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3(BiO3)4 _chemical_formula_sum 'Ti6 Bi8 O24' _cell_volume 505.97850548 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.82709700 0.08151400 0.49663700 1 Ti Ti1 1 0.08151400 0.82709700 0.50336300 1 Ti Ti2 1 0.32709700 0.58151400 0.00336300 1 Ti Ti3 1 0.58151400 0.32709700 0.99663700 1 Ti Ti4 1 0.96111500 0.96111500 0.50000000 1 Ti Ti5 1 0.46111500 0.46111500 0.00000000 1 Bi Bi6 1 0.81982000 0.24280500 0.97480700 1 Bi Bi7 1 0.24280500 0.81982000 0.02519300 1 Bi Bi8 1 0.31982000 0.74280500 0.52519300 1 Bi Bi9 1 0.74280500 0.31982000 0.47480700 1 Bi Bi10 1 0.93717800 0.06911900 0.99695200 1 Bi Bi11 1 0.06911900 0.93717800 0.00304800 1 Bi Bi12 1 0.43717800 0.56911900 0.50304800 1 Bi Bi13 1 0.56911900 0.43717800 0.49695200 1 O O14 1 0.51700200 0.76480800 0.29656300 1 O O15 1 0.76480800 0.51700200 0.70343700 1 O O16 1 0.01700200 0.26480800 0.20343700 1 O O17 1 0.26480800 0.01700200 0.79656300 1 O O18 1 0.59789700 0.81619100 0.77672500 1 O O19 1 0.81619100 0.59789700 0.22327500 1 O O20 1 0.09789700 0.31619100 0.72327500 1 O O21 1 0.31619100 0.09789700 0.27672500 1 O O22 1 0.76555200 0.12414800 0.56421600 1 O O23 1 0.12414800 0.76555200 0.43578400 1 O O24 1 0.26555200 0.62414800 0.93578400 1 O O25 1 0.62414800 0.26555200 0.06421600 1 O O26 1 0.85064700 0.96650500 0.42349400 1 O O27 1 0.96650500 0.85064700 0.57650600 1 O O28 1 0.18533400 0.16492700 0.24709900 1 O O29 1 0.16492700 0.18533400 0.75290100 1 O O30 1 0.68533400 0.66492700 0.25290100 1 O O31 1 0.66492700 0.68533400 0.74709900 1 O O32 1 0.00806700 0.50647400 0.24112600 1 O O33 1 0.50647400 0.00806700 0.75887400 1 O O34 1 0.50806700 0.00647400 0.25887400 1 O O35 1 0.00647400 0.50806700 0.74112600 1 O O36 1 0.46650500 0.35064700 0.92349400 1 O O37 1 0.35064700 0.46650500 0.07650600 1 " 4362,mp-4362,False,0.02278519690476344,-0.6619540933333334,1999,"# generated using pymatgen data_Cu2Ag2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84254195 _cell_length_b 6.84254195 _cell_length_c 6.84254195 _cell_angle_alpha 128.04426632 _cell_angle_beta 128.04426632 _cell_angle_gamma 76.55332942 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Ag2O3 _chemical_formula_sum 'Cu4 Ag4 O6' _cell_volume 193.01612308 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.37500000 0.62500000 0.25000000 1 Cu Cu1 1 0.87500000 0.62500000 0.25000000 1 Cu Cu2 1 0.37500000 0.62500000 0.75000000 1 Cu Cu3 1 0.37500000 0.12500000 0.75000000 1 Ag Ag4 1 0.37500000 0.12500000 0.25000000 1 Ag Ag5 1 0.87500000 0.12500000 0.25000000 1 Ag Ag6 1 0.87500000 0.62500000 0.75000000 1 Ag Ag7 1 0.87500000 0.12500000 0.75000000 1 O O8 1 0.25000000 0.75000000 0.50000000 1 O O9 1 0.50000000 0.50000000 0.00000000 1 O O10 1 0.73663300 0.73663300 0.00000000 1 O O11 1 0.48663300 0.98663300 0.50000000 1 O O12 1 0.26336700 0.26336700 0.00000000 1 O O13 1 0.01336700 0.51336700 0.50000000 1 " 30026,mp-30026,False,0.0,-2.2558439930555556,1999,"# generated using pymatgen data_Sr3Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69802300 _cell_length_b 9.45635162 _cell_length_c 9.74094326 _cell_angle_alpha 98.43048452 _cell_angle_beta 110.03180238 _cell_angle_gamma 100.96704781 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Te4O11 _chemical_formula_sum 'Sr6 Te8 O22' _cell_volume 636.55552862 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.29326100 0.03952900 0.11737700 1 Sr Sr1 1 0.70673900 0.96047100 0.88262300 1 Sr Sr2 1 0.86133600 0.07853600 0.32260600 1 Sr Sr3 1 0.13866400 0.92146400 0.67739400 1 Sr Sr4 1 0.30994000 0.53333800 0.61981900 1 Sr Sr5 1 0.69006000 0.46666200 0.38018100 1 Te Te6 1 0.07233700 0.35644800 0.20227400 1 Te Te7 1 0.92766300 0.64355200 0.79772600 1 Te Te8 1 0.01483400 0.25084300 0.77333700 1 Te Te9 1 0.98516600 0.74915700 0.22666300 1 Te Te10 1 0.46549400 0.69921700 0.04461300 1 Te Te11 1 0.53450600 0.30078300 0.95538700 1 Te Te12 1 0.49844800 0.80760300 0.46025000 1 Te Te13 1 0.50155200 0.19239700 0.53975000 1 O O14 1 0.99022700 0.55722300 0.63956400 1 O O15 1 0.00977300 0.44277700 0.36043600 1 O O16 1 0.43190800 0.60010500 0.39470000 1 O O17 1 0.56809200 0.39989500 0.60530000 1 O O18 1 0.82840400 0.21593900 0.09708300 1 O O19 1 0.17159600 0.78406100 0.90291700 1 O O20 1 0.70528800 0.14304300 0.69234500 1 O O21 1 0.29471200 0.85695700 0.30765500 1 O O22 1 0.39469100 0.81596700 0.61002300 1 O O23 1 0.60530900 0.18403300 0.38997700 1 O O24 1 0.02714600 0.14589500 0.59945000 1 O O25 1 0.97285400 0.85410500 0.40055000 1 O O26 1 0.47535000 0.30497700 0.12636500 1 O O27 1 0.52465000 0.69502300 0.87363500 1 O O28 1 0.56136900 0.90509100 0.12757400 1 O O29 1 0.43863100 0.09490900 0.87242600 1 O O30 1 0.95192100 0.89463300 0.11341700 1 O O31 1 0.04807900 0.10536700 0.88658300 1 O O32 1 0.19017600 0.22098300 0.29978800 1 O O33 1 0.80982400 0.77901700 0.70021200 1 O O34 1 0.69506900 0.63828100 0.16437000 1 O O35 1 0.30493100 0.36171900 0.83563000 1 " 18934,mp-18934,False,0.08567916812500087,-2.3685615429166678,1999,"# generated using pymatgen data_LiV2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.62219515 _cell_length_b 4.72743159 _cell_length_c 11.48918170 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV2O5 _chemical_formula_sum 'Li2 V4 O10' _cell_volume 196.73706833 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000065 0.71520128 0.75000018 1 Li Li1 1 0.74999916 0.28479898 0.24999977 1 O O2 1 0.74999916 0.45143820 0.88109250 1 O O3 1 0.25000065 0.03188268 0.24999977 1 O O4 1 0.25000065 0.54855998 0.11890745 1 O O5 1 0.74999916 0.96811759 0.75000018 1 O O6 1 0.25000065 0.54855998 0.38109296 1 O O7 1 0.74999916 0.45143820 0.61890698 1 O O8 1 0.74999916 0.02444268 0.07276383 1 O O9 1 0.74999916 0.02444268 0.42723571 1 O O10 1 0.25000065 0.97555759 0.92723612 1 O O11 1 0.25000065 0.97555759 0.57276424 1 V V12 1 0.74999916 0.10753354 0.90068721 1 V V13 1 0.25000065 0.89246673 0.09931273 1 V V14 1 0.74999916 0.10753354 0.59931314 1 V V15 1 0.25000065 0.89246673 0.40068681 1 " 646586,mp-646586,False,0.0004371638888898133,-0.20348819388888886,1999,"# generated using pymatgen data_Sm6InCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.54934451 _cell_length_b 8.54934451 _cell_length_c 8.54934451 _cell_angle_alpha 112.41609455 _cell_angle_beta 108.85596855 _cell_angle_gamma 107.18630266 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm6InCo2 _chemical_formula_sum 'Sm12 In2 Co4' _cell_volume 479.97986678 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.67914700 0.86747100 0.18832400 1 Sm Sm1 1 0.81540000 0.21276600 0.02816600 1 Sm Sm2 1 0.97577600 0.26793200 0.70784400 1 Sm Sm3 1 0.32085300 0.13252900 0.81167600 1 Sm Sm4 1 0.67914700 0.49082300 0.81167600 1 Sm Sm5 1 0.81540000 0.78723400 0.60263400 1 Sm Sm6 1 0.02422400 0.73206800 0.29215600 1 Sm Sm7 1 0.18460000 0.78723400 0.97183400 1 Sm Sm8 1 0.56008800 0.26793200 0.29215600 1 Sm Sm9 1 0.18460000 0.21276600 0.39736600 1 Sm Sm10 1 0.43991200 0.73206800 0.70784400 1 Sm Sm11 1 0.32085300 0.50917700 0.18832400 1 In In12 1 0.50000000 0.00000000 0.50000000 1 In In13 1 0.00000000 0.50000000 0.50000000 1 Co Co14 1 0.35369700 0.50000000 0.85369700 1 Co Co15 1 0.89003200 0.89003200 0.00000000 1 Co Co16 1 0.10996800 0.10996800 0.00000000 1 Co Co17 1 0.64630300 0.50000000 0.14630300 1 " 1106358,mp-1106358,False,0.7293612780000007,-0.9527374879999997,1999,"# generated using pymatgen data_CaNCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54744400 _cell_length_b 7.84664700 _cell_length_c 9.04231300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNCl3 _chemical_formula_sum 'Ca4 N4 Cl12' _cell_volume 535.50502532 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.50000000 1 Ca Ca1 1 0.50000000 0.50000000 0.00000000 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 Ca Ca3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.85733900 0.42544300 0.75000000 1 N N5 1 0.64266100 0.92544300 0.75000000 1 N N6 1 0.14266100 0.57455700 0.25000000 1 N N7 1 0.35733900 0.07455700 0.25000000 1 Cl Cl8 1 0.69707000 0.80558900 0.58822000 1 Cl Cl9 1 0.80293000 0.30558900 0.91178000 1 Cl Cl10 1 0.30293000 0.19441100 0.08822000 1 Cl Cl11 1 0.19707000 0.69441100 0.41178000 1 Cl Cl12 1 0.30293000 0.19441100 0.41178000 1 Cl Cl13 1 0.19707000 0.69441100 0.08822000 1 Cl Cl14 1 0.69707000 0.80558900 0.91178000 1 Cl Cl15 1 0.80293000 0.30558900 0.58822000 1 Cl Cl16 1 0.15537900 0.92513700 0.75000000 1 Cl Cl17 1 0.34462100 0.42513700 0.75000000 1 Cl Cl18 1 0.84462100 0.07486300 0.25000000 1 Cl Cl19 1 0.65537900 0.57486300 0.25000000 1 " 558217,mp-558217,False,0.0,-1.0626536144597707,1999,"# generated using pymatgen data_CsAg(NO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.81477464 _cell_length_b 10.81477464 _cell_length_c 5.59171379 _cell_angle_alpha 86.82577391 _cell_angle_beta 86.82577391 _cell_angle_gamma 30.89901849 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAg(NO3)2 _chemical_formula_sum 'Cs2 Ag2 N4 O12' _cell_volume 335.29335784 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.59034600 0.59034600 0.73028300 1 Cs Cs1 1 0.40965400 0.40965400 0.26971700 1 Ag Ag2 1 0.17968600 0.17968600 0.18824600 1 Ag Ag3 1 0.82031400 0.82031400 0.81175400 1 N N4 1 0.24032800 0.24032800 0.68077200 1 N N5 1 0.75967200 0.75967200 0.31922800 1 N N6 1 0.03992800 0.03992800 0.23985600 1 N N7 1 0.96007200 0.96007200 0.76014400 1 O O8 1 0.72136300 0.72136300 0.15101800 1 O O9 1 0.81992900 0.81992900 0.27252400 1 O O10 1 0.88036100 0.26220300 0.23141000 1 O O11 1 0.02011100 0.02011100 0.74413100 1 O O12 1 0.11963900 0.73779700 0.76859000 1 O O13 1 0.73779700 0.11963900 0.76859000 1 O O14 1 0.27863700 0.27863700 0.84898200 1 O O15 1 0.26220300 0.88036100 0.23141000 1 O O16 1 0.97988900 0.97988900 0.25586900 1 O O17 1 0.18007100 0.18007100 0.72747600 1 O O18 1 0.26262400 0.26262400 0.46352100 1 O O19 1 0.73737600 0.73737600 0.53647900 1 " 1172828,mp-1172828,False,0.001687004375000356,-2.1832607743750003,1999,"# generated using pymatgen data_WO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60205500 _cell_length_b 7.70010400 _cell_length_c 7.74714300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WO3 _chemical_formula_sum 'W8 O24' _cell_volume 453.49152027 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.75096100 0.01766000 0.23368100 1 W W1 1 0.74903900 0.01766000 0.73368100 1 W W2 1 0.24903900 0.98234000 0.76631900 1 W W3 1 0.24903900 0.48234000 0.23368100 1 W W4 1 0.75096100 0.51766000 0.76631900 1 W W5 1 0.74903900 0.51766000 0.26631900 1 W W6 1 0.25096100 0.98234000 0.26631900 1 W W7 1 0.25096100 0.48234000 0.73368100 1 O O8 1 0.72073600 0.75762000 0.25291900 1 O O9 1 0.49961100 0.02892100 0.27465000 1 O O10 1 0.27926400 0.24238000 0.74708100 1 O O11 1 0.77926400 0.25762000 0.24708100 1 O O12 1 0.72478300 0.00968700 0.99621400 1 O O13 1 0.99961100 0.97107900 0.22535000 1 O O14 1 0.00038900 0.02892100 0.77465000 1 O O15 1 0.77926400 0.75762000 0.75291900 1 O O16 1 0.00038900 0.52892100 0.22535000 1 O O17 1 0.49961100 0.52892100 0.72535000 1 O O18 1 0.22478300 0.99031300 0.50378600 1 O O19 1 0.99961100 0.47107900 0.77465000 1 O O20 1 0.50038900 0.97107900 0.72535000 1 O O21 1 0.22478300 0.49031300 0.49621400 1 O O22 1 0.72073600 0.25762000 0.74708100 1 O O23 1 0.27521700 0.49031300 0.99621400 1 O O24 1 0.50038900 0.47107900 0.27465000 1 O O25 1 0.72478300 0.50968700 0.00378600 1 O O26 1 0.22073600 0.74238000 0.75291900 1 O O27 1 0.27521700 0.99031300 0.00378600 1 O O28 1 0.77521700 0.00968700 0.49621400 1 O O29 1 0.27926400 0.74238000 0.25291900 1 O O30 1 0.77521700 0.50968700 0.50378600 1 O O31 1 0.22073600 0.24238000 0.24708100 1 " 558227,mp-558227,False,0.0,-3.005612812238507,1999,"# generated using pymatgen data_K2RbMn2F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.40713072 _cell_length_b 11.40713072 _cell_length_c 11.40713072 _cell_angle_alpha 158.35611694 _cell_angle_beta 158.35611694 _cell_angle_gamma 30.79679587 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2RbMn2F7 _chemical_formula_sum 'K2 Rb1 Mn2 F7' _cell_volume 201.79344346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.31379500 0.31379500 0.00000000 1 K K1 1 0.68620500 0.68620500 0.00000000 1 Rb Rb2 1 0.50000000 0.50000000 0.00000000 1 Mn Mn3 1 0.90083000 0.90083000 0.00000000 1 Mn Mn4 1 0.09917000 0.09917000 0.00000000 1 F F5 1 0.40127300 0.90127300 0.50000000 1 F F6 1 0.90127300 0.40127300 0.50000000 1 F F7 1 0.19534300 0.19534300 0.00000000 1 F F8 1 0.80465700 0.80465700 0.00000000 1 F F9 1 0.00000000 0.00000000 0.00000000 1 F F10 1 0.09872700 0.59872700 0.50000000 1 F F11 1 0.59872700 0.09872700 0.50000000 1 " 23373,mp-23373,False,0.0,-2.2680713291666668,1999,"# generated using pymatgen data_BaZnCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31973200 _cell_length_b 9.73245500 _cell_length_c 10.14219700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnCl4 _chemical_formula_sum 'Ba4 Zn4 Cl16' _cell_volume 722.51958974 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.31811500 0.75000000 0.75000000 1 Ba Ba1 1 0.18188500 0.75000000 0.25000000 1 Ba Ba2 1 0.68188500 0.25000000 0.25000000 1 Ba Ba3 1 0.81811500 0.25000000 0.75000000 1 Zn Zn4 1 0.25000000 0.17450300 0.00000000 1 Zn Zn5 1 0.25000000 0.32549700 0.50000000 1 Zn Zn6 1 0.75000000 0.82549700 0.00000000 1 Zn Zn7 1 0.75000000 0.67450300 0.50000000 1 Cl Cl8 1 0.50614400 0.19250600 0.53439500 1 Cl Cl9 1 0.50614400 0.30749400 0.96560500 1 Cl Cl10 1 0.99385600 0.19250600 0.46560500 1 Cl Cl11 1 0.99385600 0.30749400 0.03439500 1 Cl Cl12 1 0.49385600 0.80749400 0.46560500 1 Cl Cl13 1 0.49385600 0.69250600 0.03439500 1 Cl Cl14 1 0.00614400 0.80749400 0.53439500 1 Cl Cl15 1 0.00614400 0.69250600 0.96560500 1 Cl Cl16 1 0.83526100 0.55206100 0.31722100 1 Cl Cl17 1 0.83526100 0.94793900 0.18277900 1 Cl Cl18 1 0.66473900 0.55206100 0.68277900 1 Cl Cl19 1 0.66473900 0.94793900 0.81722100 1 Cl Cl20 1 0.16473900 0.44793900 0.68277900 1 Cl Cl21 1 0.16473900 0.05206100 0.81722100 1 Cl Cl22 1 0.33526100 0.44793900 0.31722100 1 Cl Cl23 1 0.33526100 0.05206100 0.18277900 1 " 3084,mp-3084,False,0.0,-0.7550696882539669,1999,"# generated using pymatgen data_Sc2Ni12P7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97868226 _cell_length_b 8.97868226 _cell_length_c 3.59498400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000189 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2Ni12P7 _chemical_formula_sum 'Sc2 Ni12 P7' _cell_volume 250.98790336 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.66666700 0.33333300 0.50000000 1 Sc Sc1 1 0.33333300 0.66666700 0.00000000 1 Ni Ni2 1 0.38326100 0.43385600 0.50000000 1 Ni Ni3 1 0.05059500 0.61673900 0.50000000 1 Ni Ni4 1 0.21985900 0.09384300 0.50000000 1 Ni Ni5 1 0.87398400 0.78014100 0.50000000 1 Ni Ni6 1 0.90615700 0.12601600 0.50000000 1 Ni Ni7 1 0.72362700 0.87852700 0.00000000 1 Ni Ni8 1 0.12147300 0.84509900 0.00000000 1 Ni Ni9 1 0.15490100 0.27637300 0.00000000 1 Ni Ni10 1 0.93719600 0.37301500 0.00000000 1 Ni Ni11 1 0.62698500 0.56418200 0.00000000 1 Ni Ni12 1 0.43581800 0.06280400 0.00000000 1 Ni Ni13 1 0.56614400 0.94940500 0.50000000 1 P P14 1 0.00000000 0.00000000 0.00000000 1 P P15 1 0.41246100 0.29388100 0.00000000 1 P P16 1 0.58823500 0.70638800 0.50000000 1 P P17 1 0.29361200 0.88184700 0.50000000 1 P P18 1 0.11815300 0.41176500 0.50000000 1 P P19 1 0.70611900 0.11858000 0.00000000 1 P P20 1 0.88142000 0.58753900 0.00000000 1 " 19738,mp-19738,False,0.036654389581279645,-0.507974242643679,1999,"# generated using pymatgen data_ErMnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05984400 _cell_length_b 6.89999200 _cell_length_c 7.57484600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErMnSi _chemical_formula_sum 'Er4 Mn4 Si4' _cell_volume 212.19333626 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.01211700 0.81404900 1 Er Er1 1 0.75000000 0.98788300 0.18595100 1 Er Er2 1 0.25000000 0.51211700 0.68595100 1 Er Er3 1 0.75000000 0.48788300 0.31404900 1 Mn Mn4 1 0.75000000 0.86057600 0.55903100 1 Mn Mn5 1 0.25000000 0.13942400 0.44096900 1 Mn Mn6 1 0.75000000 0.36057600 0.94096900 1 Mn Mn7 1 0.25000000 0.63942400 0.05903100 1 Si Si8 1 0.25000000 0.28642900 0.11139400 1 Si Si9 1 0.75000000 0.71357100 0.88860600 1 Si Si10 1 0.25000000 0.78642900 0.38860600 1 Si Si11 1 0.75000000 0.21357100 0.61139400 1 " 18909,mp-18909,False,0.0,-2.5377746705128215,1999,"# generated using pymatgen data_BaNi2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.85254028 _cell_length_b 8.40549252 _cell_length_c 4.85253996 _cell_angle_alpha 89.99999662 _cell_angle_beta 59.99999832 _cell_angle_gamma 73.22267375 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNi2(PO4)2 _chemical_formula_sum 'Ba1 Ni2 P2 O8' _cell_volume 161.60692935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.33765600 0.49351600 0.83117200 1 Ni Ni2 1 0.66234400 0.50648400 0.16882800 1 P P3 1 0.85522500 0.71716200 0.57238700 1 P P4 1 0.14477500 0.28283800 0.42761300 1 O O5 1 0.72658800 0.91011800 0.63670600 1 O O6 1 0.27341200 0.08988200 0.36329400 1 O O7 1 0.80018000 0.34618200 0.75983300 1 O O8 1 0.09380600 0.34618200 0.14636200 1 O O9 1 0.41365100 0.34618200 0.43998800 1 O O10 1 0.19982000 0.65381800 0.24016700 1 O O11 1 0.90619400 0.65381800 0.85363800 1 O O12 1 0.58634900 0.65381800 0.56001200 1 " 23150,mp-23150,False,0.30389649096428606,-0.6727319748214293,1999,"# generated using pymatgen data_CS2NClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51225900 _cell_length_b 7.56041400 _cell_length_c 15.36043000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CS2NClO2 _chemical_formula_sum 'C4 S8 N4 Cl4 O8' _cell_volume 640.14530760 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.42294400 0.91971800 0.90469000 1 C C1 1 0.92294400 0.08028200 0.09531000 1 C C2 1 0.42294400 0.08028200 0.40469000 1 C C3 1 0.92294400 0.91971800 0.59531000 1 S S4 1 0.66013700 0.83543700 0.64640600 1 S S5 1 0.16013700 0.16456300 0.35359400 1 S S6 1 0.66013700 0.16456300 0.14640600 1 S S7 1 0.16013700 0.83543700 0.85359400 1 S S8 1 0.95025700 0.49709100 0.88395200 1 S S9 1 0.45025700 0.50290900 0.11604800 1 S S10 1 0.95025700 0.50290900 0.38395200 1 S S11 1 0.45025700 0.49709100 0.61604800 1 N N12 1 0.14328300 0.64055800 0.90218300 1 N N13 1 0.64328300 0.35944200 0.09781700 1 N N14 1 0.14328300 0.35944200 0.40218300 1 N N15 1 0.64328300 0.64055800 0.59781700 1 Cl Cl16 1 0.97478400 0.13206100 0.64191600 1 Cl Cl17 1 0.47478400 0.86793900 0.35808400 1 Cl Cl18 1 0.97478400 0.86793900 0.14191600 1 Cl Cl19 1 0.47478400 0.13206100 0.85808400 1 O O20 1 0.76072900 0.53284200 0.81884700 1 O O21 1 0.26072900 0.46715800 0.18115300 1 O O22 1 0.76072900 0.46715800 0.31884700 1 O O23 1 0.26072900 0.53284200 0.68115300 1 O O24 1 0.05046600 0.85415700 0.54090500 1 O O25 1 0.55046600 0.14584300 0.45909500 1 O O26 1 0.05046600 0.14584300 0.04090500 1 O O27 1 0.55046600 0.85415700 0.95909500 1 " 18390,mp-18390,False,0.044327106493062374,-2.45650950738889,1999,"# generated using pymatgen data_KV6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92736640 _cell_length_b 5.92736640 _cell_length_c 13.38760500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000451 _symmetry_Int_Tables_number 1 _chemical_formula_structural KV6O11 _chemical_formula_sum 'K2 V12 O22' _cell_volume 407.33999202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33333300 0.66666700 0.24838100 1 K K1 1 0.66666700 0.33333300 0.74838100 1 V V2 1 0.49959100 0.99918200 0.50063900 1 V V3 1 0.49959100 0.50040900 0.50063900 1 V V4 1 0.00081800 0.50040900 0.50063900 1 V V5 1 0.50040900 0.00081800 0.00063900 1 V V6 1 0.50040900 0.49959100 0.00063900 1 V V7 1 0.99918200 0.49959100 0.00063900 1 V V8 1 0.00000000 0.00000000 0.35498500 1 V V9 1 0.00000000 0.00000000 0.85498500 1 V V10 1 0.00000000 0.00000000 0.14584300 1 V V11 1 0.00000000 0.00000000 0.64584300 1 V V12 1 0.33333300 0.66666700 0.75368000 1 V V13 1 0.66666700 0.33333300 0.25368000 1 O O14 1 0.17287500 0.34575000 0.42319100 1 O O15 1 0.17287500 0.82712500 0.42319100 1 O O16 1 0.65425000 0.82712500 0.42319100 1 O O17 1 0.82712500 0.65425000 0.92319100 1 O O18 1 0.82712500 0.17287500 0.92319100 1 O O19 1 0.34575000 0.17287500 0.92319100 1 O O20 1 0.17212800 0.34425600 0.07663700 1 O O21 1 0.17212800 0.82787200 0.07663700 1 O O22 1 0.65574400 0.82787200 0.07663700 1 O O23 1 0.82787200 0.65574400 0.57663700 1 O O24 1 0.82787200 0.17212800 0.57663700 1 O O25 1 0.34425600 0.17212800 0.57663700 1 O O26 1 0.15188400 0.30376900 0.75066800 1 O O27 1 0.15188400 0.84811600 0.75066800 1 O O28 1 0.69623100 0.84811600 0.75066800 1 O O29 1 0.84811600 0.69623100 0.25066800 1 O O30 1 0.84811600 0.15188400 0.25066800 1 O O31 1 0.30376900 0.15188400 0.25066800 1 O O32 1 0.33333300 0.66666700 0.91237100 1 O O33 1 0.66666700 0.33333300 0.41237100 1 O O34 1 0.33333300 0.66666700 0.58794600 1 O O35 1 0.66666700 0.33333300 0.08794600 1 " 1179173,mp-1179173,False,0.060201953482144965,-0.5422234294047615,1999,"# generated using pymatgen data_Sr2H4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52058600 _cell_length_b 7.64964500 _cell_length_c 9.74596600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2H4Pd _chemical_formula_sum 'Sr8 H16 Pd4' _cell_volume 411.57724222 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.35003000 0.90848500 1 Sr Sr1 1 0.25000000 0.85003000 0.59151500 1 Sr Sr2 1 0.75000000 0.64997000 0.09151500 1 Sr Sr3 1 0.75000000 0.14997000 0.40848500 1 Sr Sr4 1 0.25000000 0.50887100 0.33126400 1 Sr Sr5 1 0.25000000 0.00887100 0.16873600 1 Sr Sr6 1 0.75000000 0.49112900 0.66873600 1 Sr Sr7 1 0.75000000 0.99112900 0.83126400 1 H H8 1 0.25000000 0.67530200 0.08884800 1 H H9 1 0.25000000 0.17530200 0.41115200 1 H H10 1 0.75000000 0.32469800 0.91115200 1 H H11 1 0.75000000 0.82469800 0.58884800 1 H H12 1 0.25000000 0.99215600 0.89947500 1 H H13 1 0.25000000 0.49215600 0.60052500 1 H H14 1 0.75000000 0.00784400 0.10052500 1 H H15 1 0.75000000 0.50784400 0.39947500 1 H H16 1 0.98454000 0.67630500 0.83988700 1 H H17 1 0.51546000 0.17630500 0.66011300 1 H H18 1 0.48454000 0.32369500 0.16011300 1 H H19 1 0.01546000 0.82369500 0.33988700 1 H H20 1 0.01546000 0.32369500 0.16011300 1 H H21 1 0.48454000 0.82369500 0.33988700 1 H H22 1 0.51546000 0.67630500 0.83988700 1 H H23 1 0.98454000 0.17630500 0.66011300 1 Pd Pd24 1 0.25000000 0.76055100 0.91585500 1 Pd Pd25 1 0.25000000 0.26055100 0.58414500 1 Pd Pd26 1 0.75000000 0.23944900 0.08414500 1 Pd Pd27 1 0.75000000 0.73944900 0.41585500 1 " 644332,mp-644332,False,0.001661275999998324,-3.0196870801862077,1999,"# generated using pymatgen data_KMnF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.54043400 _cell_length_b 6.01211000 _cell_length_c 6.04495373 _cell_angle_alpha 89.97188741 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMnF3 _chemical_formula_sum 'K4 Mn4 F12' _cell_volume 310.38432996 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.99567700 0.50413200 1 K K1 1 0.75000000 0.00432300 0.49586800 1 K K2 1 0.25000000 0.49698200 0.00784000 1 K K3 1 0.75000000 0.50301800 0.99216000 1 Mn Mn4 1 0.00000000 0.00000000 0.00000000 1 Mn Mn5 1 0.50000000 0.00000000 0.00000000 1 Mn Mn6 1 0.00000000 0.50000000 0.50000000 1 Mn Mn7 1 0.50000000 0.50000000 0.50000000 1 F F8 1 0.25000000 0.00313900 0.98890100 1 F F9 1 0.75000000 0.99686100 0.01109900 1 F F10 1 0.25000000 0.49878700 0.50269300 1 F F11 1 0.75000000 0.50121300 0.49730700 1 F F12 1 0.00650700 0.73565400 0.23617900 1 F F13 1 0.99349300 0.26434600 0.76382100 1 F F14 1 0.50650700 0.26434600 0.76382100 1 F F15 1 0.49349300 0.73565400 0.23617900 1 F F16 1 0.00270600 0.23518000 0.26421800 1 F F17 1 0.99729400 0.76482000 0.73578200 1 F F18 1 0.50270600 0.76482000 0.73578200 1 F F19 1 0.49729400 0.23518000 0.26421800 1 " 644307,mp-644307,False,0.0,-0.7023065728571437,1999,"# generated using pymatgen data_Ca(H2N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32860500 _cell_length_b 6.30853200 _cell_length_c 6.36035472 _cell_angle_alpha 70.60616590 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(H2N)2 _chemical_formula_sum 'Ca4 H16 N8' _cell_volume 277.37137680 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.37913300 0.99568800 0.75095200 1 Ca Ca1 1 0.87913300 0.50431200 0.24904800 1 Ca Ca2 1 0.62086700 0.00431200 0.24904800 1 Ca Ca3 1 0.12086700 0.49568800 0.75095200 1 H H4 1 0.02827700 0.87653900 0.93391300 1 H H5 1 0.52827700 0.62346100 0.06608700 1 H H6 1 0.97172300 0.12346100 0.06608700 1 H H7 1 0.47172300 0.37653900 0.93391300 1 H H8 1 0.18131900 0.75187900 0.11781900 1 H H9 1 0.68131900 0.74812100 0.88218100 1 H H10 1 0.81868100 0.24812100 0.88218100 1 H H11 1 0.31868100 0.25187900 0.11781900 1 H H12 1 0.22964500 0.33446500 0.37238600 1 H H13 1 0.72964500 0.16553500 0.62761400 1 H H14 1 0.77035500 0.66553500 0.62761400 1 H H15 1 0.27035500 0.83446500 0.37238600 1 H H16 1 0.08818800 0.12840600 0.46728600 1 H H17 1 0.58818800 0.37159400 0.53271400 1 H H18 1 0.91181200 0.87159400 0.53271400 1 H H19 1 0.41181200 0.62840600 0.46728600 1 N N20 1 0.11905600 0.74465400 0.97553000 1 N N21 1 0.61905600 0.75534600 0.02447000 1 N N22 1 0.88094400 0.25534600 0.02447000 1 N N23 1 0.38094400 0.24465400 0.97553000 1 N N24 1 0.13703200 0.26823200 0.49859200 1 N N25 1 0.63703200 0.23176800 0.50140800 1 N N26 1 0.86296800 0.73176800 0.50140800 1 N N27 1 0.36296800 0.76823200 0.49859200 1 " 29779,mp-29779,False,0.0,-0.8197576274999996,1999,"# generated using pymatgen data_Lu3Ni2Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45660891 _cell_length_b 5.45660891 _cell_length_c 13.83636700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.21553647 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Ni2Ge3 _chemical_formula_sum 'Lu6 Ni4 Ge6' _cell_volume 290.21030616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.58665400 0.41334600 0.60937300 1 Lu Lu1 1 0.41334600 0.58665400 0.39062700 1 Lu Lu2 1 0.41334600 0.58665400 0.10937300 1 Lu Lu3 1 0.58665400 0.41334600 0.89062700 1 Lu Lu4 1 0.13607800 0.86392200 0.25000000 1 Lu Lu5 1 0.86392200 0.13607800 0.75000000 1 Ni Ni6 1 0.29784500 0.70215500 0.60059500 1 Ni Ni7 1 0.70215500 0.29784500 0.39940500 1 Ni Ni8 1 0.70215500 0.29784500 0.10059500 1 Ni Ni9 1 0.29784500 0.70215500 0.89940500 1 Ge Ge10 1 0.87764700 0.12235300 0.53841100 1 Ge Ge11 1 0.12235300 0.87764700 0.46158900 1 Ge Ge12 1 0.16014600 0.83985400 0.75000000 1 Ge Ge13 1 0.83985400 0.16014600 0.25000000 1 Ge Ge14 1 0.87764700 0.12235300 0.96158900 1 Ge Ge15 1 0.12235300 0.87764700 0.03841100 1 " 644302,mp-644302,False,0.0020642203571421547,-1.4566907994850677,1999,"# generated using pymatgen data_NaHSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98687800 _cell_length_b 5.36075700 _cell_length_c 9.54488115 _cell_angle_alpha 67.88051616 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHSeO4 _chemical_formula_sum 'Na4 H4 Se4 O16' _cell_volume 378.59296803 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00017200 0.49954300 0.70378800 1 Na Na1 1 0.49982800 0.49954300 0.20378800 1 Na Na2 1 0.99982800 0.50045700 0.29621200 1 Na Na3 1 0.50017200 0.50045700 0.79621200 1 H H4 1 0.53804100 0.13384400 0.63215500 1 H H5 1 0.96195900 0.13384400 0.13215500 1 H H6 1 0.46195900 0.86615600 0.36784500 1 H H7 1 0.03804100 0.86615600 0.86784500 1 Se Se8 1 0.27455100 0.08628800 0.56176800 1 Se Se9 1 0.22544900 0.08628800 0.06176800 1 Se Se10 1 0.72544900 0.91371200 0.43823200 1 Se Se11 1 0.77455100 0.91371200 0.93823200 1 O O12 1 0.10778900 0.27297800 0.54933800 1 O O13 1 0.39221100 0.27297800 0.04933800 1 O O14 1 0.89221100 0.72702200 0.45066200 1 O O15 1 0.60778900 0.72702200 0.95066200 1 O O16 1 0.25379900 0.76862100 0.67809100 1 O O17 1 0.24620100 0.76862100 0.17809100 1 O O18 1 0.74620100 0.23137900 0.32190900 1 O O19 1 0.75379900 0.23137900 0.82190900 1 O O20 1 0.34329800 0.12032700 0.39108100 1 O O21 1 0.15670200 0.12032700 0.89108100 1 O O22 1 0.65670200 0.87967300 0.60891900 1 O O23 1 0.84329800 0.87967300 0.10891900 1 O O24 1 0.43205400 0.23373300 0.63861300 1 O O25 1 0.06794600 0.23373300 0.13861300 1 O O26 1 0.56794600 0.76626700 0.36138700 1 O O27 1 0.93205400 0.76626700 0.86138700 1 " 23100,mp-23100,False,0.0,-2.8923556298333337,1999,"# generated using pymatgen data_Sr2LuBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00731800 _cell_length_b 5.90670800 _cell_length_c 10.28366666 _cell_angle_alpha 54.84870749 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LuBiO6 _chemical_formula_sum 'Sr4 Lu2 Bi2 O12' _cell_volume 298.35504975 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.45910700 0.25940300 0.75024300 1 Sr Sr1 1 0.95910700 0.74059700 0.74975700 1 Sr Sr2 1 0.04089300 0.25940300 0.25024300 1 Sr Sr3 1 0.54089300 0.74059700 0.24975700 1 Lu Lu4 1 0.50000000 0.50000000 0.00000000 1 Lu Lu5 1 0.00000000 0.50000000 0.50000000 1 Bi Bi6 1 0.00000000 0.00000000 0.00000000 1 Bi Bi7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.70554000 0.66491300 0.54571900 1 O O9 1 0.20554000 0.33508700 0.95428100 1 O O10 1 0.29446000 0.33508700 0.45428100 1 O O11 1 0.79446000 0.66491300 0.04571900 1 O O12 1 0.21112900 0.75073300 0.54637700 1 O O13 1 0.71112900 0.24926700 0.95362300 1 O O14 1 0.78887100 0.24926700 0.45362300 1 O O15 1 0.28887100 0.75073300 0.04637700 1 O O16 1 0.02869100 0.15974600 0.75345200 1 O O17 1 0.52869100 0.84025400 0.74654800 1 O O18 1 0.97130900 0.84025400 0.24654800 1 O O19 1 0.47130900 0.15974600 0.25345200 1 " 643738,mp-643738,False,0.0,-0.4429020138888894,1999,"# generated using pymatgen data_Eu(MgH3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74196400 _cell_length_b 3.74196400 _cell_length_c 8.02695000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(MgH3)2 _chemical_formula_sum 'Eu1 Mg2 H6' _cell_volume 112.39571846 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.50000000 0.50000000 0.72382900 1 Mg Mg2 1 0.50000000 0.50000000 0.27617100 1 H H3 1 0.50000000 0.00000000 0.79044400 1 H H4 1 0.00000000 0.50000000 0.79044400 1 H H5 1 0.50000000 0.00000000 0.20955600 1 H H6 1 0.00000000 0.50000000 0.20955600 1 H H7 1 0.50000000 0.50000000 0.00000000 1 H H8 1 0.50000000 0.50000000 0.50000000 1 " 643062,mp-643062,False,0.0,-0.5746302949999998,1999,"# generated using pymatgen data_H4IN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16145700 _cell_length_b 6.16145700 _cell_length_c 4.40484600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H4IN _chemical_formula_sum 'H8 I2 N2' _cell_volume 167.22360177 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.50000000 0.36154300 0.13614700 1 H H1 1 0.50000000 0.63845700 0.13614700 1 H H2 1 0.00000000 0.86154300 0.86385300 1 H H3 1 0.00000000 0.13845700 0.86385300 1 H H4 1 0.36154300 0.50000000 0.86385300 1 H H5 1 0.63845700 0.50000000 0.86385300 1 H H6 1 0.86154300 0.00000000 0.13614700 1 H H7 1 0.13845700 0.00000000 0.13614700 1 I I8 1 0.50000000 0.00000000 0.45078300 1 I I9 1 0.00000000 0.50000000 0.54921700 1 N N10 1 0.50000000 0.50000000 0.00000000 1 N N11 1 0.00000000 0.00000000 0.00000000 1 " 558327,mp-558327,False,0.05070645354938641,-2.143884984002193,1999,"# generated using pymatgen data_Li2V2(SO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01328731 _cell_length_b 8.01328731 _cell_length_c 8.85351474 _cell_angle_alpha 68.34611274 _cell_angle_beta 68.34611274 _cell_angle_gamma 66.68716731 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2V2(SO4)3 _chemical_formula_sum 'Li4 V4 S6 O24' _cell_volume 468.40144134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.13020600 0.32504500 0.45234500 1 Li Li1 1 0.32504500 0.13020600 0.95234500 1 Li Li2 1 0.67495500 0.86979400 0.04765500 1 Li Li3 1 0.86979400 0.67495500 0.54765500 1 V V4 1 0.62841500 0.12804100 0.51552500 1 V V5 1 0.12804100 0.62841400 0.01552500 1 V V6 1 0.37158600 0.87195900 0.48447500 1 V V7 1 0.87195900 0.37158500 0.98447500 1 S S8 1 0.06264900 0.93735100 0.25000000 1 S S9 1 0.24811300 0.45737800 0.67965000 1 S S10 1 0.75188700 0.54262200 0.32035000 1 S S11 1 0.45737800 0.24811300 0.17965000 1 S S12 1 0.54262200 0.75188700 0.82035000 1 S S13 1 0.93735100 0.06264900 0.75000000 1 O O14 1 0.12188100 0.05326600 0.61749400 1 O O15 1 0.50487300 0.87707200 0.92410800 1 O O16 1 0.78563600 0.10171400 0.67545400 1 O O17 1 0.65415100 0.40176800 0.38062900 1 O O18 1 0.87707200 0.50487300 0.42410800 1 O O19 1 0.61886600 0.73758200 0.30799000 1 O O20 1 0.10171400 0.78563600 0.17545400 1 O O21 1 0.54494600 0.86706300 0.63797700 1 O O22 1 0.49512700 0.12292800 0.07589200 1 O O23 1 0.26241800 0.38113400 0.19201000 1 O O24 1 0.87811900 0.94673400 0.38250600 1 O O25 1 0.86706300 0.54494600 0.13797700 1 O O26 1 0.12292800 0.49512700 0.57589200 1 O O27 1 0.21436400 0.89828600 0.32454600 1 O O28 1 0.45505400 0.13293700 0.36202300 1 O O29 1 0.34584900 0.59823200 0.61937100 1 O O30 1 0.73758200 0.61886600 0.80799000 1 O O31 1 0.59823200 0.34584900 0.11937100 1 O O32 1 0.13293700 0.45505400 0.86202300 1 O O33 1 0.38113400 0.26241800 0.69201000 1 O O34 1 0.89828600 0.21436400 0.82454600 1 O O35 1 0.94673400 0.87811900 0.88250600 1 O O36 1 0.05326600 0.12188100 0.11749400 1 O O37 1 0.40176800 0.65415100 0.88062900 1 " 1102432,mp-1102432,False,0.05075268619318596,-1.0307644081818175,1999,"# generated using pymatgen data_Cu3AsO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25820400 _cell_length_b 5.37811694 _cell_length_c 5.64943100 _cell_angle_alpha 89.83851115 _cell_angle_beta 66.42014394 _cell_angle_gamma 89.70780513 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3AsO7 _chemical_formula_sum 'Cu3 As1 O7' _cell_volume 146.42008998 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.36099500 0.94497400 0.39003200 1 Cu Cu1 1 0.36528800 0.44100300 0.63124900 1 Cu Cu2 1 0.36440600 0.43983500 0.13065500 1 As As3 1 0.00055200 0.97803100 0.00044100 1 O O4 1 0.08508200 0.83443600 0.70571400 1 O O5 1 0.07333700 0.80924600 0.21587200 1 O O6 1 0.20656600 0.26847600 0.44339600 1 O O7 1 0.19319100 0.26244300 0.93982600 1 O O8 1 0.52220200 0.62676700 0.32523800 1 O O9 1 0.53916300 0.58501100 0.81546100 1 O O10 1 0.66141800 0.08567800 0.11201700 1 " 1201456,mp-1201456,False,0.5935636705555547,-1.404478123722222,1999,"# generated using pymatgen data_K2HfO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.53715440 _cell_length_b 10.53715440 _cell_length_c 5.78340900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.72686715 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2HfO6 _chemical_formula_sum 'K8 Hf4 O24' _cell_volume 634.70711967 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.39426100 0.60573900 0.33292000 1 K K1 1 0.60573900 0.39426100 0.66708000 1 K K2 1 0.89426100 0.10573900 0.66708000 1 K K3 1 0.10573900 0.89426100 0.33292000 1 K K4 1 0.61152200 0.88847800 0.00000000 1 K K5 1 0.88847800 0.61152200 0.00000000 1 K K6 1 0.38847800 0.11152200 0.00000000 1 K K7 1 0.11152100 0.38847900 0.00000000 1 Hf Hf8 1 0.25000000 0.75000000 0.84174100 1 Hf Hf9 1 0.75000000 0.25000000 0.15825900 1 Hf Hf10 1 0.75000000 0.75000000 0.50000000 1 Hf Hf11 1 0.25000000 0.25000000 0.50000000 1 O O12 1 0.36550400 0.86550400 0.60612800 1 O O13 1 0.86550400 0.36550400 0.39387200 1 O O14 1 0.63449600 0.13449600 0.39387200 1 O O15 1 0.13449600 0.63449600 0.60612800 1 O O16 1 0.35499900 0.85499900 0.08389400 1 O O17 1 0.85499900 0.35499900 0.91610600 1 O O18 1 0.64500100 0.14500100 0.91610600 1 O O19 1 0.14500100 0.64500100 0.08389400 1 O O20 1 0.37986500 0.62013500 0.82151300 1 O O21 1 0.62013500 0.37986500 0.17848700 1 O O22 1 0.87986500 0.12013500 0.17848700 1 O O23 1 0.12013500 0.87986500 0.82151300 1 O O24 1 0.62595100 0.65784300 0.74110300 1 O O25 1 0.65784300 0.62595100 0.25889700 1 O O26 1 0.84215700 0.87404900 0.25889700 1 O O27 1 0.87404900 0.84215700 0.74110300 1 O O28 1 0.37404900 0.34215700 0.25889700 1 O O29 1 0.34215700 0.37404900 0.74110300 1 O O30 1 0.15784300 0.12595100 0.74110300 1 O O31 1 0.12595100 0.15784300 0.25889700 1 O O32 1 0.87836300 0.62163700 0.50000000 1 O O33 1 0.62163700 0.87836300 0.50000000 1 O O34 1 0.12163700 0.37836300 0.50000000 1 O O35 1 0.37836300 0.12163700 0.50000000 1 " 630875,mp-630875,False,0.005199930000000741,-0.5162358427777778,1999,"# generated using pymatgen data_Ca2In4Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50697400 _cell_length_b 12.98678800 _cell_length_c 14.95548000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2In4Au3 _chemical_formula_sum 'Ca8 In16 Au12' _cell_volume 875.36093261 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.21312000 0.51950100 1 Ca Ca1 1 0.75000000 0.41578400 0.29098900 1 Ca Ca2 1 0.25000000 0.78687900 0.48049900 1 Ca Ca3 1 0.25000000 0.71312100 0.98049900 1 Ca Ca4 1 0.75000000 0.28688000 0.01950100 1 Ca Ca5 1 0.25000000 0.58421600 0.70901100 1 Ca Ca6 1 0.75000000 0.08421600 0.79098900 1 Ca Ca7 1 0.25000000 0.91578400 0.20901100 1 In In8 1 0.75000000 0.71634600 0.31948700 1 In In9 1 0.25000000 0.21634600 0.18051300 1 In In10 1 0.75000000 0.36944000 0.80418900 1 In In11 1 0.25000000 0.41330700 0.49541100 1 In In12 1 0.75000000 0.96022400 0.57114000 1 In In13 1 0.75000000 0.78365400 0.81948700 1 In In14 1 0.25000000 0.28365400 0.68051300 1 In In15 1 0.75000000 0.53977600 0.07114000 1 In In16 1 0.75000000 0.58669300 0.50458900 1 In In17 1 0.25000000 0.03977600 0.42886000 1 In In18 1 0.75000000 0.91330700 0.00458900 1 In In19 1 0.25000000 0.63056000 0.19581100 1 In In20 1 0.25000000 0.46022400 0.92886000 1 In In21 1 0.75000000 0.13056000 0.30418900 1 In In22 1 0.25000000 0.08669300 0.99541100 1 In In23 1 0.25000000 0.86944000 0.69581100 1 Au Au24 1 0.75000000 0.75391700 0.12914000 1 Au Au25 1 0.75000000 0.92004600 0.37441900 1 Au Au26 1 0.25000000 0.07995400 0.62558100 1 Au Au27 1 0.75000000 0.74608300 0.62914000 1 Au Au28 1 0.75000000 0.57995400 0.87441900 1 Au Au29 1 0.25000000 0.91751000 0.87786700 1 Au Au30 1 0.75000000 0.41751000 0.62213300 1 Au Au31 1 0.25000000 0.24608300 0.87086000 1 Au Au32 1 0.25000000 0.58249000 0.37786700 1 Au Au33 1 0.25000000 0.25391700 0.37086000 1 Au Au34 1 0.75000000 0.08249000 0.12213300 1 Au Au35 1 0.25000000 0.42004600 0.12558100 1 " 630862,mp-630862,False,0.0,-0.8942011104999998,1999,"# generated using pymatgen data_Yb2Pt2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72471600 _cell_length_b 7.72471600 _cell_length_c 7.52375500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Pt2Pb _chemical_formula_sum 'Yb8 Pt8 Pb4' _cell_volume 448.95176985 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.67471400 0.67471400 0.00000000 1 Yb Yb1 1 0.34333600 0.34333600 0.50000000 1 Yb Yb2 1 0.82528600 0.17471400 0.50000000 1 Yb Yb3 1 0.65666400 0.65666400 0.50000000 1 Yb Yb4 1 0.32528600 0.32528600 0.00000000 1 Yb Yb5 1 0.17471400 0.82528600 0.50000000 1 Yb Yb6 1 0.84333600 0.15666400 0.00000000 1 Yb Yb7 1 0.15666400 0.84333600 0.00000000 1 Pt Pt8 1 0.86862300 0.86862300 0.73286600 1 Pt Pt9 1 0.13137700 0.13137700 0.73286600 1 Pt Pt10 1 0.63137700 0.36862300 0.76713400 1 Pt Pt11 1 0.63137700 0.36862300 0.23286600 1 Pt Pt12 1 0.36862300 0.63137700 0.23286600 1 Pt Pt13 1 0.13137700 0.13137700 0.26713400 1 Pt Pt14 1 0.86862300 0.86862300 0.26713400 1 Pt Pt15 1 0.36862300 0.63137700 0.76713400 1 Pb Pb16 1 0.50000000 0.00000000 0.75000000 1 Pb Pb17 1 0.50000000 0.00000000 0.25000000 1 Pb Pb18 1 0.00000000 0.50000000 0.75000000 1 Pb Pb19 1 0.00000000 0.50000000 0.25000000 1 " 628549,mp-628549,False,0.20629245802654061,-2.17542899142857,1999,"# generated using pymatgen data_Pr(WO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84732400 _cell_length_b 7.46237300 _cell_length_c 10.23886400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(WO3)5 _chemical_formula_sum 'Pr1 W5 O15' _cell_volume 293.95949267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 W W1 1 0.50000000 0.75383500 0.31611200 1 W W2 1 0.50000000 0.24616500 0.31611200 1 W W3 1 0.50000000 0.75383500 0.68388800 1 W W4 1 0.50000000 0.24616500 0.68388800 1 W W5 1 0.50000000 0.50000000 0.00000000 1 O O6 1 0.00000000 0.23741300 0.31282800 1 O O7 1 0.50000000 0.00000000 0.76783200 1 O O8 1 0.00000000 0.76258700 0.68717200 1 O O9 1 0.50000000 0.50000000 0.65146100 1 O O10 1 0.50000000 0.00000000 0.23216800 1 O O11 1 0.50000000 0.69663600 0.12404100 1 O O12 1 0.00000000 0.50000000 0.00000000 1 O O13 1 0.50000000 0.69663600 0.87595900 1 O O14 1 0.50000000 0.19254600 0.50000000 1 O O15 1 0.00000000 0.23741300 0.68717200 1 O O16 1 0.50000000 0.30336400 0.12404100 1 O O17 1 0.50000000 0.80745400 0.50000000 1 O O18 1 0.50000000 0.50000000 0.34853900 1 O O19 1 0.50000000 0.30336400 0.87595900 1 O O20 1 0.00000000 0.76258700 0.31282800 1 " 627355,mp-627355,False,0.0,-1.11669942625,1999,"# generated using pymatgen data_CeGePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50163700 _cell_length_b 7.72528400 _cell_length_c 14.63115700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeGePt _chemical_formula_sum 'Ce8 Ge8 Pt8' _cell_volume 508.81932368 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.78884800 0.25316400 1 Ce Ce1 1 0.00000000 0.29250400 0.50000000 1 Ce Ce2 1 0.50000000 0.70290700 0.50000000 1 Ce Ce3 1 0.00000000 0.29709300 0.00000000 1 Ce Ce4 1 0.00000000 0.21115200 0.24683600 1 Ce Ce5 1 0.00000000 0.21115200 0.75316400 1 Ce Ce6 1 0.50000000 0.70749600 0.00000000 1 Ce Ce7 1 0.50000000 0.78884800 0.74683600 1 Ge Ge8 1 0.00000000 0.91165600 0.40480200 1 Ge Ge9 1 0.00000000 0.58892900 0.14930900 1 Ge Ge10 1 0.50000000 0.41107100 0.64930900 1 Ge Ge11 1 0.00000000 0.58892900 0.85069100 1 Ge Ge12 1 0.50000000 0.41107100 0.35069100 1 Ge Ge13 1 0.00000000 0.91165600 0.59519800 1 Ge Ge14 1 0.50000000 0.08834400 0.90480200 1 Ge Ge15 1 0.50000000 0.08834400 0.09519800 1 Pt Pt16 1 0.00000000 0.92077700 0.89053600 1 Pt Pt17 1 0.00000000 0.92077700 0.10946400 1 Pt Pt18 1 0.50000000 0.41564200 0.14879900 1 Pt Pt19 1 0.00000000 0.58435800 0.64879900 1 Pt Pt20 1 0.50000000 0.41564200 0.85120100 1 Pt Pt21 1 0.50000000 0.07922300 0.60946400 1 Pt Pt22 1 0.50000000 0.07922300 0.39053600 1 Pt Pt23 1 0.00000000 0.58435800 0.35120100 1 " 625548,mp-625548,False,0.01080803400000896,-1.310220948,1999,"# generated using pymatgen data_Cd(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58712579 _cell_length_b 3.58712579 _cell_length_c 4.69446900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999613 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd(HO)2 _chemical_formula_sum 'Cd1 H2 O2' _cell_volume 52.31308560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.66666700 0.33333300 0.55472800 1 H H2 1 0.33333300 0.66666700 0.44527200 1 O O3 1 0.66666700 0.33333300 0.76309100 1 O O4 1 0.33333300 0.66666700 0.23690900 1 " 624928,mp-624928,False,0.017097575234373608,-0.8865924859999996,1999,"# generated using pymatgen data_KEu(CuTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43858400 _cell_length_b 4.43858400 _cell_length_c 11.37016900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEu(CuTe2)2 _chemical_formula_sum 'K1 Eu1 Cu2 Te4' _cell_volume 224.00401698 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50693800 1 Eu Eu1 1 0.00000000 0.00000000 0.99585700 1 Cu Cu2 1 0.00000000 0.50000000 0.23815500 1 Cu Cu3 1 0.50000000 0.00000000 0.23815500 1 Te Te4 1 0.00000000 0.00000000 0.36566200 1 Te Te5 1 0.00000000 0.50000000 0.76999900 1 Te Te6 1 0.50000000 0.50000000 0.09243500 1 Te Te7 1 0.50000000 0.00000000 0.76999900 1 " 624909,mp-624909,False,0.05253082782739149,-2.772925593125,1999,"# generated using pymatgen data_LaNb2CuBrO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94674500 _cell_length_b 3.94674500 _cell_length_c 11.81499800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb2CuBrO7 _chemical_formula_sum 'La1 Nb2 Cu1 Br1 O7' _cell_volume 184.03981471 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.80869400 1 Nb Nb2 1 0.00000000 0.00000000 0.19130600 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 Br Br4 1 0.50000000 0.50000000 0.50000000 1 O O5 1 0.50000000 0.00000000 0.15524400 1 O O6 1 0.00000000 0.50000000 0.15524400 1 O O7 1 0.00000000 0.00000000 0.34397200 1 O O8 1 0.00000000 0.50000000 0.84475600 1 O O9 1 0.50000000 0.00000000 0.84475600 1 O O10 1 0.00000000 0.00000000 0.65602800 1 O O11 1 0.00000000 0.00000000 0.00000000 1 " 624769,mp-624769,False,0.001153759545513111,-2.409374767878788,1999,"# generated using pymatgen data_P2WO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24558900 _cell_length_b 6.72504600 _cell_length_c 16.93205500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2WO8 _chemical_formula_sum 'P8 W4 O32' _cell_volume 597.30918044 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.75000000 0.20955500 0.83193300 1 P P1 1 0.75000000 0.90532100 0.42165700 1 P P2 1 0.75000000 0.29044500 0.33193300 1 P P3 1 0.75000000 0.59467900 0.92165700 1 P P4 1 0.25000000 0.79044500 0.16806700 1 P P5 1 0.25000000 0.40532100 0.07834300 1 P P6 1 0.25000000 0.09467900 0.57834300 1 P P7 1 0.25000000 0.70955500 0.66806700 1 W W8 1 0.25000000 0.62238600 0.37102400 1 W W9 1 0.75000000 0.37761400 0.62897600 1 W W10 1 0.75000000 0.12238600 0.12897600 1 W W11 1 0.25000000 0.87761400 0.87102400 1 O O12 1 0.75000000 0.32161100 0.75511500 1 O O13 1 0.25000000 0.36447200 0.99325100 1 O O14 1 0.51577000 0.82597900 0.37204300 1 O O15 1 0.25000000 0.13552800 0.49325100 1 O O16 1 0.01198500 0.57879500 0.65786500 1 O O17 1 0.75000000 0.36020600 0.90359800 1 O O18 1 0.98801500 0.07879500 0.84213500 1 O O19 1 0.25000000 0.92484000 0.97102600 1 O O20 1 0.25000000 0.82161100 0.74488500 1 O O21 1 0.48423000 0.32597900 0.12795700 1 O O22 1 0.25000000 0.57516000 0.47102600 1 O O23 1 0.25000000 0.67838900 0.24488500 1 O O24 1 0.01577000 0.17402100 0.62795700 1 O O25 1 0.75000000 0.13979400 0.40359800 1 O O26 1 0.75000000 0.42484000 0.52897400 1 O O27 1 0.48801500 0.57879500 0.65786500 1 O O28 1 0.98423000 0.67402100 0.87204300 1 O O29 1 0.98423000 0.82597900 0.37204300 1 O O30 1 0.25000000 0.63979400 0.09640200 1 O O31 1 0.48423000 0.17402100 0.62795700 1 O O32 1 0.51198500 0.07879500 0.84213500 1 O O33 1 0.51198500 0.42120500 0.34213500 1 O O34 1 0.25000000 0.86020600 0.59640200 1 O O35 1 0.75000000 0.63552800 0.00674900 1 O O36 1 0.75000000 0.07516000 0.02897400 1 O O37 1 0.98801500 0.42120500 0.34213500 1 O O38 1 0.48801500 0.92120500 0.15786500 1 O O39 1 0.75000000 0.17838900 0.25511500 1 O O40 1 0.75000000 0.86447200 0.50674900 1 O O41 1 0.51577000 0.67402100 0.87204300 1 O O42 1 0.01577000 0.32597900 0.12795700 1 O O43 1 0.01198500 0.92120500 0.15786500 1 " 624691,mp-624691,False,0.011444262999999566,-1.7338867758333336,1999,"# generated using pymatgen data_VAgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29770221 _cell_length_b 7.29770221 _cell_length_c 5.60195675 _cell_angle_alpha 82.89048912 _cell_angle_beta 82.89048912 _cell_angle_gamma 86.78467741 _symmetry_Int_Tables_number 1 _chemical_formula_structural VAgO3 _chemical_formula_sum 'V4 Ag4 O12' _cell_volume 293.51845214 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.71482900 0.88711000 0.28549400 1 V V1 1 0.88711000 0.71482900 0.78549400 1 V V2 1 0.28517100 0.11289000 0.71450600 1 V V3 1 0.11289000 0.28517100 0.21450600 1 Ag Ag4 1 0.21869300 0.78130700 0.25000000 1 Ag Ag5 1 0.41076200 0.58923800 0.75000000 1 Ag Ag6 1 0.58923800 0.41076200 0.25000000 1 Ag Ag7 1 0.78130700 0.21869300 0.75000000 1 O O8 1 0.90464900 0.36217900 0.33511100 1 O O9 1 0.19747000 0.09631800 0.42606300 1 O O10 1 0.80253000 0.90368200 0.57393700 1 O O11 1 0.09631800 0.19747000 0.92606300 1 O O12 1 0.54238700 0.73349500 0.32971800 1 O O13 1 0.45761300 0.26650500 0.67028200 1 O O14 1 0.73349500 0.54238700 0.82971800 1 O O15 1 0.09535100 0.63782100 0.66488900 1 O O16 1 0.26650500 0.45761300 0.17028200 1 O O17 1 0.63782100 0.09535100 0.16488900 1 O O18 1 0.90368200 0.80253000 0.07393700 1 O O19 1 0.36217900 0.90464900 0.83511100 1 " 2958,mp-2958,False,0.0,-0.4468422876666665,1999,"# generated using pymatgen data_Dy(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35165000 _cell_length_b 5.35165000 _cell_length_c 3.57096300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(BC)2 _chemical_formula_sum 'Dy2 B4 C4' _cell_volume 102.27294354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.50000000 0.00000000 1 Dy Dy1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13680000 0.63680000 0.50000000 1 B B3 1 0.63680000 0.86320000 0.50000000 1 B B4 1 0.86320000 0.36320000 0.50000000 1 B B5 1 0.36320000 0.13680000 0.50000000 1 C C6 1 0.83821100 0.66178900 0.50000000 1 C C7 1 0.33821100 0.83821100 0.50000000 1 C C8 1 0.66178900 0.16178900 0.50000000 1 C C9 1 0.16178900 0.33821100 0.50000000 1 " 1201284,mp-1201284,False,0.19944744797222125,-1.878337322479166,1999,"# generated using pymatgen data_YNiSO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03430800 _cell_length_b 6.23030200 _cell_length_c 14.19130600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiSO7 _chemical_formula_sum 'Y4 Ni4 S4 O28' _cell_volume 533.53011325 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.72416900 0.20561600 0.08633200 1 Y Y1 1 0.27583100 0.70561600 0.41366800 1 Y Y2 1 0.77583100 0.79438400 0.58633200 1 Y Y3 1 0.22416900 0.29438400 0.91366800 1 Ni Ni4 1 0.47087800 0.75196300 0.99873900 1 Ni Ni5 1 0.52912200 0.25196300 0.50126100 1 Ni Ni6 1 0.02912200 0.24803700 0.49873900 1 Ni Ni7 1 0.97087800 0.74803700 0.00126100 1 S S8 1 0.21905300 0.97669300 0.18266900 1 S S9 1 0.78094700 0.47669300 0.31733100 1 S S10 1 0.28094700 0.02330700 0.68266900 1 S S11 1 0.71905300 0.52330700 0.81733100 1 O O12 1 0.29549800 0.90575100 0.27586500 1 O O13 1 0.70450200 0.40575100 0.22413500 1 O O14 1 0.20450200 0.09424900 0.77586500 1 O O15 1 0.79549800 0.59424900 0.72413500 1 O O16 1 0.37558100 0.14384800 0.14840300 1 O O17 1 0.62441900 0.64384800 0.35159700 1 O O18 1 0.12441900 0.85615200 0.64840300 1 O O19 1 0.87558100 0.35615200 0.85159700 1 O O20 1 0.22156000 0.79076200 0.11406700 1 O O21 1 0.77844000 0.29076200 0.38593300 1 O O22 1 0.27844000 0.20923800 0.61406700 1 O O23 1 0.72156000 0.70923800 0.88593300 1 O O24 1 0.99399400 0.06751500 0.18859400 1 O O25 1 0.00600600 0.56751500 0.31140600 1 O O26 1 0.50600600 0.93248500 0.68859400 1 O O27 1 0.49399400 0.43248500 0.81140600 1 O O28 1 0.71800400 0.81155400 0.07021500 1 O O29 1 0.28199600 0.31155400 0.42978500 1 O O30 1 0.78199600 0.18844600 0.57021500 1 O O31 1 0.21800400 0.68844600 0.92978500 1 O O32 1 0.48630000 0.46182600 0.01579200 1 O O33 1 0.51370000 0.96182600 0.48420800 1 O O34 1 0.01370000 0.53817400 0.51579200 1 O O35 1 0.98630000 0.03817400 0.98420800 1 O O36 1 0.46921900 0.04205700 0.97538200 1 O O37 1 0.53078100 0.54205700 0.52461800 1 O O38 1 0.03078100 0.95794300 0.47538200 1 O O39 1 0.96921900 0.45794300 0.02461800 1 " 21258,mp-21258,False,0.0,-0.6168644924999995,1999,"# generated using pymatgen data_EuIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78640594 _cell_length_b 5.78640594 _cell_length_c 7.93599500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.40047100 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuIn2Pd _chemical_formula_sum 'Eu2 In4 Pd2' _cell_volume 193.06166997 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.06446800 0.93553200 0.25000000 1 Eu Eu1 1 0.93553200 0.06446800 0.75000000 1 In In2 1 0.64653900 0.35346100 0.55308800 1 In In3 1 0.35346100 0.64653900 0.44691200 1 In In4 1 0.64653900 0.35346100 0.94691200 1 In In5 1 0.35346100 0.64653900 0.05308800 1 Pd Pd6 1 0.21808400 0.78191600 0.75000000 1 Pd Pd7 1 0.78191600 0.21808400 0.25000000 1 " 1102131,mp-1102131,False,0.0,-0.44065228444444493,1999,"# generated using pymatgen data_Sr2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95511600 _cell_length_b 8.32257800 _cell_length_c 9.82003100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Pd _chemical_formula_sum 'Sr8 Pd4' _cell_volume 404.97159142 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.64399300 0.07355100 1 Sr Sr1 1 0.75000000 0.14399300 0.42644900 1 Sr Sr2 1 0.25000000 0.35600700 0.92644900 1 Sr Sr3 1 0.25000000 0.85600700 0.57355100 1 Sr Sr4 1 0.75000000 0.52105800 0.66297400 1 Sr Sr5 1 0.75000000 0.02105800 0.83702600 1 Sr Sr6 1 0.25000000 0.47894200 0.33702600 1 Sr Sr7 1 0.25000000 0.97894200 0.16297400 1 Pd Pd8 1 0.75000000 0.25337700 0.11040400 1 Pd Pd9 1 0.75000000 0.75337700 0.38959600 1 Pd Pd10 1 0.25000000 0.74662300 0.88959600 1 Pd Pd11 1 0.25000000 0.24662300 0.61040400 1 " 31014,mp-31014,False,0.0,-0.969424301854167,1999,"# generated using pymatgen data_ZrP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.92753810 _cell_length_b 15.80628424 _cell_length_c 8.85947995 _cell_angle_alpha 81.41924978 _cell_angle_beta 67.41481478 _cell_angle_gamma 31.16593544 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrP2S7 _chemical_formula_sum 'Zr4 P8 S28' _cell_volume 1049.78918800 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.88818700 0.88818700 0.11181300 1 Zr Zr1 1 0.36181300 0.36181300 0.13818700 1 Zr Zr2 1 0.11181300 0.11181300 0.88818700 1 Zr Zr3 1 0.13818700 0.13818700 0.36181300 1 P P4 1 0.74947400 0.13503700 0.87006300 1 P P5 1 0.13503700 0.74947400 0.24542600 1 P P6 1 0.50052600 0.11496300 0.37993700 1 P P7 1 0.11496300 0.50052600 0.00457400 1 P P8 1 0.37993700 0.00457400 0.50052600 1 P P9 1 0.00457400 0.37993700 0.11496300 1 P P10 1 0.87006300 0.24542600 0.74947400 1 P P11 1 0.24542600 0.87006300 0.13503700 1 S S12 1 0.72967300 0.27032700 0.72967300 1 S S13 1 0.10871900 0.24555600 0.64458200 1 S S14 1 0.00444400 0.14128100 0.24885600 1 S S15 1 0.14128100 0.00444400 0.60541800 1 S S16 1 0.95552500 0.43773200 0.35810000 1 S S17 1 0.43773200 0.95552500 0.24864300 1 S S18 1 0.29447500 0.81226800 0.89190000 1 S S19 1 0.81226800 0.29447500 0.00135700 1 S S20 1 0.84238700 0.44699800 0.09175500 1 S S21 1 0.24555600 0.10871900 0.00114400 1 S S22 1 0.40761300 0.80300200 0.15824500 1 S S23 1 0.80300200 0.40761300 0.63114000 1 S S24 1 0.09175500 0.61886000 0.84238700 1 S S25 1 0.61886000 0.09175500 0.44699800 1 S S26 1 0.15824500 0.63114000 0.40761300 1 S S27 1 0.63114000 0.15824500 0.80300200 1 S S28 1 0.35810000 0.24864300 0.95552500 1 S S29 1 0.24864300 0.35810000 0.43773200 1 S S30 1 0.89190000 0.00135700 0.29447500 1 S S31 1 0.00135700 0.89190000 0.81226800 1 S S32 1 0.00114400 0.64458200 0.24555600 1 S S33 1 0.64458200 0.00114400 0.10871900 1 S S34 1 0.24885600 0.60541800 0.00444400 1 S S35 1 0.60541800 0.24885600 0.14128100 1 S S36 1 0.52032700 0.97967300 0.52032700 1 S S37 1 0.97967300 0.52032700 0.97967300 1 S S38 1 0.44699800 0.84238700 0.61886000 1 S S39 1 0.27032700 0.72967300 0.27032700 1 " 558712,mp-558712,False,0.004223702499999149,-0.9165481263888887,1999,"# generated using pymatgen data_Ag2BiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13507400 _cell_length_b 6.33245100 _cell_length_c 9.84926200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2BiO3 _chemical_formula_sum 'Ag8 Bi4 O12' _cell_volume 382.64437520 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.72229400 0.75000000 0.25000000 1 Ag Ag1 1 0.50000000 0.00000000 0.50000000 1 Ag Ag2 1 0.22229400 0.75000000 0.75000000 1 Ag Ag3 1 0.77770600 0.25000000 0.25000000 1 Ag Ag4 1 0.00000000 0.00000000 0.50000000 1 Ag Ag5 1 0.27770600 0.25000000 0.75000000 1 Ag Ag6 1 0.00000000 0.50000000 0.00000000 1 Ag Ag7 1 0.50000000 0.50000000 0.00000000 1 Bi Bi8 1 0.25000000 0.50000000 0.39592800 1 Bi Bi9 1 0.75000000 0.50000000 0.60407200 1 Bi Bi10 1 0.75000000 0.00000000 0.89592800 1 Bi Bi11 1 0.25000000 0.00000000 0.10407200 1 O O12 1 0.43510500 0.68258100 0.56198400 1 O O13 1 0.56489500 0.18258100 0.06198400 1 O O14 1 0.93510500 0.81741900 0.06198400 1 O O15 1 0.43510500 0.81741900 0.93801600 1 O O16 1 0.93510500 0.68258100 0.43801600 1 O O17 1 0.35482500 0.75000000 0.25000000 1 O O18 1 0.06489500 0.18258100 0.93801600 1 O O19 1 0.14517500 0.25000000 0.25000000 1 O O20 1 0.64517500 0.25000000 0.75000000 1 O O21 1 0.56489500 0.31741900 0.43801600 1 O O22 1 0.85482500 0.75000000 0.75000000 1 O O23 1 0.06489500 0.31741900 0.56198400 1 " 11959,mp-11959,False,0.0,-0.6542506824999998,1999,"# generated using pymatgen data_CaSn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89175701 _cell_length_b 5.89175701 _cell_length_c 7.63432500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.44291930 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn2Rh _chemical_formula_sum 'Ca2 Sn4 Rh2' _cell_volume 182.61144015 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.93363300 0.06636700 0.75000000 1 Ca Ca1 1 0.06636700 0.93363300 0.25000000 1 Sn Sn2 1 0.64488100 0.35511900 0.95293600 1 Sn Sn3 1 0.35511900 0.64488100 0.04706400 1 Sn Sn4 1 0.35511900 0.64488100 0.45293600 1 Sn Sn5 1 0.64488100 0.35511900 0.54706400 1 Rh Rh6 1 0.21123000 0.78877000 0.75000000 1 Rh Rh7 1 0.78877000 0.21123000 0.25000000 1 " 11958,mp-11958,False,0.0,-0.6663131699999996,1999,"# generated using pymatgen data_CaSn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06306355 _cell_length_b 6.06306355 _cell_length_c 7.58214700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.84243154 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn2Pd _chemical_formula_sum 'Ca2 Sn4 Pd2' _cell_volume 190.65009645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.93056000 0.06944000 0.75000000 1 Ca Ca1 1 0.06944000 0.93056000 0.25000000 1 Sn Sn2 1 0.64166200 0.35833800 0.95526300 1 Sn Sn3 1 0.35833800 0.64166200 0.04473700 1 Sn Sn4 1 0.35833800 0.64166200 0.45526300 1 Sn Sn5 1 0.64166200 0.35833800 0.54473700 1 Pd Pd6 1 0.20449900 0.79550100 0.75000000 1 Pd Pd7 1 0.79550100 0.20449900 0.25000000 1 " 11957,mp-11957,False,0.0,-0.5768004424999997,1999,"# generated using pymatgen data_CaSn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88350506 _cell_length_b 5.88350506 _cell_length_c 7.66668000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.60752361 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn2Ir _chemical_formula_sum 'Ca2 Sn4 Ir2' _cell_volume 182.31875222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.93222800 0.06777200 0.75000000 1 Ca Ca1 1 0.06777200 0.93222800 0.25000000 1 Sn Sn2 1 0.64424700 0.35575300 0.95346000 1 Sn Sn3 1 0.64424700 0.35575300 0.54654000 1 Sn Sn4 1 0.35575300 0.64424700 0.04654000 1 Sn Sn5 1 0.35575300 0.64424700 0.45346000 1 Ir Ir6 1 0.21227400 0.78772600 0.75000000 1 Ir Ir7 1 0.78772600 0.21227400 0.25000000 1 " 11953,mp-11953,False,0.0,-0.09323794743055552,1999,"# generated using pymatgen data_RbHg11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.45085100 _cell_length_b 10.45085100 _cell_length_c 10.45085100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbHg11 _chemical_formula_sum 'Rb3 Hg33' _cell_volume 1141.44494169 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.50000000 1 Rb Rb1 1 0.50000000 0.00000000 0.00000000 1 Rb Rb2 1 0.00000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.50000000 0.50000000 1 Hg Hg4 1 0.15302800 0.15302800 0.15302800 1 Hg Hg5 1 0.15302800 0.84697200 0.15302800 1 Hg Hg6 1 0.15302800 0.15302800 0.84697200 1 Hg Hg7 1 0.84697200 0.15302800 0.15302800 1 Hg Hg8 1 0.84697200 0.84697200 0.15302800 1 Hg Hg9 1 0.15302800 0.84697200 0.84697200 1 Hg Hg10 1 0.84697200 0.15302800 0.84697200 1 Hg Hg11 1 0.84697200 0.84697200 0.84697200 1 Hg Hg12 1 0.26872500 0.50000000 0.26872500 1 Hg Hg13 1 0.26872500 0.73127500 0.50000000 1 Hg Hg14 1 0.26872500 0.26872500 0.50000000 1 Hg Hg15 1 0.26872500 0.50000000 0.73127500 1 Hg Hg16 1 0.73127500 0.50000000 0.26872500 1 Hg Hg17 1 0.50000000 0.26872500 0.26872500 1 Hg Hg18 1 0.50000000 0.73127500 0.26872500 1 Hg Hg19 1 0.50000000 0.26872500 0.73127500 1 Hg Hg20 1 0.73127500 0.73127500 0.50000000 1 Hg Hg21 1 0.73127500 0.26872500 0.50000000 1 Hg Hg22 1 0.50000000 0.73127500 0.73127500 1 Hg Hg23 1 0.73127500 0.50000000 0.73127500 1 Hg Hg24 1 0.34556300 0.34556300 0.00000000 1 Hg Hg25 1 0.34556300 0.00000000 0.34556300 1 Hg Hg26 1 0.34556300 0.00000000 0.65443700 1 Hg Hg27 1 0.00000000 0.34556300 0.65443700 1 Hg Hg28 1 0.00000000 0.34556300 0.34556300 1 Hg Hg29 1 0.65443700 0.34556300 0.00000000 1 Hg Hg30 1 0.34556300 0.65443700 0.00000000 1 Hg Hg31 1 0.65443700 0.00000000 0.34556300 1 Hg Hg32 1 0.00000000 0.65443700 0.65443700 1 Hg Hg33 1 0.65443700 0.00000000 0.65443700 1 Hg Hg34 1 0.00000000 0.65443700 0.34556300 1 Hg Hg35 1 0.65443700 0.65443700 0.00000000 1 " 11952,mp-11952,False,0.006896747361111066,-0.08232614122222219,1999,"# generated using pymatgen data_KHg11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.37887100 _cell_length_b 10.37887100 _cell_length_c 10.37887100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHg11 _chemical_formula_sum 'K3 Hg33' _cell_volume 1118.02198141 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.00000000 1 K K1 1 0.00000000 0.00000000 0.50000000 1 K K2 1 0.50000000 0.00000000 0.00000000 1 Hg Hg3 1 0.15282800 0.15282800 0.84717200 1 Hg Hg4 1 0.84717200 0.15282800 0.15282800 1 Hg Hg5 1 0.84717200 0.84717200 0.15282800 1 Hg Hg6 1 0.15282800 0.84717200 0.84717200 1 Hg Hg7 1 0.84717200 0.15282800 0.84717200 1 Hg Hg8 1 0.84717200 0.84717200 0.84717200 1 Hg Hg9 1 0.34498800 0.34498800 0.00000000 1 Hg Hg10 1 0.34498800 0.00000000 0.34498800 1 Hg Hg11 1 0.34498800 0.00000000 0.65501200 1 Hg Hg12 1 0.00000000 0.34498800 0.65501200 1 Hg Hg13 1 0.00000000 0.34498800 0.34498800 1 Hg Hg14 1 0.65501200 0.34498800 0.00000000 1 Hg Hg15 1 0.34498800 0.65501200 0.00000000 1 Hg Hg16 1 0.65501200 0.00000000 0.34498800 1 Hg Hg17 1 0.00000000 0.65501200 0.65501200 1 Hg Hg18 1 0.65501200 0.00000000 0.65501200 1 Hg Hg19 1 0.00000000 0.65501200 0.34498800 1 Hg Hg20 1 0.65501200 0.65501200 0.00000000 1 Hg Hg21 1 0.26753700 0.26753700 0.50000000 1 Hg Hg22 1 0.26753700 0.50000000 0.26753700 1 Hg Hg23 1 0.26753700 0.50000000 0.73246300 1 Hg Hg24 1 0.50000000 0.26753700 0.73246300 1 Hg Hg25 1 0.50000000 0.26753700 0.26753700 1 Hg Hg26 1 0.73246300 0.26753700 0.50000000 1 Hg Hg27 1 0.26753700 0.73246300 0.50000000 1 Hg Hg28 1 0.73246300 0.50000000 0.26753700 1 Hg Hg29 1 0.50000000 0.73246300 0.73246300 1 Hg Hg30 1 0.73246300 0.50000000 0.73246300 1 Hg Hg31 1 0.50000000 0.73246300 0.26753700 1 Hg Hg32 1 0.73246300 0.73246300 0.50000000 1 Hg Hg33 1 0.15282800 0.84717200 0.15282800 1 Hg Hg34 1 0.15282800 0.15282800 0.15282800 1 Hg Hg35 1 0.50000000 0.50000000 0.50000000 1 " 12695,mp-12695,False,0.00343155958333341,-0.16257563083333318,1999,"# generated using pymatgen data_CaMg2Ni9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33616445 _cell_length_b 8.33616445 _cell_length_c 8.33616420 _cell_angle_alpha 33.83863101 _cell_angle_beta 33.83863101 _cell_angle_gamma 33.83863001 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMg2Ni9 _chemical_formula_sum 'Ca1 Mg2 Ni9' _cell_volume 160.07697429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.85669300 0.85669300 0.85669300 1 Mg Mg2 1 0.14330700 0.14330700 0.14330700 1 Ni Ni3 1 0.08197600 0.58597000 0.58597000 1 Ni Ni4 1 0.58597000 0.58597000 0.08197600 1 Ni Ni5 1 0.58597000 0.08197600 0.58597000 1 Ni Ni6 1 0.41403000 0.91802400 0.41403000 1 Ni Ni7 1 0.91802400 0.41403000 0.41403000 1 Ni Ni8 1 0.41403000 0.41403000 0.91802400 1 Ni Ni9 1 0.50000000 0.50000000 0.50000000 1 Ni Ni10 1 0.66655200 0.66655200 0.66655200 1 Ni Ni11 1 0.33344800 0.33344800 0.33344800 1 " 1202149,mp-1202149,False,0.1052802324342057,-0.9442618799780695,1999,"# generated using pymatgen data_Ag2H6PdS2(NO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92228600 _cell_length_b 7.29610085 _cell_length_c 10.76924709 _cell_angle_alpha 108.38823453 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2H6PdS2(NO3)2 _chemical_formula_sum 'Ag4 H12 Pd2 S4 N4 O12' _cell_volume 441.57519547 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.26205600 0.55806300 0.35120100 1 Ag Ag1 1 0.76205600 0.44193700 0.14879900 1 Ag Ag2 1 0.73794400 0.44193700 0.64879900 1 Ag Ag3 1 0.23794400 0.55806300 0.85120100 1 H H4 1 0.80669400 0.15054900 0.38766700 1 H H5 1 0.30669400 0.84945100 0.11233300 1 H H6 1 0.19330600 0.84945100 0.61233300 1 H H7 1 0.69330600 0.15054900 0.88766700 1 H H8 1 0.67297300 0.97638100 0.27221200 1 H H9 1 0.17297300 0.02361900 0.22778800 1 H H10 1 0.32702700 0.02361900 0.72778800 1 H H11 1 0.82702700 0.97638100 0.77221200 1 H H12 1 0.55540700 0.19341500 0.33146500 1 H H13 1 0.05540700 0.80658500 0.16853500 1 H H14 1 0.44459300 0.80658500 0.66853500 1 H H15 1 0.94459300 0.19341500 0.83146500 1 Pd Pd16 1 0.50000000 0.00000000 0.50000000 1 Pd Pd17 1 0.00000000 0.00000000 0.00000000 1 S S18 1 0.76503500 0.75334000 0.46302000 1 S S19 1 0.26503500 0.24666000 0.03698000 1 S S20 1 0.23496500 0.24666000 0.53698000 1 S S21 1 0.73496500 0.75334000 0.96302000 1 N N22 1 0.65102300 0.09206100 0.35537700 1 N N23 1 0.15102300 0.90793900 0.14462300 1 N N24 1 0.34897700 0.90793900 0.64462300 1 N N25 1 0.84897700 0.09206100 0.85537700 1 O O26 1 0.65256900 0.56343900 0.38548300 1 O O27 1 0.15256900 0.43656100 0.11451700 1 O O28 1 0.34743100 0.43656100 0.61451700 1 O O29 1 0.84743100 0.56343900 0.88548300 1 O O30 1 0.96687200 0.78295500 0.38625500 1 O O31 1 0.46687200 0.21704500 0.11374500 1 O O32 1 0.03312800 0.21704500 0.61374500 1 O O33 1 0.53312800 0.78295500 0.88625500 1 O O34 1 0.84049500 0.73800400 0.59344900 1 O O35 1 0.34049500 0.26199600 0.90655100 1 O O36 1 0.15950500 0.26199600 0.40655100 1 O O37 1 0.65950500 0.73800400 0.09344900 1 " 12699,mp-12699,False,0.0,-0.7886757228571426,1999,"# generated using pymatgen data_Ca3Au4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28896447 _cell_length_b 8.28896447 _cell_length_c 8.28896396 _cell_angle_alpha 114.41483419 _cell_angle_beta 114.41483419 _cell_angle_gamma 114.41483615 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Au4 _chemical_formula_sum 'Ca6 Au8' _cell_volume 335.09761956 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.39994700 0.02590700 0.28068600 1 Ca Ca1 1 0.02590700 0.28068600 0.39994700 1 Ca Ca2 1 0.28068600 0.39994700 0.02590700 1 Ca Ca3 1 0.60005300 0.97409300 0.71931400 1 Ca Ca4 1 0.97409300 0.71931400 0.60005300 1 Ca Ca5 1 0.71931400 0.60005300 0.97409300 1 Au Au6 1 0.05614100 0.55507500 0.22205600 1 Au Au7 1 0.22205600 0.05614100 0.55507500 1 Au Au8 1 0.55507500 0.22205600 0.05614100 1 Au Au9 1 0.77794400 0.94385900 0.44492500 1 Au Au10 1 0.94385900 0.44492500 0.77794400 1 Au Au11 1 0.44492500 0.77794400 0.94385900 1 Au Au12 1 0.50000000 0.50000000 0.50000000 1 Au Au13 1 0.00000000 0.00000000 0.00000000 1 " 18773,mp-18773,False,8.796687500023381e-05,-2.1848598118750004,1999,"# generated using pymatgen data_WO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40736100 _cell_length_b 5.40736100 _cell_length_c 7.81784500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural WO3 _chemical_formula_sum 'W4 O12' _cell_volume 228.59029310 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.00000000 0.50000000 0.23028100 1 W W1 1 0.00000000 0.50000000 0.73028100 1 W W2 1 0.50000000 0.00000000 0.26971900 1 W W3 1 0.50000000 0.00000000 0.76971900 1 O O4 1 0.27945600 0.27945600 0.75000000 1 O O5 1 0.77945600 0.77945600 0.25000000 1 O O6 1 0.27945600 0.72054400 0.25000000 1 O O7 1 0.22054400 0.22054400 0.25000000 1 O O8 1 0.77945600 0.22054400 0.75000000 1 O O9 1 0.72054400 0.72054400 0.75000000 1 O O10 1 0.22054400 0.77945600 0.75000000 1 O O11 1 0.72054400 0.27945600 0.25000000 1 O O12 1 0.00000000 0.50000000 0.99544200 1 O O13 1 0.50000000 0.00000000 0.50455800 1 O O14 1 0.00000000 0.50000000 0.49544200 1 O O15 1 0.50000000 0.00000000 0.00455800 1 " 22717,mp-22717,False,0.0,-0.6137339812500002,1999,"# generated using pymatgen data_CaIn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70682265 _cell_length_b 5.70682265 _cell_length_c 7.92415000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.43714288 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Pd _chemical_formula_sum 'Ca2 In4 Pd2' _cell_volume 187.39382821 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.93453200 0.06546800 0.75000000 1 Ca Ca1 1 0.06546800 0.93453200 0.25000000 1 In In2 1 0.64463000 0.35537000 0.94681500 1 In In3 1 0.35537000 0.64463000 0.05318500 1 In In4 1 0.35537000 0.64463000 0.44681500 1 In In5 1 0.64463000 0.35537000 0.55318500 1 Pd Pd6 1 0.21795700 0.78204300 0.75000000 1 Pd Pd7 1 0.78204300 0.21795700 0.25000000 1 " 1182186,mp-1182186,False,0.006418097777778797,-2.785261565280971,1999,"# generated using pymatgen data_BaYMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61621500 _cell_length_b 5.61621500 _cell_length_c 7.80145700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00020484 _cell_angle_gamma 90.00063251 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYMn2O5 _chemical_formula_sum 'Ba2 Y2 Mn4 O10' _cell_volume 246.07254972 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000200 0.25000000 0.00001200 1 Ba Ba1 1 0.74999800 0.74999900 0.00001200 1 Y Y2 1 0.25000200 0.25000000 0.50000100 1 Y Y3 1 0.74999800 0.75000000 0.50000100 1 Mn Mn4 1 0.74999900 0.25000000 0.72300000 1 Mn Mn5 1 0.25000300 0.75000100 0.27699300 1 Mn Mn6 1 0.25000100 0.75000000 0.74657200 1 Mn Mn7 1 0.75000000 0.25000000 0.25340500 1 O O8 1 0.24999700 0.75000000 0.00794200 1 O O9 1 0.75000400 0.25000000 0.99204400 1 O O10 1 0.00935500 0.99064100 0.31930500 1 O O11 1 0.49063600 0.50936100 0.31930300 1 O O12 1 0.49063900 0.99064200 0.31930300 1 O O13 1 0.00935400 0.50935600 0.31930500 1 O O14 1 0.50936600 0.49063700 0.68070200 1 O O15 1 0.99063900 0.00936300 0.68070000 1 O O16 1 0.50936400 0.00936100 0.68070100 1 O O17 1 0.99064300 0.49063900 0.68069900 1 " 640321,mp-640321,False,0.0,-0.07933725055172403,1999,"# generated using pymatgen data_CsNa2Ge17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.19570511 _cell_length_b 11.19570511 _cell_length_c 11.19570511 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNa2Ge17 _chemical_formula_sum 'Cs2 Na4 Ge34' _cell_volume 992.29168932 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.12500000 0.62500000 0.62500000 1 Na Na3 1 0.62500000 0.12500000 0.62500000 1 Na Na4 1 0.62500000 0.62500000 0.12500000 1 Na Na5 1 0.62500000 0.62500000 0.62500000 1 Ge Ge6 1 0.50000000 0.50000000 0.50000000 1 Ge Ge7 1 0.75000000 0.75000000 0.75000000 1 Ge Ge8 1 0.77950700 0.40683100 0.40683100 1 Ge Ge9 1 0.40683100 0.77950700 0.40683100 1 Ge Ge10 1 0.40683100 0.40683100 0.77950700 1 Ge Ge11 1 0.40683100 0.40683100 0.40683100 1 Ge Ge12 1 0.47049300 0.84316900 0.84316900 1 Ge Ge13 1 0.84316900 0.47049300 0.84316900 1 Ge Ge14 1 0.84316900 0.84316900 0.47049300 1 Ge Ge15 1 0.84316900 0.84316900 0.84316900 1 Ge Ge16 1 0.85985100 0.25406400 0.25406400 1 Ge Ge17 1 0.25406400 0.85985100 0.63202100 1 Ge Ge18 1 0.25406400 0.63202100 0.85985100 1 Ge Ge19 1 0.63202100 0.25406400 0.25406400 1 Ge Ge20 1 0.25406400 0.25406400 0.85985100 1 Ge Ge21 1 0.85985100 0.63202100 0.25406400 1 Ge Ge22 1 0.63202100 0.85985100 0.25406400 1 Ge Ge23 1 0.25406400 0.25406400 0.63202100 1 Ge Ge24 1 0.25406400 0.85985100 0.25406400 1 Ge Ge25 1 0.63202100 0.25406400 0.85985100 1 Ge Ge26 1 0.85985100 0.25406400 0.63202100 1 Ge Ge27 1 0.25406400 0.63202100 0.25406400 1 Ge Ge28 1 0.39014900 0.99593600 0.99593600 1 Ge Ge29 1 0.99593600 0.39014900 0.61797900 1 Ge Ge30 1 0.99593600 0.61797900 0.39014900 1 Ge Ge31 1 0.61797900 0.99593600 0.99593600 1 Ge Ge32 1 0.99593600 0.99593600 0.39014900 1 Ge Ge33 1 0.39014900 0.61797900 0.99593600 1 Ge Ge34 1 0.61797900 0.39014900 0.99593600 1 Ge Ge35 1 0.99593600 0.99593600 0.61797900 1 Ge Ge36 1 0.99593600 0.39014900 0.99593600 1 Ge Ge37 1 0.61797900 0.99593600 0.39014900 1 Ge Ge38 1 0.39014900 0.99593600 0.61797900 1 Ge Ge39 1 0.99593600 0.61797900 0.99593600 1 " 1184118,mp-1184118,False,0.0,-0.2513732298659007,1999,"# generated using pymatgen data_Cs3CdH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.79584217 _cell_length_b 8.79584217 _cell_length_c 8.79584217 _cell_angle_alpha 121.64198672 _cell_angle_beta 121.64198672 _cell_angle_gamma 87.17877144 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3CdH5 _chemical_formula_sum 'Cs6 Cd2 H10' _cell_volume 468.63060266 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.81813600 0.31813600 0.13627200 1 Cs Cs1 1 0.68186400 0.81813600 0.50000000 1 Cs Cs2 1 0.31813600 0.18186400 0.50000000 1 Cs Cs3 1 0.18186400 0.68186400 0.86372800 1 Cs Cs4 1 0.25000000 0.25000000 0.00000000 1 Cs Cs5 1 0.75000000 0.75000000 0.00000000 1 Cd Cd6 1 0.25000000 0.75000000 0.50000000 1 Cd Cd7 1 0.75000000 0.25000000 0.50000000 1 H H8 1 0.00000000 0.00000000 0.00000000 1 H H9 1 0.50000000 0.50000000 0.00000000 1 H H10 1 0.28482100 0.54116400 0.50000000 1 H H11 1 0.04116400 0.78482100 0.50000000 1 H H12 1 0.78482100 0.28482100 0.74365700 1 H H13 1 0.54116400 0.04116400 0.25634300 1 H H14 1 0.45883600 0.95883600 0.74365700 1 H H15 1 0.21517900 0.71517900 0.25634300 1 H H16 1 0.95883600 0.21517900 0.50000000 1 H H17 1 0.71517900 0.45883600 0.50000000 1 " 1187172,mp-1187172,False,0.0,-0.793197822222222,1999,"# generated using pymatgen data_SrHN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94514500 _cell_length_b 5.72302300 _cell_length_c 7.57366100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHN _chemical_formula_sum 'Sr4 H4 N4' _cell_volume 170.99929632 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.18085100 0.35052300 1 Sr Sr1 1 0.75000000 0.31914900 0.85052300 1 Sr Sr2 1 0.25000000 0.68085100 0.14947700 1 Sr Sr3 1 0.25000000 0.81914900 0.64947700 1 H H4 1 0.25000000 0.10251200 0.02237700 1 H H5 1 0.25000000 0.39748800 0.52237700 1 H H6 1 0.75000000 0.60251200 0.47762300 1 H H7 1 0.75000000 0.89748800 0.97762300 1 N N8 1 0.25000000 0.23985600 0.11191000 1 N N9 1 0.25000000 0.26014400 0.61191000 1 N N10 1 0.75000000 0.73985600 0.38809000 1 N N11 1 0.75000000 0.76014400 0.88809000 1 " 558387,mp-558387,False,0.0,-2.11795785125,1999,"# generated using pymatgen data_TeOF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36548200 _cell_length_b 5.45577100 _cell_length_c 5.69715767 _cell_angle_alpha 83.57474074 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeOF2 _chemical_formula_sum 'Te4 O4 F8' _cell_volume 258.38589048 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.14745300 0.48031100 0.34780800 1 Te Te1 1 0.91069900 0.87300300 0.96475000 1 Te Te2 1 0.64745300 0.51968900 0.65219200 1 Te Te3 1 0.41069900 0.12699700 0.03525000 1 O O4 1 0.60561800 0.30587500 0.94518800 1 O O5 1 0.85315800 0.60578500 0.77465400 1 O O6 1 0.10561800 0.69412500 0.05481200 1 O O7 1 0.35315800 0.39421500 0.22534600 1 F F8 1 0.33087600 0.34100600 0.72861400 1 F F9 1 0.83087600 0.65899400 0.27138600 1 F F10 1 0.04636600 0.00208000 0.70083800 1 F F11 1 0.76485900 0.23317400 0.56501000 1 F F12 1 0.54636600 0.99792000 0.29916200 1 F F13 1 0.56947100 0.80768700 0.84045600 1 F F14 1 0.26485900 0.76682600 0.43499000 1 F F15 1 0.06947100 0.19231300 0.15954400 1 " 18591,mp-18591,False,0.006845850297619194,-2.510347036261904,1999,"# generated using pymatgen data_KZnPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35709800 _cell_length_b 8.77390700 _cell_length_c 9.17721500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZnPO4 _chemical_formula_sum 'K4 Zn4 P4 O16' _cell_volume 431.35369665 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.52676400 0.99708500 0.77587000 1 K K1 1 0.52676400 0.49708500 0.72413000 1 K K2 1 0.02676400 0.00291500 0.22413000 1 K K3 1 0.02676400 0.50291500 0.27587000 1 Zn Zn4 1 0.51974400 0.31175100 0.08933300 1 Zn Zn5 1 0.01974400 0.18824900 0.58933300 1 Zn Zn6 1 0.51974400 0.81175100 0.41066700 1 Zn Zn7 1 0.01974400 0.68824900 0.91066700 1 P P8 1 0.52332000 0.70908600 0.07526900 1 P P9 1 0.02332000 0.29091400 0.92473100 1 P P10 1 0.02332000 0.79091400 0.57526900 1 P P11 1 0.52332000 0.20908600 0.42473100 1 O O12 1 0.86596300 0.24605900 0.06154100 1 O O13 1 0.36596300 0.75394100 0.93845900 1 O O14 1 0.36596300 0.25394100 0.56154100 1 O O15 1 0.86596300 0.74605900 0.43845900 1 O O16 1 0.54328100 0.53519600 0.09143900 1 O O17 1 0.04328100 0.46480400 0.90856100 1 O O18 1 0.04328100 0.96480400 0.59143900 1 O O19 1 0.54328100 0.03519500 0.40856100 1 O O20 1 0.39464400 0.77759200 0.21207900 1 O O21 1 0.89464400 0.22240800 0.78792100 1 O O22 1 0.89464400 0.72240800 0.71207900 1 O O23 1 0.39464400 0.27759200 0.28792100 1 O O24 1 0.29068400 0.72200700 0.55550500 1 O O25 1 0.79068400 0.27799300 0.44449500 1 O O26 1 0.79068400 0.77799300 0.05550500 1 O O27 1 0.29068400 0.22200700 0.94449500 1 " 640041,mp-640041,False,0.0,-0.046278688823529444,1999,"# generated using pymatgen data_NbZn16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91099994 _cell_length_b 6.91099994 _cell_length_c 11.71980100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.08480272 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbZn16 _chemical_formula_sum 'Nb2 Zn32' _cell_volume 518.68969157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.04821000 0.95179000 0.25000000 1 Nb Nb1 1 0.95179000 0.04821000 0.75000000 1 Zn Zn2 1 0.75571300 0.65121100 0.86619500 1 Zn Zn3 1 0.35502600 0.98132800 0.43071200 1 Zn Zn4 1 0.62011500 0.37988500 0.46808700 1 Zn Zn5 1 0.01867200 0.64497400 0.06928800 1 Zn Zn6 1 0.19282300 0.48075400 0.75000000 1 Zn Zn7 1 0.65121100 0.75571300 0.36619500 1 Zn Zn8 1 0.37988500 0.62011500 0.96808700 1 Zn Zn9 1 0.34878900 0.24428700 0.63380500 1 Zn Zn10 1 0.17588100 0.82411900 0.85969200 1 Zn Zn11 1 0.98132800 0.35502600 0.56928800 1 Zn Zn12 1 0.24428700 0.34878900 0.36619500 1 Zn Zn13 1 0.64497400 0.01867200 0.93071200 1 Zn Zn14 1 0.80717700 0.51924600 0.25000000 1 Zn Zn15 1 0.24428700 0.34878900 0.13380500 1 Zn Zn16 1 0.37988500 0.62011500 0.53191300 1 Zn Zn17 1 0.34878900 0.24428700 0.86619500 1 Zn Zn18 1 0.75571300 0.65121100 0.63380500 1 Zn Zn19 1 0.51924600 0.80717700 0.75000000 1 Zn Zn20 1 0.00000000 0.00000000 0.50000000 1 Zn Zn21 1 0.62011500 0.37988500 0.03191300 1 Zn Zn22 1 0.29003700 0.70996300 0.25000000 1 Zn Zn23 1 0.48075400 0.19282300 0.25000000 1 Zn Zn24 1 0.64497400 0.01867200 0.56928800 1 Zn Zn25 1 0.65121100 0.75571300 0.13380500 1 Zn Zn26 1 0.17588100 0.82411900 0.64030800 1 Zn Zn27 1 0.01867200 0.64497400 0.43071200 1 Zn Zn28 1 0.00000000 0.00000000 0.00000000 1 Zn Zn29 1 0.98132800 0.35502600 0.93071200 1 Zn Zn30 1 0.35502600 0.98132800 0.06928800 1 Zn Zn31 1 0.70996300 0.29003700 0.75000000 1 Zn Zn32 1 0.82411900 0.17588100 0.35969200 1 Zn Zn33 1 0.82411900 0.17588100 0.14030800 1 " 1019784,mp-1019784,False,0.28705712309999765,-1.4212120286625,1999,"# generated using pymatgen data_K2SN2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21728100 _cell_length_b 8.24090800 _cell_length_c 10.11494600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SN2O5 _chemical_formula_sum 'K8 S4 N8 O20' _cell_volume 601.60612466 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55353700 0.48836000 0.81029400 1 K K1 1 0.94646300 0.01164000 0.31029400 1 K K2 1 0.44646300 0.98836000 0.18970600 1 K K3 1 0.05353700 0.51164000 0.68970600 1 K K4 1 0.44646300 0.51164000 0.18970600 1 K K5 1 0.05353700 0.98836000 0.68970600 1 K K6 1 0.55353700 0.01164000 0.81029400 1 K K7 1 0.94646300 0.48836000 0.31029400 1 S S8 1 0.35569700 0.25000000 0.50307400 1 S S9 1 0.14430300 0.25000000 0.00307400 1 S S10 1 0.64430300 0.75000000 0.49692600 1 S S11 1 0.85569700 0.75000000 0.99692600 1 N N12 1 0.59813500 0.25000000 0.46451100 1 N N13 1 0.90186500 0.25000000 0.96451100 1 N N14 1 0.40186500 0.75000000 0.53548900 1 N N15 1 0.09813500 0.75000000 0.03548900 1 N N16 1 0.71419500 0.25000000 0.56352900 1 N N17 1 0.78580500 0.25000000 0.06352900 1 N N18 1 0.28580500 0.75000000 0.43647100 1 N N19 1 0.21419500 0.75000000 0.93647100 1 O O20 1 0.34407000 0.25000000 0.64778500 1 O O21 1 0.15593000 0.25000000 0.14778500 1 O O22 1 0.65593000 0.75000000 0.35221500 1 O O23 1 0.84407000 0.75000000 0.85221500 1 O O24 1 0.28934400 0.39884400 0.44114600 1 O O25 1 0.21065600 0.10115600 0.94114600 1 O O26 1 0.71065600 0.89884400 0.55885400 1 O O27 1 0.78934400 0.60115600 0.05885400 1 O O28 1 0.71065600 0.60115600 0.55885400 1 O O29 1 0.78934400 0.89884400 0.05885400 1 O O30 1 0.28934400 0.10115600 0.44114600 1 O O31 1 0.21065600 0.39884400 0.94114600 1 O O32 1 0.63953100 0.25000000 0.33887100 1 O O33 1 0.86046900 0.25000000 0.83887100 1 O O34 1 0.36046900 0.75000000 0.66112900 1 O O35 1 0.13953100 0.75000000 0.16112900 1 O O36 1 0.88674100 0.25000000 0.52755000 1 O O37 1 0.61325900 0.25000000 0.02755000 1 O O38 1 0.11325900 0.75000000 0.47245000 1 O O39 1 0.38674100 0.75000000 0.97245000 1 " 1188245,mp-1188245,False,1.1671950722890623,-0.39706680337500017,1999,"# generated using pymatgen data_Nb2S4Cl9O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63868200 _cell_length_b 7.58204300 _cell_length_c 10.23031309 _cell_angle_alpha 111.75061744 _cell_angle_beta 111.92149168 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2S4Cl9O5 _chemical_formula_sum 'Nb2 S4 Cl9 O5' _cell_volume 503.90988562 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.11852400 0.11852400 0.23704700 1 Nb Nb1 1 0.88147600 0.88147600 0.76295300 1 S S2 1 0.82364200 0.13174900 0.00000000 1 S S3 1 0.17635800 0.13174900 0.00000000 1 S S4 1 0.17635800 0.86825100 0.00000000 1 S S5 1 0.82364200 0.86825100 0.00000000 1 Cl Cl6 1 0.89354900 0.17508400 0.35016800 1 Cl Cl7 1 0.10645100 0.82491600 0.64983200 1 Cl Cl8 1 0.45661900 0.17508400 0.35016800 1 Cl Cl9 1 0.54338100 0.82491600 0.64983200 1 Cl Cl10 1 0.16229600 0.45595900 0.32459200 1 Cl Cl11 1 0.83770400 0.13136700 0.67540800 1 Cl Cl12 1 0.16229600 0.86863300 0.32459200 1 Cl Cl13 1 0.83770400 0.54404100 0.67540800 1 Cl Cl14 1 0.50000000 0.50000000 0.00000000 1 O O15 1 0.38297300 0.58262500 0.76594500 1 O O16 1 0.61702700 0.81667900 0.23405500 1 O O17 1 0.38297300 0.18332100 0.76594500 1 O O18 1 0.61702700 0.41737500 0.23405500 1 O O19 1 0.00000000 0.50000000 0.00000000 1 " 1204656,mp-1204656,False,0.10623763711538459,-0.8492726563461539,1999,"# generated using pymatgen data_Si2H5CNCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.31337400 _cell_length_b 7.83958700 _cell_length_c 10.64201942 _cell_angle_alpha 87.88445720 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si2H5CNCl4 _chemical_formula_sum 'Si8 H20 C4 N4 Cl16' _cell_volume 1026.59275081 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.69512100 0.44000500 0.20295600 1 Si Si1 1 0.19512100 0.55999500 0.29704400 1 Si Si2 1 0.30487900 0.55999500 0.79704400 1 Si Si3 1 0.80487900 0.44000500 0.70295600 1 Si Si4 1 0.54676500 0.16212700 0.30567200 1 Si Si5 1 0.04676500 0.83787300 0.19432800 1 Si Si6 1 0.45323500 0.83787300 0.69432800 1 Si Si7 1 0.95323500 0.16212700 0.80567200 1 H H8 1 0.72622800 0.15310200 0.04142400 1 H H9 1 0.22622800 0.84689800 0.45857600 1 H H10 1 0.27377200 0.84689800 0.95857600 1 H H11 1 0.77377200 0.15310200 0.54142400 1 H H12 1 0.59191800 0.21854200 0.99235100 1 H H13 1 0.09191800 0.78145800 0.50764900 1 H H14 1 0.40808200 0.78145800 0.00764900 1 H H15 1 0.90808200 0.21854200 0.49235100 1 H H16 1 0.61268400 0.02439000 0.08257100 1 H H17 1 0.11268400 0.97561000 0.41742900 1 H H18 1 0.38731600 0.97561000 0.91742900 1 H H19 1 0.88731600 0.02439000 0.58257100 1 H H20 1 0.67196000 0.51327000 0.32615500 1 H H21 1 0.17196000 0.48673000 0.17384500 1 H H22 1 0.32804000 0.48673000 0.67384500 1 H H23 1 0.82804000 0.51327000 0.82615500 1 H H24 1 0.53880000 0.27907400 0.41091500 1 H H25 1 0.03880000 0.72092600 0.08908500 1 H H26 1 0.46120000 0.72092600 0.58908500 1 H H27 1 0.96120000 0.27907400 0.91091500 1 C C28 1 0.64001800 0.15724700 0.06897700 1 C C29 1 0.14001800 0.84275300 0.43102300 1 C C30 1 0.35998200 0.84275300 0.93102300 1 C C31 1 0.85998200 0.15724700 0.56897700 1 N N32 1 0.62696500 0.24977200 0.18748600 1 N N33 1 0.12696500 0.75022800 0.31251400 1 N N34 1 0.37303500 0.75022800 0.81251400 1 N N35 1 0.87303500 0.24977200 0.68748600 1 Cl Cl36 1 0.86042200 0.40175800 0.18535600 1 Cl Cl37 1 0.36042200 0.59824200 0.31464400 1 Cl Cl38 1 0.13957800 0.59824200 0.81464400 1 Cl Cl39 1 0.63957800 0.40175800 0.68535600 1 Cl Cl40 1 0.65305000 0.61240600 0.06017800 1 Cl Cl41 1 0.15305000 0.38759400 0.43982200 1 Cl Cl42 1 0.34695000 0.38759400 0.93982200 1 Cl Cl43 1 0.84695000 0.61240600 0.56017800 1 Cl Cl44 1 0.61098000 0.93251200 0.37202700 1 Cl Cl45 1 0.11098000 0.06748800 0.12797300 1 Cl Cl46 1 0.38902000 0.06748800 0.62797300 1 Cl Cl47 1 0.88902000 0.93251200 0.87202700 1 Cl Cl48 1 0.39483900 0.10510900 0.23874800 1 Cl Cl49 1 0.89483900 0.89489100 0.26125200 1 Cl Cl50 1 0.60516100 0.89489100 0.76125200 1 Cl Cl51 1 0.10516100 0.10510900 0.73874800 1 " 1188273,mp-1188273,False,0.00197569200000558,-2.7098792145000004,1999,"# generated using pymatgen data_Ba2LaIrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13087200 _cell_length_b 6.10285400 _cell_length_c 10.58589529 _cell_angle_alpha 90.00000000 _cell_angle_beta 125.20462250 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LaIrO6 _chemical_formula_sum 'Ba4 La2 Ir2 O12' _cell_volume 323.63626327 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25345400 0.50270200 0.75152000 1 Ba Ba1 1 0.25345400 0.99729800 0.25152000 1 Ba Ba2 1 0.74654600 0.49729800 0.24848000 1 Ba Ba3 1 0.74654600 0.00270200 0.74848000 1 La La4 1 0.00000000 0.50000000 0.00000000 1 La La5 1 0.00000000 0.00000000 0.50000000 1 Ir Ir6 1 0.50000000 0.00000000 0.00000000 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.75125700 0.21654000 0.00925500 1 O O9 1 0.75125700 0.28346000 0.50925500 1 O O10 1 0.24874300 0.78346000 0.99074500 1 O O11 1 0.24874300 0.71654000 0.49074500 1 O O12 1 0.72626500 0.75735500 0.01003800 1 O O13 1 0.72626500 0.74264500 0.51003800 1 O O14 1 0.27373500 0.24264500 0.98996200 1 O O15 1 0.27373500 0.25735500 0.48996200 1 O O16 1 0.29195200 0.99815100 0.77142400 1 O O17 1 0.29195200 0.50184900 0.27142400 1 O O18 1 0.70804800 0.00184900 0.22857600 1 O O19 1 0.70804800 0.49815100 0.72857600 1 " 1188402,mp-1188402,False,0.11315566147058664,-1.3514472323529414,1999,"# generated using pymatgen data_Cu3Mo2(HO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86853367 _cell_length_b 5.73694314 _cell_length_c 7.85002799 _cell_angle_alpha 103.47643981 _cell_angle_beta 111.61979821 _cell_angle_gamma 94.00059654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Mo2(HO5)2 _chemical_formula_sum 'Cu3 Mo2 H2 O10' _cell_volume 235.36524256 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.24804600 0.08530800 0.13800600 1 Cu Cu1 1 0.75195400 0.91469200 0.86199400 1 Cu Cu2 1 0.00000000 0.50000000 0.00000000 1 Mo Mo3 1 0.67774000 0.70749000 0.30495800 1 Mo Mo4 1 0.32226000 0.29251000 0.69504200 1 H H5 1 0.94762800 0.70567500 0.66304200 1 H H6 1 0.05237200 0.29432500 0.33695800 1 O O7 1 0.79125900 0.73403400 0.57015200 1 O O8 1 0.20874100 0.26596600 0.42984800 1 O O9 1 0.92853400 0.67748600 0.23290300 1 O O10 1 0.07146600 0.32251400 0.76709700 1 O O11 1 0.55159500 0.97287000 0.26143500 1 O O12 1 0.44840500 0.02713000 0.73856500 1 O O13 1 0.44217900 0.44735700 0.17754400 1 O O14 1 0.55782100 0.55264300 0.82245600 1 O O15 1 0.94345900 0.20719800 0.05754700 1 O O16 1 0.05654100 0.79280200 0.94245300 1 " 4603,mp-4603,False,0.026714561078811094,-0.1507350907407409,1999,"# generated using pymatgen data_Nd3Co13B2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07253733 _cell_length_b 5.07253733 _cell_length_c 10.77609800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999131 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Co13B2 _chemical_formula_sum 'Nd3 Co13 B2' _cell_volume 240.12794610 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.67722500 1 Nd Nd1 1 0.00000000 0.00000000 0.32277500 1 Nd Nd2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.00000000 0.50000000 0.86548500 1 Co Co4 1 0.50000000 0.00000000 0.50000000 1 Co Co5 1 0.50000000 0.50000000 0.50000000 1 Co Co6 1 0.00000000 0.50000000 0.50000000 1 Co Co7 1 0.33333300 0.66666700 0.31819300 1 Co Co8 1 0.66666700 0.33333300 0.31819300 1 Co Co9 1 0.66666700 0.33333300 0.68180700 1 Co Co10 1 0.33333300 0.66666700 0.68180700 1 Co Co11 1 0.50000000 0.00000000 0.13451500 1 Co Co12 1 0.50000000 0.50000000 0.13451500 1 Co Co13 1 0.00000000 0.50000000 0.13451500 1 Co Co14 1 0.50000000 0.00000000 0.86548500 1 Co Co15 1 0.50000000 0.50000000 0.86548500 1 B B16 1 0.66666700 0.33333300 0.00000000 1 B B17 1 0.33333300 0.66666700 0.00000000 1 " 1188744,mp-1188744,False,0.052759947562500464,-1.030040321250001,1999,"# generated using pymatgen data_Pr(BrO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41471500 _cell_length_b 6.18766426 _cell_length_c 11.14313386 _cell_angle_alpha 76.17385121 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(BrO2)3 _chemical_formula_sum 'Pr2 Br6 O12' _cell_volume 429.47907331 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.68438400 0.75000000 0.75000000 1 Pr Pr1 1 0.31561600 0.25000000 0.25000000 1 Br Br2 1 0.07779000 0.25000000 0.75000000 1 Br Br3 1 0.92221000 0.75000000 0.25000000 1 Br Br4 1 0.19721300 0.76701900 0.55232400 1 Br Br5 1 0.80278700 0.23298100 0.44767600 1 Br Br6 1 0.19721300 0.73298100 0.94767600 1 Br Br7 1 0.80278700 0.26701900 0.05232400 1 O O8 1 0.91725600 0.48189200 0.69534300 1 O O9 1 0.08274400 0.51810800 0.30465700 1 O O10 1 0.91725600 0.01810800 0.80465700 1 O O11 1 0.08274400 0.98189200 0.19534300 1 O O12 1 0.72813700 0.98528100 0.55005900 1 O O13 1 0.27186300 0.01471900 0.44994100 1 O O14 1 0.72813700 0.51471900 0.94994100 1 O O15 1 0.27186300 0.48528100 0.05005900 1 O O16 1 0.41319300 0.63113000 0.63589100 1 O O17 1 0.58680700 0.36887000 0.36410900 1 O O18 1 0.41319300 0.86887000 0.86410900 1 O O19 1 0.58680700 0.13113000 0.13589100 1 " 2960,mp-2960,False,0.0,-0.727332137222223,1999,"# generated using pymatgen data_HfSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38848191 _cell_length_b 7.38848191 _cell_length_c 7.24159600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999917 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSnRh _chemical_formula_sum 'Hf6 Sn6 Rh6' _cell_volume 342.35396026 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.01794200 0.40587000 0.75000000 1 Hf Hf1 1 0.59413000 0.61207200 0.75000000 1 Hf Hf2 1 0.38792800 0.98205800 0.75000000 1 Hf Hf3 1 0.98205800 0.38792800 0.25000000 1 Hf Hf4 1 0.61207200 0.59413000 0.25000000 1 Hf Hf5 1 0.40587000 0.01794200 0.25000000 1 Sn Sn6 1 0.27063700 0.27063700 0.50000000 1 Sn Sn7 1 0.00000000 0.72936300 0.50000000 1 Sn Sn8 1 0.00000000 0.72936300 0.00000000 1 Sn Sn9 1 0.72936300 0.00000000 0.50000000 1 Sn Sn10 1 0.72936300 0.00000000 0.00000000 1 Sn Sn11 1 0.27063700 0.27063700 0.00000000 1 Rh Rh12 1 0.33333300 0.66666700 0.46387300 1 Rh Rh13 1 0.66666700 0.33333300 0.53612700 1 Rh Rh14 1 0.33333300 0.66666700 0.03612700 1 Rh Rh15 1 0.00000000 0.00000000 0.75000000 1 Rh Rh16 1 0.00000000 0.00000000 0.25000000 1 Rh Rh17 1 0.66666700 0.33333300 0.96387300 1 " 4608,mp-4608,False,0.0,-3.092881122666667,1999,"# generated using pymatgen data_KPF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88672629 _cell_length_b 4.88672629 _cell_length_c 4.88672632 _cell_angle_alpha 97.77556296 _cell_angle_beta 97.77556296 _cell_angle_gamma 97.77556664 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPF6 _chemical_formula_sum 'K1 P1 F6' _cell_volume 113.14856457 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.07566100 0.78663500 0.74199500 1 F F3 1 0.74199500 0.07566100 0.78663500 1 F F4 1 0.21336500 0.25800500 0.92433900 1 F F5 1 0.25800500 0.92433900 0.21336500 1 F F6 1 0.92433900 0.21336500 0.25800500 1 F F7 1 0.78663500 0.74199500 0.07566100 1 " 4667,mp-4667,False,0.0,-0.7713286744444443,1999,"# generated using pymatgen data_ZrSnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42338972 _cell_length_b 7.42338972 _cell_length_c 7.31129900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999751 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSnRh _chemical_formula_sum 'Zr6 Sn6 Rh6' _cell_volume 348.92309011 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.59382200 0.98216600 0.75000000 1 Zr Zr1 1 0.38834400 0.40617800 0.75000000 1 Zr Zr2 1 0.01783400 0.61165600 0.75000000 1 Zr Zr3 1 0.61165600 0.01783400 0.25000000 1 Zr Zr4 1 0.40617800 0.38834400 0.25000000 1 Zr Zr5 1 0.98216600 0.59382200 0.25000000 1 Sn Sn6 1 0.27018300 0.00000000 0.00000000 1 Sn Sn7 1 0.72981700 0.72981700 0.50000000 1 Sn Sn8 1 0.00000000 0.27018300 0.50000000 1 Sn Sn9 1 0.00000000 0.27018300 0.00000000 1 Sn Sn10 1 0.72981700 0.72981700 0.00000000 1 Sn Sn11 1 0.27018300 0.00000000 0.50000000 1 Rh Rh12 1 0.66666700 0.33333300 0.96431700 1 Rh Rh13 1 0.66666700 0.33333300 0.53568300 1 Rh Rh14 1 0.33333300 0.66666700 0.03568300 1 Rh Rh15 1 0.33333300 0.66666700 0.46431700 1 Rh Rh16 1 0.00000000 0.00000000 0.75000000 1 Rh Rh17 1 0.00000000 0.00000000 0.25000000 1 " 22602,mp-22602,False,0.0,-0.52135406375,1999,"# generated using pymatgen data_CaIn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94514097 _cell_length_b 5.94514097 _cell_length_c 7.73819900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.31837731 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Au _chemical_formula_sum 'Ca2 In4 Au2' _cell_volume 195.68378406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.92531000 0.07469000 0.75000000 1 Ca Ca1 1 0.07469000 0.92531000 0.25000000 1 In In2 1 0.63493400 0.36506600 0.94943200 1 In In3 1 0.63493400 0.36506600 0.55056800 1 In In4 1 0.36506600 0.63493400 0.05056800 1 In In5 1 0.36506600 0.63493400 0.44943200 1 Au Au6 1 0.21179500 0.78820500 0.75000000 1 Au Au7 1 0.78820500 0.21179500 0.25000000 1 " 4673,mp-4673,False,0.00444955100000044,-3.8085023363333335,1999,"# generated using pymatgen data_SrHfO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81690294 _cell_length_b 5.81690294 _cell_length_c 8.22876400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.61642581 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrHfO3 _chemical_formula_sum 'Sr4 Hf4 O12' _cell_volume 278.41530527 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.99040500 0.00959500 0.75000000 1 Sr Sr1 1 0.00959500 0.99040500 0.25000000 1 Sr Sr2 1 0.49387900 0.50612100 0.75000000 1 Sr Sr3 1 0.50612100 0.49387900 0.25000000 1 Hf Hf4 1 0.50000000 0.00000000 0.00000000 1 Hf Hf5 1 0.50000000 0.00000000 0.50000000 1 Hf Hf6 1 0.00000000 0.50000000 0.00000000 1 Hf Hf7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.96017600 0.45185100 0.75000000 1 O O9 1 0.03982400 0.54814900 0.25000000 1 O O10 1 0.45185100 0.96017600 0.25000000 1 O O11 1 0.54814900 0.03982400 0.75000000 1 O O12 1 0.21815100 0.78184900 0.54280100 1 O O13 1 0.78184900 0.21815100 0.04280100 1 O O14 1 0.78184900 0.21815100 0.45719900 1 O O15 1 0.21815100 0.78184900 0.95719900 1 O O16 1 0.28420200 0.28420200 0.00000000 1 O O17 1 0.71579800 0.71579800 0.50000000 1 O O18 1 0.71579800 0.71579800 0.00000000 1 O O19 1 0.28420200 0.28420200 0.50000000 1 " 554733,mp-554733,False,0.0,-2.6455633996014485,1999,"# generated using pymatgen data_Li4Al3Ge3BrO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77133300 _cell_length_b 8.77133300 _cell_length_c 8.77133300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4Al3Ge3BrO12 _chemical_formula_sum 'Li8 Al6 Ge6 Br2 O24' _cell_volume 674.83375444 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.81935700 0.81935700 0.18064300 1 Li Li1 1 0.68064300 0.68064300 0.68064300 1 Li Li2 1 0.81935700 0.18064300 0.81935700 1 Li Li3 1 0.68064300 0.31935700 0.31935700 1 Li Li4 1 0.18064300 0.81935700 0.81935700 1 Li Li5 1 0.31935700 0.68064300 0.31935700 1 Li Li6 1 0.31935700 0.31935700 0.68064300 1 Li Li7 1 0.18064300 0.18064300 0.18064300 1 Al Al8 1 0.00000000 0.75000000 0.50000000 1 Al Al9 1 0.25000000 0.50000000 0.00000000 1 Al Al10 1 0.50000000 0.00000000 0.75000000 1 Al Al11 1 0.50000000 0.00000000 0.25000000 1 Al Al12 1 0.00000000 0.25000000 0.50000000 1 Al Al13 1 0.75000000 0.50000000 0.00000000 1 Ge Ge14 1 0.00000000 0.50000000 0.25000000 1 Ge Ge15 1 0.50000000 0.75000000 0.00000000 1 Ge Ge16 1 0.50000000 0.25000000 0.00000000 1 Ge Ge17 1 0.00000000 0.50000000 0.75000000 1 Ge Ge18 1 0.75000000 0.00000000 0.50000000 1 Ge Ge19 1 0.25000000 0.00000000 0.50000000 1 Br Br20 1 0.00000000 0.00000000 0.00000000 1 Br Br21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.63888400 0.36087100 0.09518500 1 O O23 1 0.90481500 0.36111600 0.36087100 1 O O24 1 0.63912900 0.09518500 0.36111600 1 O O25 1 0.59518500 0.86087100 0.13888400 1 O O26 1 0.86111600 0.40481500 0.86087100 1 O O27 1 0.09518500 0.36111600 0.63912900 1 O O28 1 0.13888400 0.40481500 0.13912900 1 O O29 1 0.40481500 0.13912900 0.13888400 1 O O30 1 0.13888400 0.59518500 0.86087100 1 O O31 1 0.86087100 0.86111600 0.40481500 1 O O32 1 0.09518500 0.63888400 0.36087100 1 O O33 1 0.86111600 0.59518500 0.13912900 1 O O34 1 0.36087100 0.90481500 0.36111600 1 O O35 1 0.36087100 0.09518500 0.63888400 1 O O36 1 0.63888400 0.63912900 0.90481500 1 O O37 1 0.59518500 0.13912900 0.86111600 1 O O38 1 0.63912900 0.90481500 0.63888400 1 O O39 1 0.13912900 0.13888400 0.40481500 1 O O40 1 0.36111600 0.63912900 0.09518500 1 O O41 1 0.13912900 0.86111600 0.59518500 1 O O42 1 0.40481500 0.86087100 0.86111600 1 O O43 1 0.86087100 0.13888400 0.59518500 1 O O44 1 0.36111600 0.36087100 0.90481500 1 O O45 1 0.90481500 0.63888400 0.63912900 1 " 18664,mp-18664,False,0.0,-1.2632126791985296,1999,"# generated using pymatgen data_K4Ta2S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61436800 _cell_length_b 11.65685422 _cell_length_c 12.00499046 _cell_angle_alpha 68.83838649 _cell_angle_beta 86.37820574 _cell_angle_gamma 85.47382523 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Ta2S11 _chemical_formula_sum 'K8 Ta4 S22' _cell_volume 989.91436100 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.22920000 0.65286700 0.94708400 1 K K1 1 0.74351900 0.36924000 0.50620600 1 K K2 1 0.25648100 0.63076000 0.49379400 1 K K3 1 0.47277800 0.18701600 0.84634200 1 K K4 1 0.78357800 0.96291800 0.38836900 1 K K5 1 0.21642200 0.03708200 0.61163100 1 K K6 1 0.52722200 0.81298400 0.15365800 1 K K7 1 0.77080000 0.34713300 0.05291600 1 Ta Ta8 1 0.26605200 0.35275300 0.34050300 1 Ta Ta9 1 0.73394800 0.64724700 0.65949700 1 Ta Ta10 1 0.35458600 0.13287600 0.20422400 1 Ta Ta11 1 0.64541400 0.86712400 0.79577600 1 S S12 1 0.16626700 0.96909700 0.20313700 1 S S13 1 0.61118300 0.08271200 0.11966900 1 S S14 1 0.38881700 0.91728800 0.88033100 1 S S15 1 0.23390800 0.33863500 0.53400200 1 S S16 1 0.93323300 0.80603300 0.66470300 1 S S17 1 0.06676700 0.19396700 0.33529700 1 S S18 1 0.65357800 0.63740600 0.89805100 1 S S19 1 0.34642200 0.36259400 0.10194900 1 S S20 1 0.71194600 0.06394100 0.63511100 1 S S21 1 0.28805400 0.93605900 0.36488900 1 S S22 1 0.03618300 0.62369700 0.72961200 1 S S23 1 0.96381700 0.37630300 0.27038800 1 S S24 1 0.73149200 0.41577900 0.75899200 1 S S25 1 0.26850800 0.58422100 0.24100800 1 S S26 1 0.49060700 0.18090100 0.36646000 1 S S27 1 0.19055000 0.26795100 0.02994600 1 S S28 1 0.83373300 0.03090300 0.79686300 1 S S29 1 0.80945000 0.73204900 0.97005400 1 S S30 1 0.48676300 0.51580500 0.74455300 1 S S31 1 0.51323700 0.48419500 0.25544700 1 S S32 1 0.50939300 0.81909900 0.63354000 1 S S33 1 0.76609200 0.66136500 0.46599800 1 " 15556,mp-15556,False,0.0,-0.41358877000000016,1999,"# generated using pymatgen data_Rb2As3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.32806302 _cell_length_b 9.06592345 _cell_length_c 6.94907650 _cell_angle_alpha 69.81916658 _cell_angle_beta 65.81556868 _cell_angle_gamma 44.36526474 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2As3 _chemical_formula_sum 'Rb4 As6' _cell_volume 373.59556001 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.75000000 0.75000000 1 Rb Rb1 1 0.25000000 0.25000000 0.25000000 1 Rb Rb2 1 0.73835900 0.26164100 0.73835900 1 Rb Rb3 1 0.26164100 0.73835900 0.26164100 1 As As4 1 0.14720100 0.69693100 0.85279900 1 As As5 1 0.30306900 0.85279900 0.69693100 1 As As6 1 0.85279900 0.30306900 0.14720100 1 As As7 1 0.69693100 0.14720100 0.30306900 1 As As8 1 0.84342800 0.84342800 0.15657200 1 As As9 1 0.15657200 0.15657200 0.84342800 1 " 24654,mp-24654,False,0.005051257638890583,-2.0425061955370376,1999,"# generated using pymatgen data_KZnP2H5O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73856100 _cell_length_b 7.91247407 _cell_length_c 8.06759962 _cell_angle_alpha 115.31076914 _cell_angle_beta 84.88374721 _cell_angle_gamma 107.93751697 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZnP2H5O9 _chemical_formula_sum 'K2 Zn2 P4 H10 O18' _cell_volume 424.34154169 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.86152100 0.77563000 0.77604500 1 K K1 1 0.13847900 0.22437000 0.22395500 1 Zn Zn2 1 0.73920800 0.23177500 0.96911600 1 Zn Zn3 1 0.26079200 0.76822500 0.03088400 1 P P4 1 0.37786500 0.95147500 0.74559700 1 P P5 1 0.62213500 0.04852500 0.25440300 1 P P6 1 0.07961200 0.32080500 0.74022700 1 P P7 1 0.92038800 0.67919500 0.25977300 1 H H8 1 0.54358800 0.52346300 0.27331100 1 H H9 1 0.45641200 0.47653700 0.72668900 1 H H10 1 0.44668400 0.66910900 0.27361000 1 H H11 1 0.55331600 0.33089100 0.72639000 1 H H12 1 0.86063200 0.28079800 0.56319200 1 H H13 1 0.13936800 0.71920200 0.43680800 1 H H14 1 0.20179800 0.07893700 0.57682900 1 H H15 1 0.79820200 0.92106300 0.42317100 1 H H16 1 0.46633600 0.70268500 0.53791500 1 H H17 1 0.53366400 0.29731500 0.46208500 1 O O18 1 0.25731200 0.91792200 0.58613200 1 O O19 1 0.47666900 0.78525100 0.67749900 1 O O20 1 0.73767600 0.06379700 0.09178400 1 O O21 1 0.52333100 0.21474900 0.32250100 1 O O22 1 0.76478200 0.50307400 0.14211900 1 O O23 1 0.23521800 0.49692600 0.85788100 1 O O24 1 0.83949600 0.81291800 0.43472400 1 O O25 1 0.16050400 0.18708200 0.56527600 1 O O26 1 0.52508900 0.15416500 0.81079300 1 O O27 1 0.47491100 0.84583500 0.18920700 1 O O28 1 0.96797400 0.20171800 0.84250600 1 O O29 1 0.03202600 0.79828200 0.15749400 1 O O30 1 0.04534600 0.60271000 0.33997500 1 O O31 1 0.95465400 0.39729000 0.66002500 1 O O32 1 0.56234900 0.42932400 0.67715500 1 O O33 1 0.43765100 0.57067600 0.32284500 1 O O34 1 0.26232400 0.93620300 0.90821600 1 O O35 1 0.74268800 0.08207800 0.41386800 1 " 669325,mp-669325,False,0.03973258616477349,-1.2131438395454543,1999,"# generated using pymatgen data_TeWCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57834700 _cell_length_b 9.52103299 _cell_length_c 11.56403549 _cell_angle_alpha 107.09072944 _cell_angle_beta 105.85894407 _cell_angle_gamma 88.85262760 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeWCl9 _chemical_formula_sum 'Te2 W2 Cl18' _cell_volume 664.51837300 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.87171900 0.33529900 0.16511100 1 Te Te1 1 0.12828100 0.66470100 0.83488900 1 W W2 1 0.43221000 0.73764700 0.29141100 1 W W3 1 0.56779000 0.26235300 0.70858900 1 Cl Cl4 1 0.09125900 0.60652500 0.17240900 1 Cl Cl5 1 0.43057700 0.50004900 0.70391000 1 Cl Cl6 1 0.34859200 0.75276800 0.47386500 1 Cl Cl7 1 0.76366100 0.84915600 0.39122300 1 Cl Cl8 1 0.90886100 0.63491600 0.63181000 1 Cl Cl9 1 0.09113900 0.36508400 0.36819000 1 Cl Cl10 1 0.49903400 0.69504900 0.09125800 1 Cl Cl11 1 0.56942300 0.49995100 0.29609000 1 Cl Cl12 1 0.10796000 0.19954700 0.06346200 1 Cl Cl13 1 0.31092900 0.87633700 0.83688800 1 Cl Cl14 1 0.89204000 0.80045300 0.93653800 1 Cl Cl15 1 0.28589000 0.95368800 0.27933200 1 Cl Cl16 1 0.50096600 0.30495100 0.90874200 1 Cl Cl17 1 0.68907100 0.12366300 0.16311200 1 Cl Cl18 1 0.90874100 0.39347500 0.82759100 1 Cl Cl19 1 0.71411000 0.04631200 0.72066800 1 Cl Cl20 1 0.65140800 0.24723200 0.52613500 1 Cl Cl21 1 0.23633900 0.15084400 0.60877700 1 " 15868,mp-15868,False,0.058107602058823815,-0.2541137485294125,1999,"# generated using pymatgen data_Co4SnSb12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96543320 _cell_length_b 7.96543320 _cell_length_c 7.96543320 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co4SnSb12 _chemical_formula_sum 'Co4 Sn1 Sb12' _cell_volume 389.05079603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.00000000 0.00000000 1 Co Co1 1 0.00000000 0.00000000 0.50000000 1 Co Co2 1 0.00000000 0.50000000 0.00000000 1 Co Co3 1 0.50000000 0.50000000 0.50000000 1 Sn Sn4 1 0.00000000 0.00000000 0.00000000 1 Sb Sb5 1 0.84030200 0.17183000 0.33152700 1 Sb Sb6 1 0.66847300 0.15969800 0.82817000 1 Sb Sb7 1 0.50877500 0.66847300 0.84030200 1 Sb Sb8 1 0.66847300 0.84030200 0.50877500 1 Sb Sb9 1 0.49122500 0.33152700 0.15969800 1 Sb Sb10 1 0.33152700 0.84030200 0.17183000 1 Sb Sb11 1 0.17183000 0.33152700 0.84030200 1 Sb Sb12 1 0.82817000 0.66847300 0.15969800 1 Sb Sb13 1 0.33152700 0.15969800 0.49122500 1 Sb Sb14 1 0.84030200 0.50877500 0.66847300 1 Sb Sb15 1 0.15969800 0.49122500 0.33152700 1 Sb Sb16 1 0.15969800 0.82817000 0.66847300 1 " 29889,mp-29889,False,0.0,-1.180429483809524,1999,"# generated using pymatgen data_Tl2PdCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25191000 _cell_length_b 7.25191000 _cell_length_c 4.33692100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2PdCl4 _chemical_formula_sum 'Tl2 Pd1 Cl4' _cell_volume 228.07953691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.50000000 0.50000000 1 Tl Tl1 1 0.50000000 0.00000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.77260900 0.77260900 0.00000000 1 Cl Cl4 1 0.77260900 0.22739100 0.00000000 1 Cl Cl5 1 0.22739100 0.77260900 0.00000000 1 Cl Cl6 1 0.22739100 0.22739100 0.00000000 1 " 669354,mp-669354,False,0.06558920991071915,-2.7914817016666666,1999,"# generated using pymatgen data_LaNb2CuClO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92223400 _cell_length_b 3.92223400 _cell_length_c 11.84313800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNb2CuClO7 _chemical_formula_sum 'La1 Nb2 Cu1 Cl1 O7' _cell_volume 182.19388222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.50000000 0.50000000 0.80667600 1 Nb Nb2 1 0.50000000 0.50000000 0.19332400 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 Cl Cl4 1 0.00000000 0.00000000 0.50000000 1 O O5 1 0.00000000 0.50000000 0.15600400 1 O O6 1 0.50000000 0.50000000 0.65440000 1 O O7 1 0.00000000 0.50000000 0.84399600 1 O O8 1 0.50000000 0.50000000 0.34560000 1 O O9 1 0.50000000 0.00000000 0.15600400 1 O O10 1 0.50000000 0.00000000 0.84399600 1 O O11 1 0.50000000 0.50000000 0.00000000 1 " 669353,mp-669353,False,0.0,-1.800528193694581,1999,"# generated using pymatgen data_Cs2TeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74713000 _cell_length_b 8.73982400 _cell_length_c 11.94766000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2TeO4 _chemical_formula_sum 'Cs8 Te4 O16' _cell_volume 704.53832120 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.67263900 0.41556300 1 Cs Cs1 1 0.25000000 0.00351900 0.28556600 1 Cs Cs2 1 0.75000000 0.99648100 0.71443400 1 Cs Cs3 1 0.25000000 0.32736100 0.58443700 1 Cs Cs4 1 0.25000000 0.50351900 0.21443400 1 Cs Cs5 1 0.25000000 0.82736100 0.91556300 1 Cs Cs6 1 0.75000000 0.17263900 0.08443700 1 Cs Cs7 1 0.75000000 0.49648100 0.78556600 1 Te Te8 1 0.75000000 0.71913900 0.07827400 1 Te Te9 1 0.75000000 0.21913900 0.42172600 1 Te Te10 1 0.25000000 0.28086100 0.92172600 1 Te Te11 1 0.25000000 0.78086100 0.57827400 1 O O12 1 0.75000000 0.30804800 0.56282100 1 O O13 1 0.52537400 0.78630900 0.15290800 1 O O14 1 0.25000000 0.49193400 0.92929900 1 O O15 1 0.25000000 0.99193400 0.57070100 1 O O16 1 0.47462600 0.21369100 0.84709200 1 O O17 1 0.75000000 0.80804800 0.93717900 1 O O18 1 0.25000000 0.19195200 0.06282100 1 O O19 1 0.47462600 0.71369100 0.65290800 1 O O20 1 0.02537400 0.21369100 0.84709200 1 O O21 1 0.97462600 0.78630900 0.15290800 1 O O22 1 0.97462600 0.28630900 0.34709200 1 O O23 1 0.75000000 0.50806600 0.07070100 1 O O24 1 0.52537400 0.28630900 0.34709200 1 O O25 1 0.02537400 0.71369100 0.65290800 1 O O26 1 0.25000000 0.69195200 0.43717900 1 O O27 1 0.75000000 0.00806600 0.42929900 1 " 15885,mp-15885,False,0.0,-1.6450731201736108,1999,"# generated using pymatgen data_Li2US3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66056238 _cell_length_b 6.66056238 _cell_length_c 6.53474715 _cell_angle_alpha 80.18779059 _cell_angle_beta 80.18779059 _cell_angle_gamma 119.92443888 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2US3 _chemical_formula_sum 'Li4 U2 S6' _cell_volume 236.24385875 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.50000000 0.50000000 0.50000000 1 Li Li2 1 0.83510200 0.16489800 0.50000000 1 Li Li3 1 0.16489800 0.83510200 0.50000000 1 U U4 1 0.66663900 0.33336100 0.00000000 1 U U5 1 0.33336100 0.66663900 0.00000000 1 S S6 1 0.25597500 0.25597500 0.25128400 1 S S7 1 0.42148500 0.08277800 0.75183100 1 S S8 1 0.08277800 0.42148500 0.75183100 1 S S9 1 0.74402500 0.74402500 0.74871600 1 S S10 1 0.57851500 0.91722200 0.24816900 1 S S11 1 0.91722200 0.57851500 0.24816900 1 " 1103028,mp-1103028,False,0.0,-0.3641601699999999,1999,"# generated using pymatgen data_Ba2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30218400 _cell_length_b 8.44850600 _cell_length_c 10.49173000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Pd _chemical_formula_sum 'Ba8 Pd4' _cell_volume 469.98264098 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.86048500 0.41370000 1 Ba Ba1 1 0.25000000 0.36048500 0.08630000 1 Ba Ba2 1 0.75000000 0.13951500 0.58630000 1 Ba Ba3 1 0.75000000 0.63951500 0.91370000 1 Ba Ba4 1 0.25000000 0.99727600 0.84393500 1 Ba Ba5 1 0.25000000 0.49727600 0.65606500 1 Ba Ba6 1 0.75000000 0.00272400 0.15606500 1 Ba Ba7 1 0.75000000 0.50272400 0.34393500 1 Pd Pd8 1 0.25000000 0.25862000 0.41251300 1 Pd Pd9 1 0.25000000 0.75862000 0.08748700 1 Pd Pd10 1 0.75000000 0.74138000 0.58748700 1 Pd Pd11 1 0.75000000 0.24138000 0.91251300 1 " 669348,mp-669348,False,0.0031849614015149186,-1.4474929263636362,1999,"# generated using pymatgen data_NbTeCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.81085462 _cell_length_b 11.81085462 _cell_length_c 20.07569989 _cell_angle_alpha 73.54070099 _cell_angle_beta 73.54070099 _cell_angle_gamma 32.79899974 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbTeCl9 _chemical_formula_sum 'Nb4 Te4 Cl36' _cell_volume 1449.32999816 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.55902500 0.14963200 0.37510800 1 Nb Nb1 1 0.44097500 0.85036800 0.62489200 1 Nb Nb2 1 0.85036800 0.44097500 0.12489200 1 Nb Nb3 1 0.14963200 0.55902500 0.87510800 1 Te Te4 1 0.72225500 0.11371400 0.16122100 1 Te Te5 1 0.27774500 0.88628600 0.83877900 1 Te Te6 1 0.88628600 0.27774500 0.33877900 1 Te Te7 1 0.11371400 0.72225500 0.66122100 1 Cl Cl8 1 0.88356700 0.94358600 0.29400800 1 Cl Cl9 1 0.49265500 0.59814300 0.64023500 1 Cl Cl10 1 0.76821300 0.62356500 0.56562500 1 Cl Cl11 1 0.78144900 0.86320300 0.17501700 1 Cl Cl12 1 0.05641400 0.11643300 0.20599200 1 Cl Cl13 1 0.52116100 0.30165000 0.06456900 1 Cl Cl14 1 0.25976500 0.01596900 0.52866100 1 Cl Cl15 1 0.50734500 0.40185700 0.35976500 1 Cl Cl16 1 0.11643300 0.05641400 0.70599200 1 Cl Cl17 1 0.01596900 0.25976500 0.02866100 1 Cl Cl18 1 0.05135200 0.89588500 0.09678300 1 Cl Cl19 1 0.47883900 0.69835000 0.93543100 1 Cl Cl20 1 0.69835000 0.47883900 0.43543100 1 Cl Cl21 1 0.94358600 0.88356700 0.79400800 1 Cl Cl22 1 0.59814300 0.49265500 0.14023500 1 Cl Cl23 1 0.62029500 0.67159300 0.73622600 1 Cl Cl24 1 0.86320300 0.78144900 0.67501700 1 Cl Cl25 1 0.67159300 0.62029500 0.23622600 1 Cl Cl26 1 0.21855100 0.13679700 0.82498300 1 Cl Cl27 1 0.37970500 0.32840700 0.26377400 1 Cl Cl28 1 0.74023500 0.98403100 0.47133900 1 Cl Cl29 1 0.62356500 0.76821300 0.06562500 1 Cl Cl30 1 0.10411500 0.94864800 0.40321700 1 Cl Cl31 1 0.40185700 0.50734500 0.85976500 1 Cl Cl32 1 0.32840700 0.37970500 0.76377400 1 Cl Cl33 1 0.98403100 0.74023500 0.97133900 1 Cl Cl34 1 0.89588500 0.05135200 0.59678300 1 Cl Cl35 1 0.36184100 0.10762400 0.62769900 1 Cl Cl36 1 0.10762400 0.36184100 0.12769900 1 Cl Cl37 1 0.94864800 0.10411500 0.90321700 1 Cl Cl38 1 0.37643500 0.23178700 0.93437500 1 Cl Cl39 1 0.30165000 0.52116100 0.56456900 1 Cl Cl40 1 0.63815900 0.89237600 0.37230100 1 Cl Cl41 1 0.13679700 0.21855100 0.32498300 1 Cl Cl42 1 0.23178700 0.37643500 0.43437500 1 Cl Cl43 1 0.89237600 0.63815900 0.87230100 1 " 29890,mp-29890,False,0.0,-3.5918915480357136,1999,"# generated using pymatgen data_Th2AuF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.72257085 _cell_length_b 8.72257085 _cell_length_c 8.72257085 _cell_angle_alpha 97.66419412 _cell_angle_beta 97.66419412 _cell_angle_gamma 137.16092072 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th2AuF11 _chemical_formula_sum 'Th4 Au2 F22' _cell_volume 420.07106983 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.35652400 0.14347600 0.50000000 1 Th Th1 1 0.85652400 0.35652400 0.21304900 1 Th Th2 1 0.14347600 0.64347600 0.78695100 1 Th Th3 1 0.64347600 0.85652400 0.50000000 1 Au Au4 1 0.50000000 0.50000000 0.00000000 1 Au Au5 1 0.00000000 0.00000000 0.00000000 1 F F6 1 0.63472800 0.39602700 0.03075500 1 F F7 1 0.36527200 0.60397300 0.96924500 1 F F8 1 0.60397300 0.63472800 0.23870100 1 F F9 1 0.39602700 0.36527200 0.76129900 1 F F10 1 0.13472800 0.10397300 0.23870100 1 F F11 1 0.89602700 0.13472800 0.03075500 1 F F12 1 0.50000000 0.00000000 0.50000000 1 F F13 1 0.00000000 0.50000000 0.50000000 1 F F14 1 0.00000000 0.00000000 0.50000000 1 F F15 1 0.50000000 0.00000000 0.00000000 1 F F16 1 0.00000000 0.50000000 0.00000000 1 F F17 1 0.50000000 0.50000000 0.50000000 1 F F18 1 0.25000000 0.55965600 0.30965600 1 F F19 1 0.94034400 0.25000000 0.69034400 1 F F20 1 0.55965600 0.25000000 0.30965600 1 F F21 1 0.25000000 0.94034400 0.69034400 1 F F22 1 0.75000000 0.44034400 0.69034400 1 F F23 1 0.05965600 0.75000000 0.30965600 1 F F24 1 0.44034400 0.75000000 0.69034400 1 F F25 1 0.75000000 0.05965600 0.30965600 1 F F26 1 0.86527200 0.89602700 0.76129900 1 F F27 1 0.10397300 0.86527200 0.96924500 1 " 15886,mp-15886,False,0.0,-1.6233311987464087,1999,"# generated using pymatgen data_Na2US3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99484439 _cell_length_b 6.99484439 _cell_length_c 7.02904469 _cell_angle_alpha 80.34943826 _cell_angle_beta 80.34943826 _cell_angle_gamma 119.95611220 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2US3 _chemical_formula_sum 'Na4 U2 S6' _cell_volume 280.74842528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.50000000 0.50000000 1 Na Na2 1 0.83959900 0.16040100 0.50000000 1 Na Na3 1 0.16040100 0.83959900 0.50000000 1 U U4 1 0.66711400 0.33288600 0.00000000 1 U U5 1 0.33288600 0.66711400 0.00000000 1 S S6 1 0.27963100 0.27963100 0.22877900 1 S S7 1 0.43290100 0.07624800 0.77381000 1 S S8 1 0.07624800 0.43290100 0.77381000 1 S S9 1 0.72036900 0.72036900 0.77122100 1 S S10 1 0.56709900 0.92375200 0.22619000 1 S S11 1 0.92375200 0.56709900 0.22619000 1 " 15887,mp-15887,False,0.0,-2.7708035969999996,1999,"# generated using pymatgen data_Sr2YIrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87991000 _cell_length_b 5.82488600 _cell_length_c 10.08386292 _cell_angle_alpha 55.10138944 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YIrO6 _chemical_formula_sum 'Sr4 Y2 Ir2 O12' _cell_volume 283.26092666 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.96410000 0.74130000 0.25079100 1 Sr Sr1 1 0.46410000 0.25870000 0.24920900 1 Sr Sr2 1 0.03590000 0.25870000 0.74920900 1 Sr Sr3 1 0.53590000 0.74130000 0.75079100 1 Y Y4 1 0.50000000 0.00000000 0.00000000 1 Y Y5 1 0.00000000 0.00000000 0.50000000 1 Ir Ir6 1 0.00000000 0.50000000 0.00000000 1 Ir Ir7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.51814900 0.80718300 0.26524700 1 O O9 1 0.01814900 0.19281700 0.23475300 1 O O10 1 0.48185100 0.19281700 0.73475300 1 O O11 1 0.98185100 0.80718300 0.76524700 1 O O12 1 0.77221900 0.65704800 0.53941400 1 O O13 1 0.27221900 0.34295200 0.96058600 1 O O14 1 0.22778100 0.34295200 0.46058600 1 O O15 1 0.72778100 0.65704800 0.03941400 1 O O16 1 0.19958500 0.73389100 0.03745800 1 O O17 1 0.69958500 0.26610900 0.46254200 1 O O18 1 0.80041500 0.26610900 0.96254200 1 O O19 1 0.30041500 0.73389100 0.53745800 1 " 15895,mp-15895,False,0.00945179055555112,-0.6909523690625002,1999,"# generated using pymatgen data_Cu2SiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42513233 _cell_length_b 6.42513233 _cell_length_c 6.33687186 _cell_angle_alpha 81.04735880 _cell_angle_beta 81.04735880 _cell_angle_gamma 120.78498183 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2SiS3 _chemical_formula_sum 'Cu4 Si2 S6' _cell_volume 213.30002513 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.24821600 0.75838100 0.00258100 1 Cu Cu1 1 0.75838100 0.24821600 0.50258100 1 Cu Cu2 1 0.41309800 0.58818200 0.50083900 1 Cu Cu3 1 0.58818200 0.41309800 0.00083900 1 Si Si4 1 0.93994400 0.10908200 0.97941300 1 Si Si5 1 0.10908200 0.93994400 0.47941300 1 S S6 1 0.64668300 0.12391100 0.88184400 1 S S7 1 0.12391100 0.64668300 0.38184400 1 S S8 1 0.81344400 0.96514500 0.35505300 1 S S9 1 0.96514500 0.81344400 0.85505300 1 S S10 1 0.29051300 0.45920100 0.88296900 1 S S11 1 0.45920100 0.29051300 0.38296900 1 " 18212,mp-18212,False,0.006695590937500384,-2.4653911251891762,1999,"# generated using pymatgen data_Na2CoP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82324700 _cell_length_b 7.82324700 _cell_length_c 10.42695400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CoP2O7 _chemical_formula_sum 'Na8 Co4 P8 O28' _cell_volume 638.16288456 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.19431100 0.80568900 0.50000000 1 Na Na1 1 0.69431100 0.69431100 0.00000000 1 Na Na2 1 0.30568900 0.30568900 0.00000000 1 Na Na3 1 0.80568900 0.19431100 0.50000000 1 Na Na4 1 0.14598600 0.85401400 0.00000000 1 Na Na5 1 0.64598600 0.64598600 0.50000000 1 Na Na6 1 0.35401400 0.35401400 0.50000000 1 Na Na7 1 0.85401400 0.14598600 0.00000000 1 Co Co8 1 0.00000000 0.50000000 0.75000000 1 Co Co9 1 0.00000000 0.50000000 0.25000000 1 Co Co10 1 0.50000000 0.00000000 0.75000000 1 Co Co11 1 0.50000000 0.00000000 0.25000000 1 P P12 1 0.63831300 0.36168700 0.78938800 1 P P13 1 0.36168700 0.63831300 0.78938800 1 P P14 1 0.36168700 0.63831300 0.21061200 1 P P15 1 0.86168700 0.86168700 0.28938800 1 P P16 1 0.13831300 0.13831300 0.28938800 1 P P17 1 0.86168700 0.86168700 0.71061200 1 P P18 1 0.13831300 0.13831300 0.71061200 1 P P19 1 0.63831300 0.36168700 0.21061200 1 O O20 1 0.50000000 0.50000000 0.84594900 1 O O21 1 0.00000000 0.00000000 0.34594900 1 O O22 1 0.00000000 0.00000000 0.65405100 1 O O23 1 0.50000000 0.50000000 0.15405100 1 O O24 1 0.19341300 0.58049300 0.14609800 1 O O25 1 0.80658700 0.41950700 0.14609800 1 O O26 1 0.58049300 0.19341300 0.85390200 1 O O27 1 0.08049300 0.30658700 0.64609800 1 O O28 1 0.91950700 0.69341300 0.64609800 1 O O29 1 0.30658700 0.08049300 0.35390200 1 O O30 1 0.69341300 0.91950700 0.35390200 1 O O31 1 0.41950700 0.80658700 0.85390200 1 O O32 1 0.80658700 0.41950700 0.85390200 1 O O33 1 0.19341300 0.58049300 0.85390200 1 O O34 1 0.41950700 0.80658700 0.14609800 1 O O35 1 0.91950700 0.69341300 0.35390200 1 O O36 1 0.08049300 0.30658700 0.35390200 1 O O37 1 0.69341300 0.91950700 0.64609800 1 O O38 1 0.30658700 0.08049300 0.64609800 1 O O39 1 0.58049300 0.19341300 0.14609800 1 O O40 1 0.63689500 0.36310500 0.35574500 1 O O41 1 0.13689500 0.13689500 0.85574500 1 O O42 1 0.86310500 0.86310500 0.85574500 1 O O43 1 0.13689500 0.13689500 0.14425500 1 O O44 1 0.86310500 0.86310500 0.14425500 1 O O45 1 0.36310500 0.63689500 0.35574500 1 O O46 1 0.36310500 0.63689500 0.64425500 1 O O47 1 0.63689500 0.36310500 0.64425500 1 " 22532,mp-22532,False,0.003783762555555903,-0.6212913711111104,1999,"# generated using pymatgen data_TbTiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05133500 _cell_length_b 4.05133500 _cell_length_c 7.57232200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbTiSi _chemical_formula_sum 'Tb2 Ti2 Si2' _cell_volume 124.28690840 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.34550100 1 Tb Tb1 1 0.50000000 0.00000000 0.65449900 1 Ti Ti2 1 0.00000000 0.00000000 0.00000000 1 Ti Ti3 1 0.50000000 0.50000000 0.00000000 1 Si Si4 1 0.00000000 0.50000000 0.76472900 1 Si Si5 1 0.50000000 0.00000000 0.23527100 1 " 669345,mp-669345,False,0.0003421707954531783,-1.512032186818182,1999,"# generated using pymatgen data_TaTeCl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.80802574 _cell_length_b 11.80802574 _cell_length_c 20.08940820 _cell_angle_alpha 73.73587660 _cell_angle_beta 73.73587660 _cell_angle_gamma 32.86459495 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTeCl9 _chemical_formula_sum 'Ta4 Te4 Cl36' _cell_volume 1453.76737467 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.44239400 0.84807100 0.62573900 1 Ta Ta1 1 0.15192900 0.55760600 0.87426100 1 Ta Ta2 1 0.55760600 0.15192900 0.37426100 1 Ta Ta3 1 0.84807100 0.44239400 0.12573900 1 Te Te4 1 0.27896700 0.88477000 0.83985500 1 Te Te5 1 0.72103300 0.11523000 0.16014500 1 Te Te6 1 0.11523000 0.72103300 0.66014500 1 Te Te7 1 0.88477000 0.27896700 0.33985500 1 Cl Cl8 1 0.77830600 0.86729700 0.17387000 1 Cl Cl9 1 0.89690700 0.04940100 0.59690900 1 Cl Cl10 1 0.05198900 0.12105000 0.20549900 1 Cl Cl11 1 0.10216200 0.36589500 0.12802500 1 Cl Cl12 1 0.98598600 0.73938600 0.96959300 1 Cl Cl13 1 0.40372400 0.50493200 0.86026300 1 Cl Cl14 1 0.47992300 0.69664500 0.93613500 1 Cl Cl15 1 0.36589500 0.10216200 0.62802500 1 Cl Cl16 1 0.59627600 0.49506800 0.13973700 1 Cl Cl17 1 0.30335500 0.52007700 0.56386500 1 Cl Cl18 1 0.86729700 0.77830600 0.67387000 1 Cl Cl19 1 0.63410500 0.89783800 0.37197500 1 Cl Cl20 1 0.26061400 0.01401400 0.53040700 1 Cl Cl21 1 0.22169400 0.13270300 0.82613000 1 Cl Cl22 1 0.89783800 0.63410500 0.87197500 1 Cl Cl23 1 0.62472400 0.76572000 0.06609600 1 Cl Cl24 1 0.69664500 0.47992300 0.43613500 1 Cl Cl25 1 0.95059900 0.10309300 0.90309100 1 Cl Cl26 1 0.67003400 0.62080900 0.23542200 1 Cl Cl27 1 0.62080900 0.67003400 0.73542200 1 Cl Cl28 1 0.10309300 0.95059900 0.40309100 1 Cl Cl29 1 0.49506800 0.59627600 0.63973700 1 Cl Cl30 1 0.37919100 0.32996600 0.26457800 1 Cl Cl31 1 0.73938600 0.98598600 0.46959300 1 Cl Cl32 1 0.04940100 0.89690700 0.09690900 1 Cl Cl33 1 0.01401400 0.26061400 0.03040700 1 Cl Cl34 1 0.94801100 0.87895000 0.79450100 1 Cl Cl35 1 0.87895000 0.94801100 0.29450100 1 Cl Cl36 1 0.50493200 0.40372400 0.36026300 1 Cl Cl37 1 0.76572000 0.62472400 0.56609600 1 Cl Cl38 1 0.32996600 0.37919100 0.76457800 1 Cl Cl39 1 0.23428000 0.37527600 0.43390400 1 Cl Cl40 1 0.12105000 0.05198900 0.70549900 1 Cl Cl41 1 0.52007700 0.30335500 0.06386500 1 Cl Cl42 1 0.37527600 0.23428000 0.93390400 1 Cl Cl43 1 0.13270300 0.22169400 0.32613000 1 " 15900,mp-15900,False,0.03218541388392904,-2.7231891522321425,1999,"# generated using pymatgen data_Sr3Sc2Cu2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.39607482 _cell_length_b 13.39607482 _cell_length_c 13.39607482 _cell_angle_alpha 162.41089532 _cell_angle_beta 162.41089532 _cell_angle_gamma 24.97443070 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Sc2Cu2S2O5 _chemical_formula_sum 'Sr3 Sc2 Cu2 S2 O5' _cell_volume 219.46460362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1 Sr Sr1 1 0.64488100 0.64488100 0.00000000 1 Sr Sr2 1 0.35511900 0.35511900 0.00000000 1 Sc Sc3 1 0.92370900 0.92370900 0.00000000 1 Sc Sc4 1 0.07629100 0.07629100 0.00000000 1 Cu Cu5 1 0.75000000 0.25000000 0.50000000 1 Cu Cu6 1 0.25000000 0.75000000 0.50000000 1 S S7 1 0.80081900 0.80081900 0.00000000 1 S S8 1 0.19918100 0.19918100 0.00000000 1 O O9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.91328100 0.41328100 0.50000000 1 O O11 1 0.41328100 0.91328100 0.50000000 1 O O12 1 0.58671900 0.08671900 0.50000000 1 O O13 1 0.08671900 0.58671900 0.50000000 1 " 22533,mp-22533,False,0.0009013742424146542,-2.5752618593573673,1999,"# generated using pymatgen data_Ca3MnNiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40531844 _cell_length_b 6.40530848 _cell_length_c 6.40531004 _cell_angle_alpha 92.16063131 _cell_angle_beta 92.16103074 _cell_angle_gamma 92.16098034 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3MnNiO6 _chemical_formula_sum 'Ca6 Mn2 Ni2 O12' _cell_volume 262.22217134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000100 0.61083600 0.88916500 1 Ca Ca1 1 0.38916500 0.11083600 0.74999900 1 Ca Ca2 1 0.11083600 0.74999900 0.38916400 1 Ca Ca3 1 0.74999900 0.38916500 0.11083500 1 Ca Ca4 1 0.61083500 0.88916500 0.25000100 1 Ca Ca5 1 0.88916400 0.25000100 0.61083600 1 Mn Mn6 1 0.50000300 0.50000100 0.50000200 1 Mn Mn7 1 0.99999600 0.99999600 0.99999900 1 Ni Ni8 1 0.74999900 0.75000000 0.74999900 1 Ni Ni9 1 0.25000000 0.25000100 0.24999900 1 O O10 1 0.54151500 0.21083000 0.42136600 1 O O11 1 0.45848400 0.78917100 0.57863200 1 O O12 1 0.78917300 0.57863400 0.45848400 1 O O13 1 0.57863400 0.45848600 0.78917000 1 O O14 1 0.71082600 0.04151700 0.92136700 1 O O15 1 0.04151500 0.92136700 0.71082900 1 O O16 1 0.07863300 0.28917100 0.95848600 1 O O17 1 0.95848500 0.07863300 0.28917100 1 O O18 1 0.28917400 0.95848500 0.07863300 1 O O19 1 0.42136600 0.54151400 0.21083000 1 O O20 1 0.21082700 0.42136600 0.54151500 1 O O21 1 0.92136700 0.71082900 0.04151500 1 " 15904,mp-15904,False,0.014631067037035095,-3.2007856555555554,1999,"# generated using pymatgen data_BaGd2ZnO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81990500 _cell_length_b 7.23504300 _cell_length_c 12.58583300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGd2ZnO5 _chemical_formula_sum 'Ba4 Gd8 Zn4 O20' _cell_volume 529.95497934 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.07681500 0.10098000 1 Ba Ba1 1 0.75000000 0.42318500 0.60098000 1 Ba Ba2 1 0.25000000 0.57681500 0.39902000 1 Ba Ba3 1 0.25000000 0.92318500 0.89902000 1 Gd Gd4 1 0.25000000 0.39829700 0.07446600 1 Gd Gd5 1 0.75000000 0.61756100 0.20784500 1 Gd Gd6 1 0.75000000 0.88243900 0.70784500 1 Gd Gd7 1 0.25000000 0.11756100 0.29215500 1 Gd Gd8 1 0.75000000 0.60170300 0.92553400 1 Gd Gd9 1 0.75000000 0.89829700 0.42553400 1 Gd Gd10 1 0.25000000 0.10170300 0.57446600 1 Gd Gd11 1 0.25000000 0.38243900 0.79215500 1 Zn Zn12 1 0.25000000 0.80811000 0.14964700 1 Zn Zn13 1 0.75000000 0.19189000 0.85035300 1 Zn Zn14 1 0.75000000 0.30811000 0.35035300 1 Zn Zn15 1 0.25000000 0.69189000 0.64964700 1 O O16 1 0.25000000 0.42901000 0.59916300 1 O O17 1 0.75000000 0.57099000 0.40083700 1 O O18 1 0.75000000 0.92901000 0.90083700 1 O O19 1 0.25000000 0.07099000 0.09916300 1 O O20 1 0.00233500 0.85508400 0.27530600 1 O O21 1 0.50233500 0.14491600 0.72469400 1 O O22 1 0.99766500 0.35508400 0.22469400 1 O O23 1 0.49766500 0.64491600 0.77530600 1 O O24 1 0.99766500 0.14491600 0.72469400 1 O O25 1 0.49766500 0.85508400 0.27530600 1 O O26 1 0.00233500 0.64491600 0.77530600 1 O O27 1 0.50233500 0.35508400 0.22469400 1 O O28 1 0.49640100 0.66525200 0.06582900 1 O O29 1 0.99640100 0.33474800 0.93417100 1 O O30 1 0.50359900 0.16525200 0.43417100 1 O O31 1 0.00359900 0.83474800 0.56582900 1 O O32 1 0.99640100 0.16525200 0.43417100 1 O O33 1 0.49640100 0.83474800 0.56582900 1 O O34 1 0.00359900 0.66525200 0.06582900 1 O O35 1 0.50359900 0.33474800 0.93417100 1 " 669645,mp-669645,False,0.002973578636363605,-0.4089861609090907,1999,"# generated using pymatgen data_Nd5In11Ni6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.37499519 _cell_length_b 10.37499519 _cell_length_c 4.41144000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.19343759 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd5In11Ni6 _chemical_formula_sum 'Nd5 In11 Ni6' _cell_volume 474.84701209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.96314300 0.68982000 0.00000000 1 Nd Nd1 1 0.03685700 0.31018000 0.00000000 1 Nd Nd2 1 0.68982000 0.96314300 0.00000000 1 Nd Nd3 1 0.50000000 0.50000000 0.50000000 1 Nd Nd4 1 0.31018000 0.03685700 0.00000000 1 In In5 1 0.15089600 0.53638300 0.50000000 1 In In6 1 0.16047800 0.83952200 0.50000000 1 In In7 1 0.27506000 0.27506000 0.50000000 1 In In8 1 0.53638300 0.15089600 0.50000000 1 In In9 1 0.72494000 0.72494000 0.50000000 1 In In10 1 0.30395800 0.69604200 0.00000000 1 In In11 1 0.69604200 0.30395800 0.00000000 1 In In12 1 0.46361700 0.84910400 0.50000000 1 In In13 1 0.84910400 0.46361700 0.50000000 1 In In14 1 0.83952200 0.16047800 0.50000000 1 In In15 1 0.00000000 0.00000000 0.00000000 1 Ni Ni16 1 0.09403600 0.09403600 0.50000000 1 Ni Ni17 1 0.90596400 0.90596400 0.50000000 1 Ni Ni18 1 0.72074100 0.55471700 0.00000000 1 Ni Ni19 1 0.27925900 0.44528300 0.00000000 1 Ni Ni20 1 0.44528300 0.27925900 0.00000000 1 Ni Ni21 1 0.55471700 0.72074100 0.00000000 1 " 15905,mp-15905,False,0.026553713409093405,-1.032549807698863,1999,"# generated using pymatgen data_Rb2Mo9S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.24924775 _cell_length_b 13.24924775 _cell_length_c 13.24924823 _cell_angle_alpha 41.99949996 _cell_angle_beta 41.99949996 _cell_angle_gamma 41.99950205 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Mo9S11 _chemical_formula_sum 'Rb4 Mo18 S22' _cell_volume 941.95253246 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.94867800 0.94867800 0.94867800 1 Rb Rb1 1 0.05132200 0.05132200 0.05132200 1 Rb Rb2 1 0.55132200 0.55132200 0.55132200 1 Rb Rb3 1 0.44867800 0.44867800 0.44867800 1 Mo Mo4 1 0.52918400 0.85391700 0.67789900 1 Mo Mo5 1 0.67789900 0.52918400 0.85391700 1 Mo Mo6 1 0.85391700 0.67789900 0.52918400 1 Mo Mo7 1 0.97081600 0.82210100 0.64608300 1 Mo Mo8 1 0.64608300 0.97081600 0.82210100 1 Mo Mo9 1 0.82210100 0.64608300 0.97081600 1 Mo Mo10 1 0.47081600 0.14608300 0.32210100 1 Mo Mo11 1 0.32210100 0.47081600 0.14608300 1 Mo Mo12 1 0.14608300 0.32210100 0.47081600 1 Mo Mo13 1 0.02918400 0.17789900 0.35391700 1 Mo Mo14 1 0.35391700 0.02918400 0.17789900 1 Mo Mo15 1 0.17789900 0.35391700 0.02918400 1 Mo Mo16 1 0.91626500 0.58373500 0.75000000 1 Mo Mo17 1 0.75000000 0.91626500 0.58373500 1 Mo Mo18 1 0.58373500 0.75000000 0.91626500 1 Mo Mo19 1 0.08373500 0.41626500 0.25000000 1 Mo Mo20 1 0.25000000 0.08373500 0.41626500 1 Mo Mo21 1 0.41626500 0.25000000 0.08373500 1 S S22 1 0.44970200 0.05029800 0.75000000 1 S S23 1 0.28939100 0.01797900 0.61704600 1 S S24 1 0.05029800 0.75000000 0.44970200 1 S S25 1 0.01797900 0.61704600 0.28939100 1 S S26 1 0.86370900 0.86370900 0.86370900 1 S S27 1 0.63629100 0.63629100 0.63629100 1 S S28 1 0.13629100 0.13629100 0.13629100 1 S S29 1 0.36370900 0.36370900 0.36370900 1 S S30 1 0.11704600 0.51797900 0.78939100 1 S S31 1 0.78939100 0.11704600 0.51797900 1 S S32 1 0.51797900 0.78939100 0.11704600 1 S S33 1 0.38295400 0.71060900 0.98202100 1 S S34 1 0.98202100 0.38295400 0.71060900 1 S S35 1 0.71060900 0.98202100 0.38295400 1 S S36 1 0.88295400 0.48202100 0.21060900 1 S S37 1 0.21060900 0.88295400 0.48202100 1 S S38 1 0.48202100 0.21060900 0.88295400 1 S S39 1 0.61704600 0.28939100 0.01797900 1 S S40 1 0.25000000 0.55029800 0.94970200 1 S S41 1 0.55029800 0.94970200 0.25000000 1 S S42 1 0.94970200 0.25000000 0.55029800 1 S S43 1 0.75000000 0.44970200 0.05029800 1 " 29888,mp-29888,False,0.0,-0.9665409743750004,1999,"# generated using pymatgen data_Er(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.45847420 _cell_length_b 9.45847420 _cell_length_c 5.57080000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000142 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(ClO4)3 _chemical_formula_sum 'Er2 Cl6 O24' _cell_volume 431.60886853 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.33333300 0.66666700 0.75000000 1 Er Er1 1 0.66666700 0.33333300 0.25000000 1 Cl Cl2 1 0.70467000 0.60891900 0.75000000 1 Cl Cl3 1 0.09575100 0.70467000 0.25000000 1 Cl Cl4 1 0.60891900 0.90424900 0.25000000 1 Cl Cl5 1 0.39108100 0.09575100 0.75000000 1 Cl Cl6 1 0.90424900 0.29533000 0.75000000 1 Cl Cl7 1 0.29533000 0.39108100 0.25000000 1 O O8 1 0.80766500 0.78070100 0.75000000 1 O O9 1 0.02696400 0.80766500 0.25000000 1 O O10 1 0.78070100 0.97303600 0.25000000 1 O O11 1 0.21929900 0.02696400 0.75000000 1 O O12 1 0.97303600 0.19233500 0.75000000 1 O O13 1 0.19233500 0.21929900 0.25000000 1 O O14 1 0.79821900 0.26031700 0.53768100 1 O O15 1 0.53790200 0.79821900 0.03768100 1 O O16 1 0.46872400 0.44276000 0.25000000 1 O O17 1 0.02596400 0.46872400 0.75000000 1 O O18 1 0.44276000 0.97403600 0.75000000 1 O O19 1 0.55724000 0.02596400 0.25000000 1 O O20 1 0.97403600 0.53127600 0.25000000 1 O O21 1 0.53127600 0.55724000 0.75000000 1 O O22 1 0.79821900 0.26031700 0.96231900 1 O O23 1 0.53790200 0.79821900 0.46231900 1 O O24 1 0.26031700 0.46209800 0.46231900 1 O O25 1 0.73968300 0.53790200 0.96231900 1 O O26 1 0.46209800 0.20178100 0.96231900 1 O O27 1 0.20178100 0.73968300 0.46231900 1 O O28 1 0.20178100 0.73968300 0.03768100 1 O O29 1 0.46209800 0.20178100 0.53768100 1 O O30 1 0.73968300 0.53790200 0.53768100 1 O O31 1 0.26031700 0.46209800 0.03768100 1 " 558122,mp-558122,False,0.0,-2.623180674375,1999,"# generated using pymatgen data_GdSClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63951000 _cell_length_b 6.88483900 _cell_length_c 9.54909169 _cell_angle_alpha 74.93489543 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdSClO4 _chemical_formula_sum 'Gd4 S4 Cl4 O16' _cell_volume 421.50538789 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.09538700 0.82678000 0.23651300 1 Gd Gd1 1 0.59538700 0.67322000 0.76348700 1 Gd Gd2 1 0.90461300 0.17322000 0.76348700 1 Gd Gd3 1 0.40461300 0.32678000 0.23651300 1 S S4 1 0.05932600 0.70849100 0.64365100 1 S S5 1 0.55932600 0.79150900 0.35634900 1 S S6 1 0.44067400 0.20849100 0.64365100 1 S S7 1 0.94067400 0.29150900 0.35634900 1 Cl Cl8 1 0.13954000 0.18912300 0.03023200 1 Cl Cl9 1 0.36046000 0.68912300 0.03023200 1 Cl Cl10 1 0.63954000 0.31087700 0.96976800 1 Cl Cl11 1 0.86046000 0.81087700 0.96976800 1 O O12 1 0.42790300 0.96792300 0.27873600 1 O O13 1 0.07209700 0.46792300 0.27873600 1 O O14 1 0.94214200 0.88738300 0.65581800 1 O O15 1 0.24611300 0.19530800 0.71882900 1 O O16 1 0.41241000 0.20415900 0.49250700 1 O O17 1 0.05785800 0.11261700 0.34418200 1 O O18 1 0.44214200 0.61261700 0.34418200 1 O O19 1 0.25388700 0.69530800 0.71882900 1 O O20 1 0.91241000 0.29584100 0.50749300 1 O O21 1 0.58759000 0.79584100 0.50749300 1 O O22 1 0.55785800 0.38738300 0.65581800 1 O O23 1 0.57209700 0.03207700 0.72126400 1 O O24 1 0.92790300 0.53207700 0.72126400 1 O O25 1 0.08759000 0.70415900 0.49250700 1 O O26 1 0.74611300 0.30469200 0.28117100 1 O O27 1 0.75388700 0.80469200 0.28117100 1 " 29882,mp-29882,False,0.009718322000000779,-1.4832804910862063,1999,"# generated using pymatgen data_CsPdCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.94113911 _cell_length_b 9.94113911 _cell_length_c 9.94113911 _cell_angle_alpha 124.74724088 _cell_angle_beta 115.07152322 _cell_angle_gamma 90.36059420 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPdCl3 _chemical_formula_sum 'Cs4 Pd4 Cl12' _cell_volume 689.46796550 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.17553700 0.42553700 0.25000000 1 Cs Cs1 1 0.82446300 0.07446300 0.25000000 1 Cs Cs2 1 0.82446300 0.57446300 0.75000000 1 Cs Cs3 1 0.17553700 0.92553700 0.75000000 1 Pd Pd4 1 0.59469600 0.94840400 0.64629200 1 Pd Pd5 1 0.40530400 0.05159600 0.35370800 1 Pd Pd6 1 0.69788900 0.55159600 0.14629200 1 Pd Pd7 1 0.30211100 0.44840400 0.85370800 1 Cl Cl8 1 0.66649400 0.10378200 0.56271100 1 Cl Cl9 1 0.33350600 0.89621800 0.43728900 1 Cl Cl10 1 0.45892900 0.39621800 0.06271100 1 Cl Cl11 1 0.54107100 0.60378200 0.93728900 1 Cl Cl12 1 0.85326700 0.00399800 0.84927000 1 Cl Cl13 1 0.14673300 0.99600200 0.15073000 1 Cl Cl14 1 0.84527200 0.49600200 0.34927000 1 Cl Cl15 1 0.15472800 0.50399800 0.65073000 1 Cl Cl16 1 0.07527100 0.29294500 0.78232700 1 Cl Cl17 1 0.92472900 0.70705500 0.21767300 1 Cl Cl18 1 0.48938200 0.20705500 0.28232700 1 Cl Cl19 1 0.51061800 0.79294500 0.71767300 1 " 29883,mp-29883,False,0.006040142499999845,-2.028770158888889,1999,"# generated using pymatgen data_Rb3PbCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49335700 _cell_length_b 8.95980600 _cell_length_c 15.96359900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3PbCl5 _chemical_formula_sum 'Rb12 Pb4 Cl20' _cell_volume 1214.81122259 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.96702600 0.26162600 0.04590000 1 Rb Rb1 1 0.46702600 0.23837400 0.95410000 1 Rb Rb2 1 0.53297400 0.76162600 0.45410000 1 Rb Rb3 1 0.03297400 0.73837400 0.54590000 1 Rb Rb4 1 0.03297400 0.73837400 0.95410000 1 Rb Rb5 1 0.53297400 0.76162600 0.04590000 1 Rb Rb6 1 0.46702600 0.23837400 0.54590000 1 Rb Rb7 1 0.96702600 0.26162600 0.45410000 1 Rb Rb8 1 0.13679600 0.07905700 0.75000000 1 Rb Rb9 1 0.63679600 0.42094300 0.25000000 1 Rb Rb10 1 0.36320400 0.57905700 0.75000000 1 Rb Rb11 1 0.86320400 0.92094300 0.25000000 1 Pb Pb12 1 0.63914800 0.93944400 0.75000000 1 Pb Pb13 1 0.13914800 0.56055600 0.25000000 1 Pb Pb14 1 0.86085200 0.43944400 0.75000000 1 Pb Pb15 1 0.36085200 0.06055600 0.25000000 1 Cl Cl16 1 0.12728500 0.38990200 0.87480800 1 Cl Cl17 1 0.62728500 0.11009800 0.12519200 1 Cl Cl18 1 0.37271500 0.88990200 0.62519200 1 Cl Cl19 1 0.87271500 0.61009800 0.37480800 1 Cl Cl20 1 0.87271500 0.61009800 0.12519200 1 Cl Cl21 1 0.37271500 0.88990200 0.87480800 1 Cl Cl22 1 0.62728500 0.11009800 0.37480800 1 Cl Cl23 1 0.12728500 0.38990200 0.62519200 1 Cl Cl24 1 0.17610800 0.95479600 0.11404900 1 Cl Cl25 1 0.67610800 0.54520400 0.88595100 1 Cl Cl26 1 0.32389200 0.45479600 0.38595100 1 Cl Cl27 1 0.82389200 0.04520400 0.61404900 1 Cl Cl28 1 0.82389200 0.04520400 0.88595100 1 Cl Cl29 1 0.32389200 0.45479600 0.11404900 1 Cl Cl30 1 0.67610800 0.54520400 0.61404900 1 Cl Cl31 1 0.17610800 0.95479600 0.38595100 1 Cl Cl32 1 0.02059800 0.27739700 0.25000000 1 Cl Cl33 1 0.52059800 0.22260300 0.75000000 1 Cl Cl34 1 0.47940200 0.77739700 0.25000000 1 Cl Cl35 1 0.97940200 0.72260300 0.75000000 1 " 669391,mp-669391,False,6.884499999681992e-05,-0.8049189926190472,1999,"# generated using pymatgen data_Ca4Zn2Cu3P5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04387210 _cell_length_b 4.04387210 _cell_length_c 37.25649600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000168 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4Zn2Cu3P5 _chemical_formula_sum 'Ca8 Zn4 Cu6 P10' _cell_volume 527.62753788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.80289900 1 Ca Ca1 1 0.00000000 0.00000000 0.30289900 1 Ca Ca2 1 0.00000000 0.00000000 0.90855500 1 Ca Ca3 1 0.00000000 0.00000000 0.09144500 1 Ca Ca4 1 0.00000000 0.00000000 0.40855500 1 Ca Ca5 1 0.00000000 0.00000000 0.59144500 1 Ca Ca6 1 0.00000000 0.00000000 0.69710100 1 Ca Ca7 1 0.00000000 0.00000000 0.19710100 1 Zn Zn8 1 0.66666700 0.33333300 0.47567400 1 Zn Zn9 1 0.33333300 0.66666700 0.97567400 1 Zn Zn10 1 0.33333300 0.66666700 0.52432600 1 Zn Zn11 1 0.66666700 0.33333300 0.02432600 1 Cu Cu12 1 0.33333300 0.66666700 0.75000000 1 Cu Cu13 1 0.66666700 0.33333300 0.64385600 1 Cu Cu14 1 0.33333300 0.66666700 0.35614400 1 Cu Cu15 1 0.66666700 0.33333300 0.25000000 1 Cu Cu16 1 0.33333300 0.66666700 0.14385600 1 Cu Cu17 1 0.66666700 0.33333300 0.85614400 1 P P18 1 0.66666700 0.33333300 0.35559000 1 P P19 1 0.66666700 0.33333300 0.54381700 1 P P20 1 0.33333300 0.66666700 0.85559000 1 P P21 1 0.33333300 0.66666700 0.45618300 1 P P22 1 0.66666700 0.33333300 0.95618300 1 P P23 1 0.66666700 0.33333300 0.14441000 1 P P24 1 0.33333300 0.66666700 0.04381700 1 P P25 1 0.66666700 0.33333300 0.75000000 1 P P26 1 0.33333300 0.66666700 0.64441000 1 P P27 1 0.33333300 0.66666700 0.25000000 1 " 1202194,mp-1202194,False,0.0,-0.6499354392598004,1999,"# generated using pymatgen data_Cs2Hg(BSe)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.11274400 _cell_length_b 10.95044036 _cell_length_c 11.27099281 _cell_angle_alpha 100.09265820 _cell_angle_beta 90.47927536 _cell_angle_gamma 116.07080375 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Hg(BSe)9 _chemical_formula_sum 'Cs4 Hg2 B18 Se18' _cell_volume 1098.63722285 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.20473600 0.82656700 0.99812000 1 Cs Cs1 1 0.79526400 0.17343300 0.00188000 1 Cs Cs2 1 0.82328900 0.65438100 0.48524300 1 Cs Cs3 1 0.17671100 0.34561900 0.51475700 1 Hg Hg4 1 0.67202000 0.67489200 0.92548000 1 Hg Hg5 1 0.32798000 0.32510800 0.07452000 1 B B6 1 0.48668900 0.83979500 0.45032100 1 B B7 1 0.51331100 0.16020500 0.54967900 1 B B8 1 0.34032600 0.88030300 0.41432000 1 B B9 1 0.65967400 0.11969700 0.58568000 1 B B10 1 0.51394300 0.95649300 0.35119500 1 B B11 1 0.48605700 0.04350700 0.64880500 1 B B12 1 0.66033700 0.99281800 0.46165100 1 B B13 1 0.33966300 0.00718200 0.53834900 1 B B14 1 0.57763600 0.93957000 0.59613600 1 B B15 1 0.42236400 0.06043000 0.40386400 1 B B16 1 0.38209300 0.87158400 0.56639100 1 B B17 1 0.61790700 0.12841600 0.43360900 1 B B18 1 0.25667500 0.58979100 0.28807100 1 B B19 1 0.74332500 0.41020900 0.71192900 1 B B20 1 0.43478100 0.72031600 0.74184700 1 B B21 1 0.56521900 0.27968400 0.25815300 1 B B22 1 0.74593800 0.90822500 0.22015000 1 B B23 1 0.25406200 0.09177500 0.77985000 1 Se Se24 1 0.44870200 0.64419300 0.37680200 1 Se Se25 1 0.55129800 0.35580700 0.62319800 1 Se Se26 1 0.16699900 0.72039900 0.30808900 1 Se Se27 1 0.83300100 0.27960100 0.69191100 1 Se Se28 1 0.55222700 0.89999600 0.17983300 1 Se Se29 1 0.44777300 0.10000400 0.82016700 1 Se Se30 1 0.83546200 0.97488200 0.39022800 1 Se Se31 1 0.16453800 0.02511800 0.60977200 1 Se Se32 1 0.63800600 0.84879700 0.71404100 1 Se Se33 1 0.36199400 0.15120300 0.28595900 1 Se Se34 1 0.26278700 0.72064600 0.65709800 1 Se Se35 1 0.73721300 0.27935400 0.34290200 1 Se Se36 1 0.14015800 0.40739100 0.18773400 1 Se Se37 1 0.85984200 0.59260900 0.81226600 1 Se Se38 1 0.86390200 0.86463900 0.10045000 1 Se Se39 1 0.13609800 0.13536100 0.89955000 1 Se Se40 1 0.39596300 0.59327300 0.85304100 1 Se Se41 1 0.60403700 0.40672700 0.14695900 1 " 669387,mp-669387,False,0.0,-0.8880046405555561,1999,"# generated using pymatgen data_Sr2P6Rh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.20546000 _cell_length_b 11.20546000 _cell_length_c 4.14668800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2P6Rh7 _chemical_formula_sum 'Sr4 P12 Rh14' _cell_volume 520.66782287 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.16146200 0.66146200 0.75131100 1 Sr Sr1 1 0.33853800 0.16146200 0.24868900 1 Sr Sr2 1 0.66146200 0.83853800 0.24868900 1 Sr Sr3 1 0.83853800 0.33853800 0.75131100 1 P P4 1 0.85806600 0.11093400 0.27646600 1 P P5 1 0.35806600 0.38906600 0.72353400 1 P P6 1 0.57261300 0.07261300 0.76537400 1 P P7 1 0.64193400 0.61093400 0.72353400 1 P P8 1 0.61093400 0.35806600 0.27646600 1 P P9 1 0.07261300 0.42738700 0.23462600 1 P P10 1 0.38906600 0.64193400 0.27646600 1 P P11 1 0.92738700 0.57261300 0.23462600 1 P P12 1 0.11093400 0.14193400 0.72353400 1 P P13 1 0.42738700 0.92738700 0.76537400 1 P P14 1 0.14193400 0.88906600 0.27646600 1 P P15 1 0.88906600 0.85806600 0.72353400 1 Rh Rh16 1 0.53744100 0.27614800 0.75561900 1 Rh Rh17 1 0.03744100 0.22385200 0.24438100 1 Rh Rh18 1 0.72385200 0.53744100 0.24438100 1 Rh Rh19 1 0.27614800 0.46255900 0.24438100 1 Rh Rh20 1 0.34749200 0.84749200 0.26359700 1 Rh Rh21 1 0.84749200 0.65250800 0.73640300 1 Rh Rh22 1 0.96255900 0.77614800 0.24438100 1 Rh Rh23 1 0.22385200 0.96255900 0.75561900 1 Rh Rh24 1 0.77614800 0.03744100 0.75561900 1 Rh Rh25 1 0.00000000 0.00000000 0.00000000 1 Rh Rh26 1 0.15250800 0.34749200 0.73640300 1 Rh Rh27 1 0.46255900 0.72385200 0.75561900 1 Rh Rh28 1 0.50000000 0.50000000 0.00000000 1 Rh Rh29 1 0.65250800 0.15250800 0.26359700 1 " 29884,mp-29884,False,0.0,-0.42569459309523794,1999,"# generated using pymatgen data_ZnNi10P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64932855 _cell_length_b 7.64932855 _cell_length_c 9.34364500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000472 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi10P3 _chemical_formula_sum 'Zn3 Ni30 P9' _cell_volume 473.47120309 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.66666700 0.33333300 0.36017800 1 Zn Zn1 1 0.33333300 0.66666700 0.63982200 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.00000000 0.00000000 0.62123400 1 Ni Ni4 1 0.00000000 0.34054400 0.50000000 1 Ni Ni5 1 0.65945600 0.65945600 0.50000000 1 Ni Ni6 1 0.65945600 0.00000000 0.50000000 1 Ni Ni7 1 0.00000000 0.65945600 0.50000000 1 Ni Ni8 1 0.34054400 0.34054400 0.50000000 1 Ni Ni9 1 0.18266700 0.81733300 0.06639700 1 Ni Ni10 1 0.18266700 0.36533400 0.06639700 1 Ni Ni11 1 0.63466600 0.81733300 0.06639700 1 Ni Ni12 1 0.36533400 0.18266700 0.93360300 1 Ni Ni13 1 0.34054400 0.00000000 0.50000000 1 Ni Ni14 1 0.81733300 0.18266700 0.93360300 1 Ni Ni15 1 0.14001800 0.85998200 0.79484700 1 Ni Ni16 1 0.14001800 0.28003600 0.79484700 1 Ni Ni17 1 0.71996400 0.85998200 0.79484700 1 Ni Ni18 1 0.28003600 0.14001800 0.20515300 1 Ni Ni19 1 0.85998200 0.71996400 0.20515300 1 Ni Ni20 1 0.85998200 0.14001800 0.20515300 1 Ni Ni21 1 0.49135900 0.50864100 0.24050600 1 Ni Ni22 1 0.49135900 0.98271800 0.24050600 1 Ni Ni23 1 0.01728200 0.50864100 0.24050600 1 Ni Ni24 1 0.98271800 0.49135900 0.75949400 1 Ni Ni25 1 0.50864100 0.01728200 0.75949400 1 Ni Ni26 1 0.50864100 0.49135900 0.75949400 1 Ni Ni27 1 0.66666700 0.33333300 0.09748400 1 Ni Ni28 1 0.33333300 0.66666700 0.90251600 1 Ni Ni29 1 0.66666700 0.33333300 0.61409000 1 Ni Ni30 1 0.33333300 0.66666700 0.38591000 1 Ni Ni31 1 0.81733300 0.63466600 0.93360300 1 Ni Ni32 1 0.00000000 0.00000000 0.37876600 1 P P33 1 0.83483900 0.16516100 0.69105100 1 P P34 1 0.83483900 0.66967800 0.69105100 1 P P35 1 0.33032200 0.16516100 0.69105100 1 P P36 1 0.16516100 0.83483900 0.30894900 1 P P37 1 0.50000000 0.50000000 0.00000000 1 P P38 1 0.00000000 0.50000000 0.00000000 1 P P39 1 0.50000000 0.00000000 0.00000000 1 P P40 1 0.66967800 0.83483900 0.30894900 1 P P41 1 0.16516100 0.33032200 0.30894900 1 " 15753,mp-15753,False,0.0,-0.9277618530303031,1999,"# generated using pymatgen data_Ba3(LiAs)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.02059651 _cell_length_b 9.02059651 _cell_length_c 9.02059651 _cell_angle_alpha 149.49097337 _cell_angle_beta 132.56232710 _cell_angle_gamma 57.45641531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(LiAs)4 _chemical_formula_sum 'Ba3 Li4 As4' _cell_volume 272.48845166 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.63142800 0.13142800 0.50000000 1 Ba Ba1 1 0.36857200 0.86857200 0.50000000 1 Ba Ba2 1 0.00000000 0.00000000 0.00000000 1 Li Li3 1 0.98319700 0.67761800 0.30557900 1 Li Li4 1 0.01680300 0.32238200 0.69442100 1 Li Li5 1 0.62796100 0.32238200 0.30557900 1 Li Li6 1 0.37203900 0.67761800 0.69442100 1 As As7 1 0.32637900 0.50000000 0.82637900 1 As As8 1 0.78726200 0.78726200 0.00000000 1 As As9 1 0.21273800 0.21273800 0.00000000 1 As As10 1 0.67362100 0.50000000 0.17362100 1 " 556239,mp-556239,False,0.0,-1.6723661789827589,1999,"# generated using pymatgen data_Cs5Nb2S4Br9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.88893862 _cell_length_b 10.88893862 _cell_length_c 10.88893862 _cell_angle_alpha 138.49124867 _cell_angle_beta 117.88147512 _cell_angle_gamma 77.49654095 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5Nb2S4Br9 _chemical_formula_sum 'Cs5 Nb2 S4 Br9' _cell_volume 736.36171208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.43743100 0.66092900 0.77650200 1 Cs Cs1 1 0.88442700 0.66092900 0.22349800 1 Cs Cs2 1 0.50000000 0.00000000 0.50000000 1 Cs Cs3 1 0.56256900 0.33907100 0.22349800 1 Cs Cs4 1 0.11557300 0.33907100 0.77650200 1 Nb Nb5 1 0.08658300 0.08658300 0.00000000 1 Nb Nb6 1 0.91341700 0.91341700 0.00000000 1 S S7 1 0.08981500 0.77032200 0.86013700 1 S S8 1 0.91018500 0.77032200 0.68050700 1 S S9 1 0.91018500 0.22967800 0.13986300 1 S S10 1 0.08981500 0.22967800 0.31949300 1 Br Br11 1 0.20408600 0.44427600 0.24019100 1 Br Br12 1 0.11723500 0.87295400 0.24428100 1 Br Br13 1 0.37132800 0.12704600 0.24428100 1 Br Br14 1 0.20408600 0.96389500 0.75980900 1 Br Br15 1 0.79591400 0.03610500 0.24019100 1 Br Br16 1 0.62867200 0.87295400 0.75571900 1 Br Br17 1 0.79591400 0.55572400 0.75980900 1 Br Br18 1 0.50000000 0.50000000 0.00000000 1 Br Br19 1 0.88276500 0.12704600 0.75571900 1 " 29880,mp-29880,False,0.0,-2.640652071875001,1999,"# generated using pymatgen data_Sm2SCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33265917 _cell_length_b 8.33265917 _cell_length_c 7.05648670 _cell_angle_alpha 82.58814099 _cell_angle_beta 82.58814099 _cell_angle_gamma 45.79247230 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2SCl4 _chemical_formula_sum 'Sm4 S2 Cl8' _cell_volume 347.74814222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.31455100 0.89919900 0.42271900 1 Sm Sm1 1 0.10080100 0.68544900 0.07728100 1 Sm Sm2 1 0.68544900 0.10080100 0.57728100 1 Sm Sm3 1 0.89919900 0.31455100 0.92271900 1 S S4 1 0.06305100 0.93694900 0.75000000 1 S S5 1 0.93694900 0.06305100 0.25000000 1 Cl Cl6 1 0.69174300 0.48429500 0.57607500 1 Cl Cl7 1 0.51570500 0.30825700 0.92392500 1 Cl Cl8 1 0.30825700 0.51570500 0.42392500 1 Cl Cl9 1 0.48429500 0.69174300 0.07607500 1 Cl Cl10 1 0.29968600 0.13921300 0.67894700 1 Cl Cl11 1 0.86078700 0.70031400 0.82105300 1 Cl Cl12 1 0.70031400 0.86078700 0.32105300 1 Cl Cl13 1 0.13921300 0.29968600 0.17894700 1 " 669378,mp-669378,False,0.020818775436505454,-1.7774691062499994,1999,"# generated using pymatgen data_Ce3Si2S8Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.81677297 _cell_length_b 8.81677297 _cell_length_c 10.99693011 _cell_angle_alpha 83.30643306 _cell_angle_beta 83.30643306 _cell_angle_gamma 52.36216957 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Si2S8Br _chemical_formula_sum 'Ce6 Si4 S16 Br2' _cell_volume 671.21126653 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.39171700 0.60828300 0.75000000 1 Ce Ce1 1 0.92452500 0.68511000 0.18390800 1 Ce Ce2 1 0.07547500 0.31489000 0.81609200 1 Ce Ce3 1 0.68511000 0.92452500 0.68390800 1 Ce Ce4 1 0.31489000 0.07547500 0.31609200 1 Ce Ce5 1 0.60828300 0.39171700 0.25000000 1 Si Si6 1 0.69226400 0.62756400 0.47021800 1 Si Si7 1 0.37243600 0.30773600 0.02978200 1 Si Si8 1 0.62756400 0.69226400 0.97021800 1 Si Si9 1 0.30773600 0.37243600 0.52978200 1 S S10 1 0.74360000 0.55432200 0.66054700 1 S S11 1 0.60290500 0.10799000 0.14391200 1 S S12 1 0.71082300 0.85692600 0.41435200 1 S S13 1 0.89201000 0.39709500 0.35608800 1 S S14 1 0.28917700 0.14307400 0.58564800 1 S S15 1 0.44567800 0.25640000 0.83945300 1 S S16 1 0.85692600 0.71082300 0.91435200 1 S S17 1 0.10799000 0.60290500 0.64391200 1 S S18 1 0.25640000 0.44567800 0.33945300 1 S S19 1 0.14307400 0.28917700 0.08564800 1 S S20 1 0.72395300 0.40796000 0.95251100 1 S S21 1 0.40796000 0.72395300 0.45251100 1 S S22 1 0.59204000 0.27604700 0.54748900 1 S S23 1 0.55432200 0.74360000 0.16054700 1 S S24 1 0.39709500 0.89201000 0.85608800 1 S S25 1 0.27604700 0.59204000 0.04748900 1 Br Br26 1 0.00759000 0.99241000 0.25000000 1 Br Br27 1 0.99241000 0.00759000 0.75000000 1 " 29878,mp-29878,False,0.0,-1.1393532011458332,1999,"# generated using pymatgen data_Re2PCl13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.17190000 _cell_length_b 9.18539300 _cell_length_c 9.73153267 _cell_angle_alpha 81.67298080 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2PCl13 _chemical_formula_sum 'Re4 P2 Cl26' _cell_volume 988.10527450 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.25000000 0.82946600 0.09219000 1 Re Re1 1 0.75000000 0.17053400 0.90781000 1 Re Re2 1 0.25000000 0.68023300 0.86615400 1 Re Re3 1 0.75000000 0.31976700 0.13384600 1 P P4 1 0.25000000 0.26188600 0.50898000 1 P P5 1 0.75000000 0.73811400 0.49102000 1 Cl Cl6 1 0.60710200 0.80831900 0.57851800 1 Cl Cl7 1 0.10710200 0.19168100 0.42148200 1 Cl Cl8 1 0.75000000 0.43781800 0.89433300 1 Cl Cl9 1 0.25000000 0.56218200 0.10566700 1 Cl Cl10 1 0.90644000 0.15083300 0.08271600 1 Cl Cl11 1 0.40644000 0.84916700 0.91728400 1 Cl Cl12 1 0.09356000 0.84916700 0.91728400 1 Cl Cl13 1 0.59356000 0.15083300 0.08271600 1 Cl Cl14 1 0.75000000 0.20268300 0.36353100 1 Cl Cl15 1 0.25000000 0.79731700 0.63646900 1 Cl Cl16 1 0.89883400 0.47939600 0.18218500 1 Cl Cl17 1 0.39883400 0.52060400 0.81781500 1 Cl Cl18 1 0.10116600 0.52060400 0.81781500 1 Cl Cl19 1 0.60116600 0.47939600 0.18218500 1 Cl Cl20 1 0.75000000 0.91558600 0.92793200 1 Cl Cl21 1 0.25000000 0.08441400 0.07206800 1 Cl Cl22 1 0.89760500 0.19056700 0.73838000 1 Cl Cl23 1 0.39760500 0.80943300 0.26162000 1 Cl Cl24 1 0.10239500 0.80943300 0.26162000 1 Cl Cl25 1 0.60239500 0.19056700 0.73838000 1 Cl Cl26 1 0.75000000 0.81169800 0.29259400 1 Cl Cl27 1 0.25000000 0.18830200 0.70740600 1 Cl Cl28 1 0.75000000 0.52289700 0.51956400 1 Cl Cl29 1 0.25000000 0.47710300 0.48043600 1 Cl Cl30 1 0.89289800 0.80831900 0.57851800 1 Cl Cl31 1 0.39289800 0.19168100 0.42148200 1 " 15557,mp-15557,False,0.0,-0.4443521791724141,1999,"# generated using pymatgen data_Cs2As3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63025556 _cell_length_b 9.42025774 _cell_length_c 7.26020358 _cell_angle_alpha 69.13889862 _cell_angle_beta 66.07397929 _cell_angle_gamma 44.78712208 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2As3 _chemical_formula_sum 'Cs4 As6' _cell_volume 421.73509499 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Cs Cs2 1 0.73161900 0.26838100 0.73161900 1 Cs Cs3 1 0.26838100 0.73161900 0.26838100 1 As As4 1 0.13669300 0.71253200 0.86330700 1 As As5 1 0.28746800 0.86330700 0.71253200 1 As As6 1 0.86330700 0.28746800 0.13669300 1 As As7 1 0.71253200 0.13669300 0.28746800 1 As As8 1 0.84832500 0.84832500 0.15167500 1 As As9 1 0.15167500 0.15167500 0.84832500 1 " 15736,mp-15736,False,0.011006921412038295,-3.4211749369444444,1999,"# generated using pymatgen data_Sr3AlO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42129025 _cell_length_b 7.42129025 _cell_length_c 7.42129025 _cell_angle_alpha 125.15455298 _cell_angle_beta 125.15455298 _cell_angle_gamma 81.28219746 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3AlO4F _chemical_formula_sum 'Sr6 Al2 O8 F2' _cell_volume 263.13892999 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.83125600 0.33125600 0.16251300 1 Sr Sr1 1 0.33125600 0.16874400 0.50000000 1 Sr Sr2 1 0.66874400 0.83125600 0.50000000 1 Sr Sr3 1 0.16874400 0.66874400 0.83748700 1 Sr Sr4 1 0.25000000 0.25000000 0.00000000 1 Sr Sr5 1 0.75000000 0.75000000 0.00000000 1 Al Al6 1 0.75000000 0.25000000 0.50000000 1 Al Al7 1 0.25000000 0.75000000 0.50000000 1 O O8 1 0.50583000 0.00583000 0.21550600 1 O O9 1 0.20967500 0.70967500 0.21550600 1 O O10 1 0.49417000 0.99417000 0.78449400 1 O O11 1 0.99417000 0.20967500 0.50000000 1 O O12 1 0.70967500 0.49417000 0.50000000 1 O O13 1 0.00583000 0.79032500 0.50000000 1 O O14 1 0.29032500 0.50583000 0.50000000 1 O O15 1 0.79032500 0.29032500 0.78449400 1 F F16 1 0.50000000 0.50000000 0.00000000 1 F F17 1 0.00000000 0.00000000 0.00000000 1 " 669361,mp-669361,False,0.03979804525000219,-1.3969913527499997,1999,"# generated using pymatgen data_Cu2BiAsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29358300 _cell_length_b 7.75145707 _cell_length_c 12.48774511 _cell_angle_alpha 90.01534925 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00002561 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2BiAsO6 _chemical_formula_sum 'Cu8 Bi4 As4 O24' _cell_volume 512.40939413 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.75000000 0.21839000 0.87233100 1 Cu Cu1 1 0.75000000 0.54495700 0.19407500 1 Cu Cu2 1 0.25000000 0.78150600 0.12774200 1 Cu Cu3 1 0.75000600 0.28144400 0.37228100 1 Cu Cu4 1 0.25000000 0.04487100 0.30590700 1 Cu Cu5 1 0.25000000 0.71861900 0.62782800 1 Cu Cu6 1 0.25000000 0.45510500 0.80587500 1 Cu Cu7 1 0.75000000 0.95506900 0.69407200 1 Bi Bi8 1 0.75000000 0.64989400 0.94259300 1 Bi Bi9 1 0.25000000 0.14999600 0.55741700 1 Bi Bi10 1 0.74999900 0.85008700 0.44259900 1 Bi Bi11 1 0.25000000 0.35006700 0.05743000 1 As As12 1 0.25000100 0.52458900 0.37271600 1 As As13 1 0.75000000 0.47561700 0.62729300 1 As As14 1 0.25000000 0.97542300 0.87269500 1 As As15 1 0.75000000 0.02450500 0.12726600 1 O O16 1 0.25000000 0.75581100 0.87909800 1 O O17 1 0.98904200 0.05594300 0.79978100 1 O O18 1 0.48925300 0.55594900 0.70017100 1 O O19 1 0.49885700 0.38928500 0.91084300 1 O O20 1 0.50127000 0.61064800 0.08924400 1 O O21 1 0.49902400 0.11072700 0.41090400 1 O O22 1 0.25000000 0.74421700 0.37908600 1 O O23 1 0.75000000 0.25596600 0.62093000 1 O O24 1 0.51095700 0.05594300 0.79978100 1 O O25 1 0.74999900 0.56509700 0.50283100 1 O O26 1 0.01074500 0.55594900 0.70017100 1 O O27 1 0.51111600 0.44397900 0.29974000 1 O O28 1 0.98888600 0.44398000 0.29974000 1 O O29 1 0.00114300 0.38928500 0.91084300 1 O O30 1 0.99872900 0.61064800 0.08924400 1 O O31 1 0.48918300 0.94397400 0.20012900 1 O O32 1 0.75000000 0.24414700 0.12093300 1 O O33 1 0.74999900 0.93483100 0.00282200 1 O O34 1 0.50138300 0.88939800 0.58920100 1 O O35 1 0.99861700 0.88939800 0.58920100 1 O O36 1 0.01081600 0.94397400 0.20012900 1 O O37 1 0.24999900 0.43483600 0.49706400 1 O O38 1 0.24999900 0.06515400 0.99709300 1 O O39 1 0.00097900 0.11072500 0.41090400 1 " 29885,mp-29885,False,0.0,-0.43199946369047587,1999,"# generated using pymatgen data_Ni10SnP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67167437 _cell_length_b 7.67167437 _cell_length_c 9.61018700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000318 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni10SnP3 _chemical_formula_sum 'Ni30 Sn3 P9' _cell_volume 489.82706422 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.61978200 1 Ni Ni1 1 0.00000000 0.33784500 0.50000000 1 Ni Ni2 1 0.66215500 0.66215500 0.50000000 1 Ni Ni3 1 0.66215500 0.00000000 0.50000000 1 Ni Ni4 1 0.00000000 0.66215500 0.50000000 1 Ni Ni5 1 0.33784500 0.33784500 0.50000000 1 Ni Ni6 1 0.18915900 0.81084100 0.07270800 1 Ni Ni7 1 0.18915900 0.37831700 0.07270800 1 Ni Ni8 1 0.62168300 0.81084100 0.07270800 1 Ni Ni9 1 0.37831700 0.18915900 0.92729200 1 Ni Ni10 1 0.33784500 0.00000000 0.50000000 1 Ni Ni11 1 0.81084100 0.18915900 0.92729200 1 Ni Ni12 1 0.13763700 0.86236300 0.80047000 1 Ni Ni13 1 0.13763700 0.27527500 0.80047000 1 Ni Ni14 1 0.72472500 0.86236300 0.80047000 1 Ni Ni15 1 0.27527500 0.13763700 0.19953000 1 Ni Ni16 1 0.86236300 0.72472500 0.19953000 1 Ni Ni17 1 0.86236300 0.13763700 0.19953000 1 Ni Ni18 1 0.49066000 0.50934000 0.24026000 1 Ni Ni19 1 0.49066000 0.98131900 0.24026000 1 Ni Ni20 1 0.01868100 0.50934000 0.24026000 1 Ni Ni21 1 0.98131900 0.49066000 0.75974000 1 Ni Ni22 1 0.50934000 0.01868100 0.75974000 1 Ni Ni23 1 0.50934000 0.49066000 0.75974000 1 Ni Ni24 1 0.66666700 0.33333300 0.09613200 1 Ni Ni25 1 0.33333300 0.66666700 0.90386800 1 Ni Ni26 1 0.66666700 0.33333300 0.61585500 1 Ni Ni27 1 0.33333300 0.66666700 0.38414500 1 Ni Ni28 1 0.81084100 0.62168300 0.92729200 1 Ni Ni29 1 0.00000000 0.00000000 0.38021800 1 Sn Sn30 1 0.66666700 0.33333300 0.36056500 1 Sn Sn31 1 0.33333300 0.66666700 0.63943500 1 Sn Sn32 1 0.00000000 0.00000000 0.00000000 1 P P33 1 0.83556200 0.16443800 0.69094700 1 P P34 1 0.83556200 0.67112400 0.69094700 1 P P35 1 0.32887600 0.16443800 0.69094700 1 P P36 1 0.16443800 0.83556200 0.30905300 1 P P37 1 0.50000000 0.50000000 0.00000000 1 P P38 1 0.00000000 0.50000000 0.00000000 1 P P39 1 0.50000000 0.00000000 0.00000000 1 P P40 1 0.67112400 0.83556200 0.30905300 1 P P41 1 0.16443800 0.32887600 0.30905300 1 " 29876,mp-29876,False,0.020779998928576404,-2.618161616543104,1999,"# generated using pymatgen data_MnNb3O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62617830 _cell_length_b 7.09829662 _cell_length_c 12.38382394 _cell_angle_alpha 90.75481258 _cell_angle_beta 74.51230800 _cell_angle_gamma 62.17776585 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnNb3O6 _chemical_formula_sum 'Mn4 Nb12 O24' _cell_volume 489.89683378 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.25284300 0.49996800 0.49997500 1 Mn Mn1 1 0.74713700 0.00006800 0.00000400 1 Mn Mn2 1 0.25295500 0.99997600 0.99999600 1 Mn Mn3 1 0.74705000 0.50001200 0.49999700 1 Nb Nb4 1 0.19816600 0.74998800 0.25002500 1 Nb Nb5 1 0.19819800 0.24995600 0.75002900 1 Nb Nb6 1 0.80183500 0.75000600 0.24997700 1 Nb Nb7 1 0.80180300 0.25005200 0.74996900 1 Nb Nb8 1 0.22220200 0.30599100 0.24937100 1 Nb Nb9 1 0.22229600 0.80599400 0.74929700 1 Nb Nb10 1 0.77779700 0.19400000 0.25063700 1 Nb Nb11 1 0.77770800 0.69400800 0.75069500 1 Nb Nb12 1 0.77790800 0.97248400 0.47179400 1 Nb Nb13 1 0.77781800 0.47259000 0.97176600 1 Nb Nb14 1 0.22208200 0.52752800 0.02820500 1 Nb Nb15 1 0.22219400 0.02739500 0.52824100 1 O O16 1 0.85471500 0.21773200 0.07251000 1 O O17 1 0.85471200 0.71769900 0.57251300 1 O O18 1 0.14528600 0.28226700 0.42749400 1 O O19 1 0.14528900 0.78229900 0.92748500 1 O O20 1 0.34971300 0.22561800 0.07511500 1 O O21 1 0.34974300 0.72543400 0.57506900 1 O O22 1 0.65028000 0.27439100 0.42489200 1 O O23 1 0.65026800 0.77455300 0.92492700 1 O O24 1 0.41088000 0.64656700 0.08503100 1 O O25 1 0.41094200 0.14648400 0.58505400 1 O O26 1 0.14257000 0.85312000 0.41510600 1 O O27 1 0.14250700 0.35308300 0.91512300 1 O O28 1 0.58921200 0.04954900 0.21944300 1 O O29 1 0.58915300 0.54958900 0.71940900 1 O O30 1 0.85810700 0.45050700 0.28053300 1 O O31 1 0.85822900 0.95049000 0.78046500 1 O O32 1 0.58912000 0.85343700 0.41497100 1 O O33 1 0.58905900 0.35351300 0.91494800 1 O O34 1 0.85743200 0.64687600 0.08489700 1 O O35 1 0.85749400 0.14691500 0.58487900 1 O O36 1 0.41079000 0.45044500 0.28056200 1 O O37 1 0.41084700 0.95041400 0.78058900 1 O O38 1 0.14189500 0.04948600 0.21947100 1 O O39 1 0.14176600 0.54951600 0.71953600 1 " 29887,mp-29887,False,0.0,-0.9867871643750004,1999,"# generated using pymatgen data_Pr(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55786038 _cell_length_b 9.55786038 _cell_length_c 5.90392200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000260 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(ClO4)3 _chemical_formula_sum 'Pr2 Cl6 O24' _cell_volume 467.08142372 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.33333300 0.66666700 0.75000000 1 Pr Pr1 1 0.66666700 0.33333300 0.25000000 1 Cl Cl2 1 0.70709500 0.61458700 0.75000000 1 Cl Cl3 1 0.09250700 0.70709500 0.25000000 1 Cl Cl4 1 0.61458700 0.90749300 0.25000000 1 Cl Cl5 1 0.38541300 0.09250700 0.75000000 1 Cl Cl6 1 0.90749300 0.29290500 0.75000000 1 Cl Cl7 1 0.29290500 0.38541300 0.25000000 1 O O8 1 0.80675200 0.78519700 0.75000000 1 O O9 1 0.02155500 0.80675200 0.25000000 1 O O10 1 0.78519700 0.97844500 0.25000000 1 O O11 1 0.21480300 0.02155500 0.75000000 1 O O12 1 0.97844500 0.19324800 0.75000000 1 O O13 1 0.19324800 0.21480300 0.25000000 1 O O14 1 0.80393100 0.25943200 0.54954100 1 O O15 1 0.54449900 0.80393100 0.04954100 1 O O16 1 0.46593000 0.43741500 0.25000000 1 O O17 1 0.02851500 0.46593000 0.75000000 1 O O18 1 0.43741500 0.97148500 0.75000000 1 O O19 1 0.56258500 0.02851500 0.25000000 1 O O20 1 0.97148500 0.53407000 0.25000000 1 O O21 1 0.53407000 0.56258500 0.75000000 1 O O22 1 0.80393100 0.25943200 0.95045900 1 O O23 1 0.54449900 0.80393100 0.45045900 1 O O24 1 0.25943200 0.45550100 0.45045900 1 O O25 1 0.74056800 0.54449900 0.95045900 1 O O26 1 0.45550100 0.19606900 0.95045900 1 O O27 1 0.19606900 0.74056800 0.45045900 1 O O28 1 0.19606900 0.74056800 0.04954100 1 O O29 1 0.45550100 0.19606900 0.54954100 1 O O30 1 0.74056800 0.54449900 0.54954100 1 O O31 1 0.25943200 0.45550100 0.04954100 1 " 23738,mp-23738,False,0.0,-0.33310071916666667,1999,"# generated using pymatgen data_RbMgH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92870599 _cell_length_b 5.92870599 _cell_length_c 14.37280800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999993 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMgH3 _chemical_formula_sum 'Rb6 Mg6 H18' _cell_volume 437.51413062 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.75000000 1 Rb Rb1 1 0.00000000 0.00000000 0.25000000 1 Rb Rb2 1 0.33333300 0.66666700 0.40481700 1 Rb Rb3 1 0.66666700 0.33333300 0.90481700 1 Rb Rb4 1 0.66666700 0.33333300 0.59518300 1 Rb Rb5 1 0.33333300 0.66666700 0.09518300 1 Mg Mg6 1 0.33333300 0.66666700 0.84579900 1 Mg Mg7 1 0.66666700 0.33333300 0.34579900 1 Mg Mg8 1 0.66666700 0.33333300 0.15420100 1 Mg Mg9 1 0.33333300 0.66666700 0.65420100 1 Mg Mg10 1 0.00000000 0.00000000 0.50000000 1 Mg Mg11 1 0.00000000 0.00000000 0.00000000 1 H H12 1 0.47629700 0.95259500 0.75000000 1 H H13 1 0.52370300 0.47629700 0.25000000 1 H H14 1 0.95259500 0.47629700 0.25000000 1 H H15 1 0.04740500 0.52370300 0.75000000 1 H H16 1 0.47629700 0.52370300 0.75000000 1 H H17 1 0.52370300 0.04740500 0.25000000 1 H H18 1 0.16584800 0.83415200 0.92014200 1 H H19 1 0.16584800 0.33169700 0.92014200 1 H H20 1 0.66830300 0.83415200 0.92014200 1 H H21 1 0.33169700 0.16584800 0.42014200 1 H H22 1 0.83415200 0.66830300 0.07985800 1 H H23 1 0.83415200 0.16584800 0.42014200 1 H H24 1 0.16584800 0.33169700 0.57985800 1 H H25 1 0.83415200 0.16584800 0.07985800 1 H H26 1 0.33169700 0.16584800 0.07985800 1 H H27 1 0.66830300 0.83415200 0.57985800 1 H H28 1 0.16584800 0.83415200 0.57985800 1 H H29 1 0.83415200 0.66830300 0.42014200 1 " 556778,mp-556778,False,0.0007426706249979986,-3.1437757068749996,1999,"# generated using pymatgen data_BaTeF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.90811229 _cell_length_b 9.01450206 _cell_length_c 8.96653143 _cell_angle_alpha 74.69414749 _cell_angle_beta 52.85323642 _cell_angle_gamma 52.45261608 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTeF6 _chemical_formula_sum 'Ba4 Te4 F24' _cell_volume 549.60348459 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.21229100 0.01779600 0.63605300 1 Ba Ba1 1 0.13386000 0.63605300 0.01779600 1 Ba Ba2 1 0.23220400 0.03770900 0.11614000 1 Ba Ba3 1 0.61394700 0.11614000 0.03770900 1 Te Te4 1 0.73755800 0.47791600 0.55186000 1 Te Te5 1 0.69814000 0.01733500 0.51244200 1 Te Te6 1 0.23266500 0.55186000 0.47791600 1 Te Te7 1 0.77208400 0.51244200 0.01733500 1 F F8 1 0.31135000 0.28406600 0.46583400 1 F F9 1 0.72391800 0.96168700 0.28534100 1 F F10 1 0.93505200 0.47846300 0.74481200 1 F F11 1 0.56786000 0.40543900 0.76501200 1 F F12 1 0.29046100 0.49199900 0.66796400 1 F F13 1 0.77153700 0.31494800 0.40832700 1 F F14 1 0.26294100 0.84085100 0.90290600 1 F F15 1 0.48498800 0.98831200 0.68214000 1 F F16 1 0.26168800 0.76501200 0.40543900 1 F F17 1 0.84456100 0.68214000 0.98831200 1 F F18 1 0.93875000 0.46583400 0.28406600 1 F F19 1 0.99330200 0.90290600 0.84085100 1 F F20 1 0.84167300 0.74481200 0.47846300 1 F F21 1 0.40914900 0.98705900 0.25669800 1 F F22 1 0.50518800 0.40832700 0.31494800 1 F F23 1 0.54957600 0.66796400 0.49199900 1 F F24 1 0.75800100 0.95953900 0.70042400 1 F F25 1 0.58203600 0.70042400 0.95953900 1 F F26 1 0.78416600 0.31125000 0.93865000 1 F F27 1 0.34709400 0.25669800 0.98705900 1 F F28 1 0.96593400 0.93865000 0.31125000 1 F F29 1 0.96465900 0.22094600 0.52608200 1 F F30 1 0.02905400 0.28534100 0.96168700 1 F F31 1 0.28831300 0.52608200 0.22094600 1 " 15896,mp-15896,False,0.0,-0.5171906345052081,1999,"# generated using pymatgen data_Cu2SiSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80548232 _cell_length_b 6.80548232 _cell_length_c 6.75522607 _cell_angle_alpha 80.92990680 _cell_angle_beta 80.92990680 _cell_angle_gamma 120.67479552 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2SiSe3 _chemical_formula_sum 'Cu4 Si2 Se6' _cell_volume 255.07142435 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.74233800 0.23228800 0.50278400 1 Cu Cu1 1 0.23228800 0.74233800 0.00278400 1 Cu Cu2 1 0.41188900 0.58515000 0.50025600 1 Cu Cu3 1 0.58515000 0.41188900 0.00025600 1 Si Si4 1 0.05528800 0.88592300 0.52398100 1 Si Si5 1 0.88592300 0.05528800 0.02398100 1 Se Se6 1 0.52772200 0.69769300 0.12315700 1 Se Se7 1 0.69769300 0.52772200 0.62315700 1 Se Se8 1 0.35098200 0.86657500 0.62729900 1 Se Se9 1 0.86657500 0.35098200 0.12729900 1 Se Se10 1 0.18896900 0.03098300 0.14402300 1 Se Se11 1 0.03098300 0.18896900 0.64402300 1 " 23644,mp-23644,False,0.009453584351850175,-1.092024958055556,1999,"# generated using pymatgen data_Hg3AsClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64546900 _cell_length_b 8.64546900 _cell_length_c 8.64546900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3AsClO4 _chemical_formula_sum 'Hg12 As4 Cl4 O16' _cell_volume 646.19809542 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.55105200 0.89753000 0.85351200 1 Hg Hg1 1 0.60247000 0.14648800 0.05105200 1 Hg Hg2 1 0.89753000 0.85351200 0.55105200 1 Hg Hg3 1 0.14648800 0.05105200 0.60247000 1 Hg Hg4 1 0.10247000 0.35351200 0.94894800 1 Hg Hg5 1 0.05105200 0.60247000 0.14648800 1 Hg Hg6 1 0.35351200 0.94894800 0.10247000 1 Hg Hg7 1 0.94894800 0.10247000 0.35351200 1 Hg Hg8 1 0.85351200 0.55105200 0.89753000 1 Hg Hg9 1 0.64648800 0.44894800 0.39753000 1 Hg Hg10 1 0.44894800 0.39753000 0.64648800 1 Hg Hg11 1 0.39753000 0.64648800 0.44894800 1 As As12 1 0.02027900 0.47972100 0.52027900 1 As As13 1 0.52027900 0.02027900 0.47972100 1 As As14 1 0.97972100 0.97972100 0.97972100 1 As As15 1 0.47972100 0.52027900 0.02027900 1 Cl Cl16 1 0.22664400 0.22664400 0.22664400 1 Cl Cl17 1 0.27335600 0.77335600 0.72664400 1 Cl Cl18 1 0.72664400 0.27335600 0.77335600 1 Cl Cl19 1 0.77335600 0.72664400 0.27335600 1 O O20 1 0.39950600 0.89899800 0.37219600 1 O O21 1 0.89950600 0.60100200 0.62780400 1 O O22 1 0.60049400 0.39899800 0.12780400 1 O O23 1 0.60100200 0.62780400 0.89950600 1 O O24 1 0.12780400 0.60049400 0.39899800 1 O O25 1 0.62780400 0.89950600 0.60100200 1 O O26 1 0.89899800 0.37219600 0.39950600 1 O O27 1 0.37219600 0.39950600 0.89899800 1 O O28 1 0.39899800 0.12780400 0.60049400 1 O O29 1 0.10049400 0.10100200 0.87219600 1 O O30 1 0.87219600 0.10049400 0.10100200 1 O O31 1 0.13429600 0.36570400 0.63429600 1 O O32 1 0.36570400 0.63429600 0.13429600 1 O O33 1 0.63429600 0.13429600 0.36570400 1 O O34 1 0.86570400 0.86570400 0.86570400 1 O O35 1 0.10100200 0.87219600 0.10049400 1 " 16032,mp-16032,False,0.0,-3.2205586339999996,1999,"# generated using pymatgen data_Pr2TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16718096 _cell_length_b 7.16718096 _cell_length_c 7.16718096 _cell_angle_alpha 146.71650947 _cell_angle_beta 146.71650947 _cell_angle_gamma 47.78372037 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2TeO2 _chemical_formula_sum 'Pr2 Te1 O2' _cell_volume 110.43441212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.65967700 0.65967700 0.00000000 1 Pr Pr1 1 0.34032300 0.34032300 0.00000000 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.75000000 0.25000000 0.50000000 1 O O4 1 0.25000000 0.75000000 0.50000000 1 " 15733,mp-15733,False,0.0,-3.485226291250001,1999,"# generated using pymatgen data_CaTaAlO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65022416 _cell_length_b 5.65022416 _cell_length_c 7.46427496 _cell_angle_alpha 75.35556090 _cell_angle_beta 75.35556090 _cell_angle_gamma 105.74746566 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTaAlO5 _chemical_formula_sum 'Ca2 Ta2 Al2 O10' _cell_volume 208.26319853 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.33122500 0.66877500 0.25000000 1 Ca Ca1 1 0.66877500 0.33122500 0.75000000 1 Ta Ta2 1 0.00000000 0.00000000 0.50000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Al Al4 1 0.68306400 0.31693600 0.25000000 1 Al Al5 1 0.31693600 0.68306400 0.75000000 1 O O6 1 0.07302800 0.92697200 0.25000000 1 O O7 1 0.92697200 0.07302800 0.75000000 1 O O8 1 0.30593300 0.89647700 0.88853200 1 O O9 1 0.10352300 0.69406700 0.61146800 1 O O10 1 0.69406700 0.10352300 0.11146800 1 O O11 1 0.89647700 0.30593300 0.38853200 1 O O12 1 0.74894700 0.63528800 0.09029100 1 O O13 1 0.36471200 0.25105300 0.40970900 1 O O14 1 0.25105300 0.36471200 0.90970900 1 O O15 1 0.63528800 0.74894700 0.59029100 1 " 3197,mp-3197,False,0.0026296802777778794,-0.8730552988888891,1999,"# generated using pymatgen data_TbAlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15147833 _cell_length_b 7.15147833 _cell_length_c 4.10833200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000302 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAlPd _chemical_formula_sum 'Tb3 Al3 Pd3' _cell_volume 181.96497594 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.58288200 0.50000000 1 Tb Tb1 1 0.41711800 0.41711800 0.50000000 1 Tb Tb2 1 0.58288200 0.00000000 0.50000000 1 Al Al3 1 0.76408000 0.76408000 0.00000000 1 Al Al4 1 0.23592000 0.00000000 0.00000000 1 Al Al5 1 0.00000000 0.23592000 0.00000000 1 Pd Pd6 1 0.33333300 0.66666700 0.00000000 1 Pd Pd7 1 0.66666700 0.33333300 0.00000000 1 Pd Pd8 1 0.00000000 0.00000000 0.50000000 1 " 15932,mp-15932,False,0.0010327324999988008,-1.6812920828750009,1999,"# generated using pymatgen data_SmCrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76185000 _cell_length_b 7.79520000 _cell_length_c 12.90226900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCrS3 _chemical_formula_sum 'Sm4 Cr4 S12' _cell_volume 378.35095025 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.25000000 0.08555900 0.82723500 1 Sm Sm1 1 0.75000000 0.91444100 0.17276500 1 Sm Sm2 1 0.25000000 0.58555900 0.67276500 1 Sm Sm3 1 0.75000000 0.41444100 0.32723500 1 Cr Cr4 1 0.25000000 0.33577800 0.05023300 1 Cr Cr5 1 0.75000000 0.66422200 0.94976700 1 Cr Cr6 1 0.25000000 0.83577800 0.44976700 1 Cr Cr7 1 0.75000000 0.16422200 0.55023300 1 S S8 1 0.25000000 0.49222200 0.89305200 1 S S9 1 0.75000000 0.50777800 0.10694800 1 S S10 1 0.25000000 0.99222200 0.60694800 1 S S11 1 0.75000000 0.00777800 0.39305200 1 S S12 1 0.25000000 0.34284100 0.49223200 1 S S13 1 0.75000000 0.65715900 0.50776800 1 S S14 1 0.25000000 0.84284100 0.00776800 1 S S15 1 0.75000000 0.15715900 0.99223200 1 S S16 1 0.75000000 0.30607800 0.71364200 1 S S17 1 0.25000000 0.69392200 0.28635800 1 S S18 1 0.75000000 0.80607800 0.78635800 1 S S19 1 0.25000000 0.19392200 0.21364200 1 " 16036,mp-16036,False,0.0,-3.3278823359999996,1999,"# generated using pymatgen data_Tb2TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88680731 _cell_length_b 6.88680731 _cell_length_c 6.88680731 _cell_angle_alpha 146.64619852 _cell_angle_beta 146.64619852 _cell_angle_gamma 47.88793021 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2TeO2 _chemical_formula_sum 'Tb2 Te1 O2' _cell_volume 98.33745053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.66227600 0.66227600 0.00000000 1 Tb Tb1 1 0.33772400 0.33772400 0.00000000 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.75000000 0.25000000 0.50000000 1 O O4 1 0.25000000 0.75000000 0.50000000 1 " 18301,mp-18301,False,0.0,-1.4698404267385072,1999,"# generated using pymatgen data_RbMnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95253500 _cell_length_b 7.82662300 _cell_length_c 9.69293600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMnO4 _chemical_formula_sum 'Rb4 Mn4 O16' _cell_volume 451.57689981 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.84380900 0.81544000 1 Rb Rb1 1 0.75000000 0.15619100 0.18456000 1 Rb Rb2 1 0.75000000 0.34380900 0.68456000 1 Rb Rb3 1 0.25000000 0.65619100 0.31544000 1 Mn Mn4 1 0.25000000 0.30337300 0.94182000 1 Mn Mn5 1 0.75000000 0.69662700 0.05818000 1 Mn Mn6 1 0.75000000 0.80337300 0.55818000 1 Mn Mn7 1 0.25000000 0.19662700 0.44182000 1 O O8 1 0.52774900 0.81369800 0.08029400 1 O O9 1 0.02774900 0.18630200 0.91970600 1 O O10 1 0.47225100 0.31369800 0.41970600 1 O O11 1 0.97225100 0.68630200 0.58029400 1 O O12 1 0.47225100 0.18630200 0.91970600 1 O O13 1 0.97225100 0.81369800 0.08029400 1 O O14 1 0.52774900 0.68630200 0.58029400 1 O O15 1 0.02774900 0.31369800 0.41970600 1 O O16 1 0.25000000 0.04319200 0.33021900 1 O O17 1 0.75000000 0.95680800 0.66978100 1 O O18 1 0.75000000 0.54319200 0.16978100 1 O O19 1 0.25000000 0.45680800 0.83021900 1 O O20 1 0.25000000 0.12030900 0.59654400 1 O O21 1 0.75000000 0.87969100 0.40345600 1 O O22 1 0.75000000 0.62030900 0.90345600 1 O O23 1 0.25000000 0.37969100 0.09654400 1 " 23656,mp-23656,False,0.0,-2.685689796465518,1999,"# generated using pymatgen data_Na4Ga3Si3ClO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05200500 _cell_length_b 9.05200500 _cell_length_c 9.05200500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Ga3Si3ClO12 _chemical_formula_sum 'Na8 Ga6 Si6 Cl2 O24' _cell_volume 741.71037769 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.67326100 0.32673900 0.32673900 1 Na Na1 1 0.32673900 0.32673900 0.67326100 1 Na Na2 1 0.32673900 0.67326100 0.32673900 1 Na Na3 1 0.17326100 0.17326100 0.17326100 1 Na Na4 1 0.67326100 0.67326100 0.67326100 1 Na Na5 1 0.82673900 0.17326100 0.82673900 1 Na Na6 1 0.82673900 0.82673900 0.17326100 1 Na Na7 1 0.17326100 0.82673900 0.82673900 1 Ga Ga8 1 0.50000000 0.25000000 0.00000000 1 Ga Ga9 1 0.50000000 0.75000000 0.00000000 1 Ga Ga10 1 0.75000000 0.00000000 0.50000000 1 Ga Ga11 1 0.00000000 0.50000000 0.25000000 1 Ga Ga12 1 0.00000000 0.50000000 0.75000000 1 Ga Ga13 1 0.25000000 0.00000000 0.50000000 1 Si Si14 1 0.25000000 0.50000000 0.00000000 1 Si Si15 1 0.50000000 0.00000000 0.75000000 1 Si Si16 1 0.50000000 0.00000000 0.25000000 1 Si Si17 1 0.75000000 0.50000000 0.00000000 1 Si Si18 1 0.00000000 0.25000000 0.50000000 1 Si Si19 1 0.00000000 0.75000000 0.50000000 1 Cl Cl20 1 0.00000000 0.00000000 0.00000000 1 Cl Cl21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.84850900 0.42739200 0.86565700 1 O O23 1 0.63434300 0.92739200 0.65149100 1 O O24 1 0.63434300 0.07260800 0.34850900 1 O O25 1 0.92739200 0.65149100 0.63434300 1 O O26 1 0.07260800 0.65149100 0.36565700 1 O O27 1 0.65149100 0.63434300 0.92739200 1 O O28 1 0.34850900 0.36565700 0.92739200 1 O O29 1 0.86565700 0.84850900 0.42739200 1 O O30 1 0.86565700 0.15149100 0.57260800 1 O O31 1 0.13434300 0.84850900 0.57260800 1 O O32 1 0.15149100 0.57260800 0.86565700 1 O O33 1 0.57260800 0.13434300 0.84850900 1 O O34 1 0.13434300 0.15149100 0.42739200 1 O O35 1 0.36565700 0.92739200 0.34850900 1 O O36 1 0.36565700 0.07260800 0.65149100 1 O O37 1 0.07260800 0.34850900 0.63434300 1 O O38 1 0.92739200 0.34850900 0.36565700 1 O O39 1 0.65149100 0.36565700 0.07260800 1 O O40 1 0.34850900 0.63434300 0.07260800 1 O O41 1 0.57260800 0.86565700 0.15149100 1 O O42 1 0.15149100 0.42739200 0.13434300 1 O O43 1 0.84850900 0.57260800 0.13434300 1 O O44 1 0.42739200 0.86565700 0.84850900 1 O O45 1 0.42739200 0.13434300 0.15149100 1 " 29794,mp-29794,False,0.0,-3.2945619749999997,1999,"# generated using pymatgen data_Ba2PdF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.22084299 _cell_length_b 9.22084299 _cell_length_c 6.29644200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.03991112 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2PdF6 _chemical_formula_sum 'Ba4 Pd2 F12' _cell_volume 343.82952918 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33946100 0.66053900 0.50000000 1 Ba Ba1 1 0.16053900 0.83946100 0.00000000 1 Ba Ba2 1 0.66053900 0.33946100 0.50000000 1 Ba Ba3 1 0.83946100 0.16053900 0.00000000 1 Pd Pd4 1 0.00000000 0.00000000 0.50000000 1 Pd Pd5 1 0.50000000 0.50000000 0.00000000 1 F F6 1 0.42569700 0.25998100 0.84225000 1 F F7 1 0.07430300 0.24001900 0.34225000 1 F F8 1 0.75998100 0.92569700 0.65775000 1 F F9 1 0.74001900 0.57430300 0.15775000 1 F F10 1 0.57430300 0.74001900 0.15775000 1 F F11 1 0.92569700 0.75998100 0.65775000 1 F F12 1 0.49310600 0.99310600 0.75000000 1 F F13 1 0.00689400 0.50689400 0.25000000 1 F F14 1 0.50689400 0.00689400 0.25000000 1 F F15 1 0.99310600 0.49310600 0.75000000 1 F F16 1 0.25998100 0.42569700 0.84225000 1 F F17 1 0.24001900 0.07430300 0.34225000 1 " 18281,mp-18281,False,0.0,-2.8826971825555563,1999,"# generated using pymatgen data_Ti2Ni(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42977100 _cell_length_b 7.41667500 _cell_length_c 7.43819970 _cell_angle_alpha 60.23640186 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Ni(PO5)2 _chemical_formula_sum 'Ti4 Ni2 P4 O20' _cell_volume 355.80559477 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.22143000 0.76633700 0.70451900 1 Ti Ti1 1 0.72143000 0.23366300 0.79548100 1 Ti Ti2 1 0.77857000 0.23366300 0.29548100 1 Ti Ti3 1 0.27857000 0.76633700 0.20451900 1 Ni Ni4 1 0.50000000 0.50000000 0.00000000 1 Ni Ni5 1 0.00000000 0.50000000 0.50000000 1 P P6 1 0.37829800 0.25582600 0.49493200 1 P P7 1 0.87829800 0.74417400 0.00506800 1 P P8 1 0.62170200 0.74417400 0.50506800 1 P P9 1 0.12170200 0.25582600 0.99493200 1 O O10 1 0.15510500 0.73189900 0.49819900 1 O O11 1 0.65510500 0.26810100 0.00180100 1 O O12 1 0.84489500 0.26810100 0.50180100 1 O O13 1 0.34489500 0.73189900 0.99819900 1 O O14 1 0.50486400 0.28508100 0.31547800 1 O O15 1 0.00486400 0.71491900 0.18452200 1 O O16 1 0.49513600 0.71491900 0.68452200 1 O O17 1 0.99513600 0.28508100 0.81547800 1 O O18 1 0.24994100 0.44406400 0.41159900 1 O O19 1 0.74994100 0.55593600 0.08840100 1 O O20 1 0.75005900 0.55593600 0.58840100 1 O O21 1 0.25005900 0.44406400 0.91159900 1 O O22 1 0.49214100 0.23871100 0.67643600 1 O O23 1 0.99214100 0.76128900 0.82356400 1 O O24 1 0.50785900 0.76128900 0.32356400 1 O O25 1 0.00785900 0.23871100 0.17643600 1 O O26 1 0.26400100 0.05901000 0.57151500 1 O O27 1 0.76400100 0.94099000 0.92848500 1 O O28 1 0.73599900 0.94099000 0.42848500 1 O O29 1 0.23599900 0.05901000 0.07151500 1 " 23595,mp-23595,False,0.0,-2.1316505551041667,1999,"# generated using pymatgen data_CoBiPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.41856800 _cell_length_b 5.30407000 _cell_length_c 7.64591574 _cell_angle_alpha 66.64773580 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoBiPO5 _chemical_formula_sum 'Co4 Bi4 P4 O20' _cell_volume 425.14138066 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.58195000 0.44314600 0.68256100 1 Co Co1 1 0.08195000 0.55685400 0.81743900 1 Co Co2 1 0.41805000 0.55685400 0.31743900 1 Co Co3 1 0.91805000 0.44314600 0.18256100 1 Bi Bi4 1 0.60021900 0.07151000 0.31053300 1 Bi Bi5 1 0.10021900 0.92849000 0.18946700 1 Bi Bi6 1 0.39978100 0.92849000 0.68946700 1 Bi Bi7 1 0.89978100 0.07151000 0.81053300 1 P P8 1 0.84868100 0.81549200 0.47272300 1 P P9 1 0.34868100 0.18450800 0.02727700 1 P P10 1 0.15131900 0.18450800 0.52727700 1 P P11 1 0.65131900 0.81549200 0.97272300 1 O O12 1 0.67355600 0.13235400 0.87931300 1 O O13 1 0.17355600 0.86764600 0.62068700 1 O O14 1 0.32644400 0.86764600 0.12068700 1 O O15 1 0.82644400 0.13235400 0.37931300 1 O O16 1 0.97783400 0.24284800 0.01383100 1 O O17 1 0.47783400 0.75715200 0.48616900 1 O O18 1 0.02216600 0.75715200 0.98616900 1 O O19 1 0.52216600 0.24284800 0.51383100 1 O O20 1 0.91720600 0.74072800 0.66237300 1 O O21 1 0.41720600 0.25927200 0.83762700 1 O O22 1 0.08279400 0.25927200 0.33762700 1 O O23 1 0.58279400 0.74072800 0.16237300 1 O O24 1 0.08063400 0.28472800 0.66140400 1 O O25 1 0.58063400 0.71527200 0.83859600 1 O O26 1 0.91936600 0.71527200 0.33859600 1 O O27 1 0.41936600 0.28472800 0.16140400 1 O O28 1 0.77645700 0.68745600 0.00869200 1 O O29 1 0.27645700 0.31254400 0.49130800 1 O O30 1 0.22354300 0.31254400 0.99130800 1 O O31 1 0.72354300 0.68745600 0.50869200 1 " 29792,mp-29792,False,0.0,-3.02408783,1999,"# generated using pymatgen data_CaNb2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11701900 _cell_length_b 5.91216300 _cell_length_c 12.00524800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNb2O4 _chemical_formula_sum 'Ca4 Nb8 O16' _cell_volume 363.19057073 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.69206700 0.25000000 0.49596800 1 Ca Ca1 1 0.69206700 0.75000000 0.00403200 1 Ca Ca2 1 0.30793300 0.75000000 0.50403200 1 Ca Ca3 1 0.30793300 0.25000000 0.99596800 1 Nb Nb4 1 0.84425200 0.00000000 0.25000000 1 Nb Nb5 1 0.15574800 0.50000000 0.75000000 1 Nb Nb6 1 0.15574800 0.00000000 0.75000000 1 Nb Nb7 1 0.84425200 0.50000000 0.25000000 1 Nb Nb8 1 0.65927800 0.75000000 0.74631400 1 Nb Nb9 1 0.65927800 0.25000000 0.75368600 1 Nb Nb10 1 0.34072200 0.25000000 0.25368600 1 Nb Nb11 1 0.34072200 0.75000000 0.24631400 1 O O12 1 0.98553000 0.75000000 0.85702700 1 O O13 1 0.98553000 0.25000000 0.64297300 1 O O14 1 0.01447000 0.25000000 0.14297300 1 O O15 1 0.01447000 0.75000000 0.35702700 1 O O16 1 0.99382700 0.75000000 0.63950700 1 O O17 1 0.99382700 0.25000000 0.86049300 1 O O18 1 0.00617300 0.25000000 0.36049300 1 O O19 1 0.00617300 0.75000000 0.13950700 1 O O20 1 0.50777500 0.99558400 0.36270200 1 O O21 1 0.50777500 0.00441600 0.13729800 1 O O22 1 0.49222500 0.49558400 0.63729800 1 O O23 1 0.49222500 0.50441600 0.86270200 1 O O24 1 0.50777500 0.49558400 0.13729800 1 O O25 1 0.50777500 0.50441600 0.36270200 1 O O26 1 0.49222500 0.99558400 0.86270200 1 O O27 1 0.49222500 0.00441600 0.63729800 1 " 29791,mp-29791,False,0.0177976201041794,-3.2844284858333324,1999,"# generated using pymatgen data_Nd4PdO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97319900 _cell_length_b 7.31779208 _cell_length_c 8.01542032 _cell_angle_alpha 70.10876533 _cell_angle_beta 71.98514084 _cell_angle_gamma 83.71402815 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4PdO7 _chemical_formula_sum 'Nd8 Pd2 O14' _cell_volume 365.75324648 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.66813200 0.83401200 0.37680800 1 Nd Nd1 1 0.33186800 0.16598800 0.62319200 1 Nd Nd2 1 0.64515900 0.85365800 0.85701600 1 Nd Nd3 1 0.35484100 0.14634200 0.14298400 1 Nd Nd4 1 0.78999200 0.39786200 0.72606500 1 Nd Nd5 1 0.21000800 0.60213800 0.27393500 1 Nd Nd6 1 0.77818700 0.39052900 0.21137300 1 Nd Nd7 1 0.22181300 0.60947100 0.78862700 1 Pd Pd8 1 0.00000000 0.00000000 0.50000000 1 Pd Pd9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.94590700 0.06685800 0.74351800 1 O O11 1 0.05409300 0.93314200 0.25648200 1 O O12 1 0.70493900 0.08388900 0.50870200 1 O O13 1 0.29506100 0.91611100 0.49129800 1 O O14 1 0.73255700 0.13969200 0.08296300 1 O O15 1 0.26744300 0.86030800 0.91703700 1 O O16 1 0.43042300 0.33000800 0.30304200 1 O O17 1 0.56957700 0.66999200 0.69695800 1 O O18 1 0.46827000 0.24607200 0.82292600 1 O O19 1 0.53173000 0.75392800 0.17707400 1 O O20 1 0.14615400 0.41745500 0.10200400 1 O O21 1 0.85384600 0.58254500 0.89799600 1 O O22 1 0.15579000 0.45681200 0.59866200 1 O O23 1 0.84421000 0.54318800 0.40133800 1 " 16033,mp-16033,False,0.0,-3.277732456,1999,"# generated using pymatgen data_Sm2TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01616636 _cell_length_b 7.01616636 _cell_length_c 7.01616636 _cell_angle_alpha 146.67863800 _cell_angle_beta 146.67863800 _cell_angle_gamma 47.83984790 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2TeO2 _chemical_formula_sum 'Sm2 Te1 O2' _cell_volume 103.80647637 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.66100200 0.66100200 0.00000000 1 Sm Sm1 1 0.33899800 0.33899800 0.00000000 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.75000000 0.25000000 0.50000000 1 O O4 1 0.25000000 0.75000000 0.50000000 1 " 16031,mp-16031,False,0.013090387142856486,0.013090387142856994,1999,"# generated using pymatgen data_Sn3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46468698 _cell_length_b 6.46468698 _cell_length_c 6.46468698 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn3N4 _chemical_formula_sum 'Sn6 N8' _cell_volume 191.04140579 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.12500000 0.12500000 0.12500000 1 Sn Sn1 1 0.62500000 0.12500000 0.12500000 1 Sn Sn2 1 0.12500000 0.12500000 0.62500000 1 Sn Sn3 1 0.12500000 0.62500000 0.12500000 1 Sn Sn4 1 0.75000000 0.75000000 0.75000000 1 Sn Sn5 1 0.50000000 0.50000000 0.50000000 1 N N6 1 0.88406500 0.34780500 0.88406500 1 N N7 1 0.36593500 0.36593500 0.90219500 1 N N8 1 0.36593500 0.36593500 0.36593500 1 N N9 1 0.90219500 0.36593500 0.36593500 1 N N10 1 0.88406500 0.88406500 0.88406500 1 N N11 1 0.34780500 0.88406500 0.88406500 1 N N12 1 0.36593500 0.90219500 0.36593500 1 N N13 1 0.88406500 0.88406500 0.34780500 1 " 16035,mp-16035,False,0.0,-3.287840956000001,1999,"# generated using pymatgen data_Gd2TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94207194 _cell_length_b 6.94207194 _cell_length_c 6.94207194 _cell_angle_alpha 146.66953857 _cell_angle_beta 146.66953857 _cell_angle_gamma 47.85333473 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2TeO2 _chemical_formula_sum 'Gd2 Te1 O2' _cell_volume 100.60044631 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.66105500 0.66105500 0.00000000 1 Gd Gd1 1 0.33894500 0.33894500 0.00000000 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.75000000 0.25000000 0.50000000 1 O O4 1 0.25000000 0.75000000 0.50000000 1 " 21407,mp-21407,False,0.0,-0.40612467374999994,1999,"# generated using pymatgen data_EuAl9Co2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89510209 _cell_length_b 7.89510209 _cell_length_c 3.90082000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000074 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuAl9Co2 _chemical_formula_sum 'Eu1 Al9 Co2' _cell_volume 210.57268714 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.78684400 0.57368700 0.50000000 1 Al Al2 1 0.21315600 0.78684400 0.50000000 1 Al Al3 1 0.57368700 0.78684400 0.50000000 1 Al Al4 1 0.50000000 0.00000000 0.00000000 1 Al Al5 1 0.50000000 0.50000000 0.00000000 1 Al Al6 1 0.00000000 0.50000000 0.00000000 1 Al Al7 1 0.21315600 0.42631300 0.50000000 1 Al Al8 1 0.78684400 0.21315600 0.50000000 1 Al Al9 1 0.42631300 0.21315600 0.50000000 1 Co Co10 1 0.66666700 0.33333300 0.00000000 1 Co Co11 1 0.33333300 0.66666700 0.00000000 1 " 23548,mp-23548,False,0.04882168199999892,-1.0050873463333339,1999,"# generated using pymatgen data_AgBiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30321629 _cell_length_b 6.30321629 _cell_length_c 6.30321649 _cell_angle_alpha 54.56053531 _cell_angle_beta 54.56053531 _cell_angle_gamma 54.56053190 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBiO3 _chemical_formula_sum 'Ag2 Bi2 O6' _cell_volume 154.63007544 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.13161000 0.13161000 0.13161000 1 Ag Ag1 1 0.86839000 0.86839000 0.86839000 1 Bi Bi2 1 0.34199200 0.34199200 0.34199200 1 Bi Bi3 1 0.65800800 0.65800800 0.65800800 1 O O4 1 0.45811400 0.70826500 0.06003300 1 O O5 1 0.54188600 0.29173500 0.93996700 1 O O6 1 0.29173500 0.93996700 0.54188600 1 O O7 1 0.93996700 0.54188600 0.29173500 1 O O8 1 0.06003300 0.45811400 0.70826500 1 O O9 1 0.70826500 0.06003300 0.45811400 1 " 669328,mp-669328,False,0.16047136434026843,-0.5762839608333338,1999,"# generated using pymatgen data_ReTe3Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.89390700 _cell_length_b 11.63370900 _cell_length_c 12.74504537 _cell_angle_alpha 73.98844170 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReTe3Br5 _chemical_formula_sum 'Re4 Te12 Br20' _cell_volume 1267.56042592 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.86099500 0.22270700 0.21248100 1 Re Re1 1 0.07974000 0.36504100 0.28159600 1 Re Re2 1 0.57974000 0.63495900 0.71840400 1 Re Re3 1 0.36099500 0.77729300 0.78751900 1 Te Te4 1 0.81577600 0.07129700 0.08163400 1 Te Te5 1 0.28351100 0.63844600 0.65445000 1 Te Te6 1 0.45539700 0.56679800 0.91484100 1 Te Te7 1 0.26032000 0.38758300 0.45006300 1 Te Te8 1 0.96568600 0.16679900 0.42141700 1 Te Te9 1 0.78351100 0.36155400 0.34555000 1 Te Te10 1 0.15116400 0.19167000 0.19049000 1 Te Te11 1 0.46568600 0.83320100 0.57858300 1 Te Te12 1 0.65116400 0.80833000 0.80951000 1 Te Te13 1 0.31577600 0.92870300 0.91836600 1 Te Te14 1 0.76032000 0.61241700 0.54993700 1 Te Te15 1 0.95539700 0.43320200 0.08515900 1 Br Br16 1 0.98840300 0.88740100 0.14306800 1 Br Br17 1 0.56957100 0.42007200 0.68136700 1 Br Br18 1 0.62249200 0.27558700 0.08327900 1 Br Br19 1 0.93802900 0.79477800 0.49287200 1 Br Br20 1 0.59385900 0.66657700 0.37398000 1 Br Br21 1 0.09385900 0.33342300 0.62602000 1 Br Br22 1 0.43802900 0.20522200 0.50712800 1 Br Br23 1 0.68257400 0.03733700 0.29843000 1 Br Br24 1 0.95510800 0.16322400 0.89817200 1 Br Br25 1 0.23414300 0.99457800 0.35116700 1 Br Br26 1 0.45510800 0.83677600 0.10182800 1 Br Br27 1 0.12249200 0.72441300 0.91672100 1 Br Br28 1 0.48840300 0.11259900 0.85693200 1 Br Br29 1 0.35497800 0.44623600 0.22173800 1 Br Br30 1 0.18257400 0.96266300 0.70157000 1 Br Br31 1 0.74844300 0.59340700 0.10502600 1 Br Br32 1 0.73414300 0.00542200 0.64883300 1 Br Br33 1 0.24844300 0.40659300 0.89497400 1 Br Br34 1 0.85497800 0.55376400 0.77826200 1 Br Br35 1 0.06957100 0.57992800 0.31863300 1 " 18195,mp-18195,False,0.023591110625007516,-3.839990045937501,1999,"# generated using pymatgen data_Lu2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61146000 _cell_length_b 6.68238900 _cell_length_c 9.12020637 _cell_angle_alpha 79.67387138 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2SiO5 _chemical_formula_sum 'Lu8 Si4 O20' _cell_volume 396.40772684 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.11738000 0.27593000 0.53674200 1 Lu Lu1 1 0.61738000 0.22407000 0.46325800 1 Lu Lu2 1 0.88262000 0.72407000 0.46325800 1 Lu Lu3 1 0.38262000 0.77593000 0.53674200 1 Lu Lu4 1 0.64196400 0.98931600 0.14882400 1 Lu Lu5 1 0.14196400 0.51068400 0.85117600 1 Lu Lu6 1 0.35803600 0.01068400 0.85117600 1 Lu Lu7 1 0.85803600 0.48931600 0.14882400 1 Si Si8 1 0.09844700 0.98577300 0.20254700 1 Si Si9 1 0.59844700 0.51422700 0.79745300 1 Si Si10 1 0.90155300 0.01422700 0.79745300 1 Si Si11 1 0.40155300 0.48577300 0.20254700 1 O O12 1 0.87706700 0.42107100 0.39395200 1 O O13 1 0.37706700 0.07892900 0.60604800 1 O O14 1 0.12293300 0.57892900 0.60604800 1 O O15 1 0.62293300 0.92107100 0.39395200 1 O O16 1 0.29926100 0.99454700 0.09820200 1 O O17 1 0.79926100 0.50545300 0.90179800 1 O O18 1 0.70073900 0.00545300 0.90179800 1 O O19 1 0.20073900 0.49454700 0.09820200 1 O O20 1 0.14851300 0.95834500 0.38510000 1 O O21 1 0.64851300 0.54165500 0.61490000 1 O O22 1 0.85148700 0.04165500 0.61490000 1 O O23 1 0.35148700 0.45834500 0.38510000 1 O O24 1 0.56119900 0.28914500 0.20896500 1 O O25 1 0.06119900 0.21085500 0.79103500 1 O O26 1 0.43880100 0.71085500 0.79103500 1 O O27 1 0.93880100 0.78914500 0.20896500 1 O O28 1 0.56527800 0.66856900 0.15192000 1 O O29 1 0.06527800 0.83143100 0.84808000 1 O O30 1 0.43472200 0.33143100 0.84808000 1 O O31 1 0.93472200 0.16856900 0.15192000 1 " 23477,mp-23477,False,0.028161421100000972,-1.8059675825862072,1999,"# generated using pymatgen data_MnBiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62901617 _cell_length_b 5.62945159 _cell_length_c 9.85565012 _cell_angle_alpha 91.89493016 _cell_angle_beta 105.05685774 _cell_angle_gamma 119.16396708 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBiO3 _chemical_formula_sum 'Mn4 Bi4 O12' _cell_volume 258.59046579 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.78684000 0.78679600 0.00003700 1 Mn Mn1 1 0.71270200 0.21274200 0.49996100 1 Mn Mn2 1 0.24940300 0.50032100 0.25002500 1 Mn Mn3 1 0.25029900 0.99937400 0.74998500 1 Bi Bi4 1 0.54638600 0.64561200 0.62646400 1 Bi Bi5 1 0.01913700 0.91988000 0.37352600 1 Bi Bi6 1 0.95512200 0.35500200 0.87366800 1 Bi Bi7 1 0.48129500 0.08141600 0.12633400 1 O O8 1 0.09206900 0.73010200 0.17123000 1 O O9 1 0.55882500 0.92086900 0.82878400 1 O O10 1 0.40759000 0.27165600 0.32930700 1 O O11 1 0.94241600 0.07828300 0.67068300 1 O O12 1 0.95669900 0.28676400 0.37773900 1 O O13 1 0.90908100 0.57907000 0.62229500 1 O O14 1 0.54028700 0.71286700 0.12098500 1 O O15 1 0.59183700 0.41919200 0.87897600 1 O O16 1 0.39162500 0.10525400 0.58437000 1 O O17 1 0.52074300 0.80709800 0.41559200 1 O O18 1 0.10818700 0.89317100 0.91555200 1 O O19 1 0.97775900 0.19283000 0.08448700 1 " 1101867,mp-1101867,False,0.0,-0.3914279474999998,1999,"# generated using pymatgen data_ZrCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44164900 _cell_length_b 6.62692900 _cell_length_c 7.81274500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuSn _chemical_formula_sum 'Zr4 Cu4 Sn4' _cell_volume 229.96418462 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.25000000 0.50060200 0.72052200 1 Zr Zr1 1 0.25000000 0.00060200 0.77947800 1 Zr Zr2 1 0.75000000 0.49939800 0.27947800 1 Zr Zr3 1 0.75000000 0.99939800 0.22052200 1 Cu Cu4 1 0.25000000 0.19722600 0.41550200 1 Cu Cu5 1 0.25000000 0.69722600 0.08449800 1 Cu Cu6 1 0.75000000 0.80277400 0.58449800 1 Cu Cu7 1 0.75000000 0.30277400 0.91550200 1 Sn Sn8 1 0.25000000 0.77399500 0.41307800 1 Sn Sn9 1 0.25000000 0.27399500 0.08692200 1 Sn Sn10 1 0.75000000 0.22600500 0.58692200 1 Sn Sn11 1 0.75000000 0.72600500 0.91307800 1 " 556776,mp-556776,False,0.002925981944430056,-2.991096580648149,1999,"# generated using pymatgen data_Sr(PO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.06983100 _cell_length_b 4.55875000 _cell_length_c 10.51745387 _cell_angle_alpha 88.45999363 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(PO3)2 _chemical_formula_sum 'Sr4 P8 O24' _cell_volume 530.56731075 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.80738300 0.03167800 0.98534900 1 Sr Sr1 1 0.19261700 0.96832200 0.01465100 1 Sr Sr2 1 0.69261700 0.03167800 0.48534900 1 Sr Sr3 1 0.30738300 0.96832200 0.51465100 1 P P4 1 0.34936400 0.43655300 0.79336000 1 P P5 1 0.65063600 0.56344700 0.20664000 1 P P6 1 0.98671100 0.93089200 0.28355100 1 P P7 1 0.01328900 0.06910800 0.71644900 1 P P8 1 0.84936400 0.56344700 0.70664000 1 P P9 1 0.48671100 0.06910800 0.21644900 1 P P10 1 0.51328900 0.93089200 0.78355100 1 P P11 1 0.15063600 0.43655300 0.29336000 1 O O12 1 0.89070300 0.89679800 0.66923600 1 O O13 1 0.48461800 0.04195400 0.35989100 1 O O14 1 0.51538200 0.95804600 0.64010900 1 O O15 1 0.24944200 0.50063700 0.38655400 1 O O16 1 0.01538200 0.04195400 0.85989100 1 O O17 1 0.37889800 0.98383200 0.14254500 1 O O18 1 0.74944200 0.49936300 0.11344600 1 O O19 1 0.02754100 0.60728000 0.33102900 1 O O20 1 0.10929700 0.10320200 0.33076400 1 O O21 1 0.75055800 0.49936300 0.61344600 1 O O22 1 0.32775700 0.46902300 0.65268200 1 O O23 1 0.98461800 0.95804600 0.14010900 1 O O24 1 0.82775700 0.53097700 0.84731800 1 O O25 1 0.62110200 0.01616800 0.85745500 1 O O26 1 0.60929700 0.89679800 0.16923600 1 O O27 1 0.47245900 0.60728000 0.83102900 1 O O28 1 0.87889800 0.01616800 0.35745500 1 O O29 1 0.67224300 0.53097700 0.34731800 1 O O30 1 0.39070300 0.10320200 0.83076400 1 O O31 1 0.97245900 0.39272000 0.66897100 1 O O32 1 0.25055800 0.50063700 0.88655400 1 O O33 1 0.52754100 0.39272000 0.16897100 1 O O34 1 0.12110200 0.98383200 0.64254500 1 O O35 1 0.17224300 0.46902300 0.15268200 1 " 19436,mp-19436,False,0.0084712436458112,-2.848766486022728,1999,"# generated using pymatgen data_La7Mo7O30 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.22988668 _cell_length_b 10.22988668 _cell_length_c 10.22988679 _cell_angle_alpha 115.04563296 _cell_angle_beta 115.04563296 _cell_angle_gamma 115.04563146 _symmetry_Int_Tables_number 1 _chemical_formula_structural La7Mo7O30 _chemical_formula_sum 'La7 Mo7 O30' _cell_volume 596.65141377 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.89110100 0.66043400 0.46675200 1 La La1 1 0.46675200 0.89110100 0.66043400 1 La La2 1 0.33956600 0.53324800 0.10889900 1 La La3 1 0.10889900 0.33956600 0.53324800 1 La La4 1 0.53324800 0.10889900 0.33956600 1 La La5 1 0.66043400 0.46675200 0.89110100 1 La La6 1 0.00000000 0.00000000 0.00000000 1 Mo Mo7 1 0.83757600 0.01259200 0.63303100 1 Mo Mo8 1 0.63303100 0.83757600 0.01259200 1 Mo Mo9 1 0.01259200 0.63303100 0.83757600 1 Mo Mo10 1 0.16242400 0.98740800 0.36696900 1 Mo Mo11 1 0.36696900 0.16242400 0.98740800 1 Mo Mo12 1 0.98740800 0.36696900 0.16242400 1 Mo Mo13 1 0.50000000 0.50000000 0.50000000 1 O O14 1 0.80888800 0.62879600 0.65924800 1 O O15 1 0.65924800 0.80888800 0.62879600 1 O O16 1 0.62879600 0.65924800 0.80888800 1 O O17 1 0.19111200 0.37120400 0.34075200 1 O O18 1 0.34075200 0.19111200 0.37120400 1 O O19 1 0.37120400 0.34075200 0.19111200 1 O O20 1 0.62199800 0.97525600 0.48437100 1 O O21 1 0.48437100 0.62199800 0.97525600 1 O O22 1 0.97525600 0.48437100 0.62199800 1 O O23 1 0.37800200 0.02474400 0.51562900 1 O O24 1 0.51562900 0.37800200 0.02474400 1 O O25 1 0.02474400 0.51562900 0.37800200 1 O O26 1 0.07040100 0.01016100 0.78131300 1 O O27 1 0.78131300 0.07040100 0.01016100 1 O O28 1 0.22507700 0.60541400 0.27305700 1 O O29 1 0.60541400 0.27305700 0.22507700 1 O O30 1 0.27305700 0.22507700 0.60541400 1 O O31 1 0.77492300 0.39458600 0.72694300 1 O O32 1 0.39458600 0.72694300 0.77492300 1 O O33 1 0.72694300 0.77492300 0.39458600 1 O O34 1 0.76137300 0.29546500 0.95644900 1 O O35 1 0.29546500 0.95644900 0.76137300 1 O O36 1 0.95644900 0.76137300 0.29546500 1 O O37 1 0.23862700 0.70453500 0.04355100 1 O O38 1 0.70453500 0.04355100 0.23862700 1 O O39 1 0.04355100 0.23862700 0.70453500 1 O O40 1 0.98983900 0.21868700 0.92959900 1 O O41 1 0.21868700 0.92959900 0.98983900 1 O O42 1 0.92959900 0.98983900 0.21868700 1 O O43 1 0.01016100 0.78131300 0.07040100 1 " 555399,mp-555399,False,0.0,-2.5669991542982458,1999,"# generated using pymatgen data_SrFe3(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.23694561 _cell_length_b 9.23694561 _cell_length_c 9.23694561 _cell_angle_alpha 138.01043462 _cell_angle_beta 110.06543223 _cell_angle_gamma 85.04578075 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFe3(PO4)3 _chemical_formula_sum 'Sr2 Fe6 P6 O24' _cell_volume 477.06772402 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.14976600 0.39976600 1 Sr Sr1 1 0.25000000 0.85023400 0.60023400 1 Fe Fe2 1 0.61755800 0.61755800 0.50000000 1 Fe Fe3 1 0.38244200 0.38244200 0.50000000 1 Fe Fe4 1 0.11755800 0.61755800 0.00000000 1 Fe Fe5 1 0.88244200 0.38244200 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.00000000 1 Fe Fe7 1 0.50000000 0.50000000 0.00000000 1 P P8 1 0.32349000 0.82349000 0.00000000 1 P P9 1 0.75000000 0.65560100 0.90560100 1 P P10 1 0.17651000 0.17651000 0.50000000 1 P P11 1 0.67651000 0.17651000 0.00000000 1 P P12 1 0.25000000 0.34439900 0.09439900 1 P P13 1 0.82349000 0.82349000 0.50000000 1 O O14 1 0.57350200 0.93167700 0.77755400 1 O O15 1 0.07350200 0.29594800 0.64182500 1 O O16 1 0.84246900 0.88389600 0.04142700 1 O O17 1 0.34587700 0.70405200 0.77755400 1 O O18 1 0.13946100 0.20431800 0.34219800 1 O O19 1 0.34246900 0.30104200 0.95857300 1 O O20 1 0.63788000 0.70273700 0.34219800 1 O O21 1 0.86053900 0.79568200 0.65780200 1 O O22 1 0.36617000 0.48957500 0.35574500 1 O O23 1 0.15412300 0.93167700 0.35817500 1 O O24 1 0.63946100 0.29726300 0.93514300 1 O O25 1 0.63383000 0.51042500 0.64425500 1 O O26 1 0.86212000 0.20431800 0.06485700 1 O O27 1 0.84587700 0.06832300 0.64182500 1 O O28 1 0.36053900 0.70273700 0.06485700 1 O O29 1 0.36212000 0.29726300 0.65780200 1 O O30 1 0.65753100 0.69895800 0.04142700 1 O O31 1 0.92649800 0.70405200 0.35817500 1 O O32 1 0.15753100 0.11610300 0.95857300 1 O O33 1 0.86617000 0.51042500 0.87659500 1 O O34 1 0.13383000 0.48957500 0.12340500 1 O O35 1 0.13788000 0.79568200 0.93514300 1 O O36 1 0.65412300 0.29594800 0.22244600 1 O O37 1 0.42649800 0.06832300 0.22244600 1 " 15922,mp-15922,False,0.0,-3.1967967393749994,1999,"# generated using pymatgen data_Gd2ReO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64164300 _cell_length_b 8.64164300 _cell_length_c 5.77725100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2ReO5 _chemical_formula_sum 'Gd8 Re4 O20' _cell_volume 431.43351401 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.35885600 0.34968200 0.24977400 1 Gd Gd1 1 0.84968200 0.14114400 0.24977400 1 Gd Gd2 1 0.15031800 0.85885600 0.24977400 1 Gd Gd3 1 0.64114400 0.65031800 0.24977400 1 Gd Gd4 1 0.85885600 0.84968200 0.75022600 1 Gd Gd5 1 0.34968200 0.64114400 0.75022600 1 Gd Gd6 1 0.65031800 0.35885600 0.75022600 1 Gd Gd7 1 0.14114400 0.15031800 0.75022600 1 Re Re8 1 0.00000000 0.50000000 0.14760200 1 Re Re9 1 0.50000000 0.00000000 0.85239800 1 Re Re10 1 0.00000000 0.50000000 0.54038600 1 Re Re11 1 0.50000000 0.00000000 0.45961400 1 O O12 1 0.00000000 0.00000000 0.00000000 1 O O13 1 0.50000000 0.50000000 0.00000000 1 O O14 1 0.00000000 0.00000000 0.50000000 1 O O15 1 0.50000000 0.50000000 0.50000000 1 O O16 1 0.29954400 0.90579500 0.90478500 1 O O17 1 0.40579500 0.20045600 0.90478500 1 O O18 1 0.59420500 0.79954400 0.90478500 1 O O19 1 0.70045600 0.09420500 0.90478500 1 O O20 1 0.20045600 0.59420500 0.09521500 1 O O21 1 0.09420500 0.29954400 0.09521500 1 O O22 1 0.90579500 0.70045600 0.09521500 1 O O23 1 0.79954400 0.40579500 0.09521500 1 O O24 1 0.90817700 0.29896000 0.60071400 1 O O25 1 0.79896000 0.59182300 0.60071400 1 O O26 1 0.20104000 0.40817700 0.60071400 1 O O27 1 0.09182300 0.70104000 0.60071400 1 O O28 1 0.59182300 0.20104000 0.39928600 1 O O29 1 0.70104000 0.90817700 0.39928600 1 O O30 1 0.29896000 0.09182300 0.39928600 1 O O31 1 0.40817700 0.79896000 0.39928600 1 " 15931,mp-15931,False,0.0,-1.6857591973750004,1999,"# generated using pymatgen data_NdCrS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.79012600 _cell_length_b 7.80370100 _cell_length_c 13.04086200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCrS3 _chemical_formula_sum 'Nd4 Cr4 S12' _cell_volume 385.70970652 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.25000000 0.08899900 0.82785800 1 Nd Nd1 1 0.75000000 0.91100100 0.17214200 1 Nd Nd2 1 0.25000000 0.58899900 0.67214200 1 Nd Nd3 1 0.75000000 0.41100100 0.32785800 1 Cr Cr4 1 0.25000000 0.33723500 0.05130500 1 Cr Cr5 1 0.75000000 0.66276500 0.94869500 1 Cr Cr6 1 0.25000000 0.83723500 0.44869500 1 Cr Cr7 1 0.75000000 0.16276500 0.55130500 1 S S8 1 0.25000000 0.48976100 0.89389000 1 S S9 1 0.75000000 0.51023900 0.10611000 1 S S10 1 0.25000000 0.98976100 0.60611000 1 S S11 1 0.75000000 0.01023900 0.39389000 1 S S12 1 0.25000000 0.34070500 0.49413000 1 S S13 1 0.75000000 0.65929500 0.50587000 1 S S14 1 0.25000000 0.84070500 0.00587000 1 S S15 1 0.75000000 0.15929500 0.99413000 1 S S16 1 0.75000000 0.30636000 0.71262500 1 S S17 1 0.25000000 0.69364000 0.28737500 1 S S18 1 0.75000000 0.80636000 0.78737500 1 S S19 1 0.25000000 0.19364000 0.21262500 1 " 669330,mp-669330,False,0.0,-1.5057487442062496,1999,"# generated using pymatgen data_KCe2CuSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.96678271 _cell_length_b 22.60704529 _cell_length_c 7.10960736 _cell_angle_alpha 83.90128182 _cell_angle_beta 78.17151252 _cell_angle_gamma 17.92720567 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCe2CuSe6 _chemical_formula_sum 'K4 Ce8 Cu4 Se24' _cell_volume 1062.71932182 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.99757900 0.50242100 0.50242100 1 K K1 1 0.74757900 0.25242100 0.25242100 1 K K2 1 0.25242100 0.74757900 0.74757900 1 K K3 1 0.50242100 0.99757900 0.99757900 1 Ce Ce4 1 0.66213900 0.66213900 0.33786100 1 Ce Ce5 1 0.83755900 0.83755900 0.16244100 1 Ce Ce6 1 0.08755900 0.08755900 0.41244100 1 Ce Ce7 1 0.41244100 0.41244100 0.08755900 1 Ce Ce8 1 0.91213900 0.91213900 0.58786200 1 Ce Ce9 1 0.16244100 0.16244100 0.83755900 1 Ce Ce10 1 0.33786100 0.33786100 0.66213900 1 Ce Ce11 1 0.58786100 0.58786100 0.91213900 1 Cu Cu12 1 0.16339900 0.16339900 0.33660100 1 Cu Cu13 1 0.08660100 0.08660100 0.91339900 1 Cu Cu14 1 0.91339900 0.91339900 0.08660100 1 Cu Cu15 1 0.33660100 0.33660100 0.16339900 1 Se Se16 1 0.36461700 0.86393900 0.63885200 1 Se Se17 1 0.44391800 0.66496400 0.33417300 1 Se Se18 1 0.15301300 0.44490500 0.05297400 1 Se Se19 1 0.34910800 0.05297400 0.44490500 1 Se Se20 1 0.09698700 0.80509500 0.19702600 1 Se Se21 1 0.63885200 0.13259100 0.36461700 1 Se Se22 1 0.69305400 0.91582700 0.58503600 1 Se Se23 1 0.90089200 0.19702600 0.80509500 1 Se Se24 1 0.11740900 0.61114800 0.38606100 1 Se Se25 1 0.55694600 0.33417300 0.66496400 1 Se Se26 1 0.80608200 0.58503600 0.91582700 1 Se Se27 1 0.44490500 0.15301300 0.34910800 1 Se Se28 1 0.91582700 0.69305400 0.80608200 1 Se Se29 1 0.38606100 0.88538300 0.11740900 1 Se Se30 1 0.86393900 0.36461700 0.13259100 1 Se Se31 1 0.19702600 0.90089200 0.09698700 1 Se Se32 1 0.58503600 0.80608200 0.69305400 1 Se Se33 1 0.66496400 0.44391800 0.55694600 1 Se Se34 1 0.13259100 0.63885200 0.86393900 1 Se Se35 1 0.61114800 0.11740900 0.88538300 1 Se Se36 1 0.88538300 0.38606100 0.61114800 1 Se Se37 1 0.80509500 0.09698700 0.90089200 1 Se Se38 1 0.05297400 0.34910800 0.15301300 1 Se Se39 1 0.33417300 0.55694600 0.44391800 1 " 23659,mp-23659,False,0.0,-2.6627979898350818,1999,"# generated using pymatgen data_Na4Ga3Si3BrO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.10820200 _cell_length_b 9.10820200 _cell_length_c 9.10820200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Ga3Si3BrO12 _chemical_formula_sum 'Na8 Ga6 Si6 Br2 O24' _cell_volume 755.61045996 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.31908600 0.31908600 0.68091400 1 Na Na1 1 0.68091400 0.31908600 0.31908600 1 Na Na2 1 0.18091400 0.81908600 0.81908600 1 Na Na3 1 0.81908600 0.18091400 0.81908600 1 Na Na4 1 0.18091400 0.18091400 0.18091400 1 Na Na5 1 0.81908600 0.81908600 0.18091400 1 Na Na6 1 0.68091400 0.68091400 0.68091400 1 Na Na7 1 0.31908600 0.68091400 0.31908600 1 Ga Ga8 1 0.50000000 0.75000000 0.00000000 1 Ga Ga9 1 0.25000000 0.00000000 0.50000000 1 Ga Ga10 1 0.00000000 0.50000000 0.25000000 1 Ga Ga11 1 0.50000000 0.25000000 0.00000000 1 Ga Ga12 1 0.00000000 0.50000000 0.75000000 1 Ga Ga13 1 0.75000000 0.00000000 0.50000000 1 Si Si14 1 0.50000000 0.00000000 0.25000000 1 Si Si15 1 0.00000000 0.25000000 0.50000000 1 Si Si16 1 0.25000000 0.50000000 0.00000000 1 Si Si17 1 0.00000000 0.75000000 0.50000000 1 Si Si18 1 0.50000000 0.00000000 0.75000000 1 Si Si19 1 0.75000000 0.50000000 0.00000000 1 Br Br20 1 0.50000000 0.50000000 0.50000000 1 Br Br21 1 0.00000000 0.00000000 0.00000000 1 O O22 1 0.43128200 0.13550600 0.15239800 1 O O23 1 0.34760200 0.63550600 0.06871800 1 O O24 1 0.63550600 0.06871800 0.34760200 1 O O25 1 0.84760200 0.43128200 0.86449400 1 O O26 1 0.15239800 0.56871800 0.86449400 1 O O27 1 0.86449400 0.15239800 0.56871800 1 O O28 1 0.06871800 0.34760200 0.63550600 1 O O29 1 0.56871800 0.13550600 0.84760200 1 O O30 1 0.93128200 0.34760200 0.36449400 1 O O31 1 0.84760200 0.56871800 0.13550600 1 O O32 1 0.65239800 0.63550600 0.93128200 1 O O33 1 0.06871800 0.65239800 0.36449400 1 O O34 1 0.65239800 0.36449400 0.06871800 1 O O35 1 0.34760200 0.36449400 0.93128200 1 O O36 1 0.43128200 0.86449400 0.84760200 1 O O37 1 0.13550600 0.84760200 0.56871800 1 O O38 1 0.93128200 0.65239800 0.63550600 1 O O39 1 0.36449400 0.93128200 0.34760200 1 O O40 1 0.63550600 0.93128200 0.65239800 1 O O41 1 0.15239800 0.43128200 0.13550600 1 O O42 1 0.36449400 0.06871800 0.65239800 1 O O43 1 0.13550600 0.15239800 0.43128200 1 O O44 1 0.86449400 0.84760200 0.43128200 1 O O45 1 0.56871800 0.86449400 0.15239800 1 " 3398,mp-3398,False,0.0,-0.5250640680000004,2000,"# generated using pymatgen data_Ho2Ni2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40085293 _cell_length_b 7.40085293 _cell_length_c 3.71657200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.29458014 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Ni2Pb _chemical_formula_sum 'Ho2 Ni2 Pb1' _cell_volume 103.94594156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.35944100 0.64055900 0.50000000 1 Ho Ho1 1 0.64055900 0.35944100 0.50000000 1 Ni Ni2 1 0.79922800 0.20077200 0.00000000 1 Ni Ni3 1 0.20077200 0.79922800 0.00000000 1 Pb Pb4 1 0.00000000 0.00000000 0.00000000 1 " 18798,mp-18798,False,0.0,-2.5719552776883794,2000,"# generated using pymatgen data_Sr2Mn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84969000 _cell_length_b 5.63337600 _cell_length_c 11.05635600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Mn2O5 _chemical_formula_sum 'Sr4 Mn4 O10' _cell_volume 239.77644234 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.21758500 0.86684400 1 Sr Sr1 1 0.00000000 0.78241400 0.13315600 1 Sr Sr2 1 0.00000000 0.71758600 0.63315600 1 Sr Sr3 1 0.00000000 0.28241500 0.36684500 1 Mn Mn4 1 0.49999900 0.24277300 0.62383600 1 Mn Mn5 1 0.49999900 0.75722800 0.37616400 1 Mn Mn6 1 0.49999900 0.74277300 0.87616300 1 Mn Mn7 1 0.49999900 0.25722700 0.12383700 1 O O8 1 0.49999900 0.50000000 0.50000000 1 O O9 1 0.49999900 0.00000000 0.00000000 1 O O10 1 0.49999900 0.97298500 0.73050700 1 O O11 1 0.49999900 0.02701600 0.26949300 1 O O12 1 0.49999900 0.47298300 0.76949300 1 O O13 1 0.49999900 0.52701600 0.23050700 1 O O14 1 0.00000000 0.20162300 0.59792800 1 O O15 1 0.00000000 0.79837600 0.40207200 1 O O16 1 0.00000000 0.29837600 0.09792800 1 O O17 1 0.00000000 0.70162300 0.90207200 1 " 1199414,mp-1199414,False,1.3969003642499986,1.0386812762499993,2000,"# generated using pymatgen data_Pd(IN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.56583500 _cell_length_b 10.11621100 _cell_length_c 13.47801300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd(IN)2 _chemical_formula_sum 'Pd8 I16 N16' _cell_volume 1167.92096542 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.37022700 0.85848300 0.26806400 1 Pd Pd1 1 0.62977300 0.64151700 0.76806400 1 Pd Pd2 1 0.12977300 0.35848300 0.73193600 1 Pd Pd3 1 0.87022700 0.14151700 0.23193600 1 Pd Pd4 1 0.62977300 0.14151700 0.73193600 1 Pd Pd5 1 0.37022700 0.35848300 0.23193600 1 Pd Pd6 1 0.87022700 0.64151700 0.26806400 1 Pd Pd7 1 0.12977300 0.85848300 0.76806400 1 I I8 1 0.32900600 0.64620200 0.44281300 1 I I9 1 0.67099400 0.85379800 0.94281300 1 I I10 1 0.17099400 0.14620200 0.55718700 1 I I11 1 0.82900600 0.35379800 0.05718700 1 I I12 1 0.67099400 0.35379800 0.55718700 1 I I13 1 0.32900600 0.14620200 0.05718700 1 I I14 1 0.82900600 0.85379800 0.44281300 1 I I15 1 0.17099400 0.64620200 0.94281300 1 I I16 1 0.59594100 0.63662600 0.17779700 1 I I17 1 0.40405900 0.86337400 0.67779700 1 I I18 1 0.90405900 0.13662600 0.82220300 1 I I19 1 0.09594100 0.36337400 0.32220300 1 I I20 1 0.40405900 0.36337400 0.82220300 1 I I21 1 0.59594100 0.13662600 0.32220300 1 I I22 1 0.09594100 0.86337400 0.17779700 1 I I23 1 0.90405900 0.63662600 0.67779700 1 N N24 1 0.35828800 0.83992600 0.40559300 1 N N25 1 0.64171200 0.66007400 0.90559300 1 N N26 1 0.14171200 0.33992600 0.59440700 1 N N27 1 0.85828800 0.16007400 0.09440700 1 N N28 1 0.64171200 0.16007400 0.59440700 1 N N29 1 0.35828800 0.33992600 0.09440700 1 N N30 1 0.85828800 0.66007400 0.40559300 1 N N31 1 0.14171200 0.83992600 0.90559300 1 N N32 1 0.55422500 0.83582700 0.19227500 1 N N33 1 0.44577500 0.66417300 0.69227500 1 N N34 1 0.94577500 0.33582700 0.80772500 1 N N35 1 0.05422500 0.16417300 0.30772500 1 N N36 1 0.44577500 0.16417300 0.80772500 1 N N37 1 0.55422500 0.33582700 0.30772500 1 N N38 1 0.05422500 0.66417300 0.19227500 1 N N39 1 0.94577500 0.83582700 0.69227500 1 " 17872,mp-17872,False,0.0,-1.7999435786904765,2000,"# generated using pymatgen data_Ba(YTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49326800 _cell_length_b 13.83038100 _cell_length_c 16.33211400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(YTe2)2 _chemical_formula_sum 'Ba4 Y8 Te16' _cell_volume 1014.93649635 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.23852300 0.33035900 1 Ba Ba1 1 0.75000000 0.76147700 0.66964100 1 Ba Ba2 1 0.25000000 0.73852300 0.16964100 1 Ba Ba3 1 0.75000000 0.26147700 0.83035900 1 Y Y4 1 0.25000000 0.55900700 0.39033400 1 Y Y5 1 0.75000000 0.44099300 0.60966600 1 Y Y6 1 0.25000000 0.05900700 0.10966600 1 Y Y7 1 0.75000000 0.94099300 0.89033400 1 Y Y8 1 0.75000000 0.41906100 0.09640400 1 Y Y9 1 0.25000000 0.58093900 0.90359600 1 Y Y10 1 0.75000000 0.91906100 0.40359600 1 Y Y11 1 0.25000000 0.08093900 0.59640400 1 Te Te12 1 0.75000000 0.02762600 0.71590900 1 Te Te13 1 0.25000000 0.97237400 0.28409100 1 Te Te14 1 0.75000000 0.52762600 0.78409100 1 Te Te15 1 0.25000000 0.47237400 0.21590900 1 Te Te16 1 0.75000000 0.40951900 0.42382400 1 Te Te17 1 0.25000000 0.59048100 0.57617600 1 Te Te18 1 0.75000000 0.90951900 0.07617600 1 Te Te19 1 0.25000000 0.09048100 0.92382400 1 Te Te20 1 0.75000000 0.20461000 0.16096600 1 Te Te21 1 0.25000000 0.79539000 0.83903400 1 Te Te22 1 0.75000000 0.70461000 0.33903400 1 Te Te23 1 0.25000000 0.29539000 0.66096600 1 Te Te24 1 0.75000000 0.12727300 0.47130000 1 Te Te25 1 0.25000000 0.87272700 0.52870000 1 Te Te26 1 0.75000000 0.62727300 0.02870000 1 Te Te27 1 0.25000000 0.37272700 0.97130000 1 " 17841,mp-17841,False,0.0,-3.099919700666667,2000,"# generated using pymatgen data_Mg4Nb2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22545854 _cell_length_b 5.22545854 _cell_length_c 14.19895800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000686 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4Nb2O9 _chemical_formula_sum 'Mg8 Nb4 O18' _cell_volume 335.76536000 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.66666700 0.33333300 0.51659400 1 Mg Mg1 1 0.33333300 0.66666700 0.98340600 1 Mg Mg2 1 0.33333300 0.66666700 0.48340600 1 Mg Mg3 1 0.66666700 0.33333300 0.01659400 1 Mg Mg4 1 0.66666700 0.33333300 0.30780700 1 Mg Mg5 1 0.33333300 0.66666700 0.19219300 1 Mg Mg6 1 0.33333300 0.66666700 0.69219300 1 Mg Mg7 1 0.66666700 0.33333300 0.80780700 1 Nb Nb8 1 0.00000000 0.00000000 0.35800900 1 Nb Nb9 1 0.00000000 0.00000000 0.14199100 1 Nb Nb10 1 0.00000000 0.00000000 0.64199100 1 Nb Nb11 1 0.00000000 0.00000000 0.85800900 1 O O12 1 0.34756700 0.02899000 0.91558400 1 O O13 1 0.97101000 0.31857600 0.91558400 1 O O14 1 0.68142400 0.65243300 0.91558400 1 O O15 1 0.31857600 0.97101000 0.58441600 1 O O16 1 0.65243300 0.68142400 0.58441600 1 O O17 1 0.02899000 0.34756700 0.58441600 1 O O18 1 0.65243300 0.97101000 0.08441600 1 O O19 1 0.02899000 0.68142400 0.08441600 1 O O20 1 0.31857600 0.34756700 0.08441600 1 O O21 1 0.68142400 0.02899000 0.41558400 1 O O22 1 0.34756700 0.31857600 0.41558400 1 O O23 1 0.97101000 0.65243300 0.41558400 1 O O24 1 0.29019600 0.00000000 0.25000000 1 O O25 1 0.00000000 0.29019600 0.25000000 1 O O26 1 0.70980400 0.70980400 0.25000000 1 O O27 1 0.70980400 0.00000000 0.75000000 1 O O28 1 0.00000000 0.70980400 0.75000000 1 O O29 1 0.29019600 0.29019600 0.75000000 1 " 18710,mp-18710,False,0.0,-1.3385950853835233,2000,"# generated using pymatgen data_RbSm2Ag3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.04675463 _cell_length_b 8.04675463 _cell_length_c 17.67729600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.39005936 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSm2Ag3Se5 _chemical_formula_sum 'Rb2 Sm4 Ag6 Se10' _cell_volume 599.92838484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.43602000 0.56398000 0.25000000 1 Rb Rb1 1 0.56398000 0.43602000 0.75000000 1 Sm Sm2 1 0.30924600 0.69075400 0.90489500 1 Sm Sm3 1 0.30924600 0.69075400 0.59510500 1 Sm Sm4 1 0.69075400 0.30924600 0.40489500 1 Sm Sm5 1 0.69075400 0.30924600 0.09510500 1 Ag Ag6 1 0.08581200 0.91418800 0.96334900 1 Ag Ag7 1 0.08581200 0.91418800 0.53665100 1 Ag Ag8 1 0.91418800 0.08581200 0.46334900 1 Ag Ag9 1 0.16117000 0.83883000 0.25000000 1 Ag Ag10 1 0.83883000 0.16117000 0.75000000 1 Ag Ag11 1 0.91418800 0.08581200 0.03665100 1 Se Se12 1 0.67876900 0.32123100 0.57115000 1 Se Se13 1 0.93528400 0.06471600 0.88053300 1 Se Se14 1 0.32123100 0.67876900 0.42885000 1 Se Se15 1 0.32123100 0.67876900 0.07115000 1 Se Se16 1 0.67876900 0.32123100 0.92885000 1 Se Se17 1 0.75722900 0.24277100 0.25000000 1 Se Se18 1 0.24277100 0.75722900 0.75000000 1 Se Se19 1 0.93528400 0.06471600 0.61946700 1 Se Se20 1 0.06471600 0.93528400 0.38053300 1 Se Se21 1 0.06471600 0.93528400 0.11946700 1 " 1198516,mp-1198516,False,0.7725206875413599,0.010126515882353046,2000,"# generated using pymatgen data_Ag3CN(ClO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86581100 _cell_length_b 21.80293300 _cell_length_c 5.22039452 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.85887709 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3CN(ClO5)2 _chemical_formula_sum 'Ag6 C2 N2 Cl4 O20' _cell_volume 553.76395631 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.26736300 0.24134900 0.92821700 1 Ag Ag1 1 0.73263700 0.74134900 0.07178300 1 Ag Ag2 1 0.14930000 0.13388700 0.62011500 1 Ag Ag3 1 0.85070000 0.63388700 0.37988500 1 Ag Ag4 1 0.29301200 0.36573600 0.34391100 1 Ag Ag5 1 0.70698800 0.86573600 0.65608900 1 C C6 1 0.24205700 0.23185600 0.53290400 1 C C7 1 0.75794300 0.73185600 0.46709600 1 N N8 1 0.24906400 0.25708700 0.33278300 1 N N9 1 0.75093600 0.75708700 0.66721700 1 Cl Cl10 1 0.79319900 0.37917100 0.84716100 1 Cl Cl11 1 0.20680100 0.87917100 0.15283900 1 Cl Cl12 1 0.65648600 0.10590700 0.13917700 1 Cl Cl13 1 0.34351400 0.60590700 0.86082300 1 O O14 1 0.69213200 0.43822600 0.92351900 1 O O15 1 0.30786800 0.93822600 0.07648100 1 O O16 1 0.74047800 0.36831100 0.57019600 1 O O17 1 0.25952200 0.86831100 0.42980400 1 O O18 1 0.66386500 0.33003400 0.99677200 1 O O19 1 0.33613500 0.83003400 0.00322800 1 O O20 1 0.09540600 0.37491000 0.88728300 1 O O21 1 0.90459400 0.87491000 0.11271700 1 O O22 1 0.78155400 0.04804300 0.08109300 1 O O23 1 0.21844600 0.54804300 0.91890700 1 O O24 1 0.77257000 0.15535500 0.98173700 1 O O25 1 0.22743000 0.65535500 0.01826300 1 O O26 1 0.70185300 0.12139600 0.41496100 1 O O27 1 0.29814700 0.62139600 0.58503900 1 O O28 1 0.35646700 0.10406200 0.09522700 1 O O29 1 0.64353300 0.60406200 0.90477300 1 O O30 1 0.05690800 0.00616500 0.60783800 1 O O31 1 0.94309200 0.50616500 0.39216200 1 O O32 1 0.17158700 0.48152600 0.40030000 1 O O33 1 0.82841300 0.98152600 0.59970000 1 " 1079020,mp-1079020,False,0.31374075874999985,0.31374075874999985,2000,"# generated using pymatgen data_Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35711117 _cell_length_b 5.35711117 _cell_length_c 5.88204500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.69212739 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge _chemical_formula_sum Ge8 _cell_volume 156.85237093 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.71799300 0.28200700 0.50000000 1 Ge Ge1 1 0.21799300 0.78200700 0.00000000 1 Ge Ge2 1 0.28200700 0.71799300 0.50000000 1 Ge Ge3 1 0.78200700 0.21799300 0.00000000 1 Ge Ge4 1 0.33116800 0.33116800 0.82909600 1 Ge Ge5 1 0.66883200 0.66883200 0.17090400 1 Ge Ge6 1 0.16883200 0.16883200 0.32909600 1 Ge Ge7 1 0.83116800 0.83116800 0.67090400 1 " 18628,mp-18628,False,0.0,-0.43408922194444344,2000,"# generated using pymatgen data_Dy5B2C5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.15992800 _cell_length_b 8.15992800 _cell_length_c 10.76677100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy5B2C5 _chemical_formula_sum 'Dy20 B8 C20' _cell_volume 716.89925577 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.00000000 0.63894900 1 Dy Dy1 1 0.00000000 0.50000000 0.86105100 1 Dy Dy2 1 0.00000000 0.50000000 0.36105100 1 Dy Dy3 1 0.50000000 0.00000000 0.13894900 1 Dy Dy4 1 0.28667300 0.40659900 0.60026200 1 Dy Dy5 1 0.71332700 0.59340100 0.60026200 1 Dy Dy6 1 0.40659900 0.28667300 0.89973800 1 Dy Dy7 1 0.90659900 0.21332700 0.60026200 1 Dy Dy8 1 0.09340100 0.78667300 0.60026200 1 Dy Dy9 1 0.21332700 0.90659900 0.89973800 1 Dy Dy10 1 0.78667300 0.09340100 0.89973800 1 Dy Dy11 1 0.59340100 0.71332700 0.89973800 1 Dy Dy12 1 0.21332700 0.09340100 0.39973800 1 Dy Dy13 1 0.78667300 0.90659900 0.39973800 1 Dy Dy14 1 0.09340100 0.21332700 0.10026200 1 Dy Dy15 1 0.59340100 0.28667300 0.39973800 1 Dy Dy16 1 0.40659900 0.71332700 0.39973800 1 Dy Dy17 1 0.28667300 0.59340100 0.10026200 1 Dy Dy18 1 0.71332700 0.40659900 0.10026200 1 Dy Dy19 1 0.90659900 0.78667300 0.10026200 1 B B20 1 0.34391700 0.34391700 0.25000000 1 B B21 1 0.84391700 0.84391700 0.75000000 1 B B22 1 0.65608300 0.34391700 0.75000000 1 B B23 1 0.34391700 0.65608300 0.75000000 1 B B24 1 0.15608300 0.15608300 0.75000000 1 B B25 1 0.15608300 0.84391700 0.25000000 1 B B26 1 0.84391700 0.15608300 0.25000000 1 B B27 1 0.65608300 0.65608300 0.25000000 1 C C28 1 0.00000000 0.50000000 0.59700500 1 C C29 1 0.00000000 0.50000000 0.09700500 1 C C30 1 0.50000000 0.00000000 0.40299500 1 C C31 1 0.50000000 0.00000000 0.90299500 1 C C32 1 0.30216300 0.39812800 0.37581500 1 C C33 1 0.69783700 0.60187200 0.37581500 1 C C34 1 0.39812800 0.30216300 0.12418500 1 C C35 1 0.89812800 0.19783700 0.37581500 1 C C36 1 0.10187200 0.80216300 0.37581500 1 C C37 1 0.19783700 0.89812800 0.12418500 1 C C38 1 0.80216300 0.10187200 0.12418500 1 C C39 1 0.60187200 0.69783700 0.12418500 1 C C40 1 0.89812800 0.80216300 0.87581500 1 C C41 1 0.69783700 0.39812800 0.87581500 1 C C42 1 0.30216300 0.60187200 0.87581500 1 C C43 1 0.39812800 0.69783700 0.62418500 1 C C44 1 0.60187200 0.30216300 0.62418500 1 C C45 1 0.10187200 0.19783700 0.87581500 1 C C46 1 0.80216300 0.89812800 0.62418500 1 C C47 1 0.19783700 0.10187200 0.62418500 1 " 7117,mp-7117,False,0.0,-1.3252349382552078,2000,"# generated using pymatgen data_LiAlSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61595700 _cell_length_b 6.91611200 _cell_length_c 8.36035700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlSe2 _chemical_formula_sum 'Li4 Al4 Se8' _cell_volume 382.54234379 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00320700 0.58785500 0.87838100 1 Li Li1 1 0.50320700 0.41214500 0.12161900 1 Li Li2 1 0.50320700 0.91214500 0.37838100 1 Li Li3 1 0.00320700 0.08785500 0.62161900 1 Al Al4 1 0.99979400 0.57309300 0.37399300 1 Al Al5 1 0.49979400 0.42690700 0.62600700 1 Al Al6 1 0.49979400 0.92690700 0.87399300 1 Al Al7 1 0.99979400 0.07309300 0.12600700 1 Se Se8 1 0.11305500 0.90588700 0.36349200 1 Se Se9 1 0.61305500 0.09411300 0.63650800 1 Se Se10 1 0.61305500 0.59411300 0.86349200 1 Se Se11 1 0.11305500 0.40588700 0.13650800 1 Se Se12 1 0.63374400 0.56340800 0.38340200 1 Se Se13 1 0.13374400 0.43659200 0.61659800 1 Se Se14 1 0.13374400 0.93659200 0.88340200 1 Se Se15 1 0.63374400 0.06340800 0.11659800 1 " 17812,mp-17812,False,0.007343072187500077,-3.2701283625000004,2000,"# generated using pymatgen data_Sm2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39481200 _cell_length_b 8.70398000 _cell_length_c 9.89361198 _cell_angle_alpha 84.50727059 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2SiTeO4 _chemical_formula_sum 'Sm8 Si4 Te4 O16' _cell_volume 548.15303102 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.30390200 0.83619000 0.65483600 1 Sm Sm1 1 0.19609800 0.33619000 0.65483600 1 Sm Sm2 1 0.69609800 0.16381000 0.34516400 1 Sm Sm3 1 0.80390200 0.66381000 0.34516400 1 Sm Sm4 1 0.15386300 0.30456700 0.10803100 1 Sm Sm5 1 0.65386300 0.19543300 0.89196900 1 Sm Sm6 1 0.84613700 0.69543300 0.89196900 1 Sm Sm7 1 0.34613700 0.80456700 0.10803100 1 Si Si8 1 0.80898500 0.94385900 0.12490800 1 Si Si9 1 0.19101500 0.05614100 0.87509200 1 Si Si10 1 0.30898500 0.55614100 0.87509200 1 Si Si11 1 0.69101500 0.44385900 0.12490800 1 Te Te12 1 0.71390800 0.37977200 0.58868300 1 Te Te13 1 0.21390800 0.12022800 0.41131700 1 Te Te14 1 0.28609200 0.62022800 0.41131700 1 Te Te15 1 0.78609200 0.87977200 0.58868300 1 O O16 1 0.86593200 0.40896400 0.24746100 1 O O17 1 0.36593200 0.09103600 0.75253900 1 O O18 1 0.13406800 0.59103600 0.75253900 1 O O19 1 0.63406800 0.90896400 0.24746100 1 O O20 1 0.50695800 0.31719000 0.16047000 1 O O21 1 0.00695800 0.18281000 0.83953000 1 O O22 1 0.49304200 0.68281000 0.83953000 1 O O23 1 0.99304200 0.81719000 0.16047000 1 O O24 1 0.86579000 0.12718400 0.12485100 1 O O25 1 0.19616000 0.57683800 0.02200800 1 O O26 1 0.13421000 0.87281600 0.87514900 1 O O27 1 0.63421000 0.62718400 0.12485100 1 O O28 1 0.30384000 0.07683800 0.02200800 1 O O29 1 0.80384000 0.42316200 0.97799200 1 O O30 1 0.69616000 0.92316200 0.97799200 1 O O31 1 0.36579000 0.37281600 0.87514900 1 " 1198634,mp-1198634,False,0.04548703926040698,-1.5928657021875,2000,"# generated using pymatgen data_YbP3(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.02201260 _cell_length_b 8.02201260 _cell_length_c 12.63868421 _cell_angle_alpha 59.61803790 _cell_angle_beta 59.61803790 _cell_angle_gamma 42.97085454 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbP3(HO)6 _chemical_formula_sum 'Yb2 P6 H12 O12' _cell_volume 465.34804535 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.50000000 0.00000000 1 Yb Yb1 1 0.50000000 0.50000000 0.50000000 1 P P2 1 0.82259100 0.82259100 0.08747800 1 P P3 1 0.17740900 0.17740900 0.91252200 1 P P4 1 0.90713700 0.90713700 0.71420700 1 P P5 1 0.09286300 0.09286300 0.28579300 1 P P6 1 0.65829600 0.65829600 0.64549500 1 P P7 1 0.34170400 0.34170400 0.35450500 1 H H8 1 0.72083700 0.72083700 0.10211200 1 H H9 1 0.27916300 0.27916300 0.89788800 1 H H10 1 0.79625100 0.79625100 0.21439300 1 H H11 1 0.20374900 0.20374900 0.78560700 1 H H12 1 0.98921600 0.98921600 0.73941500 1 H H13 1 0.01078400 0.01078400 0.26058500 1 H H14 1 0.81176500 0.81176500 0.83696300 1 H H15 1 0.18823500 0.18823500 0.16303700 1 H H16 1 0.53584600 0.91800000 0.61869900 1 H H17 1 0.91800000 0.53584600 0.61869900 1 H H18 1 0.46415400 0.08200000 0.38130100 1 H H19 1 0.08200000 0.46415400 0.38130100 1 O O20 1 0.10229400 0.65186200 0.02870500 1 O O21 1 0.65186200 0.10229400 0.02870500 1 O O22 1 0.89770600 0.34813800 0.97129500 1 O O23 1 0.34813800 0.89770600 0.97129500 1 O O24 1 0.68725100 0.13606800 0.65190800 1 O O25 1 0.13606800 0.68725100 0.65190800 1 O O26 1 0.31274900 0.86393200 0.34809200 1 O O27 1 0.86393200 0.31274900 0.34809200 1 O O28 1 0.57299700 0.57299700 0.78501500 1 O O29 1 0.42700300 0.42700300 0.21498500 1 O O30 1 0.63184900 0.63184900 0.54502300 1 O O31 1 0.36815100 0.36815100 0.45497700 1 " 7118,mp-7118,False,0.0,-1.7707643349999995,2000,"# generated using pymatgen data_Rb4SnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91074200 _cell_length_b 6.91654782 _cell_length_c 10.28380782 _cell_angle_alpha 71.68982643 _cell_angle_beta 79.62315113 _cell_angle_gamma 66.52660876 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4SnO4 _chemical_formula_sum 'Rb8 Sn2 O8' _cell_volume 427.19026304 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.74555900 0.59507500 0.16380700 1 Rb Rb1 1 0.25444100 0.40492500 0.83619300 1 Rb Rb2 1 0.75800500 0.23640400 0.97343800 1 Rb Rb3 1 0.24199500 0.76359600 0.02656200 1 Rb Rb4 1 0.27306500 0.51115600 0.43971800 1 Rb Rb5 1 0.72693500 0.48884400 0.56028200 1 Rb Rb6 1 0.77897300 0.03930100 0.38215900 1 Rb Rb7 1 0.22102700 0.96069900 0.61784100 1 Sn Sn8 1 0.72613500 0.84464900 0.75278300 1 Sn Sn9 1 0.27386500 0.15535100 0.24721700 1 O O10 1 0.87020200 0.84038200 0.90599200 1 O O11 1 0.12979800 0.15961800 0.09400800 1 O O12 1 0.03944100 0.29745100 0.37391500 1 O O13 1 0.96055900 0.70254900 0.62608500 1 O O14 1 0.45696400 0.33604400 0.18950800 1 O O15 1 0.54303600 0.66395600 0.81049200 1 O O16 1 0.45078000 0.85217400 0.35036300 1 O O17 1 0.54922000 0.14782600 0.64963700 1 " 3249,mp-3249,False,0.03711293526315984,-3.7765470357894735,2000,"# generated using pymatgen data_La4Ti3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.36623491 _cell_length_b 9.36623491 _cell_length_c 9.36623510 _cell_angle_alpha 34.80245318 _cell_angle_beta 34.80245318 _cell_angle_gamma 34.80245775 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Ti3O12 _chemical_formula_sum 'La4 Ti3 O12' _cell_volume 238.90888169 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.13425600 0.13425600 0.13425600 1 La La1 1 0.86574400 0.86574400 0.86574400 1 La La2 1 0.28739000 0.28739000 0.28739000 1 La La3 1 0.71261000 0.71261000 0.71261000 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Ti Ti5 1 0.42437700 0.42437700 0.42437700 1 Ti Ti6 1 0.57562300 0.57562300 0.57562300 1 O O7 1 0.69752600 0.55253600 0.11658200 1 O O8 1 0.55253600 0.11658200 0.69752600 1 O O9 1 0.11658200 0.69752600 0.55253600 1 O O10 1 0.30247400 0.44746400 0.88341800 1 O O11 1 0.44746400 0.88341800 0.30247400 1 O O12 1 0.88341800 0.30247400 0.44746400 1 O O13 1 0.85668000 0.72845800 0.29115600 1 O O14 1 0.70884400 0.14332000 0.27154200 1 O O15 1 0.27154200 0.70884400 0.14332000 1 O O16 1 0.14332000 0.27154200 0.70884400 1 O O17 1 0.29115600 0.85668000 0.72845800 1 O O18 1 0.72845800 0.29115600 0.85668000 1 " 5925,mp-5925,False,0.0,-0.2997504929999998,2000,"# generated using pymatgen data_Nd2MgNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50670900 _cell_length_b 7.50670900 _cell_length_c 3.86877000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2MgNi2 _chemical_formula_sum 'Nd4 Mg2 Ni4' _cell_volume 218.00782030 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.32560300 0.82560300 0.50000000 1 Nd Nd1 1 0.82560300 0.67439700 0.50000000 1 Nd Nd2 1 0.17439700 0.32560300 0.50000000 1 Nd Nd3 1 0.67439700 0.17439700 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Ni Ni6 1 0.11927200 0.61927200 0.00000000 1 Ni Ni7 1 0.61927200 0.88072800 0.00000000 1 Ni Ni8 1 0.88072800 0.38072800 0.00000000 1 Ni Ni9 1 0.38072800 0.11927200 0.00000000 1 " 1198662,mp-1198662,False,0.014132603875000704,-0.41423717425000034,2000,"# generated using pymatgen data_PrIn2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.54406665 _cell_length_b 9.54406665 _cell_length_c 22.00893100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 153.21426086 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrIn2Ni _chemical_formula_sum 'Pr10 In20 Ni10' _cell_volume 903.46309954 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.56252800 0.43747200 0.08015100 1 Pr Pr1 1 0.43747200 0.56252800 0.91984900 1 Pr Pr2 1 0.56252800 0.43747200 0.41984900 1 Pr Pr3 1 0.43747200 0.56252800 0.58015100 1 Pr Pr4 1 0.77204500 0.22795500 0.12902600 1 Pr Pr5 1 0.22795500 0.77204500 0.87097400 1 Pr Pr6 1 0.77204500 0.22795500 0.37097400 1 Pr Pr7 1 0.22795500 0.77204500 0.62902600 1 Pr Pr8 1 0.53041900 0.46958100 0.25000000 1 Pr Pr9 1 0.46958100 0.53041900 0.75000000 1 In In10 1 0.27509500 0.72490500 0.25000000 1 In In11 1 0.72490500 0.27509500 0.75000000 1 In In12 1 0.20032900 0.79967100 0.03316300 1 In In13 1 0.79967100 0.20032900 0.96683700 1 In In14 1 0.20032900 0.79967100 0.46683700 1 In In15 1 0.79967100 0.20032900 0.53316300 1 In In16 1 0.40113300 0.59886700 0.14339600 1 In In17 1 0.59886700 0.40113300 0.85660400 1 In In18 1 0.40113300 0.59886700 0.35660400 1 In In19 1 0.59886700 0.40113300 0.64339600 1 In In20 1 0.13654800 0.86345200 0.17524800 1 In In21 1 0.86345200 0.13654800 0.82475200 1 In In22 1 0.13654800 0.86345200 0.32475200 1 In In23 1 0.86345200 0.13654800 0.67524800 1 In In24 1 0.89176800 0.10823200 0.25000000 1 In In25 1 0.10823200 0.89176800 0.75000000 1 In In26 1 0.93265800 0.06734200 0.04322900 1 In In27 1 0.06734200 0.93265800 0.95677100 1 In In28 1 0.93265800 0.06734200 0.45677100 1 In In29 1 0.06734200 0.93265800 0.54322900 1 Ni Ni30 1 0.65539000 0.34461000 0.96779100 1 Ni Ni31 1 0.34461000 0.65539000 0.03220900 1 Ni Ni32 1 0.65539000 0.34461000 0.53220900 1 Ni Ni33 1 0.34461000 0.65539000 0.46779100 1 Ni Ni34 1 0.98524300 0.01475700 0.15775500 1 Ni Ni35 1 0.01475700 0.98524300 0.84224500 1 Ni Ni36 1 0.98524300 0.01475700 0.34224500 1 Ni Ni37 1 0.01475700 0.98524300 0.65775500 1 Ni Ni38 1 0.68255900 0.31744100 0.25000000 1 Ni Ni39 1 0.31744100 0.68255900 0.75000000 1 " 6356,mp-6356,False,0.0,-0.8225898695833331,2000,"# generated using pymatgen data_Cd2GaAgS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70078800 _cell_length_b 7.01090700 _cell_length_c 8.25106000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2GaAgS4 _chemical_formula_sum 'Cd4 Ga2 Ag2 S8' _cell_volume 387.62325965 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.48747500 0.17514000 0.25261300 1 Cd Cd1 1 0.98747500 0.82486000 0.75261300 1 Cd Cd2 1 0.48747500 0.17514000 0.74738700 1 Cd Cd3 1 0.98747500 0.82486000 0.24738700 1 Ga Ga4 1 0.49105000 0.67704000 0.50000000 1 Ga Ga5 1 0.99105000 0.32296000 0.00000000 1 Ag Ag6 1 0.99038700 0.34123300 0.50000000 1 Ag Ag7 1 0.49038700 0.65876700 0.00000000 1 S S8 1 0.10604600 0.63416300 0.00000000 1 S S9 1 0.60604600 0.36583700 0.50000000 1 S S10 1 0.14620000 0.67843900 0.50000000 1 S S11 1 0.64620000 0.32156100 0.00000000 1 S S12 1 0.60356400 0.82464900 0.26665300 1 S S13 1 0.10356400 0.17535100 0.76665300 1 S S14 1 0.10356400 0.17535100 0.23334700 1 S S15 1 0.60356400 0.82464900 0.73334700 1 " 20436,mp-20436,False,0.0,-0.8068752133333325,2000,"# generated using pymatgen data_TaSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76930400 _cell_length_b 6.41660400 _cell_length_c 7.35051500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiRh _chemical_formula_sum 'Ta4 Si4 Rh4' _cell_volume 177.78051962 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.25000000 0.52573000 0.67302900 1 Ta Ta1 1 0.75000000 0.47427000 0.32697100 1 Ta Ta2 1 0.25000000 0.02573000 0.82697100 1 Ta Ta3 1 0.75000000 0.97427000 0.17302900 1 Si Si4 1 0.25000000 0.26708300 0.12463100 1 Si Si5 1 0.75000000 0.73291700 0.87536900 1 Si Si6 1 0.25000000 0.76708300 0.37536900 1 Si Si7 1 0.75000000 0.23291700 0.62463100 1 Rh Rh8 1 0.75000000 0.85500300 0.56371600 1 Rh Rh9 1 0.25000000 0.14499700 0.43628400 1 Rh Rh10 1 0.75000000 0.35500300 0.93628400 1 Rh Rh11 1 0.25000000 0.64499700 0.06371600 1 " 17743,mp-17743,False,0.0028713535416660108,-2.7215055125,2000,"# generated using pymatgen data_Sr3Sn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.76449157 _cell_length_b 10.76449157 _cell_length_c 5.80140300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.25739542 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Sn2O7 _chemical_formula_sum 'Sr6 Sn4 O14' _cell_volume 353.66478243 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.24294100 0.24294100 0.25000000 1 Sr Sr1 1 0.75705900 0.75705900 0.75000000 1 Sr Sr2 1 0.05017900 0.42466400 0.25000000 1 Sr Sr3 1 0.94982100 0.57533600 0.75000000 1 Sr Sr4 1 0.57533600 0.94982100 0.75000000 1 Sr Sr5 1 0.42466400 0.05017900 0.25000000 1 Sn Sn6 1 0.64949000 0.84705300 0.25000000 1 Sn Sn7 1 0.35051000 0.15294700 0.75000000 1 Sn Sn8 1 0.84705300 0.64949000 0.25000000 1 Sn Sn9 1 0.15294700 0.35051000 0.75000000 1 O O10 1 0.91753800 0.08246200 0.00000000 1 O O11 1 0.08246200 0.91753800 0.50000000 1 O O12 1 0.08246200 0.91753800 0.00000000 1 O O13 1 0.91753800 0.08246200 0.50000000 1 O O14 1 0.61339000 0.38661000 0.50000000 1 O O15 1 0.38661000 0.61339000 0.00000000 1 O O16 1 0.38661000 0.61339000 0.50000000 1 O O17 1 0.61339000 0.38661000 0.00000000 1 O O18 1 0.99188000 0.38638900 0.75000000 1 O O19 1 0.00812000 0.61361100 0.25000000 1 O O20 1 0.67361100 0.67361100 0.25000000 1 O O21 1 0.32638900 0.32638900 0.75000000 1 O O22 1 0.61361100 0.00812000 0.25000000 1 O O23 1 0.38638900 0.99188000 0.75000000 1 " 6362,mp-6362,False,0.0,-2.7736341768333332,2000,"# generated using pymatgen data_Sr2TbIrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89088600 _cell_length_b 5.83309600 _cell_length_c 10.09276804 _cell_angle_alpha 55.13195572 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TbIrO6 _chemical_formula_sum 'Sr4 Tb2 Ir2 O12' _cell_volume 284.54646315 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.46355900 0.75941900 0.24916300 1 Sr Sr1 1 0.96355900 0.24058100 0.25083700 1 Sr Sr2 1 0.03644100 0.75941900 0.74916300 1 Sr Sr3 1 0.53644100 0.24058100 0.75083700 1 Tb Tb4 1 0.50000000 0.50000000 0.00000000 1 Tb Tb5 1 0.00000000 0.50000000 0.50000000 1 Ir Ir6 1 0.00000000 0.00000000 0.00000000 1 Ir Ir7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.19972700 0.23224200 0.03823200 1 O O9 1 0.69972700 0.76775800 0.46176800 1 O O10 1 0.80027300 0.76775800 0.96176800 1 O O11 1 0.30027300 0.23224200 0.53823200 1 O O12 1 0.72855400 0.15615700 0.04027400 1 O O13 1 0.22855400 0.84384300 0.45972600 1 O O14 1 0.27144600 0.84384300 0.95972600 1 O O15 1 0.77144600 0.15615700 0.54027400 1 O O16 1 0.51854600 0.30790800 0.26579400 1 O O17 1 0.01854600 0.69209200 0.23420600 1 O O18 1 0.48145400 0.69209200 0.73420600 1 O O19 1 0.98145400 0.30790800 0.76579400 1 " 1101056,mp-1101056,False,0.0,-0.3985374933333337,2000,"# generated using pymatgen data_GdMgIn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62467367 _cell_length_b 7.62467367 _cell_length_c 4.74296000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999715 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMgIn _chemical_formula_sum 'Gd3 Mg3 In3' _cell_volume 238.79356995 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.43484400 0.00000000 1 Gd Gd1 1 0.56515600 0.56515600 0.00000000 1 Gd Gd2 1 0.43484400 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.75936400 0.50000000 1 Mg Mg4 1 0.24063600 0.24063600 0.50000000 1 Mg Mg5 1 0.75936400 0.00000000 0.50000000 1 In In6 1 0.33333300 0.66666700 0.50000000 1 In In7 1 0.66666700 0.33333300 0.50000000 1 In In8 1 0.00000000 0.00000000 0.00000000 1 " 1203715,mp-1203715,False,0.0,-2.826346150876437,2000,"# generated using pymatgen data_Cs2TiP4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.21970800 _cell_length_b 8.12170266 _cell_length_c 16.05204594 _cell_angle_alpha 84.22910934 _cell_angle_beta 83.93935157 _cell_angle_gamma 80.49840192 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2TiP4O13 _chemical_formula_sum 'Cs4 Ti2 P8 O26' _cell_volume 665.00477876 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.67564900 0.74330500 0.98859700 1 Cs Cs1 1 0.32435100 0.25669500 0.01140300 1 Cs Cs2 1 0.26673100 0.29878800 0.52978700 1 Cs Cs3 1 0.73326900 0.70121200 0.47021300 1 Ti Ti4 1 0.44529400 0.05763600 0.26031600 1 Ti Ti5 1 0.55470600 0.94236400 0.73968400 1 P P6 1 0.87502700 0.21982300 0.35125300 1 P P7 1 0.12497300 0.78017700 0.64874700 1 P P8 1 0.66609700 0.40604300 0.19605000 1 P P9 1 0.33390300 0.59395700 0.80395000 1 P P10 1 0.31482700 0.67360700 0.28699900 1 P P11 1 0.68517300 0.32639300 0.71300100 1 P P12 1 0.02186900 0.90117800 0.16369900 1 P P13 1 0.97813100 0.09882200 0.83630100 1 O O14 1 0.70763300 0.08710200 0.33330300 1 O O15 1 0.29236700 0.91289800 0.66669700 1 O O16 1 0.78921600 0.29992200 0.43135300 1 O O17 1 0.21078400 0.70007800 0.56864700 1 O O18 1 0.84951800 0.36266700 0.27133900 1 O O19 1 0.15048200 0.63733300 0.72866100 1 O O20 1 0.16690700 0.14236600 0.34480300 1 O O21 1 0.83309300 0.85763400 0.65519700 1 O O22 1 0.51338100 0.59135300 0.21237600 1 O O23 1 0.48661900 0.40864700 0.78762400 1 O O24 1 0.81243500 0.41889000 0.11184200 1 O O25 1 0.18756500 0.58111000 0.88815800 1 O O26 1 0.46487800 0.28505800 0.20828900 1 O O27 1 0.53512200 0.71494200 0.79171100 1 O O28 1 0.43313400 0.82486200 0.30783100 1 O O29 1 0.56686600 0.17513800 0.69216900 1 O O30 1 0.06031100 0.74784500 0.23950600 1 O O31 1 0.93968900 0.25215500 0.76049400 1 O O32 1 0.25713900 0.55228800 0.35868800 1 O O33 1 0.74286100 0.44771200 0.64131200 1 O O34 1 0.11737900 0.83682200 0.08035000 1 O O35 1 0.88262100 0.16317800 0.91965000 1 O O36 1 0.72748100 0.96765700 0.17450300 1 O O37 1 0.27251900 0.03234300 0.82549700 1 O O38 1 0.18162800 0.03307500 0.18798100 1 O O39 1 0.81837200 0.96692500 0.81201900 1 " 18783,mp-18783,False,0.003955292999999749,-2.548064916999999,2000,"# generated using pymatgen data_Ca2FeMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59719200 _cell_length_b 5.45761100 _cell_length_c 9.50223220 _cell_angle_alpha 55.48112557 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeMoO6 _chemical_formula_sum 'Ca4 Fe2 Mo2 O12' _cell_volume 239.16288034 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.94774500 0.26594700 0.24578800 1 Ca Ca1 1 0.44774500 0.73405300 0.25421200 1 Ca Ca2 1 0.05225500 0.73405300 0.75421200 1 Ca Ca3 1 0.55225500 0.26594700 0.74578800 1 Fe Fe4 1 0.00000000 0.50000000 0.50000000 1 Fe Fe5 1 0.50000000 0.50000000 0.00000000 1 Mo Mo6 1 0.00000000 0.00000000 0.00000000 1 Mo Mo7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.70550000 0.34903300 0.45131800 1 O O9 1 0.20550000 0.65096700 0.04868200 1 O O10 1 0.29450000 0.65096700 0.54868200 1 O O11 1 0.79450000 0.34903300 0.95131800 1 O O12 1 0.78534600 0.75950800 0.54818200 1 O O13 1 0.28534600 0.24049200 0.95181800 1 O O14 1 0.21465400 0.24049200 0.45181800 1 O O15 1 0.71465400 0.75950800 0.04818200 1 O O16 1 0.52934000 0.15990900 0.24810600 1 O O17 1 0.02934000 0.84009100 0.25189400 1 O O18 1 0.97066000 0.15990900 0.74810600 1 O O19 1 0.47066000 0.84009100 0.75189400 1 " 18677,mp-18677,False,0.0,-3.4539054845833332,2000,"# generated using pymatgen data_PrSc3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30886933 _cell_length_b 6.30886933 _cell_length_c 12.15966678 _cell_angle_alpha 80.55853292 _cell_angle_beta 80.55853292 _cell_angle_gamma 103.62072538 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrSc3(BO3)4 _chemical_formula_sum 'Pr2 Sc6 B8 O24' _cell_volume 453.50755814 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.03214000 0.96786000 0.75000000 1 Pr Pr1 1 0.96786000 0.03214000 0.25000000 1 Sc Sc2 1 0.29696900 0.79764900 0.47552400 1 Sc Sc3 1 0.20235100 0.70303100 0.02447600 1 Sc Sc4 1 0.70303100 0.20235100 0.52447600 1 Sc Sc5 1 0.79764900 0.29696900 0.97552400 1 Sc Sc6 1 0.57419800 0.42580200 0.75000000 1 Sc Sc7 1 0.42580200 0.57419800 0.25000000 1 B B8 1 0.27032400 0.22166100 0.99958700 1 B B9 1 0.77833900 0.72967600 0.50041300 1 B B10 1 0.72967600 0.77833900 0.00041300 1 B B11 1 0.22166100 0.27032400 0.49958700 1 B B12 1 0.50498700 0.89895100 0.77375900 1 B B13 1 0.10104900 0.49501300 0.72624100 1 B B14 1 0.49501300 0.10104900 0.22624100 1 B B15 1 0.89895100 0.50498700 0.27375900 1 O O16 1 0.11101700 0.56869300 0.20473700 1 O O17 1 0.43130700 0.88898300 0.29526300 1 O O18 1 0.88898300 0.43130700 0.79526300 1 O O19 1 0.56869300 0.11101700 0.70473700 1 O O20 1 0.99105300 0.81311600 0.43226800 1 O O21 1 0.18688400 0.00894700 0.06773200 1 O O22 1 0.00894700 0.18688400 0.56773200 1 O O23 1 0.81311600 0.99105300 0.93226800 1 O O24 1 0.64340600 0.76038800 0.76091600 1 O O25 1 0.23961200 0.35659400 0.73908400 1 O O26 1 0.35659400 0.23961200 0.23908400 1 O O27 1 0.76038800 0.64340600 0.26091600 1 O O28 1 0.13287200 0.36398600 0.00362600 1 O O29 1 0.63601400 0.86712800 0.49637400 1 O O30 1 0.86712800 0.63601400 0.99637400 1 O O31 1 0.36398600 0.13287200 0.50362600 1 O O32 1 0.83675700 0.30346300 0.35089400 1 O O33 1 0.69653700 0.16324300 0.14910600 1 O O34 1 0.16324300 0.69653700 0.64910600 1 O O35 1 0.30346300 0.83675700 0.85089400 1 O O36 1 0.29228400 0.48366800 0.43184700 1 O O37 1 0.51633200 0.70771600 0.06815300 1 O O38 1 0.70771600 0.51633200 0.56815300 1 O O39 1 0.48366800 0.29228400 0.93184700 1 " 17769,mp-17769,False,0.006939663571424504,-2.983033014613095,2000,"# generated using pymatgen data_YSO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45182900 _cell_length_b 7.00275600 _cell_length_c 8.41211000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YSO4F _chemical_formula_sum 'Y4 S4 O16 F4' _cell_volume 380.06404450 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.65207900 0.75000000 0.44567600 1 Y Y1 1 0.15207900 0.25000000 0.05432400 1 Y Y2 1 0.34792100 0.25000000 0.55432400 1 Y Y3 1 0.84792100 0.75000000 0.94567600 1 S S4 1 0.18584800 0.75000000 0.59268700 1 S S5 1 0.68584800 0.25000000 0.90731300 1 S S6 1 0.81415200 0.25000000 0.40731300 1 S S7 1 0.31415200 0.75000000 0.09268700 1 O O8 1 0.01235600 0.75000000 0.48023300 1 O O9 1 0.51235600 0.25000000 0.01976700 1 O O10 1 0.98764400 0.25000000 0.51976700 1 O O11 1 0.48764400 0.75000000 0.98023300 1 O O12 1 0.38208400 0.75000000 0.25838400 1 O O13 1 0.88208400 0.25000000 0.24161600 1 O O14 1 0.61791600 0.25000000 0.74161600 1 O O15 1 0.11791600 0.75000000 0.75838400 1 O O16 1 0.32631600 0.91806000 0.56126100 1 O O17 1 0.82631600 0.08194000 0.93873900 1 O O18 1 0.67368400 0.41806000 0.43873900 1 O O19 1 0.17368400 0.58194000 0.06126100 1 O O20 1 0.82631600 0.41806000 0.93873900 1 O O21 1 0.32631600 0.58194000 0.56126100 1 O O22 1 0.17368400 0.91806000 0.06126100 1 O O23 1 0.67368400 0.08194000 0.43873900 1 F F24 1 0.70166500 0.75000000 0.70559400 1 F F25 1 0.20166500 0.25000000 0.79440600 1 F F26 1 0.29833500 0.25000000 0.29440600 1 F F27 1 0.79833500 0.75000000 0.20559400 1 " 17786,mp-17786,False,0.0,-1.7951518453571436,2000,"# generated using pymatgen data_Ba(SmTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56134300 _cell_length_b 13.93043300 _cell_length_c 16.55769100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(SmTe2)2 _chemical_formula_sum 'Ba4 Sm8 Te16' _cell_volume 1052.10024205 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.26042400 0.83179100 1 Ba Ba1 1 0.25000000 0.73957600 0.16820900 1 Ba Ba2 1 0.75000000 0.76042400 0.66820900 1 Ba Ba3 1 0.25000000 0.23957600 0.33179100 1 Sm Sm4 1 0.25000000 0.08039700 0.59699900 1 Sm Sm5 1 0.75000000 0.91960300 0.40300100 1 Sm Sm6 1 0.25000000 0.58039700 0.90300100 1 Sm Sm7 1 0.75000000 0.41960300 0.09699900 1 Sm Sm8 1 0.75000000 0.93735600 0.89110600 1 Sm Sm9 1 0.25000000 0.06264400 0.10889400 1 Sm Sm10 1 0.75000000 0.43735600 0.60889400 1 Sm Sm11 1 0.25000000 0.56264400 0.39110600 1 Te Te12 1 0.25000000 0.47386900 0.21635200 1 Te Te13 1 0.75000000 0.52613100 0.78364800 1 Te Te14 1 0.25000000 0.97386900 0.28364800 1 Te Te15 1 0.75000000 0.02613100 0.71635200 1 Te Te16 1 0.25000000 0.36985500 0.97110900 1 Te Te17 1 0.75000000 0.63014500 0.02889100 1 Te Te18 1 0.25000000 0.86985500 0.52889100 1 Te Te19 1 0.75000000 0.13014500 0.47110900 1 Te Te20 1 0.25000000 0.29421800 0.66664200 1 Te Te21 1 0.75000000 0.70578200 0.33335800 1 Te Te22 1 0.25000000 0.79421800 0.83335800 1 Te Te23 1 0.75000000 0.20578200 0.16664200 1 Te Te24 1 0.75000000 0.41042900 0.42166400 1 Te Te25 1 0.25000000 0.58957100 0.57833600 1 Te Te26 1 0.75000000 0.91042900 0.07833600 1 Te Te27 1 0.25000000 0.08957100 0.92166400 1 " 17570,mp-17570,False,0.016201441081101997,-2.324070585405406,2000,"# generated using pymatgen data_Cr4Cu3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31007100 _cell_length_b 7.94996200 _cell_length_c 9.44986192 _cell_angle_alpha 107.04186960 _cell_angle_beta 107.37912743 _cell_angle_gamma 100.21710680 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4Cu3(PO4)6 _chemical_formula_sum 'Cr4 Cu3 P6 O24' _cell_volume 413.91279071 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.62069100 0.54269000 0.89159200 1 Cr Cr1 1 0.04750300 0.71061800 0.52169100 1 Cr Cr2 1 0.37930900 0.45731000 0.10840800 1 Cr Cr3 1 0.95249700 0.28938200 0.47830900 1 Cu Cu4 1 0.29541100 0.82390500 0.31019100 1 Cu Cu5 1 0.70458900 0.17609500 0.68980900 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.77677700 0.85394300 0.23777400 1 P P8 1 0.22322300 0.14605700 0.76222600 1 P P9 1 0.60175700 0.76412000 0.63230100 1 P P10 1 0.39824300 0.23588000 0.36769900 1 P P11 1 0.09753800 0.60586200 0.83740300 1 P P12 1 0.90246200 0.39413800 0.16259700 1 O O13 1 0.79525600 0.05531500 0.30118900 1 O O14 1 0.20474400 0.94468500 0.69881100 1 O O15 1 0.77748200 0.79604200 0.06501900 1 O O16 1 0.22251800 0.20395800 0.93498100 1 O O17 1 0.63876000 0.25926300 0.49725400 1 O O18 1 0.36124000 0.74073700 0.50274600 1 O O19 1 0.00815400 0.18645900 0.65402700 1 O O20 1 0.99184600 0.81354100 0.34597300 1 O O21 1 0.88586800 0.47855900 0.84319700 1 O O22 1 0.11413200 0.52144100 0.15680300 1 O O23 1 0.87238700 0.19278600 0.08144300 1 O O24 1 0.12761300 0.80721400 0.91855700 1 O O25 1 0.92139100 0.44656900 0.34107700 1 O O26 1 0.28723200 0.03226900 0.24559500 1 O O27 1 0.71276800 0.96773100 0.75440500 1 O O28 1 0.31701000 0.55073500 0.92285600 1 O O29 1 0.68299000 0.44926500 0.07714400 1 O O30 1 0.25192600 0.29427300 0.46457400 1 O O31 1 0.07860900 0.55343100 0.65892300 1 O O32 1 0.44223700 0.35505800 0.27340900 1 O O33 1 0.55776300 0.64494200 0.72659100 1 O O34 1 0.45190200 0.26110800 0.75946600 1 O O35 1 0.54809800 0.73889200 0.24053400 1 O O36 1 0.74807400 0.70572700 0.53542600 1 " 18639,mp-18639,False,0.009666814772710808,-3.6642864079545445,2000,"# generated using pymatgen data_La2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87726800 _cell_length_b 6.95480156 _cell_length_c 12.64244183 _cell_angle_alpha 83.97707973 _cell_angle_beta 88.89607250 _cell_angle_gamma 88.52785056 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Si2O7 _chemical_formula_sum 'La8 Si8 O28' _cell_volume 601.06854836 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.92368900 0.16665500 0.84566900 1 La La1 1 0.07631100 0.83334500 0.15433100 1 La La2 1 0.32367200 0.76046600 0.86376100 1 La La3 1 0.67632800 0.23953400 0.13623900 1 La La4 1 0.62866200 0.62872800 0.36172100 1 La La5 1 0.37133800 0.37127200 0.63827900 1 La La6 1 0.75658400 0.80376300 0.64211600 1 La La7 1 0.24341600 0.19623700 0.35788400 1 Si Si8 1 0.22524400 0.89262400 0.60904200 1 Si Si9 1 0.77475600 0.10737600 0.39095800 1 Si Si10 1 0.83985100 0.31148300 0.58933600 1 Si Si11 1 0.16014900 0.68851700 0.41066400 1 Si Si12 1 0.83761900 0.68449900 0.90801600 1 Si Si13 1 0.16238100 0.31550100 0.09198400 1 Si Si14 1 0.57436900 0.72078400 0.10236400 1 Si Si15 1 0.42563100 0.27921600 0.89763600 1 O O16 1 0.07173800 0.91099000 0.70865100 1 O O17 1 0.92826200 0.08901000 0.29134900 1 O O18 1 0.40306600 0.74868800 0.65465200 1 O O19 1 0.59693400 0.25131200 0.34534800 1 O O20 1 0.69483700 0.90764800 0.45260300 1 O O21 1 0.30516300 0.09235200 0.54739700 1 O O22 1 0.09318600 0.78242300 0.52316500 1 O O23 1 0.90681400 0.21757700 0.47683500 1 O O24 1 0.69627100 0.50126300 0.55471100 1 O O25 1 0.30372900 0.49873700 0.44528900 1 O O26 1 0.70385600 0.15762600 0.66355500 1 O O27 1 0.29614400 0.84237400 0.33644500 1 O O28 1 0.97337000 0.63635300 0.34466700 1 O O29 1 0.02663000 0.36364700 0.65533300 1 O O30 1 0.00395100 0.82696300 0.94807900 1 O O31 1 0.99604900 0.17303700 0.05192100 1 O O32 1 0.37678400 0.81335700 0.04761100 1 O O33 1 0.62321600 0.18664300 0.95238900 1 O O34 1 0.46842900 0.45741400 0.80574200 1 O O35 1 0.53157100 0.54258600 0.19425800 1 O O36 1 0.29098000 0.12686800 0.84268800 1 O O37 1 0.70902000 0.87313200 0.15731200 1 O O38 1 0.30113600 0.39641900 0.98737600 1 O O39 1 0.69886400 0.60358100 0.01262400 1 O O40 1 0.06122500 0.49240800 0.14706200 1 O O41 1 0.93877500 0.50759200 0.85293800 1 O O42 1 0.30916200 0.17653800 0.17128200 1 O O43 1 0.69083800 0.82346200 0.82871800 1 " 1204958,mp-1204958,False,0.11107642159090769,-0.12790941848746099,2000,"# generated using pymatgen data_CsMnN9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78462900 _cell_length_b 6.52570900 _cell_length_c 16.11571991 _cell_angle_alpha 70.76937439 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMnN9 _chemical_formula_sum 'Cs4 Mn4 N36' _cell_volume 773.00007729 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.60366900 0.06683100 0.14705700 1 Cs Cs1 1 0.89633100 0.06683100 0.64705700 1 Cs Cs2 1 0.39633100 0.93316900 0.85294300 1 Cs Cs3 1 0.10366900 0.93316900 0.35294300 1 Mn Mn4 1 0.06229600 0.43990400 0.10920400 1 Mn Mn5 1 0.43770400 0.43990400 0.60920400 1 Mn Mn6 1 0.93770400 0.56009600 0.89079600 1 Mn Mn7 1 0.56229600 0.56009600 0.39079600 1 N N8 1 0.82202500 0.50567900 0.02240200 1 N N9 1 0.67797500 0.50567900 0.52240200 1 N N10 1 0.17797500 0.49432100 0.97759800 1 N N11 1 0.32202500 0.49432100 0.47759800 1 N N12 1 0.70600000 0.61474600 0.03457100 1 N N13 1 0.79400000 0.61474600 0.53457100 1 N N14 1 0.29400000 0.38525400 0.96542900 1 N N15 1 0.20600000 0.38525400 0.46542900 1 N N16 1 0.59289100 0.71968100 0.04685700 1 N N17 1 0.90710900 0.71968100 0.54685700 1 N N18 1 0.40710900 0.28031900 0.95314300 1 N N19 1 0.09289100 0.28031900 0.45314300 1 N N20 1 0.89158200 0.38013600 0.22808100 1 N N21 1 0.60841800 0.38013600 0.72808100 1 N N22 1 0.10841800 0.61986400 0.77191900 1 N N23 1 0.39158200 0.61986400 0.27191900 1 N N24 1 0.84407500 0.49769400 0.26597300 1 N N25 1 0.65592500 0.49769400 0.76597300 1 N N26 1 0.15592500 0.50230600 0.73402700 1 N N27 1 0.34407500 0.50230600 0.23402700 1 N N28 1 0.79583300 0.61454400 0.30410200 1 N N29 1 0.70416700 0.61454400 0.80410200 1 N N30 1 0.20416700 0.38545600 0.69589800 1 N N31 1 0.29583300 0.38545600 0.19589800 1 N N32 1 0.05744200 0.08960600 0.13748600 1 N N33 1 0.44255800 0.08960600 0.63748600 1 N N34 1 0.94255800 0.91039400 0.86251400 1 N N35 1 0.55744200 0.91039400 0.36251400 1 N N36 1 0.06726500 0.93730900 0.11300100 1 N N37 1 0.43273500 0.93730900 0.61300100 1 N N38 1 0.93273500 0.06269100 0.88699900 1 N N39 1 0.56726500 0.06269100 0.38699900 1 N N40 1 0.07681900 0.78472300 0.08942700 1 N N41 1 0.42318100 0.78472300 0.58942700 1 N N42 1 0.92318100 0.21527700 0.91057300 1 N N43 1 0.57681900 0.21527700 0.41057300 1 " 18686,mp-18686,False,0.004256583333335229,-0.587363719999999,2000,"# generated using pymatgen data_ZrCr5P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65400300 _cell_length_b 6.88822700 _cell_length_c 9.35477804 _cell_angle_alpha 79.78412096 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCr5P3 _chemical_formula_sum 'Zr2 Cr10 P6' _cell_volume 231.72323719 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75000000 0.80847800 0.77911100 1 Zr Zr1 1 0.25000000 0.19152200 0.22088900 1 Cr Cr2 1 0.75000000 0.31421900 0.72346600 1 Cr Cr3 1 0.25000000 0.45879200 0.92478200 1 Cr Cr4 1 0.25000000 0.08506400 0.91573800 1 Cr Cr5 1 0.75000000 0.91493600 0.08426200 1 Cr Cr6 1 0.25000000 0.37286900 0.49084000 1 Cr Cr7 1 0.75000000 0.62713100 0.50916000 1 Cr Cr8 1 0.75000000 0.13488100 0.49367900 1 Cr Cr9 1 0.25000000 0.86511900 0.50632100 1 Cr Cr10 1 0.75000000 0.54120800 0.07521800 1 Cr Cr11 1 0.25000000 0.68578100 0.27653400 1 P P12 1 0.75000000 0.90835900 0.33179000 1 P P13 1 0.25000000 0.09164100 0.66821000 1 P P14 1 0.75000000 0.43733700 0.32449400 1 P P15 1 0.25000000 0.56266300 0.67550600 1 P P16 1 0.75000000 0.24668600 0.98717200 1 P P17 1 0.25000000 0.75331400 0.01282800 1 " 1198515,mp-1198515,False,0.0,-1.8720396149122804,2000,"# generated using pymatgen data_Sr2Sn(HO)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13662341 _cell_length_b 6.19042031 _cell_length_c 11.30040500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.75634727 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Sn(HO)8 _chemical_formula_sum 'Sr4 Sn2 H16 O16' _cell_volume 392.90843730 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.72638800 0.39005500 0.87034600 1 Sr Sr1 1 0.27361200 0.10994500 0.37034600 1 Sr Sr2 1 0.27361200 0.60994500 0.12965400 1 Sr Sr3 1 0.72638800 0.89005500 0.62965400 1 Sn Sn4 1 0.00000000 0.50000000 0.50000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.14105700 0.72620400 0.69693600 1 H H7 1 0.85894300 0.77379600 0.19693600 1 H H8 1 0.85894300 0.27379600 0.30306400 1 H H9 1 0.14105700 0.22620400 0.80306400 1 H H10 1 0.24547000 0.32778300 0.62097300 1 H H11 1 0.75453000 0.17221700 0.12097300 1 H H12 1 0.75453000 0.67221700 0.37902700 1 H H13 1 0.24547000 0.82778300 0.87902700 1 H H14 1 0.58468300 0.31385100 0.58446500 1 H H15 1 0.41531700 0.18614900 0.08446500 1 H H16 1 0.41531700 0.68614900 0.41553500 1 H H17 1 0.58468300 0.81385100 0.91553500 1 H H18 1 0.36704900 0.55334300 0.76191700 1 H H19 1 0.63295100 0.94665700 0.26191700 1 H H20 1 0.63295100 0.44665700 0.23808300 1 H H21 1 0.36704900 0.05334300 0.73808300 1 O O22 1 0.97941500 0.62414300 0.67115800 1 O O23 1 0.02058500 0.87585700 0.17115800 1 O O24 1 0.02058500 0.37585700 0.32884200 1 O O25 1 0.97941500 0.12414300 0.82884200 1 O O26 1 0.11999500 0.24588400 0.55969100 1 O O27 1 0.88000500 0.25411600 0.05969100 1 O O28 1 0.88000500 0.75411600 0.44030900 1 O O29 1 0.11999500 0.74588400 0.94030900 1 O O30 1 0.65049100 0.24947900 0.52168000 1 O O31 1 0.34950900 0.25052100 0.02168000 1 O O32 1 0.34950900 0.75052100 0.47832000 1 O O33 1 0.65049100 0.74947900 0.97832000 1 O O34 1 0.45565000 0.47170800 0.72441800 1 O O35 1 0.54435000 0.02829200 0.22441800 1 O O36 1 0.54435000 0.52829200 0.27558200 1 O O37 1 0.45565000 0.97170800 0.77558200 1 " 18794,mp-18794,False,0.018380775249999814,-3.436049351626437,2000,"# generated using pymatgen data_Sm2TiMnO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78272000 _cell_length_b 5.46903800 _cell_length_c 9.58039464 _cell_angle_alpha 55.48547261 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2TiMnO6 _chemical_formula_sum 'Sm4 Ti2 Mn2 O12' _cell_volume 249.65744317 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.93520600 0.72982100 0.25207200 1 Sm Sm1 1 0.43520600 0.27017900 0.24792800 1 Sm Sm2 1 0.06479400 0.27017900 0.74792800 1 Sm Sm3 1 0.56479400 0.72982100 0.75207200 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 Ti Ti5 1 0.50000000 0.00000000 0.00000000 1 Mn Mn6 1 0.50000000 0.50000000 0.50000000 1 Mn Mn7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.54360000 0.87573000 0.23738700 1 O O9 1 0.04360000 0.12427000 0.26261300 1 O O10 1 0.45640000 0.12427000 0.76261300 1 O O11 1 0.95640000 0.87573000 0.73738700 1 O O12 1 0.81583400 0.65317800 0.55405500 1 O O13 1 0.31583400 0.34682200 0.94594500 1 O O14 1 0.18416600 0.34682200 0.44594500 1 O O15 1 0.68416600 0.65317800 0.05405500 1 O O16 1 0.21085500 0.75616700 0.06321600 1 O O17 1 0.71085500 0.24383300 0.43678400 1 O O18 1 0.78914500 0.24383300 0.93678400 1 O O19 1 0.28914500 0.75616700 0.56321600 1 " 6457,mp-6457,False,0.00807561475000007,-3.686141236333333,2000,"# generated using pymatgen data_La2MgTiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65929000 _cell_length_b 5.58452000 _cell_length_c 9.68659196 _cell_angle_alpha 54.88911319 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgTiO6 _chemical_formula_sum 'La4 Mg2 Ti2 O12' _cell_volume 250.43416825 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.46068400 0.25775300 0.25066000 1 La La1 1 0.96068400 0.74224700 0.24934000 1 La La2 1 0.53931600 0.74224700 0.74934000 1 La La3 1 0.03931600 0.25775300 0.75066000 1 Mg Mg4 1 0.50000000 0.00000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.50000000 1 Ti Ti6 1 0.00000000 0.50000000 0.00000000 1 Ti Ti7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.52247200 0.82601100 0.25744200 1 O O9 1 0.02247200 0.17398900 0.24255800 1 O O10 1 0.47752800 0.17398900 0.74255800 1 O O11 1 0.97752800 0.82601100 0.75744200 1 O O12 1 0.28261400 0.34290600 0.95425000 1 O O13 1 0.78261400 0.65709400 0.54575000 1 O O14 1 0.71738600 0.65709400 0.04575000 1 O O15 1 0.21738600 0.34290600 0.45425000 1 O O16 1 0.20336700 0.73812300 0.04310500 1 O O17 1 0.70336700 0.26187700 0.45689500 1 O O18 1 0.79663300 0.26187700 0.95689500 1 O O19 1 0.29663300 0.73812300 0.54310500 1 " 1198052,mp-1198052,False,0.2362117008631026,-2.034414505357143,2000,"# generated using pymatgen data_AlP2H2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39973840 _cell_length_b 8.77119142 _cell_length_c 9.27227366 _cell_angle_alpha 64.45431757 _cell_angle_beta 69.27365833 _cell_angle_gamma 67.85023841 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlP2H2O9 _chemical_formula_sum 'Al3 P6 H6 O27' _cell_volume 489.55180222 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.79272100 0.78532200 0.56214000 1 Al Al2 1 0.20728000 0.21467800 0.43786000 1 P P3 1 0.92600500 0.37834400 0.72541100 1 P P4 1 0.07399500 0.62165600 0.27458900 1 P P5 1 0.91883400 0.15225900 0.27769200 1 P P6 1 0.08116600 0.84774100 0.72230800 1 P P7 1 0.43504600 0.05289000 0.72489200 1 P P8 1 0.56495400 0.94711000 0.27510800 1 H H9 1 0.15673000 0.50626600 0.66718700 1 H H10 1 0.84327000 0.49373400 0.33281300 1 H H11 1 0.62500300 0.34310700 0.29887400 1 H H12 1 0.37499700 0.65689300 0.70112600 1 H H13 1 0.64748800 0.06089700 0.83909600 1 H H14 1 0.35251200 0.93910300 0.16090400 1 O O15 1 0.11529300 0.40202600 0.74893500 1 O O16 1 0.88470700 0.59797400 0.25106500 1 O O17 1 0.98085900 0.31702500 0.57811900 1 O O18 1 0.01914100 0.68297500 0.42188100 1 O O19 1 0.76231000 0.55309900 0.69653000 1 O O20 1 0.23769000 0.44690100 0.30347000 1 O O21 1 0.86309500 0.23176500 0.88040900 1 O O22 1 0.13690500 0.76823500 0.11959100 1 O O23 1 0.04956900 0.08574500 0.13522400 1 O O24 1 0.95043100 0.91425500 0.86477600 1 O O25 1 0.03226800 0.23334600 0.32190400 1 O O26 1 0.96773200 0.76665400 0.67809600 1 O O27 1 0.73410300 0.30625300 0.21296800 1 O O28 1 0.26589700 0.69374700 0.78703200 1 O O29 1 0.83843200 0.00749200 0.42415900 1 O O30 1 0.16156800 0.99250800 0.57584100 1 O O31 1 0.57123900 0.87650000 0.70618000 1 O O32 1 0.42876100 0.12350000 0.29382000 1 O O33 1 0.38405400 0.18597800 0.56013800 1 O O34 1 0.61594600 0.81402200 0.43986200 1 O O35 1 0.55722700 0.14003100 0.76445400 1 O O36 1 0.44277300 0.85996900 0.23554600 1 O O37 1 0.25335300 0.02210600 0.86422000 1 O O38 1 0.74664700 0.97789400 0.13578000 1 O O39 1 0.50000000 0.50000000 0.50000000 1 O O40 1 0.61600000 0.67129400 0.02095500 1 O O41 1 0.38400000 0.32870600 0.97904500 1 " 3222,mp-3222,False,0.0,-3.154187251818181,2000,"# generated using pymatgen data_La3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74626937 _cell_length_b 6.74626937 _cell_length_c 7.70202200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.19002817 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3RuO7 _chemical_formula_sum 'La6 Ru2 O14' _cell_volume 324.57363193 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.46754700 0.90899000 0.75000000 1 La La1 1 0.53245300 0.09101000 0.25000000 1 La La2 1 0.90899000 0.46754700 0.75000000 1 La La3 1 0.09101000 0.53245300 0.25000000 1 La La4 1 0.00000000 0.00000000 0.50000000 1 La La5 1 0.00000000 0.00000000 0.00000000 1 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.57937400 0.57937400 0.75000000 1 O O9 1 0.42062600 0.42062600 0.25000000 1 O O10 1 0.83957900 0.10062400 0.75000000 1 O O11 1 0.16042100 0.89937600 0.25000000 1 O O12 1 0.10062400 0.83957900 0.75000000 1 O O13 1 0.89937600 0.16042100 0.25000000 1 O O14 1 0.44108200 0.19214700 0.96020500 1 O O15 1 0.55891800 0.80785300 0.46020500 1 O O16 1 0.19214700 0.44108200 0.96020500 1 O O17 1 0.80785300 0.55891800 0.46020500 1 O O18 1 0.44108200 0.19214700 0.53979500 1 O O19 1 0.55891800 0.80785300 0.03979500 1 O O20 1 0.80785300 0.55891800 0.03979500 1 O O21 1 0.19214700 0.44108200 0.53979500 1 " 7661,mp-7661,False,0.0,-2.477310257962963,2000,"# generated using pymatgen data_Li2RhF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71973400 _cell_length_b 4.71973400 _cell_length_c 9.24283500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2RhF6 _chemical_formula_sum 'Li4 Rh2 F12' _cell_volume 205.89236679 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.66580900 1 Li Li1 1 0.50000000 0.50000000 0.16580900 1 Li Li2 1 0.00000000 0.00000000 0.33419100 1 Li Li3 1 0.50000000 0.50000000 0.83419100 1 Rh Rh4 1 0.50000000 0.50000000 0.50000000 1 Rh Rh5 1 0.00000000 0.00000000 0.00000000 1 F F6 1 0.30514100 0.30514100 0.34116400 1 F F7 1 0.80514100 0.19485900 0.15883600 1 F F8 1 0.70944600 0.70944600 0.00000000 1 F F9 1 0.20944600 0.79055400 0.50000000 1 F F10 1 0.29055400 0.29055400 0.00000000 1 F F11 1 0.79055400 0.20944600 0.50000000 1 F F12 1 0.80514100 0.19485900 0.84116400 1 F F13 1 0.30514100 0.30514100 0.65883600 1 F F14 1 0.19485900 0.80514100 0.15883600 1 F F15 1 0.69485900 0.69485900 0.34116400 1 F F16 1 0.19485900 0.80514100 0.84116400 1 F F17 1 0.69485900 0.69485900 0.65883600 1 " 18085,mp-18085,False,0.007956435810815954,-2.2659719836486483,2000,"# generated using pymatgen data_Fe4Co3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41213934 _cell_length_b 7.95518940 _cell_length_c 9.41112466 _cell_angle_alpha 104.46657768 _cell_angle_beta 108.38713010 _cell_angle_gamma 101.41292635 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe4Co3(PO4)6 _chemical_formula_sum 'Fe4 Co3 P6 O24' _cell_volume 420.63472542 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.61589300 0.54955300 0.88648100 1 Fe Fe1 1 0.04615400 0.72416100 0.52663100 1 Fe Fe2 1 0.38410800 0.45044800 0.11351900 1 Fe Fe3 1 0.95384600 0.27583900 0.47336900 1 Co Co4 1 0.29284300 0.80574100 0.29005700 1 Co Co5 1 0.70715700 0.19425900 0.70994300 1 Co Co6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.77383700 0.85162600 0.22917100 1 P P8 1 0.22616300 0.14837500 0.77083000 1 P P9 1 0.60662500 0.77649800 0.63276600 1 P P10 1 0.39337400 0.22350200 0.36723400 1 P P11 1 0.08908800 0.59595300 0.83251100 1 P P12 1 0.91091200 0.40404700 0.16748900 1 O O13 1 0.78951900 0.05001100 0.29430200 1 O O14 1 0.21048200 0.94999000 0.70569900 1 O O15 1 0.77435400 0.80464800 0.05663900 1 O O16 1 0.22564800 0.19535300 0.94336200 1 O O17 1 0.62813100 0.22689700 0.49028700 1 O O18 1 0.37187100 0.77310400 0.50971400 1 O O19 1 0.01717000 0.19179400 0.66328500 1 O O20 1 0.98283100 0.80820600 0.33671500 1 O O21 1 0.87537500 0.46455300 0.83800300 1 O O22 1 0.12462400 0.53544700 0.16199700 1 O O23 1 0.89049500 0.21011100 0.08478500 1 O O24 1 0.10950500 0.78988900 0.91521600 1 O O25 1 0.93757200 0.44974700 0.34599100 1 O O26 1 0.27081700 0.03262600 0.23566500 1 O O27 1 0.72918300 0.96737500 0.76433600 1 O O28 1 0.30798800 0.54155900 0.91611700 1 O O29 1 0.69201100 0.45844000 0.08388200 1 O O30 1 0.24796400 0.27195200 0.46322800 1 O O31 1 0.06242800 0.55025200 0.65400900 1 O O32 1 0.44798800 0.36337200 0.28711300 1 O O33 1 0.55201200 0.63662900 0.71288800 1 O O34 1 0.45469400 0.26856300 0.77568000 1 O O35 1 0.54530600 0.73143800 0.22432000 1 O O36 1 0.75203500 0.72804800 0.53677200 1 " 18219,mp-18219,False,0.0005311715624998214,-3.40832444623047,2000,"# generated using pymatgen data_Dy2SiSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06530200 _cell_length_b 6.98394400 _cell_length_c 10.85430200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2SiSeO4 _chemical_formula_sum 'Dy8 Si4 Se4 O16' _cell_volume 459.78529675 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.60958400 0.25000000 0.50000000 1 Dy Dy1 1 0.60958400 0.25000000 0.00000000 1 Dy Dy2 1 0.39041600 0.75000000 0.50000000 1 Dy Dy3 1 0.39041600 0.75000000 0.00000000 1 Dy Dy4 1 0.86619700 0.52871900 0.75000000 1 Dy Dy5 1 0.86619700 0.97128100 0.25000000 1 Dy Dy6 1 0.13380300 0.02871900 0.75000000 1 Dy Dy7 1 0.13380300 0.47128100 0.25000000 1 Si Si8 1 0.11475000 0.25000000 0.50000000 1 Si Si9 1 0.88525000 0.75000000 0.50000000 1 Si Si10 1 0.88525000 0.75000000 0.00000000 1 Si Si11 1 0.11475000 0.25000000 0.00000000 1 Se Se12 1 0.57101600 0.86951100 0.75000000 1 Se Se13 1 0.57101600 0.63048900 0.25000000 1 Se Se14 1 0.42898400 0.36951100 0.75000000 1 Se Se15 1 0.42898400 0.13048900 0.25000000 1 O O16 1 0.27777500 0.43142700 0.03155200 1 O O17 1 0.27777500 0.06857300 0.96844800 1 O O18 1 0.72222500 0.93142700 0.46844800 1 O O19 1 0.72222500 0.56857300 0.53155200 1 O O20 1 0.72222500 0.56857300 0.96844800 1 O O21 1 0.72222500 0.93142700 0.03155200 1 O O22 1 0.27777500 0.06857300 0.53155200 1 O O23 1 0.27777500 0.43142700 0.46844800 1 O O24 1 0.05171300 0.73977200 0.12063700 1 O O25 1 0.05171300 0.73977200 0.37936300 1 O O26 1 0.94828700 0.23977200 0.37936300 1 O O27 1 0.94828700 0.26022800 0.62063700 1 O O28 1 0.94828700 0.26022800 0.87936300 1 O O29 1 0.94828700 0.23977200 0.12063700 1 O O30 1 0.05171300 0.76022800 0.62063700 1 O O31 1 0.05171300 0.76022800 0.87936300 1 " 6748,mp-6748,False,0.0,-3.197093301216476,2000,"# generated using pymatgen data_Cs2Ti(Si2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62074860 _cell_length_b 7.62074860 _cell_length_c 15.45940215 _cell_angle_alpha 76.39560851 _cell_angle_beta 76.39560851 _cell_angle_gamma 60.14956383 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ti(Si2O5)3 _chemical_formula_sum 'Cs4 Ti2 Si12 O30' _cell_volume 749.38440538 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.85510100 0.58074400 0.30655800 1 Cs Cs1 1 0.58074400 0.85510100 0.80655800 1 Cs Cs2 1 0.11271000 0.37124900 0.98119400 1 Cs Cs3 1 0.37124900 0.11271000 0.48119400 1 Ti Ti4 1 0.70290200 0.22127300 0.90055700 1 Ti Ti5 1 0.22127300 0.70290200 0.40055700 1 Si Si6 1 0.58885100 0.45183400 0.53959700 1 Si Si7 1 0.45183400 0.58885100 0.03959700 1 Si Si8 1 0.01855000 0.34506800 0.74065900 1 Si Si9 1 0.34506800 0.01855000 0.24065900 1 Si Si10 1 0.86641600 0.62898500 0.55332800 1 Si Si11 1 0.62898500 0.86641600 0.05332800 1 Si Si12 1 0.36115100 0.47021100 0.74366700 1 Si Si13 1 0.47021100 0.36115100 0.24366700 1 Si Si14 1 0.98069300 0.91845000 0.06259700 1 Si Si15 1 0.91845000 0.98069300 0.56259700 1 Si Si16 1 0.06581400 0.93356100 0.74955400 1 Si Si17 1 0.93356100 0.06581400 0.24955400 1 O O18 1 0.56739800 0.05484800 0.97328000 1 O O19 1 0.05484800 0.56739800 0.47328000 1 O O20 1 0.51685200 0.31244800 0.81271800 1 O O21 1 0.31244800 0.51685200 0.31271800 1 O O22 1 0.90270600 0.97567200 0.83937800 1 O O23 1 0.97567200 0.90270600 0.33937800 1 O O24 1 0.51004200 0.45700800 0.96078500 1 O O25 1 0.45700800 0.51004200 0.46078500 1 O O26 1 0.78806900 0.22592500 0.53053900 1 O O27 1 0.22592500 0.78806900 0.03053900 1 O O28 1 0.84324100 0.37280400 0.82587100 1 O O29 1 0.37280400 0.84324100 0.32587100 1 O O30 1 0.15477800 0.10295500 0.72293100 1 O O31 1 0.10295500 0.15477800 0.22293100 1 O O32 1 0.67357600 0.61925900 0.52787500 1 O O33 1 0.61925900 0.67357600 0.02787500 1 O O34 1 0.92398700 0.48077000 0.64868500 1 O O35 1 0.48077000 0.92398700 0.14868500 1 O O36 1 0.88227900 0.12498900 0.99403700 1 O O37 1 0.12498900 0.88227900 0.49403700 1 O O38 1 0.70909700 0.27086600 0.25892000 1 O O39 1 0.27086600 0.70909700 0.75892000 1 O O40 1 0.44376400 0.46000100 0.13921700 1 O O41 1 0.46000100 0.44376400 0.63921700 1 O O42 1 0.94782200 0.96019200 0.16576900 1 O O43 1 0.96019200 0.94782200 0.66576900 1 O O44 1 0.77431700 0.86871400 0.57004900 1 O O45 1 0.86871400 0.77431700 0.07004900 1 O O46 1 0.42066600 0.16743200 0.26279400 1 O O47 1 0.16743200 0.42066600 0.76279400 1 " 18433,mp-18433,False,0.015303049583334172,-3.662755957083333,2000,"# generated using pymatgen data_NdTaO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51757500 _cell_length_b 7.70865100 _cell_length_c 7.77150140 _cell_angle_alpha 80.03927109 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTaO4 _chemical_formula_sum 'Nd4 Ta4 O16' _cell_volume 325.56326839 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.22077800 0.34938800 0.89700200 1 Nd Nd1 1 0.72077800 0.65061200 0.60299800 1 Nd Nd2 1 0.77922200 0.65061200 0.10299800 1 Nd Nd3 1 0.27922200 0.34938800 0.39700200 1 Ta Ta4 1 0.73230400 0.16497900 0.69252800 1 Ta Ta5 1 0.23230400 0.83502100 0.80747200 1 Ta Ta6 1 0.26769600 0.83502100 0.30747200 1 Ta Ta7 1 0.76769600 0.16497900 0.19252800 1 O O8 1 0.50571500 0.32884300 0.12844800 1 O O9 1 0.00571500 0.67115700 0.37155200 1 O O10 1 0.49428500 0.67115700 0.87155200 1 O O11 1 0.99428500 0.32884300 0.62844800 1 O O12 1 0.98474700 0.38371700 0.17077000 1 O O13 1 0.48474700 0.61628300 0.32923000 1 O O14 1 0.01525300 0.61628300 0.82923000 1 O O15 1 0.51525300 0.38371700 0.67077000 1 O O16 1 0.85145800 0.16814000 0.94340000 1 O O17 1 0.35145800 0.83186000 0.55660000 1 O O18 1 0.14854200 0.83186000 0.05660000 1 O O19 1 0.64854200 0.16814000 0.44340000 1 O O20 1 0.40942200 0.05818100 0.79811000 1 O O21 1 0.90942200 0.94181900 0.70189000 1 O O22 1 0.59057800 0.94181900 0.20189000 1 O O23 1 0.09057800 0.05818100 0.29811000 1 " 1197465,mp-1197465,False,1.4319838466541368,-0.35405207006578926,2000,"# generated using pymatgen data_UC4S2(NO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01671400 _cell_length_b 9.36460472 _cell_length_c 16.28987229 _cell_angle_alpha 84.23101549 _cell_angle_beta 79.35772633 _cell_angle_gamma 71.26160742 _symmetry_Int_Tables_number 1 _chemical_formula_structural UC4S2(NO5)2 _chemical_formula_sum 'U2 C8 S4 N4 O20' _cell_volume 853.40150237 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50000000 0.00000000 0.50000000 1 U U1 1 0.00000000 0.50000000 0.00000000 1 C C2 1 0.91060000 0.98768700 0.16140900 1 C C3 1 0.05969700 0.51231300 0.33859100 1 C C4 1 0.08940000 0.01231300 0.83859100 1 C C5 1 0.94030300 0.48768700 0.66140900 1 C C6 1 0.06200300 0.04990600 0.21298600 1 C C7 1 0.32489500 0.45009400 0.28701400 1 C C8 1 0.93799700 0.95009400 0.78701400 1 C C9 1 0.67510500 0.54990600 0.71298600 1 S S10 1 0.81015100 0.02752800 0.26216600 1 S S11 1 0.09984400 0.47247200 0.23783400 1 S S12 1 0.18984900 0.97247200 0.73783400 1 S S13 1 0.90015600 0.52752800 0.76216600 1 N N14 1 0.63717800 0.25611800 0.53880400 1 N N15 1 0.43209900 0.24388200 0.96119600 1 N N16 1 0.36282200 0.74388200 0.46119600 1 N N17 1 0.56790100 0.75611800 0.03880400 1 O O18 1 0.21185100 0.12473000 0.48598000 1 O O19 1 0.82256100 0.37527000 0.01402000 1 O O20 1 0.78814900 0.87527000 0.51402000 1 O O21 1 0.17743900 0.62473000 0.98598000 1 O O22 1 0.55528500 0.17038100 0.59597900 1 O O23 1 0.32164500 0.32961900 0.90402100 1 O O24 1 0.44471500 0.82961900 0.40402100 1 O O25 1 0.67835500 0.67038100 0.09597900 1 O O26 1 0.65246500 0.21759200 0.46338100 1 O O27 1 0.33343800 0.28240800 0.03661900 1 O O28 1 0.34753500 0.78240800 0.53661900 1 O O29 1 0.66656200 0.71759200 0.96338100 1 O O30 1 0.64553400 0.03566300 0.34133600 1 O O31 1 0.02253400 0.46433700 0.15866400 1 O O32 1 0.35446600 0.96433700 0.65866400 1 O O33 1 0.97746600 0.53566300 0.84133600 1 O O34 1 0.69470500 0.36226700 0.55481100 1 O O35 1 0.61178300 0.13773300 0.94518900 1 O O36 1 0.30529500 0.63773300 0.44518900 1 O O37 1 0.38821700 0.86226700 0.05481100 1 " 18063,mp-18063,False,0.0,-0.40941413291666695,2000,"# generated using pymatgen data_SrSn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.10527735 _cell_length_b 12.10527735 _cell_length_c 12.10527744 _cell_angle_alpha 33.32510089 _cell_angle_beta 33.32510089 _cell_angle_gamma 33.32510543 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSn3 _chemical_formula_sum 'Sr4 Sn12' _cell_volume 476.71815283 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.86711400 0.86711400 0.86711400 1 Sr Sr1 1 0.13288600 0.13288600 0.13288600 1 Sr Sr2 1 0.70723200 0.70723200 0.70723200 1 Sr Sr3 1 0.29276800 0.29276800 0.29276800 1 Sn Sn4 1 0.28166700 0.79369700 0.79369700 1 Sn Sn5 1 0.79369700 0.79369700 0.28166700 1 Sn Sn6 1 0.83918000 0.39857500 0.39857500 1 Sn Sn7 1 0.39857500 0.39857500 0.83918000 1 Sn Sn8 1 0.39857500 0.83918000 0.39857500 1 Sn Sn9 1 0.60142500 0.16082000 0.60142500 1 Sn Sn10 1 0.16082000 0.60142500 0.60142500 1 Sn Sn11 1 0.60142500 0.60142500 0.16082000 1 Sn Sn12 1 0.79369700 0.28166700 0.79369700 1 Sn Sn13 1 0.20630300 0.71833300 0.20630300 1 Sn Sn14 1 0.20630300 0.20630300 0.71833300 1 Sn Sn15 1 0.71833300 0.20630300 0.20630300 1 " 1194842,mp-1194842,False,0.5070970342307675,0.39943132705128137,2000,"# generated using pymatgen data_Mo12P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58364483 _cell_length_b 7.58364483 _cell_length_c 7.58364431 _cell_angle_alpha 83.35299311 _cell_angle_beta 83.35299311 _cell_angle_gamma 83.35300136 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo12P _chemical_formula_sum 'Mo24 P2' _cell_volume 427.98240817 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.55715900 0.75343300 0.43154900 1 Mo Mo1 1 0.75343300 0.43154900 0.55715900 1 Mo Mo2 1 0.43154900 0.55715900 0.75343300 1 Mo Mo3 1 0.58945800 0.95530200 0.11612000 1 Mo Mo4 1 0.95530200 0.11612000 0.58945800 1 Mo Mo5 1 0.11612000 0.58945800 0.95530200 1 Mo Mo6 1 0.84479200 0.66036100 0.18355600 1 Mo Mo7 1 0.66036100 0.18355600 0.84479200 1 Mo Mo8 1 0.18355600 0.84479200 0.66036100 1 Mo Mo9 1 0.03228400 0.38951300 0.30935700 1 Mo Mo10 1 0.38951300 0.30935700 0.03228400 1 Mo Mo11 1 0.30935700 0.03228400 0.38951300 1 Mo Mo12 1 0.98562600 0.24104500 0.89865000 1 Mo Mo13 1 0.24104500 0.89865000 0.98562600 1 Mo Mo14 1 0.89865000 0.98562600 0.24104500 1 Mo Mo15 1 0.11007100 0.47101000 0.62357200 1 Mo Mo16 1 0.47101000 0.62357200 0.11007100 1 Mo Mo17 1 0.62357200 0.11007100 0.47101000 1 Mo Mo18 1 0.32608900 0.18641100 0.69724600 1 Mo Mo19 1 0.18641100 0.69724600 0.32608900 1 Mo Mo20 1 0.69724600 0.32608900 0.18641100 1 Mo Mo21 1 0.55577200 0.86475300 0.77364700 1 Mo Mo22 1 0.86475300 0.77364700 0.55577200 1 Mo Mo23 1 0.77364700 0.55577200 0.86475300 1 P P24 1 0.14568000 0.14568000 0.14568000 1 P P25 1 0.43784600 0.43784600 0.43784600 1 " 6109,mp-6109,False,0.0,-3.4762021516666675,2000,"# generated using pymatgen data_CaTiSiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77274500 _cell_length_b 6.66462800 _cell_length_c 7.14235574 _cell_angle_alpha 65.87183501 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTiSiO5 _chemical_formula_sum 'Ca4 Ti4 Si4 O20' _cell_volume 381.10902065 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.92152700 0.25036900 0.25363400 1 Ca Ca1 1 0.57847300 0.25036900 0.75363400 1 Ca Ca2 1 0.42152700 0.74963100 0.24636600 1 Ca Ca3 1 0.07847300 0.74963100 0.74636600 1 Ti Ti4 1 0.25207100 0.25021700 0.50705700 1 Ti Ti5 1 0.74792900 0.74978300 0.49294300 1 Ti Ti6 1 0.24792900 0.25021700 0.00705700 1 Ti Ti7 1 0.75207100 0.74978300 0.99294300 1 Si Si8 1 0.06958200 0.75043900 0.24903700 1 Si Si9 1 0.56958200 0.24956100 0.25096300 1 Si Si10 1 0.93041800 0.24956100 0.75096300 1 Si Si11 1 0.43041800 0.75043900 0.74903700 1 O O12 1 0.46327900 0.15083900 0.11651400 1 O O13 1 0.96327900 0.84916100 0.38348600 1 O O14 1 0.53672100 0.84916100 0.88348600 1 O O15 1 0.03672100 0.15083900 0.61651400 1 O O16 1 0.03639300 0.34903300 0.88485400 1 O O17 1 0.53639300 0.65096700 0.61514600 1 O O18 1 0.96360700 0.65096700 0.11514600 1 O O19 1 0.46360700 0.34903300 0.38485400 1 O O20 1 0.31319000 0.93649800 0.59167800 1 O O21 1 0.81319000 0.06350200 0.90832200 1 O O22 1 0.68681000 0.06350200 0.40832200 1 O O23 1 0.18681000 0.93649800 0.09167800 1 O O24 1 0.31918100 0.24979500 0.74986600 1 O O25 1 0.81918100 0.75020500 0.75013400 1 O O26 1 0.68081900 0.75020500 0.25013400 1 O O27 1 0.18081900 0.24979500 0.24986600 1 O O28 1 0.31348500 0.56418100 0.90679100 1 O O29 1 0.81348500 0.43581900 0.59320900 1 O O30 1 0.68651500 0.43581900 0.09320900 1 O O31 1 0.18651500 0.56418100 0.40679100 1 " 6770,mp-6770,False,0.0,-2.1253540348395585,2000,"# generated using pymatgen data_BaLa2MnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92655177 _cell_length_b 8.92655177 _cell_length_c 8.92655177 _cell_angle_alpha 126.55157452 _cell_angle_beta 126.55157452 _cell_angle_gamma 78.98346549 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2MnS5 _chemical_formula_sum 'Ba2 La4 Mn2 S10' _cell_volume 444.02546322 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 La La2 1 0.33711300 0.16288700 0.50000000 1 La La3 1 0.16288700 0.66288700 0.82577400 1 La La4 1 0.83711300 0.33711300 0.17422600 1 La La5 1 0.66288700 0.83711300 0.50000000 1 Mn Mn6 1 0.75000000 0.25000000 0.50000000 1 Mn Mn7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.48469100 0.98469100 0.19899000 1 S S9 1 0.21429800 0.71429800 0.19899000 1 S S10 1 0.51530900 0.01530900 0.80101000 1 S S11 1 0.01530900 0.21429800 0.50000000 1 S S12 1 0.71429800 0.51530900 0.50000000 1 S S13 1 0.98469100 0.78570200 0.50000000 1 S S14 1 0.28570200 0.48469100 0.50000000 1 S S15 1 0.78570200 0.28570200 0.80101000 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 6055,mp-6055,False,0.0,-3.2774714346875005,2000,"# generated using pymatgen data_Sm2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28385800 _cell_length_b 7.17660400 _cell_length_c 11.21761900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2SiTeO4 _chemical_formula_sum 'Sm8 Si4 Te4 O16' _cell_volume 505.87827695 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.38807800 0.75000000 0.50000000 1 Sm Sm1 1 0.38807800 0.75000000 0.00000000 1 Sm Sm2 1 0.61192200 0.25000000 0.50000000 1 Sm Sm3 1 0.61192200 0.25000000 0.00000000 1 Sm Sm4 1 0.88749500 0.96334500 0.75000000 1 Sm Sm5 1 0.88749500 0.53665500 0.25000000 1 Sm Sm6 1 0.11250500 0.46334500 0.75000000 1 Sm Sm7 1 0.11250500 0.03665500 0.25000000 1 Si Si8 1 0.11425300 0.25000000 0.00000000 1 Si Si9 1 0.88574700 0.75000000 0.00000000 1 Si Si10 1 0.88574700 0.75000000 0.50000000 1 Si Si11 1 0.11425300 0.25000000 0.50000000 1 Te Te12 1 0.59533600 0.58436600 0.75000000 1 Te Te13 1 0.59533600 0.91563400 0.25000000 1 Te Te14 1 0.40466400 0.08436600 0.75000000 1 Te Te15 1 0.40466400 0.41563400 0.25000000 1 O O16 1 0.27137600 0.07487600 0.46473600 1 O O17 1 0.27137600 0.42512400 0.53526400 1 O O18 1 0.72862400 0.57487600 0.03526400 1 O O19 1 0.72862400 0.92512400 0.96473600 1 O O20 1 0.72862400 0.92512400 0.53526400 1 O O21 1 0.72862400 0.57487600 0.46473600 1 O O22 1 0.27137600 0.42512400 0.96473600 1 O O23 1 0.27137600 0.07487600 0.03526400 1 O O24 1 0.04991400 0.76716200 0.38384800 1 O O25 1 0.04991400 0.76716200 0.11615200 1 O O26 1 0.95008600 0.26716200 0.11615200 1 O O27 1 0.95008600 0.23283800 0.88384800 1 O O28 1 0.95008600 0.23283800 0.61615200 1 O O29 1 0.95008600 0.26716200 0.38384800 1 O O30 1 0.04991400 0.73283800 0.88384800 1 O O31 1 0.04991400 0.73283800 0.61615200 1 " 18398,mp-18398,False,0.019866759583332616,-2.06256704071839,2000,"# generated using pymatgen data_CsV3(TeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27519056 _cell_length_b 7.27519056 _cell_length_c 11.86958100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000506 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsV3(TeO6)2 _chemical_formula_sum 'Cs2 V6 Te4 O24' _cell_volume 544.06995580 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66666700 0.33333300 0.51428500 1 Cs Cs1 1 0.33333300 0.66666700 0.01428500 1 V V2 1 0.87018900 0.20420500 0.83524200 1 V V3 1 0.79579500 0.66598400 0.83524200 1 V V4 1 0.66598400 0.87018900 0.33524200 1 V V5 1 0.33401600 0.12981100 0.83524200 1 V V6 1 0.20420500 0.33401600 0.33524200 1 V V7 1 0.12981100 0.79579500 0.33524200 1 Te Te8 1 0.33333300 0.66666700 0.57452500 1 Te Te9 1 0.66666700 0.33333300 0.07452500 1 Te Te10 1 0.00000000 0.00000000 0.60171400 1 Te Te11 1 0.00000000 0.00000000 0.10171400 1 O O12 1 0.18820600 0.40043100 0.50007600 1 O O13 1 0.12953200 0.88218200 0.86711600 1 O O14 1 0.85661600 0.12088100 0.68187400 1 O O15 1 0.91493900 0.45465400 0.81450700 1 O O16 1 0.87911900 0.73573600 0.68187400 1 O O17 1 0.81179400 0.59956900 0.00007600 1 O O18 1 0.40043100 0.21222600 0.00007600 1 O O19 1 0.21222600 0.81179400 0.50007600 1 O O20 1 0.78777400 0.18820600 0.00007600 1 O O21 1 0.11781800 0.24735000 0.86711600 1 O O22 1 0.08506100 0.54534600 0.31450700 1 O O23 1 0.54534600 0.46028500 0.81450700 1 O O24 1 0.75265000 0.87046800 0.86711600 1 O O25 1 0.24735000 0.12953200 0.36711600 1 O O26 1 0.45465400 0.53971500 0.31450700 1 O O27 1 0.88218200 0.75265000 0.36711600 1 O O28 1 0.53971500 0.08506100 0.81450700 1 O O29 1 0.46028500 0.91493900 0.31450700 1 O O30 1 0.14338400 0.87911900 0.18187400 1 O O31 1 0.73573600 0.85661600 0.18187400 1 O O32 1 0.26426400 0.14338400 0.68187400 1 O O33 1 0.59956900 0.78777400 0.50007600 1 O O34 1 0.12088100 0.26426400 0.18187400 1 O O35 1 0.87046800 0.11781800 0.36711600 1 " 1204433,mp-1204433,False,0.2792914184374933,-2.0953877476041676,2000,"# generated using pymatgen data_LiAlGeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16856400 _cell_length_b 8.35125800 _cell_length_c 10.80659800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlGeO5 _chemical_formula_sum 'Li4 Al4 Ge4 O20' _cell_volume 466.45611985 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.24700500 0.68134100 0.18959900 1 Li Li1 1 0.74700500 0.31865900 0.81040100 1 Li Li2 1 0.74700500 0.18134100 0.31040100 1 Li Li3 1 0.24700500 0.81865900 0.68959900 1 Al Al4 1 0.75149000 0.57792500 0.33734400 1 Al Al5 1 0.25149000 0.42207500 0.66265600 1 Al Al6 1 0.25149000 0.07792500 0.16265600 1 Al Al7 1 0.75149000 0.92207500 0.83734400 1 Ge Ge8 1 0.75105400 0.86786100 0.13776500 1 Ge Ge9 1 0.25105400 0.13213900 0.86223500 1 Ge Ge10 1 0.25105400 0.36786100 0.36223500 1 Ge Ge11 1 0.75105400 0.63213900 0.63776500 1 O O12 1 0.81376600 0.66807600 0.48117200 1 O O13 1 0.31376600 0.33192400 0.51882800 1 O O14 1 0.31376600 0.16807600 0.01882800 1 O O15 1 0.81376600 0.83192400 0.98117200 1 O O16 1 0.87531700 0.70224400 0.22034300 1 O O17 1 0.37531700 0.29775600 0.77965700 1 O O18 1 0.37531700 0.20224400 0.27965700 1 O O19 1 0.87531700 0.79775600 0.72034300 1 O O20 1 0.41772700 0.54249200 0.30962800 1 O O21 1 0.91772700 0.45750800 0.69037200 1 O O22 1 0.91772700 0.04249200 0.19037200 1 O O23 1 0.41772700 0.95750800 0.80962800 1 O O24 1 0.91856300 0.39088000 0.32895800 1 O O25 1 0.41856300 0.60912000 0.67104200 1 O O26 1 0.41856300 0.89088000 0.17104200 1 O O27 1 0.91856300 0.10912000 0.82895800 1 O O28 1 0.24367700 0.59142100 0.01102300 1 O O29 1 0.74367700 0.40857900 0.98897700 1 O O30 1 0.74367700 0.09142100 0.48897700 1 O O31 1 0.24367700 0.90857900 0.51102300 1 " 6676,mp-6676,False,0.0,-2.869095565333333,2000,"# generated using pymatgen data_Sr2HoRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86291100 _cell_length_b 5.80520900 _cell_length_c 10.04311277 _cell_angle_alpha 55.05516692 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2HoRuO6 _chemical_formula_sum 'Sr4 Ho2 Ru2 O12' _cell_volume 280.19250735 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.03573800 0.24111300 0.75065000 1 Sr Sr1 1 0.53573800 0.75888700 0.74935000 1 Sr Sr2 1 0.46426200 0.24111300 0.25065000 1 Sr Sr3 1 0.96426200 0.75888700 0.24935000 1 Ho Ho4 1 0.50000000 0.50000000 0.50000000 1 Ho Ho5 1 0.00000000 0.50000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.50000000 1 Ru Ru7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.01886500 0.30860300 0.26520800 1 O O9 1 0.51886500 0.69139700 0.23479200 1 O O10 1 0.98113500 0.69139700 0.73479200 1 O O11 1 0.48113500 0.30860300 0.76520800 1 O O12 1 0.72819200 0.84215700 0.45977200 1 O O13 1 0.22819200 0.15784300 0.04022800 1 O O14 1 0.27180800 0.15784300 0.54022800 1 O O15 1 0.77180800 0.84215700 0.95977200 1 O O16 1 0.29920200 0.76778100 0.96177700 1 O O17 1 0.79920200 0.23221900 0.53822300 1 O O18 1 0.70079800 0.23221900 0.03822300 1 O O19 1 0.20079800 0.76778100 0.46177700 1 " 6068,mp-6068,False,0.0,-2.8491496448333336,2000,"# generated using pymatgen data_Sr2TbRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89708100 _cell_length_b 5.82291100 _cell_length_c 10.07661616 _cell_angle_alpha 55.12409068 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TbRuO6 _chemical_formula_sum 'Sr4 Tb2 Ru2 O12' _cell_volume 283.86612732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.46166700 0.75974900 0.24939400 1 Sr Sr1 1 0.96166700 0.24025100 0.25060600 1 Sr Sr2 1 0.03833300 0.75974900 0.74939400 1 Sr Sr3 1 0.53833300 0.24025100 0.75060600 1 Tb Tb4 1 0.50000000 0.50000000 0.00000000 1 Tb Tb5 1 0.00000000 0.50000000 0.50000000 1 Ru Ru6 1 0.00000000 0.00000000 0.00000000 1 Ru Ru7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.19778800 0.23101000 0.03974400 1 O O9 1 0.69778800 0.76899000 0.46025600 1 O O10 1 0.80221200 0.76899000 0.96025600 1 O O11 1 0.30221200 0.23101000 0.53974400 1 O O12 1 0.72801700 0.15221200 0.04245100 1 O O13 1 0.22801700 0.84778800 0.45754900 1 O O14 1 0.27198300 0.84778800 0.95754900 1 O O15 1 0.77198300 0.15221200 0.54245100 1 O O16 1 0.52128800 0.31038900 0.26679700 1 O O17 1 0.02128800 0.68961100 0.23320300 1 O O18 1 0.47871200 0.68961100 0.73320300 1 O O19 1 0.97871200 0.31038900 0.76679700 1 " 6200,mp-6200,False,0.0,-2.7617002375,2000,"# generated using pymatgen data_Ba2NdRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06019216 _cell_length_b 6.06019216 _cell_length_c 6.10259241 _cell_angle_alpha 59.98007311 _cell_angle_beta 59.98007311 _cell_angle_gamma 59.96048240 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NdRuO6 _chemical_formula_sum 'Ba2 Nd1 Ru1 O6' _cell_volume 158.38406724 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75140600 0.75140600 0.24607000 1 Ba Ba1 1 0.24859400 0.24859400 0.75393000 1 Nd Nd2 1 0.00000000 0.00000000 0.50000000 1 Ru Ru3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.27035700 0.27035700 0.27461300 1 O O5 1 0.72964300 0.72964300 0.72538700 1 O O6 1 0.70773000 0.24492400 0.79477600 1 O O7 1 0.75507600 0.29227000 0.20522400 1 O O8 1 0.29227000 0.75507600 0.20522400 1 O O9 1 0.24492400 0.70773000 0.79477600 1 " 1197221,mp-1197221,False,0.664541387699999,-1.1515119455750005,2000,"# generated using pymatgen data_Er2S3O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47942384 _cell_length_b 7.47942384 _cell_length_c 18.40847028 _cell_angle_alpha 81.49880435 _cell_angle_beta 81.49880435 _cell_angle_gamma 51.99110881 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2S3O20 _chemical_formula_sum 'Er4 S6 O40' _cell_volume 800.34763149 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.15087600 0.18242100 0.10458300 1 Er Er1 1 0.81757900 0.84912400 0.39541700 1 Er Er2 1 0.84912400 0.81757900 0.89541700 1 Er Er3 1 0.18242100 0.15087600 0.60458300 1 S S4 1 0.70794900 0.29205100 0.25000000 1 S S5 1 0.29205100 0.70794900 0.75000000 1 S S6 1 0.23943100 0.19060800 0.91035400 1 S S7 1 0.80939200 0.76056900 0.58964600 1 S S8 1 0.76056900 0.80939200 0.08964600 1 S S9 1 0.19060800 0.23943100 0.41035400 1 O O10 1 0.31615900 0.36758900 0.07091000 1 O O11 1 0.63241100 0.68384100 0.42909000 1 O O12 1 0.68384100 0.63241100 0.92909000 1 O O13 1 0.36758900 0.31615900 0.57091000 1 O O14 1 0.85830600 0.20455100 0.06726700 1 O O15 1 0.79544900 0.14169400 0.43273300 1 O O16 1 0.14169400 0.79544900 0.93273300 1 O O17 1 0.20455100 0.85830600 0.56726700 1 O O18 1 0.11502700 0.87824900 0.13117800 1 O O19 1 0.12175100 0.88497300 0.36882200 1 O O20 1 0.88497300 0.12175100 0.86882200 1 O O21 1 0.87824900 0.11502700 0.63117800 1 O O22 1 0.34411400 0.25539900 0.18351500 1 O O23 1 0.74460100 0.65588600 0.31648500 1 O O24 1 0.65588600 0.74460100 0.81648500 1 O O25 1 0.25539900 0.34411400 0.68351500 1 O O26 1 0.52633600 0.38735800 0.19825500 1 O O27 1 0.61264200 0.47366400 0.30174500 1 O O28 1 0.47366400 0.61264200 0.80174500 1 O O29 1 0.38735800 0.52633600 0.69825500 1 O O30 1 0.92132800 0.23861800 0.20923600 1 O O31 1 0.76138200 0.07867200 0.29076400 1 O O32 1 0.07867200 0.76138200 0.79076400 1 O O33 1 0.23861800 0.92132800 0.70923600 1 O O34 1 0.22928000 0.09306800 0.98559900 1 O O35 1 0.90693200 0.77072000 0.51440100 1 O O36 1 0.77072000 0.90693200 0.01440100 1 O O37 1 0.09306800 0.22928000 0.48559900 1 O O38 1 0.91504600 0.55707800 0.08930700 1 O O39 1 0.44292200 0.08495400 0.41069300 1 O O40 1 0.08495400 0.44292200 0.91069300 1 O O41 1 0.55707800 0.91504600 0.58930700 1 O O42 1 0.52635000 0.88087100 0.11235200 1 O O43 1 0.11912900 0.47365000 0.38764800 1 O O44 1 0.47365000 0.11912900 0.88764800 1 O O45 1 0.88087100 0.52635000 0.61235200 1 O O46 1 0.18259000 0.11310300 0.85351900 1 O O47 1 0.88689700 0.81741000 0.64648100 1 O O48 1 0.81741000 0.88689700 0.14648100 1 O O49 1 0.11310300 0.18259000 0.35351900 1 " 3194,mp-3194,False,0.0,-0.5305950999999988,2000,"# generated using pymatgen data_Tb2Al3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51689219 _cell_length_b 5.51689219 _cell_length_c 6.64692115 _cell_angle_alpha 79.61989573 _cell_angle_beta 79.61989573 _cell_angle_gamma 43.11006336 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Al3Si2 _chemical_formula_sum 'Tb2 Al3 Si2' _cell_volume 135.63739656 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.61987000 0.61987000 0.67743400 1 Tb Tb1 1 0.38013000 0.38013000 0.32256600 1 Al Al2 1 0.30559100 0.30559100 0.86636500 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 Al Al4 1 0.69440900 0.69440900 0.13363500 1 Si Si5 1 0.09268000 0.09268000 0.35939300 1 Si Si6 1 0.90732000 0.90732000 0.64060700 1 " 6099,mp-6099,False,0.0011444542499852162,-3.340805824583333,2000,"# generated using pymatgen data_LiSc(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.06202500 _cell_length_b 5.39863100 _cell_length_c 9.50047412 _cell_angle_alpha 78.45871275 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSc(SiO3)2 _chemical_formula_sum 'Li4 Sc4 Si8 O24' _cell_volume 455.38958916 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.99988600 0.99190500 0.24724700 1 Li Li1 1 0.50011400 0.49190500 0.24724700 1 Li Li2 1 0.00011400 0.00809500 0.75275300 1 Li Li3 1 0.49988600 0.50809500 0.75275300 1 Sc Sc4 1 0.85797700 0.48963000 0.25054300 1 Sc Sc5 1 0.35797700 0.01037000 0.74945700 1 Sc Sc6 1 0.14202300 0.51037000 0.74945700 1 Sc Sc7 1 0.64202300 0.98963000 0.25054300 1 Si Si8 1 0.66361900 0.22095800 0.54797400 1 Si Si9 1 0.16361900 0.27904200 0.45202600 1 Si Si10 1 0.33638100 0.77904200 0.45202600 1 Si Si11 1 0.83638100 0.72095800 0.54797400 1 Si Si12 1 0.16408300 0.73902200 0.04894100 1 Si Si13 1 0.66408300 0.76097800 0.95105900 1 Si Si14 1 0.83591700 0.26097800 0.95105900 1 Si Si15 1 0.33591700 0.23902200 0.04894100 1 O O16 1 0.76996300 0.43271600 0.60042500 1 O O17 1 0.73003700 0.93271600 0.60042500 1 O O18 1 0.23003700 0.56728400 0.39957500 1 O O19 1 0.26996300 0.06728400 0.39957500 1 O O20 1 0.50515700 0.23483200 0.62485600 1 O O21 1 0.00515700 0.26516800 0.37514400 1 O O22 1 0.49484300 0.76516800 0.37514400 1 O O23 1 0.99484300 0.73483200 0.62485600 1 O O24 1 0.33302700 0.29593900 0.87151100 1 O O25 1 0.83302700 0.20406100 0.12848900 1 O O26 1 0.66697300 0.70406100 0.12848900 1 O O27 1 0.16697300 0.79593900 0.87151100 1 O O28 1 0.49830500 0.20926800 0.12094400 1 O O29 1 0.99830500 0.29073200 0.87905600 1 O O30 1 0.50169500 0.79073200 0.87905600 1 O O31 1 0.00169500 0.70926800 0.12094400 1 O O32 1 0.26221100 0.48074600 0.10555800 1 O O33 1 0.76221100 0.01925400 0.89444200 1 O O34 1 0.73778900 0.51925400 0.89444200 1 O O35 1 0.23778900 0.98074600 0.10555800 1 O O36 1 0.66422900 0.27901300 0.37013800 1 O O37 1 0.16422900 0.22098700 0.62986200 1 O O38 1 0.33577100 0.72098700 0.62986200 1 O O39 1 0.83577100 0.77901300 0.37013800 1 " 18347,mp-18347,False,0.0,-1.0045389369999995,2000,"# generated using pymatgen data_KAlTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46451842 _cell_length_b 8.46451842 _cell_length_c 16.82087453 _cell_angle_alpha 82.76304097 _cell_angle_beta 82.76304097 _cell_angle_gamma 89.95956483 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAlTe2 _chemical_formula_sum 'K8 Al8 Te16' _cell_volume 1185.91708853 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.22091500 0.84902500 0.10898900 1 K K1 1 0.84902500 0.22091500 0.60898900 1 K K2 1 0.77908500 0.15097500 0.89101100 1 K K3 1 0.22072000 0.34584000 0.11768500 1 K K4 1 0.65416000 0.77928000 0.38231500 1 K K5 1 0.77928000 0.65416000 0.88231500 1 K K6 1 0.15097500 0.77908500 0.39101100 1 K K7 1 0.34584000 0.22072000 0.61768500 1 Al Al8 1 0.91217800 0.29018100 0.33811600 1 Al Al9 1 0.08782200 0.70981900 0.66188400 1 Al Al10 1 0.29018100 0.91217800 0.83811600 1 Al Al11 1 0.70939800 0.58147500 0.16260400 1 Al Al12 1 0.41852500 0.29060200 0.33739600 1 Al Al13 1 0.29060200 0.41852500 0.83739600 1 Al Al14 1 0.58147500 0.70939800 0.66260400 1 Al Al15 1 0.70981900 0.08782200 0.16188400 1 Te Te16 1 0.35988200 0.73489800 0.56406700 1 Te Te17 1 0.26510200 0.64011800 0.93593300 1 Te Te18 1 0.64011800 0.26510200 0.43593300 1 Te Te19 1 0.73489800 0.35988200 0.06406700 1 Te Te20 1 0.57166100 0.94650900 0.75052900 1 Te Te21 1 0.05349100 0.42833900 0.74947100 1 Te Te22 1 0.42833900 0.05349100 0.24947100 1 Te Te23 1 0.94650900 0.57166100 0.25052900 1 Te Te24 1 0.26568100 0.14224800 0.93301900 1 Te Te25 1 0.85775200 0.73431900 0.56698100 1 Te Te26 1 0.73431900 0.85775200 0.06698100 1 Te Te27 1 0.14224800 0.26568100 0.43301900 1 Te Te28 1 0.05324200 0.94675800 0.75000000 1 Te Te29 1 0.94675800 0.05324200 0.25000000 1 Te Te30 1 0.57233900 0.42766100 0.75000000 1 Te Te31 1 0.42766100 0.57233900 0.25000000 1 " 6933,mp-6933,False,0.08971384999999898,-0.388461636465518,2000,"# generated using pymatgen data_MnN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.92557370 _cell_length_b 2.92557370 _cell_length_c 2.92557370 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnN _chemical_formula_sum 'Mn1 N1' _cell_volume 17.70590503 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 N N1 1 0.50000000 0.50000000 0.50000000 1 " 18335,mp-18335,False,0.0,-1.3865715913020833,2000,"# generated using pymatgen data_Ba2Ge2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.24914400 _cell_length_b 9.40398000 _cell_length_c 12.84994100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ge2Se5 _chemical_formula_sum 'Ba8 Ge8 Se20' _cell_volume 1117.67200098 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.49597300 0.87653800 0.17819300 1 Ba Ba1 1 0.50402700 0.37653800 0.32180700 1 Ba Ba2 1 0.99597300 0.12346200 0.82180700 1 Ba Ba3 1 0.00402700 0.62346200 0.67819300 1 Ba Ba4 1 0.50402700 0.12346200 0.82180700 1 Ba Ba5 1 0.49597300 0.62346200 0.67819300 1 Ba Ba6 1 0.00402700 0.87653800 0.17819300 1 Ba Ba7 1 0.99597300 0.37653800 0.32180700 1 Ge Ge8 1 0.75000000 0.97428100 0.53621900 1 Ge Ge9 1 0.25000000 0.02571900 0.46378100 1 Ge Ge10 1 0.75000000 0.52571900 0.03621900 1 Ge Ge11 1 0.25000000 0.47428100 0.96378100 1 Ge Ge12 1 0.25000000 0.81662700 0.90381000 1 Ge Ge13 1 0.75000000 0.31662700 0.59619000 1 Ge Ge14 1 0.75000000 0.18337300 0.09619000 1 Ge Ge15 1 0.25000000 0.68337300 0.40381000 1 Se Se16 1 0.25000000 0.11785000 0.28281400 1 Se Se17 1 0.75000000 0.61785000 0.21718600 1 Se Se18 1 0.75000000 0.88215000 0.71718600 1 Se Se19 1 0.25000000 0.38215000 0.78281400 1 Se Se20 1 0.75000000 0.52454000 0.49374300 1 Se Se21 1 0.75000000 0.97546000 0.99374300 1 Se Se22 1 0.25000000 0.02454000 0.00625700 1 Se Se23 1 0.25000000 0.47546000 0.50625700 1 Se Se24 1 0.25000000 0.61574300 0.22458600 1 Se Se25 1 0.75000000 0.11574300 0.27541400 1 Se Se26 1 0.75000000 0.38425700 0.77541400 1 Se Se27 1 0.25000000 0.88425700 0.72458600 1 Se Se28 1 0.04291300 0.82746200 0.44175500 1 Se Se29 1 0.95708700 0.32746200 0.05824500 1 Se Se30 1 0.54291300 0.17253800 0.55824500 1 Se Se31 1 0.45708700 0.67253800 0.94175500 1 Se Se32 1 0.95708700 0.17253800 0.55824500 1 Se Se33 1 0.04291300 0.67253800 0.94175500 1 Se Se34 1 0.45708700 0.82746200 0.44175500 1 Se Se35 1 0.54291300 0.32746200 0.05824500 1 " 18330,mp-18330,False,0.0,-2.406508248181818,2000,"# generated using pymatgen data_Sr3ZnRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74637815 _cell_length_b 6.74637815 _cell_length_c 6.74637791 _cell_angle_alpha 91.93305495 _cell_angle_beta 91.93305495 _cell_angle_gamma 91.93306362 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3ZnRhO6 _chemical_formula_sum 'Sr6 Zn2 Rh2 O12' _cell_volume 306.51575208 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.61435000 0.25000000 0.88565000 1 Sr Sr1 1 0.88565000 0.61435000 0.25000000 1 Sr Sr2 1 0.75000000 0.11435000 0.38565000 1 Sr Sr3 1 0.38565000 0.75000000 0.11435000 1 Sr Sr4 1 0.11435000 0.38565000 0.75000000 1 Sr Sr5 1 0.25000000 0.88565000 0.61435000 1 Zn Zn6 1 0.25000000 0.25000000 0.25000000 1 Zn Zn7 1 0.75000000 0.75000000 0.75000000 1 Rh Rh8 1 0.00000000 0.00000000 0.00000000 1 Rh Rh9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.59237600 0.78567500 0.45923200 1 O O11 1 0.45923200 0.59237600 0.78567500 1 O O12 1 0.78567500 0.45923200 0.59237600 1 O O13 1 0.90762400 0.04076800 0.71432500 1 O O14 1 0.71432500 0.90762400 0.04076800 1 O O15 1 0.04076800 0.71432500 0.90762400 1 O O16 1 0.40762400 0.21432500 0.54076800 1 O O17 1 0.54076800 0.40762400 0.21432500 1 O O18 1 0.21432500 0.54076800 0.40762400 1 O O19 1 0.09237600 0.95923200 0.28567500 1 O O20 1 0.95923200 0.28567500 0.09237600 1 O O21 1 0.28567500 0.09237600 0.95923200 1 " 18926,mp-18926,False,0.02340606010416657,-2.8237114133333336,2000,"# generated using pymatgen data_La3Ni2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.53621661 _cell_length_b 10.53621661 _cell_length_c 5.45708800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.14156904 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Ni2O7 _chemical_formula_sum 'La6 Ni4 O14' _cell_volume 310.72683905 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.58342900 0.94401300 0.25000000 1 La La1 1 0.41657100 0.05598700 0.75000000 1 La La2 1 0.94401300 0.58342900 0.25000000 1 La La3 1 0.05598700 0.41657100 0.75000000 1 La La4 1 0.75062600 0.75062600 0.25000000 1 La La5 1 0.24937400 0.24937400 0.75000000 1 Ni Ni6 1 0.35040800 0.15550800 0.25000000 1 Ni Ni7 1 0.64959200 0.84449200 0.75000000 1 Ni Ni8 1 0.15550800 0.35040800 0.25000000 1 Ni Ni9 1 0.84449200 0.64959200 0.75000000 1 O O10 1 0.08538200 0.91461800 0.00000000 1 O O11 1 0.91461800 0.08538200 0.50000000 1 O O12 1 0.91461800 0.08538200 0.00000000 1 O O13 1 0.08538200 0.91461800 0.50000000 1 O O14 1 0.61173000 0.38827000 0.50000000 1 O O15 1 0.38827000 0.61173000 0.00000000 1 O O16 1 0.38827000 0.61173000 0.50000000 1 O O17 1 0.61173000 0.38827000 0.00000000 1 O O18 1 0.39702300 0.98734600 0.25000000 1 O O19 1 0.60297700 0.01265400 0.75000000 1 O O20 1 0.67361500 0.67361500 0.75000000 1 O O21 1 0.32638500 0.32638500 0.25000000 1 O O22 1 0.01265400 0.60297700 0.75000000 1 O O23 1 0.98734600 0.39702300 0.25000000 1 " 1197049,mp-1197049,False,0.296614803590197,-0.6607945602500002,2000,"# generated using pymatgen data_CdH8C2S2(NO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45374200 _cell_length_b 12.24888900 _cell_length_c 11.56724432 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.95015507 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH8C2S2(NO)6 _chemical_formula_sum 'Cd2 H16 C4 S4 N12 O12' _cell_volume 621.54069925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.00000000 1 Cd Cd1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.99445700 0.27918000 0.32716800 1 H H3 1 0.99445700 0.22082000 0.82716800 1 H H4 1 0.00554300 0.72082000 0.67283200 1 H H5 1 0.00554300 0.77918000 0.17283200 1 H H6 1 0.15171300 0.31144400 0.20172800 1 H H7 1 0.15171300 0.18855600 0.70172800 1 H H8 1 0.84828700 0.68855600 0.79827200 1 H H9 1 0.84828700 0.81144400 0.29827200 1 H H10 1 0.74023900 0.41420300 0.41636100 1 H H11 1 0.74023900 0.08579700 0.91636100 1 H H12 1 0.25976100 0.58579700 0.58363900 1 H H13 1 0.25976100 0.91420300 0.08363900 1 H H14 1 0.69858600 0.54444100 0.35399600 1 H H15 1 0.69858600 0.95555900 0.85399600 1 H H16 1 0.30141400 0.45555900 0.64600400 1 H H17 1 0.30141400 0.04444100 0.14600400 1 C C18 1 0.92167000 0.43558200 0.26563800 1 C C19 1 0.92167000 0.06441800 0.76563800 1 C C20 1 0.07833000 0.56441800 0.73436200 1 C C21 1 0.07833000 0.93558200 0.23436200 1 S S22 1 0.96970200 0.52941300 0.15652500 1 S S23 1 0.96970200 0.97058700 0.65652500 1 S S24 1 0.03029800 0.47058700 0.84347500 1 S S25 1 0.03029800 0.02941300 0.34347500 1 N N26 1 0.03520000 0.33482900 0.26604000 1 N N27 1 0.03520000 0.16517100 0.76604000 1 N N28 1 0.96480000 0.66517100 0.73396000 1 N N29 1 0.96480000 0.83482900 0.23396000 1 N N30 1 0.77861600 0.46683200 0.35148500 1 N N31 1 0.77861600 0.03316800 0.85148500 1 N N32 1 0.22138400 0.53316800 0.64851500 1 N N33 1 0.22138400 0.96683200 0.14851500 1 N N34 1 0.54367800 0.24970200 0.02704100 1 N N35 1 0.54367800 0.25029800 0.52704100 1 N N36 1 0.45632200 0.75029800 0.97295900 1 N N37 1 0.45632200 0.74970200 0.47295900 1 O O38 1 0.69417900 0.28489100 0.95182600 1 O O39 1 0.69417900 0.21510900 0.45182600 1 O O40 1 0.30582100 0.71510900 0.04817400 1 O O41 1 0.30582100 0.78489100 0.54817400 1 O O42 1 0.39799900 0.31854400 0.08033100 1 O O43 1 0.39799900 0.18145600 0.58033100 1 O O44 1 0.60200100 0.68145600 0.91966900 1 O O45 1 0.60200100 0.81854400 0.41966900 1 O O46 1 0.53365000 0.14925600 0.04953000 1 O O47 1 0.53365000 0.35074400 0.54953000 1 O O48 1 0.46635000 0.85074400 0.95047000 1 O O49 1 0.46635000 0.64925600 0.45047000 1 " 8377,mp-8377,False,0.011329356250000977,-1.483374947499999,2000,"# generated using pymatgen data_TeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47124700 _cell_length_b 5.10885300 _cell_length_c 8.79800300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeO2 _chemical_formula_sum 'Te4 O8' _cell_volume 200.97228676 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.38208000 0.04133000 0.60328300 1 Te Te1 1 0.88208000 0.45867000 0.39671700 1 Te Te2 1 0.61792000 0.54133000 0.89671700 1 Te Te3 1 0.11792000 0.95867000 0.10328300 1 O O4 1 0.78055000 0.14144300 0.53988700 1 O O5 1 0.28055000 0.35855700 0.46011300 1 O O6 1 0.21945000 0.64144300 0.96011300 1 O O7 1 0.71945000 0.85855700 0.03988700 1 O O8 1 0.16192100 0.75902200 0.28162100 1 O O9 1 0.66192100 0.74097800 0.71837900 1 O O10 1 0.83807900 0.25902200 0.21837900 1 O O11 1 0.33807900 0.24097800 0.78162100 1 " 1195875,mp-1195875,False,0.0,-0.3734230240624994,2000,"# generated using pymatgen data_EuSn3Sb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46424200 _cell_length_b 10.05762800 _cell_length_c 22.94427800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuSn3Sb4 _chemical_formula_sum 'Eu4 Sn12 Sb16' _cell_volume 1030.19086251 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.06078500 0.87092000 1 Eu Eu1 1 0.25000000 0.56078500 0.62908000 1 Eu Eu2 1 0.75000000 0.93921500 0.12908000 1 Eu Eu3 1 0.75000000 0.43921500 0.37092000 1 Sn Sn4 1 0.25000000 0.27887700 0.75017500 1 Sn Sn5 1 0.25000000 0.77887700 0.74982500 1 Sn Sn6 1 0.75000000 0.72112300 0.24982500 1 Sn Sn7 1 0.75000000 0.22112300 0.25017500 1 Sn Sn8 1 0.25000000 0.35107700 0.98827700 1 Sn Sn9 1 0.25000000 0.85107700 0.51172300 1 Sn Sn10 1 0.75000000 0.64892300 0.01172300 1 Sn Sn11 1 0.75000000 0.14892300 0.48827700 1 Sn Sn12 1 0.25000000 0.45418200 0.14964400 1 Sn Sn13 1 0.25000000 0.95418200 0.35035600 1 Sn Sn14 1 0.75000000 0.54581800 0.85035600 1 Sn Sn15 1 0.75000000 0.04581800 0.64964400 1 Sb Sb16 1 0.25000000 0.03064900 0.22989500 1 Sb Sb17 1 0.25000000 0.53064900 0.27010500 1 Sb Sb18 1 0.75000000 0.96935100 0.77010500 1 Sb Sb19 1 0.75000000 0.46935100 0.72989500 1 Sb Sb20 1 0.25000000 0.20787700 0.40613200 1 Sb Sb21 1 0.25000000 0.70787700 0.09386800 1 Sb Sb22 1 0.75000000 0.79212300 0.59386800 1 Sb Sb23 1 0.75000000 0.29212300 0.90613200 1 Sb Sb24 1 0.25000000 0.21591600 0.62278500 1 Sb Sb25 1 0.25000000 0.71591600 0.87721500 1 Sb Sb26 1 0.75000000 0.78408400 0.37721500 1 Sb Sb27 1 0.75000000 0.28408400 0.12278500 1 Sb Sb28 1 0.25000000 0.56957800 0.47012500 1 Sb Sb29 1 0.25000000 0.06957800 0.02987500 1 Sb Sb30 1 0.75000000 0.43042200 0.52987500 1 Sb Sb31 1 0.75000000 0.93042200 0.97012500 1 " 1079181,mp-1079181,False,0.0,-2.442211954166667,2000,"# generated using pymatgen data_LiOsF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51106691 _cell_length_b 5.51106691 _cell_length_c 5.51106695 _cell_angle_alpha 55.73027048 _cell_angle_beta 55.73027048 _cell_angle_gamma 55.73026290 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiOsF6 _chemical_formula_sum 'Li1 Os1 F6' _cell_volume 106.63490821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Os Os1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.36483400 0.11291500 0.76118000 1 F F3 1 0.76118000 0.36483400 0.11291500 1 F F4 1 0.11291500 0.76118000 0.36483400 1 F F5 1 0.63516600 0.88708500 0.23882000 1 F F6 1 0.23882000 0.63516600 0.88708500 1 F F7 1 0.88708500 0.23882000 0.63516600 1 " 1204427,mp-1204427,False,0.007973425142856705,-0.6582077085535705,2000,"# generated using pymatgen data_Cu2Bi8Pb6S19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.87345770 _cell_length_b 13.87345770 _cell_length_c 20.74335478 _cell_angle_alpha 49.76109996 _cell_angle_beta 49.76109996 _cell_angle_gamma 17.49509140 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Bi8Pb6S19 _chemical_formula_sum 'Cu2 Bi8 Pb6 S19' _cell_volume 908.42071042 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.45032600 0.45032600 0.08896200 1 Cu Cu1 1 0.54967400 0.54967400 0.91103800 1 Bi Bi2 1 0.83688200 0.83688200 0.46100500 1 Bi Bi3 1 0.16311800 0.16311800 0.53899500 1 Bi Bi4 1 0.80112800 0.80112800 0.29253200 1 Bi Bi5 1 0.19887200 0.19887200 0.70746800 1 Bi Bi6 1 0.85577300 0.85577300 0.04223500 1 Bi Bi7 1 0.14422700 0.14422700 0.95776500 1 Bi Bi8 1 0.67541600 0.67541600 0.10455300 1 Bi Bi9 1 0.32458400 0.32458400 0.89544700 1 Pb Pb10 1 0.46721200 0.46721200 0.22316200 1 Pb Pb11 1 0.53278800 0.53278800 0.77683800 1 Pb Pb12 1 0.49143400 0.49143400 0.40747100 1 Pb Pb13 1 0.50856600 0.50856600 0.59252900 1 Pb Pb14 1 0.14492400 0.14492400 0.34544000 1 Pb Pb15 1 0.85507600 0.85507600 0.65456000 1 S S16 1 0.00000000 0.00000000 0.50000000 1 S S17 1 0.28611200 0.28611200 0.22624400 1 S S18 1 0.71388800 0.71388800 0.77375600 1 S S19 1 0.65683100 0.65683100 0.45598900 1 S S20 1 0.34316900 0.34316900 0.54401100 1 S S21 1 0.92712500 0.92712500 0.16100000 1 S S22 1 0.07287500 0.07287500 0.83900000 1 S S23 1 0.56475300 0.56475300 0.00707300 1 S S24 1 0.43524700 0.43524700 0.99292700 1 S S25 1 0.32585500 0.32585500 0.37489100 1 S S26 1 0.67414500 0.67414500 0.62510900 1 S S27 1 0.09989700 0.09989700 0.11470600 1 S S28 1 0.90010300 0.90010300 0.88529400 1 S S29 1 0.96119800 0.96119800 0.33447600 1 S S30 1 0.03880200 0.03880200 0.66552400 1 S S31 1 0.62831000 0.62831000 0.27349100 1 S S32 1 0.37169000 0.37169000 0.72650900 1 S S33 1 0.26019700 0.26019700 0.06859500 1 S S34 1 0.73980300 0.73980300 0.93140500 1 " 1272846,mp-1272846,False,0.004620416999999932,-2.2239011655000005,2000,"# generated using pymatgen data_CaFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37098506 _cell_length_b 5.50277701 _cell_length_c 7.66960104 _cell_angle_alpha 89.99956389 _cell_angle_beta 88.82901138 _cell_angle_gamma 90.00498281 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeO3 _chemical_formula_sum 'Ca4 Fe4 O12' _cell_volume 226.63027305 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.51111100 0.54943600 0.75149000 1 Ca Ca1 1 0.48888700 0.45055700 0.24851500 1 Ca Ca2 1 0.98908200 0.04937500 0.74849400 1 Ca Ca3 1 0.01091600 0.95062200 0.25150800 1 Fe Fe4 1 0.99999800 0.50000500 0.99998900 1 Fe Fe5 1 0.00001500 0.50000000 0.49999500 1 Fe Fe6 1 0.49998900 0.00002100 0.49999400 1 Fe Fe7 1 0.50001200 0.99999100 0.00000100 1 O O8 1 0.42493100 0.98472700 0.74474900 1 O O9 1 0.92499200 0.51535300 0.24479800 1 O O10 1 0.07500200 0.48464900 0.75520600 1 O O11 1 0.57506800 0.01527100 0.25524900 1 O O12 1 0.21346800 0.19935400 0.04160900 1 O O13 1 0.20099900 0.21098300 0.45945800 1 O O14 1 0.70116600 0.28925300 0.95957000 1 O O15 1 0.79900900 0.78901600 0.54054500 1 O O16 1 0.28623300 0.69907300 0.45841400 1 O O17 1 0.78653100 0.80064200 0.95839300 1 O O18 1 0.71376100 0.30092400 0.54158600 1 O O19 1 0.29883000 0.71074800 0.04043400 1 " 18112,mp-18112,False,0.0,-1.326034678894676,2000,"# generated using pymatgen data_Sr2Ge2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.46774500 _cell_length_b 8.60553000 _cell_length_c 12.24798937 _cell_angle_alpha 49.43061813 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Ge2Se5 _chemical_formula_sum 'Sr8 Ge8 Se20' _cell_volume 998.21969312 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.19872800 0.53524500 0.52404000 1 Sr Sr1 1 0.69872800 0.46475500 0.97596000 1 Sr Sr2 1 0.80127200 0.46475500 0.47596000 1 Sr Sr3 1 0.30127200 0.53524500 0.02404000 1 Sr Sr4 1 0.33795300 0.01164200 0.53289000 1 Sr Sr5 1 0.83795300 0.98835800 0.96711000 1 Sr Sr6 1 0.66204700 0.98835800 0.46711000 1 Sr Sr7 1 0.16204700 0.01164200 0.03289000 1 Ge Ge8 1 0.98091100 0.51536900 0.18740400 1 Ge Ge9 1 0.01908900 0.48463100 0.81259600 1 Ge Ge10 1 0.51908900 0.51536900 0.68740400 1 Ge Ge11 1 0.48091100 0.48463100 0.31259600 1 Ge Ge12 1 0.44970700 0.15868000 0.83601400 1 Ge Ge13 1 0.94970700 0.84132000 0.66398600 1 Ge Ge14 1 0.55029300 0.84132000 0.16398600 1 Ge Ge15 1 0.05029300 0.15868000 0.33601400 1 Se Se16 1 0.40959200 0.09674000 0.06016500 1 Se Se17 1 0.90959200 0.90326000 0.43983500 1 Se Se18 1 0.59040800 0.90326000 0.93983500 1 Se Se19 1 0.09040800 0.09674000 0.56016500 1 Se Se20 1 0.20561600 0.06274100 0.28033400 1 Se Se21 1 0.29438400 0.06274100 0.78033400 1 Se Se22 1 0.70561600 0.93725900 0.21966600 1 Se Se23 1 0.79438400 0.93725900 0.71966600 1 Se Se24 1 0.44163400 0.74937400 0.45729200 1 Se Se25 1 0.94163400 0.25062600 0.04270800 1 Se Se26 1 0.55836600 0.25062600 0.54270800 1 Se Se27 1 0.05836600 0.74937400 0.95729200 1 Se Se28 1 0.50895600 0.32554900 0.21165400 1 Se Se29 1 0.00895600 0.67445100 0.28834600 1 Se Se30 1 0.49104400 0.67445100 0.78834600 1 Se Se31 1 0.99104400 0.32554900 0.71165400 1 Se Se32 1 0.21190300 0.51508300 0.79690600 1 Se Se33 1 0.71190300 0.48491700 0.70309400 1 Se Se34 1 0.78809700 0.48491700 0.20309400 1 Se Se35 1 0.28809700 0.51508300 0.29690600 1 " 18857,mp-18857,False,0.0010980664166666543,-2.5320771713333334,2000,"# generated using pymatgen data_Sr2FeMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64366096 _cell_length_b 5.64366096 _cell_length_c 5.64366096 _cell_angle_alpha 119.46693800 _cell_angle_beta 119.46693800 _cell_angle_gamma 90.92579713 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeMoO6 _chemical_formula_sum 'Sr2 Fe1 Mo1 O6' _cell_volume 128.11251786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.75000000 0.50000000 1 Sr Sr1 1 0.75000000 0.25000000 0.50000000 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.25647300 0.25647300 0.00000000 1 O O5 1 0.74352700 0.74352700 0.00000000 1 O O6 1 0.77706000 0.27536900 0.05242900 1 O O7 1 0.22294000 0.72463100 0.94757100 1 O O8 1 0.27536900 0.22294000 0.49830900 1 O O9 1 0.72463100 0.77706000 0.50169100 1 " 18610,mp-18610,False,0.0,-3.393738974042969,2000,"# generated using pymatgen data_Sm2SiSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18135900 _cell_length_b 7.14786600 _cell_length_c 11.02454900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2SiSeO4 _chemical_formula_sum 'Sm8 Si4 Se4 O16' _cell_volume 487.10344550 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.60943000 0.25000000 0.50000000 1 Sm Sm1 1 0.60943000 0.25000000 0.00000000 1 Sm Sm2 1 0.39057000 0.75000000 0.50000000 1 Sm Sm3 1 0.39057000 0.75000000 0.00000000 1 Sm Sm4 1 0.86815800 0.53280200 0.75000000 1 Sm Sm5 1 0.86815800 0.96719800 0.25000000 1 Sm Sm6 1 0.13184200 0.03280200 0.75000000 1 Sm Sm7 1 0.13184200 0.46719800 0.25000000 1 Si Si8 1 0.11428000 0.25000000 0.50000000 1 Si Si9 1 0.88572000 0.75000000 0.50000000 1 Si Si10 1 0.88572000 0.75000000 0.00000000 1 Si Si11 1 0.11428000 0.25000000 0.00000000 1 Se Se12 1 0.57270200 0.87850300 0.75000000 1 Se Se13 1 0.57270200 0.62149700 0.25000000 1 Se Se14 1 0.42729800 0.37850300 0.75000000 1 Se Se15 1 0.42729800 0.12149700 0.25000000 1 O O16 1 0.27394700 0.42752800 0.03205400 1 O O17 1 0.27394700 0.07247200 0.96794600 1 O O18 1 0.72605300 0.92752800 0.46794600 1 O O19 1 0.72605300 0.57247200 0.53205400 1 O O20 1 0.72605300 0.57247200 0.96794600 1 O O21 1 0.72605300 0.92752800 0.03205400 1 O O22 1 0.27394700 0.07247200 0.53205400 1 O O23 1 0.27394700 0.42752800 0.46794600 1 O O24 1 0.04898600 0.73632000 0.11877300 1 O O25 1 0.04898600 0.73632000 0.38122700 1 O O26 1 0.95101400 0.23632000 0.38122700 1 O O27 1 0.95101400 0.26368000 0.61877300 1 O O28 1 0.95101400 0.26368000 0.88122700 1 O O29 1 0.95101400 0.23632000 0.11877300 1 O O30 1 0.04898600 0.76368000 0.61877300 1 O O31 1 0.04898600 0.76368000 0.88122700 1 " 6491,mp-6491,False,0.005231326874999276,-2.5500184285225096,2000,"# generated using pymatgen data_Na2ZnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83377800 _cell_length_b 7.83377800 _cell_length_c 10.42038200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZnP2O7 _chemical_formula_sum 'Na8 Zn4 P8 O28' _cell_volume 639.47881279 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.80607800 0.19392200 0.50000000 1 Na Na1 1 0.64592900 0.64592900 0.50000000 1 Na Na2 1 0.14592900 0.85407100 0.00000000 1 Na Na3 1 0.19392200 0.80607800 0.50000000 1 Na Na4 1 0.85407100 0.14592900 0.00000000 1 Na Na5 1 0.69392200 0.69392200 0.00000000 1 Na Na6 1 0.30607800 0.30607800 0.00000000 1 Na Na7 1 0.35407100 0.35407100 0.50000000 1 Zn Zn8 1 0.50000000 0.00000000 0.25000000 1 Zn Zn9 1 0.00000000 0.50000000 0.25000000 1 Zn Zn10 1 0.00000000 0.50000000 0.75000000 1 Zn Zn11 1 0.50000000 0.00000000 0.75000000 1 P P12 1 0.36191000 0.63809000 0.78867800 1 P P13 1 0.63809000 0.36191000 0.78867800 1 P P14 1 0.86191000 0.86191000 0.71132200 1 P P15 1 0.36191000 0.63809000 0.21132200 1 P P16 1 0.86191000 0.86191000 0.28867800 1 P P17 1 0.13809000 0.13809000 0.71132200 1 P P18 1 0.13809000 0.13809000 0.28867800 1 P P19 1 0.63809000 0.36191000 0.21132200 1 O O20 1 0.08045600 0.30602900 0.35319000 1 O O21 1 0.91954400 0.69397100 0.35319000 1 O O22 1 0.30602900 0.08045600 0.64681000 1 O O23 1 0.80602900 0.41954400 0.85319000 1 O O24 1 0.19397100 0.58045600 0.85319000 1 O O25 1 0.41954400 0.80602900 0.14681000 1 O O26 1 0.58045600 0.19397100 0.14681000 1 O O27 1 0.69397100 0.91954400 0.64681000 1 O O28 1 0.91954400 0.69397100 0.64681000 1 O O29 1 0.08045600 0.30602900 0.64681000 1 O O30 1 0.69397100 0.91954400 0.35319000 1 O O31 1 0.19397100 0.58045600 0.14681000 1 O O32 1 0.80602900 0.41954400 0.14681000 1 O O33 1 0.58045600 0.19397100 0.85319000 1 O O34 1 0.41954400 0.80602900 0.85319000 1 O O35 1 0.30602900 0.08045600 0.35319000 1 O O36 1 0.86350400 0.86350400 0.85651900 1 O O37 1 0.13649600 0.13649600 0.85651900 1 O O38 1 0.86350400 0.86350400 0.14348100 1 O O39 1 0.36350400 0.63649600 0.35651900 1 O O40 1 0.00000000 0.00000000 0.34540600 1 O O41 1 0.50000000 0.50000000 0.84540600 1 O O42 1 0.50000000 0.50000000 0.15459400 1 O O43 1 0.00000000 0.00000000 0.65459400 1 O O44 1 0.13649600 0.13649600 0.14348100 1 O O45 1 0.36350400 0.63649600 0.64348100 1 O O46 1 0.63649600 0.36350400 0.64348100 1 O O47 1 0.63649600 0.36350400 0.35651900 1 " 1198127,mp-1198127,False,0.07950422897916187,-2.5671034957291665,2000,"# generated using pymatgen data_SbP2AuF12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48610100 _cell_length_b 9.12457800 _cell_length_c 8.56686069 _cell_angle_alpha 90.00000000 _cell_angle_beta 119.75861538 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbP2AuF12 _chemical_formula_sum 'Sb2 P4 Au2 F24' _cell_volume 575.87012275 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.50000000 0.50000000 1 Sb Sb1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.69017400 0.02662900 0.34687100 1 P P3 1 0.30982600 0.52662900 0.15312900 1 P P4 1 0.30982600 0.97337100 0.65312900 1 P P5 1 0.69017400 0.47337100 0.84687100 1 Au Au6 1 0.00000000 0.00000000 0.50000000 1 Au Au7 1 0.00000000 0.50000000 0.00000000 1 F F8 1 0.16437700 0.42108600 0.73345900 1 F F9 1 0.83562300 0.92108600 0.76654100 1 F F10 1 0.83562300 0.57891400 0.26654100 1 F F11 1 0.16437700 0.07891400 0.23345900 1 F F12 1 0.14006700 0.41045300 0.40529900 1 F F13 1 0.85993300 0.91045300 0.09470100 1 F F14 1 0.85993300 0.58954700 0.59470100 1 F F15 1 0.14006700 0.08954700 0.90529900 1 F F16 1 0.14813900 0.67355400 0.55970600 1 F F17 1 0.85186100 0.17355400 0.94029400 1 F F18 1 0.85186100 0.32644600 0.44029400 1 F F19 1 0.14813900 0.82644600 0.05970600 1 F F20 1 0.60211800 0.11444700 0.43882000 1 F F21 1 0.39788200 0.61444700 0.06118000 1 F F22 1 0.39788200 0.88555300 0.56118000 1 F F23 1 0.60211800 0.38555300 0.93882000 1 F F24 1 0.60520800 0.10195000 0.15972800 1 F F25 1 0.39479200 0.60195000 0.34027200 1 F F26 1 0.39479200 0.89805000 0.84027200 1 F F27 1 0.60520800 0.39805000 0.65972800 1 F F28 1 0.58098500 0.88115600 0.29896700 1 F F29 1 0.41901500 0.38115600 0.20103300 1 F F30 1 0.41901500 0.11884400 0.70103300 1 F F31 1 0.58098500 0.61884400 0.79896700 1 " 7123,mp-7123,False,0.0,-0.6445033048729165,2000,"# generated using pymatgen data_KSb(PSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20808100 _cell_length_b 7.04295000 _cell_length_c 10.35529926 _cell_angle_alpha 88.33248624 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSb(PSe3)2 _chemical_formula_sum 'K2 Sb2 P4 Se12' _cell_volume 598.37706474 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66296300 0.19277100 0.99171300 1 K K1 1 0.16296300 0.80722900 0.00828700 1 Sb Sb2 1 0.94714800 0.31355400 0.51437300 1 Sb Sb3 1 0.44714800 0.68644600 0.48562700 1 P P4 1 0.15238000 0.29169200 0.79827400 1 P P5 1 0.65238000 0.70830800 0.20172600 1 P P6 1 0.86087500 0.80729600 0.32953600 1 P P7 1 0.36087500 0.19270400 0.67046400 1 Se Se8 1 0.05537000 0.58491100 0.32847600 1 Se Se9 1 0.95941900 0.08140600 0.76629400 1 Se Se10 1 0.55537000 0.41508900 0.67152400 1 Se Se11 1 0.24057600 0.32360200 0.99154000 1 Se Se12 1 0.57746700 0.44367300 0.31216300 1 Se Se13 1 0.07746700 0.55632700 0.68783700 1 Se Se14 1 0.74240500 0.84055900 0.52620200 1 Se Se15 1 0.24240500 0.15944100 0.47379800 1 Se Se16 1 0.45319800 0.92212500 0.74960600 1 Se Se17 1 0.95319800 0.07787500 0.25039400 1 Se Se18 1 0.74057600 0.67639800 0.00846000 1 Se Se19 1 0.45941900 0.91859400 0.23370600 1 " 19022,mp-19022,False,0.0,-1.6341992201341,2000,"# generated using pymatgen data_Na4FeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82861800 _cell_length_b 5.82906285 _cell_length_c 8.37229876 _cell_angle_alpha 87.83341323 _cell_angle_beta 108.17909376 _cell_angle_gamma 110.78068798 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4FeO4 _chemical_formula_sum 'Na8 Fe2 O8' _cell_volume 251.82058516 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.41398500 0.21617200 0.37147300 1 Na Na1 1 0.58601500 0.78382800 0.62852700 1 Na Na2 1 0.79183200 0.74373800 0.01897200 1 Na Na3 1 0.20816800 0.25626200 0.98102800 1 Na Na4 1 0.95055400 0.72444900 0.43232400 1 Na Na5 1 0.04944600 0.27555100 0.56767600 1 Na Na6 1 0.75956700 0.23697200 0.16932200 1 Na Na7 1 0.24043300 0.76302800 0.83067800 1 Fe Fe8 1 0.59400400 0.27974200 0.74991000 1 Fe Fe9 1 0.40599600 0.72025800 0.25009000 1 O O10 1 0.23800800 0.89247000 0.10160800 1 O O11 1 0.76199200 0.10753000 0.89839200 1 O O12 1 0.68719100 0.97178600 0.38327900 1 O O13 1 0.31280900 0.02821400 0.61672100 1 O O14 1 0.43658300 0.47458500 0.80145300 1 O O15 1 0.56341700 0.52541500 0.19854700 1 O O16 1 0.17138300 0.50150700 0.33769500 1 O O17 1 0.82861700 0.49849300 0.66230500 1 " 2926,mp-2926,False,0.0,-0.2801691030000001,2000,"# generated using pymatgen data_Pr2MgNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54792800 _cell_length_b 7.54792800 _cell_length_c 3.90290700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2MgNi2 _chemical_formula_sum 'Pr4 Mg2 Ni4' _cell_volume 222.35336199 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.32495700 0.82495700 0.50000000 1 Pr Pr1 1 0.82495700 0.67504300 0.50000000 1 Pr Pr2 1 0.17504300 0.32495700 0.50000000 1 Pr Pr3 1 0.67504300 0.17504300 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Ni Ni6 1 0.11873700 0.61873700 0.00000000 1 Ni Ni7 1 0.61873700 0.88126300 0.00000000 1 Ni Ni8 1 0.88126300 0.38126300 0.00000000 1 Ni Ni9 1 0.38126300 0.11873700 0.00000000 1 " 17899,mp-17899,False,0.0,-2.280837626445624,2000,"# generated using pymatgen data_Mn3V2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32940400 _cell_length_b 6.75213497 _cell_length_c 8.62032100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.94971648 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3V2O8 _chemical_formula_sum 'Mn6 V4 O16' _cell_volume 325.43536052 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.11199100 0.72398200 0.25000000 1 Mn Mn1 1 0.38800900 0.27601900 0.75000000 1 Mn Mn2 1 0.61199100 0.72398200 0.25000000 1 Mn Mn3 1 0.88800900 0.27601900 0.75000000 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.00000000 0.00000000 1 V V6 1 0.88052100 0.76104200 0.61831500 1 V V7 1 0.11947900 0.23895900 0.38168400 1 V V8 1 0.61947900 0.23895900 0.11831600 1 V V9 1 0.38052100 0.76104200 0.88168400 1 O O10 1 0.10735000 0.76686000 0.50145500 1 O O11 1 0.34049100 0.23314000 0.49854400 1 O O12 1 0.39265100 0.23314000 0.00145600 1 O O13 1 0.15950900 0.76686000 0.99854400 1 O O14 1 0.89265000 0.23314000 0.49854400 1 O O15 1 0.65951100 0.76686000 0.50145500 1 O O16 1 0.60735100 0.76686000 0.99854400 1 O O17 1 0.84049000 0.23314000 0.00145600 1 O O18 1 0.49947000 0.99893900 0.74876500 1 O O19 1 0.50053000 0.00106100 0.25123600 1 O O20 1 0.25390700 0.50781400 0.77805000 1 O O21 1 0.74609300 0.49218700 0.22195000 1 O O22 1 0.24609300 0.49218700 0.27805100 1 O O23 1 0.00053100 0.00106100 0.24876400 1 O O24 1 0.99946900 0.99893900 0.75123600 1 O O25 1 0.75390700 0.50781400 0.72195000 1 " 7127,mp-7127,False,0.0,-3.2839459910000004,2000,"# generated using pymatgen data_Ba2YbTaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05625644 _cell_length_b 6.05625644 _cell_length_c 6.05625644 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2YbTaO6 _chemical_formula_sum 'Ba2 Yb1 Ta1 O6' _cell_volume 157.07163759 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Yb Yb2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76612700 0.76612700 0.23387300 1 O O5 1 0.76612700 0.23387300 0.76612700 1 O O6 1 0.23387300 0.76612700 0.23387300 1 O O7 1 0.76612700 0.23387300 0.23387300 1 O O8 1 0.23387300 0.23387300 0.76612700 1 O O9 1 0.23387300 0.76612700 0.76612700 1 " 18584,mp-18584,False,0.0078077485937484425,-3.4055834340429696,2000,"# generated using pymatgen data_Ho2SiSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04202100 _cell_length_b 6.95092600 _cell_length_c 10.82142600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2SiSeO4 _chemical_formula_sum 'Ho8 Si4 Se4 O16' _cell_volume 454.47436276 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.60940200 0.25000000 0.50000000 1 Ho Ho1 1 0.60940200 0.25000000 0.00000000 1 Ho Ho2 1 0.39059800 0.75000000 0.50000000 1 Ho Ho3 1 0.39059800 0.75000000 0.00000000 1 Ho Ho4 1 0.86587900 0.52772100 0.75000000 1 Ho Ho5 1 0.86587900 0.97227900 0.25000000 1 Ho Ho6 1 0.13412100 0.02772100 0.75000000 1 Ho Ho7 1 0.13412100 0.47227900 0.25000000 1 Si Si8 1 0.11465800 0.25000000 0.50000000 1 Si Si9 1 0.88534200 0.75000000 0.50000000 1 Si Si10 1 0.88534200 0.75000000 0.00000000 1 Si Si11 1 0.11465800 0.25000000 0.00000000 1 Se Se12 1 0.57100000 0.86809100 0.75000000 1 Se Se13 1 0.57100000 0.63190900 0.25000000 1 Se Se14 1 0.42900000 0.36809100 0.75000000 1 Se Se15 1 0.42900000 0.13190900 0.25000000 1 O O16 1 0.27840000 0.43222500 0.03143600 1 O O17 1 0.27840000 0.06777500 0.96856400 1 O O18 1 0.72160000 0.93222500 0.46856400 1 O O19 1 0.72160000 0.56777500 0.53143600 1 O O20 1 0.72160000 0.56777500 0.96856400 1 O O21 1 0.72160000 0.93222500 0.03143600 1 O O22 1 0.27840000 0.06777500 0.53143600 1 O O23 1 0.27840000 0.43222500 0.46856400 1 O O24 1 0.05245400 0.74058800 0.12101300 1 O O25 1 0.05245400 0.74058800 0.37898700 1 O O26 1 0.94754600 0.24058800 0.37898700 1 O O27 1 0.94754600 0.25941200 0.62101300 1 O O28 1 0.94754600 0.25941200 0.87898700 1 O O29 1 0.94754600 0.24058800 0.12101300 1 O O30 1 0.05245400 0.75941200 0.62101300 1 O O31 1 0.05245400 0.75941200 0.87898700 1 " 7147,mp-7147,False,0.0,-0.8714538246856068,2000,"# generated using pymatgen data_KCrP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51969274 _cell_length_b 6.51969274 _cell_length_c 6.58316208 _cell_angle_alpha 85.13346775 _cell_angle_beta 85.13346775 _cell_angle_gamma 97.08746059 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCrP2S7 _chemical_formula_sum 'K1 Cr1 P2 S7' _cell_volume 275.39907237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.90162000 0.09838000 0.50000000 1 Cr Cr1 1 0.49852800 0.50147200 0.00000000 1 P P2 1 0.35790700 0.04950100 0.92507700 1 P P3 1 0.95049900 0.64209300 0.07492300 1 S S4 1 0.02736600 0.97263400 0.00000000 1 S S5 1 0.17889200 0.52070500 0.21626400 1 S S6 1 0.36659300 0.31049600 0.72937200 1 S S7 1 0.68950400 0.63340700 0.27062800 1 S S8 1 0.84469100 0.51049500 0.82815100 1 S S9 1 0.48950500 0.15530900 0.17184900 1 S S10 1 0.47929500 0.82110800 0.78373600 1 " 1199320,mp-1199320,False,0.17959741481997948,-2.4451655225816094,2000,"# generated using pymatgen data_Na4Cr2P4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.87731600 _cell_length_b 7.86571900 _cell_length_c 10.52743636 _cell_angle_alpha 54.48099449 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4Cr2P4O15 _chemical_formula_sum 'Na8 Cr4 P8 O30' _cell_volume 665.70717980 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.34140500 0.85584600 0.68029100 1 Na Na1 1 0.15859500 0.85584600 0.18029100 1 Na Na2 1 0.65859500 0.14415400 0.31970900 1 Na Na3 1 0.84140500 0.14415400 0.81970900 1 Na Na4 1 0.53549100 0.84594300 0.21348900 1 Na Na5 1 0.96450900 0.84594300 0.71348900 1 Na Na6 1 0.46450900 0.15405700 0.78651100 1 Na Na7 1 0.03549100 0.15405700 0.28651100 1 Cr Cr8 1 0.24395000 0.36968100 0.94747100 1 Cr Cr9 1 0.25605000 0.36968100 0.44747100 1 Cr Cr10 1 0.75605000 0.63031900 0.05252900 1 Cr Cr11 1 0.74395000 0.63031900 0.55252900 1 P P12 1 0.35357600 0.12876500 0.30003800 1 P P13 1 0.14642400 0.12876500 0.80003800 1 P P14 1 0.64642400 0.87123500 0.69996200 1 P P15 1 0.85357600 0.87123500 0.19996200 1 P P16 1 0.37612800 0.58102300 0.10261100 1 P P17 1 0.12387200 0.58102300 0.60261100 1 P P18 1 0.62387200 0.41897700 0.89738900 1 P P19 1 0.87612800 0.41897700 0.39738900 1 O O20 1 0.25421700 0.14434600 0.17977200 1 O O21 1 0.24578300 0.14434600 0.67977200 1 O O22 1 0.74578300 0.85565400 0.82022800 1 O O23 1 0.75421700 0.85565400 0.32022800 1 O O24 1 0.44140400 0.34554700 0.20963400 1 O O25 1 0.05859600 0.34554700 0.70963400 1 O O26 1 0.55859600 0.65445300 0.79036600 1 O O27 1 0.94140400 0.65445300 0.29036600 1 O O28 1 0.22966400 0.12716100 0.92516200 1 O O29 1 0.27033600 0.12716100 0.42516200 1 O O30 1 0.77033600 0.87283900 0.07483800 1 O O31 1 0.72966400 0.87283900 0.57483800 1 O O32 1 0.45746000 0.95889400 0.36200800 1 O O33 1 0.04254000 0.95889400 0.86200800 1 O O34 1 0.54254000 0.04110600 0.63799200 1 O O35 1 0.95746000 0.04110600 0.13799200 1 O O36 1 0.22812300 0.58158200 0.71240300 1 O O37 1 0.27187700 0.58158200 0.21240300 1 O O38 1 0.77187700 0.41841800 0.28759700 1 O O39 1 0.72812300 0.41841800 0.78759700 1 O O40 1 0.30654300 0.60116900 0.96352500 1 O O41 1 0.19345700 0.60116900 0.46352500 1 O O42 1 0.69345700 0.39883100 0.03647500 1 O O43 1 0.80654300 0.39883100 0.53647500 1 O O44 1 0.49252500 0.73133800 0.05603300 1 O O45 1 0.00747500 0.73133800 0.55603300 1 O O46 1 0.50747500 0.26866200 0.94396700 1 O O47 1 0.99252500 0.26866200 0.44396700 1 O O48 1 0.50000000 0.50000000 0.50000000 1 O O49 1 0.00000000 0.50000000 0.00000000 1 " 18545,mp-18545,False,0.0,-1.9898029937565862,2000,"# generated using pymatgen data_CsV3(SeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19180403 _cell_length_b 7.19180403 _cell_length_c 12.29113500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000029 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsV3(SeO6)2 _chemical_formula_sum 'Cs2 V6 Se4 O24' _cell_volume 550.55195476 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66666700 0.33333300 0.47207300 1 Cs Cs1 1 0.33333300 0.66666700 0.97207300 1 V V2 1 0.87323900 0.66716100 0.79428000 1 V V3 1 0.79392300 0.12676100 0.79428000 1 V V4 1 0.66716100 0.79392300 0.29428000 1 V V5 1 0.12676100 0.33283900 0.29428000 1 V V6 1 0.33283900 0.20607700 0.79428000 1 V V7 1 0.20607700 0.87323900 0.29428000 1 Se Se8 1 0.00000000 0.00000000 0.58277000 1 Se Se9 1 0.66666700 0.33333300 0.00880800 1 Se Se10 1 0.33333300 0.66666700 0.50880800 1 Se Se11 1 0.00000000 0.00000000 0.08277000 1 O O12 1 0.24943100 0.12340400 0.32336600 1 O O13 1 0.12602700 0.24943100 0.82336600 1 O O14 1 0.12340400 0.87397300 0.82336600 1 O O15 1 0.87659600 0.12602700 0.32336600 1 O O16 1 0.87397300 0.75056900 0.32336600 1 O O17 1 0.75056900 0.87659600 0.82336600 1 O O18 1 0.45735000 0.91640700 0.27043500 1 O O19 1 0.54094300 0.45735000 0.77043500 1 O O20 1 0.91640700 0.45905700 0.77043500 1 O O21 1 0.08359300 0.54094300 0.27043500 1 O O22 1 0.45905700 0.54265000 0.27043500 1 O O23 1 0.54265000 0.08359300 0.77043500 1 O O24 1 0.79886400 0.21173300 0.95063500 1 O O25 1 0.58713100 0.79886400 0.45063500 1 O O26 1 0.21173300 0.41286900 0.45063500 1 O O27 1 0.78826700 0.58713100 0.95063500 1 O O28 1 0.41286900 0.20113600 0.95063500 1 O O29 1 0.20113600 0.78826700 0.45063500 1 O O30 1 0.87835100 0.13164800 0.64259500 1 O O31 1 0.74670300 0.87835100 0.14259500 1 O O32 1 0.13164800 0.25329700 0.14259500 1 O O33 1 0.86835200 0.74670300 0.64259500 1 O O34 1 0.25329700 0.12164900 0.64259500 1 O O35 1 0.12164900 0.86835200 0.14259500 1 " 17927,mp-17927,False,0.0,-1.782160591071429,2000,"# generated using pymatgen data_Ba(DyTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48872400 _cell_length_b 13.82218800 _cell_length_c 16.31529300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(DyTe2)2 _chemical_formula_sum 'Ba4 Dy8 Te16' _cell_volume 1012.26582693 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.26117200 0.83054600 1 Ba Ba1 1 0.25000000 0.73882800 0.16945400 1 Ba Ba2 1 0.75000000 0.76117200 0.66945400 1 Ba Ba3 1 0.25000000 0.23882800 0.33054600 1 Dy Dy4 1 0.25000000 0.08060200 0.59652900 1 Dy Dy5 1 0.75000000 0.91939800 0.40347100 1 Dy Dy6 1 0.25000000 0.58060200 0.90347100 1 Dy Dy7 1 0.75000000 0.41939800 0.09652900 1 Dy Dy8 1 0.75000000 0.94050300 0.89037800 1 Dy Dy9 1 0.25000000 0.05949700 0.10962200 1 Dy Dy10 1 0.75000000 0.44050300 0.60962200 1 Dy Dy11 1 0.25000000 0.55949700 0.39037800 1 Te Te12 1 0.25000000 0.47277500 0.21592800 1 Te Te13 1 0.75000000 0.52722500 0.78407200 1 Te Te14 1 0.25000000 0.97277500 0.28407200 1 Te Te15 1 0.75000000 0.02722500 0.71592800 1 Te Te16 1 0.25000000 0.37270600 0.97151300 1 Te Te17 1 0.75000000 0.62729400 0.02848700 1 Te Te18 1 0.25000000 0.87270600 0.52848700 1 Te Te19 1 0.75000000 0.12729400 0.47151300 1 Te Te20 1 0.25000000 0.29504600 0.66077600 1 Te Te21 1 0.75000000 0.70495400 0.33922400 1 Te Te22 1 0.25000000 0.79504600 0.83922400 1 Te Te23 1 0.75000000 0.20495400 0.16077600 1 Te Te24 1 0.75000000 0.41015200 0.42364900 1 Te Te25 1 0.25000000 0.58984800 0.57635100 1 Te Te26 1 0.75000000 0.91015200 0.07635100 1 Te Te27 1 0.25000000 0.08984800 0.92364900 1 " 1198015,mp-1198015,False,0.3492755285208302,-1.8662481754999996,2000,"# generated using pymatgen data_Sn4P3NO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.90554559 _cell_length_b 9.90554559 _cell_length_c 8.22654800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999726 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn4P3NO12 _chemical_formula_sum 'Sn8 P6 N2 O24' _cell_volume 699.04491673 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.69828800 0.59756300 0.62814500 1 Sn Sn1 1 0.40243700 0.10072500 0.62814500 1 Sn Sn2 1 0.89927500 0.30171200 0.62814500 1 Sn Sn3 1 0.30171200 0.40243700 0.12814500 1 Sn Sn4 1 0.59756300 0.89927500 0.12814500 1 Sn Sn5 1 0.10072500 0.69828800 0.12814500 1 Sn Sn6 1 0.33333300 0.66666700 0.75384900 1 Sn Sn7 1 0.66666700 0.33333300 0.25384900 1 P P8 1 0.65875200 0.92183800 0.53915500 1 P P9 1 0.07816200 0.73691400 0.53915500 1 P P10 1 0.26308600 0.34124800 0.53915500 1 P P11 1 0.34124800 0.07816200 0.03915500 1 P P12 1 0.92183800 0.26308600 0.03915500 1 P P13 1 0.73691400 0.65875200 0.03915500 1 N N14 1 0.00000000 0.00000000 0.32879400 1 N N15 1 0.00000000 0.00000000 0.82879400 1 O O16 1 0.69889400 0.79160500 0.52902700 1 O O17 1 0.20839500 0.90728900 0.52902700 1 O O18 1 0.09271100 0.30110600 0.52902700 1 O O19 1 0.30110600 0.20839500 0.02902700 1 O O20 1 0.79160500 0.09271100 0.02902700 1 O O21 1 0.90728900 0.69889400 0.02902700 1 O O22 1 0.67184700 0.66166800 0.86755000 1 O O23 1 0.33833200 0.01017900 0.86755000 1 O O24 1 0.98982100 0.32815300 0.86755000 1 O O25 1 0.32815300 0.33833200 0.36755000 1 O O26 1 0.66166800 0.98982100 0.36755000 1 O O27 1 0.01017900 0.67184700 0.36755000 1 O O28 1 0.94464600 0.71970800 0.64876100 1 O O29 1 0.28029200 0.22493800 0.64876100 1 O O30 1 0.77506200 0.05535400 0.64876100 1 O O31 1 0.05535400 0.28029200 0.14876100 1 O O32 1 0.71970800 0.77506200 0.14876100 1 O O33 1 0.22493800 0.94464600 0.14876100 1 O O34 1 0.48959500 0.85851700 0.60999500 1 O O35 1 0.14148300 0.63107800 0.60999500 1 O O36 1 0.36892200 0.51040500 0.60999500 1 O O37 1 0.51040500 0.14148300 0.10999500 1 O O38 1 0.85851700 0.36892200 0.10999500 1 O O39 1 0.63107800 0.48959500 0.10999500 1 " 18983,mp-18983,False,0.0,-2.51755786,2000,"# generated using pymatgen data_ErNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16495400 _cell_length_b 5.65932500 _cell_length_c 7.37332300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErNiO3 _chemical_formula_sum 'Er4 Ni4 O12' _cell_volume 215.52336159 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.47637200 0.41591200 0.75000000 1 Er Er1 1 0.02362800 0.91591200 0.75000000 1 Er Er2 1 0.52362800 0.58408800 0.25000000 1 Er Er3 1 0.97637200 0.08408800 0.25000000 1 Ni Ni4 1 0.00000000 0.50000000 0.00000000 1 Ni Ni5 1 0.50000000 0.00000000 0.50000000 1 Ni Ni6 1 0.00000000 0.50000000 0.50000000 1 Ni Ni7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.69561800 0.31396200 0.44607100 1 O O9 1 0.80438200 0.81396200 0.05392900 1 O O10 1 0.30438200 0.68603800 0.55392900 1 O O11 1 0.19561800 0.18603800 0.94607100 1 O O12 1 0.19561800 0.18603800 0.55392900 1 O O13 1 0.30438200 0.68603800 0.94607100 1 O O14 1 0.80438200 0.81396200 0.44607100 1 O O15 1 0.69561800 0.31396200 0.05392900 1 O O16 1 0.11199000 0.46548800 0.25000000 1 O O17 1 0.38801000 0.96548800 0.25000000 1 O O18 1 0.88801000 0.53451200 0.75000000 1 O O19 1 0.61199000 0.03451200 0.75000000 1 " 17928,mp-17928,False,0.0,-1.767834745357143,2000,"# generated using pymatgen data_Ba(ErTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46316000 _cell_length_b 13.77075600 _cell_length_c 16.22346900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(ErTe2)2 _chemical_formula_sum 'Ba4 Er8 Te16' _cell_volume 997.11204531 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.26151300 0.83015500 1 Ba Ba1 1 0.25000000 0.73848700 0.16984500 1 Ba Ba2 1 0.75000000 0.76151300 0.66984500 1 Ba Ba3 1 0.25000000 0.23848700 0.33015500 1 Er Er4 1 0.25000000 0.08081500 0.59644900 1 Er Er5 1 0.75000000 0.91918500 0.40355100 1 Er Er6 1 0.25000000 0.58081500 0.90355100 1 Er Er7 1 0.75000000 0.41918500 0.09644900 1 Er Er8 1 0.75000000 0.94151000 0.89016900 1 Er Er9 1 0.25000000 0.05849000 0.10983100 1 Er Er10 1 0.75000000 0.44151000 0.60983100 1 Er Er11 1 0.25000000 0.55849000 0.39016900 1 Te Te12 1 0.25000000 0.47222000 0.21578000 1 Te Te13 1 0.75000000 0.52778000 0.78422000 1 Te Te14 1 0.25000000 0.97222000 0.28422000 1 Te Te15 1 0.75000000 0.02778000 0.71578000 1 Te Te16 1 0.25000000 0.37376800 0.97178900 1 Te Te17 1 0.75000000 0.62623200 0.02821100 1 Te Te18 1 0.25000000 0.87376800 0.52821100 1 Te Te19 1 0.75000000 0.12623200 0.47178900 1 Te Te20 1 0.25000000 0.29557000 0.65874700 1 Te Te21 1 0.75000000 0.70443000 0.34125300 1 Te Te22 1 0.25000000 0.79557000 0.84125300 1 Te Te23 1 0.75000000 0.20443000 0.15874700 1 Te Te24 1 0.75000000 0.41022200 0.42434000 1 Te Te25 1 0.25000000 0.58977800 0.57566000 1 Te Te26 1 0.75000000 0.91022200 0.07566000 1 Te Te27 1 0.25000000 0.08977800 0.92434000 1 " 18196,mp-18196,False,0.0,-1.7574072586904765,2000,"# generated using pymatgen data_Ba(TmTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45043000 _cell_length_b 13.74530300 _cell_length_c 16.17544400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(TmTe2)2 _chemical_formula_sum 'Ba4 Tm8 Te16' _cell_volume 989.49249092 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.26156400 0.83004000 1 Ba Ba1 1 0.25000000 0.73843600 0.16996000 1 Ba Ba2 1 0.75000000 0.76156400 0.66996000 1 Ba Ba3 1 0.25000000 0.23843600 0.33004000 1 Tm Tm4 1 0.25000000 0.08090500 0.59643600 1 Tm Tm5 1 0.75000000 0.91909500 0.40356400 1 Tm Tm6 1 0.25000000 0.58090500 0.90356400 1 Tm Tm7 1 0.75000000 0.41909500 0.09643600 1 Tm Tm8 1 0.75000000 0.94185600 0.89001900 1 Tm Tm9 1 0.25000000 0.05814400 0.10998100 1 Tm Tm10 1 0.75000000 0.44185600 0.60998100 1 Tm Tm11 1 0.25000000 0.55814400 0.39001900 1 Te Te12 1 0.25000000 0.47204600 0.21569400 1 Te Te13 1 0.75000000 0.52795400 0.78430600 1 Te Te14 1 0.25000000 0.97204600 0.28430600 1 Te Te15 1 0.75000000 0.02795400 0.71569400 1 Te Te16 1 0.25000000 0.37429500 0.97184200 1 Te Te17 1 0.75000000 0.62570500 0.02815800 1 Te Te18 1 0.25000000 0.87429500 0.52815800 1 Te Te19 1 0.75000000 0.12570500 0.47184200 1 Te Te20 1 0.25000000 0.29570400 0.65786600 1 Te Te21 1 0.75000000 0.70429600 0.34213400 1 Te Te22 1 0.25000000 0.79570400 0.84213400 1 Te Te23 1 0.75000000 0.20429600 0.15786600 1 Te Te24 1 0.75000000 0.41034400 0.42463300 1 Te Te25 1 0.25000000 0.58965600 0.57536700 1 Te Te26 1 0.75000000 0.91034400 0.07536700 1 Te Te27 1 0.25000000 0.08965600 0.92463300 1 " 1198909,mp-1198909,False,0.024808353854168352,-2.4440735945486103,2000,"# generated using pymatgen data_Cd3(BO2)7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.86746468 _cell_length_b 8.86746468 _cell_length_c 8.86746418 _cell_angle_alpha 60.41885849 _cell_angle_beta 60.41885849 _cell_angle_gamma 60.41886126 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3(BO2)7 _chemical_formula_sum 'Cd6 B14 O28' _cell_volume 497.71107551 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.95149500 0.95561700 0.54605800 1 Cd Cd1 1 0.54605800 0.95149500 0.95561700 1 Cd Cd2 1 0.95561700 0.54605800 0.95149500 1 Cd Cd3 1 0.04605800 0.45561700 0.45149500 1 Cd Cd4 1 0.45149500 0.04605800 0.45561700 1 Cd Cd5 1 0.45561700 0.45149500 0.04605800 1 B B6 1 0.74608700 0.25446900 0.75021400 1 B B7 1 0.75021400 0.74608700 0.25446900 1 B B8 1 0.25446900 0.75021400 0.74608700 1 B B9 1 0.25021400 0.75446900 0.24608700 1 B B10 1 0.24608700 0.25021400 0.75446900 1 B B11 1 0.75446900 0.24608700 0.25021400 1 B B12 1 0.57107800 0.27068400 0.57129000 1 B B13 1 0.57129000 0.57107800 0.27068400 1 B B14 1 0.27068400 0.57129000 0.57107800 1 B B15 1 0.07129000 0.77068400 0.07107800 1 B B16 1 0.07107800 0.07129000 0.77068400 1 B B17 1 0.77068400 0.07107800 0.07129000 1 B B18 1 0.60323200 0.60323200 0.60323200 1 B B19 1 0.10323200 0.10323200 0.10323200 1 O O20 1 0.78320300 0.78320300 0.78320300 1 O O21 1 0.28320300 0.28320300 0.28320300 1 O O22 1 0.48563400 0.48563400 0.48563400 1 O O23 1 0.98563400 0.98563400 0.98563400 1 O O24 1 0.44589000 0.75451800 0.61829900 1 O O25 1 0.61829900 0.44589000 0.75451800 1 O O26 1 0.75451800 0.61829900 0.44589000 1 O O27 1 0.11829900 0.25451800 0.94589000 1 O O28 1 0.94589000 0.11829900 0.25451800 1 O O29 1 0.25451800 0.94589000 0.11829900 1 O O30 1 0.74066600 0.43353600 0.20625900 1 O O31 1 0.20625900 0.74066600 0.43353600 1 O O32 1 0.43353600 0.20625900 0.74066600 1 O O33 1 0.70625900 0.93353600 0.24066600 1 O O34 1 0.24066600 0.70625900 0.93353600 1 O O35 1 0.93353600 0.24066600 0.70625900 1 O O36 1 0.62416000 0.18728100 0.43586300 1 O O37 1 0.43586300 0.62416000 0.18728100 1 O O38 1 0.18728100 0.43586300 0.62416000 1 O O39 1 0.93586300 0.68728100 0.12416000 1 O O40 1 0.12416000 0.93586300 0.68728100 1 O O41 1 0.68728100 0.12416000 0.93586300 1 O O42 1 0.22073100 0.60885200 0.73628300 1 O O43 1 0.73628300 0.22073100 0.60885200 1 O O44 1 0.60885200 0.73628300 0.22073100 1 O O45 1 0.23628300 0.10885200 0.72073100 1 O O46 1 0.72073100 0.23628300 0.10885200 1 O O47 1 0.10885200 0.72073100 0.23628300 1 " 17959,mp-17959,False,0.0069848874999998145,-3.2658506800000007,2000,"# generated using pymatgen data_Nd2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47398100 _cell_length_b 8.79548200 _cell_length_c 9.97697160 _cell_angle_alpha 84.70547172 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2SiTeO4 _chemical_formula_sum 'Nd8 Si4 Te4 O16' _cell_volume 565.68273726 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.30403600 0.83676100 0.65370200 1 Nd Nd1 1 0.19596400 0.33676100 0.65370200 1 Nd Nd2 1 0.69596400 0.16323900 0.34629800 1 Nd Nd3 1 0.80403600 0.66323900 0.34629800 1 Nd Nd4 1 0.15270600 0.30485300 0.10575400 1 Nd Nd5 1 0.65270600 0.19514700 0.89424600 1 Nd Nd6 1 0.84729400 0.69514700 0.89424600 1 Nd Nd7 1 0.34729400 0.80485300 0.10575400 1 Si Si8 1 0.80928500 0.94281300 0.12544600 1 Si Si9 1 0.19071500 0.05718700 0.87455400 1 Si Si10 1 0.30928500 0.55718700 0.87455400 1 Si Si11 1 0.69071500 0.44281300 0.12544600 1 Te Te12 1 0.71349000 0.38065400 0.59091800 1 Te Te13 1 0.21349000 0.11934600 0.40908200 1 Te Te14 1 0.28651000 0.61934600 0.40908200 1 Te Te15 1 0.78651000 0.88065400 0.59091800 1 O O16 1 0.86184900 0.40810200 0.24799000 1 O O17 1 0.36184900 0.09189800 0.75201000 1 O O18 1 0.13815100 0.59189800 0.75201000 1 O O19 1 0.63815100 0.90810200 0.24799000 1 O O20 1 0.50941800 0.31610400 0.15687900 1 O O21 1 0.00941800 0.18389600 0.84312100 1 O O22 1 0.49058200 0.68389600 0.84312100 1 O O23 1 0.99058200 0.81610400 0.15687900 1 O O24 1 0.86661400 0.12403700 0.12554900 1 O O25 1 0.19428400 0.57769400 0.01929600 1 O O26 1 0.13338600 0.87596300 0.87445100 1 O O27 1 0.63338600 0.62403700 0.12554900 1 O O28 1 0.30571600 0.07769400 0.01929600 1 O O29 1 0.80571600 0.42230600 0.98070400 1 O O30 1 0.69428400 0.92230600 0.98070400 1 O O31 1 0.36661400 0.37596300 0.87445100 1 " 18542,mp-18542,False,0.0,-3.2728355675000005,2000,"# generated using pymatgen data_Nd2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35765800 _cell_length_b 7.26720600 _cell_length_c 11.30188400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2SiTeO4 _chemical_formula_sum 'Nd8 Si4 Te4 O16' _cell_volume 522.17428245 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.38792800 0.75000000 0.50000000 1 Nd Nd1 1 0.38792800 0.75000000 0.00000000 1 Nd Nd2 1 0.61207200 0.25000000 0.50000000 1 Nd Nd3 1 0.61207200 0.25000000 0.00000000 1 Nd Nd4 1 0.88724500 0.96107800 0.75000000 1 Nd Nd5 1 0.88724500 0.53892200 0.25000000 1 Nd Nd6 1 0.11275500 0.46107800 0.75000000 1 Nd Nd7 1 0.11275500 0.03892200 0.25000000 1 Si Si8 1 0.11427200 0.25000000 0.00000000 1 Si Si9 1 0.88572800 0.75000000 0.00000000 1 Si Si10 1 0.88572800 0.75000000 0.50000000 1 Si Si11 1 0.11427200 0.25000000 0.50000000 1 Te Te12 1 0.59608900 0.57916400 0.75000000 1 Te Te13 1 0.59608900 0.92083600 0.25000000 1 Te Te14 1 0.40391100 0.07916400 0.75000000 1 Te Te15 1 0.40391100 0.42083600 0.25000000 1 O O16 1 0.26952700 0.07711700 0.46437300 1 O O17 1 0.26952700 0.42288300 0.53562700 1 O O18 1 0.73047300 0.57711700 0.03562700 1 O O19 1 0.73047300 0.92288300 0.96437300 1 O O20 1 0.73047300 0.92288300 0.53562700 1 O O21 1 0.73047300 0.57711700 0.46437300 1 O O22 1 0.26952700 0.42288300 0.96437300 1 O O23 1 0.26952700 0.07711700 0.03562700 1 O O24 1 0.04785400 0.76930000 0.38482900 1 O O25 1 0.04785400 0.76930000 0.11517100 1 O O26 1 0.95214600 0.26930000 0.11517100 1 O O27 1 0.95214600 0.23070000 0.88482900 1 O O28 1 0.95214600 0.23070000 0.61517100 1 O O29 1 0.95214600 0.26930000 0.38482900 1 O O30 1 0.04785400 0.73070000 0.88482900 1 O O31 1 0.04785400 0.73070000 0.61517100 1 " 17965,mp-17965,False,0.0,-0.9086747551249998,2000,"# generated using pymatgen data_KGaTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47171413 _cell_length_b 8.47171413 _cell_length_c 16.91836014 _cell_angle_alpha 82.84592565 _cell_angle_beta 82.84592565 _cell_angle_gamma 90.00523183 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGaTe2 _chemical_formula_sum 'K8 Ga8 Te16' _cell_volume 1195.24724935 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.34563700 0.22074700 0.61852600 1 K K1 1 0.77925300 0.65436300 0.88147400 1 K K2 1 0.65436300 0.77925300 0.38147400 1 K K3 1 0.22074700 0.34563700 0.11852600 1 K K4 1 0.77852100 0.15069900 0.89268600 1 K K5 1 0.84930100 0.22147900 0.60731400 1 K K6 1 0.22147900 0.84930100 0.10731400 1 K K7 1 0.15069900 0.77852100 0.39268600 1 Ga Ga8 1 0.58196000 0.70923400 0.66366900 1 Ga Ga9 1 0.29076600 0.41804000 0.83633100 1 Ga Ga10 1 0.41804000 0.29076600 0.33633100 1 Ga Ga11 1 0.70923400 0.58196000 0.16366900 1 Ga Ga12 1 0.29068800 0.91323100 0.83732800 1 Ga Ga13 1 0.08676900 0.70931200 0.66267200 1 Ga Ga14 1 0.70931200 0.08676900 0.16267200 1 Ga Ga15 1 0.91323100 0.29068800 0.33732800 1 Te Te16 1 0.35974000 0.73290700 0.56506200 1 Te Te17 1 0.26709300 0.64026000 0.93493800 1 Te Te18 1 0.64026000 0.26709300 0.43493800 1 Te Te19 1 0.73290700 0.35974000 0.06506200 1 Te Te20 1 0.57386500 0.94905300 0.75048500 1 Te Te21 1 0.05094700 0.42613500 0.74951500 1 Te Te22 1 0.42613500 0.05094700 0.24951500 1 Te Te23 1 0.94905300 0.57386500 0.25048500 1 Te Te24 1 0.26527100 0.14268500 0.93311600 1 Te Te25 1 0.85731500 0.73472900 0.56688400 1 Te Te26 1 0.73472900 0.85731500 0.06688400 1 Te Te27 1 0.14268500 0.26527100 0.43311600 1 Te Te28 1 0.05152900 0.94847100 0.75000000 1 Te Te29 1 0.94847100 0.05152900 0.25000000 1 Te Te30 1 0.57436100 0.42563900 0.75000000 1 Te Te31 1 0.42563900 0.57436100 0.25000000 1 " 6017,mp-6017,False,0.0,-2.552062733308703,2000,"# generated using pymatgen data_Na3In(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18679998 _cell_length_b 5.18679998 _cell_length_c 7.13096757 _cell_angle_alpha 89.77990945 _cell_angle_beta 89.77990945 _cell_angle_gamma 64.51204928 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3In(PO4)2 _chemical_formula_sum 'Na3 In1 P2 O8' _cell_volume 173.17084751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.68784600 0.68784600 0.28445900 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.31215400 0.31215400 0.71554100 1 In In3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.65437000 0.65437000 0.77714200 1 P P5 1 0.34563000 0.34563000 0.22285800 1 O O6 1 0.25032800 0.25032800 0.40161100 1 O O7 1 0.74967200 0.74967200 0.59838900 1 O O8 1 0.22392000 0.68214600 0.22074100 1 O O9 1 0.31785400 0.77608000 0.77925900 1 O O10 1 0.77608000 0.31785400 0.77925900 1 O O11 1 0.68214600 0.22392000 0.22074100 1 O O12 1 0.24402300 0.24402300 0.04531100 1 O O13 1 0.75597700 0.75597700 0.95468900 1 " 6603,mp-6603,False,0.0,-2.842421785333334,2000,"# generated using pymatgen data_Sr2CeIrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92729100 _cell_length_b 5.87005600 _cell_length_c 10.13968899 _cell_angle_alpha 55.14513075 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CeIrO6 _chemical_formula_sum 'Sr4 Ce2 Ir2 O12' _cell_volume 289.50485580 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.53733200 0.76115600 0.74855200 1 Sr Sr1 1 0.03733200 0.23884400 0.75144800 1 Sr Sr2 1 0.96266800 0.76115600 0.24855200 1 Sr Sr3 1 0.46266800 0.23884400 0.25144800 1 Ce Ce4 1 0.50000000 0.50000000 0.50000000 1 Ce Ce5 1 0.00000000 0.50000000 0.00000000 1 Ir Ir6 1 0.00000000 0.00000000 0.50000000 1 Ir Ir7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.51824900 0.68880000 0.23637900 1 O O9 1 0.01824900 0.31120000 0.26362100 1 O O10 1 0.48175100 0.31120000 0.76362100 1 O O11 1 0.98175100 0.68880000 0.73637900 1 O O12 1 0.72612300 0.84094700 0.46002100 1 O O13 1 0.22612300 0.15905300 0.03997900 1 O O14 1 0.27387700 0.15905300 0.53997900 1 O O15 1 0.77387700 0.84094700 0.96002100 1 O O16 1 0.29754800 0.76694400 0.96024700 1 O O17 1 0.79754800 0.23305600 0.53975300 1 O O18 1 0.70245200 0.23305600 0.03975300 1 O O19 1 0.20245200 0.76694400 0.46024700 1 " 20444,mp-20444,False,0.0,-0.6145789612499994,2000,"# generated using pymatgen data_GdIn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53306009 _cell_length_b 5.53306009 _cell_length_c 8.03055600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.26394849 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdIn2Rh _chemical_formula_sum 'Gd2 In4 Rh2' _cell_volume 179.03153453 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.06730200 0.93269800 0.25000000 1 Gd Gd1 1 0.93269800 0.06730200 0.75000000 1 In In2 1 0.64476900 0.35523100 0.55064700 1 In In3 1 0.35523100 0.64476900 0.44935300 1 In In4 1 0.64476900 0.35523100 0.94935300 1 In In5 1 0.35523100 0.64476900 0.05064700 1 Rh Rh6 1 0.21637000 0.78363000 0.75000000 1 Rh Rh7 1 0.78363000 0.21637000 0.25000000 1 " 6166,mp-6166,False,0.00799264414063039,-2.24469002078125,2000,"# generated using pymatgen data_PrCuSO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96882100 _cell_length_b 3.96882100 _cell_length_c 8.49517100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrCuSO _chemical_formula_sum 'Pr2 Cu2 S2 O2' _cell_volume 133.81202692 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.50000000 0.85290100 1 Pr Pr1 1 0.50000000 0.00000000 0.14709900 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 S S4 1 0.50000000 0.00000000 0.66286800 1 S S5 1 0.00000000 0.50000000 0.33713200 1 O O6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.50000000 0.50000000 0.00000000 1 " 1196491,mp-1196491,False,0.0,-2.278303590625,2000,"# generated using pymatgen data_SbHSF10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73999500 _cell_length_b 10.64946600 _cell_length_c 12.97111479 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.18512452 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbHSF10 _chemical_formula_sum 'Sb4 H4 S4 F40' _cell_volume 784.81971034 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.12345100 0.74461800 0.96698000 1 Sb Sb1 1 0.87654900 0.24461800 0.53302000 1 Sb Sb2 1 0.87654900 0.25538200 0.03302000 1 Sb Sb3 1 0.12345100 0.75538200 0.46698000 1 H H4 1 0.25897100 0.10851000 0.88064900 1 H H5 1 0.74102900 0.60851000 0.61935100 1 H H6 1 0.74102900 0.89149000 0.11935100 1 H H7 1 0.25897100 0.39149000 0.38064900 1 S S8 1 0.45435100 0.47323000 0.79309900 1 S S9 1 0.54564900 0.97323000 0.70690100 1 S S10 1 0.54564900 0.52677000 0.20690100 1 S S11 1 0.45435100 0.02677000 0.29309900 1 F F12 1 0.22443200 0.67231100 0.10301400 1 F F13 1 0.77556800 0.17231100 0.39698600 1 F F14 1 0.77556800 0.32768900 0.89698600 1 F F15 1 0.22443200 0.82768900 0.60301400 1 F F16 1 0.03335000 0.81538000 0.83240800 1 F F17 1 0.96665000 0.31538000 0.66759200 1 F F18 1 0.96665000 0.18462000 0.16759200 1 F F19 1 0.03335000 0.68462000 0.33240800 1 F F20 1 0.34814400 0.87473200 0.99960200 1 F F21 1 0.65185600 0.37473200 0.50039800 1 F F22 1 0.65185600 0.12526800 0.00039800 1 F F23 1 0.34814400 0.62526800 0.49960200 1 F F24 1 0.89973800 0.61343400 0.93573600 1 F F25 1 0.10026200 0.11343400 0.56426400 1 F F26 1 0.10026200 0.38656600 0.06426400 1 F F27 1 0.89973800 0.88656600 0.43573600 1 F F28 1 0.36188500 0.64212300 0.91488900 1 F F29 1 0.63811500 0.14212300 0.58511100 1 F F30 1 0.63811500 0.35787700 0.08511100 1 F F31 1 0.36188500 0.85787700 0.41488900 1 F F32 1 0.88911000 0.84403900 0.02357400 1 F F33 1 0.11089000 0.34403900 0.47642600 1 F F34 1 0.11089000 0.15596100 0.97642600 1 F F35 1 0.88911000 0.65596100 0.52357400 1 F F36 1 0.48740500 0.36835100 0.71430800 1 F F37 1 0.51259500 0.86835100 0.78569200 1 F F38 1 0.51259500 0.63164900 0.28569200 1 F F39 1 0.48740500 0.13164900 0.21430800 1 F F40 1 0.29586200 0.39717500 0.85785500 1 F F41 1 0.70413800 0.89717500 0.64214500 1 F F42 1 0.70413800 0.60282500 0.14214500 1 F F43 1 0.29586200 0.10282500 0.35785500 1 F F44 1 0.25571600 0.54414600 0.72389700 1 F F45 1 0.74428400 0.04414600 0.77610300 1 F F46 1 0.74428400 0.45585400 0.27610300 1 F F47 1 0.25571600 0.95585400 0.22389700 1 F F48 1 0.29304100 0.09847000 0.81059900 1 F F49 1 0.70695900 0.59847000 0.68940100 1 F F50 1 0.70695900 0.90153000 0.18940100 1 F F51 1 0.29304100 0.40153000 0.31059900 1 " 18207,mp-18207,False,0.003198332045426966,-2.894332758712122,2000,"# generated using pymatgen data_SrCrP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49790600 _cell_length_b 5.47572900 _cell_length_c 13.97272120 _cell_angle_alpha 67.23665303 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCrP2O7 _chemical_formula_sum 'Sr4 Cr4 P8 O28' _cell_volume 599.53977532 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.17102100 0.48605400 0.22542000 1 Sr Sr1 1 0.67102100 0.51394600 0.27458000 1 Sr Sr2 1 0.82897900 0.51394600 0.77458000 1 Sr Sr3 1 0.32897900 0.48605400 0.72542000 1 Cr Cr4 1 0.13839200 0.80957500 0.89571200 1 Cr Cr5 1 0.86160800 0.19042500 0.10428800 1 Cr Cr6 1 0.63839200 0.19042500 0.60428800 1 Cr Cr7 1 0.36160800 0.80957500 0.39571200 1 P P8 1 0.28804800 0.16856600 0.51908900 1 P P9 1 0.78804800 0.83143400 0.98091100 1 P P10 1 0.71195200 0.83143400 0.48091100 1 P P11 1 0.21195200 0.16856600 0.01908900 1 P P12 1 0.97119600 0.91753300 0.32789200 1 P P13 1 0.52880400 0.91753300 0.82789200 1 P P14 1 0.02880400 0.08246700 0.67210800 1 P P15 1 0.47119600 0.08246700 0.17210800 1 O O16 1 0.29023100 0.37161300 0.40798900 1 O O17 1 0.79023100 0.62838700 0.09201100 1 O O18 1 0.70976900 0.62838700 0.59201100 1 O O19 1 0.20976900 0.37161300 0.90798900 1 O O20 1 0.17331600 0.88154100 0.03201500 1 O O21 1 0.67331600 0.11845900 0.46798500 1 O O22 1 0.82668400 0.11845900 0.96798500 1 O O23 1 0.32668400 0.88154100 0.53201500 1 O O24 1 0.44237700 0.30434700 0.21055900 1 O O25 1 0.94237700 0.69565300 0.28944100 1 O O26 1 0.55762300 0.69565300 0.78944100 1 O O27 1 0.05762300 0.30434700 0.71055900 1 O O28 1 0.39198000 0.16913900 0.05772500 1 O O29 1 0.89198000 0.83086100 0.44227500 1 O O30 1 0.60802000 0.83086100 0.94227500 1 O O31 1 0.10802000 0.16913900 0.55772500 1 O O32 1 0.35598300 0.96522300 0.84432000 1 O O33 1 0.85598300 0.03477700 0.65568000 1 O O34 1 0.64401700 0.03477700 0.15568000 1 O O35 1 0.14401700 0.96522300 0.34432000 1 O O36 1 0.39276000 0.25241700 0.59181000 1 O O37 1 0.89276000 0.74758300 0.90819000 1 O O38 1 0.39916600 0.81748100 0.24270800 1 O O39 1 0.10724000 0.25241700 0.09181000 1 O O40 1 0.10083400 0.81748100 0.74270800 1 O O41 1 0.60083400 0.18251900 0.75729200 1 O O42 1 0.89916600 0.18251900 0.25729200 1 O O43 1 0.60724000 0.74758300 0.40819000 1 " 18480,mp-18480,False,0.0,-2.8814944245545973,2000,"# generated using pymatgen data_Na3Ca2TaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.99375380 _cell_length_b 10.44012881 _cell_length_c 5.83263614 _cell_angle_alpha 79.51942373 _cell_angle_beta 69.03491466 _cell_angle_gamma 31.44566161 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Ca2TaO6 _chemical_formula_sum 'Na6 Ca4 Ta2 O12' _cell_volume 315.49625550 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.08633000 0.08633000 0.41367000 1 Na Na2 1 0.83633000 0.83633000 0.16367000 1 Na Na3 1 0.16367000 0.16367000 0.83633000 1 Na Na4 1 0.25000000 0.25000000 0.25000000 1 Na Na5 1 0.41367000 0.41367000 0.08633000 1 Ca Ca6 1 0.58056800 0.58056800 0.91943200 1 Ca Ca7 1 0.91943200 0.91943200 0.58056800 1 Ca Ca8 1 0.66943200 0.66943200 0.33056800 1 Ca Ca9 1 0.33056800 0.33056800 0.66943200 1 Ta Ta10 1 0.75000000 0.75000000 0.75000000 1 Ta Ta11 1 0.50000000 0.50000000 0.50000000 1 O O12 1 0.28805500 0.71194500 0.28805500 1 O O13 1 0.71194500 0.28805500 0.71194500 1 O O14 1 0.96194500 0.53805500 0.96194500 1 O O15 1 0.53805500 0.96194500 0.53805500 1 O O16 1 0.20689000 0.64594400 0.78398000 1 O O17 1 0.36318600 0.78398000 0.64594400 1 O O18 1 0.78398000 0.36318600 0.20689000 1 O O19 1 0.64594400 0.20689000 0.36318600 1 O O20 1 0.60405600 0.04311000 0.88681400 1 O O21 1 0.88681400 0.46602000 0.60405600 1 O O22 1 0.46602000 0.88681400 0.04311000 1 O O23 1 0.04311000 0.60405600 0.46602000 1 " 1199228,mp-1199228,False,0.0,-2.0909173798039222,2000,"# generated using pymatgen data_Fe3P2(HO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38326258 _cell_length_b 7.50555007 _cell_length_c 7.63816900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.13943515 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3P2(HO5)2 _chemical_formula_sum 'Fe6 P4 H4 O20' _cell_volume 373.24278052 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.50000000 0.50000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 0.77264300 0.50671600 0.76713300 1 Fe Fe3 1 0.27264300 0.00671600 0.73286700 1 Fe Fe4 1 0.22735700 0.49328400 0.23286700 1 Fe Fe5 1 0.72735700 0.99328400 0.26713300 1 P P6 1 0.49723300 0.74502500 0.88865500 1 P P7 1 0.99723300 0.24502500 0.61134500 1 P P8 1 0.50276700 0.25497500 0.11134500 1 P P9 1 0.00276700 0.75497500 0.38865500 1 H H10 1 0.08966500 0.70510200 0.94209100 1 H H11 1 0.58966500 0.20510200 0.55790900 1 H H12 1 0.91033500 0.29489800 0.05790900 1 H H13 1 0.41033500 0.79489800 0.44209100 1 O O14 1 0.30437200 0.61146200 0.99858700 1 O O15 1 0.80437200 0.11146200 0.50141300 1 O O16 1 0.69562800 0.38853800 0.00141300 1 O O17 1 0.19562800 0.88853800 0.49858700 1 O O18 1 0.44902200 0.88091700 0.76803600 1 O O19 1 0.94902200 0.38091700 0.73196400 1 O O20 1 0.55097800 0.11908300 0.23196400 1 O O21 1 0.05097800 0.61908300 0.26803600 1 O O22 1 0.67986600 0.87413800 0.01406800 1 O O23 1 0.17986600 0.37413800 0.48593200 1 O O24 1 0.32013400 0.12586200 0.98593200 1 O O25 1 0.82013400 0.62586200 0.51406800 1 O O26 1 0.56386500 0.61608000 0.77058300 1 O O27 1 0.06386500 0.11608000 0.72941700 1 O O28 1 0.43613500 0.38392000 0.22941700 1 O O29 1 0.93613500 0.88392000 0.27058300 1 O O30 1 0.02181600 0.76170100 0.86584400 1 O O31 1 0.52181600 0.26170100 0.63415600 1 O O32 1 0.97818400 0.23829900 0.13415600 1 O O33 1 0.47818400 0.73829900 0.36584400 1 " 6258,mp-6258,False,0.0,-0.4680834391666657,2000,"# generated using pymatgen data_CeCr2Si2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98559300 _cell_length_b 3.98559300 _cell_length_c 5.26171600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCr2Si2C _chemical_formula_sum 'Ce1 Cr2 Si2 C1' _cell_volume 83.58210379 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.50000000 0.50000000 1 Cr Cr2 1 0.50000000 0.00000000 0.50000000 1 Si Si3 1 0.50000000 0.50000000 0.77139900 1 Si Si4 1 0.50000000 0.50000000 0.22860100 1 C C5 1 0.00000000 0.00000000 0.50000000 1 " 19004,mp-19004,False,0.000641234102571886,-2.2631997197008547,2000,"# generated using pymatgen data_Sr8Fe8O23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76665488 _cell_length_b 8.76665488 _cell_length_c 8.76665488 _cell_angle_alpha 101.52393726 _cell_angle_beta 101.52393726 _cell_angle_gamma 126.90180175 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr8Fe8O23 _chemical_formula_sum 'Sr8 Fe8 O23' _cell_volume 481.96518604 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75237500 0.50000000 0.25237500 1 Sr Sr1 1 0.50000000 0.24762500 0.74762500 1 Sr Sr2 1 0.50000000 0.75237500 0.25237500 1 Sr Sr3 1 0.24762500 0.50000000 0.74762500 1 Sr Sr4 1 0.25940400 0.00000000 0.25940400 1 Sr Sr5 1 0.00000000 0.74059600 0.74059600 1 Sr Sr6 1 0.00000000 0.25940400 0.25940400 1 Sr Sr7 1 0.74059600 0.00000000 0.74059600 1 Fe Fe8 1 0.75000000 0.25000000 0.50000000 1 Fe Fe9 1 0.25000000 0.75000000 0.50000000 1 Fe Fe10 1 0.00000000 0.50000000 0.00000000 1 Fe Fe11 1 0.50000000 0.50000000 0.50000000 1 Fe Fe12 1 0.00000000 0.00000000 0.50000000 1 Fe Fe13 1 0.50000000 0.00000000 0.00000000 1 Fe Fe14 1 0.25545300 0.25545300 0.00000000 1 Fe Fe15 1 0.74454700 0.74454700 0.00000000 1 O O16 1 0.00000000 0.50000000 0.50000000 1 O O17 1 0.50000000 0.00000000 0.50000000 1 O O18 1 0.12474800 0.87525200 0.50000000 1 O O19 1 0.87525200 0.37525200 0.75050300 1 O O20 1 0.62474800 0.12474800 0.24949700 1 O O21 1 0.37525200 0.62474800 0.50000000 1 O O22 1 0.87525200 0.12474800 0.50000000 1 O O23 1 0.12474800 0.62474800 0.24949700 1 O O24 1 0.37525200 0.87525200 0.75050300 1 O O25 1 0.62474800 0.37525200 0.50000000 1 O O26 1 0.73626800 0.26373200 0.00000000 1 O O27 1 0.26373200 0.26373200 0.52746400 1 O O28 1 0.73626800 0.73626800 0.47253600 1 O O29 1 0.26373200 0.73626800 0.00000000 1 O O30 1 0.09810200 0.09810200 0.75947200 1 O O31 1 0.33863000 0.33863000 0.24052800 1 O O32 1 0.50000000 0.50000000 0.00000000 1 O O33 1 0.66137000 0.90189800 0.00000000 1 O O34 1 0.90189800 0.90189800 0.24052800 1 O O35 1 0.66137000 0.66137000 0.75947200 1 O O36 1 0.90189800 0.66137000 0.00000000 1 O O37 1 0.33863000 0.09810200 0.00000000 1 O O38 1 0.09810200 0.33863000 0.00000000 1 " 1079672,mp-1079672,False,2.0282540009999988,1.6939819574000006,2000,"# generated using pymatgen data_KSnN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78198809 _cell_length_b 6.78198809 _cell_length_c 7.83129200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000088 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSnN3 _chemical_formula_sum 'K2 Sn2 N6' _cell_volume 311.94504449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66666700 0.33333300 0.10564600 1 K K1 1 0.33333300 0.66666700 0.89435400 1 Sn Sn2 1 0.66666700 0.33333300 0.61952300 1 Sn Sn3 1 0.33333300 0.66666700 0.38047700 1 N N4 1 0.91704000 0.60574100 0.77353400 1 N N5 1 0.39425900 0.31129900 0.77353400 1 N N6 1 0.68870100 0.08296000 0.77353400 1 N N7 1 0.08296000 0.39425900 0.22646600 1 N N8 1 0.60574100 0.68870100 0.22646600 1 N N9 1 0.31129900 0.91704000 0.22646600 1 " 17513,mp-17513,False,0.016385036447364776,-1.8949336584868424,2000,"# generated using pymatgen data_Ba4Tb2Cd3S10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.37230770 _cell_length_b 9.37230770 _cell_length_c 26.94282500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.16126240 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Tb2Cd3S10 _chemical_formula_sum 'Ba8 Tb4 Cd6 S20' _cell_volume 1031.48519328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.59476700 0.40523300 0.33932600 1 Ba Ba1 1 0.40523300 0.59476700 0.83932600 1 Ba Ba2 1 0.57561800 0.42438200 0.15620100 1 Ba Ba3 1 0.42438200 0.57561800 0.65620100 1 Ba Ba4 1 0.16261400 0.83738600 0.61122400 1 Ba Ba5 1 0.83738600 0.16261400 0.11122400 1 Ba Ba6 1 0.16188700 0.83811300 0.89010900 1 Ba Ba7 1 0.83811300 0.16188700 0.39010900 1 Tb Tb8 1 0.50282100 0.49717900 0.49990500 1 Tb Tb9 1 0.49717900 0.50282100 0.99990500 1 Tb Tb10 1 0.07876600 0.92123400 0.75330200 1 Tb Tb11 1 0.92123400 0.07876600 0.25330200 1 Cd Cd12 1 0.21731600 0.78268400 0.23173800 1 Cd Cd13 1 0.78268400 0.21731600 0.73173800 1 Cd Cd14 1 0.15900100 0.84099900 0.46200400 1 Cd Cd15 1 0.84099900 0.15900100 0.96200400 1 Cd Cd16 1 0.15370400 0.84629600 0.04397200 1 Cd Cd17 1 0.84629600 0.15370400 0.54397200 1 S S18 1 0.42366000 0.57634000 0.32051900 1 S S19 1 0.57634000 0.42366000 0.82051900 1 S S20 1 0.41059800 0.58940200 0.18432300 1 S S21 1 0.58940200 0.41059800 0.68432300 1 S S22 1 0.34985400 0.65014600 0.48920100 1 S S23 1 0.65014600 0.34985400 0.98920100 1 S S24 1 0.34696400 0.65303600 0.01879400 1 S S25 1 0.65303600 0.34696400 0.51879400 1 S S26 1 0.23004700 0.76995300 0.76599900 1 S S27 1 0.76995300 0.23004700 0.26599900 1 S S28 1 0.21108500 0.78891500 0.37800000 1 S S29 1 0.78891500 0.21108500 0.87800000 1 S S30 1 0.20743000 0.79257000 0.13114600 1 S S31 1 0.79257000 0.20743000 0.63114600 1 S S32 1 0.07333400 0.92666600 0.24717100 1 S S33 1 0.92666600 0.07333400 0.74717100 1 S S34 1 0.01579200 0.98420800 0.43333700 1 S S35 1 0.98420800 0.01579200 0.93333700 1 S S36 1 0.98872300 0.01127700 0.57064800 1 S S37 1 0.01127700 0.98872300 0.07064800 1 " 10468,mp-10468,False,0.015880014635412998,-0.8676781118750002,2000,"# generated using pymatgen data_CeBPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48452837 _cell_length_b 5.48452837 _cell_length_c 7.96061100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000443 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeBPt2 _chemical_formula_sum 'Ce3 B3 Pt6' _cell_volume 207.37461316 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.50000000 0.33333300 1 Ce Ce1 1 0.00000000 0.50000000 0.66666700 1 Ce Ce2 1 0.50000000 0.00000000 0.00000000 1 B B3 1 0.00000000 0.50000000 0.16666700 1 B B4 1 0.50000000 0.50000000 0.83333300 1 B B5 1 0.50000000 0.00000000 0.50000000 1 Pt Pt6 1 0.30357000 0.15178500 0.66666700 1 Pt Pt7 1 0.15178500 0.84821500 0.33333300 1 Pt Pt8 1 0.84821500 0.69643000 0.00000000 1 Pt Pt9 1 0.84821500 0.15178500 0.33333300 1 Pt Pt10 1 0.15178500 0.30357000 0.00000000 1 Pt Pt11 1 0.69643000 0.84821500 0.66666700 1 " 10469,mp-10469,False,0.0,-0.774564354166665,2000,"# generated using pymatgen data_NbSiPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85790300 _cell_length_b 6.48592300 _cell_length_c 7.43233800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSiPt _chemical_formula_sum 'Nb4 Si4 Pt4' _cell_volume 185.97242075 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.75000000 0.47325900 0.33486900 1 Nb Nb1 1 0.25000000 0.02674100 0.83486900 1 Nb Nb2 1 0.75000000 0.97325900 0.16513100 1 Nb Nb3 1 0.25000000 0.52674100 0.66513100 1 Si Si4 1 0.25000000 0.26878100 0.12590300 1 Si Si5 1 0.25000000 0.76878100 0.37409700 1 Si Si6 1 0.75000000 0.73121900 0.87409700 1 Si Si7 1 0.75000000 0.23121900 0.62590300 1 Pt Pt8 1 0.25000000 0.65203500 0.06523700 1 Pt Pt9 1 0.25000000 0.15203500 0.43476300 1 Pt Pt10 1 0.75000000 0.84796500 0.56523700 1 Pt Pt11 1 0.75000000 0.34796500 0.93476300 1 " 10470,mp-10470,False,0.0,-0.840848990833333,2000,"# generated using pymatgen data_NbSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77747100 _cell_length_b 6.45342000 _cell_length_c 7.36793900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSiRh _chemical_formula_sum 'Nb4 Si4 Rh4' _cell_volume 179.61272061 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.75000000 0.47450500 0.32657400 1 Nb Nb1 1 0.25000000 0.02549500 0.82657400 1 Nb Nb2 1 0.75000000 0.97450500 0.17342600 1 Nb Nb3 1 0.25000000 0.52549500 0.67342600 1 Si Si4 1 0.25000000 0.26873500 0.12458900 1 Si Si5 1 0.25000000 0.76873500 0.37541100 1 Si Si6 1 0.75000000 0.73126500 0.87541100 1 Si Si7 1 0.75000000 0.23126500 0.62458900 1 Rh Rh8 1 0.25000000 0.64525800 0.06254700 1 Rh Rh9 1 0.25000000 0.14525800 0.43745300 1 Rh Rh10 1 0.75000000 0.85474200 0.56254700 1 Rh Rh11 1 0.75000000 0.35474200 0.93745300 1 " 10474,mp-10474,False,0.0,-3.0445625168606325,2000,"# generated using pymatgen data_NaPF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58425842 _cell_length_b 5.58425842 _cell_length_c 5.58425842 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPF6 _chemical_formula_sum 'Na1 P1 F6' _cell_volume 123.13500331 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 P P1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.79289000 0.79289000 0.20711000 1 F F3 1 0.79289000 0.20711000 0.79289000 1 F F4 1 0.20711000 0.20711000 0.79289000 1 F F5 1 0.20711000 0.79289000 0.79289000 1 F F6 1 0.79289000 0.20711000 0.20711000 1 F F7 1 0.20711000 0.79289000 0.20711000 1 " 10478,mp-10478,False,0.0,-1.1435988016666663,2000,"# generated using pymatgen data_CeAsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39910500 _cell_length_b 7.32620800 _cell_length_c 7.56948900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAsRh _chemical_formula_sum 'Ce4 As4 Rh4' _cell_volume 243.95523101 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.77118900 0.50872400 1 Ce Ce1 1 0.75000000 0.22881100 0.49127600 1 Ce Ce2 1 0.75000000 0.27118900 0.99127600 1 Ce Ce3 1 0.25000000 0.72881100 0.00872400 1 As As4 1 0.25000000 0.41011800 0.71763300 1 As As5 1 0.75000000 0.58988200 0.28236700 1 As As6 1 0.75000000 0.91011800 0.78236700 1 As As7 1 0.25000000 0.08988200 0.21763300 1 Rh Rh8 1 0.25000000 0.43077400 0.25080400 1 Rh Rh9 1 0.75000000 0.56922600 0.74919600 1 Rh Rh10 1 0.75000000 0.93077400 0.24919600 1 Rh Rh11 1 0.25000000 0.06922600 0.75080400 1 " 10480,mp-10480,False,0.0,-0.4778997523106242,2000,"# generated using pymatgen data_CsAg5Se3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.34091000 _cell_length_b 14.34091000 _cell_length_c 4.47240900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAg5Se3 _chemical_formula_sum 'Cs4 Ag20 Se12' _cell_volume 919.80323637 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.61474500 0.61474500 0.00000000 1 Cs Cs1 1 0.11474500 0.88525500 0.50000000 1 Cs Cs2 1 0.88525500 0.11474500 0.50000000 1 Cs Cs3 1 0.38525500 0.38525500 0.00000000 1 Ag Ag4 1 0.17470900 0.17470900 0.50000000 1 Ag Ag5 1 0.67470900 0.32529100 0.00000000 1 Ag Ag6 1 0.32529100 0.67470900 0.00000000 1 Ag Ag7 1 0.82529100 0.82529100 0.50000000 1 Ag Ag8 1 0.48321000 0.10821200 0.00000000 1 Ag Ag9 1 0.60821200 0.01679000 0.50000000 1 Ag Ag10 1 0.39178800 0.98321000 0.50000000 1 Ag Ag11 1 0.51679000 0.89178800 0.00000000 1 Ag Ag12 1 0.01679000 0.60821200 0.50000000 1 Ag Ag13 1 0.98321000 0.39178800 0.50000000 1 Ag Ag14 1 0.10821200 0.48321000 0.00000000 1 Ag Ag15 1 0.89178800 0.51679000 0.00000000 1 Ag Ag16 1 0.28224100 0.07551800 0.00000000 1 Ag Ag17 1 0.57551800 0.21775900 0.50000000 1 Ag Ag18 1 0.42448200 0.78224100 0.50000000 1 Ag Ag19 1 0.71775900 0.92448200 0.00000000 1 Ag Ag20 1 0.21775900 0.57551800 0.50000000 1 Ag Ag21 1 0.78224100 0.42448200 0.50000000 1 Ag Ag22 1 0.07551800 0.28224100 0.00000000 1 Ag Ag23 1 0.92448200 0.71775900 0.00000000 1 Se Se24 1 0.89953000 0.89953000 0.00000000 1 Se Se25 1 0.39953000 0.60047000 0.50000000 1 Se Se26 1 0.60047000 0.39953000 0.50000000 1 Se Se27 1 0.10047000 0.10047000 0.00000000 1 Se Se28 1 0.38260100 0.16932000 0.50000000 1 Se Se29 1 0.66932000 0.11739900 0.00000000 1 Se Se30 1 0.33068000 0.88260100 0.00000000 1 Se Se31 1 0.61739900 0.83068000 0.50000000 1 Se Se32 1 0.11739900 0.66932000 0.00000000 1 Se Se33 1 0.88260100 0.33068000 0.00000000 1 Se Se34 1 0.16932000 0.38260100 0.50000000 1 Se Se35 1 0.83068000 0.61739900 0.50000000 1 " 10481,mp-10481,False,0.0,-0.5277825304166672,2000,"# generated using pymatgen data_RbAg3Te2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.19404250 _cell_length_b 9.19404250 _cell_length_c 9.37912908 _cell_angle_alpha 67.93321888 _cell_angle_beta 67.93321888 _cell_angle_gamma 29.33818868 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAg3Te2 _chemical_formula_sum 'Rb2 Ag6 Te4' _cell_volume 357.96555352 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.13558200 0.13558200 0.95048000 1 Rb Rb1 1 0.86441800 0.86441800 0.04952000 1 Ag Ag2 1 0.93777900 0.93777900 0.40892700 1 Ag Ag3 1 0.58715800 0.58715800 0.37396400 1 Ag Ag4 1 0.06222100 0.06222100 0.59107300 1 Ag Ag5 1 0.30912600 0.30912600 0.45420100 1 Ag Ag6 1 0.41284200 0.41284200 0.62603600 1 Ag Ag7 1 0.69087400 0.69087400 0.54579900 1 Te Te8 1 0.20041000 0.20041000 0.30280400 1 Te Te9 1 0.47975500 0.47975500 0.22422500 1 Te Te10 1 0.52024500 0.52024500 0.77577500 1 Te Te11 1 0.79959000 0.79959000 0.69719600 1 " 19910,mp-19910,False,0.0,-0.3139940419999995,2000,"# generated using pymatgen data_Ce2MgNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53327300 _cell_length_b 7.53327300 _cell_length_c 3.61498300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2MgNi2 _chemical_formula_sum 'Ce4 Mg2 Ni4' _cell_volume 205.15101581 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.33116700 0.83116700 0.50000000 1 Ce Ce1 1 0.83116700 0.66883300 0.50000000 1 Ce Ce2 1 0.16883300 0.33116700 0.50000000 1 Ce Ce3 1 0.66883300 0.16883300 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Ni Ni6 1 0.12836800 0.62836800 0.00000000 1 Ni Ni7 1 0.62836800 0.87163200 0.00000000 1 Ni Ni8 1 0.87163200 0.37163200 0.00000000 1 Ni Ni9 1 0.37163200 0.12836800 0.00000000 1 " 19759,mp-19759,False,0.0756759702951415,-2.365558315740741,2000,"# generated using pymatgen data_BaYCo2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90787500 _cell_length_b 3.90787500 _cell_length_c 7.69164100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYCo2O5 _chemical_formula_sum 'Ba1 Y1 Co2 O5' _cell_volume 117.46279566 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.00000000 0.00000000 0.50000000 1 Co Co2 1 0.50000000 0.50000000 0.26078300 1 Co Co3 1 0.50000000 0.50000000 0.73921700 1 O O4 1 0.50000000 0.50000000 0.00000000 1 O O5 1 0.50000000 0.00000000 0.68353900 1 O O6 1 0.50000000 0.00000000 0.31646100 1 O O7 1 0.00000000 0.50000000 0.31646100 1 O O8 1 0.00000000 0.50000000 0.68353900 1 " 10455,mp-10455,False,0.025494085000000055,-0.6843872599999999,2000,"# generated using pymatgen data_YTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25280911 _cell_length_b 8.25280911 _cell_length_c 8.25280911 _cell_angle_alpha 151.51792340 _cell_angle_beta 151.51792340 _cell_angle_gamma 40.71771586 _symmetry_Int_Tables_number 1 _chemical_formula_structural YTiGe _chemical_formula_sum 'Y2 Ti2 Ge2' _cell_volume 127.56387345 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.67413900 0.67413900 0.00000000 1 Y Y1 1 0.32586100 0.32586100 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.12242100 0.12242100 0.00000000 1 Ge Ge5 1 0.87757900 0.87757900 0.00000000 1 " 4408,mp-4408,False,0.0,-3.855694280909091,2000,"# generated using pymatgen data_Sm2Zr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57949173 _cell_length_b 7.57949173 _cell_length_c 7.57949173 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Zr2O7 _chemical_formula_sum 'Sm4 Zr4 O14' _cell_volume 307.89685470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.62500000 0.62500000 0.12500000 1 Sm Sm1 1 0.62500000 0.12500000 0.62500000 1 Sm Sm2 1 0.12500000 0.62500000 0.62500000 1 Sm Sm3 1 0.62500000 0.62500000 0.62500000 1 Zr Zr4 1 0.12500000 0.12500000 0.62500000 1 Zr Zr5 1 0.12500000 0.62500000 0.12500000 1 Zr Zr6 1 0.62500000 0.12500000 0.12500000 1 Zr Zr7 1 0.12500000 0.12500000 0.12500000 1 O O8 1 0.75000000 0.75000000 0.75000000 1 O O9 1 0.50000000 0.50000000 0.50000000 1 O O10 1 0.03748100 0.46251900 0.03748100 1 O O11 1 0.78748100 0.21251900 0.78748100 1 O O12 1 0.03748100 0.03748100 0.46251900 1 O O13 1 0.46251900 0.03748100 0.03748100 1 O O14 1 0.03748100 0.46251900 0.46251900 1 O O15 1 0.46251900 0.46251900 0.03748100 1 O O16 1 0.46251900 0.03748100 0.46251900 1 O O17 1 0.21251900 0.78748100 0.78748100 1 O O18 1 0.78748100 0.21251900 0.21251900 1 O O19 1 0.21251900 0.78748100 0.21251900 1 O O20 1 0.78748100 0.78748100 0.21251900 1 O O21 1 0.21251900 0.21251900 0.78748100 1 " 10498,mp-10498,False,0.08024520714288474,-2.86076981,2000,"# generated using pymatgen data_Pr2CuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06776754 _cell_length_b 7.06776754 _cell_length_c 7.06776754 _cell_angle_alpha 148.91172092 _cell_angle_beta 148.91172092 _cell_angle_gamma 44.54126466 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2CuO4 _chemical_formula_sum 'Pr2 Cu1 O4' _cell_volume 93.85233411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.36216800 0.36216800 0.00000000 1 Pr Pr1 1 0.63783200 0.63783200 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.18385800 0.18385800 0.00000000 1 O O4 1 0.81614200 0.81614200 0.00000000 1 O O5 1 0.00000000 0.50000000 0.50000000 1 O O6 1 0.50000000 0.00000000 0.50000000 1 " 10500,mp-10500,False,0.003951918906250462,-0.564907865625,2000,"# generated using pymatgen data_Ho5Ni2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.56053377 _cell_length_b 8.56053377 _cell_length_c 8.56053377 _cell_angle_alpha 127.42538082 _cell_angle_beta 127.42538082 _cell_angle_gamma 77.55775531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho5Ni2Sb _chemical_formula_sum 'Ho10 Ni4 Sb2' _cell_volume 383.68488983 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.51989700 0.70618600 0.50000000 1 Ho Ho1 1 0.01989700 0.51989700 0.81371100 1 Ho Ho2 1 0.70618600 0.20618600 0.18628900 1 Ho Ho3 1 0.98010300 0.48010300 0.18628900 1 Ho Ho4 1 0.20618600 0.01989700 0.50000000 1 Ho Ho5 1 0.48010300 0.29381400 0.50000000 1 Ho Ho6 1 0.79381400 0.98010300 0.50000000 1 Ho Ho7 1 0.29381400 0.79381400 0.81371100 1 Ho Ho8 1 0.00000000 0.00000000 0.00000000 1 Ho Ho9 1 0.50000000 0.50000000 0.00000000 1 Ni Ni10 1 0.36875000 0.86875000 0.23750000 1 Ni Ni11 1 0.86875000 0.63125000 0.50000000 1 Ni Ni12 1 0.63125000 0.13125000 0.76250000 1 Ni Ni13 1 0.13125000 0.36875000 0.50000000 1 Sb Sb14 1 0.75000000 0.75000000 0.00000000 1 Sb Sb15 1 0.25000000 0.25000000 0.00000000 1 " 1179599,mp-1179599,False,0.02712221761904754,-1.606359843095238,2000,"# generated using pymatgen data_V2Ni(H4O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38398507 _cell_length_b 8.38398507 _cell_length_c 6.92232090 _cell_angle_alpha 72.84192909 _cell_angle_beta 107.15807091 _cell_angle_gamma 108.27818893 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Ni(H4O5)2 _chemical_formula_sum 'V4 Ni2 H16 O20' _cell_volume 430.33052029 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.13433500 0.92524300 0.69387600 1 V V1 1 0.92524300 0.13433500 0.80612400 1 V V2 1 0.86566500 0.07475700 0.30612400 1 V V3 1 0.07475700 0.86566500 0.19387600 1 Ni Ni4 1 0.00000000 0.50000000 0.00000000 1 Ni Ni5 1 0.50000000 0.00000000 0.50000000 1 H H6 1 0.62060600 0.22889200 0.96651400 1 H H7 1 0.22889200 0.62060600 0.53348600 1 H H8 1 0.37939400 0.77110800 0.03348600 1 H H9 1 0.77110800 0.37939400 0.46651400 1 H H10 1 0.43641100 0.19353700 0.82447500 1 H H11 1 0.19353700 0.43641100 0.67552500 1 H H12 1 0.56358900 0.80646300 0.17552500 1 H H13 1 0.80646300 0.56358900 0.32447500 1 H H14 1 0.46559400 0.23215400 0.15063700 1 H H15 1 0.23215400 0.46559400 0.34936300 1 H H16 1 0.53440600 0.76784600 0.84936300 1 H H17 1 0.76784600 0.53440600 0.65063700 1 H H18 1 0.51566700 0.32495000 0.33604500 1 H H19 1 0.32495000 0.51566700 0.16395500 1 H H20 1 0.48433300 0.67505000 0.66395500 1 H H21 1 0.67505000 0.48433300 0.83604500 1 O O22 1 0.10564700 0.98853700 0.92433400 1 O O23 1 0.98853700 0.10564700 0.57566600 1 O O24 1 0.89435300 0.01146300 0.07566600 1 O O25 1 0.01146300 0.89435300 0.42433400 1 O O26 1 0.02798800 0.33800100 0.82988800 1 O O27 1 0.33800100 0.02798800 0.67011200 1 O O28 1 0.97201200 0.66199900 0.17011200 1 O O29 1 0.66199900 0.97201200 0.32988800 1 O O30 1 0.86333900 0.28140300 0.17930000 1 O O31 1 0.28140300 0.86333900 0.32070000 1 O O32 1 0.13666100 0.71859700 0.82070000 1 O O33 1 0.71859700 0.13666100 0.67930000 1 O O34 1 0.44894700 0.21681800 0.29329100 1 O O35 1 0.21681800 0.44894700 0.20670900 1 O O36 1 0.55105300 0.78318200 0.70670900 1 O O37 1 0.78318200 0.55105300 0.79329100 1 O O38 1 0.51326600 0.26701900 0.92093300 1 O O39 1 0.26701900 0.51326600 0.57906700 1 O O40 1 0.48673400 0.73298100 0.07906700 1 O O41 1 0.73298100 0.48673400 0.42093300 1 " 1213,mp-1213,False,0.25432930499999973,-1.0237360050000008,2000,"# generated using pymatgen data_NdSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10947800 _cell_length_b 4.10947800 _cell_length_c 3.45080700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSb _chemical_formula_sum 'Nd1 Sb1' _cell_volume 58.27657100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 " 10502,mp-10502,False,0.0,-2.0265689137284486,2000,"# generated using pymatgen data_BaCe2MnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.79436843 _cell_length_b 8.79436843 _cell_length_c 8.79436843 _cell_angle_alpha 126.84701184 _cell_angle_beta 126.84701184 _cell_angle_gamma 78.50041644 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCe2MnS5 _chemical_formula_sum 'Ba2 Ce4 Mn2 S10' _cell_volume 421.70693236 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 Ce Ce2 1 0.84133500 0.65866500 0.50000000 1 Ce Ce3 1 0.65866500 0.15866500 0.81733000 1 Ce Ce4 1 0.34133500 0.84133500 0.18267000 1 Ce Ce5 1 0.15866500 0.34133500 0.50000000 1 Mn Mn6 1 0.25000000 0.75000000 0.50000000 1 Mn Mn7 1 0.75000000 0.25000000 0.50000000 1 S S8 1 0.98271600 0.48271600 0.19802700 1 S S9 1 0.71531200 0.21531200 0.19802700 1 S S10 1 0.01728400 0.51728400 0.80197300 1 S S11 1 0.51728400 0.71531200 0.50000000 1 S S12 1 0.21531200 0.01728400 0.50000000 1 S S13 1 0.48271600 0.28468800 0.50000000 1 S S14 1 0.78468800 0.98271600 0.50000000 1 S S15 1 0.28468800 0.78468800 0.80197300 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.50000000 0.50000000 0.00000000 1 " 10503,mp-10503,False,0.0,-0.22647262895833276,2000,"# generated using pymatgen data_MgB4Os3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13421553 _cell_length_b 6.13421553 _cell_length_c 9.80732200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 152.44867682 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgB4Os3 _chemical_formula_sum 'Mg2 B8 Os6' _cell_volume 170.69491635 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1 Mg Mg1 1 0.50000000 0.50000000 0.50000000 1 B B2 1 0.37665100 0.62334900 0.25000000 1 B B3 1 0.62334900 0.37665100 0.75000000 1 B B4 1 0.65419900 0.34580100 0.25000000 1 B B5 1 0.34580100 0.65419900 0.75000000 1 B B6 1 0.84090200 0.15909800 0.88944100 1 B B7 1 0.15909800 0.84090200 0.38944100 1 B B8 1 0.15909800 0.84090200 0.11055900 1 B B9 1 0.84090200 0.15909800 0.61055900 1 Os Os10 1 0.80029000 0.19971000 0.10708000 1 Os Os11 1 0.98359800 0.01640200 0.75000000 1 Os Os12 1 0.01640200 0.98359800 0.25000000 1 Os Os13 1 0.19971000 0.80029000 0.89292000 1 Os Os14 1 0.19971000 0.80029000 0.60708000 1 Os Os15 1 0.80029000 0.19971000 0.39292000 1 " 10504,mp-10504,False,0.007941861874998679,-0.45070378270833267,2000,"# generated using pymatgen data_ScB4Os3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10783494 _cell_length_b 6.10783494 _cell_length_c 9.87022100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.95279913 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScB4Os3 _chemical_formula_sum 'Sc2 B8 Os6' _cell_volume 173.13423960 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.00000000 1 Sc Sc1 1 0.50000000 0.50000000 0.50000000 1 B B2 1 0.37085100 0.62914900 0.25000000 1 B B3 1 0.62914900 0.37085100 0.75000000 1 B B4 1 0.64952600 0.35047400 0.25000000 1 B B5 1 0.35047400 0.64952600 0.75000000 1 B B6 1 0.84368500 0.15631500 0.89126300 1 B B7 1 0.15631500 0.84368500 0.39126300 1 B B8 1 0.15631500 0.84368500 0.10873700 1 B B9 1 0.84368500 0.15631500 0.60873700 1 Os Os10 1 0.79824200 0.20175800 0.10830800 1 Os Os11 1 0.98886000 0.01114000 0.75000000 1 Os Os12 1 0.01114000 0.98886000 0.25000000 1 Os Os13 1 0.20175800 0.79824200 0.89169200 1 Os Os14 1 0.20175800 0.79824200 0.60830800 1 Os Os15 1 0.79824200 0.20175800 0.39169200 1 " 10509,mp-10509,False,0.0,-3.1638757927083327,2000,"# generated using pymatgen data_BaGaBO3F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94782376 _cell_length_b 4.94782376 _cell_length_c 9.86622300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999679 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGaBO3F2 _chemical_formula_sum 'Ba2 Ga2 B2 O6 F4' _cell_volume 209.17511509 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.66666700 0.33333300 0.75000000 1 Ga Ga3 1 0.33333300 0.66666700 0.25000000 1 B B4 1 0.33333300 0.66666700 0.75000000 1 B B5 1 0.66666700 0.33333300 0.25000000 1 O O6 1 0.31113500 0.93447800 0.75000000 1 O O7 1 0.62334300 0.68886500 0.75000000 1 O O8 1 0.93447800 0.62334300 0.25000000 1 O O9 1 0.37665700 0.31113500 0.25000000 1 O O10 1 0.06552200 0.37665700 0.75000000 1 O O11 1 0.68886500 0.06552200 0.25000000 1 F F12 1 0.66666700 0.33333300 0.95225100 1 F F13 1 0.33333300 0.66666700 0.45225100 1 F F14 1 0.66666700 0.33333300 0.54774900 1 F F15 1 0.33333300 0.66666700 0.04774900 1 " 10510,mp-10510,False,0.00014935249999936673,-3.5429184730208334,2000,"# generated using pymatgen data_BaAlBO3F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93672949 _cell_length_b 4.93672949 _cell_length_c 9.63193800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999313 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAlBO3F2 _chemical_formula_sum 'Ba2 Al2 B2 O6 F4' _cell_volume 203.29326963 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.66666700 0.33333300 0.75000000 1 Al Al3 1 0.33333300 0.66666700 0.25000000 1 B B4 1 0.33333300 0.66666700 0.75000000 1 B B5 1 0.66666700 0.33333300 0.25000000 1 O O6 1 0.32915000 0.94458100 0.75000000 1 O O7 1 0.61543100 0.67085000 0.75000000 1 O O8 1 0.94458100 0.61543100 0.25000000 1 O O9 1 0.38456900 0.32915000 0.25000000 1 O O10 1 0.05541900 0.38456900 0.75000000 1 O O11 1 0.67085000 0.05541900 0.25000000 1 F F12 1 0.66666700 0.33333300 0.94357200 1 F F13 1 0.33333300 0.66666700 0.44357200 1 F F14 1 0.66666700 0.33333300 0.55642800 1 F F15 1 0.33333300 0.66666700 0.05642800 1 " 10497,mp-10497,False,0.052877896296296356,0.01900950777777884,2000,"# generated using pymatgen data_SrC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17901144 _cell_length_b 4.17901144 _cell_length_c 7.89897176 _cell_angle_alpha 74.51461479 _cell_angle_beta 74.51461479 _cell_angle_gamma 64.01643718 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrC2 _chemical_formula_sum 'Sr2 C4' _cell_volume 117.69771110 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.17960000 0.82040000 0.25000000 1 Sr Sr1 1 0.82040000 0.17960000 0.75000000 1 C C2 1 0.42211400 0.12354300 0.44056300 1 C C3 1 0.87645700 0.57788600 0.05943700 1 C C4 1 0.12354300 0.42211400 0.94056300 1 C C5 1 0.57788600 0.87645700 0.55943700 1 " 10516,mp-10516,False,0.0,-0.7040786933333342,2000,"# generated using pymatgen data_Dy6FeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32861374 _cell_length_b 8.32861374 _cell_length_c 3.97500600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999792 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy6FeTe2 _chemical_formula_sum 'Dy6 Fe1 Te2' _cell_volume 238.78875504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.60289900 0.00000000 0.50000000 1 Dy Dy1 1 0.39710100 0.39710100 0.50000000 1 Dy Dy2 1 0.00000000 0.60289900 0.50000000 1 Dy Dy3 1 0.00000000 0.23546400 0.00000000 1 Dy Dy4 1 0.76453600 0.76453600 0.00000000 1 Dy Dy5 1 0.23546400 0.00000000 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Te Te7 1 0.33333300 0.66666700 0.00000000 1 Te Te8 1 0.66666700 0.33333300 0.00000000 1 " 10454,mp-10454,False,0.032053141666666285,-0.6200101194444455,2000,"# generated using pymatgen data_SmTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42802437 _cell_length_b 8.42802437 _cell_length_c 8.42802437 _cell_angle_alpha 151.81943330 _cell_angle_beta 151.81943330 _cell_angle_gamma 40.27704863 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmTiGe _chemical_formula_sum 'Sm2 Ti2 Ge2' _cell_volume 133.24809201 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.67388800 0.67388800 0.00000000 1 Sm Sm1 1 0.32611200 0.32611200 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.50000000 1 Ge Ge4 1 0.11850100 0.11850100 0.00000000 1 Ge Ge5 1 0.88149900 0.88149900 0.00000000 1 " 10446,mp-10446,False,0.0,-0.7810607566666674,2000,"# generated using pymatgen data_Sc6NiTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.78385597 _cell_length_b 7.78385597 _cell_length_c 3.73823300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999974 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc6NiTe2 _chemical_formula_sum 'Sc6 Ni1 Te2' _cell_volume 196.14921858 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.23826500 0.00000000 0.50000000 1 Sc Sc1 1 0.76173500 0.76173500 0.50000000 1 Sc Sc2 1 0.00000000 0.23826500 0.50000000 1 Sc Sc3 1 0.60770400 0.00000000 0.00000000 1 Sc Sc4 1 0.39229600 0.39229600 0.00000000 1 Sc Sc5 1 0.00000000 0.60770400 0.00000000 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Te Te7 1 0.33333300 0.66666700 0.50000000 1 Te Te8 1 0.66666700 0.33333300 0.50000000 1 " 10408,mp-10408,False,0.0,-0.6172026612000003,2000,"# generated using pymatgen data_K2CN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09726656 _cell_length_b 4.09726656 _cell_length_c 5.91792972 _cell_angle_alpha 76.25820959 _cell_angle_beta 76.25820959 _cell_angle_gamma 89.51484818 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CN2 _chemical_formula_sum 'K2 C1 N2' _cell_volume 93.62058104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.67526600 0.67526600 0.70809300 1 K K1 1 0.32473400 0.32473400 0.29190700 1 C C2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.84761000 0.84761000 0.20645300 1 N N4 1 0.15239000 0.15239000 0.79354700 1 " 10409,mp-10409,False,0.008215563355262745,-1.7931538404440788,2000,"# generated using pymatgen data_Ba4Nd2Cd3Se10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.84893161 _cell_length_b 9.84893161 _cell_length_c 28.05450100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.17070926 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Nd2Cd3Se10 _chemical_formula_sum 'Ba8 Nd4 Cd6 Se20' _cell_volume 1185.65867588 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.59423700 0.40576300 0.33893500 1 Ba Ba1 1 0.40576300 0.59423700 0.83893500 1 Ba Ba2 1 0.57510100 0.42489900 0.15758600 1 Ba Ba3 1 0.42489900 0.57510100 0.65758600 1 Ba Ba4 1 0.16589900 0.83410100 0.60962500 1 Ba Ba5 1 0.83410100 0.16589900 0.10962500 1 Ba Ba6 1 0.16556600 0.83443400 0.89216100 1 Ba Ba7 1 0.83443400 0.16556600 0.39216100 1 Nd Nd8 1 0.50296000 0.49704000 0.49967600 1 Nd Nd9 1 0.49704000 0.50296000 0.99967600 1 Nd Nd10 1 0.08248200 0.91751800 0.75380000 1 Nd Nd11 1 0.91751800 0.08248200 0.25380000 1 Cd Cd12 1 0.21467100 0.78532900 0.23142300 1 Cd Cd13 1 0.78532900 0.21467100 0.73142300 1 Cd Cd14 1 0.15568000 0.84432000 0.46130600 1 Cd Cd15 1 0.84432000 0.15568000 0.96130600 1 Cd Cd16 1 0.14821800 0.85178200 0.04515000 1 Cd Cd17 1 0.85178200 0.14821800 0.54515000 1 Se Se18 1 0.42076600 0.57923400 0.32457600 1 Se Se19 1 0.57923400 0.42076600 0.82457600 1 Se Se20 1 0.40746000 0.59254000 0.18167600 1 Se Se21 1 0.59254000 0.40746000 0.68167600 1 Se Se22 1 0.34594900 0.65405100 0.49016000 1 Se Se23 1 0.65405100 0.34594900 0.99016000 1 Se Se24 1 0.34356400 0.65643600 0.01847300 1 Se Se25 1 0.65643600 0.34356400 0.51847300 1 Se Se26 1 0.23726400 0.76273600 0.76925800 1 Se Se27 1 0.76273600 0.23726400 0.26925800 1 Se Se28 1 0.20991800 0.79008200 0.37734100 1 Se Se29 1 0.79008200 0.20991800 0.87734100 1 Se Se30 1 0.20668400 0.79331600 0.13156400 1 Se Se31 1 0.79331600 0.20668400 0.63156400 1 Se Se32 1 0.07193000 0.92807000 0.24772300 1 Se Se33 1 0.92807000 0.07193000 0.74772300 1 Se Se34 1 0.01543900 0.98456100 0.42966500 1 Se Se35 1 0.98456100 0.01543900 0.92966500 1 Se Se36 1 0.99038600 0.00961400 0.57403100 1 Se Se37 1 0.00961400 0.99038600 0.07403100 1 " 10410,mp-10410,False,0.014439462499996836,-1.8879820005921055,2000,"# generated using pymatgen data_Ba4Sm2Cd3S10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39748991 _cell_length_b 9.39748991 _cell_length_c 27.02728900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.04139987 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Sm2Cd3S10 _chemical_formula_sum 'Ba8 Sm4 Cd6 S20' _cell_volume 1044.77842657 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.59588000 0.40412000 0.33879500 1 Ba Ba1 1 0.40412000 0.59588000 0.83879500 1 Ba Ba2 1 0.57592100 0.42407900 0.15660800 1 Ba Ba3 1 0.42407900 0.57592100 0.65660800 1 Ba Ba4 1 0.16320600 0.83679400 0.61050800 1 Ba Ba5 1 0.83679400 0.16320600 0.11050800 1 Ba Ba6 1 0.16271100 0.83728900 0.89088400 1 Ba Ba7 1 0.83728900 0.16271100 0.39088400 1 Sm Sm8 1 0.50282500 0.49717500 0.49974600 1 Sm Sm9 1 0.49717500 0.50282500 0.99974600 1 Sm Sm10 1 0.07966200 0.92033800 0.75358700 1 Sm Sm11 1 0.92033800 0.07966200 0.25358700 1 Cd Cd12 1 0.21754500 0.78245500 0.23148800 1 Cd Cd13 1 0.78245500 0.21754500 0.73148800 1 Cd Cd14 1 0.15971600 0.84028400 0.46210500 1 Cd Cd15 1 0.84028400 0.15971600 0.96210500 1 Cd Cd16 1 0.15403500 0.84596500 0.04434700 1 Cd Cd17 1 0.84596500 0.15403500 0.54434700 1 S S18 1 0.42336400 0.57663600 0.32213300 1 S S19 1 0.57663600 0.42336400 0.82213300 1 S S20 1 0.40976200 0.59023800 0.18316700 1 S S21 1 0.59023800 0.40976200 0.68316700 1 S S22 1 0.34748500 0.65251500 0.48998800 1 S S23 1 0.65251500 0.34748500 0.98998800 1 S S24 1 0.34476500 0.65523500 0.01859200 1 S S25 1 0.65523500 0.34476500 0.51859100 1 S S26 1 0.23313300 0.76686700 0.76699000 1 S S27 1 0.76686700 0.23313300 0.26699000 1 S S28 1 0.21121700 0.78878300 0.37817900 1 S S29 1 0.78878300 0.21121700 0.87817900 1 S S30 1 0.20756600 0.79243400 0.13141500 1 S S31 1 0.79243400 0.20756600 0.63141500 1 S S32 1 0.07397100 0.92602900 0.24703300 1 S S33 1 0.92602900 0.07397100 0.74703300 1 S S34 1 0.01690700 0.98309300 0.43223200 1 S S35 1 0.98309300 0.01690700 0.93223200 1 S S36 1 0.98798600 0.01201400 0.57175500 1 S S37 1 0.01201400 0.98798600 0.07175500 1 " 10412,mp-10412,False,0.013316094285714897,-0.630337930775862,2000,"# generated using pymatgen data_Mn(SbS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62177495 _cell_length_b 6.62177495 _cell_length_c 15.50278892 _cell_angle_alpha 67.36546323 _cell_angle_beta 67.36546323 _cell_angle_gamma 33.61474168 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(SbS2)2 _chemical_formula_sum 'Mn2 Sb4 S8' _cell_volume 344.57093920 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.50000000 1 Mn Mn1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 0.35403000 0.35403000 0.87336500 1 Sb Sb3 1 0.64597000 0.64597000 0.12663500 1 Sb Sb4 1 0.23155800 0.23155800 0.62419000 1 Sb Sb5 1 0.76844200 0.76844200 0.37581000 1 S S6 1 0.38654700 0.38654700 0.46054900 1 S S7 1 0.61345300 0.61345300 0.53945100 1 S S8 1 0.00580800 0.00580800 0.83670700 1 S S9 1 0.99419200 0.99419200 0.16329300 1 S S10 1 0.34526600 0.34526600 0.03734400 1 S S11 1 0.65473400 0.65473400 0.96265600 1 S S12 1 0.15819700 0.15819700 0.33330900 1 S S13 1 0.84180300 0.84180300 0.66669100 1 " 10413,mp-10413,False,0.43596958633333305,0.14369358041666658,2000,"# generated using pymatgen data_AgB(CN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79001400 _cell_length_b 5.79001400 _cell_length_c 5.79001400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgB(CN)4 _chemical_formula_sum 'Ag1 B1 C4 N4' _cell_volume 194.10594702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.50000000 1 B B1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.84166100 0.84166100 0.84166100 1 C C3 1 0.15833900 0.84166100 0.15833900 1 C C4 1 0.15833900 0.15833900 0.84166100 1 C C5 1 0.84166100 0.15833900 0.15833900 1 N N6 1 0.72570500 0.72570500 0.72570500 1 N N7 1 0.27429500 0.72570500 0.27429500 1 N N8 1 0.27429500 0.27429500 0.72570500 1 N N9 1 0.72570500 0.27429500 0.27429500 1 " 10415,mp-10415,False,0.016076742727272553,-0.8082025872727269,2000,"# generated using pymatgen data_Yb3(GePd)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10442424 _cell_length_b 8.10442424 _cell_length_c 8.10442424 _cell_angle_alpha 150.01632625 _cell_angle_beta 127.45912006 _cell_angle_gamma 61.68211253 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3(GePd)4 _chemical_formula_sum 'Yb3 Ge4 Pd4' _cell_volume 209.31426257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Yb Yb1 1 0.62689200 0.12689200 0.50000000 1 Yb Yb2 1 0.37310800 0.87310800 0.50000000 1 Ge Ge3 1 0.32259600 0.50000000 0.82259600 1 Ge Ge4 1 0.67740400 0.50000000 0.17740400 1 Ge Ge5 1 0.77943600 0.77943600 0.00000000 1 Ge Ge6 1 0.22056400 0.22056400 0.00000000 1 Pd Pd7 1 0.62630600 0.32533700 0.30096900 1 Pd Pd8 1 0.97563200 0.67466300 0.30096900 1 Pd Pd9 1 0.02436800 0.32533700 0.69903100 1 Pd Pd10 1 0.37369400 0.67466300 0.69903100 1 " 1191650,mp-1191650,False,0.03246350298295564,-1.7135171931818183,2000,"# generated using pymatgen data_VCuBi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07182900 _cell_length_b 7.25333667 _cell_length_c 7.83770214 _cell_angle_alpha 89.88332458 _cell_angle_beta 107.42343862 _cell_angle_gamma 107.71684009 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCuBi2O7 _chemical_formula_sum 'V2 Cu2 Bi4 O14' _cell_volume 312.21209660 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.89771800 0.72351200 0.07302300 1 V V1 1 0.10228200 0.27648800 0.92697700 1 Cu Cu2 1 0.00000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 Bi Bi4 1 0.47234800 0.86809100 0.70617400 1 Bi Bi5 1 0.52765200 0.13190900 0.29382600 1 Bi Bi6 1 0.51896700 0.37882700 0.72304600 1 Bi Bi7 1 0.48103300 0.62117300 0.27695400 1 O O8 1 0.76757800 0.50064800 0.13860000 1 O O9 1 0.23242200 0.49935200 0.86140000 1 O O10 1 0.76994500 0.87609700 0.14790200 1 O O11 1 0.23005500 0.12390300 0.85209800 1 O O12 1 0.22233800 0.80241500 0.16883300 1 O O13 1 0.77766200 0.19758500 0.83116700 1 O O14 1 0.77920200 0.69601500 0.83490300 1 O O15 1 0.22079800 0.30398500 0.16509700 1 O O16 1 0.32771100 0.57772800 0.51803700 1 O O17 1 0.67228900 0.42227200 0.48196300 1 O O18 1 0.05122100 0.76296300 0.57138900 1 O O19 1 0.94877900 0.23703700 0.42861100 1 O O20 1 0.33447700 0.08812000 0.51549400 1 O O21 1 0.66552300 0.91188000 0.48450600 1 " 10417,mp-10417,False,0.0,-1.8866991319999995,2000,"# generated using pymatgen data_KSbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89129370 _cell_length_b 5.89129370 _cell_length_c 5.67969395 _cell_angle_alpha 67.14782724 _cell_angle_beta 67.14782724 _cell_angle_gamma 94.86792240 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSbO2 _chemical_formula_sum 'K2 Sb2 O4' _cell_volume 160.82031482 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.63663700 0.36336300 0.25000000 1 K K1 1 0.36336300 0.63663700 0.75000000 1 Sb Sb2 1 0.90695900 0.09304100 0.75000000 1 Sb Sb3 1 0.09304100 0.90695900 0.25000000 1 O O4 1 0.76607200 0.86863300 0.22028900 1 O O5 1 0.13136700 0.23392800 0.27971100 1 O O6 1 0.86863300 0.76607200 0.72028900 1 O O7 1 0.23392800 0.13136700 0.77971100 1 " 10418,mp-10418,False,0.0,-1.864373579375,2000,"# generated using pymatgen data_RbSbO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20979984 _cell_length_b 6.20979984 _cell_length_c 5.67690963 _cell_angle_alpha 68.68928354 _cell_angle_beta 68.68928354 _cell_angle_gamma 98.35085067 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSbO2 _chemical_formula_sum 'Rb2 Sb2 O4' _cell_volume 180.03816349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.64284100 0.35715900 0.25000000 1 Rb Rb1 1 0.35715900 0.64284100 0.75000000 1 Sb Sb2 1 0.91514800 0.08485200 0.75000000 1 Sb Sb3 1 0.08485200 0.91514800 0.25000000 1 O O4 1 0.77575700 0.86985600 0.21243700 1 O O5 1 0.13014400 0.22424300 0.28756300 1 O O6 1 0.86985600 0.77575700 0.71243700 1 O O7 1 0.22424300 0.13014400 0.78756300 1 " 10450,mp-10450,False,0.0,-0.6830041783333337,2000,"# generated using pymatgen data_PrAlGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99938840 _cell_length_b 7.99938840 _cell_length_c 7.99938840 _cell_angle_alpha 148.78619909 _cell_angle_beta 148.78619909 _cell_angle_gamma 44.72610546 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAlGe _chemical_formula_sum 'Pr2 Al2 Ge2' _cell_volume 137.05485173 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.16672100 0.16672100 0.00000000 1 Pr Pr1 1 0.91672100 0.41672100 0.50000000 1 Al Al2 1 0.58277200 0.58277200 0.00000000 1 Al Al3 1 0.33277200 0.83277200 0.50000000 1 Ge Ge4 1 0.49900700 0.99900700 0.50000000 1 Ge Ge5 1 0.74900700 0.74900700 0.00000000 1 " 10419,mp-10419,False,0.0,-0.4153742701508616,2000,"# generated using pymatgen data_Na4ReN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28895427 _cell_length_b 6.28895427 _cell_length_c 8.93019510 _cell_angle_alpha 68.27536834 _cell_angle_beta 68.27536834 _cell_angle_gamma 57.99332246 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4ReN3 _chemical_formula_sum 'Na8 Re2 N6' _cell_volume 271.36479735 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.37404100 0.00306200 0.86462700 1 Na Na1 1 0.56398400 0.20558800 0.47295500 1 Na Na2 1 0.46703700 0.74264300 0.54306500 1 Na Na3 1 0.74264300 0.46703700 0.04306500 1 Na Na4 1 0.63114700 0.95987800 0.13850900 1 Na Na5 1 0.95987800 0.63114700 0.63850900 1 Na Na6 1 0.20558800 0.56398400 0.97295500 1 Na Na7 1 0.00306200 0.37404100 0.36462700 1 Re Re8 1 0.15561300 0.86417700 0.24998700 1 Re Re9 1 0.86417700 0.15561300 0.74998700 1 N N10 1 0.45484100 0.62408800 0.31149300 1 N N11 1 0.62408800 0.45484100 0.81149300 1 N N12 1 0.86063600 0.83092000 0.35419500 1 N N13 1 0.83092000 0.86063600 0.85419500 1 N N14 1 0.14738500 0.17336200 0.13306800 1 N N15 1 0.17336200 0.14738500 0.63306800 1 " 10422,mp-10422,False,0.4175672779166666,0.2510639083620685,2000,"# generated using pymatgen data_NaAuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81066300 _cell_length_b 3.81066300 _cell_length_c 5.24604400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAuC2 _chemical_formula_sum 'Na1 Au1 C2' _cell_volume 76.17860494 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.00000000 0.00000000 0.61894300 1 C C3 1 0.00000000 0.00000000 0.38105700 1 " 10423,mp-10423,False,0.33550672160416717,0.17401619175000071,2000,"# generated using pymatgen data_KAuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34328200 _cell_length_b 4.34328200 _cell_length_c 5.24089600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAuC2 _chemical_formula_sum 'K1 Au1 C2' _cell_volume 98.86477854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.00000000 0.00000000 0.61908400 1 C C3 1 0.00000000 0.00000000 0.38091600 1 " 1125,mp-1125,False,0.05556722166666628,-1.4481975582638889,2000,"# generated using pymatgen data_Li2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80822900 _cell_length_b 6.31091000 _cell_length_c 7.26217700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2S _chemical_formula_sum 'Li8 S4' _cell_volume 174.53473556 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.85881100 0.07131800 1 Li Li1 1 0.75000000 0.14118900 0.92868200 1 Li Li2 1 0.25000000 0.35881100 0.42868200 1 Li Li3 1 0.75000000 0.64118900 0.57131800 1 Li Li4 1 0.75000000 0.02241400 0.33440500 1 Li Li5 1 0.25000000 0.97758600 0.66559500 1 Li Li6 1 0.75000000 0.52241400 0.16559500 1 Li Li7 1 0.25000000 0.47758600 0.83440500 1 S S8 1 0.25000000 0.24502500 0.11117200 1 S S9 1 0.75000000 0.75497500 0.88882800 1 S S10 1 0.25000000 0.74502500 0.38882800 1 S S11 1 0.75000000 0.25497500 0.61117200 1 " 1202175,mp-1202175,False,0.8386851229865444,-0.5854808150374814,2000,"# generated using pymatgen data_Cs2BaH6(NO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51130200 _cell_length_b 8.29334300 _cell_length_c 13.53076100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2BaH6(NO6)2 _chemical_formula_sum 'Cs4 Ba2 H12 N4 O24' _cell_volume 730.66732982 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.32771100 0.50000000 0.86067200 1 Cs Cs1 1 0.67228900 0.50000000 0.13932800 1 Cs Cs2 1 0.82771100 0.00000000 0.63932800 1 Cs Cs3 1 0.17228900 0.00000000 0.36067200 1 Ba Ba4 1 0.50000000 0.50000000 0.50000000 1 Ba Ba5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.16465700 0.50000000 0.30885300 1 H H7 1 0.83534300 0.50000000 0.69114700 1 H H8 1 0.66465700 0.00000000 0.19114700 1 H H9 1 0.33534300 0.00000000 0.80885300 1 H H10 1 0.02197000 0.40147700 0.39024200 1 H H11 1 0.97803000 0.40147700 0.60975800 1 H H12 1 0.52197000 0.09852300 0.10975800 1 H H13 1 0.47803000 0.09852300 0.89024200 1 H H14 1 0.97803000 0.59852300 0.60975800 1 H H15 1 0.02197000 0.59852300 0.39024200 1 H H16 1 0.47803000 0.90147700 0.89024200 1 H H17 1 0.52197000 0.90147700 0.10975800 1 N N18 1 0.11561600 0.50000000 0.38044400 1 N N19 1 0.88438400 0.50000000 0.61955600 1 N N20 1 0.61561600 0.00000000 0.11955600 1 N N21 1 0.38438400 0.00000000 0.88044400 1 O O22 1 0.32676600 0.18530600 0.64127000 1 O O23 1 0.67323400 0.18530600 0.35873000 1 O O24 1 0.82676600 0.31469400 0.85873000 1 O O25 1 0.17323400 0.31469400 0.14127000 1 O O26 1 0.67323400 0.81469400 0.35873000 1 O O27 1 0.32676600 0.81469400 0.64127000 1 O O28 1 0.17323400 0.68530600 0.14127000 1 O O29 1 0.82676600 0.68530600 0.85873000 1 O O30 1 0.47966900 0.28804200 0.67022000 1 O O31 1 0.52033100 0.28804200 0.32978000 1 O O32 1 0.97966900 0.21195800 0.82978000 1 O O33 1 0.02033100 0.21195800 0.17022000 1 O O34 1 0.52033100 0.71195800 0.32978000 1 O O35 1 0.47966900 0.71195800 0.67022000 1 O O36 1 0.02033100 0.78804200 0.17022000 1 O O37 1 0.97966900 0.78804200 0.82978000 1 O O38 1 0.22532000 0.23487600 0.55767200 1 O O39 1 0.77468000 0.23487600 0.44232800 1 O O40 1 0.72532000 0.26512400 0.94232800 1 O O41 1 0.27468000 0.26512400 0.05767200 1 O O42 1 0.77468000 0.76512400 0.44232800 1 O O43 1 0.22532000 0.76512400 0.55767200 1 O O44 1 0.27468000 0.73487600 0.05767200 1 O O45 1 0.72532000 0.73487600 0.94232800 1 " 1205384,mp-1205384,False,0.0010886254166670994,-1.6815855383333336,2000,"# generated using pymatgen data_LaTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57998400 _cell_length_b 9.26867300 _cell_length_c 9.26924600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTe2 _chemical_formula_sum 'La4 Te8' _cell_volume 393.48295978 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.97510900 0.75000000 0.72670800 1 La La1 1 0.02489100 0.25000000 0.72670800 1 La La2 1 0.50000000 0.00000000 0.27292500 1 La La3 1 0.50000000 0.50000000 0.27292500 1 Te Te4 1 0.00000000 0.00000000 0.00127200 1 Te Te5 1 0.00000000 0.50000000 0.00127200 1 Te Te6 1 0.43388500 0.75000000 0.99962600 1 Te Te7 1 0.56611500 0.25000000 0.99962600 1 Te Te8 1 0.99384900 0.75000000 0.36660900 1 Te Te9 1 0.00615100 0.25000000 0.36660900 1 Te Te10 1 0.50000000 0.00000000 0.63332400 1 Te Te11 1 0.50000000 0.50000000 0.63332400 1 " 1106304,mp-1106304,False,0.0063012094166667865,-2.528551819333334,2000,"# generated using pymatgen data_TmNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53103500 _cell_length_b 5.15877200 _cell_length_c 9.01167326 _cell_angle_alpha 55.34947931 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmNiO3 _chemical_formula_sum 'Tm4 Ni4 O12' _cell_volume 211.52687155 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.57786600 0.72788500 0.75083700 1 Tm Tm1 1 0.92213400 0.72788500 0.25083700 1 Tm Tm2 1 0.42213400 0.27211500 0.24916300 1 Tm Tm3 1 0.07786600 0.27211500 0.74916300 1 Ni Ni4 1 0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.50000000 0.00000000 1 Ni Ni6 1 0.50000000 0.00000000 0.00000000 1 Ni Ni7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.96222600 0.86806300 0.74413900 1 O O9 1 0.53777400 0.86806300 0.24413900 1 O O10 1 0.03777400 0.13193700 0.25586100 1 O O11 1 0.46222600 0.13193700 0.75586100 1 O O12 1 0.81304600 0.64325300 0.55416000 1 O O13 1 0.68695400 0.64325300 0.05416000 1 O O14 1 0.18695400 0.35674700 0.44584000 1 O O15 1 0.31304600 0.35674700 0.94584000 1 O O16 1 0.70165000 0.24117200 0.44228600 1 O O17 1 0.79835000 0.24117200 0.94228600 1 O O18 1 0.29835000 0.75882800 0.55771400 1 O O19 1 0.20165000 0.75882800 0.05771400 1 " 19727,mp-19727,False,0.0,-0.06425045374999971,2000,"# generated using pymatgen data_PbCN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92452000 _cell_length_b 5.59567000 _cell_length_c 12.42091600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbCN2 _chemical_formula_sum 'Pb4 C4 N8' _cell_volume 272.76727550 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.25000000 0.38282900 0.62865400 1 Pb Pb1 1 0.75000000 0.61717100 0.37134600 1 Pb Pb2 1 0.25000000 0.88282900 0.87134600 1 Pb Pb3 1 0.75000000 0.11717100 0.12865400 1 C C4 1 0.25000000 0.11920500 0.40013100 1 C C5 1 0.75000000 0.88079500 0.59986900 1 C C6 1 0.25000000 0.61920500 0.09986900 1 C C7 1 0.75000000 0.38079500 0.90013100 1 N N8 1 0.75000000 0.17367600 0.93821200 1 N N9 1 0.25000000 0.82632400 0.06178800 1 N N10 1 0.75000000 0.67367600 0.56178800 1 N N11 1 0.25000000 0.32632400 0.43821200 1 N N12 1 0.75000000 0.57972300 0.85889900 1 N N13 1 0.25000000 0.42027700 0.14110100 1 N N14 1 0.75000000 0.07972300 0.64110100 1 N N15 1 0.25000000 0.92027700 0.35889900 1 " 10444,mp-10444,False,0.022759044126984485,-3.4114769383333328,2000,"# generated using pymatgen data_Ca2Al2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18263960 _cell_length_b 8.18263960 _cell_length_c 8.18263960 _cell_angle_alpha 142.31503095 _cell_angle_beta 140.98667691 _cell_angle_gamma 55.36241838 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Al2O5 _chemical_formula_sum 'Ca4 Al4 O10' _cell_volume 209.28981750 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.91794600 0.88842300 0.02162500 1 Ca Ca1 1 0.08205400 0.10367900 0.97047700 1 Ca Ca2 1 0.36679800 0.38842300 0.97047700 1 Ca Ca3 1 0.63320200 0.60367900 0.02162500 1 Al Al4 1 0.50000000 0.00291800 0.50291800 1 Al Al5 1 0.00000000 0.50291800 0.50291800 1 Al Al6 1 0.67515800 0.20446100 0.37961900 1 Al Al7 1 0.32484200 0.70446100 0.52930400 1 O O8 1 0.25817700 0.26250000 0.49945300 1 O O9 1 0.74182300 0.24127500 0.00432300 1 O O10 1 0.26304700 0.76250000 0.00432300 1 O O11 1 0.73695300 0.74127500 0.49945300 1 O O12 1 0.61303900 0.86844400 0.98148300 1 O O13 1 0.38696100 0.36844400 0.25540400 1 O O14 1 0.91596300 0.37698100 0.57598600 1 O O15 1 0.08403700 0.66002300 0.46101800 1 O O16 1 0.69900500 0.16002300 0.57598600 1 O O17 1 0.30099500 0.87698100 0.46101800 1 " 10445,mp-10445,False,0.0,-0.7170975299999998,2000,"# generated using pymatgen data_Sc6FeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72070331 _cell_length_b 7.72070331 _cell_length_c 3.80567900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999407 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc6FeTe2 _chemical_formula_sum 'Sc6 Fe1 Te2' _cell_volume 196.46108525 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.23297600 0.00000000 0.50000000 1 Sc Sc1 1 0.76702400 0.76702400 0.50000000 1 Sc Sc2 1 0.00000000 0.23297600 0.50000000 1 Sc Sc3 1 0.61682500 0.00000000 0.00000000 1 Sc Sc4 1 0.38317500 0.38317500 0.00000000 1 Sc Sc5 1 0.00000000 0.61682500 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.00000000 1 Te Te7 1 0.33333300 0.66666700 0.50000000 1 Te Te8 1 0.66666700 0.33333300 0.50000000 1 " 10421,mp-10421,False,0.329795550937499,0.1783943531250003,2000,"# generated using pymatgen data_RbAuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58104200 _cell_length_b 4.58104200 _cell_length_c 5.24153100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAuC2 _chemical_formula_sum 'Rb1 Au1 C2' _cell_volume 109.99848551 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.00000000 0.00000000 0.61914400 1 C C3 1 0.00000000 0.00000000 0.38085600 1 " 10405,mp-10405,False,0.0,-0.28742513999999986,2000,"# generated using pymatgen data_Yb(AlSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14857446 _cell_length_b 4.14857446 _cell_length_c 7.05170800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000727 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(AlSi)2 _chemical_formula_sum 'Yb1 Al2 Si2' _cell_volume 105.10483586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.36835000 1 Al Al2 1 0.33333300 0.66666700 0.63165000 1 Si Si3 1 0.66666700 0.33333300 0.73834000 1 Si Si4 1 0.33333300 0.66666700 0.26166000 1 " 10517,mp-10517,False,0.0,-3.083547691363636,2000,"# generated using pymatgen data_LiScP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.52197500 _cell_length_b 5.01522900 _cell_length_c 7.11600187 _cell_angle_alpha 71.08441612 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiScP2O7 _chemical_formula_sum 'Li2 Sc2 P4 O14' _cell_volume 287.71131267 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.35368300 0.18304400 0.34111300 1 Li Li1 1 0.85368300 0.81695600 0.65888700 1 Sc Sc2 1 0.00080600 0.21128500 0.26823400 1 Sc Sc3 1 0.50080600 0.78871500 0.73176600 1 P P4 1 0.17930100 0.59897200 0.53259700 1 P P5 1 0.28709500 0.21969700 0.91989600 1 P P6 1 0.78709500 0.78030300 0.08010400 1 P P7 1 0.67930100 0.40102800 0.46740300 1 O O8 1 0.33021600 0.96413700 0.86125300 1 O O9 1 0.15778400 0.40385800 0.76264600 1 O O10 1 0.65778400 0.59614200 0.23735400 1 O O11 1 0.53923800 0.19823500 0.50593500 1 O O12 1 0.03923800 0.80176500 0.49406500 1 O O13 1 0.67705400 0.59798400 0.59276700 1 O O14 1 0.20257300 0.14403900 0.12071800 1 O O15 1 0.70257300 0.85596100 0.87928200 1 O O16 1 0.17705400 0.40201600 0.40723300 1 O O17 1 0.83588600 0.24214100 0.48455000 1 O O18 1 0.42936400 0.40662500 0.91783600 1 O O19 1 0.33588600 0.75785900 0.51545000 1 O O20 1 0.92936400 0.59337500 0.08216400 1 O O21 1 0.83021600 0.03586300 0.13874700 1 " 10520,mp-10520,False,0.023202995714290964,-3.4171650309523804,2000,"# generated using pymatgen data_LiNdTiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74738300 _cell_length_b 3.74738300 _cell_length_c 12.24777800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNdTiO4 _chemical_formula_sum 'Li2 Nd2 Ti2 O8' _cell_volume 171.99406874 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 Nd Nd2 1 0.00000000 0.50000000 0.11585500 1 Nd Nd3 1 0.50000000 0.00000000 0.88414500 1 Ti Ti4 1 0.00000000 0.50000000 0.70977300 1 Ti Ti5 1 0.50000000 0.00000000 0.29022700 1 O O6 1 0.00000000 0.50000000 0.92524200 1 O O7 1 0.50000000 0.00000000 0.07475800 1 O O8 1 0.00000000 0.50000000 0.56287700 1 O O9 1 0.50000000 0.00000000 0.43712300 1 O O10 1 0.00000000 0.00000000 0.75050000 1 O O11 1 0.50000000 0.50000000 0.75050000 1 O O12 1 0.50000000 0.50000000 0.24950000 1 O O13 1 0.00000000 0.00000000 0.24950000 1 " 1200903,mp-1200903,False,0.2875571643750021,-1.9955588571296294,2000,"# generated using pymatgen data_Y(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53086748 _cell_length_b 8.53086748 _cell_length_c 9.65583800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 125.59120767 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(CO3)2 _chemical_formula_sum 'Y4 C8 O24' _cell_volume 571.43710240 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.69850600 0.30149400 0.25000000 1 Y Y1 1 0.30149400 0.69850600 0.75000000 1 Y Y2 1 0.28939300 0.71060700 0.25000000 1 Y Y3 1 0.71060700 0.28939300 0.75000000 1 C C4 1 0.59873000 0.61126400 0.24091200 1 C C5 1 0.61126400 0.59873000 0.75908800 1 C C6 1 0.40127000 0.38873600 0.74091200 1 C C7 1 0.38873600 0.40127000 0.25908800 1 C C8 1 0.08045500 0.52677500 0.00091100 1 C C9 1 0.52677500 0.08045500 0.99908900 1 C C10 1 0.91954500 0.47322500 0.50091100 1 C C11 1 0.47322500 0.91954500 0.49908900 1 O O12 1 0.74021500 0.60205000 0.24141800 1 O O13 1 0.60205000 0.74021500 0.75858200 1 O O14 1 0.25978500 0.39795000 0.74141800 1 O O15 1 0.39795000 0.25978500 0.25858200 1 O O16 1 0.58918800 0.75124100 0.22880600 1 O O17 1 0.75124100 0.58918800 0.77119400 1 O O18 1 0.41081200 0.24875900 0.72880600 1 O O19 1 0.24875900 0.41081200 0.27119400 1 O O20 1 0.99215200 0.49349400 0.11766600 1 O O21 1 0.49349400 0.99215200 0.88233400 1 O O22 1 0.00784800 0.50650600 0.61766600 1 O O23 1 0.50650600 0.00784800 0.38233400 1 O O24 1 0.26758400 0.62722000 0.00397700 1 O O25 1 0.62722000 0.26758400 0.99602300 1 O O26 1 0.73241600 0.37278000 0.50397700 1 O O27 1 0.37278000 0.73241600 0.49602300 1 O O28 1 0.99937400 0.47708000 0.88085600 1 O O29 1 0.47708000 0.99937400 0.11914400 1 O O30 1 0.00062600 0.52292000 0.38085600 1 O O31 1 0.52292000 0.00062600 0.61914400 1 O O32 1 0.85512300 0.14487700 0.25000000 1 O O33 1 0.14487700 0.85512300 0.75000000 1 O O34 1 0.12714700 0.87285300 0.25000000 1 O O35 1 0.87285300 0.12714700 0.75000000 1 " 4597,mp-4597,False,0.031724843939393566,-0.45464479186507845,2000,"# generated using pymatgen data_Y2B5Pd14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.41905056 _cell_length_b 10.41905056 _cell_length_c 10.41905056 _cell_angle_alpha 133.03590103 _cell_angle_beta 133.03590103 _cell_angle_gamma 68.59777306 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2B5Pd14 _chemical_formula_sum 'Y4 B10 Pd28' _cell_volume 593.41041129 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.78394300 0.78394300 0.00000000 1 Y Y1 1 0.53394300 0.03394300 0.50000000 1 Y Y2 1 0.96605700 0.46605700 0.50000000 1 Y Y3 1 0.21605700 0.21605700 0.00000000 1 B B4 1 0.25000000 0.75000000 0.50000000 1 B B5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.37500000 0.33580500 0.46080500 1 B B7 1 0.08580500 0.12500000 0.46080500 1 B B8 1 0.66419500 0.62500000 0.53919500 1 B B9 1 0.87500000 0.91419500 0.53919500 1 B B10 1 0.37500000 0.91419500 0.03919500 1 B B11 1 0.66419500 0.12500000 0.03919500 1 B B12 1 0.08580500 0.62500000 0.96080500 1 B B13 1 0.87500000 0.33580500 0.96080500 1 Pd Pd14 1 0.80757000 0.47627700 0.66870700 1 Pd Pd15 1 0.86113700 0.19243000 0.66870700 1 Pd Pd16 1 0.31278800 0.31278800 0.62557700 1 Pd Pd17 1 0.06278800 0.93721200 0.50000000 1 Pd Pd18 1 0.43721200 0.56278800 0.50000000 1 Pd Pd19 1 0.68721200 0.68721200 0.37442300 1 Pd Pd20 1 0.43721200 0.93721200 0.87442300 1 Pd Pd21 1 0.68721200 0.31278800 0.00000000 1 Pd Pd22 1 0.31278800 0.68721200 0.00000000 1 Pd Pd23 1 0.06278800 0.56278800 0.12557700 1 Pd Pd24 1 0.37500000 0.62500000 0.75000000 1 Pd Pd25 1 0.37500000 0.12500000 0.75000000 1 Pd Pd26 1 0.37500000 0.62500000 0.25000000 1 Pd Pd27 1 0.87500000 0.62500000 0.25000000 1 Pd Pd28 1 0.80757000 0.13886300 0.33129300 1 Pd Pd29 1 0.88886300 0.05757000 0.83129300 1 Pd Pd30 1 0.22627700 0.05757000 0.16870700 1 Pd Pd31 1 0.94243000 0.77372300 0.83129300 1 Pd Pd32 1 0.94243000 0.11113700 0.16870700 1 Pd Pd33 1 0.52372300 0.19243000 0.33129300 1 Pd Pd34 1 0.56951200 0.35568900 0.21382300 1 Pd Pd35 1 0.64431100 0.85813400 0.21382300 1 Pd Pd36 1 0.64431100 0.43048800 0.78617700 1 Pd Pd37 1 0.18048800 0.89431100 0.28617700 1 Pd Pd38 1 0.60813400 0.89431100 0.71382300 1 Pd Pd39 1 0.10568900 0.39186600 0.28617700 1 Pd Pd40 1 0.10568900 0.81951200 0.71382300 1 Pd Pd41 1 0.14186600 0.35568900 0.78617700 1 " 1201622,mp-1201622,False,0.0,-0.8722525224999997,2000,"# generated using pymatgen data_BPBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60911700 _cell_length_b 11.93483500 _cell_length_c 13.34284500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPBr6 _chemical_formula_sum 'B4 P4 Br24' _cell_volume 1211.71120015 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.43660900 0.75000000 0.85570800 1 B B1 1 0.06339100 0.75000000 0.35570800 1 B B2 1 0.56339100 0.25000000 0.14429200 1 B B3 1 0.93660900 0.25000000 0.64429200 1 P P4 1 0.69566000 0.75000000 0.89682300 1 P P5 1 0.80434000 0.75000000 0.39682300 1 P P6 1 0.30434000 0.25000000 0.10317700 1 P P7 1 0.19566000 0.25000000 0.60317700 1 Br Br8 1 0.87866000 0.75000000 0.77006100 1 Br Br9 1 0.62134000 0.75000000 0.27006100 1 Br Br10 1 0.12134000 0.25000000 0.22993900 1 Br Br11 1 0.37866000 0.25000000 0.72993900 1 Br Br12 1 0.31206400 0.75000000 0.98722400 1 Br Br13 1 0.18793600 0.75000000 0.48722400 1 Br Br14 1 0.68793600 0.25000000 0.01277600 1 Br Br15 1 0.81206400 0.25000000 0.51277600 1 Br Br16 1 0.40769200 0.89005200 0.77674000 1 Br Br17 1 0.09230800 0.60994800 0.27674000 1 Br Br18 1 0.59230800 0.39005200 0.22326000 1 Br Br19 1 0.90769200 0.10994800 0.72326000 1 Br Br20 1 0.59230800 0.10994800 0.22326000 1 Br Br21 1 0.90769200 0.39005200 0.72326000 1 Br Br22 1 0.40769200 0.60994800 0.77674000 1 Br Br23 1 0.09230800 0.89005200 0.27674000 1 Br Br24 1 0.76581600 0.89667900 0.98764400 1 Br Br25 1 0.73418400 0.60332100 0.48764400 1 Br Br26 1 0.23418400 0.39667900 0.01235600 1 Br Br27 1 0.26581600 0.10332100 0.51235600 1 Br Br28 1 0.23418400 0.10332100 0.01235600 1 Br Br29 1 0.26581600 0.39667900 0.51235600 1 Br Br30 1 0.76581600 0.60332100 0.98764400 1 Br Br31 1 0.73418400 0.89667900 0.48764400 1 " 11026,mp-11026,False,0.012804760491142986,-0.1259464779347826,2000,"# generated using pymatgen data_Rb3Hg20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.56955000 _cell_length_b 11.56955000 _cell_length_c 11.56955000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Hg20 _chemical_formula_sum 'Rb6 Hg40' _cell_volume 1548.63618241 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.25000000 0.50000000 1 Rb Rb1 1 0.50000000 0.00000000 0.25000000 1 Rb Rb2 1 0.50000000 0.00000000 0.75000000 1 Rb Rb3 1 0.75000000 0.50000000 0.00000000 1 Rb Rb4 1 0.25000000 0.50000000 0.00000000 1 Rb Rb5 1 0.00000000 0.75000000 0.50000000 1 Hg Hg6 1 0.86718400 0.00000000 0.74145500 1 Hg Hg7 1 0.63281600 0.24145500 0.50000000 1 Hg Hg8 1 0.36718400 0.24145500 0.50000000 1 Hg Hg9 1 0.36718400 0.75854500 0.50000000 1 Hg Hg10 1 0.75000000 0.00000000 0.50000000 1 Hg Hg11 1 0.50000000 0.63281600 0.24145500 1 Hg Hg12 1 0.74145500 0.86718400 0.00000000 1 Hg Hg13 1 0.25000000 0.25000000 0.25000000 1 Hg Hg14 1 0.25854500 0.13281600 0.00000000 1 Hg Hg15 1 0.50000000 0.25000000 0.00000000 1 Hg Hg16 1 0.50000000 0.36718400 0.24145500 1 Hg Hg17 1 0.25000000 0.75000000 0.75000000 1 Hg Hg18 1 0.00000000 0.25854500 0.86718400 1 Hg Hg19 1 0.74145500 0.13281600 0.00000000 1 Hg Hg20 1 0.13281600 0.00000000 0.25854500 1 Hg Hg21 1 0.50000000 0.63281600 0.75854500 1 Hg Hg22 1 0.25000000 0.75000000 0.25000000 1 Hg Hg23 1 0.75854500 0.50000000 0.63281600 1 Hg Hg24 1 0.25000000 0.00000000 0.50000000 1 Hg Hg25 1 0.24145500 0.50000000 0.36718400 1 Hg Hg26 1 0.24145500 0.50000000 0.63281600 1 Hg Hg27 1 0.75000000 0.75000000 0.25000000 1 Hg Hg28 1 0.00000000 0.25854500 0.13281600 1 Hg Hg29 1 0.63281600 0.75854500 0.50000000 1 Hg Hg30 1 0.25000000 0.25000000 0.75000000 1 Hg Hg31 1 0.00000000 0.00000000 0.00000000 1 Hg Hg32 1 0.50000000 0.36718400 0.75854500 1 Hg Hg33 1 0.25854500 0.86718400 0.00000000 1 Hg Hg34 1 0.75000000 0.25000000 0.75000000 1 Hg Hg35 1 0.00000000 0.50000000 0.75000000 1 Hg Hg36 1 0.00000000 0.50000000 0.25000000 1 Hg Hg37 1 0.00000000 0.74145500 0.13281600 1 Hg Hg38 1 0.75000000 0.25000000 0.25000000 1 Hg Hg39 1 0.75854500 0.50000000 0.36718400 1 Hg Hg40 1 0.50000000 0.75000000 0.00000000 1 Hg Hg41 1 0.50000000 0.50000000 0.50000000 1 Hg Hg42 1 0.00000000 0.74145500 0.86718400 1 Hg Hg43 1 0.86718400 0.00000000 0.25854500 1 Hg Hg44 1 0.75000000 0.75000000 0.75000000 1 Hg Hg45 1 0.13281600 0.00000000 0.74145500 1 " 11027,mp-11027,False,0.0023572880150901643,-0.14731332516491752,2000,"# generated using pymatgen data_Cs3Hg20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.65423000 _cell_length_b 11.65423000 _cell_length_c 11.65423000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Hg20 _chemical_formula_sum 'Cs6 Hg40' _cell_volume 1582.89006896 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.25000000 0.50000000 1 Cs Cs1 1 0.00000000 0.75000000 0.50000000 1 Cs Cs2 1 0.50000000 0.00000000 0.75000000 1 Cs Cs3 1 0.50000000 0.00000000 0.25000000 1 Cs Cs4 1 0.75000000 0.50000000 0.00000000 1 Cs Cs5 1 0.25000000 0.50000000 0.00000000 1 Hg Hg6 1 0.50000000 0.63459400 0.75498000 1 Hg Hg7 1 0.36540600 0.75498000 0.50000000 1 Hg Hg8 1 0.63459400 0.24502000 0.50000000 1 Hg Hg9 1 0.00000000 0.25498000 0.13459400 1 Hg Hg10 1 0.13459400 0.00000000 0.25498000 1 Hg Hg11 1 0.86540600 0.00000000 0.25498000 1 Hg Hg12 1 0.00000000 0.74502000 0.86540600 1 Hg Hg13 1 0.86540600 0.00000000 0.74502000 1 Hg Hg14 1 0.00000000 0.74502000 0.13459400 1 Hg Hg15 1 0.00000000 0.25498000 0.86540600 1 Hg Hg16 1 0.13459400 0.00000000 0.74502000 1 Hg Hg17 1 0.25498000 0.86540600 0.00000000 1 Hg Hg18 1 0.74502000 0.13459400 0.00000000 1 Hg Hg19 1 0.74502000 0.86540600 0.00000000 1 Hg Hg20 1 0.63459400 0.75498000 0.50000000 1 Hg Hg21 1 0.36540600 0.24502000 0.50000000 1 Hg Hg22 1 0.50000000 0.36540600 0.75498000 1 Hg Hg23 1 0.50000000 0.36540600 0.24502000 1 Hg Hg24 1 0.24502000 0.50000000 0.63459400 1 Hg Hg25 1 0.24502000 0.50000000 0.36540600 1 Hg Hg26 1 0.25000000 0.25000000 0.25000000 1 Hg Hg27 1 0.75000000 0.25000000 0.75000000 1 Hg Hg28 1 0.75000000 0.75000000 0.25000000 1 Hg Hg29 1 0.25000000 0.75000000 0.75000000 1 Hg Hg30 1 0.75000000 0.75000000 0.75000000 1 Hg Hg31 1 0.25000000 0.75000000 0.25000000 1 Hg Hg32 1 0.25000000 0.25000000 0.75000000 1 Hg Hg33 1 0.75000000 0.25000000 0.25000000 1 Hg Hg34 1 0.25000000 0.00000000 0.50000000 1 Hg Hg35 1 0.75000000 0.00000000 0.50000000 1 Hg Hg36 1 0.00000000 0.50000000 0.25000000 1 Hg Hg37 1 0.00000000 0.50000000 0.75000000 1 Hg Hg38 1 0.50000000 0.75000000 0.00000000 1 Hg Hg39 1 0.50000000 0.25000000 0.00000000 1 Hg Hg40 1 0.50000000 0.63459400 0.24502000 1 Hg Hg41 1 0.75498000 0.50000000 0.36540600 1 Hg Hg42 1 0.75498000 0.50000000 0.63459400 1 Hg Hg43 1 0.25498000 0.13459400 0.00000000 1 Hg Hg44 1 0.50000000 0.50000000 0.50000000 1 Hg Hg45 1 0.00000000 0.00000000 0.00000000 1 " 11028,mp-11028,False,0.005426866571428546,-0.20301877885714287,2000,"# generated using pymatgen data_K3Hg11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.86504446 _cell_length_b 9.86504446 _cell_length_c 9.86504446 _cell_angle_alpha 148.71344680 _cell_angle_beta 112.44029497 _cell_angle_gamma 76.33166177 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Hg11 _chemical_formula_sum 'K3 Hg11' _cell_volume 452.66580534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.30688700 0.30688700 0.00000000 1 K K1 1 0.69311300 0.69311300 0.00000000 1 K K2 1 0.00000000 0.00000000 0.00000000 1 Hg Hg3 1 0.41862500 0.13383000 0.28479600 1 Hg Hg4 1 0.97021600 0.33060800 0.63960700 1 Hg Hg5 1 0.02978400 0.66939200 0.36039300 1 Hg Hg6 1 0.30899900 0.66939200 0.63960700 1 Hg Hg7 1 0.69100100 0.33060800 0.36039300 1 Hg Hg8 1 0.70009200 0.50000000 0.20009200 1 Hg Hg9 1 0.29990800 0.50000000 0.79990800 1 Hg Hg10 1 0.50000000 0.00000000 0.50000000 1 Hg Hg11 1 0.58137500 0.86617000 0.71520400 1 Hg Hg12 1 0.15096600 0.86617000 0.28479600 1 Hg Hg13 1 0.84903400 0.13383000 0.71520400 1 " 11073,mp-11073,False,0.0,-0.45938145499999994,2000,"# generated using pymatgen data_Ti3In3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34845277 _cell_length_b 7.34845277 _cell_length_c 3.08256600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000694 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3In3Rh2 _chemical_formula_sum 'Ti3 In3 Rh2' _cell_volume 144.15668930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.41739600 0.00000000 0.50000000 1 Ti Ti1 1 0.58260400 0.58260400 0.50000000 1 Ti Ti2 1 0.00000000 0.41739600 0.50000000 1 In In3 1 0.76281000 0.00000000 0.00000000 1 In In4 1 0.23719000 0.23719000 0.00000000 1 In In5 1 0.00000000 0.76281000 0.00000000 1 Rh Rh6 1 0.33333300 0.66666700 0.00000000 1 Rh Rh7 1 0.66666700 0.33333300 0.00000000 1 " 11080,mp-11080,False,0.0,-0.7156661349999996,2000,"# generated using pymatgen data_YbMgAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43107800 _cell_length_b 7.29539700 _cell_length_c 8.70539000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbMgAu _chemical_formula_sum 'Yb4 Mg4 Au4' _cell_volume 281.41455608 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.75000000 0.96254000 0.67507100 1 Yb Yb1 1 0.25000000 0.53746000 0.17507100 1 Yb Yb2 1 0.75000000 0.46254000 0.82492900 1 Yb Yb3 1 0.25000000 0.03746000 0.32492900 1 Mg Mg4 1 0.25000000 0.13766400 0.94032800 1 Mg Mg5 1 0.25000000 0.63766400 0.55967200 1 Mg Mg6 1 0.75000000 0.86233600 0.05967200 1 Mg Mg7 1 0.75000000 0.36233600 0.44032800 1 Au Au8 1 0.25000000 0.25925300 0.62876000 1 Au Au9 1 0.25000000 0.75925300 0.87124000 1 Au Au10 1 0.75000000 0.24074700 0.12876000 1 Au Au11 1 0.75000000 0.74074700 0.37124000 1 " 11171,mp-11171,False,0.0,-2.1292325097916662,2000,"# generated using pymatgen data_LiRhF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46280828 _cell_length_b 5.46280828 _cell_length_c 5.46280804 _cell_angle_alpha 56.43069711 _cell_angle_beta 56.43069711 _cell_angle_gamma 56.43070117 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRhF6 _chemical_formula_sum 'Li1 Rh1 F6' _cell_volume 105.76123225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.36024300 0.76161800 0.11846200 1 F F3 1 0.76161800 0.11846200 0.36024300 1 F F4 1 0.88153800 0.63975700 0.23838200 1 F F5 1 0.11846200 0.36024300 0.76161800 1 F F6 1 0.23838200 0.88153800 0.63975700 1 F F7 1 0.63975700 0.23838200 0.88153800 1 " 18731,mp-18731,False,0.10574521714284302,-1.5369024714285717,2000,"# generated using pymatgen data_Fe3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11071411 _cell_length_b 5.11071411 _cell_length_c 10.00110100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.42714176 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3O4 _chemical_formula_sum 'Fe6 O8' _cell_volume 144.45537351 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.61800100 0.38199900 0.25000000 1 Fe Fe1 1 0.38199900 0.61800100 0.75000000 1 Fe Fe2 1 0.86780200 0.13219800 0.42476400 1 Fe Fe3 1 0.13219800 0.86780200 0.57523600 1 Fe Fe4 1 0.86780200 0.13219800 0.07523600 1 Fe Fe5 1 0.13219800 0.86780200 0.92476400 1 O O6 1 0.50000000 0.50000000 0.50000000 1 O O7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.96143600 0.03856400 0.25000000 1 O O9 1 0.03856400 0.96143600 0.75000000 1 O O10 1 0.77145600 0.22854400 0.61249300 1 O O11 1 0.22854400 0.77145600 0.38750700 1 O O12 1 0.77145600 0.22854400 0.88750700 1 O O13 1 0.22854400 0.77145600 0.11249300 1 " 11172,mp-11172,False,0.0,-2.2197794097916663,2000,"# generated using pymatgen data_LiIrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49673255 _cell_length_b 5.49673255 _cell_length_c 5.49673228 _cell_angle_alpha 56.70411123 _cell_angle_beta 56.70411123 _cell_angle_gamma 56.70410818 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIrF6 _chemical_formula_sum 'Li1 Ir1 F6' _cell_volume 108.49785630 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Ir Ir1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.23905800 0.64522800 0.87466900 1 F F3 1 0.87466900 0.23905800 0.64522800 1 F F4 1 0.35477200 0.12533100 0.76094200 1 F F5 1 0.64522800 0.87466900 0.23905800 1 F F6 1 0.12533100 0.76094200 0.35477200 1 F F7 1 0.76094200 0.35477200 0.12533100 1 " 1190186,mp-1190186,False,0.019419653333335063,-3.7941972833333324,2000,"# generated using pymatgen data_ZrO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16361100 _cell_length_b 5.33505800 _cell_length_c 10.21395300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrO2 _chemical_formula_sum 'Zr8 O16' _cell_volume 281.37565411 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75230700 0.96511300 0.38448000 1 Zr Zr1 1 0.24769300 0.53488700 0.88448000 1 Zr Zr2 1 0.74769300 0.46511300 0.61552000 1 Zr Zr3 1 0.25230700 0.03488700 0.11552000 1 Zr Zr4 1 0.24769300 0.03488700 0.61552000 1 Zr Zr5 1 0.75230700 0.46511300 0.11552000 1 Zr Zr6 1 0.25230700 0.53488700 0.38448000 1 Zr Zr7 1 0.74769300 0.96511300 0.88448000 1 O O8 1 0.99839400 0.26115600 0.47830200 1 O O9 1 0.00160600 0.23884400 0.97830200 1 O O10 1 0.50160600 0.76115600 0.52169800 1 O O11 1 0.49839400 0.73884400 0.02169800 1 O O12 1 0.00160600 0.73884400 0.52169800 1 O O13 1 0.99839400 0.76115600 0.02169800 1 O O14 1 0.49839400 0.23884400 0.47830200 1 O O15 1 0.50160600 0.26115600 0.97830200 1 O O16 1 0.62511400 0.62774200 0.28878800 1 O O17 1 0.37488600 0.87225800 0.78878800 1 O O18 1 0.87488600 0.12774200 0.71121200 1 O O19 1 0.12511400 0.37225800 0.21121200 1 O O20 1 0.37488600 0.37225800 0.71121200 1 O O21 1 0.62511400 0.12774200 0.21121200 1 O O22 1 0.12511400 0.87225800 0.28878800 1 O O23 1 0.87488600 0.62774200 0.78878800 1 " 1190083,mp-1190083,False,0.17097017574999818,-1.9280291588333327,2000,"# generated using pymatgen data_VCdPO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53106406 _cell_length_b 6.98180300 _cell_length_c 7.47966538 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.67403393 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VCdPO7 _chemical_formula_sum 'V2 Cd2 P2 O14' _cell_volume 276.69574495 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.54437100 0.53161100 0.03891100 1 V V1 1 0.45562900 0.03161100 0.96108900 1 Cd Cd2 1 0.99259200 0.00019300 0.51009600 1 Cd Cd3 1 0.00740800 0.50019300 0.48990400 1 P P4 1 0.55424800 0.74839100 0.65917400 1 P P5 1 0.44575200 0.24839100 0.34082600 1 O O6 1 0.27864100 0.75507200 0.53384500 1 O O7 1 0.72135900 0.25507200 0.46615500 1 O O8 1 0.83272800 0.58478400 0.17496500 1 O O9 1 0.16727200 0.08478400 0.82503500 1 O O10 1 0.75102400 0.74235200 0.55007000 1 O O11 1 0.24897600 0.24235200 0.44993000 1 O O12 1 0.78080200 0.96996700 0.18233800 1 O O13 1 0.21919800 0.46996700 0.81766200 1 O O14 1 0.59618500 0.56060900 0.78237900 1 O O15 1 0.40381500 0.06060900 0.21762100 1 O O16 1 0.60819000 0.93116800 0.78403100 1 O O17 1 0.39181000 0.43116800 0.21596900 1 O O18 1 0.38129200 0.74965400 0.00363400 1 O O19 1 0.61870800 0.24965400 0.99636600 1 " 11980,mp-11980,False,0.0,-3.4326005328663793,2000,"# generated using pymatgen data_CsNbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45525690 _cell_length_b 5.45525690 _cell_length_c 5.45525623 _cell_angle_alpha 96.11115910 _cell_angle_beta 96.11115910 _cell_angle_gamma 96.11116000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNbF6 _chemical_formula_sum 'Cs1 Nb1 F6' _cell_volume 159.36431719 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.50000000 0.50000000 0.50000000 1 F F2 1 0.30152500 0.20924100 0.58112300 1 F F3 1 0.20924100 0.58112300 0.30152500 1 F F4 1 0.41887700 0.69847500 0.79075900 1 F F5 1 0.79075900 0.41887700 0.69847500 1 F F6 1 0.69847500 0.79075900 0.41887700 1 F F7 1 0.58112300 0.30152500 0.20924100 1 " 11965,mp-11965,False,0.0,-0.6600353179999999,2000,"# generated using pymatgen data_Ce2CdPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82922800 _cell_length_b 7.82922800 _cell_length_c 3.83330000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2CdPd2 _chemical_formula_sum 'Ce4 Cd2 Pd4' _cell_volume 234.96906590 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.32762100 0.82762100 0.50000000 1 Ce Ce1 1 0.82762100 0.67237900 0.50000000 1 Ce Ce2 1 0.17237900 0.32762100 0.50000000 1 Ce Ce3 1 0.67237900 0.17237900 0.50000000 1 Cd Cd4 1 0.00000000 0.00000000 0.00000000 1 Cd Cd5 1 0.50000000 0.50000000 0.00000000 1 Pd Pd6 1 0.36968800 0.13031200 0.00000000 1 Pd Pd7 1 0.86968800 0.36968800 0.00000000 1 Pd Pd8 1 0.13031200 0.63031200 0.00000000 1 Pd Pd9 1 0.63031200 0.86968800 0.00000000 1 " 4952,mp-4952,False,0.0,-0.31216888899999945,2000,"# generated using pymatgen data_La2MgNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62320000 _cell_length_b 7.62320000 _cell_length_c 3.90301900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgNi2 _chemical_formula_sum 'La4 Mg2 Ni4' _cell_volume 226.81683882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.32776000 0.82776000 0.50000000 1 La La1 1 0.82776000 0.67224000 0.50000000 1 La La2 1 0.17224000 0.32776000 0.50000000 1 La La3 1 0.67224000 0.17224000 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Ni Ni6 1 0.12206700 0.62206700 0.00000000 1 Ni Ni7 1 0.62206700 0.87793300 0.00000000 1 Ni Ni8 1 0.87793300 0.37793300 0.00000000 1 Ni Ni9 1 0.37793300 0.12206700 0.00000000 1 " 4800,mp-4800,False,0.0038877774999992454,-0.9901013847826093,2000,"# generated using pymatgen data_Ca11(CN5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.57016200 _cell_length_b 14.57016200 _cell_length_c 3.61379900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca11(CN5)2 _chemical_formula_sum 'Ca22 C4 N20' _cell_volume 767.17201902 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.60633900 0.88172500 0.00000000 1 Ca Ca1 1 0.39366100 0.11827500 0.00000000 1 Ca Ca2 1 0.61827500 0.10633900 0.50000000 1 Ca Ca3 1 0.38172500 0.89366100 0.50000000 1 Ca Ca4 1 0.88172500 0.60633900 0.00000000 1 Ca Ca5 1 0.10633900 0.61827500 0.50000000 1 Ca Ca6 1 0.89366100 0.38172500 0.50000000 1 Ca Ca7 1 0.11827500 0.39366100 0.00000000 1 Ca Ca8 1 0.16725200 0.83274800 0.00000000 1 Ca Ca9 1 0.33274800 0.33274800 0.50000000 1 Ca Ca10 1 0.66725200 0.66725200 0.50000000 1 Ca Ca11 1 0.83274800 0.16725200 0.00000000 1 Ca Ca12 1 0.70478800 0.48042800 0.00000000 1 Ca Ca13 1 0.29521200 0.51957200 0.00000000 1 Ca Ca14 1 0.01957200 0.20478800 0.50000000 1 Ca Ca15 1 0.98042800 0.79521200 0.50000000 1 Ca Ca16 1 0.48042800 0.70478800 0.00000000 1 Ca Ca17 1 0.20478800 0.01957200 0.50000000 1 Ca Ca18 1 0.79521200 0.98042800 0.50000000 1 Ca Ca19 1 0.51957200 0.29521200 0.00000000 1 Ca Ca20 1 0.50000000 0.50000000 0.50000000 1 Ca Ca21 1 0.00000000 0.00000000 0.00000000 1 C C22 1 0.81579800 0.81579800 0.00000000 1 C C23 1 0.31579800 0.68420200 0.50000000 1 C C24 1 0.68420200 0.31579800 0.50000000 1 C C25 1 0.18420200 0.18420200 0.00000000 1 N N26 1 0.87626500 0.87626500 0.00000000 1 N N27 1 0.37626500 0.62373500 0.50000000 1 N N28 1 0.62373500 0.37626500 0.50000000 1 N N29 1 0.12373500 0.12373500 0.00000000 1 N N30 1 0.75584100 0.75584100 0.00000000 1 N N31 1 0.25584100 0.74415900 0.50000000 1 N N32 1 0.74415900 0.25584100 0.50000000 1 N N33 1 0.24415900 0.24415900 0.00000000 1 N N34 1 0.31123000 0.97201100 0.00000000 1 N N35 1 0.68877000 0.02798900 0.00000000 1 N N36 1 0.52798900 0.81123000 0.50000000 1 N N37 1 0.47201100 0.18877000 0.50000000 1 N N38 1 0.97201100 0.31123000 0.00000000 1 N N39 1 0.81123000 0.52798900 0.50000000 1 N N40 1 0.18877000 0.47201100 0.50000000 1 N N41 1 0.02798900 0.68877000 0.00000000 1 N N42 1 0.58976900 0.58976900 0.00000000 1 N N43 1 0.08976900 0.91023100 0.50000000 1 N N44 1 0.41023100 0.41023100 0.00000000 1 N N45 1 0.91023100 0.08976900 0.50000000 1 " 11964,mp-11964,False,0.0,-0.9401975040000004,2000,"# generated using pymatgen data_Ce2CdPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.86963700 _cell_length_b 7.86963700 _cell_length_c 3.75796200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2CdPt2 _chemical_formula_sum 'Ce4 Cd2 Pt4' _cell_volume 232.73504553 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.16961800 0.33038200 0.50000000 1 Ce Ce1 1 0.33038200 0.83038200 0.50000000 1 Ce Ce2 1 0.83038200 0.66961800 0.50000000 1 Ce Ce3 1 0.66961800 0.16961800 0.50000000 1 Cd Cd4 1 0.50000000 0.50000000 0.00000000 1 Cd Cd5 1 0.00000000 0.00000000 0.00000000 1 Pt Pt6 1 0.63234900 0.86765100 0.00000000 1 Pt Pt7 1 0.13234900 0.63234900 0.00000000 1 Pt Pt8 1 0.86765100 0.36765100 0.00000000 1 Pt Pt9 1 0.36765100 0.13234900 0.00000000 1 " 1722,mp-1722,False,0.0,-0.030846618571428612,2000,"# generated using pymatgen data_Zn13Fe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61718850 _cell_length_b 6.61718850 _cell_length_c 5.06607678 _cell_angle_alpha 81.22330498 _cell_angle_beta 81.22330498 _cell_angle_gamma 70.62850275 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn13Fe _chemical_formula_sum 'Zn13 Fe1' _cell_volume 205.57977129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.38542500 0.38542500 0.93786500 1 Zn Zn2 1 0.61457500 0.61457500 0.06213500 1 Zn Zn3 1 0.77725300 0.77725300 0.37554600 1 Zn Zn4 1 0.22274700 0.22274700 0.62445400 1 Zn Zn5 1 0.21351500 0.63493300 0.31399800 1 Zn Zn6 1 0.36506700 0.78648500 0.68600200 1 Zn Zn7 1 0.78648500 0.36506700 0.68600200 1 Zn Zn8 1 0.63493300 0.21351500 0.31399800 1 Zn Zn9 1 0.00476100 0.64399700 0.79963000 1 Zn Zn10 1 0.35600300 0.99523900 0.20037000 1 Zn Zn11 1 0.99523900 0.35600300 0.20037000 1 Zn Zn12 1 0.64399700 0.00476100 0.79963000 1 Fe Fe13 1 0.00000000 0.00000000 0.50000000 1 " 1205449,mp-1205449,False,0.0,-2.1914982217333328,2000,"# generated using pymatgen data_K3TiCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58664000 _cell_length_b 12.35409300 _cell_length_c 12.73076868 _cell_angle_alpha 70.82298892 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3TiCl6 _chemical_formula_sum 'K12 Ti4 Cl24' _cell_volume 1126.99171619 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.43321000 0.38587600 0.82144100 1 K K1 1 0.93321000 0.11412400 0.17855900 1 K K2 1 0.56679000 0.61412400 0.17855900 1 K K3 1 0.06679000 0.88587600 0.82144100 1 K K4 1 0.56266300 0.73565100 0.81521500 1 K K5 1 0.06266300 0.76434900 0.18478500 1 K K6 1 0.43733700 0.26434900 0.18478500 1 K K7 1 0.93733700 0.23565100 0.81521500 1 K K8 1 0.52890200 0.86100000 0.40143500 1 K K9 1 0.02890200 0.63900000 0.59856500 1 K K10 1 0.47109800 0.13900000 0.59856500 1 K K11 1 0.97109800 0.36100000 0.40143500 1 Ti Ti12 1 0.00000000 0.50000000 0.00000000 1 Ti Ti13 1 0.50000000 0.00000000 0.00000000 1 Ti Ti14 1 0.00000000 0.00000000 0.50000000 1 Ti Ti15 1 0.50000000 0.50000000 0.50000000 1 Cl Cl16 1 0.20278600 0.50594600 0.14607100 1 Cl Cl17 1 0.70278600 0.99405400 0.85392900 1 Cl Cl18 1 0.79721400 0.49405400 0.85392900 1 Cl Cl19 1 0.29721400 0.00594600 0.14607100 1 Cl Cl20 1 0.20616500 0.60259500 0.85436700 1 Cl Cl21 1 0.70616500 0.89740500 0.14563300 1 Cl Cl22 1 0.79383500 0.39740500 0.14563300 1 Cl Cl23 1 0.29383500 0.10259500 0.85436700 1 Cl Cl24 1 0.86896900 0.68174100 0.99923600 1 Cl Cl25 1 0.36896900 0.81825900 0.00076400 1 Cl Cl26 1 0.13103100 0.31825900 0.00076400 1 Cl Cl27 1 0.63103100 0.18174100 0.99923600 1 Cl Cl28 1 0.27181000 0.90564100 0.59885200 1 Cl Cl29 1 0.77181000 0.59435900 0.40114800 1 Cl Cl30 1 0.72819000 0.09435900 0.40114800 1 Cl Cl31 1 0.22819000 0.40564100 0.59885200 1 Cl Cl32 1 0.00897500 0.87942300 0.38508000 1 Cl Cl33 1 0.50897500 0.62057700 0.61492000 1 Cl Cl34 1 0.99102500 0.12057700 0.61492000 1 Cl Cl35 1 0.49102500 0.37942300 0.38508000 1 Cl Cl36 1 0.68114500 0.35604800 0.62911900 1 Cl Cl37 1 0.18114500 0.14395200 0.37088100 1 Cl Cl38 1 0.31885500 0.64395200 0.37088100 1 Cl Cl39 1 0.81885500 0.85604800 0.62911900 1 " 1201472,mp-1201472,False,0.0,-1.8961418185991379,2000,"# generated using pymatgen data_Cs3SbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96410100 _cell_length_b 9.46303500 _cell_length_c 13.15372500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3SbO4 _chemical_formula_sum 'Cs12 Sb4 O16' _cell_volume 866.85062252 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.70274000 0.00688100 0.14406100 1 Cs Cs1 1 0.79726000 0.49311900 0.64406100 1 Cs Cs2 1 0.29726000 0.50688100 0.85593900 1 Cs Cs3 1 0.20274000 0.99311900 0.35593900 1 Cs Cs4 1 0.29726000 0.99311900 0.85593900 1 Cs Cs5 1 0.20274000 0.50688100 0.35593900 1 Cs Cs6 1 0.70274000 0.49311900 0.14406100 1 Cs Cs7 1 0.79726000 0.00688100 0.64406100 1 Cs Cs8 1 0.15510700 0.25000000 0.08191000 1 Cs Cs9 1 0.34489300 0.25000000 0.58191000 1 Cs Cs10 1 0.84489300 0.75000000 0.91809000 1 Cs Cs11 1 0.65510700 0.75000000 0.41809000 1 Sb Sb12 1 0.27812300 0.75000000 0.11416800 1 Sb Sb13 1 0.22187700 0.75000000 0.61416800 1 Sb Sb14 1 0.72187700 0.25000000 0.88583200 1 Sb Sb15 1 0.77812300 0.25000000 0.38583200 1 O O16 1 0.43218400 0.75000000 0.23544500 1 O O17 1 0.06781600 0.75000000 0.73544500 1 O O18 1 0.56781600 0.25000000 0.76455500 1 O O19 1 0.93218400 0.25000000 0.26455500 1 O O20 1 0.44930300 0.75000000 0.99913100 1 O O21 1 0.05069700 0.75000000 0.49913100 1 O O22 1 0.55069700 0.25000000 0.00086900 1 O O23 1 0.94930300 0.25000000 0.50086900 1 O O24 1 0.12374700 0.58247600 0.11222700 1 O O25 1 0.37625300 0.91752400 0.61222700 1 O O26 1 0.87625300 0.08247600 0.88777300 1 O O27 1 0.62374700 0.41752400 0.38777300 1 O O28 1 0.87625300 0.41752400 0.88777300 1 O O29 1 0.62374700 0.08247600 0.38777300 1 O O30 1 0.12374700 0.91752400 0.11222700 1 O O31 1 0.37625300 0.58247600 0.61222700 1 " 10518,mp-10518,False,0.002354118039775699,-0.9016081883219694,2000,"# generated using pymatgen data_KVP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53624858 _cell_length_b 6.53624858 _cell_length_c 6.62362285 _cell_angle_alpha 84.66665163 _cell_angle_beta 84.66665163 _cell_angle_gamma 96.99982094 _symmetry_Int_Tables_number 1 _chemical_formula_structural KVP2S7 _chemical_formula_sum 'K1 V1 P2 S7' _cell_volume 278.09173729 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.11230400 0.88769600 0.50000000 1 V V1 1 0.49776200 0.50223800 0.00000000 1 P P2 1 0.05202400 0.34875200 0.91902400 1 P P3 1 0.65124800 0.94797600 0.08097600 1 S S4 1 0.98179600 0.01820400 0.00000000 1 S S5 1 0.53724500 0.18111900 0.21728200 1 S S6 1 0.31216700 0.36819200 0.72215700 1 S S7 1 0.63180800 0.68783300 0.27784300 1 S S8 1 0.15205500 0.47368900 0.17025500 1 S S9 1 0.52631100 0.84794500 0.82974500 1 S S10 1 0.81888100 0.46275500 0.78271800 1 " 1644,mp-1644,False,0.24704451999999932,-1.0341824275000002,2000,"# generated using pymatgen data_PrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14287900 _cell_length_b 4.14287900 _cell_length_c 3.46437800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrSb _chemical_formula_sum 'Pr1 Sb1' _cell_volume 59.46066614 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 " 4586,mp-4586,False,0.0,-0.925177128333333,2000,"# generated using pymatgen data_LiAlTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49403570 _cell_length_b 7.49403570 _cell_length_c 7.49403570 _cell_angle_alpha 129.26376017 _cell_angle_beta 129.26376017 _cell_angle_gamma 74.58654115 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlTe2 _chemical_formula_sum 'Li2 Al2 Te4' _cell_volume 245.83092630 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.75000000 0.50000000 1 Li Li1 1 0.50000000 0.50000000 0.00000000 1 Al Al2 1 0.75000000 0.25000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 Te Te4 1 0.87500000 0.89286000 0.51786000 1 Te Te5 1 0.10714000 0.62500000 0.98214000 1 Te Te6 1 0.64286000 0.12500000 0.01786000 1 Te Te7 1 0.37500000 0.35714000 0.48214000 1 " 10523,mp-10523,False,0.03358393333333254,-3.564237214166667,2000,"# generated using pymatgen data_CeSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89359974 _cell_length_b 5.89359974 _cell_length_c 5.89359974 _cell_angle_alpha 106.48031182 _cell_angle_beta 106.48031182 _cell_angle_gamma 115.63447404 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSiO4 _chemical_formula_sum 'Ce2 Si2 O8' _cell_volume 156.20476467 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.50000000 0.00000000 1 Ce Ce1 1 0.75000000 0.25000000 0.50000000 1 Si Si2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.25000000 0.75000000 0.50000000 1 O O4 1 0.83081500 0.65203200 0.82121600 1 O O5 1 0.25959900 0.58081500 0.67878400 1 O O6 1 0.90203200 0.58081500 0.32121600 1 O O7 1 0.83081500 0.00959900 0.17878400 1 O O8 1 0.99040100 0.16918500 0.82121600 1 O O9 1 0.41918500 0.09796800 0.67878400 1 O O10 1 0.41918500 0.74040100 0.32121600 1 O O11 1 0.34796800 0.16918500 0.17878400 1 " 10527,mp-10527,False,0.0,-0.7088575386666662,2000,"# generated using pymatgen data_Y2AlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61782238 _cell_length_b 5.61782238 _cell_length_c 5.61782238 _cell_angle_alpha 137.63582618 _cell_angle_beta 117.41320318 _cell_angle_gamma 78.50507204 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2AlSi2 _chemical_formula_sum 'Y2 Al1 Si2' _cell_volume 103.07098915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.71110600 0.21110600 0.50000000 1 Y Y1 1 0.28889400 0.78889400 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.28900000 0.50000000 0.78900000 1 Si Si4 1 0.71100000 0.50000000 0.21100000 1 " 10528,mp-10528,False,0.0,-0.6910223020000004,2000,"# generated using pymatgen data_Ho2AlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58086436 _cell_length_b 5.58086436 _cell_length_c 5.58086436 _cell_angle_alpha 137.48467780 _cell_angle_beta 117.26227248 _cell_angle_gamma 78.74587284 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2AlSi2 _chemical_formula_sum 'Ho2 Al1 Si2' _cell_volume 101.43890129 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.71112300 0.21112300 0.50000000 1 Ho Ho1 1 0.28887700 0.78887700 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.28912500 0.50000000 0.78912500 1 Si Si4 1 0.71087500 0.50000000 0.21087500 1 " 10529,mp-10529,False,0.0,-0.6877031019999997,2000,"# generated using pymatgen data_Er2AlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55508089 _cell_length_b 5.55508089 _cell_length_c 5.55508089 _cell_angle_alpha 137.41416894 _cell_angle_beta 117.02416253 _cell_angle_gamma 79.01040873 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2AlSi2 _chemical_formula_sum 'Er2 Al1 Si2' _cell_volume 100.34821546 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.71115400 0.21115400 0.50000000 1 Er Er1 1 0.28884600 0.78884600 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.28913800 0.50000000 0.78913800 1 Si Si4 1 0.71086200 0.50000000 0.21086200 1 " 10530,mp-10530,False,0.0,-0.6813341346666661,2000,"# generated using pymatgen data_Tm2AlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52566244 _cell_length_b 5.52566244 _cell_length_c 5.52566244 _cell_angle_alpha 137.31637801 _cell_angle_beta 116.87946164 _cell_angle_gamma 79.20920957 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2AlSi2 _chemical_formula_sum 'Tm2 Al1 Si2' _cell_volume 99.04055393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.71117500 0.21117500 0.50000000 1 Tm Tm1 1 0.28882500 0.78882500 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.28904200 0.50000000 0.78904200 1 Si Si4 1 0.71095800 0.50000000 0.21095800 1 " 10531,mp-10531,False,0.0,-0.6641184419999995,2000,"# generated using pymatgen data_Lu2AlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47190219 _cell_length_b 5.47190219 _cell_length_c 5.47190219 _cell_angle_alpha 137.20292570 _cell_angle_beta 116.48199959 _cell_angle_gamma 79.64880938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2AlSi2 _chemical_formula_sum 'Lu2 Al1 Si2' _cell_volume 96.65688477 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.71118700 0.21118700 0.50000000 1 Lu Lu1 1 0.28881300 0.78881300 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.28928000 0.50000000 0.78928000 1 Si Si4 1 0.71072000 0.50000000 0.21072000 1 " 10532,mp-10532,False,0.02368624649999873,-0.4093326839999996,2000,"# generated using pymatgen data_Yb2AlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82302900 _cell_length_b 6.82302900 _cell_length_c 4.58687400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2AlSi2 _chemical_formula_sum 'Yb4 Al2 Si4' _cell_volume 213.53606959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.32532800 0.82532800 0.50000000 1 Yb Yb1 1 0.82532800 0.67467200 0.50000000 1 Yb Yb2 1 0.17467200 0.32532800 0.50000000 1 Yb Yb3 1 0.67467200 0.17467200 0.50000000 1 Al Al4 1 0.50000000 0.50000000 0.00000000 1 Al Al5 1 0.00000000 0.00000000 0.00000000 1 Si Si6 1 0.62379400 0.87620600 0.00000000 1 Si Si7 1 0.87620600 0.37620600 0.00000000 1 Si Si8 1 0.37620600 0.12379400 0.00000000 1 Si Si9 1 0.12379400 0.62379400 0.00000000 1 " 10533,mp-10533,False,0.0,-1.623816896979167,2000,"# generated using pymatgen data_YCuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96218900 _cell_length_b 6.26498400 _cell_length_c 13.48884700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuS2 _chemical_formula_sum 'Y4 Cu4 S8' _cell_volume 334.83433283 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.25000000 0.50002200 0.13351500 1 Y Y1 1 0.75000000 0.49997800 0.86648500 1 Y Y2 1 0.75000000 0.00002200 0.36648500 1 Y Y3 1 0.25000000 0.99997800 0.63351500 1 Cu Cu4 1 0.25000000 0.12581700 0.95547400 1 Cu Cu5 1 0.75000000 0.62581700 0.54452600 1 Cu Cu6 1 0.75000000 0.87418300 0.04452600 1 Cu Cu7 1 0.25000000 0.37418300 0.45547400 1 S S8 1 0.25000000 0.25808300 0.79639700 1 S S9 1 0.75000000 0.74191700 0.20360300 1 S S10 1 0.75000000 0.75808300 0.70360300 1 S S11 1 0.25000000 0.24191700 0.29639700 1 S S12 1 0.25000000 0.74742000 0.96051300 1 S S13 1 0.25000000 0.75258000 0.46051300 1 S S14 1 0.75000000 0.24742000 0.53948700 1 S S15 1 0.75000000 0.25258000 0.03948700 1 " 1080679,mp-1080679,False,0.0038688037499996497,-3.5794084685416667,2000,"# generated using pymatgen data_LiTaF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57142866 _cell_length_b 5.57142866 _cell_length_c 5.57142928 _cell_angle_alpha 58.76482493 _cell_angle_beta 58.76482493 _cell_angle_gamma 58.76482127 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaF6 _chemical_formula_sum 'Li1 Ta1 F6' _cell_volume 118.83810534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.31677500 0.16544900 0.75956300 1 F F3 1 0.75956300 0.31677500 0.16544900 1 F F4 1 0.16544900 0.75956300 0.31677500 1 F F5 1 0.68322500 0.83455100 0.24043700 1 F F6 1 0.24043700 0.68322500 0.83455100 1 F F7 1 0.83455100 0.24043700 0.68322500 1 " 19788,mp-19788,False,0.0,-0.7958992409999993,2000,"# generated using pymatgen data_Tb2Ge2Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84136195 _cell_length_b 5.84136195 _cell_length_c 10.26403180 _cell_angle_alpha 63.65648088 _cell_angle_beta 63.65648088 _cell_angle_gamma 43.24330334 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Ge2Ru _chemical_formula_sum 'Tb4 Ge4 Ru2' _cell_volume 210.83805671 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.31578200 0.31578200 0.61204800 1 Tb Tb1 1 0.68421800 0.68421800 0.38795200 1 Tb Tb2 1 0.50195500 0.50195500 0.82632400 1 Tb Tb3 1 0.49804500 0.49804500 0.17367600 1 Ge Ge4 1 0.14584400 0.14584400 0.93556100 1 Ge Ge5 1 0.85415600 0.85415600 0.06443900 1 Ge Ge6 1 0.01052600 0.01052600 0.62495300 1 Ge Ge7 1 0.98947400 0.98947400 0.37504700 1 Ru Ru8 1 0.22855100 0.22855100 0.12793400 1 Ru Ru9 1 0.77144900 0.77144900 0.87206600 1 " 13986,mp-13986,False,0.0,-2.4193545007407407,2000,"# generated using pymatgen data_Li2PtF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73547600 _cell_length_b 4.73547600 _cell_length_c 9.32613100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2PtF6 _chemical_formula_sum 'Li4 Pt2 F12' _cell_volume 209.13599710 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.33645700 1 Li Li1 1 0.50000000 0.50000000 0.83645700 1 Li Li2 1 0.00000000 0.00000000 0.66354300 1 Li Li3 1 0.50000000 0.50000000 0.16354300 1 Pt Pt4 1 0.50000000 0.50000000 0.50000000 1 Pt Pt5 1 0.00000000 0.00000000 0.00000000 1 F F6 1 0.30770500 0.69229500 0.66084500 1 F F7 1 0.19229500 0.19229500 0.83915500 1 F F8 1 0.70489000 0.29511000 0.00000000 1 F F9 1 0.79511000 0.79511000 0.50000000 1 F F10 1 0.29511000 0.70489000 0.00000000 1 F F11 1 0.20489000 0.20489000 0.50000000 1 F F12 1 0.19229500 0.19229500 0.16084500 1 F F13 1 0.30770500 0.69229500 0.33915500 1 F F14 1 0.80770500 0.80770500 0.83915500 1 F F15 1 0.69229500 0.30770500 0.66084500 1 F F16 1 0.80770500 0.80770500 0.16084500 1 F F17 1 0.69229500 0.30770500 0.33915500 1 " 13560,mp-13560,False,0.1361681550000018,-0.36825841049999897,2000,"# generated using pymatgen data_YB2Pd7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99418520 _cell_length_b 5.99418520 _cell_length_c 5.99418520 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YB2Pd7 _chemical_formula_sum 'Y1 B2 Pd7' _cell_volume 152.29143274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.75000000 0.75000000 0.75000000 1 B B2 1 0.25000000 0.25000000 0.25000000 1 Pd Pd3 1 0.50000000 0.00000000 0.50000000 1 Pd Pd4 1 0.00000000 0.00000000 0.50000000 1 Pd Pd5 1 0.50000000 0.50000000 0.00000000 1 Pd Pd6 1 0.50000000 0.50000000 0.50000000 1 Pd Pd7 1 0.00000000 0.50000000 0.50000000 1 Pd Pd8 1 0.50000000 0.00000000 0.00000000 1 Pd Pd9 1 0.00000000 0.50000000 0.00000000 1 " 1182082,mp-1182082,False,0.42304404020833797,-2.8160687581249997,2000,"# generated using pymatgen data_CaAl(OF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97771800 _cell_length_b 6.81246392 _cell_length_c 7.06145267 _cell_angle_alpha 97.85664078 _cell_angle_beta 93.78255747 _cell_angle_gamma 108.87985067 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl(OF2)2 _chemical_formula_sum 'Ca2 Al2 O4 F8' _cell_volume 222.89104984 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.64547000 0.64136700 0.76713700 1 Ca Ca1 1 0.35453000 0.35863300 0.23286300 1 Al Al2 1 0.01223400 0.20728800 0.70221500 1 Al Al3 1 0.98776600 0.79271200 0.29778500 1 O O4 1 0.18067100 0.72875800 0.78399000 1 O O5 1 0.81932900 0.27124200 0.21601000 1 O O6 1 0.87025500 0.01113200 0.45567100 1 O O7 1 0.12974500 0.98886800 0.54432900 1 F F8 1 0.77852900 0.34861700 0.71822100 1 F F9 1 0.22147100 0.65138300 0.28177900 1 F F10 1 0.80558300 0.00088700 0.81586100 1 F F11 1 0.19441700 0.99911300 0.18413900 1 F F12 1 0.27408600 0.33029900 0.90322500 1 F F13 1 0.72591400 0.66970100 0.09677500 1 F F14 1 0.75125700 0.61405800 0.43810900 1 F F15 1 0.24874300 0.38594200 0.56189100 1 " 1182773,mp-1182773,False,0.0,-1.809478606428572,2000,"# generated using pymatgen data_Ba(GdTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53202100 _cell_length_b 13.88828700 _cell_length_c 16.40973500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(GdTe2)2 _chemical_formula_sum 'Ba4 Gd8 Te16' _cell_volume 1032.86167719 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.24015700 0.33177400 1 Ba Ba1 1 0.25000000 0.74015700 0.16822600 1 Ba Ba2 1 0.75000000 0.75984300 0.66822600 1 Ba Ba3 1 0.75000000 0.25984300 0.83177400 1 Gd Gd4 1 0.25000000 0.08058500 0.59697500 1 Gd Gd5 1 0.25000000 0.58058500 0.90302500 1 Gd Gd6 1 0.75000000 0.91941500 0.40302500 1 Gd Gd7 1 0.75000000 0.41941500 0.09697500 1 Gd Gd8 1 0.25000000 0.56181500 0.39054800 1 Gd Gd9 1 0.25000000 0.06181500 0.10945200 1 Gd Gd10 1 0.75000000 0.43818500 0.60945200 1 Gd Gd11 1 0.75000000 0.93818500 0.89054800 1 Te Te12 1 0.25000000 0.08874800 0.92232000 1 Te Te13 1 0.25000000 0.58874800 0.57768000 1 Te Te14 1 0.75000000 0.91125200 0.07768000 1 Te Te15 1 0.75000000 0.41125200 0.42232000 1 Te Te16 1 0.25000000 0.29413000 0.66511100 1 Te Te17 1 0.25000000 0.79413000 0.83488900 1 Te Te18 1 0.75000000 0.70587000 0.33488900 1 Te Te19 1 0.75000000 0.20587000 0.16511100 1 Te Te20 1 0.25000000 0.37134100 0.97214500 1 Te Te21 1 0.25000000 0.87134100 0.52785500 1 Te Te22 1 0.75000000 0.62865900 0.02785500 1 Te Te23 1 0.75000000 0.12865900 0.47214500 1 Te Te24 1 0.25000000 0.47436400 0.21610400 1 Te Te25 1 0.25000000 0.97436400 0.28389600 1 Te Te26 1 0.75000000 0.52563600 0.78389600 1 Te Te27 1 0.75000000 0.02563600 0.71610400 1 " 1191142,mp-1191142,False,0.0500913596590884,-1.5159889481060604,2000,"# generated using pymatgen data_CuBH4ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77568600 _cell_length_b 6.18841000 _cell_length_c 6.18841000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuBH4ClO4 _chemical_formula_sum 'Cu2 B2 H8 Cl2 O8' _cell_volume 221.18808719 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.61734300 0.00000000 0.50000000 1 Cu Cu1 1 0.38265700 0.50000000 0.00000000 1 B B2 1 0.50000000 0.50000000 0.50000000 1 B B3 1 0.50000000 0.00000000 0.00000000 1 H H4 1 0.75039600 0.65419600 0.32411100 1 H H5 1 0.75039600 0.34580400 0.67588900 1 H H6 1 0.24960400 0.15419600 0.82411100 1 H H7 1 0.24960400 0.84580400 0.17588900 1 H H8 1 0.24960400 0.32411100 0.34580400 1 H H9 1 0.24960400 0.67588900 0.65419600 1 H H10 1 0.75039600 0.82411100 0.84580400 1 H H11 1 0.75039600 0.17588900 0.15419600 1 Cl Cl12 1 0.15013000 0.00000000 0.50000000 1 Cl Cl13 1 0.84987000 0.50000000 0.00000000 1 O O14 1 0.65219500 0.04948700 0.18555000 1 O O15 1 0.65219500 0.95051300 0.81445000 1 O O16 1 0.34780500 0.54948700 0.68555000 1 O O17 1 0.34780500 0.45051300 0.31445000 1 O O18 1 0.34780500 0.18555000 0.95051300 1 O O19 1 0.34780500 0.81445000 0.04948700 1 O O20 1 0.65219500 0.68555000 0.45051300 1 O O21 1 0.65219500 0.31445000 0.54948700 1 " 1191118,mp-1191118,False,0.0,-0.4408106782040229,2000,"# generated using pymatgen data_Cs2Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49704700 _cell_length_b 11.35605300 _cell_length_c 16.47585700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Sb _chemical_formula_sum 'Cs16 Sb8' _cell_volume 1215.60207615 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.26088100 0.74479500 1 Cs Cs1 1 0.25000000 0.23911900 0.24479500 1 Cs Cs2 1 0.75000000 0.73911900 0.25520500 1 Cs Cs3 1 0.75000000 0.76088100 0.75520500 1 Cs Cs4 1 0.75000000 0.09432800 0.70449600 1 Cs Cs5 1 0.75000000 0.40567200 0.20449600 1 Cs Cs6 1 0.25000000 0.90567200 0.29550400 1 Cs Cs7 1 0.25000000 0.59432800 0.79550400 1 Cs Cs8 1 0.75000000 0.08668000 0.93980600 1 Cs Cs9 1 0.75000000 0.41332000 0.43980600 1 Cs Cs10 1 0.25000000 0.91332000 0.06019400 1 Cs Cs11 1 0.25000000 0.58668000 0.56019400 1 Cs Cs12 1 0.25000000 0.33294200 0.99309700 1 Cs Cs13 1 0.25000000 0.16705800 0.49309700 1 Cs Cs14 1 0.75000000 0.66705800 0.00690300 1 Cs Cs15 1 0.75000000 0.83294200 0.50690300 1 Sb Sb16 1 0.25000000 0.90934500 0.65654700 1 Sb Sb17 1 0.25000000 0.59065500 0.15654700 1 Sb Sb18 1 0.75000000 0.09065500 0.34345300 1 Sb Sb19 1 0.75000000 0.40934500 0.84345300 1 Sb Sb20 1 0.75000000 0.43668100 0.66443300 1 Sb Sb21 1 0.75000000 0.06331900 0.16443300 1 Sb Sb22 1 0.25000000 0.56331900 0.33556700 1 Sb Sb23 1 0.25000000 0.93668100 0.83556700 1 " 1201703,mp-1201703,False,0.03237259782051716,-0.11010038153846197,2000,"# generated using pymatgen data_Y(FeSn)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.06791303 _cell_length_b 15.06791303 _cell_length_c 15.06791303 _cell_angle_alpha 159.34810330 _cell_angle_beta 145.27148636 _cell_angle_gamma 40.74683002 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(FeSn)6 _chemical_formula_sum 'Y3 Fe18 Sn18' _cell_volume 686.25134963 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.16829000 0.66829000 0.50000000 1 Y Y2 1 0.83171000 0.33171000 0.50000000 1 Fe Fe3 1 0.24584100 0.50000000 0.74584100 1 Fe Fe4 1 0.75415900 0.50000000 0.25415900 1 Fe Fe5 1 0.50000000 0.00000000 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Fe Fe7 1 0.00000000 0.50000000 0.00000000 1 Fe Fe8 1 0.50000000 0.50000000 0.50000000 1 Fe Fe9 1 0.58566000 0.83347600 0.75218400 1 Fe Fe10 1 0.91870800 0.16652400 0.75218400 1 Fe Fe11 1 0.08129200 0.83347600 0.24781600 1 Fe Fe12 1 0.41434000 0.16652400 0.24781600 1 Fe Fe13 1 0.33051300 0.83398100 0.99735200 1 Fe Fe14 1 0.16337100 0.16601900 0.49653200 1 Fe Fe15 1 0.83662900 0.33316100 0.00264800 1 Fe Fe16 1 0.66948700 0.66683900 0.50346800 1 Fe Fe17 1 0.66948700 0.16601900 0.00264800 1 Fe Fe18 1 0.83662900 0.83398100 0.50346800 1 Fe Fe19 1 0.16337100 0.66683900 0.99735200 1 Fe Fe20 1 0.33051300 0.33316100 0.49653200 1 Sn Sn21 1 0.33581400 0.00000000 0.33581400 1 Sn Sn22 1 0.66418600 0.00000000 0.66418600 1 Sn Sn23 1 0.55513600 0.55513600 0.00000000 1 Sn Sn24 1 0.44486400 0.44486400 0.00000000 1 Sn Sn25 1 0.11216900 0.11216900 0.00000000 1 Sn Sn26 1 0.88783100 0.88783100 0.00000000 1 Sn Sn27 1 0.22346600 0.22346600 0.00000000 1 Sn Sn28 1 0.77653400 0.77653400 0.00000000 1 Sn Sn29 1 0.05600900 0.55600900 0.50000000 1 Sn Sn30 1 0.94399100 0.44399100 0.50000000 1 Sn Sn31 1 0.61017200 0.11017200 0.50000000 1 Sn Sn32 1 0.38982800 0.88982800 0.50000000 1 Sn Sn33 1 0.71997200 0.21997200 0.50000000 1 Sn Sn34 1 0.28002800 0.78002800 0.50000000 1 Sn Sn35 1 0.50315200 0.66654600 0.83660500 1 Sn Sn36 1 0.17005900 0.33345400 0.83660500 1 Sn Sn37 1 0.82994100 0.66654600 0.16339500 1 Sn Sn38 1 0.49684800 0.33345400 0.16339500 1 " 1080622,mp-1080622,False,0.0,-2.163919056,2000,"# generated using pymatgen data_KRhF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98343889 _cell_length_b 4.98343889 _cell_length_c 4.98343832 _cell_angle_alpha 97.92275066 _cell_angle_beta 97.92275066 _cell_angle_gamma 97.92274346 _symmetry_Int_Tables_number 1 _chemical_formula_structural KRhF6 _chemical_formula_sum 'K1 Rh1 F6' _cell_volume 119.84896203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.68287600 0.07525300 0.78021700 1 F F3 1 0.78021700 0.68287600 0.07525300 1 F F4 1 0.07525300 0.78021700 0.68287600 1 F F5 1 0.31712400 0.92474700 0.21978300 1 F F6 1 0.21978300 0.31712400 0.92474700 1 F F7 1 0.92474700 0.21978300 0.31712400 1 " 1551,mp-1551,False,0.0060102183333334835,-0.5747109133333339,2000,"# generated using pymatgen data_Te2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.29003451 _cell_length_b 10.29003451 _cell_length_c 5.41228916 _cell_angle_alpha 89.62109048 _cell_angle_beta 89.62109048 _cell_angle_gamma 22.78840293 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2Ir _chemical_formula_sum 'Te6 Ir3' _cell_volume 221.96513883 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.87876100 0.87876100 0.71289600 1 Te Te1 1 0.12123900 0.12123900 0.28710400 1 Te Te2 1 0.78074400 0.78074400 0.23828300 1 Te Te3 1 0.54427800 0.54427800 0.77725800 1 Te Te4 1 0.45572200 0.45572200 0.22274200 1 Te Te5 1 0.21925600 0.21925600 0.76171700 1 Ir Ir6 1 0.00000000 0.00000000 0.50000000 1 Ir Ir7 1 0.34059900 0.34059900 0.99736000 1 Ir Ir8 1 0.65940100 0.65940100 0.00264000 1 " 1188260,mp-1188260,False,0.03486954558822308,-2.817363998529412,2000,"# generated using pymatgen data_Ba2CdP3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56581445 _cell_length_b 7.56581445 _cell_length_c 7.39157376 _cell_angle_alpha 61.65276002 _cell_angle_beta 61.65276002 _cell_angle_gamma 44.06662414 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CdP3O11 _chemical_formula_sum 'Ba2 Cd1 P3 O11' _cell_volume 252.73200084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.99729100 0.99729100 0.00560000 1 Ba Ba1 1 0.60100500 0.60100500 0.42818900 1 Cd Cd2 1 0.29978900 0.29978900 0.94418100 1 P P3 1 0.29193500 0.29193500 0.36411800 1 P P4 1 0.91217700 0.91217700 0.62525000 1 P P5 1 0.66977800 0.66977800 0.88980500 1 O O6 1 0.08338900 0.52248400 0.22734200 1 O O7 1 0.52248400 0.08338900 0.22734200 1 O O8 1 0.70460300 0.14625000 0.73323900 1 O O9 1 0.14625000 0.70460300 0.73323900 1 O O10 1 0.44288600 0.88839600 0.01337700 1 O O11 1 0.88839600 0.44288600 0.01337700 1 O O12 1 0.57917100 0.57917100 0.83462800 1 O O13 1 0.99053200 0.99053200 0.38920500 1 O O14 1 0.17700900 0.17700900 0.56961200 1 O O15 1 0.38472000 0.38472000 0.41839900 1 O O16 1 0.78658600 0.78658600 0.66659800 1 " 13985,mp-13985,False,0.0,-2.3665910046296292,2000,"# generated using pymatgen data_Li2PdF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74466100 _cell_length_b 4.74466100 _cell_length_c 9.25582200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2PdF6 _chemical_formula_sum 'Li4 Pd2 F12' _cell_volume 208.36528779 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.33595800 1 Li Li1 1 0.50000000 0.50000000 0.83595800 1 Li Li2 1 0.00000000 0.00000000 0.66404200 1 Li Li3 1 0.50000000 0.50000000 0.16404200 1 Pd Pd4 1 0.50000000 0.50000000 0.50000000 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 F F6 1 0.30863300 0.69136700 0.65889900 1 F F7 1 0.19136700 0.19136700 0.84110100 1 F F8 1 0.70893600 0.29106400 0.00000000 1 F F9 1 0.79106400 0.79106400 0.50000000 1 F F10 1 0.29106400 0.70893600 0.00000000 1 F F11 1 0.20893600 0.20893600 0.50000000 1 F F12 1 0.19136700 0.19136700 0.15889900 1 F F13 1 0.30863300 0.69136700 0.34110100 1 F F14 1 0.80863300 0.80863300 0.84110100 1 F F15 1 0.69136700 0.30863300 0.65889900 1 F F16 1 0.80863300 0.80863300 0.15889900 1 F F17 1 0.69136700 0.30863300 0.34110100 1 " 10402,mp-10402,False,0.0,-3.057929566111111,2000,"# generated using pymatgen data_TiTl2F6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03942347 _cell_length_b 6.03942347 _cell_length_c 4.95172400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999423 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTl2F6 _chemical_formula_sum 'Ti1 Tl2 F6' _cell_volume 156.41487505 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 Tl Tl1 1 0.66666700 0.33333300 0.31091900 1 Tl Tl2 1 0.33333300 0.66666700 0.68908100 1 F F3 1 0.84980000 0.15020000 0.78447500 1 F F4 1 0.84980000 0.69960100 0.78447500 1 F F5 1 0.30039900 0.15020000 0.78447500 1 F F6 1 0.15020000 0.84980000 0.21552500 1 F F7 1 0.15020000 0.30039900 0.21552500 1 F F8 1 0.69960100 0.84980000 0.21552500 1 " 10401,mp-10401,False,0.0,-2.5509866129629635,2000,"# generated using pymatgen data_Tl2SnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18261282 _cell_length_b 6.18261282 _cell_length_c 4.96526000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000877 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2SnF6 _chemical_formula_sum 'Tl2 Sn1 F6' _cell_volume 164.36777950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.66666700 0.33333300 0.31166200 1 Tl Tl1 1 0.33333300 0.66666700 0.68833800 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 F F3 1 0.84355100 0.15644900 0.77583200 1 F F4 1 0.84355100 0.68710200 0.77583200 1 F F5 1 0.31289800 0.15644900 0.77583200 1 F F6 1 0.15644900 0.84355100 0.22416800 1 F F7 1 0.15644900 0.31289800 0.22416800 1 F F8 1 0.68710200 0.84355100 0.22416800 1 " 10398,mp-10398,False,0.0,-0.5017040698611103,2000,"# generated using pymatgen data_HoNi4B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95187564 _cell_length_b 4.95187564 _cell_length_c 6.94921800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999523 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoNi4B _chemical_formula_sum 'Ho2 Ni8 B2' _cell_volume 147.57270834 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.50000000 1 Ho Ho1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.00000000 0.50000000 0.20828800 1 Ni Ni3 1 0.50000000 0.00000000 0.79171200 1 Ni Ni4 1 0.50000000 0.50000000 0.79171200 1 Ni Ni5 1 0.00000000 0.50000000 0.79171200 1 Ni Ni6 1 0.33333300 0.66666700 0.50000000 1 Ni Ni7 1 0.66666700 0.33333300 0.50000000 1 Ni Ni8 1 0.50000000 0.00000000 0.20828800 1 Ni Ni9 1 0.50000000 0.50000000 0.20828800 1 B B10 1 0.33333300 0.66666700 0.00000000 1 B B11 1 0.66666700 0.33333300 0.00000000 1 " 17153,mp-17153,False,0.0,-1.7879508728571436,2000,"# generated using pymatgen data_Ba(TbTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50330800 _cell_length_b 13.84678100 _cell_length_c 16.36556000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(TbTe2)2 _chemical_formula_sum 'Ba4 Tb8 Te16' _cell_volume 1020.49609064 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.26117200 0.83060100 1 Ba Ba1 1 0.25000000 0.73882800 0.16939900 1 Ba Ba2 1 0.75000000 0.76117200 0.66939900 1 Ba Ba3 1 0.25000000 0.23882800 0.33060100 1 Tb Tb4 1 0.25000000 0.08059600 0.59654500 1 Tb Tb5 1 0.75000000 0.91940400 0.40345500 1 Tb Tb6 1 0.25000000 0.58059600 0.90345500 1 Tb Tb7 1 0.75000000 0.41940400 0.09654500 1 Tb Tb8 1 0.75000000 0.94013100 0.89057400 1 Tb Tb9 1 0.25000000 0.05986900 0.10942600 1 Tb Tb10 1 0.75000000 0.44013100 0.60942600 1 Tb Tb11 1 0.25000000 0.55986900 0.39057400 1 Te Te12 1 0.25000000 0.47298500 0.21598700 1 Te Te13 1 0.75000000 0.52701500 0.78401300 1 Te Te14 1 0.25000000 0.97298500 0.28401300 1 Te Te15 1 0.75000000 0.02701500 0.71598700 1 Te Te16 1 0.25000000 0.37211400 0.97137600 1 Te Te17 1 0.75000000 0.62788600 0.02862400 1 Te Te18 1 0.25000000 0.87211400 0.52862400 1 Te Te19 1 0.75000000 0.12788600 0.47137600 1 Te Te20 1 0.25000000 0.29503000 0.66170800 1 Te Te21 1 0.75000000 0.70497000 0.33829200 1 Te Te22 1 0.25000000 0.79503000 0.83829200 1 Te Te23 1 0.75000000 0.20497000 0.16170800 1 Te Te24 1 0.75000000 0.40999400 0.42326500 1 Te Te25 1 0.25000000 0.59000600 0.57673500 1 Te Te26 1 0.75000000 0.90999400 0.07673500 1 Te Te27 1 0.25000000 0.09000600 0.92326500 1 " 19162,mp-19162,False,0.0,-3.224557474166667,2000,"# generated using pymatgen data_LaVO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26770854 _cell_length_b 6.26770854 _cell_length_c 6.26770854 _cell_angle_alpha 106.09115763 _cell_angle_beta 106.09115763 _cell_angle_gamma 116.46603721 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaVO4 _chemical_formula_sum 'La2 V2 O8' _cell_volume 187.39801752 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.25000000 0.75000000 0.50000000 1 V V2 1 0.75000000 0.25000000 0.50000000 1 V V3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.33098100 0.50898900 0.17800800 1 O O5 1 0.40297400 0.08098100 0.32199200 1 O O6 1 0.75898900 0.08098100 0.67800800 1 O O7 1 0.33098100 0.15297400 0.82199200 1 O O8 1 0.84702600 0.66901900 0.17800800 1 O O9 1 0.91901900 0.24101100 0.32199200 1 O O10 1 0.91901900 0.59702600 0.67800800 1 O O11 1 0.49101100 0.66901900 0.82199200 1 " 1193418,mp-1193418,False,0.27532548766666665,-1.0089800491111105,2000,"# generated using pymatgen data_YI3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24074600 _cell_length_b 7.54620065 _cell_length_c 9.58653630 _cell_angle_alpha 81.03795171 _cell_angle_beta 86.41124393 _cell_angle_gamma 70.54634426 _symmetry_Int_Tables_number 1 _chemical_formula_structural YI3O11 _chemical_formula_sum 'Y2 I6 O22' _cell_volume 487.84384813 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.73888000 0.65995200 0.16733600 1 Y Y1 1 0.26112000 0.34004800 0.83266400 1 I I2 1 0.67572800 0.25490000 0.48299900 1 I I3 1 0.32427200 0.74510000 0.51700100 1 I I4 1 0.73671000 0.40042000 0.85377600 1 I I5 1 0.26329000 0.59958000 0.14622400 1 I I6 1 0.11849300 0.14391400 0.20077900 1 I I7 1 0.88150700 0.85608600 0.79922100 1 O O8 1 0.59774700 0.48840600 0.35660400 1 O O9 1 0.40225300 0.51159400 0.64339600 1 O O10 1 0.83905400 0.10771900 0.36126400 1 O O11 1 0.16094600 0.89228100 0.63873600 1 O O12 1 0.84120500 0.30762200 0.59188600 1 O O13 1 0.15879500 0.69237800 0.40811400 1 O O14 1 0.60670600 0.22764100 0.85913900 1 O O15 1 0.39329400 0.77235900 0.14086100 1 O O16 1 0.98823500 0.23124300 0.87286900 1 O O17 1 0.01176500 0.76875700 0.12713100 1 O O18 1 0.71276100 0.42745000 0.04283200 1 O O19 1 0.28723900 0.57255000 0.95716800 1 O O20 1 0.29048200 0.05008400 0.34713100 1 O O21 1 0.70951800 0.94991600 0.65286900 1 O O22 1 0.02178600 0.39653100 0.22888400 1 O O23 1 0.97821400 0.60346900 0.77111600 1 O O24 1 0.29475200 0.18911300 0.06401900 1 O O25 1 0.70524800 0.81088700 0.93598100 1 O O26 1 0.73488100 0.70742800 0.40470300 1 O O27 1 0.26511900 0.29257200 0.59529700 1 O O28 1 0.63462900 0.99755600 0.20077300 1 O O29 1 0.36537100 0.00244400 0.79922700 1 " 17062,mp-17062,False,0.005212340227279455,-3.6622083136363632,2000,"# generated using pymatgen data_Dy2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66054500 _cell_length_b 6.69432693 _cell_length_c 12.15420860 _cell_angle_alpha 94.32210812 _cell_angle_beta 91.31954688 _cell_angle_gamma 91.97282093 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Si2O7 _chemical_formula_sum 'Dy8 Si8 O28' _cell_volume 539.89019714 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.67352500 0.17312600 0.89082900 1 Dy Dy1 1 0.32647500 0.82687400 0.10917100 1 Dy Dy2 1 0.36773400 0.21707300 0.63391100 1 Dy Dy3 1 0.63226600 0.78292700 0.36608900 1 Dy Dy4 1 0.88199200 0.90994600 0.64351900 1 Dy Dy5 1 0.11800800 0.09005400 0.35648100 1 Dy Dy6 1 0.94900600 0.67253900 0.88507900 1 Dy Dy7 1 0.05099400 0.32746100 0.11492100 1 Si Si8 1 0.14487600 0.62578400 0.37869100 1 Si Si9 1 0.85512400 0.37421600 0.62130900 1 Si Si10 1 0.37687000 0.72485900 0.59400800 1 Si Si11 1 0.62313000 0.27514100 0.40599200 1 Si Si12 1 0.48724500 0.66562000 0.82455100 1 Si Si13 1 0.51275500 0.33438000 0.17544900 1 Si Si14 1 0.15480600 0.14837100 0.88496700 1 Si Si15 1 0.84519400 0.85162900 0.11503300 1 O O16 1 0.00052400 0.98585000 0.81499800 1 O O17 1 0.99947600 0.01415000 0.18500200 1 O O18 1 0.99993700 0.33315100 0.91846800 1 O O19 1 0.00006300 0.66684900 0.08153200 1 O O20 1 0.34839000 0.20942400 0.81474500 1 O O21 1 0.65161000 0.79057600 0.18525500 1 O O22 1 0.23046800 0.08412900 0.00502400 1 O O23 1 0.76953200 0.91587100 0.99497600 1 O O24 1 0.07623900 0.41575500 0.31037300 1 O O25 1 0.92376100 0.58424500 0.68962700 1 O O26 1 0.96267900 0.77182800 0.41971800 1 O O27 1 0.03732100 0.22817200 0.58028200 1 O O28 1 0.28975600 0.78194200 0.31234800 1 O O29 1 0.71024400 0.21805800 0.68765200 1 O O30 1 0.28386500 0.57437000 0.48893700 1 O O31 1 0.71613500 0.42563000 0.51106300 1 O O32 1 0.35533200 0.48865500 0.12628200 1 O O33 1 0.64466800 0.51134500 0.87371800 1 O O34 1 0.38236900 0.13736200 0.21147300 1 O O35 1 0.61763100 0.86263800 0.78852700 1 O O36 1 0.70047100 0.29404200 0.09468400 1 O O37 1 0.29952900 0.70595800 0.90531600 1 O O38 1 0.59970900 0.43204400 0.30594500 1 O O39 1 0.40029100 0.56795600 0.69405500 1 O O40 1 0.41392900 0.17413500 0.44750800 1 O O41 1 0.58607100 0.82586500 0.55249200 1 O O42 1 0.77372100 0.09625300 0.37711900 1 O O43 1 0.22627900 0.90374700 0.62288100 1 " 1193322,mp-1193322,False,0.5975603149856326,0.5460936000000002,2000,"# generated using pymatgen data_Mg(Hg11N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.79411656 _cell_length_b 13.79411656 _cell_length_c 13.79411656 _cell_angle_alpha 148.69174498 _cell_angle_beta 148.69174498 _cell_angle_gamma 44.86524018 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(Hg11N3)2 _chemical_formula_sum 'Mg1 Hg22 N6' _cell_volume 706.55732237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 0.74225200 0.74225200 0.00000000 1 Hg Hg2 1 0.25774800 0.25774800 0.00000000 1 Hg Hg3 1 0.86307100 0.47434100 0.21142200 1 Hg Hg4 1 0.26291900 0.65164900 0.78857800 1 Hg Hg5 1 0.65164900 0.86307100 0.38873000 1 Hg Hg6 1 0.47434100 0.26291900 0.61127000 1 Hg Hg7 1 0.13692900 0.52565900 0.78857800 1 Hg Hg8 1 0.73708100 0.34835100 0.21142200 1 Hg Hg9 1 0.34835100 0.13692900 0.61127000 1 Hg Hg10 1 0.52565900 0.73708100 0.38873000 1 Hg Hg11 1 0.84721600 0.25792900 0.80921800 1 Hg Hg12 1 0.44871100 0.03799800 0.19078200 1 Hg Hg13 1 0.03799800 0.84721600 0.58928700 1 Hg Hg14 1 0.25792900 0.44871100 0.41071300 1 Hg Hg15 1 0.15278400 0.74207100 0.19078200 1 Hg Hg16 1 0.55128900 0.96200200 0.80921800 1 Hg Hg17 1 0.96200200 0.15278400 0.41071300 1 Hg Hg18 1 0.74207100 0.55128900 0.58928700 1 Hg Hg19 1 0.63614000 0.63614000 0.00000000 1 Hg Hg20 1 0.36386000 0.36386000 0.00000000 1 Hg Hg21 1 0.25000000 0.75000000 0.50000000 1 Hg Hg22 1 0.75000000 0.25000000 0.50000000 1 N N23 1 0.82845500 0.82845500 0.00000000 1 N N24 1 0.17154500 0.17154500 0.00000000 1 N N25 1 0.06416200 0.72136500 0.78552700 1 N N26 1 0.93583800 0.27863500 0.21447300 1 N N27 1 0.27863500 0.06416200 0.34279700 1 N N28 1 0.72136500 0.93583800 0.65720300 1 " 1203241,mp-1203241,False,0.10411803518518425,-0.7576377583333335,2000,"# generated using pymatgen data_Sc6Te2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82775800 _cell_length_b 10.75862600 _cell_length_c 20.40349700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc6Te2Pd _chemical_formula_sum 'Sc24 Te8 Pd4' _cell_volume 840.24491292 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.25000000 0.80972300 0.60884700 1 Sc Sc1 1 0.25000000 0.69027700 0.10884700 1 Sc Sc2 1 0.75000000 0.19027700 0.39115300 1 Sc Sc3 1 0.75000000 0.30972300 0.89115300 1 Sc Sc4 1 0.25000000 0.97058300 0.15835200 1 Sc Sc5 1 0.25000000 0.52941700 0.65835200 1 Sc Sc6 1 0.75000000 0.02941700 0.84164800 1 Sc Sc7 1 0.75000000 0.47058300 0.34164800 1 Sc Sc8 1 0.25000000 0.23661000 0.76836100 1 Sc Sc9 1 0.25000000 0.26339000 0.26836100 1 Sc Sc10 1 0.75000000 0.76339000 0.23163900 1 Sc Sc11 1 0.75000000 0.73661000 0.73163900 1 Sc Sc12 1 0.25000000 0.61940100 0.47396100 1 Sc Sc13 1 0.25000000 0.88059900 0.97396100 1 Sc Sc14 1 0.75000000 0.38059900 0.52603900 1 Sc Sc15 1 0.75000000 0.11940100 0.02603900 1 Sc Sc16 1 0.25000000 0.94199500 0.36270400 1 Sc Sc17 1 0.25000000 0.55800500 0.86270400 1 Sc Sc18 1 0.75000000 0.05800500 0.63729600 1 Sc Sc19 1 0.75000000 0.44199500 0.13729600 1 Sc Sc20 1 0.25000000 0.11170900 0.50511000 1 Sc Sc21 1 0.25000000 0.38829100 0.00511000 1 Sc Sc22 1 0.75000000 0.88829100 0.49489000 1 Sc Sc23 1 0.75000000 0.61170900 0.99489000 1 Te Te24 1 0.25000000 0.95408400 0.73539900 1 Te Te25 1 0.25000000 0.54591600 0.23539900 1 Te Te26 1 0.75000000 0.04591600 0.26460100 1 Te Te27 1 0.75000000 0.45408400 0.76460100 1 Te Te28 1 0.25000000 0.26499900 0.62528100 1 Te Te29 1 0.25000000 0.23500100 0.12528100 1 Te Te30 1 0.75000000 0.73500100 0.37471900 1 Te Te31 1 0.75000000 0.76499900 0.87471900 1 Pd Pd32 1 0.25000000 0.13451200 0.92364200 1 Pd Pd33 1 0.25000000 0.36548800 0.42364200 1 Pd Pd34 1 0.75000000 0.86548800 0.07635800 1 Pd Pd35 1 0.75000000 0.63451200 0.57635800 1 " 16990,mp-16990,False,0.0,-3.260695856417683,2000,"# generated using pymatgen data_Ba10P6SO24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.39360305 _cell_length_b 10.39360305 _cell_length_c 7.75835500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999393 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba10P6SO24 _chemical_formula_sum 'Ba10 P6 S1 O24' _cell_volume 725.82606234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.98579800 0.74137500 0.73889600 1 Ba Ba1 1 0.25862500 0.24442300 0.73889600 1 Ba Ba2 1 0.75557700 0.01420200 0.73889600 1 Ba Ba3 1 0.74137500 0.75557700 0.26110400 1 Ba Ba4 1 0.01420200 0.25862500 0.26110400 1 Ba Ba5 1 0.24442300 0.98579800 0.26110400 1 Ba Ba6 1 0.66666700 0.33333300 0.48018900 1 Ba Ba7 1 0.33333300 0.66666700 0.51981100 1 Ba Ba8 1 0.66666700 0.33333300 0.98091200 1 Ba Ba9 1 0.33333300 0.66666700 0.01908800 1 P P10 1 0.36889900 0.97020100 0.75188600 1 P P11 1 0.60130200 0.63110100 0.75188600 1 P P12 1 0.97020100 0.60130200 0.24811400 1 P P13 1 0.02979900 0.39869800 0.75188600 1 P P14 1 0.39869800 0.36889900 0.24811400 1 P P15 1 0.63110100 0.02979900 0.24811400 1 S S16 1 0.00000000 0.00000000 0.50000000 1 O O17 1 0.47703700 0.14118100 0.73734400 1 O O18 1 0.09480400 0.37621400 0.58057500 1 O O19 1 0.28141000 0.90519600 0.58057500 1 O O20 1 0.62378600 0.71859000 0.58057500 1 O O21 1 0.90519600 0.62378600 0.41942500 1 O O22 1 0.71859000 0.09480400 0.41942500 1 O O23 1 0.37621400 0.28141000 0.41942500 1 O O24 1 0.06246000 0.31664100 0.89911400 1 O O25 1 0.25418100 0.93754000 0.89911400 1 O O26 1 0.68335900 0.74581900 0.89911400 1 O O27 1 0.31664100 0.25418100 0.10088600 1 O O28 1 0.11122400 0.56988000 0.78693700 1 O O29 1 0.45865600 0.88877600 0.78693700 1 O O30 1 0.43012000 0.54134400 0.78693700 1 O O31 1 0.88877600 0.43012000 0.21306300 1 O O32 1 0.54134400 0.11122400 0.21306300 1 O O33 1 0.33585600 0.47703700 0.26265600 1 O O34 1 0.52296300 0.85881900 0.26265600 1 O O35 1 0.14118100 0.66414400 0.26265600 1 O O36 1 0.66414400 0.52296300 0.73734400 1 O O37 1 0.74581900 0.06246000 0.10088600 1 O O38 1 0.85881900 0.33585600 0.73734400 1 O O39 1 0.56988000 0.45865600 0.21306300 1 O O40 1 0.93754000 0.68335900 0.10088600 1 " 16989,mp-16989,False,0.0,-0.4361622577777777,2000,"# generated using pymatgen data_K5SnAs3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46265200 _cell_length_b 9.37264500 _cell_length_c 17.96927622 _cell_angle_alpha 58.93825799 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5SnAs3 _chemical_formula_sum 'K20 Sn4 As12' _cell_volume 1220.90897433 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.16087500 0.83708500 0.74118600 1 K K1 1 0.66087500 0.16291500 0.75881400 1 K K2 1 0.83912500 0.16291500 0.25881400 1 K K3 1 0.33912500 0.83708500 0.24118600 1 K K4 1 0.17001200 0.15857400 0.41973700 1 K K5 1 0.67001200 0.84142600 0.08026300 1 K K6 1 0.82998800 0.84142600 0.58026300 1 K K7 1 0.32998800 0.15857400 0.91973700 1 K K8 1 0.00760200 0.10604400 0.08639400 1 K K9 1 0.50760200 0.89395600 0.41360600 1 K K10 1 0.99239800 0.89395600 0.91360600 1 K K11 1 0.49239800 0.10604400 0.58639400 1 K K12 1 0.51937100 0.26637400 0.07628900 1 K K13 1 0.01937100 0.73362600 0.42371100 1 K K14 1 0.48062900 0.73362600 0.92371100 1 K K15 1 0.98062900 0.26637400 0.57628900 1 K K16 1 0.98536100 0.55356800 0.25567600 1 K K17 1 0.48536100 0.44643200 0.24432400 1 K K18 1 0.01463900 0.44643200 0.74432400 1 K K19 1 0.51463900 0.55356800 0.75567600 1 Sn Sn20 1 0.35943500 0.48817000 0.58551500 1 Sn Sn21 1 0.85943500 0.51183000 0.91448500 1 Sn Sn22 1 0.64056500 0.51183000 0.41448500 1 Sn Sn23 1 0.14056500 0.48817000 0.08551500 1 As As24 1 0.31575000 0.48472200 0.43465000 1 As As25 1 0.81575000 0.51527800 0.06535000 1 As As26 1 0.68425000 0.51527800 0.56535000 1 As As27 1 0.18425000 0.48472200 0.93465000 1 As As28 1 0.22755100 0.19855200 0.22379000 1 As As29 1 0.72755100 0.80144800 0.27621000 1 As As30 1 0.77244900 0.80144800 0.77621000 1 As As31 1 0.27244900 0.19855200 0.72379000 1 As As32 1 0.25958800 0.75912700 0.07979100 1 As As33 1 0.75958800 0.24087300 0.42020900 1 As As34 1 0.74041200 0.24087300 0.92020900 1 As As35 1 0.24041200 0.75912700 0.57979100 1 " 20239,mp-20239,False,0.008771485864254913,-2.215741299923671,2000,"# generated using pymatgen data_Sr2MnCuSO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91260700 _cell_length_b 3.91260700 _cell_length_c 16.10308500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnCuSO3 _chemical_formula_sum 'Sr4 Mn2 Cu2 S2 O6' _cell_volume 246.51397264 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.18748200 1 Sr Sr1 1 0.50000000 0.00000000 0.81251800 1 Sr Sr2 1 0.00000000 0.50000000 0.41729700 1 Sr Sr3 1 0.50000000 0.00000000 0.58270300 1 Mn Mn4 1 0.50000000 0.00000000 0.30580600 1 Mn Mn5 1 0.00000000 0.50000000 0.69419400 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 0.50000000 0.50000000 0.00000000 1 S S8 1 0.50000000 0.00000000 0.08641500 1 S S9 1 0.00000000 0.50000000 0.91358500 1 O O10 1 0.00000000 0.00000000 0.28538800 1 O O11 1 0.50000000 0.50000000 0.28538800 1 O O12 1 0.50000000 0.50000000 0.71461200 1 O O13 1 0.00000000 0.00000000 0.71461200 1 O O14 1 0.50000000 0.00000000 0.43178200 1 O O15 1 0.00000000 0.50000000 0.56821800 1 " 17165,mp-17165,False,0.12094535744791735,-0.2729035854633608,2000,"# generated using pymatgen data_Cs2NaCr(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.02868100 _cell_length_b 7.69762500 _cell_length_c 13.50810264 _cell_angle_alpha 55.38538797 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaCr(CN)6 _chemical_formula_sum 'Cs4 Na2 Cr2 C12 N12' _cell_volume 687.05367645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.55547200 0.73646500 0.24965700 1 Cs Cs1 1 0.05547200 0.26353500 0.25034300 1 Cs Cs2 1 0.44452800 0.26353500 0.75034300 1 Cs Cs3 1 0.94452800 0.73646500 0.74965700 1 Na Na4 1 0.00000000 0.50000000 0.50000000 1 Na Na5 1 0.50000000 0.50000000 0.00000000 1 Cr Cr6 1 0.00000000 0.00000000 0.00000000 1 Cr Cr7 1 0.50000000 0.00000000 0.50000000 1 C C8 1 0.14407300 0.24087700 0.97486300 1 C C9 1 0.35592700 0.24087700 0.47486300 1 C C10 1 0.85592700 0.75912300 0.02513700 1 C C11 1 0.64407300 0.75912300 0.52513700 1 C C12 1 0.28987500 0.82682000 0.52965600 1 C C13 1 0.78987500 0.17318000 0.97034400 1 C C14 1 0.71012500 0.17318000 0.47034400 1 C C15 1 0.21012500 0.82682000 0.02965600 1 C C16 1 0.01258800 0.12581400 0.82044600 1 C C17 1 0.51258800 0.87418600 0.67955400 1 C C18 1 0.98741200 0.87418600 0.17955400 1 C C19 1 0.48741200 0.12581400 0.32044600 1 N N20 1 0.02204300 0.19900300 0.71692600 1 N N21 1 0.52204300 0.80099700 0.78307400 1 N N22 1 0.97795700 0.80099700 0.28307400 1 N N23 1 0.47795700 0.19900300 0.21692600 1 N N24 1 0.16936300 0.72586000 0.54765400 1 N N25 1 0.33063700 0.72586000 0.04765400 1 N N26 1 0.83063700 0.27414000 0.45234600 1 N N27 1 0.66936300 0.27414000 0.95234600 1 N N28 1 0.22851500 0.37865900 0.96014400 1 N N29 1 0.72851500 0.62134100 0.53985600 1 N N30 1 0.77148500 0.62134100 0.03985600 1 N N31 1 0.27148500 0.37865900 0.46014400 1 " 1079483,mp-1079483,False,0.0,-1.765755674791667,2000,"# generated using pymatgen data_LiAuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47150214 _cell_length_b 5.47150214 _cell_length_c 5.47150281 _cell_angle_alpha 55.10108135 _cell_angle_beta 55.10108135 _cell_angle_gamma 55.10109013 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAuF6 _chemical_formula_sum 'Li1 Au1 F6' _cell_volume 102.62898798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.90504400 0.61062800 0.23878600 1 F F3 1 0.61062800 0.23878600 0.90504400 1 F F4 1 0.23878600 0.90504400 0.61062800 1 F F5 1 0.09495600 0.38937200 0.76121400 1 F F6 1 0.38937200 0.76121400 0.09495600 1 F F7 1 0.76121400 0.09495600 0.38937200 1 " 1203153,mp-1203153,False,0.10328925078125462,-1.9093813859461797,2000,"# generated using pymatgen data_Rb4PS3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50840400 _cell_length_b 7.92517100 _cell_length_c 14.87685200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4PS3O16 _chemical_formula_sum 'Rb8 P2 S6 O32' _cell_volume 885.25281533 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.23165100 0.50000000 0.50000000 1 Rb Rb1 1 0.76834900 0.00000000 0.00000000 1 Rb Rb2 1 0.64425100 0.34408900 0.24185500 1 Rb Rb3 1 0.64425100 0.65591100 0.75814500 1 Rb Rb4 1 0.35574900 0.84408900 0.25814500 1 Rb Rb5 1 0.35574900 0.15591100 0.74185500 1 Rb Rb6 1 0.93559300 0.00000000 0.50000000 1 Rb Rb7 1 0.06440700 0.50000000 0.00000000 1 P P8 1 0.73051100 0.50000000 0.50000000 1 P P9 1 0.26948900 0.00000000 0.00000000 1 S S10 1 0.14644400 0.34462100 0.26161100 1 S S11 1 0.14644400 0.65537900 0.73838900 1 S S12 1 0.85355600 0.84462100 0.23838900 1 S S13 1 0.85355600 0.15537900 0.76161100 1 S S14 1 0.56068400 0.50000000 0.00000000 1 S S15 1 0.43931600 0.00000000 0.50000000 1 O O16 1 0.26094600 0.48392700 0.29655000 1 O O17 1 0.26094600 0.51607300 0.70345000 1 O O18 1 0.73905400 0.98392700 0.20345000 1 O O19 1 0.73905400 0.01607300 0.79655000 1 O O20 1 0.04561700 0.26963000 0.33794600 1 O O21 1 0.04561700 0.73037000 0.66205400 1 O O22 1 0.95438300 0.76963000 0.16205400 1 O O23 1 0.95438300 0.23037000 0.83794600 1 O O24 1 0.02345500 0.41136900 0.19198100 1 O O25 1 0.02345500 0.58863100 0.80801900 1 O O26 1 0.97654500 0.91136900 0.30801900 1 O O27 1 0.97654500 0.08863100 0.69198100 1 O O28 1 0.26101200 0.21219600 0.21948700 1 O O29 1 0.26101200 0.78780400 0.78051300 1 O O30 1 0.73898800 0.71219600 0.28051300 1 O O31 1 0.73898800 0.28780400 0.71948700 1 O O32 1 0.32502500 0.13743400 0.53694500 1 O O33 1 0.32502500 0.86256600 0.46305500 1 O O34 1 0.67497500 0.63743400 0.96305500 1 O O35 1 0.67497500 0.36256600 0.03694500 1 O O36 1 0.44881700 0.56352500 0.07549200 1 O O37 1 0.44881700 0.43647500 0.92450800 1 O O38 1 0.55118300 0.06352500 0.42450800 1 O O39 1 0.55118300 0.93647500 0.57549200 1 O O40 1 0.85824300 0.37194700 0.54448700 1 O O41 1 0.85824300 0.62805300 0.45551300 1 O O42 1 0.14175700 0.87194700 0.95551300 1 O O43 1 0.14175700 0.12805300 0.04448700 1 O O44 1 0.60596500 0.41514000 0.43136000 1 O O45 1 0.60596500 0.58486000 0.56864000 1 O O46 1 0.39403500 0.91514000 0.06864000 1 O O47 1 0.39403500 0.08486000 0.93136000 1 " 1203119,mp-1203119,False,0.3355179450000003,-0.6114724072826081,2000,"# generated using pymatgen data_H12OsC4NO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.45215346 _cell_length_b 8.45215346 _cell_length_c 7.57164500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.06055184 _symmetry_Int_Tables_number 1 _chemical_formula_structural H12OsC4NO4F _chemical_formula_sum 'H24 Os2 C8 N2 O8 F2' _cell_volume 540.13845783 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.00903100 0.09325800 0.31187200 1 H H1 1 0.09325800 0.00903100 0.68812800 1 H H2 1 0.50903100 0.59325800 0.68812800 1 H H3 1 0.59325800 0.50903100 0.31187200 1 H H4 1 0.92674400 0.17509100 0.50941000 1 H H5 1 0.17509100 0.92674400 0.49059000 1 H H6 1 0.42674400 0.67509100 0.49059000 1 H H7 1 0.67509100 0.42674400 0.50941000 1 H H8 1 0.79862200 0.08222400 0.34458100 1 H H9 1 0.08222400 0.79862200 0.65541900 1 H H10 1 0.29862200 0.58222400 0.65541900 1 H H11 1 0.58222400 0.29862200 0.34458100 1 H H12 1 0.00239100 0.80575300 0.27084400 1 H H13 1 0.80575300 0.00239100 0.72915600 1 H H14 1 0.50239100 0.30575300 0.72915600 1 H H15 1 0.30575300 0.50239100 0.27084400 1 H H16 1 0.79206300 0.79983100 0.30022500 1 H H17 1 0.79983100 0.79206300 0.69977500 1 H H18 1 0.29206300 0.29983100 0.69977500 1 H H19 1 0.29983100 0.29206300 0.30022500 1 H H20 1 0.91299800 0.67864100 0.43771700 1 H H21 1 0.67864100 0.91299800 0.56228300 1 H H22 1 0.41299800 0.17864100 0.56228300 1 H H23 1 0.17864100 0.41299800 0.43771700 1 Os Os24 1 0.94802900 0.44802900 0.94219200 1 Os Os25 1 0.44802900 0.94802900 0.05780800 1 C C26 1 0.91408100 0.08067700 0.41000100 1 C C27 1 0.08067700 0.91408100 0.58999900 1 C C28 1 0.41408100 0.58067700 0.58999900 1 C C29 1 0.58067700 0.41408100 0.41000100 1 C C30 1 0.90601400 0.79139400 0.36732100 1 C C31 1 0.79139400 0.90601400 0.63267900 1 C C32 1 0.40601400 0.29139400 0.63267900 1 C C33 1 0.29139400 0.40601400 0.36732100 1 N N34 1 0.92344700 0.92344700 0.50000000 1 N N35 1 0.42344700 0.42344700 0.50000000 1 O O36 1 0.96019600 0.46019600 0.17232100 1 O O37 1 0.46019600 0.96019600 0.82767900 1 O O38 1 0.79945900 0.29945900 0.91721100 1 O O39 1 0.29945900 0.79945900 0.08278900 1 O O40 1 0.89413600 0.64050700 0.89916300 1 O O41 1 0.64050700 0.89413600 0.10083700 1 O O42 1 0.39413600 0.14050700 0.10083700 1 O O43 1 0.14050700 0.39413600 0.89916300 1 F F44 1 0.94374400 0.44374400 0.65915400 1 F F45 1 0.44374400 0.94374400 0.34084600 1 " 20220,mp-20220,False,0.0,-0.5411919075,2000,"# generated using pymatgen data_CaInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36485300 _cell_length_b 7.34857200 _cell_length_c 8.38801500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaInRh _chemical_formula_sum 'Ca4 In4 Rh4' _cell_volume 269.04924283 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.97517200 0.67636500 1 Ca Ca1 1 0.25000000 0.02482800 0.32363500 1 Ca Ca2 1 0.75000000 0.47517200 0.82363500 1 Ca Ca3 1 0.25000000 0.52482800 0.17636500 1 In In4 1 0.75000000 0.84934500 0.06648800 1 In In5 1 0.25000000 0.15065500 0.93351200 1 In In6 1 0.75000000 0.34934500 0.43351200 1 In In7 1 0.25000000 0.65065500 0.56648800 1 Rh Rh8 1 0.75000000 0.72312100 0.37554100 1 Rh Rh9 1 0.25000000 0.27687900 0.62445900 1 Rh Rh10 1 0.75000000 0.22312100 0.12445900 1 Rh Rh11 1 0.25000000 0.77687900 0.87554100 1 " 1192966,mp-1192966,False,0.18806188595238105,-1.5044292636904761,2000,"# generated using pymatgen data_Hg2PO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.95793666 _cell_length_b 7.95793666 _cell_length_c 8.18521434 _cell_angle_alpha 77.07723883 _cell_angle_beta 77.07723883 _cell_angle_gamma 105.62242332 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2PO4 _chemical_formula_sum 'Hg8 P4 O16' _cell_volume 463.78396463 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.76347400 0.55862700 0.05028500 1 Hg Hg1 1 0.44137300 0.23652600 0.44971500 1 Hg Hg2 1 0.23652600 0.44137300 0.94971500 1 Hg Hg3 1 0.55862700 0.76347400 0.55028500 1 Hg Hg4 1 0.92539700 0.56625200 0.29802600 1 Hg Hg5 1 0.43374800 0.07460300 0.20197400 1 Hg Hg6 1 0.07460300 0.43374800 0.70197400 1 Hg Hg7 1 0.56625200 0.92539700 0.79802600 1 P P8 1 0.05020700 0.94979300 0.75000000 1 P P9 1 0.94979300 0.05020700 0.25000000 1 P P10 1 0.36296100 0.63703900 0.25000000 1 P P11 1 0.63703900 0.36296100 0.75000000 1 O O12 1 0.40741200 0.82411300 0.11110500 1 O O13 1 0.17588700 0.59258800 0.38889500 1 O O14 1 0.59258800 0.17588700 0.88889500 1 O O15 1 0.82411300 0.40741200 0.61110500 1 O O16 1 0.36491700 0.48890900 0.15453300 1 O O17 1 0.51109100 0.63508300 0.34546700 1 O O18 1 0.63508300 0.51109100 0.84546700 1 O O19 1 0.48890900 0.36491700 0.65453300 1 O O20 1 0.84918700 0.89282300 0.87301200 1 O O21 1 0.10717700 0.15081300 0.62698800 1 O O22 1 0.15081300 0.10717700 0.12698800 1 O O23 1 0.89282300 0.84918700 0.37301200 1 O O24 1 0.18018300 0.93179800 0.86192300 1 O O25 1 0.06820200 0.81981700 0.63807700 1 O O26 1 0.81981700 0.06820200 0.13807700 1 O O27 1 0.93179800 0.18018300 0.36192300 1 " 1192898,mp-1192898,False,0.7052755640740802,-0.5489756985185191,2000,"# generated using pymatgen data_CdRe2C4(N2O3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80363221 _cell_length_b 8.06110942 _cell_length_c 8.13877647 _cell_angle_alpha 83.64106545 _cell_angle_beta 84.32123397 _cell_angle_gamma 76.39427086 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdRe2C4(N2O3)4 _chemical_formula_sum 'Cd1 Re2 C4 N8 O12' _cell_volume 493.13818437 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.50000000 1 Re Re1 1 0.85725300 0.67827200 0.83205300 1 Re Re2 1 0.14274700 0.32172800 0.16794700 1 C C3 1 0.78401800 0.03381300 0.17299000 1 C C4 1 0.21598200 0.96618700 0.82700900 1 C C5 1 0.62805900 0.26481000 0.64306700 1 C C6 1 0.37194100 0.73519000 0.35693300 1 N N7 1 0.87931100 0.87391800 0.12955000 1 N N8 1 0.12068900 0.12608200 0.87045000 1 N N9 1 0.65336800 0.12287000 0.08446900 1 N N10 1 0.34663200 0.87713000 0.91553100 1 N N11 1 0.47187500 0.23414800 0.59970700 1 N N12 1 0.52812500 0.76585200 0.40029300 1 N N13 1 0.46446600 0.34414600 0.71169900 1 N N14 1 0.53553400 0.65585400 0.28830100 1 O O15 1 0.83428300 0.80165800 0.64059000 1 O O16 1 0.16571700 0.19834200 0.35941000 1 O O17 1 0.06025800 0.53502000 0.82559600 1 O O18 1 0.93974200 0.46498000 0.17440400 1 O O19 1 0.81651900 0.83803700 0.98788900 1 O O20 1 0.18348100 0.16196300 0.01211100 1 O O21 1 0.69286800 0.56546200 0.85534900 1 O O22 1 0.30713200 0.43453800 0.14465100 1 O O23 1 0.82848900 0.09339300 0.30038200 1 O O24 1 0.17151100 0.90660700 0.69961800 1 O O25 1 0.78724500 0.24232100 0.63187000 1 O O26 1 0.21275500 0.75767900 0.36813000 1 " 3810,mp-3810,False,0.0,-1.468409555,2000,"# generated using pymatgen data_Hg(AsO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95602204 _cell_length_b 4.95602204 _cell_length_c 5.11422800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000054 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg(AsO3)2 _chemical_formula_sum 'Hg1 As2 O6' _cell_volume 108.78704325 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.66666700 0.33333300 0.50000000 1 As As2 1 0.33333300 0.66666700 0.50000000 1 O O3 1 0.37985900 0.37985900 0.70442400 1 O O4 1 0.62014100 0.00000000 0.70442400 1 O O5 1 0.00000000 0.62014100 0.70442400 1 O O6 1 0.37985900 0.00000000 0.29557600 1 O O7 1 0.00000000 0.37985900 0.29557600 1 O O8 1 0.62014100 0.62014100 0.29557600 1 " 3838,mp-3838,False,0.0,-0.8064608626666668,2000,"# generated using pymatgen data_Li5ReN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92413100 _cell_length_b 6.67056300 _cell_length_c 6.75608200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5ReN4 _chemical_formula_sum 'Li10 Re2 N8' _cell_volume 221.91517466 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.30350100 0.00000000 0.00000000 1 Li Li1 1 0.69649900 0.50000000 0.50000000 1 Li Li2 1 0.24467500 0.76234000 0.30130400 1 Li Li3 1 0.24467500 0.23766000 0.69869600 1 Li Li4 1 0.75532500 0.26234000 0.19869600 1 Li Li5 1 0.75532500 0.73766000 0.80130400 1 Li Li6 1 0.75532500 0.73766000 0.19869600 1 Li Li7 1 0.75532500 0.26234000 0.80130400 1 Li Li8 1 0.24467500 0.76234000 0.69869600 1 Li Li9 1 0.24467500 0.23766000 0.30130400 1 Re Re10 1 0.27823500 0.50000000 0.00000000 1 Re Re11 1 0.72176500 0.00000000 0.50000000 1 N N12 1 0.07318000 0.72980700 0.00000000 1 N N13 1 0.51825700 0.00000000 0.72873100 1 N N14 1 0.48174300 0.50000000 0.22873100 1 N N15 1 0.48174300 0.50000000 0.77126900 1 N N16 1 0.07318000 0.27019300 0.00000000 1 N N17 1 0.92682000 0.22980700 0.50000000 1 N N18 1 0.92682000 0.77019300 0.50000000 1 N N19 1 0.51825700 0.00000000 0.27126900 1 " 20188,mp-20188,False,0.0,-0.8334471287500005,2000,"# generated using pymatgen data_GdCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92754700 _cell_length_b 3.92754700 _cell_length_c 9.92384100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdCuAs2 _chemical_formula_sum 'Gd2 Cu2 As4' _cell_volume 153.08145416 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.50000000 0.76236100 1 Gd Gd1 1 0.50000000 0.00000000 0.23763900 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.50000000 0.50000000 0.00000000 1 As As5 1 0.00000000 0.00000000 0.00000000 1 As As6 1 0.50000000 0.00000000 0.65750500 1 As As7 1 0.00000000 0.50000000 0.34249500 1 " 16887,mp-16887,False,0.0,-2.332556355000001,2000,"# generated using pymatgen data_Ba2CoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69918600 _cell_length_b 6.10972100 _cell_length_c 11.88064736 _cell_angle_alpha 62.31024737 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoO4 _chemical_formula_sum 'Ba8 Co4 O16' _cell_volume 494.86126111 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00017700 0.96522100 0.30814700 1 Ba Ba1 1 0.50017700 0.03477900 0.19185300 1 Ba Ba2 1 0.99982300 0.03477900 0.69185300 1 Ba Ba3 1 0.49982300 0.96522100 0.80814700 1 Ba Ba4 1 0.65231400 0.31585700 0.42175700 1 Ba Ba5 1 0.15231400 0.68414300 0.07824300 1 Ba Ba6 1 0.34768600 0.68414300 0.57824300 1 Ba Ba7 1 0.84768600 0.31585700 0.92175700 1 Co Co8 1 0.22273600 0.33906500 0.41752200 1 Co Co9 1 0.72273600 0.66093500 0.08247800 1 Co Co10 1 0.77726400 0.66093500 0.58247800 1 Co Co11 1 0.27726400 0.33906500 0.91752200 1 O O12 1 0.31863400 0.24764400 0.57355400 1 O O13 1 0.81863400 0.75235600 0.92644600 1 O O14 1 0.68136600 0.75235600 0.42644600 1 O O15 1 0.18136600 0.24764400 0.07355400 1 O O16 1 0.32759700 0.13984700 0.36280400 1 O O17 1 0.82759700 0.86015300 0.13719600 1 O O18 1 0.67240300 0.86015300 0.63719600 1 O O19 1 0.17240300 0.13984700 0.86280400 1 O O20 1 0.26960600 0.66035400 0.31581200 1 O O21 1 0.76960600 0.33964600 0.18418800 1 O O22 1 0.73039400 0.33964600 0.68418800 1 O O23 1 0.23039400 0.66035400 0.81581200 1 O O24 1 0.50581400 0.28692600 0.92833700 1 O O25 1 0.00581400 0.71307400 0.57166300 1 O O26 1 0.49418600 0.71307400 0.07166300 1 O O27 1 0.99418600 0.28692600 0.42833700 1 " 5669,mp-5669,False,0.03898510058823579,-0.6197947549509794,2000,"# generated using pymatgen data_Ca19Ag8N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.31511675 _cell_length_b 10.31511675 _cell_length_c 10.31511675 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca19Ag8N7 _chemical_formula_sum 'Ca19 Ag8 N7' _cell_volume 776.08170408 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.82926200 0.50000000 0.50000000 1 Ca Ca1 1 0.50000000 0.50000000 0.50000000 1 Ca Ca2 1 0.83486100 0.83486100 0.16513900 1 Ca Ca3 1 0.83486100 0.16513900 0.16513900 1 Ca Ca4 1 0.16513900 0.83486100 0.83486100 1 Ca Ca5 1 0.83486100 0.16513900 0.83486100 1 Ca Ca6 1 0.16513900 0.83486100 0.16513900 1 Ca Ca7 1 0.16513900 0.16513900 0.83486100 1 Ca Ca8 1 0.17073800 0.50000000 0.50000000 1 Ca Ca9 1 0.17073800 0.82926200 0.50000000 1 Ca Ca10 1 0.50000000 0.50000000 0.17073800 1 Ca Ca11 1 0.17073800 0.50000000 0.82926200 1 Ca Ca12 1 0.50000000 0.17073800 0.50000000 1 Ca Ca13 1 0.50000000 0.82926200 0.17073800 1 Ca Ca14 1 0.50000000 0.17073800 0.82926200 1 Ca Ca15 1 0.50000000 0.50000000 0.82926200 1 Ca Ca16 1 0.82926200 0.50000000 0.17073800 1 Ca Ca17 1 0.50000000 0.82926200 0.50000000 1 Ca Ca18 1 0.82926200 0.17073800 0.50000000 1 Ag Ag19 1 0.17617800 0.47146600 0.17617800 1 Ag Ag20 1 0.82382200 0.82382200 0.52853400 1 Ag Ag21 1 0.82382200 0.82382200 0.82382200 1 Ag Ag22 1 0.52853400 0.82382200 0.82382200 1 Ag Ag23 1 0.17617800 0.17617800 0.17617800 1 Ag Ag24 1 0.47146600 0.17617800 0.17617800 1 Ag Ag25 1 0.17617800 0.17617800 0.47146600 1 Ag Ag26 1 0.82382200 0.52853400 0.82382200 1 N N27 1 0.00000000 0.00000000 0.00000000 1 N N28 1 0.32590600 0.32590600 0.67409400 1 N N29 1 0.32590600 0.67409400 0.32590600 1 N N30 1 0.67409400 0.32590600 0.67409400 1 N N31 1 0.32590600 0.67409400 0.67409400 1 N N32 1 0.67409400 0.32590600 0.32590600 1 N N33 1 0.67409400 0.67409400 0.32590600 1 " 16872,mp-16872,False,0.004996055837112934,-2.6010948777450986,2000,"# generated using pymatgen data_RbLi2Ga2(BO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01098500 _cell_length_b 6.50329600 _cell_length_c 12.96151231 _cell_angle_alpha 87.08490246 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLi2Ga2(BO3)3 _chemical_formula_sum 'Rb2 Li4 Ga4 B6 O18' _cell_volume 421.84213480 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.21164200 0.00000000 0.75000000 1 Rb Rb1 1 0.78835800 0.00000000 0.25000000 1 Li Li2 1 0.17019300 0.50316800 0.86684300 1 Li Li3 1 0.17019300 0.49683200 0.63315700 1 Li Li4 1 0.82980700 0.49683200 0.13315700 1 Li Li5 1 0.82980700 0.50316800 0.36684300 1 Ga Ga6 1 0.68573900 0.23424400 0.93612800 1 Ga Ga7 1 0.68573900 0.76575600 0.56387200 1 Ga Ga8 1 0.31426100 0.76575600 0.06387200 1 Ga Ga9 1 0.31426100 0.23424400 0.43612800 1 B B10 1 0.33637600 0.50000000 0.25000000 1 B B11 1 0.66362400 0.50000000 0.75000000 1 B B12 1 0.81731600 0.80921100 0.95917100 1 B B13 1 0.81731600 0.19078900 0.54082900 1 B B14 1 0.18268400 0.19078900 0.04082900 1 B B15 1 0.18268400 0.80921100 0.45917100 1 O O16 1 0.08642500 0.75485500 0.94942900 1 O O17 1 0.91357500 0.24514500 0.05057100 1 O O18 1 0.18058200 0.40140000 0.32877200 1 O O19 1 0.91357500 0.75485500 0.44942900 1 O O20 1 0.81941800 0.59860000 0.67122800 1 O O21 1 0.81941800 0.40140000 0.82877200 1 O O22 1 0.29061600 0.96367800 0.39536200 1 O O23 1 0.29061600 0.03632200 0.10463800 1 O O24 1 0.70938400 0.03632200 0.60463800 1 O O25 1 0.70938400 0.96367800 0.89536200 1 O O26 1 0.66658600 0.29752300 0.46602700 1 O O27 1 0.66658600 0.70247700 0.03397300 1 O O28 1 0.33341400 0.70247700 0.53397300 1 O O29 1 0.33341400 0.29752300 0.96602700 1 O O30 1 0.39620500 0.50000000 0.75000000 1 O O31 1 0.60379500 0.50000000 0.25000000 1 O O32 1 0.18058200 0.59860000 0.17122800 1 O O33 1 0.08642500 0.24514500 0.55057100 1 " 19132,mp-19132,False,0.020373515416667765,-1.6489427766666662,2000,"# generated using pymatgen data_HgWO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58503242 _cell_length_b 6.58503242 _cell_length_c 5.27409946 _cell_angle_alpha 69.22287503 _cell_angle_beta 69.22287503 _cell_angle_gamma 56.33518303 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgWO4 _chemical_formula_sum 'Hg2 W2 O8' _cell_volume 174.25487960 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.50000000 0.00000000 1 Hg Hg1 1 0.50000000 0.00000000 0.50000000 1 W W2 1 0.81930100 0.18069900 0.75000000 1 W W3 1 0.18069900 0.81930100 0.25000000 1 O O4 1 0.47604800 0.75762100 0.02425600 1 O O5 1 0.24237900 0.52395200 0.47574400 1 O O6 1 0.52395200 0.24237900 0.97574400 1 O O7 1 0.75762100 0.47604800 0.52425600 1 O O8 1 0.00307800 0.18754500 0.97288900 1 O O9 1 0.81245500 0.99692200 0.52711100 1 O O10 1 0.99692200 0.81245500 0.02711100 1 O O11 1 0.18754500 0.00307800 0.47288900 1 " 3513,mp-3513,False,0.0,-0.5277059285714277,2000,"# generated using pymatgen data_Dy2Al3Si2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49456638 _cell_length_b 5.49456638 _cell_length_c 6.62936119 _cell_angle_alpha 79.74759493 _cell_angle_beta 79.74759493 _cell_angle_gamma 43.14465128 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Al3Si2 _chemical_formula_sum 'Dy2 Al3 Si2' _cell_volume 134.33560022 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.61976900 0.61976900 0.67728300 1 Dy Dy1 1 0.38023100 0.38023100 0.32271700 1 Al Al2 1 0.30540400 0.30540400 0.86647200 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 Al Al4 1 0.69459600 0.69459600 0.13352800 1 Si Si5 1 0.09300500 0.09300500 0.35978900 1 Si Si6 1 0.90699500 0.90699500 0.64021100 1 " 1193824,mp-1193824,False,0.47331232961538205,-1.0215577315384627,2000,"# generated using pymatgen data_La(IO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14023200 _cell_length_b 8.20679100 _cell_length_c 6.69585900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(IO3)3 _chemical_formula_sum 'La2 I6 O18' _cell_volume 392.36656855 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.00000000 0.60765800 1 La La1 1 0.00000000 0.50000000 0.39234200 1 I I2 1 0.00000000 0.79398000 0.85475100 1 I I3 1 0.00000000 0.20602000 0.85475100 1 I I4 1 0.50000000 0.70602000 0.14524900 1 I I5 1 0.50000000 0.29398000 0.14524900 1 I I6 1 0.50000000 0.50000000 0.61084600 1 I I7 1 0.00000000 0.00000000 0.38915400 1 O O8 1 0.82589100 0.85503600 0.52193400 1 O O9 1 0.82589100 0.14496400 0.52193400 1 O O10 1 0.17410900 0.85503600 0.52193400 1 O O11 1 0.17410900 0.14496400 0.52193400 1 O O12 1 0.67410900 0.64496400 0.47806600 1 O O13 1 0.67410900 0.35503600 0.47806600 1 O O14 1 0.32589100 0.64496400 0.47806600 1 O O15 1 0.32589100 0.35503600 0.47806600 1 O O16 1 0.50000000 0.00000000 0.26351200 1 O O17 1 0.00000000 0.50000000 0.73648800 1 O O18 1 0.17374300 0.00000000 0.89789500 1 O O19 1 0.82625700 0.00000000 0.89789500 1 O O20 1 0.32625700 0.50000000 0.10210500 1 O O21 1 0.67374300 0.50000000 0.10210500 1 O O22 1 0.50000000 0.76519900 0.87608300 1 O O23 1 0.50000000 0.23480100 0.87608300 1 O O24 1 0.00000000 0.73480100 0.12391700 1 O O25 1 0.00000000 0.26519900 0.12391700 1 " 17509,mp-17509,False,0.1546352035937506,-0.2586636404094813,2000,"# generated using pymatgen data_Rb2NaCr(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93138500 _cell_length_b 7.44117000 _cell_length_c 13.08186341 _cell_angle_alpha 55.95298531 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaCr(CN)6 _chemical_formula_sum 'Rb4 Na2 Cr2 C12 N12' _cell_volume 639.72525766 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.57220100 0.72480500 0.25163000 1 Rb Rb1 1 0.07220100 0.27519500 0.24837000 1 Rb Rb2 1 0.42779900 0.27519500 0.74837000 1 Rb Rb3 1 0.92779900 0.72480500 0.75163000 1 Na Na4 1 0.00000000 0.50000000 0.50000000 1 Na Na5 1 0.50000000 0.50000000 0.00000000 1 Cr Cr6 1 0.00000000 0.00000000 0.00000000 1 Cr Cr7 1 0.50000000 0.00000000 0.50000000 1 C C8 1 0.14061900 0.25864200 0.96483600 1 C C9 1 0.35938100 0.25864200 0.46483600 1 C C10 1 0.85938100 0.74135800 0.03516400 1 C C11 1 0.64061900 0.74135800 0.53516400 1 C C12 1 0.28549200 0.81861300 0.54367400 1 C C13 1 0.78549200 0.18138700 0.95632600 1 C C14 1 0.71450800 0.18138700 0.45632600 1 C C15 1 0.21450800 0.81861300 0.04367400 1 C C16 1 0.02247300 0.10218800 0.81982900 1 C C17 1 0.52247300 0.89781200 0.68017100 1 C C18 1 0.97752700 0.89781200 0.18017100 1 C C19 1 0.47752700 0.10218800 0.31982900 1 N N20 1 0.03722700 0.16384800 0.71556500 1 N N21 1 0.53722700 0.83615200 0.78443500 1 N N22 1 0.96277300 0.83615200 0.28443500 1 N N23 1 0.46277300 0.16384800 0.21556500 1 N N24 1 0.16379800 0.71081800 0.56999400 1 N N25 1 0.33620200 0.71081800 0.06999400 1 N N26 1 0.83620200 0.28918200 0.43000600 1 N N27 1 0.66379800 0.28918200 0.93000600 1 N N28 1 0.22264900 0.40755400 0.94368100 1 N N29 1 0.72264900 0.59244600 0.55631900 1 N N30 1 0.77735100 0.59244600 0.05631900 1 N N31 1 0.27735100 0.40755400 0.44368100 1 " 3433,mp-3433,False,0.0,-0.3887842511111111,2000,"# generated using pymatgen data_YMgNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93634214 _cell_length_b 4.93634214 _cell_length_c 4.93634214 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMgNi4 _chemical_formula_sum 'Y1 Mg1 Ni4' _cell_volume 85.05517868 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Ni Ni2 1 0.62418100 0.62418100 0.12745800 1 Ni Ni3 1 0.62418100 0.12745800 0.62418100 1 Ni Ni4 1 0.12745800 0.62418100 0.62418100 1 Ni Ni5 1 0.62418100 0.62418100 0.62418100 1 " 1193725,mp-1193725,False,0.14070585333333607,-1.4191056393333326,2000,"# generated using pymatgen data_Pb4C(Cl3O2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33316200 _cell_length_b 4.26033400 _cell_length_c 16.59559478 _cell_angle_alpha 86.80350653 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb4C(Cl3O2)2 _chemical_formula_sum 'Pb8 C2 Cl12 O8' _cell_volume 658.85381262 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75000000 0.76331100 0.47383000 1 Pb Pb1 1 0.25000000 0.23668900 0.52617000 1 Pb Pb2 1 0.75000000 0.75172600 0.98665800 1 Pb Pb3 1 0.25000000 0.24827400 0.01334200 1 Pb Pb4 1 0.50648200 0.31705400 0.23737600 1 Pb Pb5 1 0.00648200 0.68294600 0.76262400 1 Pb Pb6 1 0.49351800 0.68294600 0.76262400 1 Pb Pb7 1 0.99351800 0.31705400 0.23737600 1 C C8 1 0.75000000 0.09067700 0.74249400 1 C C9 1 0.25000000 0.90932300 0.25750600 1 Cl Cl10 1 0.75000000 0.78697700 0.28939000 1 Cl Cl11 1 0.25000000 0.21302300 0.71061000 1 Cl Cl12 1 0.75000000 0.23967200 0.10799600 1 Cl Cl13 1 0.25000000 0.76032800 0.89200400 1 Cl Cl14 1 0.44873900 0.73010200 0.08471100 1 Cl Cl15 1 0.94873900 0.26989800 0.91528900 1 Cl Cl16 1 0.55126100 0.26989800 0.91528900 1 Cl Cl17 1 0.05126100 0.73010200 0.08471100 1 Cl Cl18 1 0.52825500 0.26559100 0.41717200 1 Cl Cl19 1 0.02825500 0.73440900 0.58282800 1 Cl Cl20 1 0.47174500 0.73440900 0.58282800 1 Cl Cl21 1 0.97174500 0.26559100 0.41717200 1 O O22 1 0.75000000 0.82093200 0.78529300 1 O O23 1 0.25000000 0.17906800 0.21470700 1 O O24 1 0.62836600 0.20996300 0.72067700 1 O O25 1 0.12836600 0.79003700 0.27932300 1 O O26 1 0.37163400 0.79003700 0.27932300 1 O O27 1 0.87163400 0.20996300 0.72067700 1 O O28 1 0.75000000 0.24915800 0.54454800 1 O O29 1 0.25000000 0.75084200 0.45545200 1 " 1193691,mp-1193691,False,0.19864634598461262,-0.9966034459495193,2000,"# generated using pymatgen data_CoH4SeClO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08623968 _cell_length_b 7.18749862 _cell_length_c 7.61890813 _cell_angle_alpha 66.37688821 _cell_angle_beta 69.22074653 _cell_angle_gamma 72.95852151 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH4SeClO6 _chemical_formula_sum 'Co2 H8 Se2 Cl2 O12' _cell_volume 327.20655144 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.50000000 0.00000000 1 Co Co1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.50321700 0.38031000 0.37542300 1 H H3 1 0.49678300 0.61969000 0.62457700 1 H H4 1 0.38154400 0.61539300 0.32536300 1 H H5 1 0.61845600 0.38460700 0.67463700 1 H H6 1 0.84541500 0.66460200 0.59797500 1 H H7 1 0.15458500 0.33539800 0.40202500 1 H H8 1 0.91811600 0.74900500 0.36211000 1 H H9 1 0.08188400 0.25099500 0.63789000 1 Se Se10 1 0.79189200 0.79541600 0.97806000 1 Se Se11 1 0.20810800 0.20458400 0.02194000 1 Cl Cl12 1 0.63430700 0.12832100 0.60141200 1 Cl Cl13 1 0.36569300 0.87167900 0.39858800 1 O O14 1 0.99953300 0.86405200 0.77323900 1 O O15 1 0.00046700 0.13594800 0.22676100 1 O O16 1 0.75867500 0.57894900 0.94197200 1 O O17 1 0.24132500 0.42105100 0.05802800 1 O O18 1 0.89359200 0.68772700 0.16991500 1 O O19 1 0.10640800 0.31227300 0.83008500 1 O O20 1 0.40937900 0.48380600 0.29782000 1 O O21 1 0.59062100 0.51619400 0.70218000 1 O O22 1 0.37952800 0.75689000 0.93564100 1 O O23 1 0.62047200 0.24311000 0.06435900 1 O O24 1 0.94473200 0.74134300 0.48456000 1 O O25 1 0.05526800 0.25865700 0.51544000 1 " 3446,mp-3446,False,0.0,-3.807866935714285,2000,"# generated using pymatgen data_SrTm2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37303000 _cell_length_b 10.07191400 _cell_length_c 11.85069700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTm2O4 _chemical_formula_sum 'Sr4 Tm8 O16' _cell_volume 402.60216583 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.25381300 0.85031200 1 Sr Sr1 1 0.25000000 0.74618700 0.14968800 1 Sr Sr2 1 0.75000000 0.75381300 0.64968800 1 Sr Sr3 1 0.25000000 0.24618700 0.35031200 1 Tm Tm4 1 0.25000000 0.57821200 0.89061800 1 Tm Tm5 1 0.75000000 0.42178800 0.10938200 1 Tm Tm6 1 0.25000000 0.07821200 0.60938200 1 Tm Tm7 1 0.75000000 0.92178800 0.39061800 1 Tm Tm8 1 0.75000000 0.92602300 0.88777200 1 Tm Tm9 1 0.25000000 0.07397700 0.11222800 1 Tm Tm10 1 0.75000000 0.42602300 0.61222800 1 Tm Tm11 1 0.25000000 0.57397700 0.38777200 1 O O12 1 0.25000000 0.57505300 0.57617000 1 O O13 1 0.75000000 0.42494700 0.42383000 1 O O14 1 0.25000000 0.07505300 0.92383000 1 O O15 1 0.75000000 0.92494700 0.07617000 1 O O16 1 0.25000000 0.48240700 0.21640900 1 O O17 1 0.75000000 0.51759300 0.78359100 1 O O18 1 0.25000000 0.98240700 0.28359100 1 O O19 1 0.75000000 0.01759300 0.71640900 1 O O20 1 0.25000000 0.87785400 0.52052000 1 O O21 1 0.75000000 0.12214600 0.47948000 1 O O22 1 0.25000000 0.37785400 0.97948000 1 O O23 1 0.75000000 0.62214600 0.02052000 1 O O24 1 0.75000000 0.70983800 0.33010500 1 O O25 1 0.25000000 0.29016200 0.66989500 1 O O26 1 0.75000000 0.20983800 0.16989500 1 O O27 1 0.25000000 0.79016200 0.83010500 1 " 17447,mp-17447,False,0.0,-3.3006817614583333,2000,"# generated using pymatgen data_Sr10P6SO24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.93135772 _cell_length_b 9.93135772 _cell_length_c 7.28635200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999814 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr10P6SO24 _chemical_formula_sum 'Sr10 P6 S1 O24' _cell_volume 622.38345355 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.98861600 0.74278000 0.74076400 1 Sr Sr1 1 0.25722000 0.24583500 0.74076400 1 Sr Sr2 1 0.75416500 0.01138400 0.74076400 1 Sr Sr3 1 0.74278000 0.75416500 0.25923600 1 Sr Sr4 1 0.01138400 0.25722000 0.25923600 1 Sr Sr5 1 0.24583500 0.98861600 0.25923600 1 Sr Sr6 1 0.66666700 0.33333300 0.48117700 1 Sr Sr7 1 0.33333300 0.66666700 0.51882300 1 Sr Sr8 1 0.66666700 0.33333300 0.97906300 1 Sr Sr9 1 0.33333300 0.66666700 0.02093700 1 P P10 1 0.36903800 0.97108300 0.75301600 1 P P11 1 0.60204500 0.63096200 0.75301600 1 P P12 1 0.97108300 0.60204500 0.24698400 1 P P13 1 0.02891700 0.39795500 0.75301600 1 P P14 1 0.39795500 0.36903800 0.24698400 1 P P15 1 0.63096200 0.02891700 0.24698400 1 S S16 1 0.00000000 0.00000000 0.50000000 1 O O17 1 0.47921200 0.15027900 0.73918200 1 O O18 1 0.09919400 0.38110200 0.56946800 1 O O19 1 0.28190900 0.90080600 0.56946800 1 O O20 1 0.61889800 0.71809100 0.56946800 1 O O21 1 0.90080600 0.61889800 0.43053200 1 O O22 1 0.71809100 0.09919400 0.43053200 1 O O23 1 0.38110200 0.28190900 0.43053200 1 O O24 1 0.06488000 0.30987600 0.90469000 1 O O25 1 0.24499600 0.93512000 0.90469000 1 O O26 1 0.69012400 0.75500400 0.90469000 1 O O27 1 0.30987600 0.24499600 0.09531000 1 O O28 1 0.11244800 0.57613500 0.79491900 1 O O29 1 0.46368700 0.88755200 0.79491900 1 O O30 1 0.42386500 0.53631300 0.79491900 1 O O31 1 0.88755200 0.42386500 0.20508100 1 O O32 1 0.53631300 0.11244800 0.20508100 1 O O33 1 0.32893300 0.47921200 0.26081800 1 O O34 1 0.52078800 0.84972100 0.26081800 1 O O35 1 0.15027900 0.67106700 0.26081800 1 O O36 1 0.67106700 0.52078800 0.73918200 1 O O37 1 0.75500400 0.06488000 0.09531000 1 O O38 1 0.84972100 0.32893300 0.73918200 1 O O39 1 0.57613500 0.46368700 0.20508100 1 O O40 1 0.93512000 0.69012400 0.09531000 1 " 19065,mp-19065,False,0.03470342934210713,-3.6612981384210515,2000,"# generated using pymatgen data_Ho6WO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65504205 _cell_length_b 6.65504205 _cell_length_c 6.65504176 _cell_angle_alpha 98.71985775 _cell_angle_beta 98.71985775 _cell_angle_gamma 98.71984963 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho6WO12 _chemical_formula_sum 'Ho6 W1 O12' _cell_volume 283.33961095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.60725000 0.14204700 0.30991100 1 Ho Ho1 1 0.85795300 0.69008900 0.39275000 1 Ho Ho2 1 0.69008900 0.39275000 0.85795300 1 Ho Ho3 1 0.39275000 0.85795300 0.69008900 1 Ho Ho4 1 0.14204700 0.30991100 0.60725000 1 Ho Ho5 1 0.30991100 0.60725000 0.14204700 1 W W6 1 0.00000000 0.00000000 0.00000000 1 O O7 1 0.59411200 0.43348000 0.17617300 1 O O8 1 0.43348000 0.17617300 0.59411200 1 O O9 1 0.17617300 0.59411200 0.43348000 1 O O10 1 0.40588800 0.56652000 0.82382700 1 O O11 1 0.56652000 0.82382700 0.40588800 1 O O12 1 0.82382700 0.40588800 0.56652000 1 O O13 1 0.70966000 0.03008600 0.92952700 1 O O14 1 0.07047300 0.29034000 0.96991400 1 O O15 1 0.96991400 0.07047300 0.29034000 1 O O16 1 0.29034000 0.96991400 0.07047300 1 O O17 1 0.92952700 0.70966000 0.03008600 1 O O18 1 0.03008600 0.92952700 0.70966000 1 " 17439,mp-17439,False,0.0,-2.9181464228518528,2000,"# generated using pymatgen data_KSm(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53055772 _cell_length_b 7.53055772 _cell_length_c 10.70902437 _cell_angle_alpha 79.04050612 _cell_angle_beta 79.04050612 _cell_angle_gamma 115.51496769 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSm(PO3)4 _chemical_formula_sum 'K2 Sm2 P8 O24' _cell_volume 512.09296677 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.31060400 0.68939600 0.25000000 1 K K1 1 0.68939600 0.31060400 0.75000000 1 Sm Sm2 1 0.62068700 0.37931300 0.25000000 1 Sm Sm3 1 0.37931300 0.62068700 0.75000000 1 P P4 1 0.12175300 0.78685200 0.99553000 1 P P5 1 0.21314800 0.87824700 0.50447000 1 P P6 1 0.87824700 0.21314800 0.00447000 1 P P7 1 0.78685200 0.12175300 0.49553000 1 P P8 1 0.75162700 0.80476000 0.94964400 1 P P9 1 0.19524000 0.24837300 0.55035600 1 P P10 1 0.24837300 0.19524000 0.05035600 1 P P11 1 0.80476000 0.75162700 0.44964400 1 O O12 1 0.99118100 0.85445700 0.91392500 1 O O13 1 0.14554300 0.00881900 0.58607500 1 O O14 1 0.00881900 0.14554300 0.08607500 1 O O15 1 0.85445700 0.99118100 0.41392500 1 O O16 1 0.77729900 0.03188100 0.93726300 1 O O17 1 0.96811900 0.22270100 0.56273700 1 O O18 1 0.22270100 0.96811900 0.06273700 1 O O19 1 0.03188100 0.77729900 0.43726300 1 O O20 1 0.67272000 0.74302600 0.83888900 1 O O21 1 0.25697400 0.32728000 0.66111100 1 O O22 1 0.32728000 0.25697400 0.16111100 1 O O23 1 0.74302600 0.67272000 0.33888900 1 O O24 1 0.66906600 0.63804800 0.59225800 1 O O25 1 0.36195200 0.33093400 0.90774200 1 O O26 1 0.33093400 0.36195200 0.40774200 1 O O27 1 0.63804800 0.66906600 0.09225800 1 O O28 1 0.80080700 0.30022200 0.39544300 1 O O29 1 0.69977800 0.19919300 0.10455700 1 O O30 1 0.19919300 0.69977800 0.60455700 1 O O31 1 0.30022200 0.80080700 0.89544300 1 O O32 1 0.59418900 0.98752800 0.61217100 1 O O33 1 0.01247200 0.40581100 0.88782900 1 O O34 1 0.40581100 0.01247200 0.38782900 1 O O35 1 0.98752800 0.59418900 0.11217100 1 " 19127,mp-19127,False,0.0007381334166671749,-2.532437104333334,2000,"# generated using pymatgen data_Sr2FeMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64449782 _cell_length_b 9.74214301 _cell_length_c 5.64450656 _cell_angle_alpha 74.28632175 _cell_angle_beta 60.71813735 _cell_angle_gamma 74.28639129 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeMoO6 _chemical_formula_sum 'Sr4 Fe2 Mo2 O12' _cell_volume 257.04754167 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.62499700 0.12499100 0.62499600 1 Sr Sr1 1 0.12500100 0.62497200 0.12500100 1 Sr Sr2 1 0.37501600 0.87500400 0.37501600 1 Sr Sr3 1 0.87502000 0.37498800 0.87502100 1 Fe Fe4 1 0.49930200 0.50062600 0.49930200 1 Fe Fe5 1 0.99931300 0.00065300 0.99931400 1 Mo Mo6 1 0.25032400 0.24967000 0.25032400 1 Mo Mo7 1 0.75032100 0.74967300 0.75032100 1 O O8 1 0.12796900 0.12792100 0.12796600 1 O O9 1 0.62796500 0.62791000 0.62796600 1 O O10 1 0.87207500 0.87208300 0.87207400 1 O O11 1 0.37207100 0.37206800 0.37207300 1 O O12 1 0.37410100 0.87530700 0.87529100 1 O O13 1 0.87411300 0.37529900 0.37528600 1 O O14 1 0.12610400 0.62455600 0.62481400 1 O O15 1 0.62610000 0.12455800 0.12481700 1 O O16 1 0.87529200 0.87530700 0.37410100 1 O O17 1 0.37528600 0.37529900 0.87411200 1 O O18 1 0.62481400 0.62455600 0.12610400 1 O O19 1 0.12481700 0.12455900 0.62610100 1 " 3466,mp-3466,False,0.0,-3.658762789,2000,"# generated using pymatgen data_PrAlO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35772312 _cell_length_b 5.35772312 _cell_length_c 5.35772249 _cell_angle_alpha 60.48396166 _cell_angle_beta 60.48396166 _cell_angle_gamma 60.48396928 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAlO3 _chemical_formula_sum 'Pr2 Al2 O6' _cell_volume 109.93869165 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.75000000 0.75000000 0.75000000 1 Pr Pr1 1 0.25000000 0.25000000 0.25000000 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.75000000 0.29772600 0.20227400 1 O O5 1 0.20227400 0.75000000 0.29772600 1 O O6 1 0.29772600 0.20227400 0.75000000 1 O O7 1 0.25000000 0.70227400 0.79772600 1 O O8 1 0.70227400 0.79772600 0.25000000 1 O O9 1 0.79772600 0.25000000 0.70227400 1 " 1238093,mp-1238093,False,0.2694535072916615,-0.9546357112500002,2000,"# generated using pymatgen data_HgAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.65531700 _cell_length_b 5.35878000 _cell_length_c 7.46402040 _cell_angle_alpha 56.59249185 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgAsO4 _chemical_formula_sum 'Hg4 As4 O16' _cell_volume 422.55338227 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.99039200 0.18868400 0.74016800 1 Hg Hg1 1 0.50960800 0.18868400 0.24016800 1 Hg Hg2 1 0.00960800 0.81131600 0.25983200 1 Hg Hg3 1 0.49039200 0.81131600 0.75983200 1 As As4 1 0.85308000 0.40683700 0.01954100 1 As As5 1 0.64692000 0.40683700 0.51954100 1 As As6 1 0.14692000 0.59316300 0.98045900 1 As As7 1 0.35308000 0.59316300 0.48045900 1 O O8 1 0.90654900 0.70109800 0.01388600 1 O O9 1 0.59345100 0.70109800 0.51388600 1 O O10 1 0.09345100 0.29890200 0.98611400 1 O O11 1 0.40654900 0.29890200 0.48611400 1 O O12 1 0.88063900 0.45901000 0.76652500 1 O O13 1 0.61936100 0.45901000 0.26652500 1 O O14 1 0.11936100 0.54099000 0.23347500 1 O O15 1 0.38063900 0.54099000 0.73347500 1 O O16 1 0.88655400 0.07102700 0.25654700 1 O O17 1 0.61344600 0.07102700 0.75654700 1 O O18 1 0.11344600 0.92897300 0.74345300 1 O O19 1 0.38655400 0.92897300 0.24345300 1 O O20 1 0.71654300 0.41833500 0.99573900 1 O O21 1 0.78345700 0.41833500 0.49573900 1 O O22 1 0.28345700 0.58166500 0.00426100 1 O O23 1 0.21654300 0.58166500 0.50426100 1 " 17359,mp-17359,False,0.028133702484844036,-2.8729494584482755,2000,"# generated using pymatgen data_CsTiP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.40297400 _cell_length_b 7.87492000 _cell_length_c 8.44939582 _cell_angle_alpha 75.01815052 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTiP2O7 _chemical_formula_sum 'Cs4 Ti4 P8 O28' _cell_volume 668.66707327 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.30211900 0.19927400 0.45362900 1 Cs Cs1 1 0.80211900 0.80072600 0.04637100 1 Cs Cs2 1 0.69788100 0.80072600 0.54637100 1 Cs Cs3 1 0.19788100 0.19927400 0.95362900 1 Ti Ti4 1 0.89768300 0.24040900 0.24220600 1 Ti Ti5 1 0.39768300 0.75959100 0.25779400 1 Ti Ti6 1 0.10231700 0.75959100 0.75779400 1 Ti Ti7 1 0.60231700 0.24040900 0.74220600 1 P P8 1 0.62821600 0.42481000 0.31833400 1 P P9 1 0.12821600 0.57519000 0.18166600 1 P P10 1 0.37178400 0.57519000 0.68166600 1 P P11 1 0.87178400 0.42481000 0.81833400 1 P P12 1 0.59659000 0.13000000 0.16934800 1 P P13 1 0.09659000 0.87000000 0.33065200 1 P P14 1 0.40341000 0.87000000 0.83065200 1 P P15 1 0.90341000 0.13000000 0.66934800 1 O O16 1 0.56794400 0.60716500 0.27298800 1 O O17 1 0.06794400 0.39283500 0.22701200 1 O O18 1 0.43205600 0.39283500 0.72701200 1 O O19 1 0.93205600 0.60716500 0.77298800 1 O O20 1 0.77071900 0.43429500 0.27069700 1 O O21 1 0.27071900 0.56570500 0.22930300 1 O O22 1 0.22928100 0.56570500 0.72930300 1 O O23 1 0.72928100 0.43429500 0.77069700 1 O O24 1 0.60434500 0.32271400 0.49695200 1 O O25 1 0.10434500 0.67728600 0.00304800 1 O O26 1 0.39565500 0.67728600 0.50304800 1 O O27 1 0.89565500 0.32271400 0.99695200 1 O O28 1 0.55217200 0.31392200 0.20765600 1 O O29 1 0.05217200 0.68607800 0.29234400 1 O O30 1 0.44782800 0.68607800 0.79234400 1 O O31 1 0.94782800 0.31392200 0.70765600 1 O O32 1 0.49603000 0.01038200 0.73696300 1 O O33 1 0.99603000 0.98961800 0.76303700 1 O O34 1 0.50397000 0.98961800 0.26303700 1 O O35 1 0.00397000 0.01038200 0.23696300 1 O O36 1 0.76495500 0.09084400 0.73112800 1 O O37 1 0.26495500 0.90915600 0.76887200 1 O O38 1 0.23504500 0.90915600 0.26887200 1 O O39 1 0.73504500 0.09084400 0.23112700 1 O O40 1 0.58636600 0.16099700 0.98383600 1 O O41 1 0.08636600 0.83900300 0.51616400 1 O O42 1 0.41363400 0.83900300 0.01616400 1 O O43 1 0.91363400 0.16099700 0.48383600 1 " 17304,mp-17304,False,0.0,-2.290310616470588,2000,"# generated using pymatgen data_Ba4Ru3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31161222 _cell_length_b 7.31161222 _cell_length_c 13.30291000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 132.66703973 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ru3O10 _chemical_formula_sum 'Ba8 Ru6 O20' _cell_volume 522.92599637 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.96538600 0.03461400 0.63949400 1 Ba Ba1 1 0.03461400 0.96538600 0.36050600 1 Ba Ba2 1 0.53461400 0.46538600 0.13949400 1 Ba Ba3 1 0.46538600 0.53461400 0.86050600 1 Ba Ba4 1 0.25962800 0.74037200 0.61310000 1 Ba Ba5 1 0.74037200 0.25962800 0.38690000 1 Ba Ba6 1 0.24037200 0.75962800 0.11310000 1 Ba Ba7 1 0.75962800 0.24037200 0.88690000 1 Ru Ru8 1 0.62415100 0.37584900 0.64911300 1 Ru Ru9 1 0.37584900 0.62415100 0.35088700 1 Ru Ru10 1 0.87584900 0.12415100 0.14911300 1 Ru Ru11 1 0.12415100 0.87584900 0.85088700 1 Ru Ru12 1 0.50000000 0.50000000 0.50000000 1 Ru Ru13 1 0.00000000 0.00000000 0.00000000 1 O O14 1 0.76942700 0.23057300 0.65031500 1 O O15 1 0.23057300 0.76942700 0.34968500 1 O O16 1 0.73057300 0.26942700 0.15031500 1 O O17 1 0.26942700 0.73057300 0.84968500 1 O O18 1 0.62076200 0.84069500 0.46478500 1 O O19 1 0.84069500 0.62076200 0.53521500 1 O O20 1 0.87923800 0.65930500 0.96478500 1 O O21 1 0.65930500 0.87923800 0.03521500 1 O O22 1 0.37923800 0.15930500 0.53521500 1 O O23 1 0.15930500 0.37923800 0.46478500 1 O O24 1 0.12076200 0.34069500 0.03521500 1 O O25 1 0.34069500 0.12076200 0.96478500 1 O O26 1 0.46480800 0.53519200 0.64986100 1 O O27 1 0.53519200 0.46480800 0.35013900 1 O O28 1 0.36934600 0.13065400 0.75000000 1 O O29 1 0.13065400 0.36934600 0.25000000 1 O O30 1 0.63065400 0.86934600 0.25000000 1 O O31 1 0.86934600 0.63065400 0.75000000 1 O O32 1 0.96480800 0.03519200 0.85013900 1 O O33 1 0.03519200 0.96480800 0.14986100 1 " 17273,mp-17273,False,0.0,-1.775225107500001,2000,"# generated using pymatgen data_Ba(HoTe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47581100 _cell_length_b 13.79725900 _cell_length_c 16.26826200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(HoTe2)2 _chemical_formula_sum 'Ba4 Ho8 Te16' _cell_volume 1004.62900869 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.26130100 0.83037900 1 Ba Ba1 1 0.25000000 0.73869900 0.16962100 1 Ba Ba2 1 0.75000000 0.76130100 0.66962100 1 Ba Ba3 1 0.25000000 0.23869900 0.33037900 1 Ho Ho4 1 0.25000000 0.08069500 0.59646700 1 Ho Ho5 1 0.75000000 0.91930500 0.40353300 1 Ho Ho6 1 0.25000000 0.58069500 0.90353300 1 Ho Ho7 1 0.75000000 0.41930500 0.09646700 1 Ho Ho8 1 0.75000000 0.94104600 0.89023400 1 Ho Ho9 1 0.25000000 0.05895400 0.10976600 1 Ho Ho10 1 0.75000000 0.44104600 0.60976600 1 Ho Ho11 1 0.25000000 0.55895400 0.39023400 1 Te Te12 1 0.25000000 0.47250900 0.21580700 1 Te Te13 1 0.75000000 0.52749100 0.78419300 1 Te Te14 1 0.25000000 0.97250900 0.28419300 1 Te Te15 1 0.75000000 0.02749100 0.71580700 1 Te Te16 1 0.25000000 0.37322000 0.97163900 1 Te Te17 1 0.75000000 0.62678000 0.02836100 1 Te Te18 1 0.25000000 0.87322000 0.52836100 1 Te Te19 1 0.75000000 0.12678000 0.47163900 1 Te Te20 1 0.25000000 0.29531900 0.65968200 1 Te Te21 1 0.75000000 0.70468100 0.34031800 1 Te Te22 1 0.25000000 0.79531900 0.84031800 1 Te Te23 1 0.75000000 0.20468100 0.15968200 1 Te Te24 1 0.75000000 0.41018400 0.42405600 1 Te Te25 1 0.25000000 0.58981600 0.57594400 1 Te Te26 1 0.75000000 0.91018400 0.07594400 1 Te Te27 1 0.25000000 0.08981600 0.92405600 1 " 1237770,mp-1237770,False,0.47633875269230863,0.3686730455128213,2000,"# generated using pymatgen data_Mo12P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53253108 _cell_length_b 7.53253108 _cell_length_c 7.53253137 _cell_angle_alpha 86.78605104 _cell_angle_beta 86.78605104 _cell_angle_gamma 86.78605554 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo12P _chemical_formula_sum 'Mo24 P2' _cell_volume 425.44430342 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.44067600 0.57284900 0.24163700 1 Mo Mo1 1 0.24163700 0.44067600 0.57284900 1 Mo Mo2 1 0.57284900 0.24163700 0.44067600 1 Mo Mo3 1 0.36887400 0.88371700 0.05009000 1 Mo Mo4 1 0.05009000 0.36887400 0.88371700 1 Mo Mo5 1 0.88371700 0.05009000 0.36887400 1 Mo Mo6 1 0.13952500 0.76738900 0.37572400 1 Mo Mo7 1 0.37572400 0.13952500 0.76738900 1 Mo Mo8 1 0.76738900 0.37572400 0.13952500 1 Mo Mo9 1 0.95275900 0.71270500 0.67189000 1 Mo Mo10 1 0.67189000 0.95275900 0.71270500 1 Mo Mo11 1 0.71270500 0.67189000 0.95275900 1 Mo Mo12 1 0.02664400 0.09848600 0.65852800 1 Mo Mo13 1 0.65852800 0.02664400 0.09848600 1 Mo Mo14 1 0.09848600 0.65852800 0.02664500 1 Mo Mo15 1 0.86974500 0.40274700 0.52537200 1 Mo Mo16 1 0.52537200 0.86974500 0.40274700 1 Mo Mo17 1 0.40274700 0.52537200 0.86974500 1 Mo Mo18 1 0.68768800 0.30664400 0.80767400 1 Mo Mo19 1 0.80767400 0.68768800 0.30664400 1 Mo Mo20 1 0.30664400 0.80767400 0.68768800 1 Mo Mo21 1 0.37801900 0.27604500 0.09453400 1 Mo Mo22 1 0.09453400 0.37801900 0.27604500 1 Mo Mo23 1 0.27604500 0.09453400 0.37801900 1 P P24 1 0.93212400 0.93212400 0.93212400 1 P P25 1 0.61761400 0.61761400 0.61761400 1 " 19115,mp-19115,False,0.0,-2.2285215825,2000,"# generated using pymatgen data_CaFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38552000 _cell_length_b 5.44670100 _cell_length_c 7.64091800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeO3 _chemical_formula_sum 'Ca4 Fe4 O12' _cell_volume 224.13347116 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50780700 0.54158600 0.75000000 1 Ca Ca1 1 0.49219300 0.45841400 0.25000000 1 Ca Ca2 1 0.99219300 0.04158600 0.75000000 1 Ca Ca3 1 0.00780700 0.95841400 0.25000000 1 Fe Fe4 1 0.50000000 0.00000000 0.50000000 1 Fe Fe5 1 0.50000000 0.00000000 0.00000000 1 Fe Fe6 1 0.00000000 0.50000000 0.00000000 1 Fe Fe7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.21011400 0.21103100 0.03843800 1 O O9 1 0.21011400 0.21103100 0.46156200 1 O O10 1 0.71011400 0.28896900 0.96156200 1 O O11 1 0.78988600 0.78896900 0.53843800 1 O O12 1 0.28988600 0.71103100 0.46156200 1 O O13 1 0.78988600 0.78896900 0.96156200 1 O O14 1 0.42650500 0.98265700 0.75000000 1 O O15 1 0.92650500 0.51734300 0.25000000 1 O O16 1 0.07349500 0.48265700 0.75000000 1 O O17 1 0.71011400 0.28896900 0.53843800 1 O O18 1 0.28988600 0.71103100 0.03843800 1 O O19 1 0.57349500 0.01734300 0.25000000 1 " 17237,mp-17237,False,0.0,-3.1304400277272735,2000,"# generated using pymatgen data_Gd3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48977861 _cell_length_b 6.48977861 _cell_length_c 7.48788700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.68410591 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3RuO7 _chemical_formula_sum 'Gd6 Ru2 O14' _cell_volume 295.04099113 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.47819700 0.92617700 0.75000000 1 Gd Gd1 1 0.52180300 0.07382300 0.25000000 1 Gd Gd2 1 0.92617700 0.47819700 0.75000000 1 Gd Gd3 1 0.07382300 0.52180300 0.25000000 1 Gd Gd4 1 0.00000000 0.00000000 0.50000000 1 Gd Gd5 1 0.00000000 0.00000000 0.00000000 1 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.58721900 0.58721900 0.75000000 1 O O9 1 0.41278100 0.41278100 0.25000000 1 O O10 1 0.84338800 0.10815400 0.75000000 1 O O11 1 0.15661200 0.89184600 0.25000000 1 O O12 1 0.10815400 0.84338800 0.75000000 1 O O13 1 0.89184600 0.15661200 0.25000000 1 O O14 1 0.43815200 0.18282100 0.96114700 1 O O15 1 0.56184800 0.81717900 0.46114700 1 O O16 1 0.18282100 0.43815200 0.96114700 1 O O17 1 0.81717900 0.56184800 0.46114700 1 O O18 1 0.43815200 0.18282100 0.53885300 1 O O19 1 0.56184800 0.81717900 0.03885300 1 O O20 1 0.81717900 0.56184800 0.03885300 1 O O21 1 0.18282100 0.43815200 0.53885300 1 " 17234,mp-17234,False,0.0383730787802925,-2.880414863909091,2000,"# generated using pymatgen data_KTiP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.44252800 _cell_length_b 7.52028900 _cell_length_c 8.29585120 _cell_angle_alpha 73.39935992 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiP2O7 _chemical_formula_sum 'K4 Ti4 P8 O28' _cell_volume 624.32597599 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.17556500 0.18063500 0.44085300 1 K K1 1 0.67556500 0.81936500 0.05914700 1 K K2 1 0.82443500 0.81936500 0.55914700 1 K K3 1 0.32443500 0.18063500 0.94085300 1 Ti Ti4 1 0.10162900 0.76408200 0.25956100 1 Ti Ti5 1 0.60162900 0.23591800 0.24043900 1 Ti Ti6 1 0.89837100 0.23591800 0.74043900 1 Ti Ti7 1 0.39837100 0.76408200 0.75956100 1 P P8 1 0.40222000 0.86664300 0.32645000 1 P P9 1 0.90222000 0.13335700 0.17355000 1 P P10 1 0.59778000 0.13335700 0.67355000 1 P P11 1 0.09778000 0.86664300 0.82645000 1 P P12 1 0.36124000 0.55627400 0.18985600 1 P P13 1 0.86124000 0.44372600 0.31014400 1 P P14 1 0.63876000 0.44372600 0.81014400 1 P P15 1 0.13876000 0.55627400 0.68985600 1 O O16 1 0.40853700 0.84974200 0.51354800 1 O O17 1 0.90853700 0.15025800 0.98645200 1 O O18 1 0.59146300 0.15025800 0.48645200 1 O O19 1 0.09146300 0.84974200 0.01354800 1 O O20 1 0.26795600 0.92175300 0.25386400 1 O O21 1 0.76795600 0.07824700 0.24613600 1 O O22 1 0.73204400 0.07824700 0.74613600 1 O O23 1 0.23204400 0.92175300 0.75386400 1 O O24 1 0.00441000 0.00425400 0.27588600 1 O O25 1 0.50441000 0.99574600 0.22411400 1 O O26 1 0.99559000 0.99574600 0.72411400 1 O O27 1 0.49559000 0.00425400 0.77588600 1 O O28 1 0.43584200 0.66137700 0.30984200 1 O O29 1 0.93584200 0.33862300 0.19015800 1 O O30 1 0.56415800 0.33862300 0.69015800 1 O O31 1 0.06415800 0.66137700 0.80984200 1 O O32 1 0.28087300 0.54427800 0.73805100 1 O O33 1 0.78087300 0.45572200 0.76194900 1 O O34 1 0.71912700 0.45572200 0.26194900 1 O O35 1 0.21912700 0.54427800 0.23805200 1 O O36 1 0.57974800 0.63660900 0.77126400 1 O O37 1 0.07974800 0.36339100 0.72873600 1 O O38 1 0.42025200 0.36339100 0.22873600 1 O O39 1 0.92025200 0.63660900 0.27126400 1 O O40 1 0.38841100 0.67637600 0.00949800 1 O O41 1 0.88841100 0.32362400 0.49050200 1 O O42 1 0.61158900 0.32362400 0.99050200 1 O O43 1 0.11158900 0.67637600 0.50949800 1 " 17223,mp-17223,False,0.007668735540534044,-2.4362371185135148,2000,"# generated using pymatgen data_Cr4Co3(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37225532 _cell_length_b 7.96230601 _cell_length_c 9.41149619 _cell_angle_alpha 105.20929516 _cell_angle_beta 108.31695057 _cell_angle_gamma 101.55592396 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr4Co3(PO4)6 _chemical_formula_sum 'Cr4 Co3 P6 O24' _cell_volume 416.08446274 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.61985600 0.54303200 0.89080900 1 Cr Cr1 1 0.04990600 0.71708300 0.52378500 1 Cr Cr2 1 0.38014500 0.45696800 0.10919100 1 Cr Cr3 1 0.95009300 0.28291700 0.47621500 1 Co Co4 1 0.29668500 0.81254200 0.29594500 1 Co Co5 1 0.70331600 0.18745800 0.70405500 1 Co Co6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.77824600 0.85361000 0.23401300 1 P P8 1 0.22175500 0.14639000 0.76598700 1 P P9 1 0.60905000 0.76763100 0.63408000 1 P P10 1 0.39094900 0.23236900 0.36591900 1 P P11 1 0.09399500 0.59618300 0.83317100 1 P P12 1 0.90600700 0.40381700 0.16683000 1 O O13 1 0.79030000 0.05216800 0.29580400 1 O O14 1 0.20969900 0.94783200 0.70419600 1 O O15 1 0.77835400 0.80167500 0.06077200 1 O O16 1 0.22164600 0.19832500 0.93922700 1 O O17 1 0.62902300 0.23807500 0.49146000 1 O O18 1 0.37097700 0.76192500 0.50854000 1 O O19 1 0.00951600 0.18505300 0.65588500 1 O O20 1 0.99048500 0.81494700 0.34411500 1 O O21 1 0.87968700 0.46433400 0.83885400 1 O O22 1 0.12031200 0.53566600 0.16114600 1 O O23 1 0.88279500 0.20875700 0.08454600 1 O O24 1 0.11720600 0.79124300 0.91545400 1 O O25 1 0.92883300 0.45178300 0.34490400 1 O O26 1 0.26878700 0.03565300 0.23806300 1 O O27 1 0.73121200 0.96434700 0.76193700 1 O O28 1 0.31464700 0.54329800 0.91891900 1 O O29 1 0.68535200 0.45670200 0.08108000 1 O O30 1 0.24897900 0.28560500 0.46407500 1 O O31 1 0.07116800 0.54821700 0.65509600 1 O O32 1 0.44793600 0.36628700 0.28344700 1 O O33 1 0.55206400 0.63371300 0.71655400 1 O O34 1 0.45211900 0.26695300 0.76923400 1 O O35 1 0.54788000 0.73304700 0.23076600 1 O O36 1 0.75102000 0.71439500 0.53592600 1 " 17387,mp-17387,False,0.0,-2.185212173229167,2000,"# generated using pymatgen data_LiVAsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58791900 _cell_length_b 7.63337000 _cell_length_c 7.58674100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiVAsO5 _chemical_formula_sum 'Li4 V4 As4 O20' _cell_volume 381.52220785 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.50000000 0.00000000 0.00000000 1 Li Li2 1 0.00000000 0.50000000 0.50000000 1 Li Li3 1 0.50000000 0.50000000 0.50000000 1 V V4 1 0.75000000 0.22621200 0.33137000 1 V V5 1 0.25000000 0.72621100 0.16862900 1 V V6 1 0.75000000 0.27378800 0.83137000 1 V V7 1 0.25000000 0.77378800 0.66862900 1 As As8 1 0.75000000 0.87549000 0.62500900 1 As As9 1 0.75000000 0.62450900 0.12500900 1 As As10 1 0.25000000 0.37549000 0.87499200 1 As As11 1 0.25000000 0.12451000 0.37499200 1 O O12 1 0.75000000 0.00272500 0.81396700 1 O O13 1 0.95437000 0.73575000 0.62796200 1 O O14 1 0.45437000 0.26425000 0.37203900 1 O O15 1 0.04563000 0.23575000 0.87203900 1 O O16 1 0.54563000 0.76425000 0.12796200 1 O O17 1 0.04563000 0.26425000 0.37203900 1 O O18 1 0.54563000 0.73575000 0.62796200 1 O O19 1 0.95437000 0.76425000 0.12796200 1 O O20 1 0.75000000 0.17202700 0.11417500 1 O O21 1 0.25000000 0.82797400 0.88582500 1 O O22 1 0.25000000 0.67202600 0.38582500 1 O O23 1 0.75000000 0.32797300 0.61417500 1 O O24 1 0.45437000 0.23575000 0.87203900 1 O O25 1 0.25000000 0.99727600 0.18603300 1 O O26 1 0.25000000 0.00609700 0.56479000 1 O O27 1 0.75000000 0.49727600 0.31396700 1 O O28 1 0.25000000 0.49390200 0.06479000 1 O O29 1 0.75000000 0.50609700 0.93520900 1 O O30 1 0.75000000 0.99390200 0.43520900 1 O O31 1 0.25000000 0.50272500 0.68603400 1 " 19249,mp-19249,False,0.0,-1.9785447064999993,2000,"# generated using pymatgen data_YbNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18781100 _cell_length_b 5.39532800 _cell_length_c 7.39559800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbNiO3 _chemical_formula_sum 'Yb4 Ni4 O12' _cell_volume 207.00235868 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.51920600 0.93237200 0.75000000 1 Yb Yb1 1 0.01920600 0.56762800 0.25000000 1 Yb Yb2 1 0.98079400 0.43237200 0.75000000 1 Yb Yb3 1 0.48079400 0.06762800 0.25000000 1 Ni Ni4 1 0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.50000000 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Ni Ni7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.19619400 0.29717200 0.45747200 1 O O9 1 0.69619400 0.20282800 0.54252800 1 O O10 1 0.30380600 0.79717200 0.04252800 1 O O11 1 0.80380600 0.70282800 0.95747200 1 O O12 1 0.80380600 0.70282800 0.54252800 1 O O13 1 0.30380600 0.79717200 0.45747200 1 O O14 1 0.69619400 0.20282800 0.95747200 1 O O15 1 0.19619400 0.29717200 0.04252800 1 O O16 1 0.58645800 0.48590400 0.25000000 1 O O17 1 0.08645800 0.01409600 0.75000000 1 O O18 1 0.91354200 0.98590400 0.25000000 1 O O19 1 0.41354200 0.51409600 0.75000000 1 " 1192810,mp-1192810,False,0.9532308150833311,-0.6550561799999997,2000,"# generated using pymatgen data_Mo3(NO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33319556 _cell_length_b 8.33319556 _cell_length_c 9.29726096 _cell_angle_alpha 82.84996901 _cell_angle_beta 82.84996901 _cell_angle_gamma 59.38068765 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3(NO5)2 _chemical_formula_sum 'Mo6 N4 O20' _cell_volume 549.87052471 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.03487100 0.18481900 0.47540000 1 Mo Mo1 1 0.81518100 0.96512900 0.02460000 1 Mo Mo2 1 0.96512900 0.81518100 0.52460000 1 Mo Mo3 1 0.18481900 0.03487100 0.97540000 1 Mo Mo4 1 0.71395200 0.28604800 0.25000000 1 Mo Mo5 1 0.28604800 0.71395200 0.75000000 1 N N6 1 0.23970200 0.39325000 0.15725600 1 N N7 1 0.60675000 0.76029800 0.34274400 1 N N8 1 0.76029800 0.60675000 0.84274400 1 N N9 1 0.39325000 0.23970200 0.65725600 1 O O10 1 0.89585700 0.34027400 0.31246900 1 O O11 1 0.65972600 0.10414300 0.18753100 1 O O12 1 0.10414300 0.65972600 0.68753100 1 O O13 1 0.34027400 0.89585700 0.81246900 1 O O14 1 0.94642600 0.10563900 0.09265600 1 O O15 1 0.89436100 0.05357400 0.40734400 1 O O16 1 0.05357400 0.89436100 0.90734400 1 O O17 1 0.10563900 0.94642600 0.59265600 1 O O18 1 0.62532400 0.47031000 0.11413400 1 O O19 1 0.52969000 0.37467600 0.38586600 1 O O20 1 0.37467600 0.52969000 0.88586600 1 O O21 1 0.47031000 0.62532400 0.61413400 1 O O22 1 0.85046800 0.74095800 0.07837700 1 O O23 1 0.25904200 0.14953200 0.42162300 1 O O24 1 0.14953200 0.25904200 0.92162300 1 O O25 1 0.74095800 0.85046800 0.57837700 1 O O26 1 0.06031200 0.65989200 0.39001400 1 O O27 1 0.34010800 0.93968800 0.10998600 1 O O28 1 0.93968800 0.34010800 0.60998600 1 O O29 1 0.65989200 0.06031200 0.89001400 1 " 16836,mp-16836,False,0.02367958978448126,0.02199619246982749,2000,"# generated using pymatgen data_RbNa2Si17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.47920936 _cell_length_b 10.47920936 _cell_length_c 10.47920936 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNa2Si17 _chemical_formula_sum 'Rb2 Na4 Si34' _cell_volume 813.71168640 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.75000000 0.75000000 1 Rb Rb1 1 0.50000000 0.50000000 0.50000000 1 Na Na2 1 0.62500000 0.12500000 0.12500000 1 Na Na3 1 0.12500000 0.12500000 0.62500000 1 Na Na4 1 0.12500000 0.62500000 0.12500000 1 Na Na5 1 0.12500000 0.12500000 0.12500000 1 Si Si6 1 0.88988200 0.49537000 0.11937800 1 Si Si7 1 0.88988200 0.49537000 0.49537000 1 Si Si8 1 0.11937800 0.49537000 0.49537000 1 Si Si9 1 0.36011800 0.13062200 0.75463000 1 Si Si10 1 0.75463000 0.13062200 0.75463000 1 Si Si11 1 0.13062200 0.75463000 0.36011800 1 Si Si12 1 0.75463000 0.75463000 0.36011800 1 Si Si13 1 0.13062200 0.36011800 0.75463000 1 Si Si14 1 0.36011800 0.75463000 0.13062200 1 Si Si15 1 0.75463000 0.75463000 0.13062200 1 Si Si16 1 0.75463000 0.36011800 0.75463000 1 Si Si17 1 0.11937800 0.49537000 0.88988200 1 Si Si18 1 0.49537000 0.49537000 0.88988200 1 Si Si19 1 0.49537000 0.88988200 0.11937800 1 Si Si20 1 0.49537000 0.11937800 0.88988200 1 Si Si21 1 0.88988200 0.11937800 0.49537000 1 Si Si22 1 0.49537000 0.11937800 0.49537000 1 Si Si23 1 0.36011800 0.75463000 0.75463000 1 Si Si24 1 0.13062200 0.75463000 0.75463000 1 Si Si25 1 0.75463000 0.36011800 0.13062200 1 Si Si26 1 0.90756900 0.27729400 0.90756900 1 Si Si27 1 0.34243100 0.34243100 0.97270600 1 Si Si28 1 0.97270600 0.34243100 0.34243100 1 Si Si29 1 0.34243100 0.34243100 0.34243100 1 Si Si30 1 0.27729400 0.90756900 0.90756900 1 Si Si31 1 0.90756900 0.90756900 0.90756900 1 Si Si32 1 0.90756900 0.90756900 0.27729400 1 Si Si33 1 0.34243100 0.97270600 0.34243100 1 Si Si34 1 0.00000000 0.00000000 0.00000000 1 Si Si35 1 0.25000000 0.25000000 0.25000000 1 Si Si36 1 0.11937800 0.88988200 0.49537000 1 Si Si37 1 0.49537000 0.49537000 0.11937800 1 Si Si38 1 0.75463000 0.13062200 0.36011800 1 Si Si39 1 0.49537000 0.88988200 0.49537000 1 " 20037,mp-20037,False,0.0,-0.6803409761111112,2000,"# generated using pymatgen data_PrInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66200031 _cell_length_b 7.66200031 _cell_length_c 4.10132800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000266 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrInRh _chemical_formula_sum 'Pr3 In3 Rh3' _cell_volume 208.51603270 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.58875800 0.50000000 1 Pr Pr1 1 0.41124200 0.41124200 0.50000000 1 Pr Pr2 1 0.58875800 0.00000000 0.50000000 1 In In3 1 0.75057100 0.75057100 0.00000000 1 In In4 1 0.00000000 0.24942900 0.00000000 1 In In5 1 0.24942900 0.00000000 0.00000000 1 Rh Rh6 1 0.33333300 0.66666700 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.50000000 1 Rh Rh8 1 0.66666700 0.33333300 0.00000000 1 " 1205336,mp-1205336,False,0.0,-2.482319321586207,2000,"# generated using pymatgen data_BaMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93206800 _cell_length_b 5.80473285 _cell_length_c 10.05227633 _cell_angle_alpha 90.00022694 _cell_angle_beta 89.99999430 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnO3 _chemical_formula_sum 'Ba4 Mn4 O12' _cell_volume 287.79000784 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.26780000 0.00000300 0.33332600 1 Ba Ba1 1 0.26779900 0.50000300 0.83332600 1 Ba Ba2 1 0.76780200 0.49999700 0.16667500 1 Ba Ba3 1 0.76780000 0.99999700 0.66667300 1 Mn Mn4 1 0.53359300 0.49999900 0.50000100 1 Mn Mn5 1 0.03359700 0.00000200 0.99999800 1 Mn Mn6 1 0.53357400 0.99999900 0.00000300 1 Mn Mn7 1 0.03358000 0.50000200 0.49999700 1 O O8 1 0.28420200 0.49999700 0.35146200 1 O O9 1 0.28421000 0.99999700 0.85146100 1 O O10 1 0.28420800 0.77721100 0.07427700 1 O O11 1 0.28420300 0.27720800 0.57427900 1 O O12 1 0.28421000 0.22278700 0.07427800 1 O O13 1 0.28420500 0.72279000 0.57428000 1 O O14 1 0.78420000 0.00000300 0.14853900 1 O O15 1 0.78420700 0.50000300 0.64853900 1 O O16 1 0.78420700 0.72278900 0.42572300 1 O O17 1 0.78420000 0.22279300 0.92572100 1 O O18 1 0.78420900 0.27721300 0.42572200 1 O O19 1 0.78420200 0.77720900 0.92571900 1 " 16097,mp-16097,False,0.0,-3.442829535833333,2000,"# generated using pymatgen data_CeSc3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.30525201 _cell_length_b 6.30525201 _cell_length_c 6.30525203 _cell_angle_alpha 103.21228619 _cell_angle_beta 103.21228619 _cell_angle_gamma 103.21229696 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSc3(BO3)4 _chemical_formula_sum 'Ce1 Sc3 B4 O12' _cell_volume 226.91111895 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Sc Sc1 1 0.00000000 0.54803400 0.45196600 1 Sc Sc2 1 0.45196600 0.00000000 0.54803400 1 Sc Sc3 1 0.54803400 0.45196600 0.00000000 1 B B4 1 0.50000000 0.50000000 0.50000000 1 B B5 1 0.95042000 0.04958000 0.50000000 1 B B6 1 0.50000000 0.95042000 0.04958000 1 B B7 1 0.04958000 0.50000000 0.95042000 1 O O8 1 0.09073500 0.90926500 0.50000000 1 O O9 1 0.64045200 0.50000000 0.35954800 1 O O10 1 0.50000000 0.35954800 0.64045200 1 O O11 1 0.35954800 0.64045200 0.50000000 1 O O12 1 0.03039900 0.62753900 0.79918900 1 O O13 1 0.62753900 0.79918900 0.03039900 1 O O14 1 0.79918900 0.03039900 0.62753900 1 O O15 1 0.37246100 0.96960100 0.20081100 1 O O16 1 0.96960100 0.20081100 0.37246100 1 O O17 1 0.20081100 0.37246100 0.96960100 1 O O18 1 0.90926500 0.50000000 0.09073500 1 O O19 1 0.50000000 0.09073500 0.90926500 1 " 20016,mp-20016,False,0.0,-2.5725162399999997,2000,"# generated using pymatgen data_SmCoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29703900 _cell_length_b 5.47679800 _cell_length_c 7.54325300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCoO3 _chemical_formula_sum 'Sm4 Co4 O12' _cell_volume 218.83589919 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.51491500 0.55911300 0.25000000 1 Sm Sm1 1 0.98508500 0.05911300 0.25000000 1 Sm Sm2 1 0.48508500 0.44088700 0.75000000 1 Sm Sm3 1 0.01491500 0.94088700 0.75000000 1 Co Co4 1 0.50000000 0.00000000 0.00000000 1 Co Co5 1 0.00000000 0.50000000 0.50000000 1 Co Co6 1 0.50000000 0.00000000 0.50000000 1 Co Co7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.41256000 0.98051200 0.25000000 1 O O9 1 0.08744000 0.48051200 0.25000000 1 O O10 1 0.58744000 0.01948800 0.75000000 1 O O11 1 0.91256000 0.51948800 0.75000000 1 O O12 1 0.79616900 0.79324900 0.04565300 1 O O13 1 0.70383100 0.29324900 0.45434700 1 O O14 1 0.20383100 0.20675100 0.54565300 1 O O15 1 0.29616900 0.70675100 0.95434700 1 O O16 1 0.20383100 0.20675100 0.95434700 1 O O17 1 0.29616900 0.70675100 0.54565300 1 O O18 1 0.79616900 0.79324900 0.45434700 1 O O19 1 0.70383100 0.29324900 0.04565300 1 " 16060,mp-16060,False,0.0,-1.4057313652777774,2000,"# generated using pymatgen data_AgAuF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87928079 _cell_length_b 6.87928079 _cell_length_c 6.87928079 _cell_angle_alpha 129.42873611 _cell_angle_beta 129.42873611 _cell_angle_gamma 74.32169049 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgAuF4 _chemical_formula_sum 'Ag2 Au2 F8' _cell_volume 189.33842644 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.25000000 0.25000000 0.00000000 1 Ag Ag1 1 0.75000000 0.75000000 0.00000000 1 Au Au2 1 0.50000000 0.00000000 0.50000000 1 Au Au3 1 0.00000000 0.50000000 0.50000000 1 F F4 1 0.20238100 0.70238100 0.16010000 1 F F5 1 0.45772000 0.95772000 0.16010000 1 F F6 1 0.79761900 0.29761900 0.83990000 1 F F7 1 0.29761900 0.45772000 0.50000000 1 F F8 1 0.54228000 0.04228000 0.83990000 1 F F9 1 0.04228000 0.20238100 0.50000000 1 F F10 1 0.70238100 0.54228000 0.50000000 1 F F11 1 0.95772000 0.79761900 0.50000000 1 " 16057,mp-16057,False,0.005444516359648155,-2.530019172105263,2000,"# generated using pymatgen data_Er2Cu(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99252500 _cell_length_b 7.23443335 _cell_length_c 7.95850692 _cell_angle_alpha 113.55573319 _cell_angle_beta 87.00150722 _cell_angle_gamma 103.08917091 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Cu(GeO3)4 _chemical_formula_sum 'Er2 Cu1 Ge4 O12' _cell_volume 256.41285476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.95439400 0.76970900 0.54893700 1 Er Er1 1 0.04560600 0.23029100 0.45106300 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 0.46038300 0.83329500 0.22623800 1 Ge Ge4 1 0.53961700 0.16670500 0.77376200 1 Ge Ge5 1 0.41731800 0.61656900 0.79457700 1 Ge Ge6 1 0.58268200 0.38343100 0.20542300 1 O O7 1 0.22381500 0.93337900 0.38993600 1 O O8 1 0.77618500 0.06662100 0.61006400 1 O O9 1 0.20501800 0.57465200 0.60941000 1 O O10 1 0.79498200 0.42534800 0.39059000 1 O O11 1 0.58614500 0.65873700 0.29532300 1 O O12 1 0.41385500 0.34126300 0.70467700 1 O O13 1 0.26831800 0.68846100 0.01226500 1 O O14 1 0.25725400 0.22323900 0.19528300 1 O O15 1 0.74274600 0.77676100 0.80471700 1 O O16 1 0.24770600 0.99061600 0.79564200 1 O O17 1 0.75229400 0.00938400 0.20435800 1 O O18 1 0.73168200 0.31153900 0.98773500 1 " 1200471,mp-1200471,False,0.0,-2.321362876239943,2000,"# generated using pymatgen data_CsV3B2P4(H4O11)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.54751473 _cell_length_b 10.54751473 _cell_length_c 5.13093772 _cell_angle_alpha 80.72800578 _cell_angle_beta 80.72800578 _cell_angle_gamma 125.37907931 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsV3B2P4(H4O11)2 _chemical_formula_sum 'Cs1 V3 B2 P4 H8 O22' _cell_volume 435.76831082 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.50000000 1 V V1 1 0.00000000 0.50000000 0.50000000 1 V V2 1 0.50000000 0.00000000 0.50000000 1 V V3 1 0.50000000 0.50000000 0.00000000 1 B B4 1 0.83426600 0.16573400 0.00000000 1 B B5 1 0.16573400 0.83426600 0.00000000 1 P P6 1 0.14527000 0.42463800 0.97796500 1 P P7 1 0.42463800 0.14527000 0.97796500 1 P P8 1 0.85473000 0.57536200 0.02203500 1 P P9 1 0.57536200 0.85473000 0.02203500 1 H H10 1 0.72307800 0.21982200 0.75806800 1 H H11 1 0.21982200 0.72307800 0.75806800 1 H H12 1 0.27692200 0.78017800 0.24193200 1 H H13 1 0.78017800 0.27692200 0.24193200 1 H H14 1 0.31555500 0.39754900 0.53215800 1 H H15 1 0.39754900 0.31555500 0.53215800 1 H H16 1 0.68444500 0.60245100 0.46784200 1 H H17 1 0.60245100 0.68444500 0.46784200 1 O O18 1 0.83805100 0.26197600 0.74935000 1 O O19 1 0.26197600 0.83805100 0.74935000 1 O O20 1 0.16194900 0.73802400 0.25065000 1 O O21 1 0.73802400 0.16194900 0.25065000 1 O O22 1 0.00552700 0.24145400 0.99364200 1 O O23 1 0.24145400 0.00552700 0.99364200 1 O O24 1 0.99447300 0.75854600 0.00635800 1 O O25 1 0.75854600 0.99447300 0.00635800 1 O O26 1 0.87795500 0.55691300 0.73129100 1 O O27 1 0.55691300 0.87795500 0.73129100 1 O O28 1 0.12204500 0.44308700 0.26870900 1 O O29 1 0.44308700 0.12204500 0.26870900 1 O O30 1 0.14043800 0.54104000 0.76270900 1 O O31 1 0.54104000 0.14043800 0.76270900 1 O O32 1 0.85956200 0.45896000 0.23729100 1 O O33 1 0.45896000 0.85956200 0.23729100 1 O O34 1 0.30852700 0.45369100 0.87475200 1 O O35 1 0.45369100 0.30852700 0.87475200 1 O O36 1 0.69147300 0.54630900 0.12524800 1 O O37 1 0.54630900 0.69147300 0.12524800 1 O O38 1 0.34639900 0.34639900 0.41823000 1 O O39 1 0.65360100 0.65360100 0.58177000 1 " 16056,mp-16056,False,0.005343280570174969,-2.5264164515789473,2000,"# generated using pymatgen data_Ho2Cu(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99271300 _cell_length_b 7.25955080 _cell_length_c 7.98450525 _cell_angle_alpha 113.60353486 _cell_angle_beta 86.94265442 _cell_angle_gamma 103.14578267 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Cu(GeO3)4 _chemical_formula_sum 'Ho2 Cu1 Ge4 O12' _cell_volume 258.00544329 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.95419300 0.76961300 0.54882100 1 Ho Ho1 1 0.04580700 0.23038700 0.45117900 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 0.46034500 0.83243400 0.22549500 1 Ge Ge4 1 0.53965500 0.16756600 0.77450500 1 Ge Ge5 1 0.41770200 0.61635100 0.79538900 1 Ge Ge6 1 0.58229800 0.38364900 0.20461100 1 O O7 1 0.22484700 0.93331700 0.38918200 1 O O8 1 0.77515300 0.06668300 0.61081800 1 O O9 1 0.20572000 0.57518600 0.61083400 1 O O10 1 0.79428000 0.42481400 0.38916600 1 O O11 1 0.58444700 0.65798100 0.29458800 1 O O12 1 0.41555300 0.34201900 0.70541200 1 O O13 1 0.26804200 0.68773800 0.01226600 1 O O14 1 0.25718200 0.22327200 0.19428700 1 O O15 1 0.74281800 0.77672800 0.80571300 1 O O16 1 0.24768700 0.99194100 0.79626800 1 O O17 1 0.75231300 0.00805900 0.20373200 1 O O18 1 0.73195800 0.31226200 0.98773400 1 " 1191925,mp-1191925,False,0.24330354321428516,-1.9334862925998895,2000,"# generated using pymatgen data_Li2MnV4O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58892300 _cell_length_b 8.01448036 _cell_length_c 9.95559121 _cell_angle_alpha 104.89957474 _cell_angle_beta 100.38412700 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MnV4O14 _chemical_formula_sum 'Li2 Mn1 V4 O14' _cell_volume 271.87217045 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.24332000 0.29828000 0.48663900 1 Li Li1 1 0.75668000 0.70172000 0.51336100 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.09899300 0.43132100 0.19798700 1 V V4 1 0.90100700 0.56867900 0.80201300 1 V V5 1 0.58802900 0.73793100 0.17605700 1 V V6 1 0.41197100 0.26206900 0.82394300 1 O O7 1 0.18678700 0.48999600 0.37357400 1 O O8 1 0.81321300 0.51000400 0.62642600 1 O O9 1 0.57484400 0.47191300 0.14968700 1 O O10 1 0.42515600 0.52808700 0.85031300 1 O O11 1 0.06660700 0.66143400 0.13321300 1 O O12 1 0.93339300 0.33856600 0.86678700 1 O O13 1 0.07550400 0.21006200 0.15100900 1 O O14 1 0.92449600 0.78993800 0.84899100 1 O O15 1 0.54541900 0.90546400 0.09083700 1 O O16 1 0.45458100 0.09453600 0.90916300 1 O O17 1 0.67374400 0.82050000 0.34748700 1 O O18 1 0.32625600 0.17950000 0.65251300 1 O O19 1 0.28997500 0.79501300 0.57994900 1 O O20 1 0.71002500 0.20498700 0.42005100 1 " 1205327,mp-1205327,False,0.0024008950000009577,-2.3129925433333325,2000,"# generated using pymatgen data_Sr2NiTeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61202686 _cell_length_b 5.68674214 _cell_length_c 5.68674214 _cell_angle_alpha 91.44215982 _cell_angle_beta 60.42424080 _cell_angle_gamma 60.42424080 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NiTeO6 _chemical_formula_sum 'Sr2 Ni1 Te1 O6' _cell_volume 128.31484465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.25004300 0.74995700 1 Sr Sr1 1 0.50000000 0.74995700 0.25004300 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 Te Te3 1 0.00000000 0.50000000 0.50000000 1 O O4 1 0.00000000 0.25972000 0.74028000 1 O O5 1 0.00000000 0.74028000 0.25972000 1 O O6 1 0.48296800 0.21282000 0.21282000 1 O O7 1 0.51703200 0.78718000 0.78718000 1 O O8 1 0.09122500 0.69564800 0.69564800 1 O O9 1 0.90877500 0.30435200 0.30435200 1 " 19430,mp-19430,False,0.004864386749999561,-2.5023088062500007,2000,"# generated using pymatgen data_Li3Fe2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.03607471 _cell_length_b 9.03607471 _cell_length_c 9.03607440 _cell_angle_alpha 55.56637603 _cell_angle_beta 55.56637603 _cell_angle_gamma 55.56637655 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Fe2(PO4)3 _chemical_formula_sum 'Li6 Fe4 P6 O24' _cell_volume 468.01505344 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.07580100 0.33426400 0.73664200 1 Li Li1 1 0.33426400 0.73664200 0.07580100 1 Li Li2 1 0.73664200 0.07580100 0.33426400 1 Li Li3 1 0.92419900 0.66573600 0.26335800 1 Li Li4 1 0.66573600 0.26335800 0.92419900 1 Li Li5 1 0.26335800 0.92419900 0.66573600 1 Fe Fe6 1 0.14658600 0.14658600 0.14658600 1 Fe Fe7 1 0.85341400 0.85341400 0.85341400 1 Fe Fe8 1 0.65162700 0.65162700 0.65162700 1 Fe Fe9 1 0.34837300 0.34837300 0.34837300 1 P P10 1 0.95747000 0.25177000 0.53962200 1 P P11 1 0.25177000 0.53962200 0.95747000 1 P P12 1 0.53962200 0.95747000 0.25177000 1 P P13 1 0.04253000 0.74823000 0.46037800 1 P P14 1 0.74823000 0.46037800 0.04253000 1 P P15 1 0.46037800 0.04253000 0.74823000 1 O O16 1 0.99158800 0.20262500 0.38491100 1 O O17 1 0.20262500 0.38491100 0.99158800 1 O O18 1 0.38491100 0.99158800 0.20262500 1 O O19 1 0.00841200 0.79737500 0.61508900 1 O O20 1 0.79737500 0.61508900 0.00841200 1 O O21 1 0.61508900 0.00841200 0.79737500 1 O O22 1 0.84505300 0.79034900 0.46337200 1 O O23 1 0.79034900 0.46337200 0.84505300 1 O O24 1 0.46337200 0.84505300 0.79034900 1 O O25 1 0.15494700 0.20965100 0.53662800 1 O O26 1 0.20965100 0.53662800 0.15494700 1 O O27 1 0.53662800 0.15494700 0.20965100 1 O O28 1 0.83247400 0.46817500 0.50753700 1 O O29 1 0.46817500 0.50753700 0.83247400 1 O O30 1 0.50753700 0.83247400 0.46817500 1 O O31 1 0.16752600 0.53182500 0.49246300 1 O O32 1 0.53182500 0.49246300 0.16752600 1 O O33 1 0.49246300 0.16752600 0.53182500 1 O O34 1 0.13702400 0.87503200 0.25448500 1 O O35 1 0.87503200 0.25448500 0.13702400 1 O O36 1 0.25448500 0.13702400 0.87503200 1 O O37 1 0.86297600 0.12496800 0.74551500 1 O O38 1 0.12496800 0.74551500 0.86297600 1 O O39 1 0.74551500 0.86297600 0.12496800 1 " 19975,mp-19975,False,0.058649303482144255,-3.0666620397619044,2000,"# generated using pymatgen data_Sr2PrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73472000 _cell_length_b 6.28152600 _cell_length_c 10.38793700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2PrO4 _chemical_formula_sum 'Sr4 Pr2 O8' _cell_volume 243.69830929 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.06397600 0.32295800 1 Sr Sr1 1 0.50000000 0.93602400 0.67704200 1 Sr Sr2 1 0.50000000 0.43602400 0.82295800 1 Sr Sr3 1 0.50000000 0.56397600 0.17704200 1 Pr Pr4 1 0.00000000 0.00000000 0.00000000 1 Pr Pr5 1 0.00000000 0.50000000 0.50000000 1 O O6 1 0.00000000 0.15215800 0.79423200 1 O O7 1 0.00000000 0.84784200 0.20576800 1 O O8 1 0.00000000 0.65215800 0.70576800 1 O O9 1 0.00000000 0.34784200 0.29423200 1 O O10 1 0.50000000 0.26347900 0.54391600 1 O O11 1 0.50000000 0.73652100 0.45608400 1 O O12 1 0.50000000 0.23652100 0.04391600 1 O O13 1 0.50000000 0.76347900 0.95608400 1 " 19965,mp-19965,False,0.03563526837500497,-3.2109287286,2000,"# generated using pymatgen data_K4BaU3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71794565 _cell_length_b 7.71794565 _cell_length_c 7.71794565 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4BaU3O12 _chemical_formula_sum 'K4 Ba1 U3 O12' _cell_volume 353.90219597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 K K1 1 0.00000000 0.50000000 0.00000000 1 K K2 1 0.50000000 0.00000000 0.00000000 1 K K3 1 0.00000000 0.00000000 0.50000000 1 Ba Ba4 1 0.00000000 0.00000000 0.00000000 1 U U5 1 0.50000000 0.50000000 0.00000000 1 U U6 1 0.00000000 0.50000000 0.50000000 1 U U7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.25000000 0.50000000 0.75000000 1 O O9 1 0.25000000 0.75000000 0.50000000 1 O O10 1 0.75000000 0.25000000 0.50000000 1 O O11 1 0.50000000 0.25000000 0.75000000 1 O O12 1 0.50000000 0.75000000 0.25000000 1 O O13 1 0.75000000 0.50000000 0.25000000 1 O O14 1 0.71601400 0.00000000 0.71601400 1 O O15 1 0.71601400 0.71601400 0.00000000 1 O O16 1 0.28398600 0.00000000 0.28398600 1 O O17 1 0.00000000 0.28398600 0.28398600 1 O O18 1 0.00000000 0.71601400 0.71601400 1 O O19 1 0.28398600 0.28398600 0.00000000 1 " 1191759,mp-1191759,False,0.23417638323863876,-0.8032859852272726,2000,"# generated using pymatgen data_ScBr3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46256327 _cell_length_b 8.37102500 _cell_length_c 7.63109724 _cell_angle_alpha 90.00000000 _cell_angle_beta 81.04078313 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScBr3O7 _chemical_formula_sum 'Sc2 Br6 O14' _cell_volume 344.69174475 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.25000000 0.15444900 0.75000000 1 Sc Sc1 1 0.75000000 0.84555100 0.25000000 1 Br Br2 1 0.71619100 0.24651700 0.48821300 1 Br Br3 1 0.28380900 0.75348300 0.51178700 1 Br Br4 1 0.78380900 0.24651700 0.01178700 1 Br Br5 1 0.21619100 0.75348300 0.98821300 1 Br Br6 1 0.75000000 0.74229400 0.75000000 1 Br Br7 1 0.25000000 0.25770600 0.25000000 1 O O8 1 0.06466000 0.23861500 0.51226200 1 O O9 1 0.93534000 0.76138500 0.48773800 1 O O10 1 0.43534000 0.23861500 0.98773800 1 O O11 1 0.56466000 0.76138500 0.01226200 1 O O12 1 0.25000000 0.91986800 0.75000000 1 O O13 1 0.75000000 0.08013200 0.25000000 1 O O14 1 0.62785400 0.07951500 0.60448000 1 O O15 1 0.37214600 0.92048500 0.39552000 1 O O16 1 0.87214600 0.07951500 0.89552000 1 O O17 1 0.12785400 0.92048500 0.10448000 1 O O18 1 0.51107200 0.36208800 0.62789400 1 O O19 1 0.48892800 0.63791200 0.37210600 1 O O20 1 0.98892800 0.36208800 0.87210600 1 O O21 1 0.01107200 0.63791200 0.12789400 1 " 10382,mp-10382,False,0.0,-1.244297984386904,2000,"# generated using pymatgen data_KEuPSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00099400 _cell_length_b 6.95595900 _cell_length_c 9.25682285 _cell_angle_alpha 72.97056178 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEuPSe4 _chemical_formula_sum 'K2 Eu2 P2 Se8' _cell_volume 431.02921202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.75376700 0.93749700 1 K K1 1 0.75000000 0.24623300 0.06250300 1 Eu Eu2 1 0.25000000 0.73228600 0.45094800 1 Eu Eu3 1 0.75000000 0.26771400 0.54905200 1 P P4 1 0.25000000 0.29470100 0.31253600 1 P P5 1 0.75000000 0.70529900 0.68746400 1 Se Se6 1 0.25000000 0.09654000 0.16267800 1 Se Se7 1 0.75000000 0.87997400 0.44335600 1 Se Se8 1 0.99717200 0.50105800 0.26937900 1 Se Se9 1 0.49717200 0.49894200 0.73062100 1 Se Se10 1 0.00282800 0.49894200 0.73062100 1 Se Se11 1 0.50282800 0.50105800 0.26937900 1 Se Se12 1 0.25000000 0.12002600 0.55664400 1 Se Se13 1 0.75000000 0.90346000 0.83732200 1 " 10383,mp-10383,False,0.0,-1.4454034799999995,2000,"# generated using pymatgen data_LaTeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20633700 _cell_length_b 7.89170100 _cell_length_c 10.42277000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTeAs _chemical_formula_sum 'La4 Te4 As4' _cell_volume 345.98545431 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.22357400 0.65569100 1 La La1 1 0.75000000 0.77642600 0.34430900 1 La La2 1 0.25000000 0.72357400 0.84430900 1 La La3 1 0.75000000 0.27642600 0.15569100 1 Te Te4 1 0.25000000 0.59372000 0.15074100 1 Te Te5 1 0.75000000 0.90628000 0.65074100 1 Te Te6 1 0.25000000 0.09372000 0.34925900 1 Te Te7 1 0.75000000 0.40628000 0.84925900 1 As As8 1 0.75000000 0.90987800 0.03867600 1 As As9 1 0.25000000 0.59012200 0.53867600 1 As As10 1 0.75000000 0.40987800 0.46132400 1 As As11 1 0.25000000 0.09012200 0.96132400 1 " 10386,mp-10386,False,0.0016370801249996347,-1.8297312059062498,2000,"# generated using pymatgen data_Sm3CrSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01683600 _cell_length_b 14.18595000 _cell_length_c 16.92531400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3CrSe6 _chemical_formula_sum 'Sm12 Cr4 Se24' _cell_volume 964.44898407 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.74006400 0.59493000 1 Sm Sm1 1 0.50000000 0.25993600 0.40507000 1 Sm Sm2 1 0.00000000 0.24006400 0.90507000 1 Sm Sm3 1 0.00000000 0.75993600 0.09493000 1 Sm Sm4 1 0.50000000 0.94635800 0.77859200 1 Sm Sm5 1 0.50000000 0.05364200 0.22140800 1 Sm Sm6 1 0.00000000 0.44635800 0.72140800 1 Sm Sm7 1 0.00000000 0.55364200 0.27859200 1 Sm Sm8 1 0.50000000 0.17885900 0.64848900 1 Sm Sm9 1 0.50000000 0.82114100 0.35151100 1 Sm Sm10 1 0.00000000 0.67885900 0.85151100 1 Sm Sm11 1 0.00000000 0.32114100 0.14848900 1 Cr Cr12 1 0.50000000 0.50000000 0.50000000 1 Cr Cr13 1 0.00000000 0.00000000 0.00000000 1 Cr Cr14 1 0.50000000 0.50000000 0.00000000 1 Cr Cr15 1 0.00000000 0.00000000 0.50000000 1 Se Se16 1 0.50000000 0.97593800 0.59644700 1 Se Se17 1 0.50000000 0.02406200 0.40355300 1 Se Se18 1 0.00000000 0.47593800 0.90355300 1 Se Se19 1 0.00000000 0.52406200 0.09644700 1 Se Se20 1 0.50000000 0.07833100 0.92438500 1 Se Se21 1 0.50000000 0.92166900 0.07561500 1 Se Se22 1 0.00000000 0.57833100 0.57561500 1 Se Se23 1 0.00000000 0.42166900 0.42438500 1 Se Se24 1 0.00000000 0.10126800 0.75629500 1 Se Se25 1 0.00000000 0.89873200 0.24370500 1 Se Se26 1 0.50000000 0.60126800 0.74370500 1 Se Se27 1 0.50000000 0.39873200 0.25629500 1 Se Se28 1 0.00000000 0.12247100 0.10586300 1 Se Se29 1 0.00000000 0.87752900 0.89413700 1 Se Se30 1 0.50000000 0.62247100 0.39413700 1 Se Se31 1 0.50000000 0.37752900 0.60586300 1 Se Se32 1 0.00000000 0.19087600 0.29037700 1 Se Se33 1 0.00000000 0.80912400 0.70962300 1 Se Se34 1 0.50000000 0.69087600 0.20962300 1 Se Se35 1 0.50000000 0.30912400 0.79037700 1 Se Se36 1 0.00000000 0.17858200 0.52021100 1 Se Se37 1 0.00000000 0.82141800 0.47978900 1 Se Se38 1 0.50000000 0.67858200 0.97978900 1 Se Se39 1 0.50000000 0.32141800 0.02021100 1 " 10388,mp-10388,False,0.011928872959401815,-0.7442757102564096,2000,"# generated using pymatgen data_Nb5(PPd)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61527235 _cell_length_b 7.61527235 _cell_length_c 7.61527235 _cell_angle_alpha 93.28350677 _cell_angle_beta 93.28350677 _cell_angle_gamma 152.30654485 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5(PPd)4 _chemical_formula_sum 'Nb5 P4 Pd4' _cell_volume 199.27799857 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.68735200 0.62266600 0.31001800 1 Nb Nb1 1 0.31264800 0.37733400 0.68998200 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.62266600 0.31264800 0.93531400 1 Nb Nb4 1 0.37733400 0.68735200 0.06468600 1 P P5 1 0.75700000 0.05909400 0.81609400 1 P P6 1 0.24300000 0.94090600 0.18390600 1 P P7 1 0.94090600 0.75700000 0.69790500 1 P P8 1 0.05909400 0.24300000 0.30209500 1 Pd Pd9 1 0.88434400 0.40442900 0.28877300 1 Pd Pd10 1 0.59557100 0.88434400 0.47991400 1 Pd Pd11 1 0.11565600 0.59557100 0.71122700 1 Pd Pd12 1 0.40442900 0.11565600 0.52008600 1 " 10390,mp-10390,False,0.008550294285713633,-3.3270216671428585,2000,"# generated using pymatgen data_Ta2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92842192 _cell_length_b 6.92842192 _cell_length_c 5.59861841 _cell_angle_alpha 77.70871702 _cell_angle_beta 77.70871702 _cell_angle_gamma 41.68230117 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2O5 _chemical_formula_sum 'Ta4 O10' _cell_volume 174.02080403 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.38735900 0.89468100 0.23077700 1 Ta Ta1 1 0.10531900 0.61264100 0.26922300 1 Ta Ta2 1 0.61264100 0.10531900 0.76922300 1 Ta Ta3 1 0.89468100 0.38735900 0.73077700 1 O O4 1 0.72679500 0.86377200 0.12756700 1 O O5 1 0.13622800 0.27320500 0.37243300 1 O O6 1 0.27320500 0.13622800 0.87243300 1 O O7 1 0.86377200 0.72679500 0.62756700 1 O O8 1 0.89122800 0.10877200 0.75000000 1 O O9 1 0.10877200 0.89122800 0.25000000 1 O O10 1 0.33789300 0.43846800 0.98332000 1 O O11 1 0.56153200 0.66210700 0.51668000 1 O O12 1 0.66210700 0.56153200 0.01668000 1 O O13 1 0.43846800 0.33789300 0.48332000 1 " 10394,mp-10394,False,0.06450866249999532,-0.08753606666666632,2000,"# generated using pymatgen data_CrCoGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10051151 _cell_length_b 4.10051151 _cell_length_c 5.10417800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999217 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrCoGe _chemical_formula_sum 'Cr2 Co2 Ge2' _cell_volume 74.32459456 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.00000000 0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Co Co2 1 0.33333300 0.66666700 0.25000000 1 Co Co3 1 0.66666700 0.33333300 0.75000000 1 Ge Ge4 1 0.66666700 0.33333300 0.25000000 1 Ge Ge5 1 0.33333300 0.66666700 0.75000000 1 " 5251,mp-5251,False,0.0,-1.010821020277778,2000,"# generated using pymatgen data_Ca4CN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57455600 _cell_length_b 11.46255400 _cell_length_c 14.05060800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4CN4 _chemical_formula_sum 'Ca16 C4 N16' _cell_volume 575.70316544 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.63850100 0.26131200 1 Ca Ca1 1 0.75000000 0.36149900 0.73868800 1 Ca Ca2 1 0.25000000 0.13850100 0.23868800 1 Ca Ca3 1 0.75000000 0.86149900 0.76131200 1 Ca Ca4 1 0.25000000 0.87578700 0.38271500 1 Ca Ca5 1 0.75000000 0.12421300 0.61728500 1 Ca Ca6 1 0.25000000 0.37578700 0.11728500 1 Ca Ca7 1 0.75000000 0.62421300 0.88271500 1 Ca Ca8 1 0.25000000 0.37995900 0.54044800 1 Ca Ca9 1 0.75000000 0.62004100 0.45955200 1 Ca Ca10 1 0.25000000 0.87995900 0.95955200 1 Ca Ca11 1 0.75000000 0.12004100 0.04044800 1 Ca Ca12 1 0.25000000 0.61569200 0.67002500 1 Ca Ca13 1 0.75000000 0.38430800 0.32997500 1 Ca Ca14 1 0.25000000 0.11569200 0.82997500 1 Ca Ca15 1 0.75000000 0.88430800 0.17002500 1 C C16 1 0.25000000 0.86118900 0.58620800 1 C C17 1 0.75000000 0.13881100 0.41379200 1 C C18 1 0.25000000 0.36118900 0.91379200 1 C C19 1 0.75000000 0.63881100 0.08620800 1 N N20 1 0.25000000 0.95416600 0.63201500 1 N N21 1 0.75000000 0.04583400 0.36798500 1 N N22 1 0.25000000 0.45416600 0.86798500 1 N N23 1 0.75000000 0.54583400 0.13201500 1 N N24 1 0.25000000 0.76876000 0.53996900 1 N N25 1 0.75000000 0.23124000 0.46003100 1 N N26 1 0.25000000 0.26876000 0.96003100 1 N N27 1 0.75000000 0.73124000 0.03996900 1 N N28 1 0.25000000 0.49915100 0.38409500 1 N N29 1 0.75000000 0.50084900 0.61590500 1 N N30 1 0.25000000 0.99915100 0.11590500 1 N N31 1 0.75000000 0.00084900 0.88409500 1 N N32 1 0.75000000 0.26606600 0.18586700 1 N N33 1 0.25000000 0.73393400 0.81413300 1 N N34 1 0.75000000 0.76606600 0.31413300 1 N N35 1 0.25000000 0.23393400 0.68586700 1 " 16102,mp-16102,False,0.018452858541668782,-1.9824038349999995,2000,"# generated using pymatgen data_ZnAg2P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90356400 _cell_length_b 7.90356400 _cell_length_c 10.61219300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAg2P2O7 _chemical_formula_sum 'Zn4 Ag8 P8 O28' _cell_volume 662.90468525 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.50000000 0.75000000 1 Zn Zn1 1 0.50000000 0.00000000 0.25000000 1 Zn Zn2 1 0.00000000 0.50000000 0.25000000 1 Zn Zn3 1 0.50000000 0.00000000 0.75000000 1 Ag Ag4 1 0.63949300 0.63949300 0.00000000 1 Ag Ag5 1 0.86050700 0.13949300 0.50000000 1 Ag Ag6 1 0.13949300 0.86050700 0.50000000 1 Ag Ag7 1 0.36050700 0.36050700 0.00000000 1 Ag Ag8 1 0.29918500 0.29918500 0.50000000 1 Ag Ag9 1 0.79918500 0.20081500 0.00000000 1 Ag Ag10 1 0.70081500 0.70081500 0.50000000 1 Ag Ag11 1 0.20081500 0.79918500 0.00000000 1 P P12 1 0.86277800 0.86277800 0.78864900 1 P P13 1 0.13722200 0.13722200 0.78864900 1 P P14 1 0.86277800 0.86277800 0.21135100 1 P P15 1 0.36277800 0.63722200 0.28864900 1 P P16 1 0.63722200 0.36277800 0.28864900 1 P P17 1 0.63722200 0.36277800 0.71135100 1 P P18 1 0.36277800 0.63722200 0.71135100 1 P P19 1 0.13722200 0.13722200 0.21135100 1 O O20 1 0.30498600 0.07983200 0.15022800 1 O O21 1 0.69501300 0.92016800 0.15022800 1 O O22 1 0.07983200 0.30498600 0.84977200 1 O O23 1 0.57983200 0.19501400 0.65022800 1 O O24 1 0.42016800 0.80498700 0.65022800 1 O O25 1 0.19501400 0.57983200 0.34977200 1 O O26 1 0.80498700 0.42016800 0.34977200 1 O O27 1 0.92016800 0.69501300 0.84977200 1 O O28 1 0.69501300 0.92016800 0.84977200 1 O O29 1 0.30498600 0.07983200 0.84977200 1 O O30 1 0.92016800 0.69501300 0.15022800 1 O O31 1 0.42016800 0.80498700 0.34977200 1 O O32 1 0.57983200 0.19501400 0.34977200 1 O O33 1 0.80498700 0.42016800 0.65022800 1 O O34 1 0.19501400 0.57983200 0.65022800 1 O O35 1 0.07983200 0.30498600 0.15022800 1 O O36 1 0.86537700 0.86537700 0.64525400 1 O O37 1 0.13462300 0.13462300 0.64525400 1 O O38 1 0.86537700 0.86537700 0.35474600 1 O O39 1 0.36537700 0.63462300 0.14525400 1 O O40 1 0.00000000 0.00000000 0.15729700 1 O O41 1 0.50000000 0.50000000 0.65729700 1 O O42 1 0.50000000 0.50000000 0.34270300 1 O O43 1 0.00000000 0.00000000 0.84270300 1 O O44 1 0.13462300 0.13462300 0.35474600 1 O O45 1 0.36537700 0.63462300 0.85474600 1 O O46 1 0.63462300 0.36537700 0.85474600 1 O O47 1 0.63462300 0.36537700 0.14525400 1 " 16115,mp-16115,False,0.06253474714288476,-2.8784802700000003,2000,"# generated using pymatgen data_Pr2CuO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99267570 _cell_length_b 6.99267570 _cell_length_c 5.58346500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.62946955 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2CuO4 _chemical_formula_sum 'Pr4 Cu2 O8' _cell_volume 190.92002009 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.63867000 0.36133000 0.98339600 1 Pr Pr1 1 0.36133000 0.63867000 0.01660400 1 Pr Pr2 1 0.86133000 0.13867000 0.48339600 1 Pr Pr3 1 0.13867000 0.86133000 0.51660400 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 Cu Cu5 1 0.50000000 0.50000000 0.50000000 1 O O6 1 0.81403500 0.18596500 0.06853200 1 O O7 1 0.18596500 0.81403500 0.93146800 1 O O8 1 0.68596500 0.31403500 0.56853200 1 O O9 1 0.31403500 0.68596500 0.43146800 1 O O10 1 0.23489200 0.26510800 0.75000000 1 O O11 1 0.26510800 0.23489200 0.25000000 1 O O12 1 0.73489200 0.76510800 0.75000000 1 O O13 1 0.76510800 0.73489200 0.25000000 1 " 16116,mp-16116,False,0.0,-1.7374980571093745,2000,"# generated using pymatgen data_RbSm2CuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57440201 _cell_length_b 7.57440201 _cell_length_c 14.60538900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.76005992 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSm2CuSe4 _chemical_formula_sum 'Rb2 Sm4 Cu2 Se8' _cell_volume 447.00933149 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.89095900 0.10904100 0.75000000 1 Rb Rb1 1 0.10904100 0.89095900 0.25000000 1 Sm Sm2 1 0.36558000 0.63442000 0.06320900 1 Sm Sm3 1 0.63442000 0.36558000 0.93679100 1 Sm Sm4 1 0.36558000 0.63442000 0.43679100 1 Sm Sm5 1 0.63442000 0.36558000 0.56320900 1 Cu Cu6 1 0.16220900 0.83779100 0.75000000 1 Cu Cu7 1 0.83779100 0.16220900 0.25000000 1 Se Se8 1 0.42938500 0.57061500 0.25000000 1 Se Se9 1 0.57061500 0.42938500 0.75000000 1 Se Se10 1 0.73771900 0.26228100 0.11196600 1 Se Se11 1 0.26228100 0.73771900 0.88803400 1 Se Se12 1 0.00000000 0.00000000 0.50000000 1 Se Se13 1 0.00000000 0.00000000 0.00000000 1 Se Se14 1 0.73771900 0.26228100 0.38803400 1 Se Se15 1 0.26228100 0.73771900 0.61196600 1 " 4041,mp-4041,False,0.0,-0.43224406400000037,2000,"# generated using pymatgen data_Yb(AlGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18607810 _cell_length_b 4.18607810 _cell_length_c 7.07103200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000150 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb(AlGe)2 _chemical_formula_sum 'Yb1 Al2 Ge2' _cell_volume 107.30700663 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.37032900 1 Al Al2 1 0.33333300 0.66666700 0.62967100 1 Ge Ge3 1 0.66666700 0.33333300 0.74602700 1 Ge Ge4 1 0.33333300 0.66666700 0.25397300 1 " 5537,mp-5537,False,0.05949384967308102,-2.182268031583334,2000,"# generated using pymatgen data_NbAgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67056400 _cell_length_b 5.74775100 _cell_length_c 15.76260200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAgO3 _chemical_formula_sum 'Nb8 Ag8 O24' _cell_volume 513.75032781 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.24240600 0.21453200 0.12499300 1 Nb Nb1 1 0.24240600 0.28546800 0.87500700 1 Nb Nb2 1 0.75759400 0.71453200 0.37500700 1 Nb Nb3 1 0.75759400 0.78546800 0.62499300 1 Nb Nb4 1 0.75759400 0.78546800 0.87500700 1 Nb Nb5 1 0.75759400 0.71453200 0.12499300 1 Nb Nb6 1 0.24240600 0.28546800 0.62499300 1 Nb Nb7 1 0.24240600 0.21453200 0.37500700 1 Ag Ag8 1 0.74028600 0.25000000 0.00000000 1 Ag Ag9 1 0.25971400 0.75000000 0.50000000 1 Ag Ag10 1 0.25971400 0.75000000 0.00000000 1 Ag Ag11 1 0.74028600 0.25000000 0.50000000 1 Ag Ag12 1 0.73517900 0.21578300 0.25000000 1 Ag Ag13 1 0.73517900 0.28421700 0.75000000 1 Ag Ag14 1 0.26482100 0.71578300 0.25000000 1 Ag Ag15 1 0.26482100 0.78421700 0.75000000 1 O O16 1 0.80505900 0.72573300 0.75000000 1 O O17 1 0.80505900 0.77426700 0.25000000 1 O O18 1 0.19494100 0.22573300 0.75000000 1 O O19 1 0.19494100 0.27426700 0.25000000 1 O O20 1 0.54641800 0.46249100 0.35969900 1 O O21 1 0.54641800 0.03750900 0.64030100 1 O O22 1 0.45358200 0.96249100 0.14030100 1 O O23 1 0.45358200 0.53750900 0.85969900 1 O O24 1 0.45358200 0.53750900 0.64030100 1 O O25 1 0.45358200 0.96249100 0.35969900 1 O O26 1 0.54641800 0.03750900 0.85969900 1 O O27 1 0.54641800 0.46249100 0.14030100 1 O O28 1 0.95896100 0.04348200 0.39033200 1 O O29 1 0.95896100 0.45651800 0.60966800 1 O O30 1 0.04103900 0.54348200 0.10966800 1 O O31 1 0.04103900 0.95651800 0.89033200 1 O O32 1 0.31123200 0.25000000 0.00000000 1 O O33 1 0.68876800 0.75000000 0.50000000 1 O O34 1 0.68876800 0.75000000 0.00000000 1 O O35 1 0.31123200 0.25000000 0.50000000 1 O O36 1 0.95896100 0.04348200 0.10966800 1 O O37 1 0.95896100 0.45651800 0.89033200 1 O O38 1 0.04103900 0.54348200 0.39033200 1 O O39 1 0.04103900 0.95651800 0.60966800 1 " 16785,mp-16785,False,0.057691523611115514,-2.155366386666666,2000,"# generated using pymatgen data_Pu(TeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.30738300 _cell_length_b 7.03038300 _cell_length_c 8.51691020 _cell_angle_alpha 56.04777131 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu(TeO3)2 _chemical_formula_sum 'Pu4 Te8 O24' _cell_volume 561.61848010 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.40986400 0.26697900 0.49188000 1 Pu Pu1 1 0.90986400 0.73302100 0.00812000 1 Pu Pu2 1 0.59013600 0.73302100 0.50812000 1 Pu Pu3 1 0.09013600 0.26697900 0.99188000 1 Te Te4 1 0.58233600 0.73452600 0.03898400 1 Te Te5 1 0.08233600 0.26547400 0.46101600 1 Te Te6 1 0.41766400 0.26547400 0.96101600 1 Te Te7 1 0.91766400 0.73452600 0.53898400 1 Te Te8 1 0.22441200 0.80924500 0.92876200 1 Te Te9 1 0.72441200 0.19075500 0.57123800 1 Te Te10 1 0.77558800 0.19075500 0.07123800 1 Te Te11 1 0.27558800 0.80924500 0.42876200 1 O O12 1 0.72539800 0.56080300 0.12304700 1 O O13 1 0.22539800 0.43919700 0.37695300 1 O O14 1 0.27460200 0.43919700 0.87695300 1 O O15 1 0.77460200 0.56080300 0.62304700 1 O O16 1 0.59947400 0.86626000 0.18417000 1 O O17 1 0.09947400 0.13374000 0.31583000 1 O O18 1 0.40052600 0.13374000 0.81583000 1 O O19 1 0.90052600 0.86626000 0.68417000 1 O O20 1 0.47967200 0.47413000 0.20391300 1 O O21 1 0.97967200 0.52587000 0.29608700 1 O O22 1 0.52032800 0.52587000 0.79608700 1 O O23 1 0.02032800 0.47413000 0.70391300 1 O O24 1 0.25865100 0.97684400 0.16123800 1 O O25 1 0.75865100 0.02315600 0.33876200 1 O O26 1 0.74134900 0.02315600 0.83876200 1 O O27 1 0.24134900 0.97684400 0.66123800 1 O O28 1 0.40305700 0.99922800 0.41633500 1 O O29 1 0.90305700 0.00077200 0.08366500 1 O O30 1 0.59694300 0.00077200 0.58366500 1 O O31 1 0.09694300 0.99922800 0.91633500 1 O O32 1 0.40496700 0.61035500 0.45927100 1 O O33 1 0.90496700 0.38964500 0.04072900 1 O O34 1 0.59503300 0.38964500 0.54072900 1 O O35 1 0.09503300 0.61035500 0.95927100 1 " 16755,mp-16755,False,0.03027123428571432,-1.4478153032142862,2000,"# generated using pymatgen data_Mg(AlS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.13743136 _cell_length_b 13.13743136 _cell_length_c 13.13743066 _cell_angle_alpha 16.25758385 _cell_angle_beta 16.25758385 _cell_angle_gamma 16.25758465 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(AlS2)2 _chemical_formula_sum 'Mg1 Al2 S4' _cell_volume 154.93360306 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.24199600 0.24199600 0.24199600 1 Al Al2 1 0.75800400 0.75800400 0.75800400 1 S S3 1 0.11622400 0.11622400 0.11622400 1 S S4 1 0.88377600 0.88377600 0.88377600 1 S S5 1 0.29781300 0.29781300 0.29781300 1 S S6 1 0.70218700 0.70218700 0.70218700 1 " 5433,mp-5433,False,0.0,-3.0487611427272725,2000,"# generated using pymatgen data_Pr3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69256812 _cell_length_b 6.69256812 _cell_length_c 7.65552100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.73124710 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3RuO7 _chemical_formula_sum 'Pr6 Ru2 O14' _cell_volume 318.52513591 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.47056400 0.91108300 0.75000000 1 Pr Pr1 1 0.52943600 0.08891700 0.25000000 1 Pr Pr2 1 0.91108300 0.47056400 0.75000000 1 Pr Pr3 1 0.08891700 0.52943600 0.25000000 1 Pr Pr4 1 0.00000000 0.00000000 0.50000000 1 Pr Pr5 1 0.00000000 0.00000000 0.00000000 1 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.58135000 0.58135000 0.75000000 1 O O9 1 0.41865000 0.41865000 0.25000000 1 O O10 1 0.84096700 0.10385400 0.75000000 1 O O11 1 0.15903300 0.89614600 0.25000000 1 O O12 1 0.10385400 0.84096700 0.75000000 1 O O13 1 0.89614600 0.15903300 0.25000000 1 O O14 1 0.44046100 0.19047600 0.96034000 1 O O15 1 0.55953900 0.80952400 0.46034000 1 O O16 1 0.19047600 0.44046100 0.96034000 1 O O17 1 0.80952400 0.55953900 0.46034000 1 O O18 1 0.44046100 0.19047600 0.53966000 1 O O19 1 0.55953900 0.80952400 0.03966000 1 O O20 1 0.80952400 0.55953900 0.03966000 1 O O21 1 0.19047600 0.44046100 0.53966000 1 " 1105616,mp-1105616,False,1.3898707081249997,0.406964802500001,2000,"# generated using pymatgen data_AlC3NCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.97436300 _cell_length_b 6.74871200 _cell_length_c 7.81963833 _cell_angle_alpha 74.56212398 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlC3NCl3 _chemical_formula_sum 'Al2 C6 N2 Cl6' _cell_volume 558.24869229 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.25000000 0.94825100 0.28669800 1 Al Al1 1 0.75000000 0.05174900 0.71330200 1 C C2 1 0.25000000 0.49478700 0.79736900 1 C C3 1 0.75000000 0.50521300 0.20263100 1 C C4 1 0.36752000 0.60959000 0.77612200 1 C C5 1 0.86752000 0.39041000 0.22387800 1 C C6 1 0.63248000 0.39041000 0.22387800 1 C C7 1 0.13248000 0.60959000 0.77612200 1 N N8 1 0.25000000 0.71052100 0.75874500 1 N N9 1 0.75000000 0.28947900 0.24125500 1 Cl Cl10 1 0.25000000 0.23060100 0.34644700 1 Cl Cl11 1 0.75000000 0.76939900 0.65355300 1 Cl Cl12 1 0.41144800 0.80019500 0.25712400 1 Cl Cl13 1 0.91144800 0.19980500 0.74287600 1 Cl Cl14 1 0.58855200 0.19980500 0.74287600 1 Cl Cl15 1 0.08855200 0.80019500 0.25712400 1 " 20108,mp-20108,False,0.005512543333332065,-0.42411131916666694,2000,"# generated using pymatgen data_CaIn4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75471031 _cell_length_b 8.75471031 _cell_length_c 7.64444700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.08098267 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn4Pd _chemical_formula_sum 'Ca2 In8 Pd2' _cell_volume 292.23666440 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.12754200 0.87245800 0.75000000 1 Ca Ca1 1 0.87245800 0.12754200 0.25000000 1 In In2 1 0.31728500 0.68271500 0.95030200 1 In In3 1 0.68271500 0.31728500 0.04969800 1 In In4 1 0.68271500 0.31728500 0.45030200 1 In In5 1 0.31728500 0.68271500 0.54969800 1 In In6 1 0.93424400 0.06575600 0.75000000 1 In In7 1 0.06575600 0.93424400 0.25000000 1 In In8 1 0.50000000 0.50000000 0.00000000 1 In In9 1 0.50000000 0.50000000 0.50000000 1 Pd Pd10 1 0.77253800 0.22746200 0.75000000 1 Pd Pd11 1 0.22746200 0.77253800 0.25000000 1 " 20105,mp-20105,False,0.025235831684027765,-2.0517006486111122,2000,"# generated using pymatgen data_LiIn(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59105570 _cell_length_b 7.59105570 _cell_length_c 5.09344940 _cell_angle_alpha 88.87887352 _cell_angle_beta 88.87887352 _cell_angle_gamma 100.88394450 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn(MoO4)2 _chemical_formula_sum 'Li2 In2 Mo4 O16' _cell_volume 288.08983709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.58459900 0.41540100 0.25000000 1 Li Li1 1 0.41540100 0.58459900 0.75000000 1 In In2 1 0.90819300 0.09180700 0.75000000 1 In In3 1 0.09180700 0.90819300 0.25000000 1 Mo Mo4 1 0.57299800 0.89093600 0.24999400 1 Mo Mo5 1 0.10906400 0.42700200 0.25000600 1 Mo Mo6 1 0.42700200 0.10906400 0.75000600 1 Mo Mo7 1 0.89093600 0.57299800 0.74999400 1 O O8 1 0.43516200 0.31669400 0.59340400 1 O O9 1 0.68330600 0.56483800 0.90659600 1 O O10 1 0.44475100 0.83205100 0.95678200 1 O O11 1 0.16794900 0.55524900 0.54321800 1 O O12 1 0.56483800 0.68330600 0.40659600 1 O O13 1 0.31669400 0.43516200 0.09340400 1 O O14 1 0.94215800 0.81273600 0.61022500 1 O O15 1 0.18726400 0.05784200 0.88977500 1 O O16 1 0.05784200 0.18726400 0.38977500 1 O O17 1 0.81273600 0.94215800 0.11022500 1 O O18 1 0.94775100 0.34749000 0.93223100 1 O O19 1 0.65251000 0.05224900 0.56776900 1 O O20 1 0.05224900 0.65251000 0.06776900 1 O O21 1 0.34749000 0.94775100 0.43223100 1 O O22 1 0.83205100 0.44475100 0.45678200 1 O O23 1 0.55524900 0.16794900 0.04321800 1 " 1095099,mp-1095099,False,0.0,-2.021736711041666,2000,"# generated using pymatgen data_LiPtF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45923725 _cell_length_b 5.45923725 _cell_length_c 5.45923624 _cell_angle_alpha 54.99216121 _cell_angle_beta 54.99216121 _cell_angle_gamma 54.99216181 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiPtF6 _chemical_formula_sum 'Li1 Pt1 F6' _cell_volume 101.64289445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Pt Pt1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.38612500 0.09358200 0.76218800 1 F F3 1 0.76218800 0.38612500 0.09358200 1 F F4 1 0.09358200 0.76218800 0.38612500 1 F F5 1 0.61387500 0.90641800 0.23781200 1 F F6 1 0.23781200 0.61387500 0.90641800 1 F F7 1 0.90641800 0.23781200 0.61387500 1 " 1192230,mp-1192230,False,0.004317997121216166,-2.5285508391954026,2000,"# generated using pymatgen data_NaMnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65435399 _cell_length_b 6.78382778 _cell_length_c 6.41816981 _cell_angle_alpha 97.61589546 _cell_angle_beta 113.70301501 _cell_angle_gamma 87.70483142 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMnP2O7 _chemical_formula_sum 'Na2 Mn2 P4 O14' _cell_volume 262.91975611 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.17895800 0.86364000 0.71814000 1 Na Na1 1 0.82104200 0.13636000 0.28186000 1 Mn Mn2 1 0.21853400 0.34728300 0.09836500 1 Mn Mn3 1 0.78146600 0.65271700 0.90163500 1 P P4 1 0.23623700 0.87125100 0.21867900 1 P P5 1 0.76376300 0.12874900 0.78132100 1 P P6 1 0.34963200 0.37999000 0.64951600 1 P P7 1 0.65036800 0.62001000 0.35048400 1 O O8 1 0.47003400 0.58400600 0.75288200 1 O O9 1 0.52996600 0.41599400 0.24711800 1 O O10 1 0.23441500 0.31801400 0.79371500 1 O O11 1 0.76558500 0.68198600 0.20628500 1 O O12 1 0.52512300 0.21822900 0.63593200 1 O O13 1 0.47487700 0.78177100 0.36406800 1 O O14 1 0.13870000 0.94357100 0.38532500 1 O O15 1 0.86130000 0.05642900 0.61467500 1 O O16 1 0.11013600 0.68347200 0.04452000 1 O O17 1 0.88986400 0.31652800 0.95548000 1 O O18 1 0.27505900 0.02728200 0.08698000 1 O O19 1 0.72494100 0.97271800 0.91302000 1 O O20 1 0.18562500 0.38458900 0.39908300 1 O O21 1 0.81437500 0.61541100 0.60091700 1 " 19327,mp-19327,False,0.01491419029166785,-2.5356083474999993,2000,"# generated using pymatgen data_LuNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10104500 _cell_length_b 5.62949800 _cell_length_c 7.31846500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNiO3 _chemical_formula_sum 'Lu4 Ni4 O12' _cell_volume 210.15940206 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.52714100 0.58716200 0.25000000 1 Lu Lu1 1 0.97285900 0.08716200 0.25000000 1 Lu Lu2 1 0.47285900 0.41283800 0.75000000 1 Lu Lu3 1 0.02714100 0.91283800 0.75000000 1 Ni Ni4 1 0.00000000 0.50000000 0.00000000 1 Ni Ni5 1 0.50000000 0.00000000 0.50000000 1 Ni Ni6 1 0.00000000 0.50000000 0.50000000 1 Ni Ni7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.37934100 0.96133100 0.25000000 1 O O9 1 0.12065900 0.46133100 0.25000000 1 O O10 1 0.62065900 0.03866900 0.75000000 1 O O11 1 0.87934100 0.53866900 0.75000000 1 O O12 1 0.80571900 0.81461300 0.05817900 1 O O13 1 0.69428100 0.31461300 0.44182100 1 O O14 1 0.19428100 0.18538700 0.55817900 1 O O15 1 0.30571900 0.68538700 0.94182100 1 O O16 1 0.19428100 0.18538700 0.94182100 1 O O17 1 0.30571900 0.68538700 0.55817900 1 O O18 1 0.80571900 0.81461300 0.44182100 1 O O19 1 0.69428100 0.31461300 0.05817900 1 " 16163,mp-16163,False,0.0,-3.2287396506249997,2000,"# generated using pymatgen data_Pr3ReO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24078500 _cell_length_b 7.56949700 _cell_length_c 15.14657799 _cell_angle_alpha 69.26136981 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3ReO8 _chemical_formula_sum 'Pr12 Re4 O32' _cell_volume 669.15668130 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.23729200 0.40290300 0.70076200 1 Pr Pr1 1 0.73729200 0.59709700 0.79923800 1 Pr Pr2 1 0.76270800 0.59709700 0.29923800 1 Pr Pr3 1 0.26270800 0.40290300 0.20076200 1 Pr Pr4 1 0.29820400 0.33919400 0.44640700 1 Pr Pr5 1 0.79820400 0.66080600 0.05359300 1 Pr Pr6 1 0.70179600 0.66080600 0.55359300 1 Pr Pr7 1 0.20179600 0.33919400 0.94640700 1 Pr Pr8 1 0.31170800 0.89607500 0.16673700 1 Pr Pr9 1 0.81170800 0.10392500 0.33326300 1 Pr Pr10 1 0.68829200 0.10392500 0.83326300 1 Pr Pr11 1 0.18829200 0.89607500 0.66673700 1 Re Re12 1 0.24527000 0.82051200 0.90905900 1 Re Re13 1 0.74527000 0.17948800 0.59094100 1 Re Re14 1 0.75473000 0.17948800 0.09094100 1 Re Re15 1 0.25473000 0.82051200 0.40905900 1 O O16 1 0.19920800 0.97076400 0.47818100 1 O O17 1 0.69920800 0.02923600 0.02181900 1 O O18 1 0.80079200 0.02923600 0.52181900 1 O O19 1 0.30079200 0.97076400 0.97818100 1 O O20 1 0.96030400 0.75307700 0.40379600 1 O O21 1 0.46030400 0.24692300 0.09620400 1 O O22 1 0.03969600 0.24692300 0.59620400 1 O O23 1 0.53969600 0.75307700 0.90379600 1 O O24 1 0.34567200 0.67145500 0.33202900 1 O O25 1 0.84567200 0.32854500 0.16797100 1 O O26 1 0.65432800 0.32854500 0.66797100 1 O O27 1 0.15432800 0.67145500 0.83202900 1 O O28 1 0.04746500 0.12474600 0.08956800 1 O O29 1 0.54746500 0.87525400 0.41043200 1 O O30 1 0.95253500 0.87525400 0.91043200 1 O O31 1 0.45253500 0.12474600 0.58956800 1 O O32 1 0.46990100 0.68259000 0.67298700 1 O O33 1 0.96990100 0.31741000 0.82701300 1 O O34 1 0.53009900 0.31741000 0.32701300 1 O O35 1 0.03009900 0.68259000 0.17298700 1 O O36 1 0.96980900 0.64665600 0.66069000 1 O O37 1 0.46980900 0.35334400 0.83931000 1 O O38 1 0.03019100 0.35334400 0.33931000 1 O O39 1 0.53019100 0.64665600 0.16069000 1 O O40 1 0.29995200 0.59484600 0.51573900 1 O O41 1 0.79995200 0.40515400 0.98426100 1 O O42 1 0.70004800 0.40515400 0.48426100 1 O O43 1 0.20004800 0.59484600 0.01573900 1 O O44 1 0.29360000 0.02552700 0.79155400 1 O O45 1 0.79360000 0.97447300 0.70844600 1 O O46 1 0.70640000 0.97447300 0.20844600 1 O O47 1 0.20640000 0.02552700 0.29155400 1 " 16156,mp-16156,False,0.0041174594362844985,-0.6291629336274511,2000,"# generated using pymatgen data_Sr(Ni5P3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65425477 _cell_length_b 8.65425477 _cell_length_c 8.72641600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.38577955 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(Ni5P3)2 _chemical_formula_sum 'Sr2 Ni20 P12' _cell_volume 450.83537669 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.50000000 1 Sr Sr1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.20652300 0.79347700 0.29074400 1 Ni Ni3 1 0.29347700 0.70652300 0.79074400 1 Ni Ni4 1 0.91352300 0.58647700 0.75000000 1 Ni Ni5 1 0.70652300 0.29347700 0.20925600 1 Ni Ni6 1 0.08647700 0.41352300 0.25000000 1 Ni Ni7 1 0.41352300 0.08647700 0.75000000 1 Ni Ni8 1 0.95632400 0.04367600 0.88054300 1 Ni Ni9 1 0.04367600 0.95632400 0.11945700 1 Ni Ni10 1 0.54367600 0.45632400 0.38054300 1 Ni Ni11 1 0.45632400 0.54367600 0.61945700 1 Ni Ni12 1 0.47323000 0.12624300 0.47005600 1 Ni Ni13 1 0.12624300 0.47323000 0.52994400 1 Ni Ni14 1 0.02677000 0.37375700 0.97005600 1 Ni Ni15 1 0.37375700 0.02677000 0.02994400 1 Ni Ni16 1 0.52677000 0.87375700 0.52994400 1 Ni Ni17 1 0.87375700 0.52677000 0.47005600 1 Ni Ni18 1 0.97323000 0.62624300 0.02994400 1 Ni Ni19 1 0.62624300 0.97323000 0.97005600 1 Ni Ni20 1 0.58647700 0.91352200 0.25000000 1 Ni Ni21 1 0.79347700 0.20652300 0.70925600 1 P P22 1 0.14444200 0.35555800 0.75000000 1 P P23 1 0.35555800 0.14444200 0.25000000 1 P P24 1 0.40881600 0.59118400 0.37142000 1 P P25 1 0.59118400 0.40881600 0.62858000 1 P P26 1 0.09118400 0.90881600 0.87142000 1 P P27 1 0.90881600 0.09118400 0.12858000 1 P P28 1 0.29158800 0.70841200 0.07302700 1 P P29 1 0.70841200 0.29158800 0.92697300 1 P P30 1 0.20841200 0.79158800 0.57302700 1 P P31 1 0.79158800 0.20841200 0.42697300 1 P P32 1 0.85555800 0.64444200 0.25000000 1 P P33 1 0.64444200 0.85555800 0.75000000 1 " 16152,mp-16152,False,0.1302841694545407,-2.48825125590909,2000,"# generated using pymatgen data_Pr2Te2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80079352 _cell_length_b 7.80079352 _cell_length_c 7.80079352 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Te2O7 _chemical_formula_sum 'Pr4 Te4 O14' _cell_volume 335.66136085 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.12500000 0.12500000 0.12500000 1 Pr Pr1 1 0.62500000 0.12500000 0.12500000 1 Pr Pr2 1 0.12500000 0.12500000 0.62500000 1 Pr Pr3 1 0.12500000 0.62500000 0.12500000 1 Te Te4 1 0.62500000 0.62500000 0.62500000 1 Te Te5 1 0.12500000 0.62500000 0.62500000 1 Te Te6 1 0.62500000 0.62500000 0.12500000 1 Te Te7 1 0.62500000 0.12500000 0.62500000 1 O O8 1 0.28329100 0.28329100 0.71670900 1 O O9 1 0.53329100 0.53329100 0.96670900 1 O O10 1 0.71670900 0.28329100 0.71670900 1 O O11 1 0.71670900 0.28329100 0.28329100 1 O O12 1 0.28329100 0.71670900 0.71670900 1 O O13 1 0.28329100 0.71670900 0.28329100 1 O O14 1 0.53329100 0.96670900 0.53329100 1 O O15 1 0.96670900 0.53329100 0.96670900 1 O O16 1 0.25000000 0.25000000 0.25000000 1 O O17 1 0.00000000 0.00000000 0.00000000 1 O O18 1 0.71670900 0.71670900 0.28329100 1 O O19 1 0.96670900 0.53329100 0.53329100 1 O O20 1 0.53329100 0.96670900 0.96670900 1 O O21 1 0.96670900 0.96670900 0.53329100 1 " 16137,mp-16137,False,0.0,-3.2778453475999996,2000,"# generated using pymatgen data_K4CaU3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51360003 _cell_length_b 7.51360003 _cell_length_c 7.51360003 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4CaU3O12 _chemical_formula_sum 'K4 Ca1 U3 O12' _cell_volume 326.52942771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.00000000 1 K K1 1 0.50000000 0.00000000 0.00000000 1 K K2 1 0.00000000 0.00000000 0.50000000 1 K K3 1 0.50000000 0.50000000 0.50000000 1 Ca Ca4 1 0.00000000 0.00000000 0.00000000 1 U U5 1 0.50000000 0.00000000 0.50000000 1 U U6 1 0.00000000 0.50000000 0.50000000 1 U U7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.25000000 0.75000000 0.50000000 1 O O9 1 0.75000000 0.50000000 0.25000000 1 O O10 1 0.25000000 0.50000000 0.75000000 1 O O11 1 0.50000000 0.75000000 0.25000000 1 O O12 1 0.50000000 0.25000000 0.75000000 1 O O13 1 0.75000000 0.25000000 0.50000000 1 O O14 1 0.72660400 0.72660400 0.00000000 1 O O15 1 0.27339600 0.00000000 0.27339600 1 O O16 1 0.27339600 0.27339600 0.00000000 1 O O17 1 0.00000000 0.27339600 0.27339600 1 O O18 1 0.00000000 0.72660400 0.72660400 1 O O19 1 0.72660400 0.00000000 0.72660400 1 " 720,mp-720,False,0.0,-1.9668084166666664,2000,"# generated using pymatgen data_TlF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23739100 _cell_length_b 5.81735200 _cell_length_c 6.38638900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlF _chemical_formula_sum 'Tl4 F4' _cell_volume 194.57888435 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.25000000 0.50217300 0.24223300 1 Tl Tl1 1 0.75000000 0.49782700 0.75776700 1 Tl Tl2 1 0.25000000 0.00217300 0.75776700 1 Tl Tl3 1 0.75000000 0.99782700 0.24223300 1 F F4 1 0.25000000 0.57640900 0.85737700 1 F F5 1 0.75000000 0.42359100 0.14262300 1 F F6 1 0.25000000 0.07640900 0.14262300 1 F F7 1 0.75000000 0.92359100 0.85737700 1 " 16136,mp-16136,False,0.0,-3.099769399673913,2000,"# generated using pymatgen data_Sr3TaGa3(SiO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41219425 _cell_length_b 8.41219425 _cell_length_c 5.12950300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000201 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3TaGa3(SiO7)2 _chemical_formula_sum 'Sr3 Ta1 Ga3 Si2 O14' _cell_volume 314.35798537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.57375100 0.57375100 0.00000000 1 Sr Sr1 1 0.42624900 0.00000000 0.00000000 1 Sr Sr2 1 0.00000000 0.42624900 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Ga Ga4 1 0.25586100 0.25586100 0.50000000 1 Ga Ga5 1 0.00000000 0.74413900 0.50000000 1 Ga Ga6 1 0.74413900 0.00000000 0.50000000 1 Si Si7 1 0.33333300 0.66666700 0.53526700 1 Si Si8 1 0.66666700 0.33333300 0.46473300 1 O O9 1 0.09636600 0.22165500 0.23012200 1 O O10 1 0.77834500 0.87471200 0.23012200 1 O O11 1 0.12528800 0.90363400 0.23012200 1 O O12 1 0.87471200 0.77834500 0.76987800 1 O O13 1 0.90363400 0.12528800 0.76987800 1 O O14 1 0.22165500 0.09636600 0.76987800 1 O O15 1 0.31032700 0.47609300 0.66991000 1 O O16 1 0.52390700 0.83423300 0.66991000 1 O O17 1 0.16576700 0.68967300 0.66991000 1 O O18 1 0.33333300 0.66666700 0.22117300 1 O O19 1 0.66666700 0.33333300 0.77882700 1 O O20 1 0.47609300 0.31032700 0.33009000 1 O O21 1 0.68967300 0.16576700 0.33009000 1 O O22 1 0.83423300 0.52390700 0.33009000 1 " 16135,mp-16135,False,0.004191836691926909,-3.0242809728977282,2000,"# generated using pymatgen data_Sm3NbS3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73897800 _cell_length_b 7.72392500 _cell_length_c 14.36753900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3NbS3O4 _chemical_formula_sum 'Sm12 Nb4 S12 O16' _cell_volume 747.84995412 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.72885500 0.49524100 0.83094600 1 Sm Sm1 1 0.27114500 0.99524100 0.16905400 1 Sm Sm2 1 0.77114500 0.99524100 0.33094600 1 Sm Sm3 1 0.22885500 0.49524100 0.66905400 1 Sm Sm4 1 0.71692500 0.00585700 0.84450200 1 Sm Sm5 1 0.28307500 0.50585700 0.15549800 1 Sm Sm6 1 0.78307500 0.50585700 0.34450200 1 Sm Sm7 1 0.21692500 0.00585700 0.65549800 1 Sm Sm8 1 0.27802800 0.74949700 0.91765100 1 Sm Sm9 1 0.72197200 0.24949700 0.08234900 1 Sm Sm10 1 0.22197200 0.24949700 0.41765100 1 Sm Sm11 1 0.77802800 0.74949700 0.58234900 1 Nb Nb12 1 0.32120700 0.26470800 0.92652400 1 Nb Nb13 1 0.67879300 0.76470800 0.07347600 1 Nb Nb14 1 0.17879300 0.76470800 0.42652400 1 Nb Nb15 1 0.82120700 0.26470800 0.57347600 1 S S16 1 0.50208800 0.76064600 0.72736100 1 S S17 1 0.49791200 0.26064600 0.27263900 1 S S18 1 0.99791200 0.26064600 0.22736100 1 S S19 1 0.00208800 0.76064600 0.77263900 1 S S20 1 0.54907300 0.23949800 0.70133000 1 S S21 1 0.45092700 0.73949800 0.29867000 1 S S22 1 0.95092700 0.73949800 0.20133000 1 S S23 1 0.04907300 0.23949800 0.79867000 1 S S24 1 0.46753900 0.96964900 0.49155800 1 S S25 1 0.53246100 0.46964900 0.50844200 1 S S26 1 0.03246100 0.46964900 0.99155800 1 S S27 1 0.96753900 0.96964900 0.00844200 1 O O28 1 0.63449400 0.26358400 0.92660300 1 O O29 1 0.36550600 0.76358400 0.07339700 1 O O30 1 0.86550600 0.76358400 0.42660300 1 O O31 1 0.13449400 0.26358400 0.57339700 1 O O32 1 0.38167200 0.47890800 0.86130000 1 O O33 1 0.61832800 0.97890800 0.13870000 1 O O34 1 0.11832800 0.97890800 0.36130000 1 O O35 1 0.88167200 0.47890800 0.63870000 1 O O36 1 0.37562300 0.02992500 0.88720900 1 O O37 1 0.62437800 0.52992500 0.11279100 1 O O38 1 0.12437700 0.52992500 0.38720900 1 O O39 1 0.87562200 0.02992500 0.61279100 1 O O40 1 0.35821200 0.24268900 0.06224100 1 O O41 1 0.64178800 0.74268900 0.93775900 1 O O42 1 0.14178800 0.74268900 0.56224100 1 O O43 1 0.85821200 0.24268900 0.43775900 1 " 16126,mp-16126,False,0.0,-0.06861664553017235,2000,"# generated using pymatgen data_RbNa2Ge17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.18865666 _cell_length_b 11.18865666 _cell_length_c 11.18865666 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNa2Ge17 _chemical_formula_sum 'Rb2 Na4 Ge34' _cell_volume 990.41872828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.25000000 0.25000000 1 Rb Rb1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 0.12500000 0.62500000 0.62500000 1 Na Na3 1 0.62500000 0.62500000 0.12500000 1 Na Na4 1 0.62500000 0.12500000 0.62500000 1 Na Na5 1 0.62500000 0.62500000 0.62500000 1 Ge Ge6 1 0.39041700 0.99505100 0.61948200 1 Ge Ge7 1 0.39041700 0.99505100 0.99505100 1 Ge Ge8 1 0.61948200 0.99505100 0.99505100 1 Ge Ge9 1 0.85958300 0.63051800 0.25494900 1 Ge Ge10 1 0.25494900 0.63051800 0.25494900 1 Ge Ge11 1 0.63051800 0.25494900 0.85958300 1 Ge Ge12 1 0.25494900 0.25494900 0.85958300 1 Ge Ge13 1 0.63051800 0.85958300 0.25494900 1 Ge Ge14 1 0.85958300 0.25494900 0.63051800 1 Ge Ge15 1 0.25494900 0.25494900 0.63051800 1 Ge Ge16 1 0.25494900 0.85958300 0.25494900 1 Ge Ge17 1 0.61948200 0.99505100 0.39041700 1 Ge Ge18 1 0.99505100 0.99505100 0.39041700 1 Ge Ge19 1 0.99505100 0.39041700 0.61948200 1 Ge Ge20 1 0.99505100 0.61948200 0.39041700 1 Ge Ge21 1 0.39041700 0.61948200 0.99505100 1 Ge Ge22 1 0.99505100 0.61948200 0.99505100 1 Ge Ge23 1 0.85958300 0.25494900 0.25494900 1 Ge Ge24 1 0.63051800 0.25494900 0.25494900 1 Ge Ge25 1 0.25494900 0.85958300 0.63051800 1 Ge Ge26 1 0.40757300 0.77728200 0.40757300 1 Ge Ge27 1 0.84242700 0.84242700 0.47271800 1 Ge Ge28 1 0.47271800 0.84242700 0.84242700 1 Ge Ge29 1 0.84242700 0.84242700 0.84242700 1 Ge Ge30 1 0.77728200 0.40757300 0.40757300 1 Ge Ge31 1 0.40757300 0.40757300 0.40757300 1 Ge Ge32 1 0.40757300 0.40757300 0.77728200 1 Ge Ge33 1 0.84242700 0.47271800 0.84242700 1 Ge Ge34 1 0.50000000 0.50000000 0.50000000 1 Ge Ge35 1 0.75000000 0.75000000 0.75000000 1 Ge Ge36 1 0.61948200 0.39041700 0.99505100 1 Ge Ge37 1 0.99505100 0.99505100 0.61948200 1 Ge Ge38 1 0.25494900 0.63051800 0.85958300 1 Ge Ge39 1 0.99505100 0.39041700 0.99505100 1 " 16124,mp-16124,False,0.0,-2.042117292061782,2000,"# generated using pymatgen data_BaPr2MnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90016398 _cell_length_b 8.90016398 _cell_length_c 8.90016398 _cell_angle_alpha 126.80394977 _cell_angle_beta 126.80394977 _cell_angle_gamma 78.57075924 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPr2MnS5 _chemical_formula_sum 'Ba2 Pr4 Mn2 S10' _cell_volume 437.54731190 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 Pr Pr2 1 0.83809700 0.66190300 0.50000000 1 Pr Pr3 1 0.66190300 0.16190300 0.82380700 1 Pr Pr4 1 0.33809700 0.83809700 0.17619300 1 Pr Pr5 1 0.16190300 0.33809700 0.50000000 1 Mn Mn6 1 0.25000000 0.75000000 0.50000000 1 Mn Mn7 1 0.75000000 0.25000000 0.50000000 1 S S8 1 0.98390100 0.48390100 0.19980200 1 S S9 1 0.71590100 0.21590100 0.19980200 1 S S10 1 0.01609900 0.51609900 0.80019800 1 S S11 1 0.51609900 0.71590100 0.50000000 1 S S12 1 0.21590100 0.01609900 0.50000000 1 S S13 1 0.48390100 0.28409900 0.50000000 1 S S14 1 0.78409900 0.98390100 0.50000000 1 S S15 1 0.28409900 0.78409900 0.80019800 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.50000000 0.50000000 0.00000000 1 " 16118,mp-16118,False,0.0,-1.7293675027343745,2000,"# generated using pymatgen data_RbDy2CuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45626157 _cell_length_b 7.45626157 _cell_length_c 14.43578600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.76451304 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbDy2CuSe4 _chemical_formula_sum 'Rb2 Dy4 Cu2 Se8' _cell_volume 428.09084551 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.88971400 0.11028600 0.75000000 1 Rb Rb1 1 0.11028600 0.88971400 0.25000000 1 Dy Dy2 1 0.36602800 0.63397200 0.06385300 1 Dy Dy3 1 0.63397200 0.36602800 0.93614700 1 Dy Dy4 1 0.36602800 0.63397200 0.43614700 1 Dy Dy5 1 0.63397200 0.36602800 0.56385300 1 Cu Cu6 1 0.16321700 0.83678300 0.75000000 1 Cu Cu7 1 0.83678300 0.16321700 0.25000000 1 Se Se8 1 0.42950800 0.57049200 0.25000000 1 Se Se9 1 0.57049200 0.42950800 0.75000000 1 Se Se10 1 0.73828400 0.26171600 0.10903400 1 Se Se11 1 0.26171600 0.73828400 0.89096600 1 Se Se12 1 0.00000000 0.00000000 0.50000000 1 Se Se13 1 0.00000000 0.00000000 0.00000000 1 Se Se14 1 0.73828400 0.26171600 0.39096600 1 Se Se15 1 0.26171600 0.73828400 0.60903400 1 " 17516,mp-17516,False,0.0,-3.2834504049352136,2000,"# generated using pymatgen data_Ca10P6SeO24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.60492384 _cell_length_b 9.60492384 _cell_length_c 6.89718800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999889 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca10P6SeO24 _chemical_formula_sum 'Ca10 P6 Se1 O24' _cell_volume 551.04942247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.73809600 0.74914200 0.25008000 1 Ca Ca1 1 0.74914200 0.01104500 0.74992000 1 Ca Ca2 1 0.98895500 0.73809600 0.74992000 1 Ca Ca3 1 0.26190400 0.25085800 0.74992000 1 Ca Ca4 1 0.25085800 0.98895500 0.25008000 1 Ca Ca5 1 0.66666700 0.33333300 0.48881200 1 Ca Ca6 1 0.33333300 0.66666700 0.51118800 1 Ca Ca7 1 0.66666700 0.33333300 0.98017700 1 Ca Ca8 1 0.33333300 0.66666700 0.01982300 1 Ca Ca9 1 0.01104500 0.26190400 0.25008000 1 P P10 1 0.37104200 0.97176800 0.75093400 1 P P11 1 0.60072600 0.62895800 0.75093400 1 P P12 1 0.97176800 0.60072600 0.24906600 1 P P13 1 0.62895800 0.02823200 0.24906600 1 P P14 1 0.39927400 0.37104200 0.24906600 1 P P15 1 0.02823200 0.39927400 0.75093400 1 Se Se16 1 0.00000000 0.00000000 0.50000000 1 O O17 1 0.32611700 0.48337800 0.25479600 1 O O18 1 0.51662200 0.84273900 0.25479600 1 O O19 1 0.15726100 0.67388300 0.25479600 1 O O20 1 0.67388300 0.51662200 0.74520400 1 O O21 1 0.48337800 0.15726100 0.74520400 1 O O22 1 0.84273900 0.32611700 0.74520400 1 O O23 1 0.58233000 0.46718000 0.19721200 1 O O24 1 0.53282000 0.11515000 0.19721200 1 O O25 1 0.88485000 0.41767000 0.19721200 1 O O26 1 0.41767000 0.53282000 0.80278800 1 O O27 1 0.46718000 0.88485000 0.80278800 1 O O28 1 0.11515000 0.58233000 0.80278800 1 O O29 1 0.30531800 0.23605400 0.09706600 1 O O30 1 0.76394600 0.06926500 0.09706600 1 O O31 1 0.93073500 0.69468200 0.09706600 1 O O32 1 0.69468200 0.76394600 0.90293400 1 O O33 1 0.23605400 0.93073500 0.90293400 1 O O34 1 0.06926500 0.30531800 0.90293400 1 O O35 1 0.38998700 0.29156500 0.44773000 1 O O36 1 0.70843500 0.09842200 0.44773000 1 O O37 1 0.90157800 0.61001300 0.44773000 1 O O38 1 0.61001300 0.70843500 0.55227000 1 O O39 1 0.29156500 0.90157800 0.55227000 1 O O40 1 0.09842200 0.38998700 0.55227000 1 " 18716,mp-18716,False,0.017957764017845435,-2.645469951190477,2000,"# generated using pymatgen data_SrV4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46943600 _cell_length_b 8.46943600 _cell_length_c 5.55850700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV4O9 _chemical_formula_sum 'Sr2 V8 O18' _cell_volume 398.71918974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.85940500 1 Sr Sr1 1 0.00000000 0.50000000 0.14059500 1 V V2 1 0.78524800 0.90973600 0.38407800 1 V V3 1 0.40973600 0.71475200 0.38407800 1 V V4 1 0.59026400 0.28524800 0.38407800 1 V V5 1 0.21475200 0.09026400 0.38407800 1 V V6 1 0.71475200 0.59026400 0.61592200 1 V V7 1 0.09026400 0.78524800 0.61592200 1 V V8 1 0.90973600 0.21475200 0.61592200 1 V V9 1 0.28524800 0.40973600 0.61592200 1 O O10 1 0.00000000 0.00000000 0.50000000 1 O O11 1 0.50000000 0.50000000 0.50000000 1 O O12 1 0.75153900 0.92732400 0.09322800 1 O O13 1 0.42732400 0.74846100 0.09322800 1 O O14 1 0.57267600 0.25153900 0.09322800 1 O O15 1 0.24846100 0.07267600 0.09322800 1 O O16 1 0.74846100 0.57267600 0.90677200 1 O O17 1 0.07267600 0.75153900 0.90677200 1 O O18 1 0.92732400 0.24846100 0.90677200 1 O O19 1 0.25153900 0.42732400 0.90677200 1 O O20 1 0.10751200 0.29177000 0.46229300 1 O O21 1 0.79177000 0.39248800 0.46229300 1 O O22 1 0.20823000 0.60751200 0.46229300 1 O O23 1 0.89248800 0.70823000 0.46229300 1 O O24 1 0.39248800 0.20823000 0.53770700 1 O O25 1 0.70823000 0.10751200 0.53770700 1 O O26 1 0.29177000 0.89248800 0.53770700 1 O O27 1 0.60751200 0.79177000 0.53770700 1 " 555851,mp-555851,False,0.0,-2.4288986894102953,2000,"# generated using pymatgen data_Na2Cd3(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74810200 _cell_length_b 7.15398143 _cell_length_c 7.98126588 _cell_angle_alpha 77.09694566 _cell_angle_beta 82.51295525 _cell_angle_gamma 68.23070113 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Cd3(P2O7)2 _chemical_formula_sum 'Na2 Cd3 P4 O14' _cell_volume 296.69273365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.59143000 0.00794100 0.68274800 1 Na Na1 1 0.40857000 0.99205900 0.31725200 1 Cd Cd2 1 0.18932500 0.53391900 0.30717500 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.81067500 0.46608100 0.69282500 1 P P5 1 0.19904400 0.73190300 0.66833100 1 P P6 1 0.65270100 0.67326200 0.07728400 1 P P7 1 0.34729900 0.32673800 0.92271600 1 P P8 1 0.80095600 0.26809700 0.33166900 1 O O9 1 0.25454900 0.56990200 0.85128900 1 O O10 1 0.54964900 0.26566500 0.42332700 1 O O11 1 0.68345600 0.69942900 0.88352200 1 O O12 1 0.96212900 0.06771900 0.27454100 1 O O13 1 0.94241700 0.34515500 0.43749700 1 O O14 1 0.05758300 0.65484500 0.56250300 1 O O15 1 0.31654400 0.30057100 0.11647800 1 O O16 1 0.45035100 0.73433500 0.57667300 1 O O17 1 0.62556200 0.23959300 0.85484200 1 O O18 1 0.81366200 0.76196300 0.15538700 1 O O19 1 0.18633800 0.23803700 0.84461300 1 O O20 1 0.37443800 0.76040700 0.14515800 1 O O21 1 0.03787100 0.93228100 0.72545900 1 O O22 1 0.74545100 0.43009800 0.14871100 1 " 549475,mp-549475,False,0.0,-2.4125782246875005,2000,"# generated using pymatgen data_TbBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92493900 _cell_length_b 3.92493900 _cell_length_c 9.29140800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbBi2BrO4 _chemical_formula_sum 'Tb1 Bi2 Br1 O4' _cell_volume 143.13549821 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27058500 1 Bi Bi2 1 0.50000000 0.50000000 0.72941500 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.15037400 1 O O5 1 0.00000000 0.50000000 0.84962600 1 O O6 1 0.00000000 0.50000000 0.15037400 1 O O7 1 0.50000000 0.00000000 0.84962600 1 " 569066,mp-569066,False,0.006204388611111611,-1.0434103606513407,2000,"# generated using pymatgen data_Cs2PdI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.31836175 _cell_length_b 8.31836175 _cell_length_c 8.31836175 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PdI6 _chemical_formula_sum 'Cs2 Pd1 I6' _cell_volume 407.00375034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.23162600 0.76837400 0.76837400 1 I I4 1 0.76837400 0.76837400 0.23162600 1 I I5 1 0.76837400 0.23162600 0.76837400 1 I I6 1 0.23162600 0.23162600 0.76837400 1 I I7 1 0.23162600 0.76837400 0.23162600 1 I I8 1 0.76837400 0.23162600 0.23162600 1 " 568934,mp-568934,False,0.0,-1.6018916760416655,2000,"# generated using pymatgen data_Ti4AlN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99490268 _cell_length_b 2.99490268 _cell_length_c 23.49606900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001504 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti4AlN3 _chemical_formula_sum 'Ti8 Al2 N6' _cell_volume 182.51190743 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.33333300 0.66666700 0.44602200 1 Ti Ti1 1 0.66666700 0.33333300 0.55397800 1 Ti Ti2 1 0.00000000 0.00000000 0.65446200 1 Ti Ti3 1 0.00000000 0.00000000 0.15446200 1 Ti Ti4 1 0.00000000 0.00000000 0.84553800 1 Ti Ti5 1 0.66666700 0.33333300 0.94602200 1 Ti Ti6 1 0.00000000 0.00000000 0.34553800 1 Ti Ti7 1 0.33333300 0.66666700 0.05397800 1 Al Al8 1 0.66666700 0.33333300 0.75000000 1 Al Al9 1 0.33333300 0.66666700 0.25000000 1 N N10 1 0.66666700 0.33333300 0.10566600 1 N N11 1 0.33333300 0.66666700 0.60566600 1 N N12 1 0.00000000 0.00000000 0.50000000 1 N N13 1 0.66666700 0.33333300 0.39433400 1 N N14 1 0.33333300 0.66666700 0.89433400 1 N N15 1 0.00000000 0.00000000 0.00000000 1 " 554886,mp-554886,False,0.0003919988773137817,-3.122713884567903,2000,"# generated using pymatgen data_Ba3Nb2(P2O9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97169400 _cell_length_b 9.19303973 _cell_length_c 9.68435108 _cell_angle_alpha 88.41670094 _cell_angle_beta 101.19710113 _cell_angle_gamma 101.62483816 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Nb2(P2O9)2 _chemical_formula_sum 'Ba3 Nb2 P4 O18' _cell_volume 425.26101547 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.04783000 0.28281100 0.91054200 1 Ba Ba1 1 0.50000000 0.50000000 0.50000000 1 Ba Ba2 1 0.95217000 0.71718900 0.08945800 1 Nb Nb3 1 0.74357200 0.89165500 0.72853300 1 Nb Nb4 1 0.25642800 0.10834500 0.27146700 1 P P5 1 0.80825200 0.36629400 0.21745700 1 P P6 1 0.69059900 0.86543600 0.35948200 1 P P7 1 0.30940100 0.13456400 0.64051800 1 P P8 1 0.19174800 0.63370600 0.78254300 1 O O9 1 0.55763700 0.00471400 0.36280600 1 O O10 1 0.01107800 0.50627300 0.68717700 1 O O11 1 0.73765300 0.93787600 0.90516600 1 O O12 1 0.24229300 0.19184000 0.48954900 1 O O13 1 0.96164600 0.23343900 0.21071400 1 O O14 1 0.97042900 0.92244900 0.30314700 1 O O15 1 0.45635600 0.69466600 0.71506500 1 O O16 1 0.27775600 0.58637600 0.93506100 1 O O17 1 0.26234700 0.06212400 0.09483400 1 O O18 1 0.44236300 0.99528600 0.63719400 1 O O19 1 0.49010000 0.25683500 0.74118100 1 O O20 1 0.75770700 0.80816000 0.51045100 1 O O21 1 0.03835400 0.76656100 0.78928600 1 O O22 1 0.02957100 0.07755100 0.69685300 1 O O23 1 0.72224400 0.41362400 0.06493900 1 O O24 1 0.98892200 0.49372700 0.31282300 1 O O25 1 0.50990000 0.74316500 0.25881900 1 O O26 1 0.54364400 0.30533400 0.28493500 1 " 757586,mp-757586,False,0.0,-1.7238586034313728,2000,"# generated using pymatgen data_Ba2Tl(HO)7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87323113 _cell_length_b 6.87323113 _cell_length_c 10.65964890 _cell_angle_alpha 82.38881330 _cell_angle_beta 82.38881330 _cell_angle_gamma 57.56411436 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Tl(HO)7 _chemical_formula_sum 'Ba4 Tl2 H14 O14' _cell_volume 420.13289482 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.56857200 0.19241700 0.12890700 1 Ba Ba1 1 0.19241700 0.56857200 0.62890700 1 Ba Ba2 1 0.80758300 0.43142800 0.37109300 1 Ba Ba3 1 0.43142800 0.80758300 0.87109300 1 Tl Tl4 1 0.00000000 0.50000000 0.00000000 1 Tl Tl5 1 0.50000000 0.00000000 0.50000000 1 H H6 1 0.90759800 0.87896400 0.38186000 1 H H7 1 0.31437200 0.42923500 0.35174800 1 H H8 1 0.03192300 0.68198900 0.20480200 1 H H9 1 0.87896400 0.90759800 0.88186000 1 H H10 1 0.42923500 0.31437200 0.85174800 1 H H11 1 0.68198900 0.03192300 0.70480200 1 H H12 1 0.31801100 0.96807700 0.29519800 1 H H13 1 0.57076500 0.68562800 0.14825200 1 H H14 1 0.12103600 0.09240200 0.11814000 1 H H15 1 0.96807700 0.31801100 0.79519800 1 H H16 1 0.68562800 0.57076500 0.64825200 1 H H17 1 0.09240200 0.12103600 0.61814000 1 H H18 1 0.12989100 0.87010900 0.25000000 1 H H19 1 0.87010900 0.12989100 0.75000000 1 O O20 1 0.45534100 0.35264700 0.39776800 1 O O21 1 0.87703900 0.78780800 0.45457000 1 O O22 1 0.35264700 0.45534100 0.89776800 1 O O23 1 0.10207700 0.51656200 0.19736400 1 O O24 1 0.78780800 0.87703900 0.95457000 1 O O25 1 0.51656200 0.10207700 0.69736400 1 O O26 1 0.48343800 0.89792300 0.30263600 1 O O27 1 0.21219200 0.12296100 0.04543000 1 O O28 1 0.89792300 0.48343800 0.80263600 1 O O29 1 0.64735300 0.54465900 0.10223200 1 O O30 1 0.12296100 0.21219200 0.54543000 1 O O31 1 0.54465900 0.64735300 0.60223200 1 O O32 1 0.98315600 0.01684400 0.25000000 1 O O33 1 0.01684400 0.98315600 0.75000000 1 " 568836,mp-568836,False,0.0,-1.344989939583333,2000,"# generated using pymatgen data_Ba3GeI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.58254802 _cell_length_b 15.81744093 _cell_length_c 8.77739306 _cell_angle_alpha 79.15322301 _cell_angle_beta 69.52402822 _cell_angle_gamma 31.32274878 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3GeI2 _chemical_formula_sum 'Ba12 Ge4 I8' _cell_volume 1091.90664846 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.04125900 0.45874100 0.45874100 1 Ba Ba1 1 0.79125900 0.20874100 0.20874100 1 Ba Ba2 1 0.09407300 0.58810300 0.94371000 1 Ba Ba3 1 0.87588500 0.30629000 0.66189700 1 Ba Ba4 1 0.58810300 0.09407300 0.37411500 1 Ba Ba5 1 0.15592700 0.66189700 0.30629000 1 Ba Ba6 1 0.30629000 0.87588500 0.15592700 1 Ba Ba7 1 0.37411500 0.94371000 0.58810300 1 Ba Ba8 1 0.20874100 0.79125900 0.79125900 1 Ba Ba9 1 0.45874100 0.04125900 0.04125900 1 Ba Ba10 1 0.94371000 0.37411500 0.09407300 1 Ba Ba11 1 0.66189700 0.15592700 0.87588500 1 Ge Ge12 1 0.33410500 0.33410500 0.16589500 1 Ge Ge13 1 0.16589500 0.16589500 0.33410500 1 Ge Ge14 1 0.08410500 0.08410500 0.91589500 1 Ge Ge15 1 0.91589500 0.91589500 0.08410500 1 I I16 1 0.57731400 0.57731400 0.42268600 1 I I17 1 0.67268600 0.67268600 0.82731400 1 I I18 1 0.25404100 0.25404100 0.74595900 1 I I19 1 0.42268600 0.42268600 0.57731400 1 I I20 1 0.99595900 0.99595900 0.50404100 1 I I21 1 0.74595900 0.74595900 0.25404100 1 I I22 1 0.82731400 0.82731400 0.67268600 1 I I23 1 0.50404100 0.50404100 0.99595900 1 " 757256,mp-757256,False,0.012192761666666385,-1.1347199336666667,2000,"# generated using pymatgen data_ZnH4(IO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99005700 _cell_length_b 6.75596579 _cell_length_c 10.98951488 _cell_angle_alpha 99.10161488 _cell_angle_beta 91.49989067 _cell_angle_gamma 91.29920388 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnH4(IO4)2 _chemical_formula_sum 'Zn2 H8 I4 O16' _cell_volume 365.56076437 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.50000000 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.21276700 0.36193200 0.00702800 1 H H3 1 0.29070700 0.34811200 0.55194700 1 H H4 1 0.44081900 0.22290800 0.04360600 1 H H5 1 0.44775200 0.20453800 0.44752700 1 H H6 1 0.55224800 0.79546200 0.55247300 1 H H7 1 0.55918100 0.77709200 0.95639400 1 H H8 1 0.70929300 0.65188800 0.44805300 1 H H9 1 0.78723300 0.63806800 0.99297200 1 I I10 1 0.10999600 0.71130500 0.72918700 1 I I11 1 0.35722600 0.77115300 0.22858900 1 I I12 1 0.64277400 0.22884700 0.77141100 1 I I13 1 0.89000400 0.28869500 0.27081300 1 O O14 1 0.15182000 0.56534600 0.14378500 1 O O15 1 0.20310000 0.98567600 0.16843300 1 O O16 1 0.20206500 0.79173500 0.37900700 1 O O17 1 0.24565400 0.79475700 0.88726900 1 O O18 1 0.25872200 0.90334300 0.64495300 1 O O19 1 0.26687800 0.23901700 0.47854500 1 O O20 1 0.29157000 0.22852800 0.98210000 1 O O21 1 0.34831900 0.51497000 0.67981500 1 O O22 1 0.65168100 0.48503000 0.32018500 1 O O23 1 0.70843000 0.77147200 0.01790000 1 O O24 1 0.73312200 0.76098300 0.52145500 1 O O25 1 0.74127800 0.09665700 0.35504700 1 O O26 1 0.75434600 0.20524300 0.11273100 1 O O27 1 0.79793500 0.20826500 0.62099300 1 O O28 1 0.79690000 0.01432400 0.83156700 1 O O29 1 0.84818000 0.43465400 0.85621500 1 " 757203,mp-757203,False,0.0005257021666649209,-1.890987793867337,2000,"# generated using pymatgen data_NaPH4SO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84533300 _cell_length_b 5.47281100 _cell_length_c 8.82088000 _cell_angle_alpha 84.57791531 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPH4SO8 _chemical_formula_sum 'Na2 P2 H8 S2 O16' _cell_volume 328.97991470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.86041600 0.98696700 0.44572700 1 Na Na1 1 0.36041600 0.01303300 0.55427300 1 P P2 1 0.11954900 0.88153400 0.87832300 1 P P3 1 0.61954900 0.11846600 0.12167700 1 H H4 1 0.50387300 0.91302300 0.93147800 1 H H5 1 0.41983400 0.84596500 0.24916100 1 H H6 1 0.91402300 0.57177900 0.86118800 1 H H7 1 0.38987300 0.54830900 0.77809000 1 H H8 1 0.88987300 0.45169100 0.22191000 1 H H9 1 0.41402300 0.42822100 0.13881200 1 H H10 1 0.91983400 0.15403500 0.75083900 1 H H11 1 0.00387300 0.08697700 0.06852200 1 S S12 1 0.13604000 0.54137800 0.36135400 1 S S13 1 0.63604000 0.45862200 0.63864600 1 O O14 1 0.62806100 0.94817900 0.98978800 1 O O15 1 0.51207200 0.98610100 0.26568900 1 O O16 1 0.32731600 0.82444900 0.83185900 1 O O17 1 0.63403400 0.71535900 0.57767300 1 O O18 1 0.00360000 0.64502900 0.93561500 1 O O19 1 0.13929200 0.72028800 0.47447300 1 O O20 1 0.93438600 0.59678600 0.27721600 1 O O21 1 0.29450900 0.59537200 0.24724900 1 O O22 1 0.79450900 0.40462800 0.75275100 1 O O23 1 0.43438600 0.40321400 0.72278400 1 O O24 1 0.63929200 0.27971200 0.52552700 1 O O25 1 0.50360000 0.35497100 0.06438500 1 O O26 1 0.13403400 0.28464100 0.42232700 1 O O27 1 0.82731600 0.17555100 0.16814100 1 O O28 1 0.01207200 0.01389900 0.73431100 1 O O29 1 0.12806100 0.05182100 0.01021200 1 " 568802,mp-568802,False,0.002562746999996257,-0.6792637158729165,2000,"# generated using pymatgen data_KBi(PSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83896500 _cell_length_b 7.09199700 _cell_length_c 10.45420334 _cell_angle_alpha 88.29722529 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBi(PSe3)2 _chemical_formula_sum 'K2 Bi2 P4 Se12' _cell_volume 580.93346466 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.04301200 0.30181200 0.49961200 1 K K1 1 0.54301200 0.69818800 0.50038800 1 Bi Bi2 1 0.28973900 0.20688600 0.98199000 1 Bi Bi3 1 0.78973900 0.79311400 0.01801000 1 P P4 1 0.74878600 0.30787300 0.82510000 1 P P5 1 0.24878600 0.69212700 0.17490000 1 P P6 1 0.02992500 0.79648200 0.29862900 1 P P7 1 0.52992500 0.20351800 0.70137100 1 Se Se8 1 0.62886400 0.35019800 0.01902400 1 Se Se9 1 0.11495200 0.82743200 0.49219100 1 Se Se10 1 0.94243100 0.07621600 0.82692100 1 Se Se11 1 0.82778800 0.58444800 0.26937000 1 Se Se12 1 0.34492700 0.42581700 0.25755400 1 Se Se13 1 0.32778800 0.41555200 0.73063000 1 Se Se14 1 0.44307600 0.94449600 0.81212600 1 Se Se15 1 0.94307600 0.05550400 0.18787400 1 Se Se16 1 0.61495200 0.17256800 0.50780900 1 Se Se17 1 0.12886400 0.64980200 0.98097600 1 Se Se18 1 0.44243100 0.92378400 0.17307900 1 Se Se19 1 0.84492700 0.57418300 0.74244600 1 " 554906,mp-554906,False,0.03256244250000062,-2.1311705353333337,2000,"# generated using pymatgen data_Zn2BiPO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34038300 _cell_length_b 7.92246100 _cell_length_c 12.14436000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn2BiPO6 _chemical_formula_sum 'Zn8 Bi4 P4 O24' _cell_volume 513.81543629 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.25000000 0.70076800 0.90805000 1 Zn Zn1 1 0.75000000 0.20076800 0.59195000 1 Zn Zn2 1 0.75000000 0.80510700 0.60357200 1 Zn Zn3 1 0.75000000 0.29923200 0.09195000 1 Zn Zn4 1 0.25000000 0.79923200 0.40805000 1 Zn Zn5 1 0.25000000 0.19489300 0.39642800 1 Zn Zn6 1 0.75000000 0.69489300 0.10357200 1 Zn Zn7 1 0.25000000 0.30510700 0.89642800 1 Bi Bi8 1 0.75000000 0.98446000 0.90186400 1 Bi Bi9 1 0.75000000 0.51554000 0.40186400 1 Bi Bi10 1 0.25000000 0.48446000 0.59813600 1 Bi Bi11 1 0.25000000 0.01554000 0.09813600 1 P P12 1 0.75000000 0.97510200 0.30120900 1 P P13 1 0.25000000 0.02489800 0.69879100 1 P P14 1 0.75000000 0.52489800 0.80120900 1 P P15 1 0.25000000 0.47510200 0.19879100 1 O O16 1 0.00168600 0.32731400 0.49311800 1 O O17 1 0.99322900 0.99399700 0.37305800 1 O O18 1 0.49831400 0.17268600 0.99311800 1 O O19 1 0.25000000 0.60689700 0.29172000 1 O O20 1 0.00677100 0.00600300 0.62694200 1 O O21 1 0.99322900 0.50600300 0.87305800 1 O O22 1 0.00677100 0.49399700 0.12694200 1 O O23 1 0.25000000 0.29229600 0.24437100 1 O O24 1 0.75000000 0.39310300 0.70828000 1 O O25 1 0.49322900 0.00600300 0.62694200 1 O O26 1 0.00168600 0.17268600 0.99311800 1 O O27 1 0.99831400 0.82731400 0.00688200 1 O O28 1 0.49322900 0.49399700 0.12694200 1 O O29 1 0.50677100 0.50600300 0.87305800 1 O O30 1 0.25000000 0.20770400 0.74437100 1 O O31 1 0.49831400 0.32731400 0.49311800 1 O O32 1 0.50168600 0.82731400 0.00688200 1 O O33 1 0.50168600 0.67268600 0.50688200 1 O O34 1 0.99831400 0.67268600 0.50688200 1 O O35 1 0.75000000 0.10689700 0.20828000 1 O O36 1 0.75000000 0.79229600 0.25562900 1 O O37 1 0.50677100 0.99399700 0.37305800 1 O O38 1 0.25000000 0.89310300 0.79172000 1 O O39 1 0.75000000 0.70770400 0.75562900 1 " 557954,mp-557954,False,0.0020198360000014404,-0.882886137125,2000,"# generated using pymatgen data_GaN5O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42006048 _cell_length_b 7.42006048 _cell_length_c 7.42006048 _cell_angle_alpha 100.26526915 _cell_angle_beta 100.26526915 _cell_angle_gamma 130.05992341 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaN5O14 _chemical_formula_sum 'Ga1 N5 O14' _cell_volume 283.44990027 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 N N1 1 0.55840200 0.56355500 0.69042300 1 N N2 1 0.43644500 0.12686800 0.99484700 1 N N3 1 0.87313200 0.86797800 0.30957700 1 N N4 1 0.13202200 0.44159800 0.00515300 1 N N5 1 0.25000000 0.75000000 0.50000000 1 O O6 1 0.09245900 0.34187100 0.83172700 1 O O7 1 0.56023100 0.10532800 0.92120500 1 O O8 1 0.89467200 0.81587700 0.45490300 1 O O9 1 0.01181500 0.88171800 0.20489900 1 O O10 1 0.73926700 0.90754100 0.24941200 1 O O11 1 0.18412300 0.63902600 0.07879500 1 O O12 1 0.11828200 0.32318100 0.13009700 1 O O13 1 0.67681900 0.80691600 0.79510100 1 O O14 1 0.36097400 0.43976900 0.54509700 1 O O15 1 0.06815700 0.56815700 0.50000000 1 O O16 1 0.19308400 0.98818500 0.86990300 1 O O17 1 0.65812900 0.48985500 0.75058800 1 O O18 1 0.51014500 0.26073300 0.16827300 1 O O19 1 0.43184300 0.93184300 0.50000000 1 " 557946,mp-557946,False,0.017592645769222592,-1.0412228034374995,2000,"# generated using pymatgen data_Cu3Se2(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17100800 _cell_length_b 8.05440646 _cell_length_c 8.67900808 _cell_angle_alpha 91.08256421 _cell_angle_beta 94.85878066 _cell_angle_gamma 91.84453925 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3Se2(ClO3)2 _chemical_formula_sum 'Cu6 Se4 Cl4 O12' _cell_volume 429.50560989 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.60569700 0.82213800 0.92482900 1 Cu Cu1 1 0.90226900 0.59712600 0.12880200 1 Cu Cu2 1 0.39430300 0.17786200 0.07517100 1 Cu Cu3 1 0.69492400 0.40290700 0.43193200 1 Cu Cu4 1 0.09773100 0.40287400 0.87119800 1 Cu Cu5 1 0.30507600 0.59709300 0.56806800 1 Se Se6 1 0.10087500 0.81838600 0.82117400 1 Se Se7 1 0.89912500 0.18161400 0.17882600 1 Se Se8 1 0.38090500 0.69755600 0.22421700 1 Se Se9 1 0.61909500 0.30244400 0.77578300 1 Cl Cl10 1 0.96571000 0.27256500 0.56658500 1 Cl Cl11 1 0.03429000 0.72743500 0.43341500 1 Cl Cl12 1 0.58747300 0.87540500 0.67521600 1 Cl Cl13 1 0.41252700 0.12459500 0.32478400 1 O O14 1 0.31337000 0.88283300 0.95564100 1 O O15 1 0.52848500 0.42814600 0.61729200 1 O O16 1 0.20826500 0.55564100 0.11996700 1 O O17 1 0.68663000 0.11716700 0.04435900 1 O O18 1 0.82216900 0.38395800 0.23152200 1 O O19 1 0.08609500 0.22179200 0.04020200 1 O O20 1 0.47151500 0.57185400 0.38270800 1 O O21 1 0.61547700 0.69074200 0.11859500 1 O O22 1 0.79173500 0.44435900 0.88003300 1 O O23 1 0.17783100 0.61604200 0.76847800 1 O O24 1 0.38452300 0.30925800 0.88140500 1 O O25 1 0.91390500 0.77820800 0.95979800 1 " 541950,mp-541950,False,0.0,-0.8849059731250009,2000,"# generated using pymatgen data_GaN5O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32411486 _cell_length_b 7.32411486 _cell_length_c 9.17075657 _cell_angle_alpha 52.29235228 _cell_angle_beta 52.29235228 _cell_angle_gamma 49.79236463 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaN5O14 _chemical_formula_sum 'Ga1 N5 O14' _cell_volume 277.44253146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00608500 0.99391500 0.00000000 1 N N1 1 0.87245100 0.45533500 0.68383200 1 N N2 1 0.54466500 0.12754900 0.31616800 1 N N3 1 0.14328600 0.58901800 0.97630300 1 N N4 1 0.41098200 0.85671400 0.02369700 1 N N5 1 0.15391300 0.84608700 0.50000000 1 O O6 1 0.98674900 0.32923500 0.81240500 1 O O7 1 0.67076500 0.01325100 0.18759500 1 O O8 1 0.74728900 0.37243000 0.71077700 1 O O9 1 0.62757000 0.25271100 0.28922300 1 O O10 1 0.90285200 0.64938700 0.54804900 1 O O11 1 0.35061300 0.09714800 0.45195100 1 O O12 1 0.07635400 0.83176800 0.85062800 1 O O13 1 0.16823200 0.92364600 0.14937200 1 O O14 1 0.13367000 0.55839800 0.13243600 1 O O15 1 0.44160200 0.86633000 0.86756400 1 O O16 1 0.20564800 0.42224300 0.93507600 1 O O17 1 0.57775700 0.79435200 0.06492400 1 O O18 1 0.33898100 0.66101900 0.50000000 1 O O19 1 0.96873500 0.03126500 0.50000000 1 " 541951,mp-541951,False,0.0,-1.04274257525,2000,"# generated using pymatgen data_Zr3P3Pd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85873000 _cell_length_b 10.08251000 _cell_length_c 16.54898300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3P3Pd4 _chemical_formula_sum 'Zr12 P12 Pd16' _cell_volume 643.84950001 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.25000000 0.02335400 0.26039600 1 Zr Zr1 1 0.75000000 0.97664600 0.73960400 1 Zr Zr2 1 0.75000000 0.52335400 0.23960400 1 Zr Zr3 1 0.25000000 0.47664600 0.76039600 1 Zr Zr4 1 0.25000000 0.88299900 0.45172000 1 Zr Zr5 1 0.75000000 0.11700100 0.54828000 1 Zr Zr6 1 0.75000000 0.38299900 0.04828000 1 Zr Zr7 1 0.25000000 0.61700100 0.95172000 1 Zr Zr8 1 0.25000000 0.58904600 0.56070800 1 Zr Zr9 1 0.75000000 0.41095400 0.43929200 1 Zr Zr10 1 0.75000000 0.08904600 0.93929200 1 Zr Zr11 1 0.25000000 0.91095400 0.06070800 1 P P12 1 0.25000000 0.18041000 0.04510800 1 P P13 1 0.75000000 0.81959000 0.95489200 1 P P14 1 0.75000000 0.68041000 0.45489200 1 P P15 1 0.25000000 0.31959000 0.54510800 1 P P16 1 0.25000000 0.53695300 0.11417800 1 P P17 1 0.75000000 0.46304700 0.88582200 1 P P18 1 0.75000000 0.03695300 0.38582200 1 P P19 1 0.25000000 0.96304700 0.61417800 1 P P20 1 0.25000000 0.38870900 0.32261400 1 P P21 1 0.75000000 0.61129100 0.67738600 1 P P22 1 0.75000000 0.88870900 0.17738600 1 P P23 1 0.25000000 0.11129100 0.82261400 1 Pd Pd24 1 0.25000000 0.31106500 0.17616400 1 Pd Pd25 1 0.75000000 0.68893500 0.82383600 1 Pd Pd26 1 0.75000000 0.81106500 0.32383600 1 Pd Pd27 1 0.25000000 0.18893500 0.67616400 1 Pd Pd28 1 0.25000000 0.73545500 0.20621700 1 Pd Pd29 1 0.75000000 0.26454500 0.79378300 1 Pd Pd30 1 0.75000000 0.23545500 0.29378300 1 Pd Pd31 1 0.25000000 0.76454500 0.70621700 1 Pd Pd32 1 0.25000000 0.61720900 0.37153100 1 Pd Pd33 1 0.75000000 0.38279100 0.62846900 1 Pd Pd34 1 0.75000000 0.11720900 0.12846900 1 Pd Pd35 1 0.25000000 0.88279100 0.87153100 1 Pd Pd36 1 0.25000000 0.18274100 0.41862600 1 Pd Pd37 1 0.75000000 0.81725900 0.58137400 1 Pd Pd38 1 0.75000000 0.68274100 0.08137400 1 Pd Pd39 1 0.25000000 0.31725900 0.91862600 1 " 541953,mp-541953,False,0.0,-1.0108146632608694,2000,"# generated using pymatgen data_Rb4Zr3Te16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.36030220 _cell_length_b 11.36030220 _cell_length_c 15.65465366 _cell_angle_alpha 83.19590096 _cell_angle_beta 83.19590096 _cell_angle_gamma 115.31020330 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Zr3Te16 _chemical_formula_sum 'Rb8 Zr6 Te32' _cell_volume 1781.05201706 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.54940900 0.25121200 0.93206200 1 Rb Rb1 1 0.74878800 0.45059100 0.56793800 1 Rb Rb2 1 0.45059100 0.74878800 0.06793800 1 Rb Rb3 1 0.25121200 0.54940900 0.43206200 1 Rb Rb4 1 0.02896300 0.75286800 0.87481600 1 Rb Rb5 1 0.24713200 0.97103700 0.62518400 1 Rb Rb6 1 0.97103700 0.24713200 0.12518400 1 Rb Rb7 1 0.75286800 0.02896300 0.37481600 1 Zr Zr8 1 0.56771200 0.79158100 0.72890300 1 Zr Zr9 1 0.20841900 0.43228800 0.77109700 1 Zr Zr10 1 0.43228800 0.20841900 0.27109700 1 Zr Zr11 1 0.79158100 0.56771200 0.22890300 1 Zr Zr12 1 0.89172300 0.10827700 0.75000000 1 Zr Zr13 1 0.10827700 0.89172300 0.25000000 1 Te Te14 1 0.75175800 0.84716700 0.86871100 1 Te Te15 1 0.15283300 0.24824200 0.63128900 1 Te Te16 1 0.24824200 0.15283300 0.13128900 1 Te Te17 1 0.84716700 0.75175800 0.36871100 1 Te Te18 1 0.80169100 0.09379200 0.93953800 1 Te Te19 1 0.90620800 0.19830900 0.56046200 1 Te Te20 1 0.19830900 0.90620800 0.06046200 1 Te Te21 1 0.09379200 0.80169100 0.43953800 1 Te Te22 1 0.08318100 0.15485200 0.87230800 1 Te Te23 1 0.84514800 0.91681900 0.62769200 1 Te Te24 1 0.91681900 0.84514800 0.12769200 1 Te Te25 1 0.15485200 0.08318100 0.37230800 1 Te Te26 1 0.35207700 0.26601900 0.74426600 1 Te Te27 1 0.73398100 0.64792300 0.75573400 1 Te Te28 1 0.64792300 0.73398100 0.25573400 1 Te Te29 1 0.26601900 0.35207700 0.24426600 1 Te Te30 1 0.62473900 0.07801200 0.71519000 1 Te Te31 1 0.92198800 0.37526100 0.78481000 1 Te Te32 1 0.37526100 0.92198800 0.28481000 1 Te Te33 1 0.07801200 0.62473900 0.21519000 1 Te Te34 1 0.40667600 0.88104600 0.83772600 1 Te Te35 1 0.11895400 0.59332400 0.66227400 1 Te Te36 1 0.59332400 0.11895400 0.16227400 1 Te Te37 1 0.88104600 0.40667600 0.33772600 1 Te Te38 1 0.42408700 0.54827700 0.87262300 1 Te Te39 1 0.45172300 0.57591300 0.62737700 1 Te Te40 1 0.57591300 0.45172300 0.12737700 1 Te Te41 1 0.54827700 0.42408700 0.37262300 1 Te Te42 1 0.17245000 0.52718500 0.93749200 1 Te Te43 1 0.47281500 0.82755000 0.56250800 1 Te Te44 1 0.82755000 0.47281500 0.06250800 1 Te Te45 1 0.52718500 0.17245000 0.43749200 1 " 541963,mp-541963,False,0.0,-0.9526641865972221,2000,"# generated using pymatgen data_Rb3(FeSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83148100 _cell_length_b 11.38354000 _cell_length_c 12.66780300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3(FeSe2)2 _chemical_formula_sum 'Rb12 Fe8 Se16' _cell_volume 1129.33434891 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.91373400 0.75000000 0.23253600 1 Rb Rb1 1 0.07117500 0.42978000 0.13633700 1 Rb Rb2 1 0.92882500 0.57022000 0.86366300 1 Rb Rb3 1 0.92882500 0.92978000 0.86366300 1 Rb Rb4 1 0.41373400 0.75000000 0.26746400 1 Rb Rb5 1 0.07117500 0.07022000 0.13633700 1 Rb Rb6 1 0.58626600 0.25000000 0.73253600 1 Rb Rb7 1 0.42882500 0.57022000 0.63633700 1 Rb Rb8 1 0.42882500 0.92978000 0.63633700 1 Rb Rb9 1 0.57117500 0.07022000 0.36366300 1 Rb Rb10 1 0.57117500 0.42978000 0.36366300 1 Rb Rb11 1 0.08626600 0.25000000 0.76746400 1 Fe Fe12 1 0.54968400 0.36685600 0.02891100 1 Fe Fe13 1 0.04968400 0.13314400 0.47108900 1 Fe Fe14 1 0.45031600 0.86685600 0.97108900 1 Fe Fe15 1 0.54968400 0.13314400 0.02891100 1 Fe Fe16 1 0.95031600 0.63314400 0.52891100 1 Fe Fe17 1 0.95031600 0.86685600 0.52891100 1 Fe Fe18 1 0.04968400 0.36685600 0.47108900 1 Fe Fe19 1 0.45031600 0.63314400 0.97108900 1 Se Se20 1 0.58644100 0.75000000 0.83794800 1 Se Se21 1 0.91355900 0.25000000 0.33794800 1 Se Se22 1 0.41355900 0.25000000 0.16205200 1 Se Se23 1 0.20808100 0.75000000 0.03231700 1 Se Se24 1 0.08644100 0.75000000 0.66205200 1 Se Se25 1 0.70808100 0.75000000 0.46768300 1 Se Se26 1 0.79191900 0.25000000 0.96768300 1 Se Se27 1 0.85304300 0.05352500 0.60594700 1 Se Se28 1 0.14695700 0.55352500 0.39405300 1 Se Se29 1 0.64695700 0.94647500 0.10594700 1 Se Se30 1 0.35304300 0.05352500 0.89405300 1 Se Se31 1 0.29191900 0.25000000 0.53231700 1 Se Se32 1 0.35304300 0.44647500 0.89405300 1 Se Se33 1 0.85304300 0.44647500 0.60594700 1 Se Se34 1 0.64695700 0.55352500 0.10594700 1 Se Se35 1 0.14695700 0.94647500 0.39405300 1 " 560459,mp-560459,False,0.0,-2.932969241625,2000,"# generated using pymatgen data_Rb3Al2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.73310471 _cell_length_b 9.73310471 _cell_length_c 8.95670400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 126.39137759 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Al2(PO4)3 _chemical_formula_sum 'Rb6 Al4 P6 O24' _cell_volume 683.02684194 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.16174800 0.93235700 0.47354300 1 Rb Rb1 1 0.06764300 0.83825200 0.97354300 1 Rb Rb2 1 0.35735200 0.35735200 0.17822700 1 Rb Rb3 1 0.93235700 0.16174800 0.47354300 1 Rb Rb4 1 0.83825200 0.06764300 0.97354300 1 Rb Rb5 1 0.64264800 0.64264800 0.67822700 1 Al Al6 1 0.17938000 0.51417100 0.81902500 1 Al Al7 1 0.48582900 0.82062000 0.31902500 1 Al Al8 1 0.82062000 0.48582900 0.31902500 1 Al Al9 1 0.51417100 0.17938000 0.81902500 1 P P10 1 0.46608500 0.87578300 0.65914800 1 P P11 1 0.76580500 0.76580500 0.25296800 1 P P12 1 0.23419500 0.23419500 0.75296800 1 P P13 1 0.53391500 0.12421700 0.15914800 1 P P14 1 0.87578300 0.46608500 0.65914800 1 P P15 1 0.12421700 0.53391500 0.15914800 1 O O16 1 0.63282800 0.77472700 0.34971500 1 O O17 1 0.65177400 0.95622300 0.68814200 1 O O18 1 0.30563600 0.64880300 0.22938800 1 O O19 1 0.14773300 0.58080600 0.98966500 1 O O20 1 0.59335900 0.01613900 0.22023800 1 O O21 1 0.01613900 0.59335900 0.22023800 1 O O22 1 0.36717200 0.22527300 0.84971500 1 O O23 1 0.30488100 0.30488100 0.59786300 1 O O24 1 0.22527300 0.36717200 0.84971500 1 O O25 1 0.77472700 0.63282800 0.34971500 1 O O26 1 0.85226700 0.41919400 0.48966500 1 O O27 1 0.69436400 0.35119700 0.72938800 1 O O28 1 0.04377700 0.34822600 0.18814200 1 O O29 1 0.06059300 0.06059300 0.75633300 1 O O30 1 0.64880300 0.30563600 0.22938800 1 O O31 1 0.69511900 0.69511900 0.09786300 1 O O32 1 0.40664100 0.98386100 0.72023800 1 O O33 1 0.93940700 0.93940700 0.25633300 1 O O34 1 0.98386100 0.40664100 0.72023800 1 O O35 1 0.58080600 0.14773300 0.98966500 1 O O36 1 0.41919400 0.85226700 0.48966500 1 O O37 1 0.95622300 0.65177400 0.68814200 1 O O38 1 0.34822600 0.04377700 0.18814200 1 O O39 1 0.35119700 0.69436400 0.72938800 1 " 541979,mp-541979,False,0.011918019404767222,-0.30853573714285737,2000,"# generated using pymatgen data_Bi9Rh2I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.89737400 _cell_length_b 8.14973000 _cell_length_c 9.24971173 _cell_angle_alpha 68.99550952 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi9Rh2I3 _chemical_formula_sum 'Bi18 Rh4 I6' _cell_volume 978.00896195 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.75000000 0.83668900 0.84398400 1 Bi Bi1 1 0.25000000 0.16331100 0.15601600 1 Bi Bi2 1 0.75000000 0.90482200 0.17326100 1 Bi Bi3 1 0.25000000 0.09517800 0.82673900 1 Bi Bi4 1 0.75000000 0.28408700 0.88627300 1 Bi Bi5 1 0.25000000 0.71591300 0.11372700 1 Bi Bi6 1 0.86501100 0.18051000 0.62651400 1 Bi Bi7 1 0.36501100 0.81949000 0.37348600 1 Bi Bi8 1 0.13498900 0.81949000 0.37348600 1 Bi Bi9 1 0.63498900 0.18051000 0.62651400 1 Bi Bi10 1 0.96220200 0.13840400 0.18601500 1 Bi Bi11 1 0.46220200 0.86159600 0.81398500 1 Bi Bi12 1 0.03779800 0.86159600 0.81398500 1 Bi Bi13 1 0.53779800 0.13840400 0.18601500 1 Bi Bi14 1 0.03271000 0.30468500 0.85262400 1 Bi Bi15 1 0.53271000 0.69531500 0.14737600 1 Bi Bi16 1 0.96729000 0.69531500 0.14737600 1 Bi Bi17 1 0.46729000 0.30468500 0.85262400 1 Rh Rh18 1 0.89958300 0.02281800 0.94511200 1 Rh Rh19 1 0.39958300 0.97718200 0.05488800 1 Rh Rh20 1 0.10041700 0.97718200 0.05488800 1 Rh Rh21 1 0.60041700 0.02281800 0.94511200 1 I I22 1 0.75000000 0.41319900 0.21319100 1 I I23 1 0.25000000 0.58680100 0.78680900 1 I I24 1 0.90147300 0.67610700 0.57366300 1 I I25 1 0.40147300 0.32389300 0.42633700 1 I I26 1 0.09852700 0.32389300 0.42633700 1 I I27 1 0.59852700 0.67610700 0.57366300 1 " 541989,mp-541989,False,0.0,-0.6001180086206901,2000,"# generated using pymatgen data_Na2CN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.55912665 _cell_length_b 3.55912665 _cell_length_c 5.58420079 _cell_angle_alpha 75.90888338 _cell_angle_beta 75.90888338 _cell_angle_gamma 89.49861417 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CN2 _chemical_formula_sum 'Na2 C1 N2' _cell_volume 66.44821360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.32540700 0.32540700 0.30942700 1 Na Na1 1 0.67459300 0.67459300 0.69057300 1 C C2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.15532300 0.15532300 0.77257000 1 N N4 1 0.84467700 0.84467700 0.22743000 1 " 641917,mp-641917,False,0.05714805899999842,-2.635992507,2000,"# generated using pymatgen data_ZnSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31241600 _cell_length_b 5.29931500 _cell_length_c 9.42866239 _cell_angle_alpha 79.48871617 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnSiO3 _chemical_formula_sum 'Zn8 Si8 O24' _cell_volume 457.49089087 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.99518100 0.97029900 0.25519200 1 Zn Zn1 1 0.49518100 0.52970100 0.74480800 1 Zn Zn2 1 0.64599900 0.97703800 0.25015200 1 Zn Zn3 1 0.85400100 0.47703800 0.25015200 1 Zn Zn4 1 0.35400100 0.02296200 0.74984800 1 Zn Zn5 1 0.50481900 0.47029900 0.25519200 1 Zn Zn6 1 0.00481900 0.02970100 0.74480800 1 Zn Zn7 1 0.14599900 0.52296200 0.74984800 1 Si Si8 1 0.83709600 0.25258300 0.95373300 1 Si Si9 1 0.83314200 0.68710100 0.55569100 1 Si Si10 1 0.33709600 0.24741700 0.04626700 1 Si Si11 1 0.16685800 0.31289900 0.44430900 1 Si Si12 1 0.66685800 0.18710100 0.55569100 1 Si Si13 1 0.16290400 0.74741700 0.04626700 1 Si Si14 1 0.33314200 0.81289900 0.44430900 1 Si Si15 1 0.66290400 0.75258300 0.95373300 1 O O16 1 0.66352700 0.69715800 0.13201500 1 O O17 1 0.29608900 0.12391100 0.39776100 1 O O18 1 0.84027600 0.74843400 0.37734200 1 O O19 1 0.50646100 0.77838000 0.87575400 1 O O20 1 0.65972400 0.24843400 0.37734200 1 O O21 1 0.00646100 0.72162000 0.12424600 1 O O22 1 0.16352700 0.80284200 0.86798500 1 O O23 1 0.26129000 0.49200800 0.10323300 1 O O24 1 0.73871000 0.50799200 0.89676700 1 O O25 1 0.49353900 0.22162000 0.12424600 1 O O26 1 0.02189500 0.24682400 0.36212300 1 O O27 1 0.79608900 0.37608900 0.60223900 1 O O28 1 0.70391100 0.87608900 0.60223900 1 O O29 1 0.97810500 0.75317600 0.63787700 1 O O30 1 0.76129000 0.00799200 0.89676700 1 O O31 1 0.34027600 0.75156600 0.62265800 1 O O32 1 0.47810500 0.74682400 0.36212300 1 O O33 1 0.15972400 0.25156600 0.62265800 1 O O34 1 0.83647300 0.19715800 0.13201500 1 O O35 1 0.23871000 0.99200800 0.10323300 1 O O36 1 0.52189500 0.25317600 0.63787700 1 O O37 1 0.99353900 0.27838000 0.87575400 1 O O38 1 0.33647300 0.30284200 0.86798500 1 O O39 1 0.20391100 0.62391100 0.39776100 1 " 557915,mp-557915,False,0.007300993333326566,-3.1134996055555564,2000,"# generated using pymatgen data_AlPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.79361209 _cell_length_b 8.79361209 _cell_length_c 13.86345321 _cell_angle_alpha 88.72510049 _cell_angle_beta 88.72510049 _cell_angle_gamma 34.76434931 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPO4 _chemical_formula_sum 'Al6 P6 O24' _cell_volume 611.10677757 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.59966200 0.49687200 0.76923400 1 Al Al1 1 0.90196900 0.76121300 0.91499000 1 Al Al2 1 0.23878700 0.09803100 0.08501000 1 Al Al3 1 0.50312800 0.40033800 0.23076600 1 Al Al4 1 0.26360600 0.03369200 0.46118200 1 Al Al5 1 0.96630800 0.73639400 0.53881800 1 P P6 1 0.71696700 0.57436900 0.96040300 1 P P7 1 0.77861100 0.54998900 0.58683400 1 P P8 1 0.99721800 0.89367200 0.73303900 1 P P9 1 0.10632800 0.00278200 0.26696100 1 P P10 1 0.42563100 0.28303300 0.03959700 1 P P11 1 0.45001100 0.22138900 0.41316600 1 O O12 1 0.80221800 0.24926700 0.25423700 1 O O13 1 0.71306800 0.54668900 0.68937900 1 O O14 1 0.25113200 0.77280200 0.75940500 1 O O15 1 0.68749600 0.47276100 0.88665000 1 O O16 1 0.22823700 0.02926500 0.20198600 1 O O17 1 0.17574900 0.55488700 0.99114300 1 O O18 1 0.97073500 0.77176300 0.79801400 1 O O19 1 0.16819300 0.98566800 0.37264700 1 O O20 1 0.34415400 0.14447600 0.40797700 1 O O21 1 0.45331100 0.28693200 0.31062100 1 O O22 1 0.52723900 0.31250400 0.11335000 1 O O23 1 0.53682000 0.72888500 0.52066500 1 O O24 1 0.01096900 0.26500900 0.54694000 1 O O25 1 0.44511300 0.82425100 0.00885700 1 O O26 1 0.27111500 0.46318000 0.47933500 1 O O27 1 0.75073300 0.19778200 0.74576300 1 O O28 1 0.73499100 0.98903100 0.45306000 1 O O29 1 0.91636600 0.35966700 0.03818600 1 O O30 1 0.81584200 0.63949300 0.90826300 1 O O31 1 0.64033300 0.08363400 0.96181400 1 O O32 1 0.22719700 0.74886800 0.24059500 1 O O33 1 0.85552400 0.65584600 0.59202300 1 O O34 1 0.36050700 0.18415800 0.09173700 1 O O35 1 0.01433200 0.83180700 0.62735300 1 " 541990,mp-541990,False,0.0,-2.817646162438109,2000,"# generated using pymatgen data_SrMn2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97917400 _cell_length_b 9.20950755 _cell_length_c 9.22195536 _cell_angle_alpha 69.06094072 _cell_angle_beta 89.35392387 _cell_angle_gamma 89.68009535 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMn2(PO4)2 _chemical_formula_sum 'Sr4 Mn8 P8 O32' _cell_volume 712.19081861 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25676300 0.79780800 0.19151100 1 Sr Sr1 1 0.74323700 0.20219200 0.80848900 1 Sr Sr2 1 0.24961800 0.38820800 0.60913400 1 Sr Sr3 1 0.75038200 0.61179200 0.39086600 1 Mn Mn4 1 0.07146300 0.99259100 0.75215500 1 Mn Mn5 1 0.92853700 0.00740900 0.24784500 1 Mn Mn6 1 0.23834400 0.62667100 0.87653800 1 Mn Mn7 1 0.76165600 0.37332900 0.12346200 1 Mn Mn8 1 0.61012000 0.74515900 0.98269200 1 Mn Mn9 1 0.38988000 0.25484100 0.01730800 1 Mn Mn10 1 0.71605700 0.89401700 0.61085500 1 Mn Mn11 1 0.28394300 0.10598300 0.38914500 1 P P12 1 0.07071800 0.78084900 0.53029400 1 P P13 1 0.92928200 0.21915100 0.46970600 1 P P14 1 0.06163700 0.25503700 0.94607200 1 P P15 1 0.93836300 0.74496300 0.05392800 1 P P16 1 0.42656300 0.46880600 0.22485600 1 P P17 1 0.57343700 0.53119400 0.77514400 1 P P18 1 0.41949000 0.04448800 0.76601400 1 P P19 1 0.58051000 0.95551200 0.23398600 1 O O20 1 0.10851900 0.62395600 0.52112100 1 O O21 1 0.89148100 0.37604400 0.47887900 1 O O22 1 0.90119800 0.82040300 0.49652700 1 O O23 1 0.09880200 0.17959700 0.50347300 1 O O24 1 0.11220400 0.79189500 0.68954000 1 O O25 1 0.88779600 0.20810500 0.31046000 1 O O26 1 0.84443900 0.08855100 0.60422400 1 O O27 1 0.15556100 0.91144900 0.39577600 1 O O28 1 0.09204800 0.67989000 0.03232100 1 O O29 1 0.90795200 0.32011000 0.96767900 1 O O30 1 0.10982600 0.11524900 0.09063100 1 O O31 1 0.89017400 0.88475100 0.90936900 1 O O32 1 0.04885200 0.20410100 0.80235100 1 O O33 1 0.95114800 0.79589900 0.19764900 1 O O34 1 0.18673800 0.38123600 0.90771600 1 O O35 1 0.81326200 0.61876400 0.09228400 1 O O36 1 0.35289900 0.52469700 0.34687000 1 O O37 1 0.64710100 0.47530300 0.65313000 1 O O38 1 0.40641900 0.56660800 0.74014100 1 O O39 1 0.59358100 0.43339200 0.25985900 1 O O40 1 0.65495900 0.67687200 0.78432500 1 O O41 1 0.34504100 0.32312800 0.21567500 1 O O42 1 0.40942600 0.60462000 0.06108800 1 O O43 1 0.59057400 0.39538000 0.93891200 1 O O44 1 0.38799700 0.10951600 0.59048700 1 O O45 1 0.61200300 0.89048400 0.40951300 1 O O46 1 0.57637900 0.96359900 0.79414100 1 O O47 1 0.42362100 0.03640100 0.20585900 1 O O48 1 0.29680800 0.93059200 0.86078100 1 O O49 1 0.70319200 0.06940800 0.13921900 1 O O50 1 0.56873200 0.81348800 0.17963200 1 O O51 1 0.43126800 0.18651200 0.82036800 1 " 753955,mp-753955,False,0.07822596187500075,-1.5354620149666667,2000,"# generated using pymatgen data_K3H8RhC4(ClO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34788201 _cell_length_b 8.34788201 _cell_length_c 6.44823289 _cell_angle_alpha 71.67254182 _cell_angle_beta 71.67254182 _cell_angle_gamma 91.80278914 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3H8RhC4(ClO6)2 _chemical_formula_sum 'K3 H8 Rh1 C4 Cl2 O12' _cell_volume 400.66957358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 K K1 1 0.76921400 0.23078600 0.50000000 1 K K2 1 0.23078600 0.76921400 0.50000000 1 H H3 1 0.87306100 0.54561100 0.97847200 1 H H4 1 0.54561100 0.87306100 0.97847200 1 H H5 1 0.37717300 0.86973200 0.92346300 1 H H6 1 0.86973200 0.37717300 0.92346300 1 H H7 1 0.62282700 0.13026800 0.07653700 1 H H8 1 0.13026800 0.62282700 0.07653700 1 H H9 1 0.45438900 0.12693900 0.02152800 1 H H10 1 0.12693900 0.45438900 0.02152800 1 Rh Rh11 1 0.00000000 0.00000000 0.00000000 1 C C12 1 0.70277900 0.83176200 0.39229100 1 C C13 1 0.83176200 0.70277900 0.39229100 1 C C14 1 0.29722100 0.16823800 0.60770900 1 C C15 1 0.16823800 0.29722100 0.60770900 1 Cl Cl16 1 0.86140300 0.86140300 0.82067400 1 Cl Cl17 1 0.13859700 0.13859700 0.17932600 1 O O18 1 0.57299400 0.18183000 0.95556700 1 O O19 1 0.18183000 0.57299400 0.95556700 1 O O20 1 0.78727600 0.55487200 0.53226800 1 O O21 1 0.55487200 0.78727600 0.53226800 1 O O22 1 0.76263900 0.98515900 0.24003800 1 O O23 1 0.98515900 0.76263900 0.24003800 1 O O24 1 0.23736100 0.01484100 0.75996200 1 O O25 1 0.01484100 0.23736100 0.75996200 1 O O26 1 0.44512800 0.21272400 0.46773200 1 O O27 1 0.21272400 0.44512800 0.46773200 1 O O28 1 0.81817000 0.42700600 0.04443300 1 O O29 1 0.42700600 0.81817000 0.04443300 1 " 753954,mp-753954,False,0.02820838722222252,-1.2283342877777774,2000,"# generated using pymatgen data_CdCuH8(ClO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88422300 _cell_length_b 7.26010117 _cell_length_c 8.80244247 _cell_angle_alpha 87.42249707 _cell_angle_beta 82.39924657 _cell_angle_gamma 75.35890240 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCuH8(ClO)4 _chemical_formula_sum 'Cd1 Cu1 H8 Cl4 O4' _cell_volume 238.03977193 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.50000000 1 Cu Cu1 1 0.50000000 0.00000000 0.00000000 1 H H2 1 0.16681200 0.32591500 0.11199700 1 H H3 1 0.19261600 0.43562600 0.70194700 1 H H4 1 0.34439000 0.34909600 0.94167700 1 H H5 1 0.39165500 0.57308000 0.76282200 1 H H6 1 0.60834500 0.42692000 0.23717800 1 H H7 1 0.65561000 0.65090400 0.05832300 1 H H8 1 0.80738400 0.56437400 0.29805300 1 H H9 1 0.83318800 0.67408500 0.88800300 1 Cl Cl10 1 0.06666800 0.94951500 0.19422700 1 Cl Cl11 1 0.37966200 0.25645100 0.47398500 1 Cl Cl12 1 0.62033800 0.74354900 0.52601500 1 Cl Cl13 1 0.93333200 0.05048500 0.80577300 1 O O14 1 0.38546800 0.27477500 0.03906000 1 O O15 1 0.20929600 0.50085300 0.79542800 1 O O16 1 0.79070400 0.49914700 0.20457200 1 O O17 1 0.61453200 0.72522500 0.96094000 1 " 569174,mp-569174,False,0.02485134124999444,-0.20325229979166703,2000,"# generated using pymatgen data_Li2MgSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.98581539 _cell_length_b 8.98581539 _cell_length_c 8.98581539 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgSi _chemical_formula_sum 'Li16 Mg8 Si8' _cell_volume 513.04738536 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.87437700 0.87437700 0.87437700 1 Li Li1 1 0.37687000 0.87437700 0.87437700 1 Li Li2 1 0.25000000 0.25000000 0.25000000 1 Li Li3 1 0.87437700 0.87437700 0.37687000 1 Li Li4 1 0.62313000 0.12562300 0.12562300 1 Li Li5 1 0.21903500 0.21903500 0.78096500 1 Li Li6 1 0.12562300 0.12562300 0.12562300 1 Li Li7 1 0.21903500 0.78096500 0.78096500 1 Li Li8 1 0.78096500 0.21903500 0.21903500 1 Li Li9 1 0.12562300 0.12562300 0.62313000 1 Li Li10 1 0.78096500 0.21903500 0.78096500 1 Li Li11 1 0.21903500 0.78096500 0.21903500 1 Li Li12 1 0.75000000 0.75000000 0.75000000 1 Li Li13 1 0.78096500 0.78096500 0.21903500 1 Li Li14 1 0.12562300 0.62313000 0.12562300 1 Li Li15 1 0.87437700 0.37687000 0.87437700 1 Mg Mg16 1 0.37426600 0.37426600 0.37426600 1 Mg Mg17 1 0.62573400 0.12279700 0.62573400 1 Mg Mg18 1 0.62573400 0.62573400 0.12279700 1 Mg Mg19 1 0.62573400 0.62573400 0.62573400 1 Mg Mg20 1 0.37426600 0.37426600 0.87720300 1 Mg Mg21 1 0.87720300 0.37426600 0.37426600 1 Mg Mg22 1 0.37426600 0.87720300 0.37426600 1 Mg Mg23 1 0.12279700 0.62573400 0.62573400 1 Si Si24 1 0.50000000 0.50000000 0.00000000 1 Si Si25 1 0.00000000 0.50000000 0.50000000 1 Si Si26 1 0.50000000 0.50000000 0.50000000 1 Si Si27 1 0.00000000 0.00000000 0.00000000 1 Si Si28 1 0.00000000 0.50000000 0.00000000 1 Si Si29 1 0.50000000 0.00000000 0.50000000 1 Si Si30 1 0.50000000 0.00000000 0.00000000 1 Si Si31 1 0.00000000 0.00000000 0.50000000 1 " 758103,mp-758103,False,0.0,-2.1840366294696967,2000,"# generated using pymatgen data_YH2(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53852374 _cell_length_b 8.53852374 _cell_length_c 9.62255300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 125.29702254 _symmetry_Int_Tables_number 1 _chemical_formula_structural YH2(CO3)2 _chemical_formula_sum 'Y4 H8 C8 O24' _cell_volume 572.57878480 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.70659000 0.29341000 0.25000000 1 Y Y1 1 0.70696500 0.29303500 0.75000000 1 Y Y2 1 0.29341000 0.70659000 0.75000000 1 Y Y3 1 0.29303500 0.70696500 0.25000000 1 H H4 1 0.20605800 0.00284100 0.25851100 1 H H5 1 0.79394200 0.99715900 0.75851100 1 H H6 1 0.79617500 0.99955600 0.23177100 1 H H7 1 0.00044400 0.20382500 0.26822900 1 H H8 1 0.00284100 0.20605800 0.74148900 1 H H9 1 0.99715900 0.79394200 0.24148900 1 H H10 1 0.99955600 0.79617500 0.76822900 1 H H11 1 0.20382500 0.00044400 0.73177100 1 C C12 1 0.40124500 0.40186300 0.74028200 1 C C13 1 0.59813700 0.59875500 0.75971800 1 C C14 1 0.40186300 0.40124500 0.25971800 1 C C15 1 0.59875500 0.59813700 0.24028200 1 C C16 1 0.53351400 0.08293200 0.00039600 1 C C17 1 0.91706800 0.46648600 0.49960400 1 C C18 1 0.08293200 0.53351400 0.99960400 1 C C19 1 0.46648600 0.91706800 0.50039600 1 O O20 1 0.50393100 0.00154800 0.38182900 1 O O21 1 0.50543200 0.00011100 0.61955700 1 O O22 1 0.40290900 0.25368300 0.25934500 1 O O23 1 0.40434500 0.25599100 0.72548500 1 O O24 1 0.62766300 0.26962400 0.99953500 1 O O25 1 0.86219000 0.13781000 0.25000000 1 O O26 1 0.86242400 0.13757600 0.75000000 1 O O27 1 0.73037600 0.37233700 0.50046500 1 O O28 1 0.74400900 0.59565500 0.77451500 1 O O29 1 0.74631700 0.59709100 0.24065500 1 O O30 1 0.99845200 0.49606900 0.11817100 1 O O31 1 0.99988900 0.49456800 0.88044300 1 O O32 1 0.00154800 0.50393100 0.61817100 1 O O33 1 0.00011100 0.50543200 0.38044300 1 O O34 1 0.25368300 0.40290900 0.74065500 1 O O35 1 0.25599100 0.40434500 0.27451500 1 O O36 1 0.26962400 0.62766300 0.00046500 1 O O37 1 0.13757600 0.86242400 0.25000000 1 O O38 1 0.13781000 0.86219000 0.75000000 1 O O39 1 0.37233700 0.73037600 0.49953500 1 O O40 1 0.59565500 0.74400900 0.22548500 1 O O41 1 0.59709100 0.74631700 0.75934500 1 O O42 1 0.49456800 0.99988900 0.11955700 1 O O43 1 0.49606900 0.99845200 0.88182900 1 " 558030,mp-558030,False,0.026904535735120305,-1.6032497948333333,2000,"# generated using pymatgen data_KMo2Cl7O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26127597 _cell_length_b 8.26127597 _cell_length_c 10.68755167 _cell_angle_alpha 77.10769197 _cell_angle_beta 77.10769197 _cell_angle_gamma 92.79073600 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMo2Cl7O2 _chemical_formula_sum 'K2 Mo4 Cl14 O4' _cell_volume 689.36794060 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.40917700 0.59082300 0.25000000 1 K K1 1 0.59082300 0.40917700 0.75000000 1 Mo Mo2 1 0.64565100 0.13039500 0.16231800 1 Mo Mo3 1 0.35434900 0.86960500 0.83768200 1 Mo Mo4 1 0.86960500 0.35434900 0.33768200 1 Mo Mo5 1 0.13039500 0.64565100 0.66231800 1 Cl Cl6 1 0.46217300 0.79446700 0.62832400 1 Cl Cl7 1 0.80614500 0.16610400 0.94538900 1 Cl Cl8 1 0.90317400 0.09682600 0.25000000 1 Cl Cl9 1 0.26105900 0.42976300 0.58160300 1 Cl Cl10 1 0.73894100 0.57023700 0.41839700 1 Cl Cl11 1 0.09682600 0.90317400 0.75000000 1 Cl Cl12 1 0.20553300 0.53782700 0.87167600 1 Cl Cl13 1 0.83389600 0.19385500 0.55461100 1 Cl Cl14 1 0.57023700 0.73894100 0.91839700 1 Cl Cl15 1 0.53782700 0.20553300 0.37167600 1 Cl Cl16 1 0.19385500 0.83389600 0.05461100 1 Cl Cl17 1 0.42976300 0.26105900 0.08160300 1 Cl Cl18 1 0.79446700 0.46217300 0.12832400 1 Cl Cl19 1 0.16610400 0.80614500 0.44538900 1 O O20 1 0.42635200 0.07561700 0.79467700 1 O O21 1 0.92438300 0.57364800 0.70532300 1 O O22 1 0.57364800 0.92438300 0.20532300 1 O O23 1 0.07561700 0.42635200 0.29467700 1 " 758109,mp-758109,False,0.016240038605735307,-2.044327830899646,2000,"# generated using pymatgen data_Mn2PH2CO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59415300 _cell_length_b 10.17523100 _cell_length_c 10.34499045 _cell_angle_alpha 63.51192578 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2PH2CO7 _chemical_formula_sum 'Mn8 P4 H8 C4 O28' _cell_volume 621.25462165 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.14631800 0.02575300 0.11635100 1 Mn Mn1 1 0.35368200 0.52575300 0.11635100 1 Mn Mn2 1 0.97371400 0.26707300 0.23453100 1 Mn Mn3 1 0.52628600 0.76707300 0.23453100 1 Mn Mn4 1 0.47371400 0.23292700 0.76546900 1 Mn Mn5 1 0.02628600 0.73292700 0.76546900 1 Mn Mn6 1 0.64631800 0.47424700 0.88364900 1 Mn Mn7 1 0.85368200 0.97424700 0.88364900 1 P P8 1 0.65131900 0.10543700 0.10184500 1 P P9 1 0.84868100 0.60543700 0.10184500 1 P P10 1 0.15131900 0.39456300 0.89815500 1 P P11 1 0.34868100 0.89456300 0.89815500 1 H H12 1 0.45553100 0.22147200 0.26551000 1 H H13 1 0.37843300 0.27822400 0.37805000 1 H H14 1 0.04446900 0.72147200 0.26551000 1 H H15 1 0.12156700 0.77822400 0.37805000 1 H H16 1 0.87843300 0.22177600 0.62195000 1 H H17 1 0.95553100 0.27852800 0.73449000 1 H H18 1 0.62156700 0.72177600 0.62195000 1 H H19 1 0.54446900 0.77852800 0.73449000 1 C C20 1 0.95402600 0.04150400 0.54052100 1 C C21 1 0.45402600 0.45849600 0.45947900 1 C C22 1 0.54597400 0.54150400 0.54052100 1 C C23 1 0.04597400 0.95849600 0.45947900 1 O O24 1 0.82690300 0.01457800 0.07814300 1 O O25 1 0.09884900 0.26142800 0.04497000 1 O O26 1 0.70079400 0.16194700 0.21373200 1 O O27 1 0.67309700 0.51457800 0.07814300 1 O O28 1 0.09047400 0.03683300 0.32807100 1 O O29 1 0.03333700 0.49738200 0.15656700 1 O O30 1 0.40115100 0.76142800 0.04497000 1 O O31 1 0.34930600 0.28165900 0.28226500 1 O O32 1 0.79920600 0.66194700 0.21373200 1 O O33 1 0.93041500 0.17936900 0.47177600 1 O O34 1 0.40952600 0.53683300 0.32807100 1 O O35 1 0.46666300 0.99738200 0.15656700 1 O O36 1 0.15069400 0.78165900 0.28226500 1 O O37 1 0.43041500 0.32063100 0.52822400 1 O O38 1 0.56958500 0.67936900 0.47177600 1 O O39 1 0.84930600 0.21834100 0.71773500 1 O O40 1 0.53333700 0.00261800 0.84343300 1 O O41 1 0.59047400 0.46316700 0.67192900 1 O O42 1 0.06958500 0.82063100 0.52822400 1 O O43 1 0.20079400 0.33805300 0.78626800 1 O O44 1 0.65069400 0.71834100 0.71773500 1 O O45 1 0.59884900 0.23857200 0.95503000 1 O O46 1 0.96666300 0.50261800 0.84343300 1 O O47 1 0.90952600 0.96316700 0.67192900 1 O O48 1 0.32690300 0.48542200 0.92185700 1 O O49 1 0.29920600 0.83805300 0.78626800 1 O O50 1 0.90115100 0.73857200 0.95503000 1 O O51 1 0.17309700 0.98542200 0.92185700 1 " 570499,mp-570499,False,0.0,-1.5131476125641017,2000,"# generated using pymatgen data_La5(BN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54872486 _cell_length_b 6.54872486 _cell_length_c 9.06257191 _cell_angle_alpha 75.04664355 _cell_angle_beta 75.04664355 _cell_angle_gamma 32.87560450 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5(BN3)2 _chemical_formula_sum 'La5 B2 N6' _cell_volume 203.19088917 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.62470200 0.62470200 0.62529100 1 La La1 1 0.30828300 0.30828300 0.81896400 1 La La2 1 0.00000000 0.00000000 0.00000000 1 La La3 1 0.69171700 0.69171700 0.18103600 1 La La4 1 0.37529800 0.37529800 0.37470900 1 B B5 1 0.05480000 0.05480000 0.41078500 1 B B6 1 0.94520000 0.94520000 0.58921500 1 N N7 1 0.02563400 0.02563400 0.26331100 1 N N8 1 0.34387600 0.34387600 0.07799200 1 N N9 1 0.82863000 0.82863000 0.58318800 1 N N10 1 0.97436600 0.97436600 0.73668900 1 N N11 1 0.65612400 0.65612400 0.92200800 1 N N12 1 0.17137000 0.17137000 0.41681200 1 " 637255,mp-637255,False,0.0,-0.3079682393333343,2000,"# generated using pymatgen data_Ti2Sn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.48788348 _cell_length_b 10.48788348 _cell_length_c 7.05846000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.80235218 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Sn3 _chemical_formula_sum 'Ti8 Sn12' _cell_volume 425.10155135 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.08080600 0.91919400 0.95194700 1 Ti Ti1 1 0.58669800 0.91330200 0.75000000 1 Ti Ti2 1 0.91330200 0.58669800 0.25000000 1 Ti Ti3 1 0.41330200 0.08669800 0.25000000 1 Ti Ti4 1 0.58080600 0.41919400 0.54805300 1 Ti Ti5 1 0.08669800 0.41330200 0.75000000 1 Ti Ti6 1 0.91919400 0.08080600 0.04805300 1 Ti Ti7 1 0.41919400 0.58080600 0.45194700 1 Sn Sn8 1 0.22460500 0.77539500 0.92705100 1 Sn Sn9 1 0.87797100 0.12202900 0.42595400 1 Sn Sn10 1 0.72460500 0.27539500 0.57294900 1 Sn Sn11 1 0.27539500 0.72460500 0.42705100 1 Sn Sn12 1 0.77069500 0.72930500 0.25000000 1 Sn Sn13 1 0.12202900 0.87797100 0.57404600 1 Sn Sn14 1 0.37797100 0.62202900 0.07404600 1 Sn Sn15 1 0.72930500 0.77069500 0.75000000 1 Sn Sn16 1 0.77539500 0.22460500 0.07294900 1 Sn Sn17 1 0.27069500 0.22930500 0.25000000 1 Sn Sn18 1 0.22930500 0.27069500 0.75000000 1 Sn Sn19 1 0.62202900 0.37797100 0.92595400 1 " 22551,mp-22551,False,0.0,-2.768456842444445,2000,"# generated using pymatgen data_UP2(PbO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72315500 _cell_length_b 6.97257445 _cell_length_c 10.63265977 _cell_angle_alpha 86.21922477 _cell_angle_beta 78.12917978 _cell_angle_gamma 81.47758385 _symmetry_Int_Tables_number 1 _chemical_formula_structural UP2(PbO5)2 _chemical_formula_sum 'U2 P4 Pb4 O20' _cell_volume 482.06520869 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.88545500 0.61600300 0.83982200 1 U U1 1 0.11454500 0.38399700 0.16017800 1 P P2 1 0.72299900 0.81604000 0.55161100 1 P P3 1 0.27700100 0.18396000 0.44838900 1 P P4 1 0.36678300 0.53178600 0.82051700 1 P P5 1 0.63321700 0.46821400 0.17948300 1 Pb Pb6 1 0.26196300 0.05155000 0.77120100 1 Pb Pb7 1 0.73803700 0.94845000 0.22879900 1 Pb Pb8 1 0.72280500 0.29759600 0.55073500 1 Pb Pb9 1 0.27719500 0.70240400 0.44926500 1 O O10 1 0.84167200 0.90927900 0.42710300 1 O O11 1 0.15832800 0.09072100 0.57289700 1 O O12 1 0.53721900 0.63607700 0.85146100 1 O O13 1 0.46278100 0.36392300 0.14853900 1 O O14 1 0.85577200 0.86292400 0.89433400 1 O O15 1 0.14422800 0.13707600 0.10566600 1 O O16 1 0.79850900 0.50416300 0.05578900 1 O O17 1 0.20149100 0.49583700 0.94421100 1 O O18 1 0.45463300 0.33814300 0.75548600 1 O O19 1 0.54536700 0.66185700 0.24451400 1 O O20 1 0.41087200 0.01664000 0.36718500 1 O O21 1 0.58912800 0.98336000 0.63281500 1 O O22 1 0.59445500 0.66372900 0.52232300 1 O O23 1 0.40554500 0.33627100 0.47767700 1 O O24 1 0.06977200 0.63531600 0.21217000 1 O O25 1 0.93022800 0.36468400 0.78783000 1 O O26 1 0.76659600 0.32920300 0.26170900 1 O O27 1 0.23340400 0.67079700 0.73829100 1 O O28 1 0.11757200 0.29420200 0.37162400 1 O O29 1 0.88242800 0.70579800 0.62837600 1 " 570277,mp-570277,False,0.06696400280797299,-1.5336080499999998,2000,"# generated using pymatgen data_Tb8CrTe13Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.46663198 _cell_length_b 13.46663198 _cell_length_c 23.83521900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 162.06542531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb8CrTe13Cl _chemical_formula_sum 'Tb16 Cr2 Te26 Cl2' _cell_volume 1331.03737899 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.39255600 0.60744400 0.61544300 1 Tb Tb1 1 0.22458800 0.77541200 0.59498700 1 Tb Tb2 1 0.35220500 0.64779500 0.28244300 1 Tb Tb3 1 0.77541200 0.22458800 0.09498700 1 Tb Tb4 1 0.48223800 0.51776200 0.77771800 1 Tb Tb5 1 0.94058000 0.05942000 0.10269100 1 Tb Tb6 1 0.51776200 0.48223800 0.27771800 1 Tb Tb7 1 0.19332400 0.80667600 0.26826500 1 Tb Tb8 1 0.44773200 0.55226800 0.44366100 1 Tb Tb9 1 0.05942000 0.94058000 0.60269100 1 Tb Tb10 1 0.55226800 0.44773200 0.94366100 1 Tb Tb11 1 0.86798800 0.13201200 0.93506800 1 Tb Tb12 1 0.60744400 0.39255600 0.11544300 1 Tb Tb13 1 0.13201200 0.86798800 0.43506800 1 Tb Tb14 1 0.64779500 0.35220500 0.78244300 1 Tb Tb15 1 0.80667600 0.19332400 0.76826500 1 Cr Cr16 1 0.79118200 0.20881800 0.44101400 1 Cr Cr17 1 0.20881800 0.79118200 0.94101400 1 Te Te18 1 0.87710600 0.12289400 0.38052300 1 Te Te19 1 0.93394000 0.06606000 0.24004300 1 Te Te20 1 0.05018100 0.94981900 0.04124000 1 Te Te21 1 0.19570500 0.80429500 0.13544600 1 Te Te22 1 0.29756900 0.70243100 0.99790300 1 Te Te23 1 0.67338700 0.32661300 0.00453600 1 Te Te24 1 0.36981900 0.63018100 0.83660500 1 Te Te25 1 0.70243100 0.29756900 0.49790300 1 Te Te26 1 0.98137100 0.01862900 0.87871000 1 Te Te27 1 0.35642400 0.64357600 0.14181600 1 Te Te28 1 0.80429500 0.19570500 0.63544600 1 Te Te29 1 0.64357600 0.35642400 0.64181600 1 Te Te30 1 0.94981900 0.05018100 0.54124000 1 Te Te31 1 0.06606000 0.93394000 0.74004300 1 Te Te32 1 0.25628600 0.74371400 0.37671800 1 Te Te33 1 0.74371400 0.25628600 0.87671800 1 Te Te34 1 0.22535500 0.77464500 0.73442700 1 Te Te35 1 0.32661300 0.67338700 0.50453600 1 Te Te36 1 0.43817700 0.56182300 0.99996100 1 Te Te37 1 0.08621100 0.91378900 0.21501200 1 Te Te38 1 0.91378900 0.08621100 0.71501200 1 Te Te39 1 0.56182300 0.43817700 0.49996100 1 Te Te40 1 0.12289400 0.87710600 0.88052300 1 Te Te41 1 0.77464500 0.22535500 0.23442700 1 Te Te42 1 0.63018100 0.36981900 0.33660500 1 Te Te43 1 0.01862900 0.98137100 0.37871000 1 Cl Cl44 1 0.49950400 0.50049600 0.14648100 1 Cl Cl45 1 0.50049600 0.49950400 0.64648100 1 " 782002,mp-782002,False,0.07322204717919067,-1.4744488605749995,2000,"# generated using pymatgen data_SmH8S3N3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88543100 _cell_length_b 9.52340710 _cell_length_c 9.61747790 _cell_angle_alpha 67.57314189 _cell_angle_beta 81.72745608 _cell_angle_gamma 74.50078572 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmH8S3N3O10 _chemical_formula_sum 'Sm2 H16 S6 N6 O20' _cell_volume 561.12499929 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.87065000 0.92169600 0.81606600 1 Sm Sm1 1 0.12935000 0.07830400 0.18393400 1 H H2 1 0.98668800 0.61901600 0.27589400 1 H H3 1 0.84630700 0.58716700 0.87341700 1 H H4 1 0.79619600 0.51262700 0.68122600 1 H H5 1 0.66275900 0.64282900 0.97887300 1 H H6 1 0.62007600 0.75159300 0.44880900 1 H H7 1 0.60974000 0.67791800 0.31714600 1 H H8 1 0.45715500 0.62190400 0.72891700 1 H H9 1 0.41770400 0.81355600 0.69247100 1 H H10 1 0.58229600 0.18644400 0.30752900 1 H H11 1 0.54284500 0.37809600 0.27108300 1 H H12 1 0.39026000 0.32208200 0.68285400 1 H H13 1 0.37992400 0.24840700 0.55119100 1 H H14 1 0.33724100 0.35717100 0.02112700 1 H H15 1 0.20380400 0.48737300 0.31877400 1 H H16 1 0.15369300 0.41283300 0.12658300 1 H H17 1 0.01331200 0.38098400 0.72410600 1 S S18 1 0.69177000 0.91014100 0.21550100 1 S S19 1 0.75220800 0.30938800 0.88579800 1 S S20 1 0.78055800 0.24225500 0.43702500 1 S S21 1 0.21944200 0.75774500 0.56297500 1 S S22 1 0.24779200 0.69061200 0.11420200 1 S S23 1 0.30823000 0.08985900 0.78449900 1 N N24 1 0.88326500 0.43549300 0.76850600 1 N N25 1 0.68412700 0.74055400 0.34806600 1 N N26 1 0.43129600 0.73094200 0.64517900 1 N N27 1 0.56870400 0.26905800 0.35482100 1 N N28 1 0.31587300 0.25944600 0.65193400 1 N N29 1 0.11673500 0.56450700 0.23149400 1 O O30 1 0.82967800 0.96908400 0.27054100 1 O O31 1 0.76923700 0.67641900 0.90216500 1 O O32 1 0.95552600 0.22788500 0.32914400 1 O O33 1 0.77033300 0.87039800 0.08144000 1 O O34 1 0.50657300 0.97840300 0.80799700 1 O O35 1 0.75290800 0.37835400 0.47701400 1 O O36 1 0.77880800 0.17533000 0.83837500 1 O O37 1 0.83440500 0.26080200 0.03408300 1 O O38 1 0.78978600 0.09290800 0.56409300 1 O O39 1 0.54339900 0.40235000 0.87617900 1 O O40 1 0.45660100 0.59765000 0.12382100 1 O O41 1 0.21021400 0.90709200 0.43590700 1 O O42 1 0.16559500 0.73919800 0.96591700 1 O O43 1 0.22119200 0.82467000 0.16162500 1 O O44 1 0.24709200 0.62164600 0.52298600 1 O O45 1 0.49342700 0.02159700 0.19200300 1 O O46 1 0.22966700 0.12960200 0.91856000 1 O O47 1 0.04447400 0.77211500 0.67085600 1 O O48 1 0.23076300 0.32358100 0.09783500 1 O O49 1 0.17032200 0.03091600 0.72945900 1 " 570258,mp-570258,False,0.011786455694444697,-1.2803636188888892,2000,"# generated using pymatgen data_Ca3(AlN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74038474 _cell_length_b 6.74038474 _cell_length_c 5.53712348 _cell_angle_alpha 88.39479986 _cell_angle_beta 88.39479986 _cell_angle_gamma 75.89123670 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3(AlN2)2 _chemical_formula_sum 'Ca6 Al4 N8' _cell_volume 243.82439245 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.74641000 0.02162400 0.54478200 1 Ca Ca1 1 0.25359000 0.97837600 0.45521800 1 Ca Ca2 1 0.39933700 0.60066300 0.75000000 1 Ca Ca3 1 0.60066300 0.39933700 0.25000000 1 Ca Ca4 1 0.02162400 0.74641000 0.04478200 1 Ca Ca5 1 0.97837600 0.25359000 0.95521800 1 Al Al6 1 0.41450000 0.17671500 0.91219800 1 Al Al7 1 0.58550000 0.82328500 0.08780200 1 Al Al8 1 0.82328500 0.58550000 0.58780200 1 Al Al9 1 0.17671500 0.41450000 0.41219800 1 N N10 1 0.69737700 0.05842700 0.02078800 1 N N11 1 0.26368900 0.41114400 0.08179600 1 N N12 1 0.94157300 0.30262300 0.47921200 1 N N13 1 0.41114400 0.26368900 0.58179600 1 N N14 1 0.05842700 0.69737700 0.52078800 1 N N15 1 0.58885600 0.73631100 0.41820400 1 N N16 1 0.30262300 0.94157300 0.97921200 1 N N17 1 0.73631100 0.58885600 0.91820400 1 " 777825,mp-777825,False,0.01773004499999775,-1.1590707715773811,2000,"# generated using pymatgen data_LiEuPSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28293519 _cell_length_b 6.28293519 _cell_length_c 9.71258600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.64553746 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiEuPSe4 _chemical_formula_sum 'Li2 Eu2 P2 Se8' _cell_volume 369.20120651 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.63203500 0.63203500 0.00000000 1 Li Li1 1 0.63203500 0.63203500 0.50000000 1 Eu Eu2 1 0.10663900 0.10663900 0.00000000 1 Eu Eu3 1 0.10663900 0.10663900 0.50000000 1 P P4 1 0.84682400 0.41507800 0.25000000 1 P P5 1 0.41507800 0.84682400 0.75000000 1 Se Se6 1 0.67991000 0.25382800 0.05688400 1 Se Se7 1 0.20068100 0.40160800 0.25000000 1 Se Se8 1 0.83057300 0.77241700 0.25000000 1 Se Se9 1 0.67991000 0.25382800 0.44311600 1 Se Se10 1 0.25382800 0.67991000 0.55688400 1 Se Se11 1 0.40160800 0.20068100 0.75000000 1 Se Se12 1 0.77241700 0.83057300 0.75000000 1 Se Se13 1 0.25382800 0.67991000 0.94311600 1 " 570046,mp-570046,False,0.0,-1.1010921166666658,2000,"# generated using pymatgen data_Sr3MoN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.37763935 _cell_length_b 10.37763935 _cell_length_c 9.97244818 _cell_angle_alpha 83.13050824 _cell_angle_beta 83.13050824 _cell_angle_gamma 59.96159096 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3MoN4 _chemical_formula_sum 'Sr18 Mo6 N24' _cell_volume 920.83309990 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.72049500 0.64929500 0.70166300 1 Sr Sr1 1 0.68304200 0.36103600 0.91296100 1 Sr Sr2 1 0.38850000 0.92006200 0.90072000 1 Sr Sr3 1 0.27950500 0.35070500 0.29833700 1 Sr Sr4 1 0.35070500 0.27950500 0.79833700 1 Sr Sr5 1 0.63896400 0.31695800 0.58703900 1 Sr Sr6 1 0.64929500 0.72049500 0.20166300 1 Sr Sr7 1 0.61150000 0.07993800 0.09928000 1 Sr Sr8 1 0.94993900 0.69495900 0.95446600 1 Sr Sr9 1 0.98546300 0.01453700 0.25000000 1 Sr Sr10 1 0.31695800 0.63896400 0.08703900 1 Sr Sr11 1 0.01453700 0.98546300 0.75000000 1 Sr Sr12 1 0.69495900 0.94993900 0.45446600 1 Sr Sr13 1 0.36103600 0.68304200 0.41296100 1 Sr Sr14 1 0.05006100 0.30504100 0.04553400 1 Sr Sr15 1 0.92006200 0.38850000 0.40072000 1 Sr Sr16 1 0.07993800 0.61150000 0.59928000 1 Sr Sr17 1 0.30504100 0.05006100 0.54553400 1 Mo Mo18 1 0.02735900 0.32376900 0.71215400 1 Mo Mo19 1 0.32376900 0.02735900 0.21215400 1 Mo Mo20 1 0.66571500 0.33428500 0.25000000 1 Mo Mo21 1 0.33428500 0.66571500 0.75000000 1 Mo Mo22 1 0.97264100 0.67623100 0.28784600 1 Mo Mo23 1 0.67623100 0.97264100 0.78784600 1 N N24 1 0.15666200 0.64861400 0.33669500 1 N N25 1 0.01441000 0.51691200 0.18346100 1 N N26 1 0.17060700 0.72756500 0.87771200 1 N N27 1 0.85491700 0.66567700 0.44335600 1 N N28 1 0.82939300 0.27243500 0.12228800 1 N N29 1 0.98559000 0.48308800 0.81653900 1 N N30 1 0.85862600 0.86295000 0.69099100 1 N N31 1 0.36846000 0.50125200 0.65603300 1 N N32 1 0.51691200 0.01441000 0.68346100 1 N N33 1 0.50125200 0.36846000 0.15603300 1 N N34 1 0.35138600 0.84333800 0.16330500 1 N N35 1 0.27243500 0.82939300 0.62228800 1 N N36 1 0.49874800 0.63154000 0.84396700 1 N N37 1 0.14508300 0.33432300 0.55664400 1 N N38 1 0.64861400 0.15666200 0.83669500 1 N N39 1 0.14137400 0.13705000 0.30900900 1 N N40 1 0.66567700 0.85491700 0.94335600 1 N N41 1 0.63154000 0.49874800 0.34396700 1 N N42 1 0.86295000 0.85862600 0.19099100 1 N N43 1 0.48308800 0.98559000 0.31653900 1 N N44 1 0.13705000 0.14137400 0.80900900 1 N N45 1 0.33432300 0.14508300 0.05664400 1 N N46 1 0.84333800 0.35138600 0.66330500 1 N N47 1 0.72756500 0.17060700 0.37771200 1 " 510624,mp-510624,False,0.0,-2.223572376333334,2000,"# generated using pymatgen data_SrFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91318700 _cell_length_b 3.91318700 _cell_length_c 3.91318700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFeO3 _chemical_formula_sum 'Sr1 Fe1 O3' _cell_volume 59.92275970 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.50000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.50000000 0.00000000 0.00000000 1 O O3 1 0.00000000 0.50000000 0.00000000 1 O O4 1 0.00000000 0.00000000 0.50000000 1 " 639496,mp-639496,False,0.0,-0.5291972512499994,2000,"# generated using pymatgen data_EuIn2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05867063 _cell_length_b 6.05867063 _cell_length_c 7.68697700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.27330624 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuIn2Au _chemical_formula_sum 'Eu2 In4 Au2' _cell_volume 202.03854625 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.57612300 0.42387700 0.25000000 1 Eu Eu1 1 0.42387700 0.57612300 0.75000000 1 In In2 1 0.13370300 0.86629700 0.55094000 1 In In3 1 0.86629700 0.13370300 0.44906000 1 In In4 1 0.13370300 0.86629700 0.94906000 1 In In5 1 0.86629700 0.13370300 0.05094000 1 Au Au6 1 0.28858700 0.71141300 0.25000000 1 Au Au7 1 0.71141300 0.28858700 0.75000000 1 " 553997,mp-553997,False,0.0,-2.5818914985957027,2000,"# generated using pymatgen data_Na2Mn(PO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.74256900 _cell_length_b 5.29794800 _cell_length_c 8.91649682 _cell_angle_alpha 76.88462509 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Mn(PO3)5 _chemical_formula_sum 'Na4 Mn2 P10 O30' _cell_volume 632.25312024 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.11009700 0.92544700 0.12774600 1 Na Na1 1 0.38990300 0.92544700 0.12774600 1 Na Na2 1 0.88990300 0.07455300 0.87225400 1 Na Na3 1 0.61009700 0.07455300 0.87225400 1 Mn Mn4 1 0.50000000 0.50000000 0.50000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 P P6 1 0.75000000 0.54110100 0.99633900 1 P P7 1 0.85970000 0.98300000 0.48685400 1 P P8 1 0.57907600 0.34539500 0.19189200 1 P P9 1 0.14030000 0.01700000 0.51314600 1 P P10 1 0.07907600 0.65460500 0.80810800 1 P P11 1 0.25000000 0.45889900 0.00366100 1 P P12 1 0.92092400 0.34539500 0.19189200 1 P P13 1 0.35970000 0.01700000 0.51314600 1 P P14 1 0.64030000 0.98300000 0.48685400 1 P P15 1 0.42092400 0.65460500 0.80810800 1 O O16 1 0.14467200 0.86325400 0.68864800 1 O O17 1 0.65907900 0.55283300 0.11517200 1 O O18 1 0.98674000 0.48719800 0.28408500 1 O O19 1 0.64467200 0.13674600 0.31135200 1 O O20 1 0.34092100 0.44716700 0.88482800 1 O O21 1 0.03069500 0.78678600 0.91809100 1 O O22 1 0.01326000 0.51280200 0.71591500 1 O O23 1 0.07872400 0.87827900 0.41794000 1 O O24 1 0.57872400 0.12172100 0.58206000 1 O O25 1 0.62124500 0.69868300 0.49253300 1 O O26 1 0.12124500 0.30131700 0.50746700 1 O O27 1 0.25000000 0.71225800 0.05002300 1 O O28 1 0.96930500 0.21321400 0.08190900 1 O O29 1 0.35532800 0.86325400 0.68864800 1 O O30 1 0.37875500 0.30131700 0.50746700 1 O O31 1 0.87875500 0.69868300 0.49253300 1 O O32 1 0.25000000 0.20622300 0.11811400 1 O O33 1 0.15907900 0.44716700 0.88482800 1 O O34 1 0.42127600 0.87827900 0.41794000 1 O O35 1 0.46930500 0.78678600 0.91809100 1 O O36 1 0.53069500 0.21321400 0.08190900 1 O O37 1 0.75000000 0.79377700 0.88188600 1 O O38 1 0.48674000 0.51280200 0.71591500 1 O O39 1 0.25000000 0.99677300 0.45917300 1 O O40 1 0.92127600 0.12172100 0.58206000 1 O O41 1 0.85532800 0.13674600 0.31135200 1 O O42 1 0.51326000 0.48719800 0.28408500 1 O O43 1 0.84092100 0.55283300 0.11517200 1 O O44 1 0.75000000 0.28774200 0.94997700 1 O O45 1 0.75000000 0.00322700 0.54082700 1 " 753854,mp-753854,False,0.0,-1.8761892027118061,2000,"# generated using pymatgen data_Rb2PH3SeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80396900 _cell_length_b 7.74502900 _cell_length_c 9.97892432 _cell_angle_alpha 51.23092166 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PH3SeO8 _chemical_formula_sum 'Rb4 P2 H6 Se2 O16' _cell_volume 470.25832216 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.56427200 0.37744300 0.54511100 1 Rb Rb1 1 0.93468000 0.58508200 0.11767400 1 Rb Rb2 1 0.43572800 0.37744300 0.04511100 1 Rb Rb3 1 0.06532000 0.58508200 0.61767400 1 P P4 1 0.05751100 0.14114700 0.58185700 1 P P5 1 0.94248900 0.14114700 0.08185700 1 H H6 1 0.23792700 0.01223700 0.80837000 1 H H7 1 0.85073700 0.88376100 0.70921200 1 H H8 1 0.27268400 0.11478600 0.44583500 1 H H9 1 0.76207300 0.01223700 0.30837000 1 H H10 1 0.14926300 0.88376100 0.20921200 1 H H11 1 0.72731600 0.11478600 0.94583500 1 Se Se12 1 0.43677700 0.84703200 0.07745300 1 Se Se13 1 0.56322300 0.84703200 0.57745300 1 O O14 1 0.57611700 0.64134200 0.15970200 1 O O15 1 0.92707300 0.32072100 0.50834600 1 O O16 1 0.20572100 0.15639900 0.68075000 1 O O17 1 0.28103600 0.81963600 0.97398700 1 O O18 1 0.14488400 0.15645400 0.43081000 1 O O19 1 0.98225700 0.89771500 0.71417000 1 O O20 1 0.46848800 0.09535100 0.43855500 1 O O21 1 0.65696400 0.83407200 0.73539000 1 O O22 1 0.79427900 0.15639900 0.18075000 1 O O23 1 0.71896400 0.81963600 0.47398700 1 O O24 1 0.42388300 0.64134200 0.65970200 1 O O25 1 0.07292700 0.32072100 0.00834600 1 O O26 1 0.01774300 0.89771500 0.21417000 1 O O27 1 0.34303600 0.83407200 0.23539000 1 O O28 1 0.85511600 0.15645400 0.93081000 1 O O29 1 0.53151200 0.09535100 0.93855500 1 " 639727,mp-639727,False,0.02621191206896556,0.02621191206896556,2000,"# generated using pymatgen data_Cs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47406804 _cell_length_b 5.47406804 _cell_length_c 17.75587800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000052 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs _chemical_formula_sum Cs4 _cell_volume 460.77951640 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Cs Cs1 1 0.33333300 0.66666700 0.25000000 1 Cs Cs2 1 0.00000000 0.00000000 0.50000000 1 Cs Cs3 1 0.66666700 0.33333300 0.75000000 1 " 766713,mp-766713,False,0.0,-1.6482554594117649,2000,"# generated using pymatgen data_ZnFe2As2(HO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81126900 _cell_length_b 6.75200100 _cell_length_c 9.95443304 _cell_angle_alpha 48.68045577 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFe2As2(HO5)2 _chemical_formula_sum 'Zn2 Fe4 As4 H4 O20' _cell_volume 394.30572790 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.50000000 0.50000000 1 Zn Zn1 1 0.50000000 0.50000000 0.00000000 1 Fe Fe2 1 0.36278100 0.96621000 0.26362000 1 Fe Fe3 1 0.86278100 0.03379000 0.23638000 1 Fe Fe4 1 0.13721900 0.96621000 0.76362000 1 Fe Fe5 1 0.63721900 0.03379000 0.73638000 1 As As6 1 0.62571000 0.60913000 0.63268800 1 As As7 1 0.12571000 0.39087000 0.86731200 1 As As8 1 0.87429000 0.60913000 0.13268800 1 As As9 1 0.37429000 0.39087000 0.36731200 1 H H10 1 0.61874400 0.10701700 0.04753700 1 H H11 1 0.11874400 0.89298300 0.45246300 1 H H12 1 0.88125600 0.10701700 0.54753700 1 H H13 1 0.38125600 0.89298300 0.95246300 1 O O14 1 0.11859300 0.29365400 0.74502600 1 O O15 1 0.63413200 0.27065700 0.78736200 1 O O16 1 0.44532600 0.71748500 0.50574400 1 O O17 1 0.80962900 0.72767400 0.50468500 1 O O18 1 0.30962900 0.27232600 0.99531500 1 O O19 1 0.11516100 0.88602800 0.35682200 1 O O20 1 0.94532600 0.28251500 0.99425600 1 O O21 1 0.61516100 0.11397200 0.14317800 1 O O22 1 0.13413200 0.72934300 0.71263800 1 O O23 1 0.61859300 0.70634600 0.75497400 1 O O24 1 0.38140700 0.29365400 0.24502600 1 O O25 1 0.86586800 0.27065700 0.28736200 1 O O26 1 0.38483900 0.88602800 0.85682200 1 O O27 1 0.05467400 0.71748500 0.00574400 1 O O28 1 0.88483900 0.11397200 0.64317800 1 O O29 1 0.69037100 0.72767400 0.00468500 1 O O30 1 0.19037100 0.27232600 0.49531500 1 O O31 1 0.55467400 0.28251500 0.49425600 1 O O32 1 0.36586800 0.72934300 0.21263800 1 O O33 1 0.88140700 0.70634600 0.25497400 1 " 569842,mp-569842,False,0.0,-1.2470484987500001,2000,"# generated using pymatgen data_Ba3SiI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.54025116 _cell_length_b 15.77708699 _cell_length_c 8.77070413 _cell_angle_alpha 79.11492383 _cell_angle_beta 69.50426674 _cell_angle_gamma 31.38080943 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3SiI2 _chemical_formula_sum 'Ba12 Si4 I8' _cell_volume 1087.57306959 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.37215000 0.94505200 0.58819600 1 Ba Ba1 1 0.58819600 0.09460300 0.37215000 1 Ba Ba2 1 0.30494800 0.87785000 0.15539700 1 Ba Ba3 1 0.94505200 0.37215000 0.09460300 1 Ba Ba4 1 0.45694100 0.04305900 0.04305900 1 Ba Ba5 1 0.87785000 0.30494800 0.66180400 1 Ba Ba6 1 0.09460300 0.58819600 0.94505200 1 Ba Ba7 1 0.66180400 0.15539700 0.87785000 1 Ba Ba8 1 0.79305900 0.20694100 0.20694100 1 Ba Ba9 1 0.20694100 0.79305900 0.79305900 1 Ba Ba10 1 0.15539700 0.66180400 0.30494800 1 Ba Ba11 1 0.04305900 0.45694100 0.45694100 1 Si Si12 1 0.08417300 0.08417300 0.91582700 1 Si Si13 1 0.91582700 0.91582700 0.08417300 1 Si Si14 1 0.16582700 0.16582700 0.33417300 1 Si Si15 1 0.33417300 0.33417300 0.16582700 1 I I16 1 0.67264900 0.67264900 0.82735100 1 I I17 1 0.74600700 0.74600700 0.25399300 1 I I18 1 0.25399300 0.25399300 0.74600700 1 I I19 1 0.57735100 0.57735100 0.42264900 1 I I20 1 0.99600700 0.99600700 0.50399300 1 I I21 1 0.82735100 0.82735100 0.67264900 1 I I22 1 0.42264900 0.42264900 0.57735100 1 I I23 1 0.50399300 0.50399300 0.99600700 1 " 766178,mp-766178,False,0.04628749894736828,-1.825752115964912,2000,"# generated using pymatgen data_Sr2Sn(HO)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.50810200 _cell_length_b 6.16959300 _cell_length_c 6.86449456 _cell_angle_alpha 67.77556757 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Sn(HO)8 _chemical_formula_sum 'Sr4 Sn2 H16 O16' _cell_volume 411.96851328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.86638800 0.36285200 0.28337800 1 Sr Sr1 1 0.63361200 0.86285200 0.28337800 1 Sr Sr2 1 0.36638800 0.13714800 0.71662200 1 Sr Sr3 1 0.13361200 0.63714800 0.71662200 1 Sn Sn4 1 0.50000000 0.50000000 0.00000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.40870700 0.15638900 0.30428400 1 H H7 1 0.11528900 0.14877700 0.26577700 1 H H8 1 0.09129300 0.65638900 0.30428400 1 H H9 1 0.38471100 0.64877700 0.26577700 1 H H10 1 0.62514400 0.35676800 0.45732600 1 H H11 1 0.26354100 0.37289000 0.08337600 1 H H12 1 0.76354100 0.12711000 0.91662400 1 H H13 1 0.12514400 0.14323200 0.54267400 1 H H14 1 0.87485600 0.85676800 0.45732600 1 H H15 1 0.23645900 0.87289000 0.08337600 1 H H16 1 0.73645900 0.62711000 0.91662400 1 H H17 1 0.37485600 0.64323200 0.54267400 1 H H18 1 0.61528900 0.35122300 0.73422300 1 H H19 1 0.90870700 0.34361100 0.69571600 1 H H20 1 0.88471100 0.85122300 0.73422300 1 H H21 1 0.59129300 0.84361100 0.69571600 1 O O22 1 0.81283900 0.08753900 0.04706500 1 O O23 1 0.06182600 0.23280100 0.13350800 1 O O24 1 0.68716100 0.58753900 0.04706500 1 O O25 1 0.43817400 0.73280100 0.13350800 1 O O26 1 0.49610500 0.21573900 0.29740300 1 O O27 1 0.18725800 0.05504300 0.49522700 1 O O28 1 0.00389500 0.71573900 0.29740300 1 O O29 1 0.31274200 0.55504300 0.49522700 1 O O30 1 0.68725800 0.44495700 0.50477300 1 O O31 1 0.99610500 0.28426100 0.70259700 1 O O32 1 0.81274200 0.94495700 0.50477300 1 O O33 1 0.50389500 0.78426100 0.70259700 1 O O34 1 0.56182600 0.26719900 0.86649200 1 O O35 1 0.31283900 0.41246100 0.95293500 1 O O36 1 0.93817400 0.76719900 0.86649200 1 O O37 1 0.18716100 0.91246100 0.95293500 1 " 765294,mp-765294,False,0.008396441730785575,-2.098822797948718,2000,"# generated using pymatgen data_SrP2(H2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87750800 _cell_length_b 7.24755992 _cell_length_c 8.24920125 _cell_angle_alpha 98.02088914 _cell_angle_beta 104.28319549 _cell_angle_gamma 106.39942623 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrP2(H2O3)2 _chemical_formula_sum 'Sr2 P4 H8 O12' _cell_volume 318.30205877 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33736600 0.71386400 0.54312200 1 Sr Sr1 1 0.66263400 0.28613600 0.45687800 1 P P2 1 0.04837400 0.26869500 0.17187300 1 P P3 1 0.32452600 0.24227400 0.71931900 1 P P4 1 0.67547400 0.75772600 0.28068100 1 P P5 1 0.95162600 0.73130500 0.82812700 1 H H6 1 0.05565200 0.94083400 0.29216300 1 H H7 1 0.22962000 0.95581700 0.05377700 1 H H8 1 0.15666600 0.39355500 0.07546000 1 H H9 1 0.40920900 0.28186600 0.90009200 1 H H10 1 0.59079100 0.71813400 0.09990800 1 H H11 1 0.84333400 0.60644500 0.92454000 1 H H12 1 0.77038000 0.04418300 0.94622300 1 H H13 1 0.94434800 0.05916600 0.70783700 1 O O14 1 0.22284500 0.85536800 0.95472900 1 O O15 1 0.02708200 0.18516400 0.67540500 1 O O16 1 0.01133700 0.38969200 0.32248300 1 O O17 1 0.42156700 0.42789600 0.65730700 1 O O18 1 0.20256500 0.13262000 0.21645800 1 O O19 1 0.59891600 0.92629500 0.35408600 1 O O20 1 0.40108400 0.07370500 0.64591400 1 O O21 1 0.79743500 0.86738000 0.78354200 1 O O22 1 0.57843300 0.57210400 0.34269300 1 O O23 1 0.98866300 0.61030800 0.67751700 1 O O24 1 0.97291800 0.81483600 0.32459500 1 O O25 1 0.77715500 0.14463200 0.04527100 1 " 560271,mp-560271,False,0.029138705000034015,-2.040188196250001,2000,"# generated using pymatgen data_AlCuAsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.35546600 _cell_length_b 5.72510100 _cell_length_c 7.44807068 _cell_angle_alpha 79.40163303 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlCuAsO5 _chemical_formula_sum 'Al4 Cu4 As4 O20' _cell_volume 434.03410790 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.32191000 0.93660000 0.85322400 1 Al Al1 1 0.67809000 0.06340000 0.14677600 1 Al Al2 1 0.17809000 0.43660000 0.85322400 1 Al Al3 1 0.82191000 0.56340000 0.14677600 1 Cu Cu4 1 0.64297000 0.59185400 0.46022000 1 Cu Cu5 1 0.85703000 0.09185400 0.46022000 1 Cu Cu6 1 0.35703000 0.40814600 0.53978000 1 Cu Cu7 1 0.14297000 0.90814600 0.53978000 1 As As8 1 0.39091200 0.92228200 0.27367400 1 As As9 1 0.89091200 0.57771800 0.72632600 1 As As10 1 0.10908800 0.42228200 0.27367400 1 As As11 1 0.60908800 0.07771800 0.72632600 1 O O12 1 0.79886600 0.62630200 0.90621800 1 O O13 1 0.53894700 0.34961100 0.62000400 1 O O14 1 0.77773600 0.26646200 0.23387000 1 O O15 1 0.51399600 0.11498000 0.19761700 1 O O16 1 0.27773600 0.23353800 0.76613000 1 O O17 1 0.19520000 0.54598800 0.43053300 1 O O18 1 0.46105300 0.65038900 0.37999600 1 O O19 1 0.03894700 0.15038900 0.37999600 1 O O20 1 0.80480000 0.45401200 0.56946700 1 O O21 1 0.48600400 0.88502000 0.80238300 1 O O22 1 0.70113400 0.12630200 0.90621800 1 O O23 1 0.20113400 0.37369800 0.09378200 1 O O24 1 0.30480000 0.04598800 0.43053300 1 O O25 1 0.98600400 0.61498000 0.19761700 1 O O26 1 0.29886600 0.87369800 0.09378200 1 O O27 1 0.69520000 0.95401200 0.56946700 1 O O28 1 0.22226400 0.73353800 0.76613000 1 O O29 1 0.72226400 0.76646200 0.23387000 1 O O30 1 0.96105300 0.84961100 0.62000400 1 O O31 1 0.01399600 0.38502000 0.80238300 1 " 558063,mp-558063,False,0.0,-0.7909476331874998,2000,"# generated using pymatgen data_KCu(BiS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26076113 _cell_length_b 7.26076113 _cell_length_c 14.44453100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.65191071 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCu(BiS2)2 _chemical_formula_sum 'K2 Cu2 Bi4 S8' _cell_volume 407.44738068 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.88824000 0.11176000 0.99373300 1 K K1 1 0.11176000 0.88824000 0.49373300 1 Cu Cu2 1 0.85346200 0.14653800 0.52474100 1 Cu Cu3 1 0.14653800 0.85346200 0.02474100 1 Bi Bi4 1 0.65092600 0.34907400 0.20445000 1 Bi Bi5 1 0.34907400 0.65092600 0.70445000 1 Bi Bi6 1 0.61765700 0.38234300 0.82114200 1 Bi Bi7 1 0.38234300 0.61765700 0.32114200 1 S S8 1 0.01714400 0.98285600 0.27429200 1 S S9 1 0.98285600 0.01714400 0.77429200 1 S S10 1 0.42875700 0.57124300 0.50198800 1 S S11 1 0.26790400 0.73209600 0.13851900 1 S S12 1 0.74823400 0.25176600 0.36683400 1 S S13 1 0.57124300 0.42875700 0.00198800 1 S S14 1 0.25176600 0.74823400 0.86683400 1 S S15 1 0.73209600 0.26790400 0.63851900 1 " 560280,mp-560280,False,0.2089489094836967,-1.6028676165217386,2000,"# generated using pymatgen data_TeC6(ClF7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.98856095 _cell_length_b 10.98856095 _cell_length_c 8.38769767 _cell_angle_alpha 75.51378301 _cell_angle_beta 75.51378301 _cell_angle_gamma 50.68653752 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeC6(ClF7)2 _chemical_formula_sum 'Te2 C12 Cl4 F28' _cell_volume 752.98228481 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.36134800 0.63865200 0.25000000 1 Te Te1 1 0.63865200 0.36134800 0.75000000 1 C C2 1 0.11802100 0.59169800 0.19103500 1 C C3 1 0.62108200 0.95533400 0.71594600 1 C C4 1 0.10881800 0.73380600 0.21492600 1 C C5 1 0.88197900 0.40830200 0.80896500 1 C C6 1 0.04466600 0.37891800 0.78405400 1 C C7 1 0.40830200 0.88197900 0.30896500 1 C C8 1 0.89118200 0.26619400 0.78507400 1 C C9 1 0.59169800 0.11802100 0.69103500 1 C C10 1 0.37891800 0.04466600 0.28405400 1 C C11 1 0.73380600 0.10881800 0.71492600 1 C C12 1 0.26619400 0.89118200 0.28507400 1 C C13 1 0.95533400 0.62108200 0.21594600 1 Cl Cl14 1 0.60324800 0.28241200 0.05362100 1 Cl Cl15 1 0.28241200 0.60324800 0.55362100 1 Cl Cl16 1 0.71758800 0.39675200 0.44637900 1 Cl Cl17 1 0.39675200 0.71758800 0.94637900 1 F F18 1 0.15525200 0.94198500 0.41847500 1 F F19 1 0.25050000 0.14283000 0.38713700 1 F F20 1 0.99184700 0.19918700 0.64874100 1 F F21 1 0.49297900 0.98017800 0.68056000 1 F F22 1 0.05801500 0.84474800 0.08152500 1 F F23 1 0.44638600 0.81159200 0.46560300 1 F F24 1 0.19918700 0.99184700 0.14874100 1 F F25 1 0.53508100 0.78899800 0.19816400 1 F F26 1 0.80081300 0.00815300 0.85125900 1 F F27 1 0.00815300 0.80081300 0.35125900 1 F F28 1 0.14283000 0.25050000 0.88713700 1 F F29 1 0.81159200 0.44638600 0.96560300 1 F F30 1 0.85717000 0.74950000 0.11286300 1 F F31 1 0.78899800 0.53508100 0.69816400 1 F F32 1 0.64482200 0.88559400 0.87367300 1 F F33 1 0.35517800 0.11440600 0.12632700 1 F F34 1 0.74950000 0.85717000 0.61286300 1 F F35 1 0.21100200 0.46491900 0.30183600 1 F F36 1 0.01982200 0.50702100 0.81944000 1 F F37 1 0.55361400 0.18840800 0.53439700 1 F F38 1 0.50702100 0.01982200 0.31944000 1 F F39 1 0.18840800 0.55361400 0.03439700 1 F F40 1 0.46491900 0.21100200 0.80183600 1 F F41 1 0.94198500 0.15525200 0.91847500 1 F F42 1 0.88559400 0.64482200 0.37367300 1 F F43 1 0.11440600 0.35517800 0.62632700 1 F F44 1 0.98017800 0.49297900 0.18056000 1 F F45 1 0.84474800 0.05801500 0.58152500 1 " 640024,mp-640024,False,0.034663975620967236,-0.39480705749999956,2000,"# generated using pymatgen data_HfInNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.38114028 _cell_length_b 4.38114028 _cell_length_c 4.38114028 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInNi2 _chemical_formula_sum 'Hf1 In1 Ni2' _cell_volume 59.46295381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.50000000 0.50000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Ni Ni2 1 0.75000000 0.75000000 0.75000000 1 Ni Ni3 1 0.25000000 0.25000000 0.25000000 1 " 569415,mp-569415,False,0.020510243934107386,-0.252659849666667,2000,"# generated using pymatgen data_Nd5Co19B6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12156441 _cell_length_b 5.12156441 _cell_length_c 16.55490300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000525 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd5Co19B6 _chemical_formula_sum 'Nd5 Co19 B6' _cell_volume 376.06466257 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.70481100 1 Nd Nd1 1 0.00000000 0.00000000 0.09348800 1 Nd Nd2 1 0.00000000 0.00000000 0.29518900 1 Nd Nd3 1 0.00000000 0.00000000 0.50000000 1 Nd Nd4 1 0.00000000 0.00000000 0.90651200 1 Co Co5 1 0.50000000 0.50000000 0.58654300 1 Co Co6 1 0.50000000 0.50000000 0.41345700 1 Co Co7 1 0.33333300 0.66666700 0.70572200 1 Co Co8 1 0.50000000 0.00000000 0.41345700 1 Co Co9 1 0.00000000 0.50000000 0.58654300 1 Co Co10 1 0.50000000 0.50000000 0.17439000 1 Co Co11 1 0.33333300 0.66666700 0.29427800 1 Co Co12 1 0.66666700 0.33333300 0.70572200 1 Co Co13 1 0.50000000 0.50000000 0.82561000 1 Co Co14 1 0.50000000 0.00000000 0.82561000 1 Co Co15 1 0.66666700 0.33333300 0.29427800 1 Co Co16 1 0.00000000 0.50000000 0.41345700 1 Co Co17 1 0.50000000 0.00000000 0.58654300 1 Co Co18 1 0.50000000 0.00000000 0.17439000 1 Co Co19 1 0.00000000 0.50000000 0.17439000 1 Co Co20 1 0.50000000 0.00000000 0.00000000 1 Co Co21 1 0.00000000 0.50000000 0.82561000 1 Co Co22 1 0.00000000 0.50000000 0.00000000 1 Co Co23 1 0.50000000 0.50000000 0.00000000 1 B B24 1 0.33333300 0.66666700 0.91164600 1 B B25 1 0.66666700 0.33333300 0.91164600 1 B B26 1 0.66666700 0.33333300 0.08835400 1 B B27 1 0.33333300 0.66666700 0.08835400 1 B B28 1 0.66666700 0.33333300 0.50000000 1 B B29 1 0.33333300 0.66666700 0.50000000 1 " 569330,mp-569330,False,0.018844854747475104,-1.08754964659091,2000,"# generated using pymatgen data_Ce4C4Br3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15334900 _cell_length_b 10.97736372 _cell_length_c 11.09374425 _cell_angle_alpha 102.84411737 _cell_angle_beta 90.28664680 _cell_angle_gamma 94.45770275 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4C4Br3 _chemical_formula_sum 'Ce8 C8 Br6' _cell_volume 491.51841746 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.62024300 0.16700900 0.01768100 1 Ce Ce1 1 0.24240600 0.36169500 0.83056200 1 Ce Ce2 1 0.37975700 0.83299100 0.98231900 1 Ce Ce3 1 0.62561100 0.17250100 0.56114800 1 Ce Ce4 1 0.98558600 0.97857400 0.24008300 1 Ce Ce5 1 0.01441400 0.02142600 0.75991700 1 Ce Ce6 1 0.75759400 0.63830500 0.16943800 1 Ce Ce7 1 0.37438900 0.82749900 0.43885200 1 C C8 1 0.50798800 0.84774300 0.21454700 1 C C9 1 0.86367200 0.95911100 0.99524800 1 C C10 1 0.23868300 0.76161700 0.19464400 1 C C11 1 0.13632800 0.04088900 0.00475200 1 C C12 1 0.13448100 0.03884000 0.51642500 1 C C13 1 0.86551900 0.96116000 0.48357500 1 C C14 1 0.76131700 0.23838300 0.80535600 1 C C15 1 0.49201200 0.15225700 0.78545300 1 Br Br16 1 0.19347000 0.38832500 0.57719900 1 Br Br17 1 0.19989100 0.40304900 0.11059100 1 Br Br18 1 0.80010900 0.59695100 0.88940900 1 Br Br19 1 0.58579100 0.20442000 0.29594000 1 Br Br20 1 0.41420900 0.79558000 0.70406000 1 Br Br21 1 0.80653000 0.61167500 0.42280100 1 " 758923,mp-758923,False,0.013492210937505078,-2.2941797114583333,2000,"# generated using pymatgen data_SbAsAuF9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29310100 _cell_length_b 8.14838300 _cell_length_c 12.96566793 _cell_angle_alpha 57.49822009 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbAsAuF9 _chemical_formula_sum 'Sb4 As4 Au4 F36' _cell_volume 828.03287969 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.67529500 0.66239600 0.07838900 1 Sb Sb1 1 0.17529500 0.33760400 0.42161100 1 Sb Sb2 1 0.82470500 0.66239600 0.57838900 1 Sb Sb3 1 0.32470500 0.33760400 0.92161100 1 As As4 1 0.63612000 0.13621300 0.61372400 1 As As5 1 0.13612000 0.86378700 0.88627600 1 As As6 1 0.86388000 0.13621300 0.11372400 1 As As7 1 0.36388000 0.86378700 0.38627600 1 Au Au8 1 0.70761200 0.37744700 0.41846500 1 Au Au9 1 0.20761200 0.62255300 0.08153500 1 Au Au10 1 0.79238800 0.37744700 0.91846500 1 Au Au11 1 0.29238800 0.62255300 0.58153500 1 F F12 1 0.68618500 0.93569400 0.01253400 1 F F13 1 0.17815100 0.61645800 0.33668000 1 F F14 1 0.74975200 0.62342500 0.23477600 1 F F15 1 0.53537400 0.19961100 0.69908300 1 F F16 1 0.10335900 0.30947000 0.56786900 1 F F17 1 0.02887700 0.05083900 0.86855800 1 F F18 1 0.48540400 0.65086500 0.13959300 1 F F19 1 0.37131200 0.33452400 0.47013200 1 F F20 1 0.87131200 0.66547600 0.02986800 1 F F21 1 0.26536800 0.00117000 0.77842900 1 F F22 1 0.98540400 0.34913500 0.36040700 1 F F23 1 0.76536800 0.99883000 0.72157100 1 F F24 1 0.24975200 0.37657500 0.26522400 1 F F25 1 0.67815100 0.38354200 0.16332000 1 F F26 1 0.52887700 0.94916100 0.63144200 1 F F27 1 0.60335900 0.69053000 0.93213100 1 F F28 1 0.03537400 0.80038900 0.80091700 1 F F29 1 0.18618500 0.06430600 0.48746600 1 F F30 1 0.81381500 0.93569400 0.51253400 1 F F31 1 0.96462600 0.19961100 0.19908300 1 F F32 1 0.39664100 0.30947000 0.06786900 1 F F33 1 0.47112300 0.05083900 0.36855800 1 F F34 1 0.32184900 0.61645800 0.83668000 1 F F35 1 0.75024800 0.62342500 0.73477600 1 F F36 1 0.23463200 0.00117000 0.27842900 1 F F37 1 0.01459600 0.65086500 0.63959300 1 F F38 1 0.73463200 0.99883000 0.22157100 1 F F39 1 0.12868800 0.33452400 0.97013200 1 F F40 1 0.62868800 0.66547600 0.52986800 1 F F41 1 0.51459600 0.34913500 0.86040700 1 F F42 1 0.97112300 0.94916100 0.13144200 1 F F43 1 0.89664100 0.69053000 0.43213100 1 F F44 1 0.46462600 0.80038900 0.30091700 1 F F45 1 0.25024800 0.37657500 0.76522400 1 F F46 1 0.82184900 0.38354200 0.66332000 1 F F47 1 0.31381500 0.06430600 0.98746600 1 " 768283,mp-768283,False,0.002153616409078296,-1.8562147582500004,2000,"# generated using pymatgen data_UAs2H6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08597326 _cell_length_b 8.08597326 _cell_length_c 9.10408189 _cell_angle_alpha 62.30367968 _cell_angle_beta 62.30367968 _cell_angle_gamma 68.58412281 _symmetry_Int_Tables_number 1 _chemical_formula_structural UAs2H6O11 _chemical_formula_sum 'U2 As4 H12 O22' _cell_volume 458.14394839 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.65791300 0.34208700 0.75000000 1 U U1 1 0.34208700 0.65791300 0.25000000 1 As As2 1 0.81077700 0.81205700 0.44249800 1 As As3 1 0.81205700 0.81077700 0.94249800 1 As As4 1 0.18794300 0.18922300 0.05750200 1 As As5 1 0.18922300 0.18794300 0.55750200 1 H H6 1 0.34203200 0.68462400 0.82526900 1 H H7 1 0.00136500 0.79071800 0.08210700 1 H H8 1 0.31537600 0.65796800 0.67473100 1 H H9 1 0.63983400 0.83891100 0.28197500 1 H H10 1 0.16108900 0.36016600 0.21802500 1 H H11 1 0.20928200 0.99863500 0.41789300 1 H H12 1 0.79071800 0.00136500 0.58210700 1 H H13 1 0.83891100 0.63983400 0.78197500 1 H H14 1 0.36016600 0.16108900 0.71802500 1 H H15 1 0.68462400 0.34203200 0.32526900 1 H H16 1 0.99863500 0.20928200 0.91789300 1 H H17 1 0.65796800 0.31537600 0.17473100 1 O O18 1 0.25891600 0.98574200 0.21251100 1 O O19 1 0.76243000 0.63755100 0.64885400 1 O O20 1 0.38854400 0.70131000 0.02172700 1 O O21 1 0.01425800 0.74108400 0.28748900 1 O O22 1 0.62582500 0.90059600 0.36316200 1 O O23 1 0.01038900 0.83283000 0.95669700 1 O O24 1 0.39029800 0.60970200 0.75000000 1 O O25 1 0.16717000 0.98961100 0.54330300 1 O O26 1 0.70131000 0.38854400 0.52172700 1 O O27 1 0.09940400 0.37417500 0.13683800 1 O O28 1 0.63755100 0.76243000 0.14885400 1 O O29 1 0.36244900 0.23757000 0.85114600 1 O O30 1 0.90059600 0.62582500 0.86316200 1 O O31 1 0.29869000 0.61145600 0.47827300 1 O O32 1 0.83283000 0.01038900 0.45669700 1 O O33 1 0.60970200 0.39029800 0.25000000 1 O O34 1 0.98961100 0.16717000 0.04330300 1 O O35 1 0.37417500 0.09940400 0.63683800 1 O O36 1 0.98574200 0.25891600 0.71251100 1 O O37 1 0.61145600 0.29869000 0.97827300 1 O O38 1 0.23757000 0.36244900 0.35114600 1 O O39 1 0.74108400 0.01425800 0.78748900 1 " 542005,mp-542005,False,0.0,-0.6239331149999998,2000,"# generated using pymatgen data_Ce5Ge2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.85026600 _cell_length_b 8.81276900 _cell_length_c 11.79816100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce5Ge2Rh _chemical_formula_sum 'Ce20 Ge8 Rh4' _cell_volume 816.22722722 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.70121400 0.46132100 0.06878200 1 Ce Ce1 1 0.20121400 0.53867900 0.43121800 1 Ce Ce2 1 0.29878600 0.96132100 0.93121800 1 Ce Ce3 1 0.79878600 0.03867900 0.56878200 1 Ce Ce4 1 0.29878600 0.53867900 0.93121800 1 Ce Ce5 1 0.79878600 0.46132100 0.56878200 1 Ce Ce6 1 0.70121400 0.03867900 0.06878200 1 Ce Ce7 1 0.20121400 0.96132100 0.43121800 1 Ce Ce8 1 0.97047200 0.75000000 0.00202100 1 Ce Ce9 1 0.47047200 0.25000000 0.49797900 1 Ce Ce10 1 0.02952800 0.25000000 0.99797900 1 Ce Ce11 1 0.52952800 0.75000000 0.50202100 1 Ce Ce12 1 0.35885000 0.75000000 0.20845500 1 Ce Ce13 1 0.85885000 0.25000000 0.29154500 1 Ce Ce14 1 0.64115000 0.25000000 0.79154500 1 Ce Ce15 1 0.14115000 0.75000000 0.70845500 1 Ce Ce16 1 0.84120200 0.75000000 0.28454200 1 Ce Ce17 1 0.34120200 0.25000000 0.21545800 1 Ce Ce18 1 0.15879800 0.25000000 0.71545800 1 Ce Ce19 1 0.65879800 0.75000000 0.78454200 1 Ge Ge20 1 0.57347500 0.49578600 0.32686600 1 Ge Ge21 1 0.07347500 0.50421400 0.17313400 1 Ge Ge22 1 0.42652500 0.99578600 0.67313400 1 Ge Ge23 1 0.92652500 0.00421400 0.82686600 1 Ge Ge24 1 0.42652500 0.50421400 0.67313400 1 Ge Ge25 1 0.92652500 0.49578600 0.82686600 1 Ge Ge26 1 0.57347500 0.00421400 0.32686600 1 Ge Ge27 1 0.07347500 0.99578600 0.17313400 1 Rh Rh28 1 0.57271700 0.75000000 0.01964500 1 Rh Rh29 1 0.07271700 0.25000000 0.48035500 1 Rh Rh30 1 0.42728300 0.25000000 0.98035500 1 Rh Rh31 1 0.92728300 0.75000000 0.51964500 1 " 557835,mp-557835,False,0.005572793750003413,-1.9612356229166665,2000,"# generated using pymatgen data_TlF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84262600 _cell_length_b 3.84262600 _cell_length_c 6.31710200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlF _chemical_formula_sum 'Tl2 F2' _cell_volume 93.27690410 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.00000000 0.50000000 0.75335200 1 Tl Tl1 1 0.50000000 0.00000000 0.24664800 1 F F2 1 0.50000000 0.00000000 0.85326700 1 F F3 1 0.00000000 0.50000000 0.14673300 1 " 554959,mp-554959,False,0.0,-2.5361834362307687,2000,"# generated using pymatgen data_K2Al2Sb2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71611765 _cell_length_b 5.71611765 _cell_length_c 8.23475200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999600 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Al2Sb2O7 _chemical_formula_sum 'K2 Al2 Sb2 O7' _cell_volume 233.01479241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66666700 0.33333300 0.40930600 1 K K1 1 0.33333300 0.66666700 0.59069400 1 Al Al2 1 0.00000000 0.00000000 0.21043200 1 Al Al3 1 0.00000000 0.00000000 0.78956800 1 Sb Sb4 1 0.66666700 0.33333300 0.84401800 1 Sb Sb5 1 0.33333300 0.66666700 0.15598200 1 O O6 1 0.16794200 0.83205800 0.28973400 1 O O7 1 0.83205800 0.16794200 0.71026600 1 O O8 1 0.33588400 0.16794200 0.71026600 1 O O9 1 0.16794200 0.33588400 0.28973400 1 O O10 1 0.00000000 0.00000000 0.00000000 1 O O11 1 0.66411600 0.83205800 0.28973400 1 O O12 1 0.83205800 0.66411600 0.71026600 1 " 555096,mp-555096,False,0.0,-2.072613387083333,2000,"# generated using pymatgen data_PrS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08582400 _cell_length_b 8.12174800 _cell_length_c 8.19180690 _cell_angle_alpha 89.90234584 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrS2 _chemical_formula_sum 'Pr4 S8' _cell_volume 271.83679479 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.78827200 0.87040100 0.27611800 1 Pr Pr1 1 0.71172800 0.37040100 0.27611800 1 Pr Pr2 1 0.21172800 0.12959900 0.72388200 1 Pr Pr3 1 0.28827200 0.62959900 0.72388200 1 S S4 1 0.26169200 0.62549900 0.36615500 1 S S5 1 0.15512700 0.39301700 0.00246500 1 S S6 1 0.76169200 0.87450100 0.63384500 1 S S7 1 0.73830800 0.37450100 0.63384500 1 S S8 1 0.23830800 0.12549900 0.36615500 1 S S9 1 0.65512700 0.10698300 0.99753500 1 S S10 1 0.34487300 0.89301700 0.00246500 1 S S11 1 0.84487300 0.60698300 0.99753500 1 " 644222,mp-644222,False,0.0,-1.41857057125,2000,"# generated using pymatgen data_CdHClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73493560 _cell_length_b 3.73493560 _cell_length_c 10.41954400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999298 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHClO _chemical_formula_sum 'Cd2 H2 Cl2 O2' _cell_volume 125.87677625 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.66666700 0.33333300 0.50780600 1 Cd Cd1 1 0.33333300 0.66666700 0.00780600 1 H H2 1 0.00000000 0.00000000 0.68158100 1 H H3 1 0.00000000 0.00000000 0.18158100 1 Cl Cl4 1 0.66666700 0.33333300 0.84426000 1 Cl Cl5 1 0.33333300 0.66666700 0.34426000 1 O O6 1 0.00000000 0.00000000 0.58676400 1 O O7 1 0.00000000 0.00000000 0.08676400 1 " 644229,mp-644229,False,0.031793502857143885,-0.3663611053333334,2000,"# generated using pymatgen data_Sr(AlH)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53948360 _cell_length_b 4.53948360 _cell_length_c 4.70887600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999414 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(AlH)2 _chemical_formula_sum 'Sr1 Al2 H2' _cell_volume 84.03511797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.53933400 1 Al Al2 1 0.33333300 0.66666700 0.46066600 1 H H3 1 0.66666700 0.33333300 0.90298800 1 H H4 1 0.33333300 0.66666700 0.09701200 1 " 22471,mp-22471,False,0.0,-0.528601176282051,2000,"# generated using pymatgen data_Nd2NiB10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19556700 _cell_length_b 5.63722000 _cell_length_c 11.23441400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2NiB10 _chemical_formula_sum 'Nd4 Ni2 B20' _cell_volume 265.70888010 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.30895200 0.86320700 1 Nd Nd1 1 0.50000000 0.69104800 0.13679300 1 Nd Nd2 1 0.50000000 0.80895200 0.63679300 1 Nd Nd3 1 0.50000000 0.19104800 0.36320700 1 Ni Ni4 1 0.00000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 B B6 1 0.00000000 0.12558700 0.54136900 1 B B7 1 0.00000000 0.87441300 0.45863100 1 B B8 1 0.00000000 0.62558700 0.95863100 1 B B9 1 0.00000000 0.37441300 0.04136900 1 B B10 1 0.00000000 0.15522500 0.69764200 1 B B11 1 0.00000000 0.84477500 0.30235800 1 B B12 1 0.30019000 0.20354900 0.11437000 1 B B13 1 0.30019000 0.79645100 0.88563000 1 B B14 1 0.69981000 0.70354900 0.38563000 1 B B15 1 0.69981000 0.29645100 0.61437000 1 B B16 1 0.69981000 0.79645100 0.88563000 1 B B17 1 0.69981000 0.20354900 0.11437000 1 B B18 1 0.30019000 0.29645100 0.61437000 1 B B19 1 0.30019000 0.70354900 0.38563000 1 B B20 1 0.00000000 0.03559100 0.18746800 1 B B21 1 0.00000000 0.96440900 0.81253200 1 B B22 1 0.00000000 0.53559100 0.31253200 1 B B23 1 0.00000000 0.46440900 0.68746800 1 B B24 1 0.00000000 0.34477500 0.19764200 1 B B25 1 0.00000000 0.65522500 0.80235800 1 " 555113,mp-555113,False,0.0,-0.8364433626874999,2000,"# generated using pymatgen data_Rb3Cu2(BiS2)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08038700 _cell_length_b 14.79201000 _cell_length_c 18.02877800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Cu2(BiS2)5 _chemical_formula_sum 'Rb6 Cu4 Bi10 S20' _cell_volume 1088.16521289 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.02399100 0.75147600 1 Rb Rb1 1 0.00000000 0.52399100 0.74852400 1 Rb Rb2 1 0.50000000 0.50000000 0.00000000 1 Rb Rb3 1 0.50000000 0.97600900 0.24852400 1 Rb Rb4 1 0.00000000 0.47600900 0.25147600 1 Rb Rb5 1 0.00000000 0.00000000 0.50000000 1 Cu Cu6 1 0.00000000 0.77995200 0.75504600 1 Cu Cu7 1 0.00000000 0.22004800 0.24495400 1 Cu Cu8 1 0.50000000 0.72004800 0.25504600 1 Cu Cu9 1 0.50000000 0.27995200 0.74495400 1 Bi Bi10 1 0.00000000 0.73758500 0.10516600 1 Bi Bi11 1 0.50000000 0.78446200 0.90649700 1 Bi Bi12 1 0.50000000 0.23758500 0.39483400 1 Bi Bi13 1 0.50000000 0.21553800 0.09350300 1 Bi Bi14 1 0.00000000 0.71553800 0.40649700 1 Bi Bi15 1 0.00000000 0.28446200 0.59350300 1 Bi Bi16 1 0.50000000 0.76241500 0.60516600 1 Bi Bi17 1 0.50000000 0.50000000 0.50000000 1 Bi Bi18 1 0.00000000 0.26241500 0.89483400 1 Bi Bi19 1 0.00000000 0.00000000 0.00000000 1 S S20 1 0.50000000 0.40441100 0.63673000 1 S S21 1 0.00000000 0.12782900 0.35030400 1 S S22 1 0.00000000 0.32961600 0.03264200 1 S S23 1 0.00000000 0.67038400 0.96735800 1 S S24 1 0.50000000 0.88073500 0.05503000 1 S S25 1 0.50000000 0.17038400 0.53264200 1 S S26 1 0.00000000 0.87217100 0.64969600 1 S S27 1 0.00000000 0.38073500 0.44497000 1 S S28 1 0.50000000 0.82961600 0.46735800 1 S S29 1 0.50000000 0.29615400 0.22812000 1 S S30 1 0.50000000 0.37217100 0.85030400 1 S S31 1 0.00000000 0.79615400 0.27188000 1 S S32 1 0.50000000 0.62782900 0.14969600 1 S S33 1 0.50000000 0.70384600 0.77188000 1 S S34 1 0.00000000 0.20384600 0.72812000 1 S S35 1 0.00000000 0.09558900 0.13673000 1 S S36 1 0.00000000 0.61926500 0.55503000 1 S S37 1 0.50000000 0.59558900 0.36327000 1 S S38 1 0.00000000 0.90441100 0.86327000 1 S S39 1 0.50000000 0.11926500 0.94497000 1 " 708135,mp-708135,False,0.25380661730072784,-1.0359839787318839,2000,"# generated using pymatgen data_YH16C4N9O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.38965762 _cell_length_b 11.38965762 _cell_length_c 6.48252288 _cell_angle_alpha 86.74301849 _cell_angle_beta 86.74301849 _cell_angle_gamma 143.82845251 _symmetry_Int_Tables_number 1 _chemical_formula_structural YH16C4N9O16 _chemical_formula_sum 'Y1 H16 C4 N9 O16' _cell_volume 487.94465368 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.99702400 0.99702400 0.00437600 1 H H1 1 0.76064000 0.57624600 0.98682300 1 H H2 1 0.57624600 0.76064000 0.98682300 1 H H3 1 0.97595500 0.20156800 0.27323300 1 H H4 1 0.20156800 0.97595500 0.27323300 1 H H5 1 0.19990400 0.37002700 0.15697900 1 H H6 1 0.37002700 0.19990400 0.15697900 1 H H7 1 0.70972500 0.40719900 0.72815500 1 H H8 1 0.40719900 0.70972500 0.72815500 1 H H9 1 0.53084100 0.33316800 0.83771900 1 H H10 1 0.33316800 0.53084100 0.83771900 1 H H11 1 0.68853400 0.57427200 0.20875800 1 H H12 1 0.57427200 0.68853400 0.20875800 1 H H13 1 0.90124500 0.97103300 0.47147200 1 H H14 1 0.97103300 0.90124500 0.47147200 1 H H15 1 0.85375400 0.19805200 0.97550800 1 H H16 1 0.19805200 0.85375400 0.97550800 1 C C17 1 0.89040200 0.14178600 0.67945100 1 C C18 1 0.14178600 0.89040200 0.67945100 1 C C19 1 0.81935400 0.24462300 0.52618200 1 C C20 1 0.24462300 0.81935400 0.52618200 1 N N21 1 0.84615500 0.19400100 0.82000600 1 N N22 1 0.19400100 0.84615500 0.82000600 1 N N23 1 0.80154300 0.25962500 0.72292400 1 N N24 1 0.25962500 0.80154300 0.72292400 1 N N25 1 0.87253700 0.17518500 0.48702300 1 N N26 1 0.17518500 0.87253700 0.48702300 1 N N27 1 0.78670900 0.30494500 0.36647300 1 N N28 1 0.30494500 0.78670900 0.36647300 1 N N29 1 0.40636000 0.40636000 0.62235200 1 O O30 1 0.93528700 0.07187900 0.72329200 1 O O31 1 0.07187900 0.93528700 0.72329200 1 O O32 1 0.72654200 0.35547500 0.42136500 1 O O33 1 0.35547500 0.72654200 0.42136500 1 O O34 1 0.82143600 0.30436900 0.18166900 1 O O35 1 0.30436900 0.82143600 0.18166900 1 O O36 1 0.48860100 0.38710600 0.52977600 1 O O37 1 0.38710600 0.48860100 0.52977600 1 O O38 1 0.79595700 0.66435300 0.08544000 1 O O39 1 0.66435300 0.79595700 0.08544000 1 O O40 1 0.34128900 0.34128900 0.82524800 1 O O41 1 0.90576500 0.90576500 0.38526100 1 O O42 1 0.06341600 0.23625600 0.14517200 1 O O43 1 0.23625600 0.06341600 0.14517200 1 O O44 1 0.65652300 0.39753100 0.86286200 1 O O45 1 0.39753100 0.65652300 0.86286200 1 " 553082,mp-553082,False,0.0,-2.390807440625,2000,"# generated using pymatgen data_PrBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97284900 _cell_length_b 3.97284900 _cell_length_c 9.16192700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrBi2ClO4 _chemical_formula_sum 'Pr1 Bi2 Cl1 O4' _cell_volume 144.60754212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.71751600 1 Bi Bi2 1 0.50000000 0.50000000 0.28248400 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.16323700 1 O O5 1 0.00000000 0.50000000 0.16323700 1 O O6 1 0.00000000 0.50000000 0.83676300 1 O O7 1 0.50000000 0.00000000 0.83676300 1 " 560632,mp-560632,False,0.0,-2.713228217245485,2000,"# generated using pymatgen data_NaGaSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84417592 _cell_length_b 8.84417592 _cell_length_c 8.36032600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999941 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaSiO4 _chemical_formula_sum 'Na6 Ga6 Si6 O24' _cell_volume 566.32872734 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66666700 0.33333300 0.06333400 1 Na Na1 1 0.00000000 0.00000000 0.06941600 1 Na Na2 1 0.33333300 0.66666700 0.56333400 1 Na Na3 1 0.66666700 0.33333300 0.49079600 1 Na Na4 1 0.00000000 0.00000000 0.56941600 1 Na Na5 1 0.33333300 0.66666700 0.99079600 1 Ga Ga6 1 0.31527100 0.34280200 0.25021400 1 Ga Ga7 1 0.68472900 0.65719800 0.75021400 1 Ga Ga8 1 0.02753100 0.68472900 0.25021400 1 Ga Ga9 1 0.65719800 0.97246900 0.25021400 1 Ga Ga10 1 0.97246900 0.31527100 0.75021400 1 Ga Ga11 1 0.34280200 0.02753100 0.75021400 1 Si Si12 1 0.97529800 0.31698900 0.36517400 1 Si Si13 1 0.68301100 0.65830900 0.36517400 1 Si Si14 1 0.31698900 0.34169100 0.86517400 1 Si Si15 1 0.65830900 0.97529800 0.86517400 1 Si Si16 1 0.34169100 0.02470200 0.36517400 1 Si Si17 1 0.02470200 0.68301100 0.86517400 1 O O18 1 0.40925400 0.22050200 0.87970600 1 O O19 1 0.61877800 0.88623500 0.04413900 1 O O20 1 0.18875200 0.40925400 0.37970600 1 O O21 1 0.59074600 0.77949800 0.37970600 1 O O22 1 0.81124800 0.59074600 0.87970600 1 O O23 1 0.44630900 0.53348000 0.78247000 1 O O24 1 0.86686400 0.76150300 0.26414800 1 O O25 1 0.08717000 0.55369100 0.78247000 1 O O26 1 0.26745700 0.38122200 0.04413900 1 O O27 1 0.89463900 0.13313600 0.26414800 1 O O28 1 0.77949800 0.18875200 0.87970600 1 O O29 1 0.38122200 0.11376500 0.54413900 1 O O30 1 0.76150300 0.89463900 0.76414800 1 O O31 1 0.22050200 0.81124800 0.37970600 1 O O32 1 0.11376500 0.73254300 0.04413900 1 O O33 1 0.10536100 0.86686400 0.76414800 1 O O34 1 0.55369100 0.46652000 0.28247000 1 O O35 1 0.91283000 0.44630900 0.28247000 1 O O36 1 0.46652000 0.91283000 0.78247000 1 O O37 1 0.88623500 0.26745700 0.54413900 1 O O38 1 0.23849700 0.10536100 0.26414800 1 O O39 1 0.13313600 0.23849700 0.76414800 1 O O40 1 0.53348000 0.08717000 0.28247000 1 O O41 1 0.73254300 0.61877800 0.54413900 1 " 542161,mp-542161,False,0.0,-2.3146090754547717,2000,"# generated using pymatgen data_Mn3Ag2(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46161100 _cell_length_b 6.67433010 _cell_length_c 16.69377859 _cell_angle_alpha 80.77788015 _cell_angle_beta 81.92487652 _cell_angle_gamma 72.63077292 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Ag2(P2O7)2 _chemical_formula_sum 'Mn6 Ag4 P8 O28' _cell_volume 570.49817049 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.25165500 0.96846500 0.33852700 1 Mn Mn1 1 0.74834500 0.03153500 0.66147300 1 Mn Mn2 1 0.82800600 0.71171900 0.42284500 1 Mn Mn3 1 0.17199400 0.28828100 0.57715500 1 Mn Mn4 1 0.97244300 0.37617700 0.19622000 1 Mn Mn5 1 0.02755700 0.62382300 0.80378000 1 Ag Ag6 1 0.89327400 0.74258300 0.02138900 1 Ag Ag7 1 0.10672600 0.25741700 0.97861100 1 Ag Ag8 1 0.40782800 0.72855600 0.12853200 1 Ag Ag9 1 0.59217200 0.27144400 0.87146800 1 P P10 1 0.57594200 0.24052300 0.08553500 1 P P11 1 0.42405800 0.75947700 0.91446500 1 P P12 1 0.82482400 0.90832600 0.22004800 1 P P13 1 0.17517600 0.09167400 0.77995200 1 P P14 1 0.71602700 0.21860100 0.46017100 1 P P15 1 0.28397300 0.78139900 0.53982900 1 P P16 1 0.37015800 0.44035100 0.32255200 1 P P17 1 0.62984200 0.55964900 0.67744800 1 O O18 1 0.72953000 0.39042600 0.09871100 1 O O19 1 0.27047000 0.60957400 0.90128900 1 O O20 1 0.69106400 0.12947900 0.00932300 1 O O21 1 0.30893600 0.87052100 0.99067700 1 O O22 1 0.28339800 0.34295500 0.09010800 1 O O23 1 0.71660200 0.65704500 0.90989200 1 O O24 1 0.60245200 0.05531300 0.16356200 1 O O25 1 0.39754800 0.94468700 0.83643800 1 O O26 1 0.95897200 0.71391900 0.17441400 1 O O27 1 0.04102800 0.28608100 0.82558600 1 O O28 1 0.01614900 0.03296100 0.22652600 1 O O29 1 0.98385100 0.96703900 0.77347400 1 O O30 1 0.66733100 0.86134400 0.30040600 1 O O31 1 0.33266900 0.13865600 0.69959400 1 O O32 1 0.85697900 0.38457100 0.46113000 1 O O33 1 0.14302100 0.61542900 0.53887000 1 O O34 1 0.88810500 0.02464400 0.42083800 1 O O35 1 0.11189500 0.97535600 0.57916200 1 O O36 1 0.58131200 0.15896000 0.54421700 1 O O37 1 0.41868800 0.84104000 0.45578300 1 O O38 1 0.46823600 0.31674700 0.40868100 1 O O39 1 0.53176400 0.68325300 0.59131900 1 O O40 1 0.59657600 0.46760900 0.26289200 1 O O41 1 0.40342400 0.53239100 0.73710800 1 O O42 1 0.22122300 0.30122200 0.29668500 1 O O43 1 0.77877700 0.69877800 0.70331500 1 O O44 1 0.18596300 0.65391800 0.34365000 1 O O45 1 0.81403700 0.34608200 0.65635000 1 " 704626,mp-704626,False,0.0,-1.2488340243854168,2000,"# generated using pymatgen data_FeAg(SeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36774900 _cell_length_b 7.77060200 _cell_length_c 14.16388400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAg(SeO3)2 _chemical_formula_sum 'Fe4 Ag4 Se8 O24' _cell_volume 590.78468232 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.28987500 0.69459000 0.12607500 1 Fe Fe1 1 0.78987500 0.19459000 0.37392500 1 Fe Fe2 1 0.21012500 0.69459000 0.62607500 1 Fe Fe3 1 0.71012500 0.19459000 0.87392500 1 Ag Ag4 1 0.86768400 0.18366000 0.62112400 1 Ag Ag5 1 0.63231600 0.18366000 0.12112400 1 Ag Ag6 1 0.36768400 0.68366000 0.87887600 1 Ag Ag7 1 0.13231600 0.68366000 0.37887600 1 Se Se8 1 0.30245100 0.01254700 0.47275400 1 Se Se9 1 0.27107600 0.37396600 0.27812600 1 Se Se10 1 0.80245100 0.51254700 0.02724600 1 Se Se11 1 0.22892400 0.37396600 0.77812600 1 Se Se12 1 0.19754900 0.01254700 0.97275400 1 Se Se13 1 0.72892400 0.87396600 0.72187400 1 Se Se14 1 0.77107600 0.87396600 0.22187400 1 Se Se15 1 0.69754900 0.51254700 0.52724600 1 O O16 1 0.58812100 0.68072300 0.03657400 1 O O17 1 0.74400400 0.44986600 0.91228700 1 O O18 1 0.51247700 0.70502700 0.71445900 1 O O19 1 0.01247700 0.20502700 0.78554100 1 O O20 1 0.57780700 0.12768800 0.48803900 1 O O21 1 0.49677600 0.76286700 0.23857300 1 O O22 1 0.91187900 0.68072300 0.53657400 1 O O23 1 0.00322400 0.76286700 0.73857300 1 O O24 1 0.48752300 0.20502700 0.28554100 1 O O25 1 0.33118200 0.43946600 0.16369800 1 O O26 1 0.42219300 0.62768800 0.51196100 1 O O27 1 0.24400400 0.94986600 0.58771300 1 O O28 1 0.99677600 0.26286700 0.26142700 1 O O29 1 0.66881800 0.93946600 0.83630200 1 O O30 1 0.98752300 0.70502700 0.21445900 1 O O31 1 0.75599600 0.44986600 0.41228700 1 O O32 1 0.08812100 0.18072300 0.46342600 1 O O33 1 0.07780700 0.62768800 0.01196100 1 O O34 1 0.83118200 0.93946600 0.33630200 1 O O35 1 0.41187900 0.18072300 0.96342600 1 O O36 1 0.92219300 0.12768800 0.98803900 1 O O37 1 0.16881800 0.43946600 0.66369800 1 O O38 1 0.50322400 0.26286700 0.76142700 1 O O39 1 0.25599600 0.94986600 0.08771300 1 " 704623,mp-704623,False,0.017076465843748778,-2.6082581761875,2000,"# generated using pymatgen data_Nd7V(Se2O)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04792500 _cell_length_b 14.48293300 _cell_length_c 15.84763100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd7V(Se2O)4 _chemical_formula_sum 'Nd14 V2 Se16 O8' _cell_volume 929.08046646 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.79075200 0.88155100 1 Nd Nd1 1 0.50000000 0.99322400 0.81103500 1 Nd Nd2 1 0.00000000 0.29075200 0.61844900 1 Nd Nd3 1 0.00000000 0.00000000 0.50000000 1 Nd Nd4 1 0.50000000 0.49322400 0.68896500 1 Nd Nd5 1 0.50000000 0.21967800 0.33617100 1 Nd Nd6 1 0.50000000 0.50677600 0.31103500 1 Nd Nd7 1 0.00000000 0.20924800 0.11844900 1 Nd Nd8 1 0.50000000 0.78032200 0.66382900 1 Nd Nd9 1 0.50000000 0.00677600 0.18896500 1 Nd Nd10 1 0.00000000 0.50000000 0.00000000 1 Nd Nd11 1 0.00000000 0.70924800 0.38155100 1 Nd Nd12 1 0.50000000 0.71967800 0.16382900 1 Nd Nd13 1 0.50000000 0.28032200 0.83617100 1 V V14 1 0.00000000 0.50000000 0.50000000 1 V V15 1 0.00000000 0.00000000 0.00000000 1 Se Se16 1 0.50000000 0.38181000 0.46851400 1 Se Se17 1 0.50000000 0.11819000 0.96851400 1 Se Se18 1 0.00000000 0.65601400 0.73557900 1 Se Se19 1 0.50000000 0.88181000 0.03148600 1 Se Se20 1 0.50000000 0.85418900 0.47183600 1 Se Se21 1 0.00000000 0.15601400 0.76442100 1 Se Se22 1 0.00000000 0.84398600 0.23557900 1 Se Se23 1 0.00000000 0.34398600 0.26442100 1 Se Se24 1 0.00000000 0.56979700 0.17259700 1 Se Se25 1 0.50000000 0.35418900 0.02816400 1 Se Se26 1 0.00000000 0.06979700 0.32740300 1 Se Se27 1 0.50000000 0.64581100 0.97183600 1 Se Se28 1 0.00000000 0.43020300 0.82740300 1 Se Se29 1 0.00000000 0.93020300 0.67259700 1 Se Se30 1 0.50000000 0.14581100 0.52816400 1 Se Se31 1 0.50000000 0.61819000 0.53148600 1 O O32 1 0.00000000 0.54473100 0.38205400 1 O O33 1 0.00000000 0.45526900 0.61794600 1 O O34 1 0.50000000 0.82753200 0.81195100 1 O O35 1 0.00000000 0.04473100 0.11794600 1 O O36 1 0.00000000 0.95526900 0.88205400 1 O O37 1 0.50000000 0.17246800 0.18804900 1 O O38 1 0.50000000 0.32753200 0.68804900 1 O O39 1 0.50000000 0.67246800 0.31195100 1 " 560605,mp-560605,False,0.0,-3.1522000566666657,2000,"# generated using pymatgen data_LiLa4AuO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89964695 _cell_length_b 6.89964695 _cell_length_c 5.78796900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 130.40518276 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa4AuO8 _chemical_formula_sum 'Li1 La4 Au1 O8' _cell_volume 209.81583019 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.65031700 0.34968300 0.50000000 1 La La2 1 0.14964400 0.85035600 0.00000000 1 La La3 1 0.85035600 0.14964400 0.00000000 1 La La4 1 0.34968300 0.65031700 0.50000000 1 Au Au5 1 0.00000000 0.00000000 0.50000000 1 O O6 1 0.00000000 0.50000000 0.24921400 1 O O7 1 0.50000000 0.00000000 0.75078600 1 O O8 1 0.00000000 0.50000000 0.75078600 1 O O9 1 0.24906500 0.24906500 0.74905000 1 O O10 1 0.50000000 0.00000000 0.24921400 1 O O11 1 0.24906500 0.24906500 0.25095000 1 O O12 1 0.75093500 0.75093500 0.25095000 1 O O13 1 0.75093500 0.75093500 0.74905000 1 " 552992,mp-552992,False,0.0,-2.4171954046875,2000,"# generated using pymatgen data_DyBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91503800 _cell_length_b 3.91503800 _cell_length_c 9.31622100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBi2BrO4 _chemical_formula_sum 'Dy1 Bi2 Br1 O4' _cell_volume 142.79458738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.26891300 1 Bi Bi2 1 0.50000000 0.50000000 0.73108700 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.85145200 1 O O5 1 0.00000000 0.50000000 0.14854800 1 O O6 1 0.50000000 0.00000000 0.85145200 1 O O7 1 0.50000000 0.00000000 0.14854800 1 " 552857,mp-552857,False,0.0,-2.3237241031250004,2000,"# generated using pymatgen data_TbBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95449000 _cell_length_b 3.95449000 _cell_length_c 9.73719300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbBi2IO4 _chemical_formula_sum 'Tb1 Bi2 I1 O4' _cell_volume 152.27013806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.25622400 1 Bi Bi2 1 0.50000000 0.50000000 0.74377600 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.85737400 1 O O5 1 0.50000000 0.00000000 0.85737400 1 O O6 1 0.00000000 0.50000000 0.14262600 1 O O7 1 0.50000000 0.00000000 0.14262600 1 " 703312,mp-703312,False,0.01730726477272615,-1.9242629118939385,2000,"# generated using pymatgen data_RbPH4O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82936900 _cell_length_b 7.34085600 _cell_length_c 9.57589188 _cell_angle_alpha 75.92574888 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPH4O5 _chemical_formula_sum 'Rb4 P4 H16 O20' _cell_volume 533.84613973 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.77570800 0.18002400 0.46446800 1 Rb Rb1 1 0.27570800 0.81997600 0.03553200 1 Rb Rb2 1 0.22429200 0.81997600 0.53553200 1 Rb Rb3 1 0.72429200 0.18002400 0.96446800 1 P P4 1 0.78899300 0.63437200 0.15771200 1 P P5 1 0.28899300 0.36562800 0.34228800 1 P P6 1 0.21100700 0.36562800 0.84228800 1 P P7 1 0.71100700 0.63437200 0.65771200 1 H H8 1 0.00183500 0.42595100 0.16909800 1 H H9 1 0.50183500 0.57404900 0.33090200 1 H H10 1 0.99816500 0.57404900 0.83090200 1 H H11 1 0.49816500 0.42595100 0.66909800 1 H H12 1 0.01952700 0.06779100 0.78127900 1 H H13 1 0.51952700 0.93220900 0.71872100 1 H H14 1 0.98047300 0.93220900 0.21872100 1 H H15 1 0.48047300 0.06779100 0.28127900 1 H H16 1 0.91868000 0.88141000 0.77456500 1 H H17 1 0.41868000 0.11859000 0.72543500 1 H H18 1 0.08132000 0.11859000 0.22543500 1 H H19 1 0.58132000 0.88141000 0.27456500 1 H H20 1 0.67762500 0.63997800 0.94874000 1 H H21 1 0.17762500 0.36002200 0.55126000 1 H H22 1 0.32237500 0.36002200 0.05126000 1 H H23 1 0.82237500 0.63997800 0.44874000 1 O O24 1 0.70469800 0.62314900 0.30436100 1 O O25 1 0.20469800 0.37685100 0.19563900 1 O O26 1 0.29530200 0.37685100 0.69563900 1 O O27 1 0.79530200 0.62314900 0.80436100 1 O O28 1 0.63414700 0.64513100 0.04698100 1 O O29 1 0.13414700 0.35486900 0.45301900 1 O O30 1 0.36585300 0.35486900 0.95301900 1 O O31 1 0.86585300 0.64513100 0.54698100 1 O O32 1 0.87291900 0.43496300 0.15872900 1 O O33 1 0.37291900 0.56503700 0.34127100 1 O O34 1 0.12708100 0.56503700 0.84127100 1 O O35 1 0.62708100 0.43496300 0.65872900 1 O O36 1 0.91443800 0.79359700 0.10910800 1 O O37 1 0.41443800 0.20640300 0.39089200 1 O O38 1 0.08556200 0.20640300 0.89089200 1 O O39 1 0.58556200 0.79359700 0.60910800 1 O O40 1 0.97534800 0.99268800 0.71532500 1 O O41 1 0.47534800 0.00731200 0.78467500 1 O O42 1 0.02465200 0.00731200 0.28467500 1 O O43 1 0.52465200 0.99268800 0.21532500 1 " 703253,mp-703253,False,0.0,-1.5163940133806812,2000,"# generated using pymatgen data_RbFeSe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.34834847 _cell_length_b 14.34834847 _cell_length_c 14.34834858 _cell_angle_alpha 22.18170226 _cell_angle_beta 22.18170226 _cell_angle_gamma 22.18170246 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbFeSe2O7 _chemical_formula_sum 'Rb2 Fe2 Se4 O14' _cell_volume 369.20070126 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Rb Rb1 1 0.50000000 0.50000000 0.50000000 1 Fe Fe2 1 0.09883800 0.09883800 0.09883800 1 Fe Fe3 1 0.90116200 0.90116200 0.90116200 1 Se Se4 1 0.38618300 0.38618300 0.38618300 1 Se Se5 1 0.22830700 0.22830700 0.22830700 1 Se Se6 1 0.61381700 0.61381700 0.61381700 1 Se Se7 1 0.77169300 0.77169300 0.77169300 1 O O8 1 0.23382200 0.23382200 0.73133300 1 O O9 1 0.04877400 0.52831200 0.04877400 1 O O10 1 0.95122600 0.47168800 0.95122600 1 O O11 1 0.95122600 0.95122600 0.47168800 1 O O12 1 0.04877400 0.04877400 0.52831200 1 O O13 1 0.26866700 0.76617800 0.76617800 1 O O14 1 0.47168800 0.95122600 0.95122600 1 O O15 1 0.65287600 0.65287600 0.65287600 1 O O16 1 0.73133300 0.23382200 0.23382200 1 O O17 1 0.76617800 0.26866700 0.76617800 1 O O18 1 0.23382200 0.73133300 0.23382200 1 O O19 1 0.52831200 0.04877400 0.04877400 1 O O20 1 0.34712400 0.34712400 0.34712400 1 O O21 1 0.76617800 0.76617800 0.26866700 1 " 552738,mp-552738,False,0.0,-2.337519458958334,2000,"# generated using pymatgen data_TmBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92136100 _cell_length_b 3.92136100 _cell_length_c 9.67314600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmBi2IO4 _chemical_formula_sum 'Tm1 Bi2 I1 O4' _cell_volume 148.74466340 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.25569300 1 Bi Bi2 1 0.50000000 0.50000000 0.74430700 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.13954200 1 O O5 1 0.50000000 0.00000000 0.86045800 1 O O6 1 0.50000000 0.00000000 0.13954200 1 O O7 1 0.00000000 0.50000000 0.86045800 1 " 552604,mp-552604,False,0.0,-2.4541056883333345,2000,"# generated using pymatgen data_YBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90122900 _cell_length_b 3.90122900 _cell_length_c 9.04341700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBi2ClO4 _chemical_formula_sum 'Y1 Bi2 Cl1 O4' _cell_volume 137.63707823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27862700 1 Bi Bi2 1 0.50000000 0.50000000 0.72137300 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15409100 1 O O5 1 0.50000000 0.00000000 0.84590900 1 O O6 1 0.50000000 0.00000000 0.15409100 1 O O7 1 0.00000000 0.50000000 0.84590900 1 " 552588,mp-552588,False,0.03300803199999969,-2.8665096196666666,2000,"# generated using pymatgen data_LiNbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54373600 _cell_length_b 5.54373600 _cell_length_c 5.54373555 _cell_angle_alpha 56.75262760 _cell_angle_beta 56.75262760 _cell_angle_gamma 56.75263102 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbO3 _chemical_formula_sum 'Li2 Nb2 O6' _cell_volume 111.44215868 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.25000000 0.25000000 1 Li Li1 1 0.75000000 0.75000000 0.75000000 1 Nb Nb2 1 0.50000000 0.50000000 0.50000000 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.12963000 0.37037000 0.75000000 1 O O5 1 0.37037000 0.75000000 0.12963000 1 O O6 1 0.87037000 0.62963000 0.25000000 1 O O7 1 0.25000000 0.87037000 0.62963000 1 O O8 1 0.62963000 0.25000000 0.87037000 1 O O9 1 0.75000000 0.12963000 0.37037000 1 " 22418,mp-22418,False,0.0,-0.5123100254545456,2000,"# generated using pymatgen data_Sr3(SnIr)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08421771 _cell_length_b 7.08421771 _cell_length_c 7.08421771 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3(SnIr)4 _chemical_formula_sum 'Sr3 Sn4 Ir4' _cell_volume 273.68677157 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1 Sr Sr1 1 0.00000000 0.50000000 0.50000000 1 Sr Sr2 1 0.50000000 0.00000000 0.50000000 1 Sn Sn3 1 0.38605100 0.00000000 0.00000000 1 Sn Sn4 1 0.00000000 0.00000000 0.38605100 1 Sn Sn5 1 0.00000000 0.38605100 0.00000000 1 Sn Sn6 1 0.61394800 0.61394800 0.61394900 1 Ir Ir7 1 0.00000000 0.75081500 0.00000000 1 Ir Ir8 1 0.00000000 0.00000000 0.75081500 1 Ir Ir9 1 0.24918500 0.24918500 0.24918500 1 Ir Ir10 1 0.75081500 0.00000000 0.00000000 1 " 22379,mp-22379,False,0.007714219666665301,-0.3152031543333332,2000,"# generated using pymatgen data_Y3(Co2Sn)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92467365 _cell_length_b 8.92467365 _cell_length_c 7.44837200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999740 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3(Co2Sn)4 _chemical_formula_sum 'Y6 Co16 Sn8' _cell_volume 513.77940349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.52874400 0.47125600 0.00038000 1 Y Y1 1 0.47125600 0.52874400 0.50038000 1 Y Y2 1 0.94251200 0.47125600 0.00038000 1 Y Y3 1 0.52874400 0.05748800 0.00038000 1 Y Y4 1 0.47125600 0.94251200 0.50038000 1 Y Y5 1 0.05748800 0.52874400 0.50038000 1 Co Co6 1 0.09743200 0.19486300 0.47602000 1 Co Co7 1 0.00000000 0.00000000 0.22149600 1 Co Co8 1 0.00000000 0.00000000 0.72149600 1 Co Co9 1 0.66666700 0.33333300 0.29524400 1 Co Co10 1 0.33333300 0.66666700 0.79524400 1 Co Co11 1 0.90256800 0.09743200 0.97602000 1 Co Co12 1 0.15880700 0.84119300 0.16928500 1 Co Co13 1 0.31761500 0.15880700 0.66928500 1 Co Co14 1 0.84119300 0.68238500 0.66928500 1 Co Co15 1 0.15880700 0.31761500 0.16928500 1 Co Co16 1 0.68238500 0.84119300 0.16928500 1 Co Co17 1 0.84119300 0.15880700 0.66928500 1 Co Co18 1 0.09743200 0.90256800 0.47602000 1 Co Co19 1 0.19486300 0.09743200 0.97602000 1 Co Co20 1 0.90256800 0.80513700 0.97602000 1 Co Co21 1 0.80513700 0.90256800 0.47602000 1 Sn Sn22 1 0.17144700 0.82855300 0.79562900 1 Sn Sn23 1 0.34289300 0.17144700 0.29562900 1 Sn Sn24 1 0.82855300 0.65710700 0.29562900 1 Sn Sn25 1 0.17144700 0.34289300 0.79562900 1 Sn Sn26 1 0.65710700 0.82855300 0.79562900 1 Sn Sn27 1 0.82855300 0.17144700 0.29562900 1 Sn Sn28 1 0.33333300 0.66666700 0.16861900 1 Sn Sn29 1 0.66666700 0.33333300 0.66861900 1 " 552454,mp-552454,False,0.04628132699999021,-2.7039036113333337,2000,"# generated using pymatgen data_SrTaNO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75652955 _cell_length_b 5.75652955 _cell_length_c 5.75652955 _cell_angle_alpha 120.91775496 _cell_angle_beta 120.91775496 _cell_angle_gamma 88.41761868 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTaNO2 _chemical_formula_sum 'Sr2 Ta2 N2 O4' _cell_volume 132.95995521 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.25000000 0.50000000 1 Sr Sr1 1 0.25000000 0.75000000 0.50000000 1 Ta Ta2 1 0.50000000 0.50000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.75000000 0.75000000 0.00000000 1 N N5 1 0.25000000 0.25000000 0.00000000 1 O O6 1 0.79457200 0.29457200 0.08914500 1 O O7 1 0.29457200 0.20542800 0.50000000 1 O O8 1 0.20542800 0.70542800 0.91085500 1 O O9 1 0.70542800 0.79457200 0.50000000 1 " 22334,mp-22334,False,0.0,-1.9167331430000005,2000,"# generated using pymatgen data_FeGeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79291663 _cell_length_b 6.79291663 _cell_length_c 5.28233477 _cell_angle_alpha 81.26957400 _cell_angle_beta 81.26957400 _cell_angle_gamma 86.07078623 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeGeO3 _chemical_formula_sum 'Fe4 Ge4 O12' _cell_volume 237.87267491 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.90767200 0.09232800 0.25000000 1 Fe Fe1 1 0.09232800 0.90767200 0.75000000 1 Fe Fe2 1 0.27069000 0.72931000 0.25000000 1 Fe Fe3 1 0.72931000 0.27069000 0.75000000 1 Ge Ge4 1 0.79205700 0.60787600 0.21656200 1 Ge Ge5 1 0.39212400 0.20794300 0.28343800 1 Ge Ge6 1 0.20794300 0.39212400 0.78343800 1 Ge Ge7 1 0.60787600 0.79205700 0.71656200 1 O O8 1 0.97120700 0.79148600 0.14083400 1 O O9 1 0.20851400 0.02879300 0.35916600 1 O O10 1 0.02879300 0.20851400 0.85916600 1 O O11 1 0.79148600 0.97120700 0.64083400 1 O O12 1 0.85678200 0.37680500 0.38082200 1 O O13 1 0.62319500 0.14321800 0.11917800 1 O O14 1 0.14321800 0.62319500 0.61917800 1 O O15 1 0.37680500 0.85678200 0.88082200 1 O O16 1 0.70712600 0.57595000 0.91548700 1 O O17 1 0.42405000 0.29287400 0.58451300 1 O O18 1 0.29287400 0.42405000 0.08451300 1 O O19 1 0.57595000 0.70712600 0.41548700 1 " 30141,mp-30141,False,0.05606040676339674,-0.8621999164285715,2000,"# generated using pymatgen data_Be(N3O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.26083238 _cell_length_b 12.88429812 _cell_length_c 7.58798950 _cell_angle_alpha 84.06695562 _cell_angle_beta 63.97920707 _cell_angle_gamma 31.95383732 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be(N3O7)2 _chemical_formula_sum 'Be2 N12 O28' _cell_volume 546.95748924 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.09764100 0.90235900 0.90235900 1 Be Be1 1 0.34764100 0.15235900 0.15235900 1 N N2 1 0.65915000 0.22760400 0.15042100 1 N N3 1 0.96282500 0.15042100 0.22760400 1 N N4 1 0.09957900 0.28717500 0.59085000 1 N N5 1 0.02239600 0.59085000 0.28717500 1 N N6 1 0.32202800 0.78922100 0.48016500 1 N N7 1 0.40858600 0.48016500 0.78922100 1 N N8 1 0.76983500 0.84141400 0.92797200 1 N N9 1 0.46077900 0.92797200 0.84141400 1 N N10 1 0.61297100 0.02570300 0.43509700 1 N N11 1 0.92622900 0.43509700 0.02570300 1 N N12 1 0.81490300 0.32377100 0.63702900 1 N N13 1 0.22429700 0.63702900 0.32377100 1 O O14 1 0.87238400 0.01822900 0.06402300 1 O O15 1 0.04536500 0.06402300 0.01822900 1 O O16 1 0.18597700 0.20463500 0.37761600 1 O O17 1 0.23177100 0.37761600 0.20463500 1 O O18 1 0.58900200 0.38119800 0.14846200 1 O O19 1 0.88133800 0.14846200 0.38119800 1 O O20 1 0.10153800 0.36866200 0.66099800 1 O O21 1 0.86880200 0.66099800 0.36866200 1 O O22 1 0.52233100 0.27293200 0.24021000 1 O O23 1 0.96452700 0.24021000 0.27293200 1 O O24 1 0.00979000 0.28547300 0.72766900 1 O O25 1 0.97706800 0.72766900 0.28547300 1 O O26 1 0.13506000 0.89960800 0.66613700 1 O O27 1 0.29919500 0.66613700 0.89960800 1 O O28 1 0.58386300 0.95080500 0.11494000 1 O O29 1 0.35039200 0.11494000 0.95080500 1 O O30 1 0.47276200 0.67774400 0.48837800 1 O O31 1 0.36111700 0.48837800 0.67774400 1 O O32 1 0.76162200 0.88888300 0.77723800 1 O O33 1 0.57225600 0.77723800 0.88888300 1 O O34 1 0.33095700 0.80579600 0.31313000 1 O O35 1 0.55011700 0.31313000 0.80579600 1 O O36 1 0.93687000 0.69988300 0.91904300 1 O O37 1 0.44420400 0.91904300 0.69988300 1 O O38 1 0.47533700 0.16911000 0.62427500 1 O O39 1 0.73127900 0.62427500 0.16911000 1 O O40 1 0.62572500 0.51872100 0.77466300 1 O O41 1 0.08089000 0.77466300 0.51872100 1 " 560673,mp-560673,False,0.0,-2.998631265331359,2000,"# generated using pymatgen data_NaPr2S2O8F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65380432 _cell_length_b 8.65380432 _cell_length_c 8.30392041 _cell_angle_alpha 66.56926724 _cell_angle_beta 66.56926724 _cell_angle_gamma 47.67354479 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPr2S2O8F3 _chemical_formula_sum 'Na2 Pr4 S4 O16 F6' _cell_volume 414.04250878 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.61780300 0.38219700 0.25000000 1 Na Na1 1 0.38219700 0.61780300 0.75000000 1 Pr Pr2 1 0.78900800 0.97130100 0.96213800 1 Pr Pr3 1 0.02869900 0.21099200 0.53786200 1 Pr Pr4 1 0.97130100 0.78900800 0.46213800 1 Pr Pr5 1 0.21099200 0.02869900 0.03786200 1 S S6 1 0.40756300 0.23397300 0.66121100 1 S S7 1 0.59243700 0.76602700 0.33878900 1 S S8 1 0.76602700 0.59243700 0.83878900 1 S S9 1 0.23397300 0.40756300 0.16121100 1 O O10 1 0.84578800 0.54360600 0.65554900 1 O O11 1 0.39430200 0.86993700 0.47373000 1 O O12 1 0.86993700 0.39430200 0.97373000 1 O O13 1 0.82347700 0.72745300 0.82051900 1 O O14 1 0.70730800 0.53256900 0.38881700 1 O O15 1 0.15421200 0.45639400 0.34445100 1 O O16 1 0.45639400 0.15421200 0.84445100 1 O O17 1 0.29269200 0.46743100 0.61118300 1 O O18 1 0.13006300 0.60569800 0.02627000 1 O O19 1 0.72745300 0.82347700 0.32051900 1 O O20 1 0.46743100 0.29269200 0.11118300 1 O O21 1 0.27254700 0.17652300 0.67948100 1 O O22 1 0.53256900 0.70730800 0.88881700 1 O O23 1 0.60569800 0.13006300 0.52627000 1 O O24 1 0.54360600 0.84578800 0.15554900 1 O O25 1 0.17652300 0.27254700 0.17948100 1 F F26 1 0.89737700 0.01241500 0.16009200 1 F F27 1 0.01241500 0.89737700 0.66009200 1 F F28 1 0.10262300 0.98758500 0.83990800 1 F F29 1 0.98758500 0.10262300 0.33990800 1 F F30 1 0.28386800 0.71613200 0.25000000 1 F F31 1 0.71613200 0.28386800 0.75000000 1 " 570505,mp-570505,False,0.0015227362500001007,-1.290627338333333,2000,"# generated using pymatgen data_Ca3(AlN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83042300 _cell_length_b 9.58721200 _cell_length_c 9.60088437 _cell_angle_alpha 68.42016718 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3(AlN2)2 _chemical_formula_sum 'Ca12 Al8 N16' _cell_volume 499.04842026 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.65205300 0.67129200 0.46444600 1 Ca Ca1 1 0.40620600 0.68511700 0.94914000 1 Ca Ca2 1 0.15205300 0.82870800 0.53555400 1 Ca Ca3 1 0.59379400 0.31488300 0.05086000 1 Ca Ca4 1 0.34794700 0.32870800 0.53555400 1 Ca Ca5 1 0.90620600 0.81488300 0.05086000 1 Ca Ca6 1 0.62030700 0.09990200 0.81782200 1 Ca Ca7 1 0.12030700 0.40009800 0.18217800 1 Ca Ca8 1 0.09379400 0.18511700 0.94914000 1 Ca Ca9 1 0.37969300 0.90009800 0.18217800 1 Ca Ca10 1 0.87969300 0.59990200 0.81782200 1 Ca Ca11 1 0.84794700 0.17129200 0.46444600 1 Al Al12 1 0.14228500 0.01159200 0.74178200 1 Al Al13 1 0.11074700 0.60848600 0.38065700 1 Al Al14 1 0.85771500 0.98840800 0.25821800 1 Al Al15 1 0.61074700 0.89151400 0.61934300 1 Al Al16 1 0.64228500 0.48840800 0.25821800 1 Al Al17 1 0.88925300 0.39151400 0.61934300 1 Al Al18 1 0.35771500 0.51159200 0.74178200 1 Al Al19 1 0.38925300 0.10848600 0.38065700 1 N N20 1 0.73849300 0.06288300 0.06125600 1 N N21 1 0.89732900 0.44841400 0.39873300 1 N N22 1 0.48916300 0.70213300 0.69954100 1 N N23 1 0.39732900 0.05158600 0.60126700 1 N N24 1 0.60267100 0.94841400 0.39873300 1 N N25 1 0.51083700 0.29786700 0.30045900 1 N N26 1 0.90115700 0.89407700 0.70430800 1 N N27 1 0.26150700 0.93711700 0.93874400 1 N N28 1 0.01083700 0.20213300 0.69954100 1 N N29 1 0.23849300 0.43711700 0.93874400 1 N N30 1 0.76150700 0.56288300 0.06125600 1 N N31 1 0.10267100 0.55158600 0.60126700 1 N N32 1 0.09884300 0.10592300 0.29569200 1 N N33 1 0.40115700 0.60592300 0.29569200 1 N N34 1 0.59884300 0.39407700 0.70430800 1 N N35 1 0.98916300 0.79786700 0.30045900 1 " 643923,mp-643923,False,0.03171797156249845,-0.5320908965625009,2000,"# generated using pymatgen data_Zr2CoH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93140200 _cell_length_b 6.93140200 _cell_length_c 5.69157400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CoH5 _chemical_formula_sum 'Zr8 Co4 H20' _cell_volume 273.44788045 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.66142200 0.33857800 0.25000000 1 Zr Zr1 1 0.66142200 0.66142200 0.75000000 1 Zr Zr2 1 0.33857800 0.33857800 0.75000000 1 Zr Zr3 1 0.33857800 0.66142200 0.25000000 1 Zr Zr4 1 0.83857800 0.16142200 0.75000000 1 Zr Zr5 1 0.83857800 0.83857800 0.25000000 1 Zr Zr6 1 0.16142200 0.16142200 0.25000000 1 Zr Zr7 1 0.16142200 0.83857800 0.75000000 1 Co Co8 1 0.50000000 0.00000000 0.49032100 1 Co Co9 1 0.50000000 0.00000000 0.99032100 1 Co Co10 1 0.00000000 0.50000000 0.50967900 1 Co Co11 1 0.00000000 0.50000000 0.00967900 1 H H12 1 0.00000000 0.00000000 0.50000000 1 H H13 1 0.00000000 0.00000000 0.00000000 1 H H14 1 0.50000000 0.50000000 0.00000000 1 H H15 1 0.50000000 0.50000000 0.50000000 1 H H16 1 0.28639800 0.91608600 0.42799700 1 H H17 1 0.28639800 0.08391400 0.92799700 1 H H18 1 0.71360200 0.91608600 0.92799700 1 H H19 1 0.71360200 0.08391400 0.42799700 1 H H20 1 0.41608600 0.78639800 0.92799700 1 H H21 1 0.41608600 0.21360200 0.42799700 1 H H22 1 0.58391400 0.78639800 0.42799700 1 H H23 1 0.58391400 0.21360200 0.92799700 1 H H24 1 0.21360200 0.58391400 0.57200300 1 H H25 1 0.21360200 0.41608600 0.07200300 1 H H26 1 0.78639800 0.58391400 0.07200300 1 H H27 1 0.78639800 0.41608600 0.57200300 1 H H28 1 0.08391400 0.71360200 0.07200300 1 H H29 1 0.08391400 0.28639800 0.57200300 1 H H30 1 0.91608600 0.71360200 0.57200300 1 H H31 1 0.91608600 0.28639800 0.07200300 1 " 553242,mp-553242,False,0.0,-2.3604450571874995,2000,"# generated using pymatgen data_NdBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97922500 _cell_length_b 3.97922500 _cell_length_c 9.39901800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBi2BrO4 _chemical_formula_sum 'Nd1 Bi2 Br1 O4' _cell_volume 148.82622783 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.72728400 1 Bi Bi2 1 0.50000000 0.50000000 0.27271600 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.15653000 1 O O5 1 0.00000000 0.50000000 0.15653000 1 O O6 1 0.00000000 0.50000000 0.84347000 1 O O7 1 0.50000000 0.00000000 0.84347000 1 " 753175,mp-753175,False,0.008737890227279443,-1.7375487851231055,2000,"# generated using pymatgen data_SrH2(SeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99367400 _cell_length_b 7.36203938 _cell_length_c 7.94990490 _cell_angle_alpha 97.21162103 _cell_angle_beta 104.05051372 _cell_angle_gamma 106.30466762 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrH2(SeO3)2 _chemical_formula_sum 'Sr2 H4 Se4 O12' _cell_volume 319.46801554 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33314600 0.72071000 0.55352800 1 Sr Sr1 1 0.66685400 0.27929000 0.44647200 1 H H2 1 0.05531700 0.94677500 0.30027600 1 H H3 1 0.25218200 0.95943200 0.04676200 1 H H4 1 0.74781800 0.04056800 0.95323800 1 H H5 1 0.94468300 0.05322500 0.69972400 1 Se Se6 1 0.07572200 0.29662000 0.14727300 1 Se Se7 1 0.35463800 0.24752900 0.76945900 1 Se Se8 1 0.64536200 0.75247100 0.23054100 1 Se Se9 1 0.92427800 0.70338000 0.85272700 1 O O10 1 0.24036300 0.86377100 0.94072200 1 O O11 1 0.02383700 0.17588600 0.66287300 1 O O12 1 0.02876700 0.41133600 0.32619500 1 O O13 1 0.44981200 0.44585700 0.68439800 1 O O14 1 0.21547600 0.13343900 0.21798400 1 O O15 1 0.56001800 0.91346100 0.35064800 1 O O16 1 0.43998200 0.08653900 0.64935200 1 O O17 1 0.78452400 0.86656100 0.78201600 1 O O18 1 0.55018800 0.55414300 0.31560200 1 O O19 1 0.97123300 0.58866400 0.67380500 1 O O20 1 0.97616300 0.82411400 0.33712700 1 O O21 1 0.75963700 0.13622900 0.05927800 1 " 752851,mp-752851,False,0.014279325069473714,-3.247419286527778,2000,"# generated using pymatgen data_Ca2SiB2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17018400 _cell_length_b 7.17018400 _cell_length_c 4.86305700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2SiB2O7 _chemical_formula_sum 'Ca4 Si2 B4 O14' _cell_volume 250.01724264 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.66083400 0.16083400 0.48929600 1 Ca Ca1 1 0.16083400 0.33916600 0.51070400 1 Ca Ca2 1 0.83916600 0.66083400 0.51070400 1 Ca Ca3 1 0.33916600 0.83916600 0.48929600 1 Si Si4 1 0.00000000 0.00000000 0.00000000 1 Si Si5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.36739000 0.13261000 0.96301300 1 B B7 1 0.86739000 0.36739000 0.03698700 1 B B8 1 0.13261000 0.63261000 0.03698700 1 B B9 1 0.63261000 0.86739000 0.96301300 1 O O10 1 0.50000000 0.00000000 0.84112500 1 O O11 1 0.17669400 0.07896500 0.81367800 1 O O12 1 0.35612900 0.14387100 0.24801600 1 O O13 1 0.92103500 0.17669400 0.18632200 1 O O14 1 0.42103500 0.32330600 0.81367800 1 O O15 1 0.85612900 0.35612900 0.75198400 1 O O16 1 0.67669400 0.42103500 0.18632200 1 O O17 1 0.00000000 0.50000000 0.15887500 1 O O18 1 0.32330600 0.57896500 0.18632200 1 O O19 1 0.14387100 0.64387100 0.75198400 1 O O20 1 0.57896500 0.67669400 0.81367800 1 O O21 1 0.07896500 0.82330600 0.18632200 1 O O22 1 0.64387100 0.85612900 0.24801600 1 O O23 1 0.82330600 0.92103500 0.81367800 1 " 557754,mp-557754,False,0.0004706847499988953,-3.106573294666667,2000,"# generated using pymatgen data_ZrP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48248300 _cell_length_b 6.86343800 _cell_length_c 8.57016300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrP2O7 _chemical_formula_sum 'Zr2 P4 O14' _cell_volume 322.48393956 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.50000000 0.00000000 1 Zr Zr1 1 0.50000000 0.00000000 0.50000000 1 P P2 1 0.00000000 0.31195900 0.39314900 1 P P3 1 0.50000000 0.81195900 0.10685100 1 P P4 1 0.50000000 0.18804100 0.89314900 1 P P5 1 0.00000000 0.68804100 0.60685100 1 O O6 1 0.26912800 0.69904800 0.06731700 1 O O7 1 0.50000000 0.88299200 0.27507100 1 O O8 1 0.00000000 0.38299200 0.22492900 1 O O9 1 0.23087200 0.19904800 0.43268300 1 O O10 1 0.00000000 0.61700800 0.77507100 1 O O11 1 0.73087200 0.30095200 0.93268300 1 O O12 1 0.23087200 0.80095200 0.56731700 1 O O13 1 0.50000000 0.11700800 0.72492900 1 O O14 1 0.76912800 0.80095200 0.56731700 1 O O15 1 0.26912800 0.30095200 0.93268300 1 O O16 1 0.00000000 0.50000000 0.50000000 1 O O17 1 0.76912800 0.19904800 0.43268300 1 O O18 1 0.73087200 0.69904800 0.06731700 1 O O19 1 0.50000000 0.00000000 0.00000000 1 " 554975,mp-554975,False,0.020572280789469488,-1.8964352321710534,2000,"# generated using pymatgen data_Ba4Gd2Cd3S10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33977946 _cell_length_b 9.33977946 _cell_length_c 27.02985800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 153.96721253 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Gd2Cd3S10 _chemical_formula_sum 'Ba8 Gd4 Cd6 S20' _cell_volume 1034.82794925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.57588800 0.42411200 0.15655100 1 Ba Ba1 1 0.42411200 0.57588800 0.65655100 1 Ba Ba2 1 0.59677100 0.40322900 0.33854400 1 Ba Ba3 1 0.16040200 0.83959800 0.89089700 1 Ba Ba4 1 0.83959800 0.16040200 0.39089700 1 Ba Ba5 1 0.83793700 0.16206300 0.11061000 1 Ba Ba6 1 0.40322900 0.59677100 0.83854400 1 Ba Ba7 1 0.16206300 0.83793700 0.61061000 1 Gd Gd8 1 0.92057800 0.07942200 0.25368900 1 Gd Gd9 1 0.07942200 0.92057800 0.75368900 1 Gd Gd10 1 0.50368300 0.49631700 0.50003200 1 Gd Gd11 1 0.49631700 0.50368300 0.00003200 1 Cd Cd12 1 0.21880700 0.78119300 0.23140900 1 Cd Cd13 1 0.78119300 0.21880700 0.73140900 1 Cd Cd14 1 0.83854100 0.16145900 0.96157000 1 Cd Cd15 1 0.16145900 0.83854100 0.46157000 1 Cd Cd16 1 0.84439000 0.15561000 0.54398200 1 Cd Cd17 1 0.15561000 0.84439000 0.04398200 1 S S18 1 0.42417500 0.57582500 0.32101900 1 S S19 1 0.34420600 0.65579400 0.01823500 1 S S20 1 0.23198800 0.76801200 0.76762900 1 S S21 1 0.59045100 0.40954900 0.68440500 1 S S22 1 0.92616500 0.07383500 0.74688300 1 S S23 1 0.20802600 0.79197400 0.13140100 1 S S24 1 0.65579400 0.34420600 0.51823500 1 S S25 1 0.78715300 0.21284700 0.87764300 1 S S26 1 0.98833600 0.01166400 0.57081200 1 S S27 1 0.98268200 0.01731800 0.93336200 1 S S28 1 0.34902200 0.65097800 0.48964700 1 S S29 1 0.76801200 0.23198800 0.26762900 1 S S30 1 0.07383500 0.92616500 0.24688300 1 S S31 1 0.21284700 0.78715300 0.37764300 1 S S32 1 0.01166400 0.98833600 0.07081200 1 S S33 1 0.01731800 0.98268200 0.43336200 1 S S34 1 0.65097800 0.34902200 0.98964700 1 S S35 1 0.57582500 0.42417500 0.82101900 1 S S36 1 0.40954900 0.59045100 0.18440500 1 S S37 1 0.79197400 0.20802600 0.63140100 1 " 554979,mp-554979,False,0.06936146681818389,-1.8772746120480663,2000,"# generated using pymatgen data_Li2Mn2NiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05360104 _cell_length_b 5.06033233 _cell_length_c 10.26233508 _cell_angle_alpha 90.00724128 _cell_angle_beta 90.01456488 _cell_angle_gamma 60.04363531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Mn2NiO6 _chemical_formula_sum 'Li4 Mn4 Ni2 O12' _cell_volume 227.37755487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66988800 0.50000100 0.25002700 1 Li Li1 1 0.33011200 0.49999800 0.74997300 1 Li Li2 1 0.83011100 0.50000100 0.74997300 1 Li Li3 1 0.16988900 0.49999900 0.25002700 1 Mn Mn4 1 0.83687800 0.32624900 0.50000000 1 Mn Mn5 1 0.16312300 0.67375200 0.50000100 1 Mn Mn6 1 0.33686400 0.32627800 0.00000000 1 Mn Mn7 1 0.66313900 0.67372000 0.99999900 1 Ni Ni8 1 0.49999500 0.00000400 0.50000000 1 Ni Ni9 1 0.99999700 0.99999800 0.99999900 1 O O10 1 0.14919700 0.00000200 0.40112000 1 O O11 1 0.64929100 0.00000000 0.09884000 1 O O12 1 0.85080400 0.99999900 0.59888000 1 O O13 1 0.35070900 0.99999900 0.90116000 1 O O14 1 0.14187200 0.36162800 0.60471900 1 O O15 1 0.49650000 0.36162900 0.39528100 1 O O16 1 0.00342800 0.63846300 0.89533300 1 O O17 1 0.99657200 0.36153700 0.10466800 1 O O18 1 0.64189100 0.36153600 0.89533200 1 O O19 1 0.35811000 0.63846300 0.10466900 1 O O20 1 0.85812900 0.63837200 0.39528000 1 O O21 1 0.50350100 0.63837100 0.60471900 1 " 744434,mp-744434,False,0.0,-2.060827304983974,2000,"# generated using pymatgen data_YNiH3SO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97263500 _cell_length_b 7.36852000 _cell_length_c 10.37113500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YNiH3SO7 _chemical_formula_sum 'Y4 Ni4 H12 S4 O28' _cell_volume 532.84817870 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.23472700 0.25000000 0.80091500 1 Y Y1 1 0.73472700 0.25000000 0.69908500 1 Y Y2 1 0.76527300 0.75000000 0.19908500 1 Y Y3 1 0.26527300 0.75000000 0.30091500 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Ni Ni5 1 0.50000000 0.50000000 0.50000000 1 Ni Ni6 1 0.00000000 0.50000000 0.00000000 1 Ni Ni7 1 0.50000000 0.00000000 0.50000000 1 H H8 1 0.23031500 0.25000000 0.07180200 1 H H9 1 0.73031500 0.25000000 0.42819800 1 H H10 1 0.76968500 0.75000000 0.92819800 1 H H11 1 0.26968500 0.75000000 0.57180200 1 H H12 1 0.97125300 0.95241900 0.76063200 1 H H13 1 0.47125300 0.54758100 0.73936800 1 H H14 1 0.02874700 0.45241900 0.23936800 1 H H15 1 0.52874700 0.04758100 0.26063200 1 H H16 1 0.02874700 0.04758100 0.23936800 1 H H17 1 0.52874700 0.45241900 0.26063200 1 H H18 1 0.97125300 0.54758100 0.76063200 1 H H19 1 0.47125300 0.95241900 0.73936800 1 S S20 1 0.62136500 0.25000000 0.05283000 1 S S21 1 0.12136500 0.25000000 0.44717000 1 S S22 1 0.37863500 0.75000000 0.94717000 1 S S23 1 0.87863500 0.75000000 0.55283000 1 O O24 1 0.55212800 0.25000000 0.91567300 1 O O25 1 0.05212800 0.25000000 0.58432700 1 O O26 1 0.44787200 0.75000000 0.08432700 1 O O27 1 0.94787200 0.75000000 0.41567300 1 O O28 1 0.45954600 0.25000000 0.14480200 1 O O29 1 0.95954600 0.25000000 0.35519800 1 O O30 1 0.54045400 0.75000000 0.85519800 1 O O31 1 0.04045400 0.75000000 0.64480200 1 O O32 1 0.26210000 0.91592400 0.92460600 1 O O33 1 0.76210000 0.58407600 0.57539400 1 O O34 1 0.73790000 0.41592400 0.07539400 1 O O35 1 0.23790000 0.08407600 0.42460600 1 O O36 1 0.73790000 0.08407600 0.07539400 1 O O37 1 0.23790000 0.41592400 0.42460600 1 O O38 1 0.26210000 0.58407600 0.92460600 1 O O39 1 0.76210000 0.91592400 0.57539400 1 O O40 1 0.12493100 0.25000000 0.00870600 1 O O41 1 0.62493100 0.25000000 0.49129400 1 O O42 1 0.87506900 0.75000000 0.99129400 1 O O43 1 0.37506900 0.75000000 0.50870600 1 O O44 1 0.95061500 0.06644400 0.80755800 1 O O45 1 0.45061500 0.43355600 0.69244200 1 O O46 1 0.04938500 0.56644400 0.19244200 1 O O47 1 0.54938500 0.93355600 0.30755800 1 O O48 1 0.04938500 0.93355600 0.19244200 1 O O49 1 0.54938500 0.56644400 0.30755800 1 O O50 1 0.95061500 0.43355600 0.80755800 1 O O51 1 0.45061500 0.06644400 0.69244200 1 " 553374,mp-553374,False,0.0,-1.805999111520376,2000,"# generated using pymatgen data_Cs4Sb2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48203386 _cell_length_b 6.48203386 _cell_length_c 8.30319522 _cell_angle_alpha 83.52058803 _cell_angle_beta 83.52058803 _cell_angle_gamma 65.98084732 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Sb2O5 _chemical_formula_sum 'Cs4 Sb2 O5' _cell_volume 315.76704240 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.99493800 0.99493800 0.00470900 1 Cs Cs1 1 0.00049300 0.00049300 0.50033800 1 Cs Cs2 1 0.33683100 0.33683100 0.15333200 1 Cs Cs3 1 0.66575400 0.66575400 0.84661300 1 Sb Sb4 1 0.35322200 0.35322200 0.67179300 1 Sb Sb5 1 0.64808800 0.64808800 0.32995600 1 O O6 1 0.62563500 0.19706200 0.78714200 1 O O7 1 0.40864200 0.83550800 0.19123800 1 O O8 1 0.83550800 0.40864200 0.19123800 1 O O9 1 0.19706200 0.62563500 0.78714200 1 O O10 1 0.47690700 0.47690700 0.46521900 1 " 557656,mp-557656,False,0.0,-2.906387611005747,2000,"# generated using pymatgen data_RbNaSi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.78082100 _cell_length_b 4.94374600 _cell_length_c 7.91320196 _cell_angle_alpha 89.00093719 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNaSi2O5 _chemical_formula_sum 'Rb4 Na4 Si8 O20' _cell_volume 539.03562011 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.80288400 0.27993900 0.78443500 1 Rb Rb1 1 0.69711600 0.27993900 0.28443500 1 Rb Rb2 1 0.30288400 0.72006100 0.71556500 1 Rb Rb3 1 0.19711600 0.72006100 0.21556500 1 Na Na4 1 0.09226300 0.22980000 0.96102100 1 Na Na5 1 0.40773700 0.22980000 0.46102100 1 Na Na6 1 0.90773700 0.77020000 0.03897900 1 Na Na7 1 0.59226300 0.77020000 0.53897900 1 Si Si8 1 0.54538100 0.29724400 0.78969800 1 Si Si9 1 0.63067100 0.79234700 0.97932300 1 Si Si10 1 0.13067100 0.20765300 0.52067700 1 Si Si11 1 0.04538100 0.70275600 0.71030200 1 Si Si12 1 0.36932900 0.20765300 0.02067700 1 Si Si13 1 0.45461900 0.70275600 0.21030200 1 Si Si14 1 0.95461900 0.29724400 0.28969800 1 Si Si15 1 0.86932900 0.79234700 0.47932300 1 O O16 1 0.92790800 0.61756600 0.33283700 1 O O17 1 0.06523900 0.75841100 0.90482900 1 O O18 1 0.57209200 0.61756600 0.83283700 1 O O19 1 0.11136600 0.88499900 0.57493200 1 O O20 1 0.56523900 0.24158900 0.59517100 1 O O21 1 0.07209200 0.38243400 0.66716300 1 O O22 1 0.57147700 0.74558100 0.16263500 1 O O23 1 0.92852300 0.74558100 0.66263500 1 O O24 1 0.74254300 0.72824300 0.99977100 1 O O25 1 0.88863400 0.11500100 0.42506800 1 O O26 1 0.07147700 0.25441900 0.33736500 1 O O27 1 0.42790800 0.38243400 0.16716300 1 O O28 1 0.42852300 0.25441900 0.83736500 1 O O29 1 0.61136600 0.11500100 0.92506800 1 O O30 1 0.25745700 0.27175700 0.00022900 1 O O31 1 0.43476100 0.75841100 0.40482900 1 O O32 1 0.75745700 0.72824300 0.49977100 1 O O33 1 0.93476100 0.24158900 0.09517100 1 O O34 1 0.38863400 0.88499900 0.07493200 1 O O35 1 0.24254300 0.27175700 0.50022900 1 " 542028,mp-542028,False,0.0,-1.0055590935714278,2000,"# generated using pymatgen data_Ti3Al2NiN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.04283618 _cell_length_b 8.04283618 _cell_length_c 8.04283618 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al2NiN _chemical_formula_sum 'Ti12 Al8 Ni4 N4' _cell_volume 367.88549957 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.81461500 0.81461500 0.18538500 1 Ti Ti1 1 0.06461500 0.43538500 0.43538500 1 Ti Ti2 1 0.43538500 0.06461500 0.06461500 1 Ti Ti3 1 0.06461500 0.06461500 0.43538500 1 Ti Ti4 1 0.06461500 0.43538500 0.06461500 1 Ti Ti5 1 0.43538500 0.06461500 0.43538500 1 Ti Ti6 1 0.18538500 0.81461500 0.18538500 1 Ti Ti7 1 0.18538500 0.81461500 0.81461500 1 Ti Ti8 1 0.81461500 0.18538500 0.18538500 1 Ti Ti9 1 0.81461500 0.18538500 0.81461500 1 Ti Ti10 1 0.43538500 0.43538500 0.06461500 1 Ti Ti11 1 0.18538500 0.18538500 0.81461500 1 Al Al12 1 0.41717400 0.74847700 0.41717400 1 Al Al13 1 0.83282600 0.83282600 0.50152300 1 Al Al14 1 0.50152300 0.83282600 0.83282600 1 Al Al15 1 0.83282600 0.83282600 0.83282600 1 Al Al16 1 0.74847700 0.41717400 0.41717400 1 Al Al17 1 0.41717400 0.41717400 0.41717400 1 Al Al18 1 0.41717400 0.41717400 0.74847700 1 Al Al19 1 0.83282600 0.50152300 0.83282600 1 Ni Ni20 1 0.62500000 0.12500000 0.62500000 1 Ni Ni21 1 0.62500000 0.62500000 0.12500000 1 Ni Ni22 1 0.12500000 0.62500000 0.62500000 1 Ni Ni23 1 0.62500000 0.62500000 0.62500000 1 N N24 1 0.12500000 0.62500000 0.12500000 1 N N25 1 0.12500000 0.12500000 0.62500000 1 N N26 1 0.62500000 0.12500000 0.12500000 1 N N27 1 0.12500000 0.12500000 0.12500000 1 " 559432,mp-559432,False,0.2452762622222222,-1.574099897777777,2000,"# generated using pymatgen data_CF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20699100 _cell_length_b 6.37372703 _cell_length_c 6.72379312 _cell_angle_alpha 92.34148666 _cell_angle_beta 109.08003169 _cell_angle_gamma 94.32806398 _symmetry_Int_Tables_number 1 _chemical_formula_structural CF2 _chemical_formula_sum 'C6 F12' _cell_volume 250.06735113 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.54827700 0.82598900 0.76701800 1 C C1 1 0.45172300 0.17401100 0.23298200 1 C C2 1 0.34462400 0.74304200 0.63461100 1 C C3 1 0.65537600 0.25695800 0.36538900 1 C C4 1 0.25461500 0.28828400 0.10841700 1 C C5 1 0.74538500 0.71171600 0.89158300 1 F F6 1 0.69281500 0.49959500 0.87084200 1 F F7 1 0.72042400 0.46093600 0.40910600 1 F F8 1 0.81293100 0.77494100 0.10063800 1 F F9 1 0.93160800 0.75355300 0.82832800 1 F F10 1 0.30718500 0.50040500 0.12915800 1 F F11 1 0.18706900 0.22505900 0.89936200 1 F F12 1 0.06839200 0.24644700 0.17167200 1 F F13 1 0.59109000 0.03901800 0.79536300 1 F F14 1 0.18387900 0.86138500 0.53087100 1 F F15 1 0.27957600 0.53906400 0.59089400 1 F F16 1 0.81612100 0.13861500 0.46912900 1 F F17 1 0.40891000 0.96098200 0.20463700 1 " 542029,mp-542029,False,0.24103045014286106,-0.9474225489285715,2000,"# generated using pymatgen data_Ti3Al2NiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.04613271 _cell_length_b 8.04613271 _cell_length_c 8.04613271 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3Al2NiO _chemical_formula_sum 'Ti12 Al8 Ni4 O4' _cell_volume 368.33804269 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.56558400 0.93441600 0.56558400 1 Ti Ti1 1 0.31558400 0.68441600 0.68441600 1 Ti Ti2 1 0.68441600 0.31558400 0.31558400 1 Ti Ti3 1 0.31558400 0.68441600 0.31558400 1 Ti Ti4 1 0.68441600 0.68441600 0.31558400 1 Ti Ti5 1 0.31558400 0.31558400 0.68441600 1 Ti Ti6 1 0.56558400 0.56558400 0.93441600 1 Ti Ti7 1 0.93441600 0.56558400 0.56558400 1 Ti Ti8 1 0.56558400 0.93441600 0.93441600 1 Ti Ti9 1 0.93441600 0.93441600 0.56558400 1 Ti Ti10 1 0.68441600 0.31558400 0.68441600 1 Ti Ti11 1 0.93441600 0.56558400 0.93441600 1 Al Al12 1 0.33290100 0.33290100 0.33290100 1 Al Al13 1 0.24870400 0.91709900 0.91709900 1 Al Al14 1 0.91709900 0.24870400 0.91709900 1 Al Al15 1 0.91709900 0.91709900 0.24870400 1 Al Al16 1 0.33290100 0.00129600 0.33290100 1 Al Al17 1 0.33290100 0.33290100 0.00129600 1 Al Al18 1 0.00129600 0.33290100 0.33290100 1 Al Al19 1 0.91709900 0.91709900 0.91709900 1 Ni Ni20 1 0.12500000 0.12500000 0.12500000 1 Ni Ni21 1 0.62500000 0.12500000 0.12500000 1 Ni Ni22 1 0.12500000 0.62500000 0.12500000 1 Ni Ni23 1 0.12500000 0.12500000 0.62500000 1 O O24 1 0.62500000 0.62500000 0.62500000 1 O O25 1 0.12500000 0.62500000 0.62500000 1 O O26 1 0.62500000 0.12500000 0.62500000 1 O O27 1 0.62500000 0.62500000 0.12500000 1 " 1078378,mp-1078378,False,0.0,-0.9214959355555558,2000,"# generated using pymatgen data_YbInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58954854 _cell_length_b 7.58954854 _cell_length_c 4.01830700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000475 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbInPt _chemical_formula_sum 'Yb3 In3 Pt3' _cell_volume 200.44979257 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.40343900 0.00000000 0.00000000 1 Yb Yb1 1 0.00000000 0.40343900 0.00000000 1 Yb Yb2 1 0.59656100 0.59656100 0.00000000 1 In In3 1 0.73964400 0.00000000 0.50000000 1 In In4 1 0.00000000 0.73964400 0.50000000 1 In In5 1 0.26035600 0.26035600 0.50000000 1 Pt Pt6 1 0.33333300 0.66666700 0.50000000 1 Pt Pt7 1 0.66666700 0.33333300 0.50000000 1 Pt Pt8 1 0.00000000 0.00000000 0.00000000 1 " 542034,mp-542034,False,0.028573620805107502,-0.2287887571666668,2000,"# generated using pymatgen data_Pr5Co19B6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13873967 _cell_length_b 5.13873967 _cell_length_c 16.57020400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999572 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr5Co19B6 _chemical_formula_sum 'Pr5 Co19 B6' _cell_volume 378.94112380 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.50000000 1 Pr Pr1 1 0.00000000 0.00000000 0.29533500 1 Pr Pr2 1 0.00000000 0.00000000 0.70466500 1 Pr Pr3 1 0.00000000 0.00000000 0.09351500 1 Pr Pr4 1 0.00000000 0.00000000 0.90648500 1 Co Co5 1 0.50000000 0.00000000 0.41348400 1 Co Co6 1 0.50000000 0.50000000 0.41348400 1 Co Co7 1 0.00000000 0.50000000 0.41348400 1 Co Co8 1 0.50000000 0.00000000 0.58651600 1 Co Co9 1 0.50000000 0.50000000 0.58651600 1 Co Co10 1 0.00000000 0.50000000 0.58651600 1 Co Co11 1 0.33333300 0.66666700 0.29419600 1 Co Co12 1 0.66666700 0.33333300 0.29419600 1 Co Co13 1 0.66666700 0.33333300 0.70580400 1 Co Co14 1 0.33333300 0.66666700 0.70580400 1 Co Co15 1 0.50000000 0.00000000 0.17409200 1 Co Co16 1 0.50000000 0.50000000 0.17409200 1 Co Co17 1 0.00000000 0.50000000 0.17409200 1 Co Co18 1 0.50000000 0.00000000 0.82590800 1 Co Co19 1 0.50000000 0.50000000 0.82590800 1 Co Co20 1 0.00000000 0.50000000 0.82590800 1 Co Co21 1 0.50000000 0.00000000 0.00000000 1 Co Co22 1 0.50000000 0.50000000 0.00000000 1 Co Co23 1 0.00000000 0.50000000 0.00000000 1 B B24 1 0.33333300 0.66666700 0.50000000 1 B B25 1 0.66666700 0.33333300 0.50000000 1 B B26 1 0.33333300 0.66666700 0.08835900 1 B B27 1 0.66666700 0.33333300 0.08835900 1 B B28 1 0.66666700 0.33333300 0.91164100 1 B B29 1 0.33333300 0.66666700 0.91164100 1 " 643754,mp-643754,False,0.10354837200000677,-0.5241459440000007,2000,"# generated using pymatgen data_HgH2NCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49075600 _cell_length_b 5.10416000 _cell_length_c 6.81105300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgH2NCl _chemical_formula_sum 'Hg2 H4 N2 Cl2' _cell_volume 156.11980434 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.00000000 0.50000000 1 Hg Hg1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.81618000 0.36922400 0.25000000 1 H H3 1 0.81618000 0.63077600 0.75000000 1 H H4 1 0.18382000 0.63077600 0.75000000 1 H H5 1 0.18382000 0.36922400 0.25000000 1 N N6 1 0.00000000 0.24765800 0.25000000 1 N N7 1 0.00000000 0.75234200 0.75000000 1 Cl Cl8 1 0.50000000 0.72388200 0.25000000 1 Cl Cl9 1 0.50000000 0.27611800 0.75000000 1 " 643788,mp-643788,False,0.06738582599999798,-1.5307152618735633,2000,"# generated using pymatgen data_Na2Sn(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93476565 _cell_length_b 5.93476565 _cell_length_c 5.93476566 _cell_angle_alpha 67.84337859 _cell_angle_beta 67.84337859 _cell_angle_gamma 67.84337897 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Sn(HO)6 _chemical_formula_sum 'Na2 Sn1 H6 O6' _cell_volume 172.44505902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.61724300 0.61724300 0.61724300 1 Na Na1 1 0.38275700 0.38275700 0.38275700 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.08856300 0.83494600 0.45316400 1 H H4 1 0.45316400 0.08856300 0.83494600 1 H H5 1 0.83494600 0.45316400 0.08856300 1 H H6 1 0.91143700 0.16505400 0.54683600 1 H H7 1 0.54683600 0.91143700 0.16505400 1 H H8 1 0.16505400 0.54683600 0.91143700 1 O O9 1 0.29189800 0.17483800 0.79396400 1 O O10 1 0.79396400 0.29189800 0.17483800 1 O O11 1 0.17483800 0.79396400 0.29189800 1 O O12 1 0.70810200 0.82516200 0.20603600 1 O O13 1 0.20603600 0.70810200 0.82516200 1 O O14 1 0.82516200 0.20603600 0.70810200 1 " 727941,mp-727941,False,0.345802578092119,-2.7049081472631578,2000,"# generated using pymatgen data_KAl4(SiO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41256119 _cell_length_b 5.41256119 _cell_length_c 20.66672814 _cell_angle_alpha 87.39711320 _cell_angle_beta 87.39711320 _cell_angle_gamma 120.03619227 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAl4(SiO6)2 _chemical_formula_sum 'K2 Al8 Si4 O24' _cell_volume 521.97383747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.09754200 0.90245800 0.75000000 1 K K1 1 0.90245800 0.09754200 0.25000000 1 Al Al2 1 0.81245200 0.27767300 0.63675300 1 Al Al3 1 0.72232700 0.18754800 0.86324700 1 Al Al4 1 0.18754800 0.72232700 0.36324700 1 Al Al5 1 0.27767300 0.81245200 0.13675300 1 Al Al6 1 0.79726700 0.58439300 0.49995300 1 Al Al7 1 0.41560700 0.20273300 0.00004700 1 Al Al8 1 0.20273300 0.41560700 0.50004700 1 Al Al9 1 0.58439300 0.79726700 0.99995300 1 Si Si10 1 0.47202700 0.59197900 0.63783600 1 Si Si11 1 0.40802100 0.52797300 0.86216400 1 Si Si12 1 0.52797300 0.40802100 0.36216400 1 Si Si13 1 0.59197900 0.47202700 0.13783600 1 O O14 1 0.49459800 0.57109400 0.55518400 1 O O15 1 0.42890600 0.50540200 0.94481600 1 O O16 1 0.50540200 0.42890600 0.44481600 1 O O17 1 0.57109400 0.49459800 0.05518400 1 O O18 1 0.88991200 0.37041600 0.55158300 1 O O19 1 0.62958400 0.11008800 0.94841700 1 O O20 1 0.11008800 0.62958400 0.44841700 1 O O21 1 0.37041600 0.88991200 0.05158300 1 O O22 1 0.68422000 0.49257000 0.66709500 1 O O23 1 0.50743000 0.31578000 0.83290500 1 O O24 1 0.31578000 0.50743000 0.33290500 1 O O25 1 0.49257000 0.68422000 0.16709500 1 O O26 1 0.56478300 0.91484800 0.65409000 1 O O27 1 0.08515200 0.43521700 0.84591000 1 O O28 1 0.43521700 0.08515200 0.34591000 1 O O29 1 0.91484800 0.56478300 0.15409000 1 O O30 1 0.14437100 0.37147600 0.66598900 1 O O31 1 0.62852400 0.85562900 0.83401100 1 O O32 1 0.85562900 0.62852400 0.33401100 1 O O33 1 0.37147600 0.14437100 0.16598900 1 O O34 1 0.06400100 0.98947200 0.52746500 1 O O35 1 0.01052800 0.93599900 0.97253500 1 O O36 1 0.93599900 0.01052800 0.47253500 1 O O37 1 0.98947200 0.06400100 0.02746500 1 " 643801,mp-643801,False,0.0,-1.4542919497333335,2000,"# generated using pymatgen data_K2H6PbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87827151 _cell_length_b 5.87827151 _cell_length_c 5.87827107 _cell_angle_alpha 69.71338610 _cell_angle_beta 69.71338610 _cell_angle_gamma 69.71339029 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2H6PbO6 _chemical_formula_sum 'K2 H6 Pb1 O6' _cell_volume 172.67703851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.71441600 0.71441600 0.71441600 1 K K1 1 0.28558400 0.28558400 0.28558400 1 H H2 1 0.20234300 0.64663500 0.74329200 1 H H3 1 0.74329200 0.20234300 0.64663500 1 H H4 1 0.64663500 0.74329200 0.20234300 1 H H5 1 0.79765700 0.35336500 0.25670800 1 H H6 1 0.25670800 0.79765700 0.35336500 1 H H7 1 0.35336500 0.25670800 0.79765700 1 Pb Pb8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.21124600 0.82379600 0.68332500 1 O O10 1 0.68332500 0.21124600 0.82379600 1 O O11 1 0.82379600 0.68332500 0.21124600 1 O O12 1 0.78875400 0.17620400 0.31667500 1 O O13 1 0.31667500 0.78875400 0.17620400 1 O O14 1 0.17620400 0.31667500 0.78875400 1 " 727162,mp-727162,False,0.16867455770832862,-2.568287938263889,2000,"# generated using pymatgen data_MgPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24148194 _cell_length_b 10.24148194 _cell_length_c 8.92309696 _cell_angle_alpha 74.37759141 _cell_angle_beta 74.37759141 _cell_angle_gamma 45.95879933 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPO4 _chemical_formula_sum 'Mg8 P8 O32' _cell_volume 643.35523672 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.54629300 0.45370700 0.25000000 1 Mg Mg1 1 0.45370700 0.54629300 0.75000000 1 Mg Mg2 1 0.00000000 0.50000000 0.00000000 1 Mg Mg3 1 0.50000000 0.00000000 0.50000000 1 Mg Mg4 1 0.57876400 0.79510000 0.05980600 1 Mg Mg5 1 0.20490000 0.42123600 0.44019400 1 Mg Mg6 1 0.42123600 0.20490000 0.94019400 1 Mg Mg7 1 0.79510000 0.57876400 0.55980600 1 P P8 1 0.23568900 0.14360000 0.26538300 1 P P9 1 0.85640000 0.76431100 0.23461700 1 P P10 1 0.76431100 0.85640000 0.73461700 1 P P11 1 0.14360000 0.23568900 0.76538300 1 P P12 1 0.41860200 0.77487000 0.41500100 1 P P13 1 0.22513000 0.58139800 0.08499900 1 P P14 1 0.58139800 0.22513000 0.58499900 1 P P15 1 0.77487000 0.41860200 0.91500100 1 O O16 1 0.23749700 0.98524900 0.37009700 1 O O17 1 0.01475100 0.76250300 0.12990300 1 O O18 1 0.76250300 0.01475100 0.62990300 1 O O19 1 0.98524900 0.23749700 0.87009700 1 O O20 1 0.28699500 0.19492100 0.37053600 1 O O21 1 0.80507900 0.71300500 0.12946400 1 O O22 1 0.71300500 0.80507900 0.62946400 1 O O23 1 0.19492100 0.28699500 0.87053600 1 O O24 1 0.04940800 0.30142300 0.20769300 1 O O25 1 0.69857700 0.95059200 0.29230700 1 O O26 1 0.95059200 0.69857700 0.79230700 1 O O27 1 0.30142300 0.04940800 0.70769300 1 O O28 1 0.38967800 0.04928200 0.12935400 1 O O29 1 0.95071800 0.61032200 0.37064600 1 O O30 1 0.61032200 0.95071800 0.87064600 1 O O31 1 0.04928200 0.38967800 0.62935400 1 O O32 1 0.50037000 0.67969500 0.26410000 1 O O33 1 0.32030500 0.49963000 0.23590000 1 O O34 1 0.49963000 0.32030500 0.73590000 1 O O35 1 0.67969500 0.50037000 0.76410000 1 O O36 1 0.55167200 0.77857200 0.45848100 1 O O37 1 0.22142800 0.44832800 0.04151900 1 O O38 1 0.44832800 0.22142800 0.54151900 1 O O39 1 0.77857200 0.55167200 0.95848100 1 O O40 1 0.36049500 0.69322100 0.55103400 1 O O41 1 0.30677900 0.63950500 0.94896600 1 O O42 1 0.63950500 0.30677900 0.44896600 1 O O43 1 0.69322100 0.36049500 0.05103400 1 O O44 1 0.36397400 0.86318000 0.96291200 1 O O45 1 0.13682000 0.63602600 0.53708800 1 O O46 1 0.63602600 0.13682000 0.03708800 1 O O47 1 0.86318000 0.36397400 0.46291200 1 " 555059,mp-555059,False,0.0,-2.403624591041666,2000,"# generated using pymatgen data_TcSb(OF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.73213900 _cell_length_b 7.55426600 _cell_length_c 11.98165372 _cell_angle_alpha 54.00889737 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcSb(OF4)2 _chemical_formula_sum 'Tc4 Sb4 O8 F32' _cell_volume 785.96274554 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.67278700 0.53146900 0.83760600 1 Tc Tc1 1 0.17278700 0.46853100 0.66239400 1 Tc Tc2 1 0.32721300 0.46853100 0.16239400 1 Tc Tc3 1 0.82721300 0.53146900 0.33760600 1 Sb Sb4 1 0.02196200 0.09568900 0.18727500 1 Sb Sb5 1 0.52196200 0.90431100 0.31272500 1 Sb Sb6 1 0.47803800 0.09568900 0.68727500 1 Sb Sb7 1 0.97803800 0.90431100 0.81272500 1 O O8 1 0.53000100 0.47424900 0.80976000 1 O O9 1 0.46999900 0.52575100 0.19024000 1 O O10 1 0.25476000 0.71173700 0.07457500 1 O O11 1 0.96999900 0.47424900 0.30976000 1 O O12 1 0.24524000 0.71173700 0.57457500 1 O O13 1 0.03000100 0.52575100 0.69024000 1 O O14 1 0.75476000 0.28826300 0.42542500 1 O O15 1 0.74524000 0.28826300 0.92542500 1 F F16 1 0.01315500 0.21947700 0.99658500 1 F F17 1 0.63798800 0.55340000 0.98028200 1 F F18 1 0.24425400 0.33585600 0.83388400 1 F F19 1 0.96983100 0.02841700 0.62152300 1 F F20 1 0.48684500 0.21947700 0.49658500 1 F F21 1 0.36201200 0.44660000 0.01971800 1 F F22 1 0.53016900 0.02841700 0.12152300 1 F F23 1 0.34695200 0.30954800 0.64907700 1 F F24 1 0.88773400 0.88708400 0.22339900 1 F F25 1 0.25574600 0.33585600 0.33388400 1 F F26 1 0.46983100 0.97158300 0.87847700 1 F F27 1 0.75574600 0.66414400 0.16611600 1 F F28 1 0.60210600 0.29461400 0.66299000 1 F F29 1 0.51315500 0.78052300 0.50341500 1 F F30 1 0.38773400 0.11291600 0.27660100 1 F F31 1 0.61226600 0.88708400 0.72339900 1 F F32 1 0.35577800 0.89382300 0.71267100 1 F F33 1 0.03016900 0.97158300 0.37847700 1 F F34 1 0.85577800 0.10617700 0.78732900 1 F F35 1 0.39789400 0.70538600 0.33701000 1 F F36 1 0.98684500 0.78052300 0.00341500 1 F F37 1 0.15304800 0.30954800 0.14907700 1 F F38 1 0.13798800 0.44660000 0.51971800 1 F F39 1 0.10210600 0.70538600 0.83701000 1 F F40 1 0.64422200 0.10617700 0.28732900 1 F F41 1 0.11226600 0.11291600 0.77660100 1 F F42 1 0.84695200 0.69045200 0.85092300 1 F F43 1 0.74425400 0.66414400 0.66611600 1 F F44 1 0.14422200 0.89382300 0.21267100 1 F F45 1 0.86201200 0.55340000 0.48028200 1 F F46 1 0.89789400 0.29461400 0.16299000 1 F F47 1 0.65304800 0.69045200 0.35092300 1 " 643895,mp-643895,False,0.0,-0.29641512875478937,2000,"# generated using pymatgen data_Cs3MgH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74283410 _cell_length_b 8.74283410 _cell_length_c 8.74283410 _cell_angle_alpha 122.30328733 _cell_angle_beta 122.30328733 _cell_angle_gamma 86.05483681 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3MgH5 _chemical_formula_sum 'Cs6 Mg2 H10' _cell_volume 454.91730720 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.18242800 0.68242800 0.86485600 1 Cs Cs1 1 0.81757200 0.31757200 0.13514400 1 Cs Cs2 1 0.68242800 0.81757200 0.50000000 1 Cs Cs3 1 0.31757200 0.18242800 0.50000000 1 Cs Cs4 1 0.25000000 0.25000000 0.00000000 1 Cs Cs5 1 0.75000000 0.75000000 0.00000000 1 Mg Mg6 1 0.25000000 0.75000000 0.50000000 1 Mg Mg7 1 0.75000000 0.25000000 0.50000000 1 H H8 1 0.46257900 0.96257900 0.74925900 1 H H9 1 0.21331900 0.71331900 0.25074100 1 H H10 1 0.96257900 0.21331900 0.50000000 1 H H11 1 0.71331900 0.46257900 0.50000000 1 H H12 1 0.53742100 0.03742100 0.25074100 1 H H13 1 0.78668100 0.28668100 0.74925900 1 H H14 1 0.03742100 0.78668100 0.50000000 1 H H15 1 0.28668100 0.53742100 0.50000000 1 H H16 1 0.50000000 0.50000000 0.00000000 1 H H17 1 0.00000000 0.00000000 0.00000000 1 " 727093,mp-727093,False,0.6733701134368539,-0.5708465915760861,2000,"# generated using pymatgen data_CuC9S2NF10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.75484682 _cell_length_b 9.75484682 _cell_length_c 9.56589160 _cell_angle_alpha 78.54355563 _cell_angle_beta 78.54355563 _cell_angle_gamma 68.04127945 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuC9S2NF10 _chemical_formula_sum 'Cu2 C18 S4 N2 F20' _cell_volume 819.62621756 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.06341200 0.93658800 0.75000000 1 Cu Cu1 1 0.93658800 0.06341200 0.25000000 1 C C2 1 0.10372000 0.73566900 0.69459100 1 C C3 1 0.26433100 0.89628000 0.80540900 1 C C4 1 0.89628000 0.26433100 0.30540900 1 C C5 1 0.73566900 0.10372000 0.19459100 1 C C6 1 0.05212200 0.62660100 0.81783200 1 C C7 1 0.37339900 0.94787800 0.68216800 1 C C8 1 0.94787800 0.37339900 0.18216800 1 C C9 1 0.62660100 0.05212200 0.31783200 1 C C10 1 0.55504000 0.29552800 0.77137100 1 C C11 1 0.70447200 0.44496000 0.72862900 1 C C12 1 0.44496000 0.70447200 0.22862900 1 C C13 1 0.29552800 0.55504000 0.27137100 1 C C14 1 0.43817600 0.27016900 0.84099900 1 C C15 1 0.72983100 0.56182400 0.65900100 1 C C16 1 0.56182400 0.72983100 0.15900100 1 C C17 1 0.27016900 0.43817600 0.34099900 1 C C18 1 0.82239600 0.17760400 0.75000000 1 C C19 1 0.17760400 0.82239600 0.25000000 1 S S20 1 0.81644100 0.02132500 0.71105900 1 S S21 1 0.97867500 0.18355900 0.78894100 1 S S22 1 0.18355900 0.97867500 0.28894100 1 S S23 1 0.02132500 0.81644100 0.21105900 1 N N24 1 0.68538100 0.31461900 0.75000000 1 N N25 1 0.31461900 0.68538100 0.25000000 1 F F26 1 0.24960700 0.66397500 0.64389400 1 F F27 1 0.33602500 0.75039300 0.85610600 1 F F28 1 0.75039300 0.33602500 0.35610600 1 F F29 1 0.66397500 0.24960700 0.14389400 1 F F30 1 0.02375000 0.75799700 0.58247200 1 F F31 1 0.24200300 0.97625000 0.91752800 1 F F32 1 0.97625000 0.24200300 0.41752800 1 F F33 1 0.75799700 0.02375000 0.08247200 1 F F34 1 0.90354400 0.68648900 0.86166300 1 F F35 1 0.31351100 0.09645600 0.63833700 1 F F36 1 0.09645600 0.31351100 0.13833700 1 F F37 1 0.68648900 0.90354400 0.36166300 1 F F38 1 0.08014700 0.49474400 0.77257700 1 F F39 1 0.50525600 0.91985300 0.72742300 1 F F40 1 0.91985300 0.50525600 0.22742300 1 F F41 1 0.49474400 0.08014700 0.27257700 1 F F42 1 0.12486900 0.60022200 0.93277900 1 F F43 1 0.39977800 0.87513100 0.56722100 1 F F44 1 0.87513100 0.39977800 0.06722100 1 F F45 1 0.60022200 0.12486900 0.43277900 1 " 727084,mp-727084,False,0.4245223808333316,-1.5009770995833331,2000,"# generated using pymatgen data_Rb2CdC2Cl2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11666400 _cell_length_b 11.05149800 _cell_length_c 15.82654700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CdC2Cl2O5 _chemical_formula_sum 'Rb8 Cd4 C8 Cl8 O20' _cell_volume 1069.84767148 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.16209200 0.11131700 0.61439900 1 Rb Rb1 1 0.83790800 0.88868300 0.11439900 1 Rb Rb2 1 0.16209200 0.38868300 0.38560100 1 Rb Rb3 1 0.83790800 0.61131700 0.88560100 1 Rb Rb4 1 0.83790800 0.88868300 0.38560100 1 Rb Rb5 1 0.16209200 0.11131700 0.88560100 1 Rb Rb6 1 0.83790800 0.61131700 0.61439900 1 Rb Rb7 1 0.16209200 0.38868300 0.11439900 1 Cd Cd8 1 0.64889500 0.91405800 0.75000000 1 Cd Cd9 1 0.35110500 0.08594200 0.25000000 1 Cd Cd10 1 0.64889500 0.58594200 0.25000000 1 Cd Cd11 1 0.35110500 0.41405800 0.75000000 1 C C12 1 0.31105800 0.70123000 0.75000000 1 C C13 1 0.68894200 0.29877000 0.25000000 1 C C14 1 0.31105800 0.79877000 0.25000000 1 C C15 1 0.68894200 0.20123000 0.75000000 1 C C16 1 0.17167500 0.82040600 0.75000000 1 C C17 1 0.82832500 0.17959400 0.25000000 1 C C18 1 0.17167500 0.67959400 0.25000000 1 C C19 1 0.82832500 0.32040600 0.75000000 1 Cl Cl20 1 0.65887700 0.91473800 0.91501500 1 Cl Cl21 1 0.34112300 0.08526200 0.41501500 1 Cl Cl22 1 0.65887700 0.58526200 0.08498500 1 Cl Cl23 1 0.34112300 0.41473800 0.58498500 1 Cl Cl24 1 0.34112300 0.08526200 0.08498500 1 Cl Cl25 1 0.65887700 0.91473800 0.58498500 1 Cl Cl26 1 0.34112300 0.41473800 0.91501500 1 Cl Cl27 1 0.65887700 0.58526200 0.41501500 1 O O28 1 0.19975900 0.60422900 0.75000000 1 O O29 1 0.80024100 0.39577100 0.25000000 1 O O30 1 0.19975900 0.89577100 0.25000000 1 O O31 1 0.80024100 0.10422900 0.75000000 1 O O32 1 0.96749200 0.80324800 0.75000000 1 O O33 1 0.03250800 0.19675200 0.25000000 1 O O34 1 0.96749200 0.69675200 0.25000000 1 O O35 1 0.03250800 0.30324800 0.75000000 1 O O36 1 0.26776700 0.92203900 0.75000000 1 O O37 1 0.73223300 0.07796100 0.25000000 1 O O38 1 0.26776700 0.57796100 0.25000000 1 O O39 1 0.73223300 0.42203900 0.75000000 1 O O40 1 0.51698200 0.70908200 0.75000000 1 O O41 1 0.48301800 0.29091800 0.25000000 1 O O42 1 0.51698200 0.79091800 0.25000000 1 O O43 1 0.48301800 0.20908200 0.75000000 1 O O44 1 0.78022000 0.25000000 0.50000000 1 O O45 1 0.21978000 0.75000000 0.00000000 1 O O46 1 0.21978000 0.75000000 0.50000000 1 O O47 1 0.78022000 0.25000000 0.00000000 1 " 553243,mp-553243,False,0.0,-2.4036058767708326,2000,"# generated using pymatgen data_YBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91967400 _cell_length_b 3.91967400 _cell_length_c 9.34170300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBi2BrO4 _chemical_formula_sum 'Y1 Bi2 Br1 O4' _cell_volume 143.52447007 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.73133900 1 Bi Bi2 1 0.50000000 0.50000000 0.26866100 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.85126500 1 O O5 1 0.00000000 0.50000000 0.14873500 1 O O6 1 0.50000000 0.00000000 0.14873500 1 O O7 1 0.00000000 0.50000000 0.85126500 1 " 643898,mp-643898,False,0.0,-2.582749542222222,2000,"# generated using pymatgen data_CaP2H2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53090768 _cell_length_b 5.53090768 _cell_length_c 9.90187694 _cell_angle_alpha 82.75936104 _cell_angle_beta 82.75936104 _cell_angle_gamma 94.69799836 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaP2H2O7 _chemical_formula_sum 'Ca2 P4 H4 O14' _cell_volume 296.62060719 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.50000000 1 P P2 1 0.22325400 0.45117200 0.19039100 1 P P3 1 0.54882800 0.77674600 0.30960900 1 P P4 1 0.77674600 0.54882800 0.80960900 1 P P5 1 0.45117200 0.22325400 0.69039100 1 H H6 1 0.92083900 0.50623400 0.34814800 1 H H7 1 0.49376600 0.07916100 0.15185200 1 H H8 1 0.07916100 0.49376600 0.65185200 1 H H9 1 0.50623400 0.92083900 0.84814800 1 O O10 1 0.27006700 0.22472800 0.12321300 1 O O11 1 0.77527200 0.72993300 0.37678700 1 O O12 1 0.72993300 0.77527200 0.87678700 1 O O13 1 0.22472800 0.27006700 0.62321300 1 O O14 1 0.02613400 0.36759700 0.32510100 1 O O15 1 0.63240300 0.97386600 0.17489900 1 O O16 1 0.97386600 0.63240300 0.67489900 1 O O17 1 0.36759700 0.02613400 0.82510100 1 O O18 1 0.14896200 0.66811200 0.10489400 1 O O19 1 0.33188800 0.85103800 0.39510600 1 O O20 1 0.85103800 0.33188800 0.89510600 1 O O21 1 0.66811200 0.14896200 0.60489400 1 O O22 1 0.47617100 0.52382900 0.25000000 1 O O23 1 0.52382900 0.47617100 0.75000000 1 " 643743,mp-643743,False,0.06150034781250202,-0.9985847274999995,2000,"# generated using pymatgen data_CuHClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82727500 _cell_length_b 5.67381300 _cell_length_c 6.00858545 _cell_angle_alpha 65.62407301 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHClO _chemical_formula_sum 'Cu4 H4 Cl4 O4' _cell_volume 212.00442541 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.62147000 0.22924100 0.01138200 1 Cu Cu1 1 0.12147000 0.27075900 0.98861800 1 Cu Cu2 1 0.37853000 0.77075900 0.98861800 1 Cu Cu3 1 0.87853000 0.72924100 0.01138200 1 H H4 1 0.64052700 0.00596800 0.69865300 1 H H5 1 0.14052700 0.49403200 0.30134700 1 H H6 1 0.35947300 0.99403200 0.30134700 1 H H7 1 0.85947300 0.50596800 0.69865300 1 Cl Cl8 1 0.59310200 0.37015300 0.31553400 1 Cl Cl9 1 0.09310200 0.12984700 0.68446600 1 Cl Cl10 1 0.40689800 0.62984700 0.68446600 1 Cl Cl11 1 0.90689800 0.87015300 0.31553400 1 O O12 1 0.63866200 0.94486700 0.87809900 1 O O13 1 0.13866200 0.55513300 0.12190100 1 O O14 1 0.36133800 0.05513300 0.12190100 1 O O15 1 0.86133800 0.44486700 0.87809900 1 " 560120,mp-560120,False,0.0,-1.0935275233212347,2000,"# generated using pymatgen data_Na2Pd(NO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96496400 _cell_length_b 7.23896500 _cell_length_c 9.15966263 _cell_angle_alpha 88.23318728 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Pd(NO3)4 _chemical_formula_sum 'Na4 Pd2 N8 O24' _cell_volume 527.87762412 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.06364100 0.22305200 0.38206500 1 Na Na1 1 0.93635900 0.77694800 0.61793500 1 Na Na2 1 0.43635900 0.22305200 0.88206500 1 Na Na3 1 0.56364100 0.77694800 0.11793500 1 Pd Pd4 1 0.00000000 0.50000000 0.00000000 1 Pd Pd5 1 0.50000000 0.50000000 0.50000000 1 N N6 1 0.89487500 0.64567400 0.27724600 1 N N7 1 0.60512500 0.64567400 0.77724600 1 N N8 1 0.28707300 0.81724900 0.43564500 1 N N9 1 0.10512500 0.35432600 0.72275400 1 N N10 1 0.78707300 0.18275100 0.06435500 1 N N11 1 0.71292700 0.18275100 0.56435500 1 N N12 1 0.39487500 0.35432600 0.22275400 1 N N13 1 0.21292700 0.81724900 0.93564500 1 O O14 1 0.14737500 0.35304000 0.86288800 1 O O15 1 0.89315300 0.15198900 0.16084500 1 O O16 1 0.01700100 0.55233600 0.32095600 1 O O17 1 0.69503900 0.32240000 0.46961800 1 O O18 1 0.39315300 0.84801100 0.33915500 1 O O19 1 0.34255800 0.91254200 0.95232800 1 O O20 1 0.35262500 0.35304000 0.36288800 1 O O21 1 0.98299900 0.44766400 0.67904400 1 O O22 1 0.69439800 0.74198400 0.85634700 1 O O23 1 0.19503900 0.67760000 0.03038200 1 O O24 1 0.80560200 0.74198400 0.35634700 1 O O25 1 0.10684700 0.84801100 0.83915500 1 O O26 1 0.80496100 0.32240000 0.96961800 1 O O27 1 0.48299900 0.55233600 0.82095600 1 O O28 1 0.64737500 0.64696000 0.63711200 1 O O29 1 0.60684700 0.15198900 0.66084500 1 O O30 1 0.30496100 0.67760000 0.53038200 1 O O31 1 0.85262500 0.64696000 0.13711200 1 O O32 1 0.65744200 0.08745800 0.04767200 1 O O33 1 0.19439800 0.25801600 0.64365300 1 O O34 1 0.51700100 0.44766400 0.17904400 1 O O35 1 0.15744200 0.91254200 0.45232800 1 O O36 1 0.84255800 0.08745800 0.54767200 1 O O37 1 0.30560200 0.25801600 0.14365300 1 " 863018,mp-863018,False,0.003490060276786444,-0.3786970503571427,2000,"# generated using pymatgen data_SiH9C3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98840600 _cell_length_b 6.60899100 _cell_length_c 6.92125820 _cell_angle_alpha 88.95633872 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH9C3Cl _chemical_formula_sum 'Si2 H18 C6 Cl2' _cell_volume 365.34930672 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.75000000 0.31491900 0.31459300 1 Si Si1 1 0.25000000 0.68508100 0.68540700 1 H H2 1 0.94718600 0.29733300 0.03627900 1 H H3 1 0.55281400 0.29733300 0.03627900 1 H H4 1 0.95317200 0.07210200 0.18125700 1 H H5 1 0.54682800 0.07210200 0.18125700 1 H H6 1 0.44325200 0.29427400 0.26067700 1 H H7 1 0.05674800 0.29427400 0.26067700 1 H H8 1 0.36186500 0.71013700 0.35147600 1 H H9 1 0.13813500 0.71013700 0.35147600 1 H H10 1 0.25000000 0.93334500 0.41226200 1 H H11 1 0.75000000 0.06665500 0.58773800 1 H H12 1 0.86186500 0.28986300 0.64852400 1 H H13 1 0.63813500 0.28986300 0.64852400 1 H H14 1 0.94325200 0.70572600 0.73932300 1 H H15 1 0.55674800 0.70572600 0.73932300 1 H H16 1 0.45317200 0.92789800 0.81874300 1 H H17 1 0.04682800 0.92789800 0.81874300 1 H H18 1 0.44718600 0.70266700 0.96372100 1 H H19 1 0.05281400 0.70266700 0.96372100 1 C C20 1 0.94504200 0.23829000 0.18577400 1 C C21 1 0.55495800 0.23829000 0.18577400 1 C C22 1 0.25000000 0.76708400 0.42538300 1 C C23 1 0.75000000 0.23291600 0.57461700 1 C C24 1 0.44504200 0.76171000 0.81422600 1 C C25 1 0.05495800 0.76171000 0.81422600 1 Cl Cl26 1 0.75000000 0.63551000 0.31528400 1 Cl Cl27 1 0.25000000 0.36449000 0.68471600 1 " 560117,mp-560117,False,0.0,-2.5762233563441885,2000,"# generated using pymatgen data_CsMn(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.84409000 _cell_length_b 5.33326500 _cell_length_c 7.55547483 _cell_angle_alpha 77.75625500 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMn(PO3)4 _chemical_formula_sum 'Cs2 Mn2 P8 O24' _cell_volume 545.16368063 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00118900 0.38396200 0.83389300 1 Cs Cs1 1 0.50118900 0.61603800 0.16610700 1 Mn Mn2 1 0.23523500 0.50191300 0.48640600 1 Mn Mn3 1 0.73523500 0.49808700 0.51359400 1 P P4 1 0.87542100 0.99657900 0.44529800 1 P P5 1 0.81948300 0.78953800 0.13685100 1 P P6 1 0.37542100 0.00342100 0.55470200 1 P P7 1 0.17846200 0.86202200 0.09717300 1 P P8 1 0.09511200 0.99988900 0.42695800 1 P P9 1 0.59511200 0.00011100 0.57304200 1 P P10 1 0.67846200 0.13797800 0.90282700 1 P P11 1 0.31948300 0.21046200 0.86314900 1 O O12 1 0.15497400 0.77980400 0.53287800 1 O O13 1 0.10464100 0.25480900 0.47623700 1 O O14 1 0.61297600 0.97442500 0.78636300 1 O O15 1 0.98584100 0.89664800 0.45641200 1 O O16 1 0.86683100 0.24692500 0.50201300 1 O O17 1 0.84855200 0.02696700 0.23556800 1 O O18 1 0.11297600 0.02557500 0.21363700 1 O O19 1 0.62349600 0.17049100 0.06351100 1 O O20 1 0.12349600 0.82950900 0.93648900 1 O O21 1 0.23983500 0.36314900 0.74648100 1 O O22 1 0.36683100 0.75307500 0.49798700 1 O O23 1 0.60464100 0.74519100 0.52376300 1 O O24 1 0.65497400 0.22019600 0.46712200 1 O O25 1 0.48584100 0.10335200 0.54358800 1 O O26 1 0.26990700 0.05459800 0.04572900 1 O O27 1 0.90667100 0.65988300 0.08920100 1 O O28 1 0.72035700 0.37180400 0.77373600 1 O O29 1 0.76990700 0.94540200 0.95427100 1 O O30 1 0.40667100 0.34011700 0.91079900 1 O O31 1 0.82078000 0.77006900 0.55886900 1 O O32 1 0.32078000 0.22993100 0.44113100 1 O O33 1 0.34855200 0.97303300 0.76443200 1 O O34 1 0.73983500 0.63685100 0.25351900 1 O O35 1 0.22035700 0.62819600 0.22626400 1 " 574486,mp-574486,False,0.26766288483333156,0.267662884833333,2000,"# generated using pymatgen data_Ag2CN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03214200 _cell_length_b 6.84510300 _cell_length_c 7.38201494 _cell_angle_alpha 78.57178323 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2CN2 _chemical_formula_sum 'Ag8 C4 N8' _cell_volume 298.76485988 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.68968200 0.31621800 0.67706100 1 Ag Ag1 1 0.31031800 0.68378200 0.32293900 1 Ag Ag2 1 0.00000000 0.50000000 0.00000000 1 Ag Ag3 1 0.81031800 0.81621800 0.67706100 1 Ag Ag4 1 0.00000000 0.00000000 0.00000000 1 Ag Ag5 1 0.18968200 0.18378200 0.32293900 1 Ag Ag6 1 0.50000000 0.50000000 0.00000000 1 Ag Ag7 1 0.50000000 0.00000000 0.00000000 1 C C8 1 0.31313900 0.80751500 0.71010800 1 C C9 1 0.18686100 0.30751500 0.71010800 1 C C10 1 0.81313900 0.69248500 0.28989200 1 C C11 1 0.68686100 0.19248500 0.28989200 1 N N12 1 0.97901800 0.70976900 0.18120300 1 N N13 1 0.33856500 0.32156000 0.60094300 1 N N14 1 0.83856500 0.17844000 0.39905700 1 N N15 1 0.47901800 0.79023100 0.81879700 1 N N16 1 0.52098200 0.20976900 0.18120300 1 N N17 1 0.66143500 0.67844000 0.39905700 1 N N18 1 0.16143500 0.82156000 0.60094300 1 N N19 1 0.02098200 0.29023100 0.81879700 1 " 574448,mp-574448,False,0.0,-1.7521881571093747,2000,"# generated using pymatgen data_RbGd2CuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52378643 _cell_length_b 7.52378643 _cell_length_c 14.51504000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.72993019 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGd2CuSe4 _chemical_formula_sum 'Rb2 Gd4 Cu2 Se8' _cell_volume 438.69208968 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.89051100 0.10948900 0.75000000 1 Rb Rb1 1 0.10948900 0.89051100 0.25000000 1 Gd Gd2 1 0.36588200 0.63411800 0.06280000 1 Gd Gd3 1 0.63411800 0.36588200 0.56280000 1 Gd Gd4 1 0.63411800 0.36588200 0.93720000 1 Gd Gd5 1 0.36588200 0.63411800 0.43720000 1 Cu Cu6 1 0.16290400 0.83709600 0.75000000 1 Cu Cu7 1 0.83709600 0.16290400 0.25000000 1 Se Se8 1 0.42837900 0.57162100 0.25000000 1 Se Se9 1 0.73824300 0.26175700 0.11049300 1 Se Se10 1 0.26175700 0.73824300 0.61049300 1 Se Se11 1 0.00000000 0.00000000 0.00000000 1 Se Se12 1 0.26175700 0.73824300 0.88950700 1 Se Se13 1 0.73824300 0.26175700 0.38950700 1 Se Se14 1 0.00000000 0.00000000 0.50000000 1 Se Se15 1 0.57162100 0.42837900 0.75000000 1 " 23134,mp-23134,False,0.005602433750005353,-2.5315627177500004,2000,"# generated using pymatgen data_Mg2VBiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52463400 _cell_length_b 8.01462700 _cell_length_c 12.49227700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2VBiO6 _chemical_formula_sum 'Mg8 V4 Bi4 O24' _cell_volume 553.13155220 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.25000000 0.18780400 0.40524900 1 Mg Mg1 1 0.74999900 0.81219700 0.59475100 1 Mg Mg2 1 0.74999900 0.68780300 0.09475100 1 Mg Mg3 1 0.25000000 0.31219700 0.90524900 1 Mg Mg4 1 0.74999900 0.19876000 0.58473700 1 Mg Mg5 1 0.74999900 0.30123900 0.08473800 1 Mg Mg6 1 0.25000000 0.69876000 0.91526300 1 Mg Mg7 1 0.25000000 0.80124000 0.41526300 1 V V8 1 0.25000000 0.01866700 0.69841100 1 V V9 1 0.74999900 0.51866700 0.80158900 1 V V10 1 0.74999900 0.98133400 0.30159000 1 V V11 1 0.25000000 0.48133300 0.19841100 1 Bi Bi12 1 0.74999900 0.51272400 0.40928700 1 Bi Bi13 1 0.25000000 0.48727600 0.59071300 1 Bi Bi14 1 0.25000000 0.01272300 0.09071400 1 Bi Bi15 1 0.74999900 0.98727700 0.90928700 1 O O16 1 0.74999900 0.78915100 0.24077900 1 O O17 1 0.25000000 0.21084900 0.75922000 1 O O18 1 0.25000000 0.28915100 0.25922000 1 O O19 1 0.74999900 0.71084800 0.74078000 1 O O20 1 0.25000000 0.63655200 0.29352400 1 O O21 1 0.74999900 0.36344800 0.70647600 1 O O22 1 0.74999900 0.13655200 0.20647600 1 O O23 1 0.25000000 0.86344800 0.79352400 1 O O24 1 0.50210700 0.67131700 0.50738200 1 O O25 1 0.00210600 0.32868300 0.49261800 1 O O26 1 0.49789500 0.17131700 0.99261800 1 O O27 1 0.99789300 0.82868300 0.00738200 1 O O28 1 0.49789500 0.32868300 0.49261800 1 O O29 1 0.99789300 0.67131700 0.50738200 1 O O30 1 0.50210700 0.82868300 0.00738200 1 O O31 1 0.00210600 0.17131700 0.99261800 1 O O32 1 0.98966600 0.00656100 0.61727900 1 O O33 1 0.48966500 0.99343900 0.38272100 1 O O34 1 0.01033600 0.50656100 0.88272100 1 O O35 1 0.51033400 0.49344000 0.11728000 1 O O36 1 0.48966500 0.50656100 0.88272100 1 O O37 1 0.51033400 0.00656100 0.61727900 1 O O38 1 0.98966600 0.49344000 0.11728000 1 O O39 1 0.01033600 0.99343900 0.38272100 1 " 574060,mp-574060,False,0.38551494291666977,-0.13935854621666693,2000,"# generated using pymatgen data_KB(CN)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83614711 _cell_length_b 8.83614711 _cell_length_c 8.83614711 _cell_angle_alpha 132.32384132 _cell_angle_beta 132.32384132 _cell_angle_gamma 69.71803312 _symmetry_Int_Tables_number 1 _chemical_formula_structural KB(CN)4 _chemical_formula_sum 'K2 B2 C8 N8' _cell_volume 369.87236894 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.25000000 0.50000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.50000000 0.50000000 0.00000000 1 B B3 1 0.25000000 0.75000000 0.50000000 1 C C4 1 0.46426700 0.91384700 0.75378600 1 C C5 1 0.66384700 0.41006100 0.94958000 1 C C6 1 0.46048100 0.71426700 0.05042000 1 C C7 1 0.28951900 0.53573300 0.44958000 1 C C8 1 0.16006100 0.71048100 0.24621400 1 C C9 1 0.58993900 0.53951900 0.25378600 1 C C10 1 0.08615300 0.83993900 0.55042000 1 C C11 1 0.28573300 0.33615300 0.74621400 1 N N12 1 0.78297400 0.34035600 0.91056400 1 N N13 1 0.65964400 0.57020800 0.44261800 1 N N14 1 0.96702600 0.90964400 0.58943600 1 N N15 1 0.42979200 0.87241000 0.08943600 1 N N16 1 0.12759000 0.21702600 0.55738200 1 N N17 1 0.09035600 0.67979200 0.05738200 1 N N18 1 0.32020800 0.37759000 0.41056400 1 N N19 1 0.62241000 0.03297400 0.94261800 1 " 602328,mp-602328,False,0.0023216854666658904,-0.7620204789999996,2000,"# generated using pymatgen data_Ce(InPt)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49789500 _cell_length_b 10.33943600 _cell_length_c 10.38324432 _cell_angle_alpha 62.81888056 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce(InPt)2 _chemical_formula_sum 'Ce4 In8 Pt8' _cell_volume 429.55410686 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.75000000 0.40172500 0.29013000 1 Ce Ce1 1 0.75000000 0.04676300 0.20494300 1 Ce Ce2 1 0.25000000 0.59827500 0.70987000 1 Ce Ce3 1 0.25000000 0.95323700 0.79505700 1 In In4 1 0.75000000 0.88276500 0.57293500 1 In In5 1 0.25000000 0.59294400 0.03889400 1 In In6 1 0.75000000 0.40705600 0.96110600 1 In In7 1 0.75000000 0.64581900 0.44697300 1 In In8 1 0.25000000 0.11723500 0.42706500 1 In In9 1 0.75000000 0.76927700 0.10117900 1 In In10 1 0.25000000 0.35418100 0.55302700 1 In In11 1 0.25000000 0.23072300 0.89882100 1 Pt Pt12 1 0.75000000 0.38005700 0.70316000 1 Pt Pt13 1 0.25000000 0.61994300 0.29684000 1 Pt Pt14 1 0.75000000 0.15687000 0.58019800 1 Pt Pt15 1 0.75000000 0.70765700 0.86193700 1 Pt Pt16 1 0.25000000 0.84313000 0.41980200 1 Pt Pt17 1 0.25000000 0.29234300 0.13806300 1 Pt Pt18 1 0.75000000 0.06854300 0.89630300 1 Pt Pt19 1 0.25000000 0.93145700 0.10369700 1 " 574004,mp-574004,False,0.0,-0.4945548769444454,2000,"# generated using pymatgen data_GdMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.36338794 _cell_length_b 7.36338794 _cell_length_c 4.48870800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999949 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMgGa _chemical_formula_sum 'Gd3 Mg3 Ga3' _cell_volume 210.76929972 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.42484500 0.42484500 0.00000000 1 Gd Gd1 1 0.00000000 0.57515500 0.00000000 1 Gd Gd2 1 0.57515500 0.00000000 0.00000000 1 Mg Mg3 1 0.24370700 0.00000000 0.50000000 1 Mg Mg4 1 0.75629300 0.75629300 0.50000000 1 Mg Mg5 1 0.00000000 0.24370700 0.50000000 1 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 Ga Ga7 1 0.66666700 0.33333300 0.50000000 1 Ga Ga8 1 0.33333300 0.66666700 0.50000000 1 " 23115,mp-23115,False,0.02727679761905666,-2.4256455654761906,2000,"# generated using pymatgen data_Sr2CoClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87953800 _cell_length_b 3.87953800 _cell_length_c 14.96024900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoClO3 _chemical_formula_sum 'Sr4 Co2 Cl2 O6' _cell_volume 225.16394145 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.09216900 1 Sr Sr1 1 0.50000000 0.00000000 0.90783100 1 Sr Sr2 1 0.00000000 0.50000000 0.33823200 1 Sr Sr3 1 0.50000000 0.00000000 0.66176800 1 Co Co4 1 0.50000000 0.00000000 0.20734900 1 Co Co5 1 0.00000000 0.50000000 0.79265100 1 Cl Cl6 1 0.50000000 0.00000000 0.42055100 1 Cl Cl7 1 0.00000000 0.50000000 0.57944900 1 O O8 1 0.00000000 0.50000000 0.92651200 1 O O9 1 0.50000000 0.00000000 0.07348800 1 O O10 1 0.50000000 0.50000000 0.77331500 1 O O11 1 0.50000000 0.50000000 0.22668500 1 O O12 1 0.00000000 0.00000000 0.22668500 1 O O13 1 0.00000000 0.00000000 0.77331500 1 " 23091,mp-23091,False,0.00014109499999825914,-2.452866900000001,2000,"# generated using pymatgen data_Ba2BiSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10300196 _cell_length_b 6.10300196 _cell_length_c 6.10300272 _cell_angle_alpha 60.47829475 _cell_angle_beta 60.47829475 _cell_angle_gamma 60.47829640 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2BiSbO6 _chemical_formula_sum 'Ba2 Bi1 Sb1 O6' _cell_volume 162.47461756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25129600 0.25129600 0.25129600 1 Ba Ba1 1 0.74870400 0.74870400 0.74870400 1 Bi Bi2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.72870400 0.22114800 0.31498300 1 O O5 1 0.22114800 0.31498300 0.72870400 1 O O6 1 0.31498300 0.72870400 0.22114800 1 O O7 1 0.27129600 0.77885200 0.68501700 1 O O8 1 0.68501700 0.27129600 0.77885200 1 O O9 1 0.77885200 0.68501700 0.27129600 1 " 572598,mp-572598,False,0.0,-1.075181340443008,2000,"# generated using pymatgen data_Cs2Ge2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.46048501 _cell_length_b 11.46048501 _cell_length_c 9.67154260 _cell_angle_alpha 79.24455986 _cell_angle_beta 79.24455986 _cell_angle_gamma 90.40521088 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ge2S5 _chemical_formula_sum 'Cs8 Ge8 S20' _cell_volume 1224.89190028 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.93905100 0.79284600 0.13942700 1 Cs Cs1 1 0.06094900 0.20715400 0.86057300 1 Cs Cs2 1 0.47968900 0.21145700 0.87015100 1 Cs Cs3 1 0.78854300 0.52031100 0.62984900 1 Cs Cs4 1 0.20715400 0.06094900 0.36057300 1 Cs Cs5 1 0.79284600 0.93905100 0.63942700 1 Cs Cs6 1 0.21145700 0.47968900 0.37015100 1 Cs Cs7 1 0.52031100 0.78854300 0.12984900 1 Ge Ge8 1 0.14170300 0.73072900 0.61976300 1 Ge Ge9 1 0.53053300 0.26538900 0.39446700 1 Ge Ge10 1 0.85829700 0.26927100 0.38023700 1 Ge Ge11 1 0.26927100 0.85829700 0.88023700 1 Ge Ge12 1 0.46946700 0.73461100 0.60553300 1 Ge Ge13 1 0.26538900 0.53053300 0.89446700 1 Ge Ge14 1 0.73461100 0.46946700 0.10553300 1 Ge Ge15 1 0.73072900 0.14170300 0.11976300 1 S S16 1 0.54836800 0.11958100 0.26041200 1 S S17 1 0.36133600 0.24217100 0.53578500 1 S S18 1 0.87805900 0.12194100 0.25000000 1 S S19 1 0.75782900 0.63866400 0.96421500 1 S S20 1 0.98666100 0.24667300 0.51753400 1 S S21 1 0.24316400 0.67669900 0.02733200 1 S S22 1 0.55239300 0.44760700 0.25000000 1 S S23 1 0.44760700 0.55239300 0.75000000 1 S S24 1 0.11958100 0.54836800 0.76041200 1 S S25 1 0.32330100 0.75683600 0.47266800 1 S S26 1 0.01333900 0.75332700 0.48246600 1 S S27 1 0.88041900 0.45163200 0.23958800 1 S S28 1 0.24667300 0.98666100 0.01753400 1 S S29 1 0.12194100 0.87805900 0.75000000 1 S S30 1 0.24217100 0.36133600 0.03578500 1 S S31 1 0.75332700 0.01333900 0.98246600 1 S S32 1 0.45163200 0.88041900 0.73958800 1 S S33 1 0.63866400 0.75782900 0.46421500 1 S S34 1 0.75683600 0.32330100 0.97266800 1 S S35 1 0.67669900 0.24316400 0.52733200 1 " 23020,mp-23020,False,0.012848037222222164,-0.6996693257812504,2000,"# generated using pymatgen data_BiSeI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27399100 _cell_length_b 9.03710600 _cell_length_c 11.27748800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiSeI _chemical_formula_sum 'Bi4 Se4 I4' _cell_volume 435.58744476 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.75000000 0.61074600 0.37189800 1 Bi Bi1 1 0.25000000 0.38925400 0.62810200 1 Bi Bi2 1 0.75000000 0.11074600 0.12810200 1 Bi Bi3 1 0.25000000 0.88925400 0.87189800 1 Se Se4 1 0.25000000 0.67159700 0.53872400 1 Se Se5 1 0.75000000 0.82840300 0.03872400 1 Se Se6 1 0.25000000 0.17159700 0.96127600 1 Se Se7 1 0.75000000 0.32840300 0.46127600 1 I I8 1 0.25000000 0.97606200 0.31575200 1 I I9 1 0.75000000 0.52393800 0.81575200 1 I I10 1 0.25000000 0.47606200 0.18424800 1 I I11 1 0.75000000 0.02393800 0.68424800 1 " 22810,mp-22810,False,0.01471198874999935,-0.09962795600000049,2000,"# generated using pymatgen data_Ce2MgCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72835200 _cell_length_b 7.72835200 _cell_length_c 3.75176100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2MgCu2 _chemical_formula_sum 'Ce4 Mg2 Cu4' _cell_volume 224.08302238 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.32623700 0.82623700 0.50000000 1 Ce Ce1 1 0.82623700 0.67376300 0.50000000 1 Ce Ce2 1 0.17376300 0.32623700 0.50000000 1 Ce Ce3 1 0.67376300 0.17376300 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Cu Cu6 1 0.12134700 0.62134700 0.00000000 1 Cu Cu7 1 0.62134700 0.87865300 0.00000000 1 Cu Cu8 1 0.87865300 0.37865300 0.00000000 1 Cu Cu9 1 0.37865300 0.12134700 0.00000000 1 " 574498,mp-574498,False,0.006380790125000146,-0.3251741437586208,2000,"# generated using pymatgen data_Cs3Bi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37472695 _cell_length_b 7.37472695 _cell_length_c 10.31727151 _cell_angle_alpha 80.04777136 _cell_angle_beta 80.04777136 _cell_angle_gamma 91.87550900 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Bi2 _chemical_formula_sum 'Cs6 Bi4' _cell_volume 543.22668227 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.83979700 0.16020300 0.75000000 1 Cs Cs1 1 0.75909100 0.66348100 0.01538900 1 Cs Cs2 1 0.16020300 0.83979700 0.25000000 1 Cs Cs3 1 0.66348100 0.75909100 0.51538900 1 Cs Cs4 1 0.33651900 0.24090900 0.48461100 1 Cs Cs5 1 0.24090900 0.33651900 0.98461100 1 Bi Bi6 1 0.12238800 0.68792000 0.66084800 1 Bi Bi7 1 0.87761200 0.31208000 0.33915200 1 Bi Bi8 1 0.68792000 0.12238800 0.16084800 1 Bi Bi9 1 0.31208000 0.87761200 0.83915200 1 " 22801,mp-22801,False,0.0,-1.0647415933333317,2000,"# generated using pymatgen data_LuSiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18428500 _cell_length_b 6.75541400 _cell_length_c 7.37834300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuSiRh _chemical_formula_sum 'Lu4 Si4 Rh4' _cell_volume 208.56050400 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.25000000 0.00354500 0.80894200 1 Lu Lu1 1 0.75000000 0.99645500 0.19105800 1 Lu Lu2 1 0.25000000 0.50354500 0.69105800 1 Lu Lu3 1 0.75000000 0.49645500 0.30894200 1 Si Si4 1 0.25000000 0.29120000 0.10696400 1 Si Si5 1 0.75000000 0.70880000 0.89303600 1 Si Si6 1 0.25000000 0.79120000 0.39303600 1 Si Si7 1 0.75000000 0.20880000 0.60696400 1 Rh Rh8 1 0.75000000 0.84451600 0.56765900 1 Rh Rh9 1 0.25000000 0.15548400 0.43234100 1 Rh Rh10 1 0.75000000 0.34451600 0.93234100 1 Rh Rh11 1 0.25000000 0.65548400 0.06765900 1 " 31394,mp-31394,False,0.008764264527972188,-0.6396677363461538,2000,"# generated using pymatgen data_Ca7Sn6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93694600 _cell_length_b 8.50655000 _cell_length_c 23.90688000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7Sn6 _chemical_formula_sum 'Ca28 Sn24' _cell_volume 1614.09757938 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.99674300 0.67478900 0.66358600 1 Ca Ca1 1 0.49674300 0.82521100 0.83641400 1 Ca Ca2 1 0.50325700 0.17478900 0.33641400 1 Ca Ca3 1 0.00325700 0.32521100 0.16358600 1 Ca Ca4 1 0.00325700 0.32521100 0.33641400 1 Ca Ca5 1 0.50325700 0.17478900 0.16358600 1 Ca Ca6 1 0.49674300 0.82521100 0.66358600 1 Ca Ca7 1 0.99674300 0.67478900 0.83641400 1 Ca Ca8 1 0.82857300 0.17975000 0.64748200 1 Ca Ca9 1 0.32857300 0.32025000 0.85251800 1 Ca Ca10 1 0.67142700 0.67975000 0.35251800 1 Ca Ca11 1 0.17142700 0.82025000 0.14748200 1 Ca Ca12 1 0.17142700 0.82025000 0.35251800 1 Ca Ca13 1 0.67142700 0.67975000 0.14748200 1 Ca Ca14 1 0.32857300 0.32025000 0.64748200 1 Ca Ca15 1 0.82857300 0.17975000 0.85251800 1 Ca Ca16 1 0.66956800 0.32584400 0.02151800 1 Ca Ca17 1 0.16956800 0.17415600 0.47848200 1 Ca Ca18 1 0.83043200 0.82584400 0.97848200 1 Ca Ca19 1 0.33043200 0.67415600 0.52151800 1 Ca Ca20 1 0.33043200 0.67415600 0.97848200 1 Ca Ca21 1 0.83043200 0.82584400 0.52151800 1 Ca Ca22 1 0.16956800 0.17415600 0.02151800 1 Ca Ca23 1 0.66956800 0.32584400 0.47848200 1 Ca Ca24 1 0.66581800 0.49376400 0.75000000 1 Ca Ca25 1 0.16581800 0.00623600 0.75000000 1 Ca Ca26 1 0.83418200 0.99376400 0.25000000 1 Ca Ca27 1 0.33418200 0.50623600 0.25000000 1 Sn Sn28 1 0.00027900 0.44453800 0.55812400 1 Sn Sn29 1 0.50027900 0.05546200 0.94187600 1 Sn Sn30 1 0.49972100 0.94453800 0.44187600 1 Sn Sn31 1 0.99972100 0.55546200 0.05812400 1 Sn Sn32 1 0.99972100 0.55546200 0.44187600 1 Sn Sn33 1 0.49972100 0.94453800 0.05812400 1 Sn Sn34 1 0.50027900 0.05546200 0.55812400 1 Sn Sn35 1 0.00027900 0.44453800 0.94187600 1 Sn Sn36 1 0.84141300 0.02483200 0.09914300 1 Sn Sn37 1 0.34141300 0.47516800 0.40085700 1 Sn Sn38 1 0.65858700 0.52483200 0.90085700 1 Sn Sn39 1 0.15858700 0.97516800 0.59914300 1 Sn Sn40 1 0.15858700 0.97516800 0.90085700 1 Sn Sn41 1 0.65858700 0.52483200 0.59914300 1 Sn Sn42 1 0.34141300 0.47516800 0.09914300 1 Sn Sn43 1 0.84141300 0.02483200 0.40085700 1 Sn Sn44 1 0.79313000 0.88672600 0.75000000 1 Sn Sn45 1 0.29313000 0.61327400 0.75000000 1 Sn Sn46 1 0.70687000 0.38672600 0.25000000 1 Sn Sn47 1 0.20687000 0.11327400 0.25000000 1 Sn Sn48 1 0.54190800 0.13528600 0.75000000 1 Sn Sn49 1 0.04190800 0.36471400 0.75000000 1 Sn Sn50 1 0.95809200 0.63528600 0.25000000 1 Sn Sn51 1 0.45809200 0.86471400 0.25000000 1 " 505659,mp-505659,False,0.1425688779687544,-0.24405981215517247,2000,"# generated using pymatgen data_Rb2NaMn(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.86750700 _cell_length_b 7.33279200 _cell_length_c 12.93906028 _cell_angle_alpha 56.24794819 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2NaMn(CN)6 _chemical_formula_sum 'Rb4 Na2 Mn2 C12 N12' _cell_volume 620.64781349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.92703800 0.72474800 0.75134300 1 Rb Rb1 1 0.42703800 0.27525200 0.74865700 1 Rb Rb2 1 0.07296200 0.27525200 0.24865700 1 Rb Rb3 1 0.57296200 0.72474800 0.25134300 1 Na Na4 1 0.00000000 0.50000000 0.50000000 1 Na Na5 1 0.50000000 0.50000000 0.00000000 1 Mn Mn6 1 0.00000000 0.00000000 0.00000000 1 Mn Mn7 1 0.50000000 0.00000000 0.50000000 1 C C8 1 0.02063000 0.10328500 0.82427400 1 C C9 1 0.52063000 0.89671500 0.67572600 1 C C10 1 0.97937000 0.89671500 0.17572600 1 C C11 1 0.47937000 0.10328500 0.32427400 1 C C12 1 0.13727100 0.25161900 0.96572100 1 C C13 1 0.63727100 0.74838100 0.53427900 1 C C14 1 0.86272900 0.74838100 0.03427900 1 C C15 1 0.36272900 0.25161900 0.46572100 1 C C16 1 0.20928900 0.82521700 0.04177200 1 C C17 1 0.70928900 0.17478300 0.45822800 1 C C18 1 0.79071100 0.17478300 0.95822800 1 C C19 1 0.29071100 0.82521700 0.54177200 1 N N20 1 0.03522100 0.16651300 0.71881500 1 N N21 1 0.53522100 0.83348700 0.78118500 1 N N22 1 0.96477900 0.83348700 0.28118500 1 N N23 1 0.46477900 0.16651300 0.21881500 1 N N24 1 0.21995300 0.40284300 0.94427000 1 N N25 1 0.71995300 0.59715700 0.55573000 1 N N26 1 0.78004700 0.59715700 0.05573000 1 N N27 1 0.28004700 0.40284300 0.44427000 1 N N28 1 0.33313600 0.71817100 0.06715300 1 N N29 1 0.83313600 0.28182900 0.43284700 1 N N30 1 0.66686400 0.28182900 0.93284700 1 N N31 1 0.16686400 0.71817100 0.56715300 1 " 505661,mp-505661,False,0.09628257557291775,-0.26707110958512903,2000,"# generated using pymatgen data_Cs2RbFe(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35668000 _cell_length_b 7.85765400 _cell_length_c 13.78553333 _cell_angle_alpha 55.70686286 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2RbFe(CN)6 _chemical_formula_sum 'Cs4 Rb2 Fe2 C12 N12' _cell_volume 747.85508772 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.92982300 0.72702000 0.75181800 1 Cs Cs1 1 0.42982300 0.27298000 0.74818200 1 Cs Cs2 1 0.07017700 0.27298000 0.24818200 1 Cs Cs3 1 0.57017700 0.72702000 0.25181800 1 Rb Rb4 1 0.00000000 0.50000000 0.50000000 1 Rb Rb5 1 0.50000000 0.50000000 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.00000000 1 Fe Fe7 1 0.50000000 0.00000000 0.50000000 1 C C8 1 0.02772200 0.08077100 0.84186000 1 C C9 1 0.52772200 0.91922900 0.65814000 1 C C10 1 0.97227800 0.91922900 0.15814000 1 C C11 1 0.47227800 0.08077100 0.34186000 1 C C12 1 0.11900600 0.23539800 0.96613500 1 C C13 1 0.61900600 0.76460200 0.53386500 1 C C14 1 0.88099400 0.76460200 0.03386500 1 C C15 1 0.38099400 0.23539800 0.46613500 1 C C16 1 0.19306500 0.84143500 0.04430800 1 C C17 1 0.69306500 0.15856500 0.45569200 1 C C18 1 0.80693500 0.15856500 0.95569200 1 C C19 1 0.30693500 0.84143500 0.54430800 1 N N20 1 0.04783000 0.12876400 0.74489000 1 N N21 1 0.54783000 0.87123600 0.75511000 1 N N22 1 0.95217000 0.87123600 0.25511000 1 N N23 1 0.45217000 0.12876400 0.24489000 1 N N24 1 0.19052900 0.38277900 0.94352600 1 N N25 1 0.69052900 0.61722100 0.55647400 1 N N26 1 0.80947100 0.61722100 0.05647400 1 N N27 1 0.30947100 0.38277900 0.44352600 1 N N28 1 0.31095200 0.74204700 0.07229900 1 N N29 1 0.81095200 0.25795300 0.42770100 1 N N30 1 0.68904800 0.25795300 0.92770100 1 N N31 1 0.18904800 0.74204700 0.57229900 1 " 558896,mp-558896,False,0.1387248022222236,-3.42138010625,2000,"# generated using pymatgen data_Yb3(SF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.83952403 _cell_length_b 9.83952403 _cell_length_c 9.83952403 _cell_angle_alpha 157.64389639 _cell_angle_beta 157.64389639 _cell_angle_gamma 31.82361528 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3(SF2)2 _chemical_formula_sum 'Yb3 S2 F4' _cell_volume 137.71619417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.36220300 0.36220300 0.00000000 1 Yb Yb1 1 0.00000000 0.00000000 0.00000000 1 Yb Yb2 1 0.63779700 0.63779700 0.00000000 1 S S3 1 0.21711000 0.21711000 0.00000000 1 S S4 1 0.78289000 0.78289000 0.00000000 1 F F5 1 0.92992200 0.42992200 0.50000000 1 F F6 1 0.42992200 0.92992200 0.50000000 1 F F7 1 0.07007800 0.57007800 0.50000000 1 F F8 1 0.57007800 0.07007800 0.50000000 1 " 31383,mp-31383,False,0.0,-0.2502774005555561,2000,"# generated using pymatgen data_Hf6CoBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87447354 _cell_length_b 7.87447354 _cell_length_c 3.61662500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999618 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf6CoBi2 _chemical_formula_sum 'Hf6 Co1 Bi2' _cell_volume 194.21250281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.61280700 0.00000000 0.50000000 1 Hf Hf1 1 0.38719300 0.38719300 0.50000000 1 Hf Hf2 1 0.00000000 0.61280700 0.50000000 1 Hf Hf3 1 0.23431600 0.00000000 0.00000000 1 Hf Hf4 1 0.76568400 0.76568400 0.00000000 1 Hf Hf5 1 0.00000000 0.23431600 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 Bi Bi7 1 0.33333300 0.66666700 0.00000000 1 Bi Bi8 1 0.66666700 0.33333300 0.00000000 1 " 505662,mp-505662,False,0.021292638802084873,-0.3139240633663789,2000,"# generated using pymatgen data_Cs2KCo(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16450700 _cell_length_b 7.74269500 _cell_length_c 13.60981446 _cell_angle_alpha 55.53848624 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2KCo(CN)6 _chemical_formula_sum 'Cs4 K2 Co2 C12 N12' _cell_volume 709.36276314 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.93475500 0.73064600 0.75027200 1 Cs Cs1 1 0.56524500 0.73064600 0.25027200 1 Cs Cs2 1 0.43475500 0.26935400 0.74972800 1 Cs Cs3 1 0.06524500 0.26935400 0.24972800 1 K K4 1 0.50000000 0.50000000 0.00000000 1 K K5 1 0.00000000 0.50000000 0.50000000 1 Co Co6 1 0.00000000 0.00000000 0.00000000 1 Co Co7 1 0.50000000 0.00000000 0.50000000 1 C C8 1 0.37651000 0.22991500 0.46984200 1 C C9 1 0.47919200 0.09269500 0.33998100 1 C C10 1 0.02080800 0.09269500 0.83998100 1 C C11 1 0.80718500 0.15858500 0.96214100 1 C C12 1 0.87651000 0.77008500 0.03015800 1 C C13 1 0.19281500 0.84141500 0.03785900 1 C C14 1 0.69281500 0.15858500 0.46214100 1 C C15 1 0.52080800 0.90730500 0.66001900 1 C C16 1 0.30718500 0.84141500 0.53785900 1 C C17 1 0.12349000 0.22991500 0.96984200 1 C C18 1 0.62349000 0.77008500 0.53015800 1 C C19 1 0.97919200 0.90730500 0.16001900 1 N N20 1 0.19962000 0.37581500 0.94942300 1 N N21 1 0.68703000 0.25899600 0.93753600 1 N N22 1 0.81297000 0.25899600 0.43753600 1 N N23 1 0.53648600 0.85054500 0.75997000 1 N N24 1 0.18703000 0.74100400 0.56246400 1 N N25 1 0.31297000 0.74100400 0.06246400 1 N N26 1 0.69962000 0.62418500 0.55057700 1 N N27 1 0.46351400 0.14945500 0.24003000 1 N N28 1 0.30038000 0.37581500 0.44942300 1 N N29 1 0.80038000 0.62418500 0.05057700 1 N N30 1 0.96351400 0.85054500 0.25997000 1 N N31 1 0.03648600 0.14945500 0.74003000 1 " 505663,mp-505663,False,0.0,-2.1430120219597706,2000,"# generated using pymatgen data_CsTi2Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.41582600 _cell_length_b 6.81124700 _cell_length_c 7.58204551 _cell_angle_alpha 85.16533719 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTi2Cl7 _chemical_formula_sum 'Cs2 Ti4 Cl14' _cell_volume 587.45202521 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.05899200 0.62921600 1 Cs Cs1 1 0.25000000 0.94100800 0.37078400 1 Ti Ti2 1 0.88560700 0.41704600 0.12588400 1 Ti Ti3 1 0.38560700 0.58295400 0.87411600 1 Ti Ti4 1 0.11439300 0.58295400 0.87411600 1 Ti Ti5 1 0.61439300 0.41704600 0.12588400 1 Cl Cl6 1 0.75000000 0.56015100 0.89529900 1 Cl Cl7 1 0.25000000 0.43984900 0.10470100 1 Cl Cl8 1 0.75000000 0.54797800 0.33943400 1 Cl Cl9 1 0.25000000 0.45202200 0.66056600 1 Cl Cl10 1 0.75000000 0.13262600 0.13018500 1 Cl Cl11 1 0.25000000 0.86737400 0.86981500 1 Cl Cl12 1 0.00180300 0.27944200 0.89425500 1 Cl Cl13 1 0.50180300 0.72055800 0.10574500 1 Cl Cl14 1 0.99819700 0.72055800 0.10574500 1 Cl Cl15 1 0.49819700 0.27944200 0.89425500 1 Cl Cl16 1 0.99529400 0.26029900 0.35154800 1 Cl Cl17 1 0.49529400 0.73970100 0.64845200 1 Cl Cl18 1 0.00470600 0.73970100 0.64845200 1 Cl Cl19 1 0.50470600 0.26029900 0.35154800 1 " 505679,mp-505679,False,0.0,-2.8863555452500003,2000,"# generated using pymatgen data_HfV2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.98862000 _cell_length_b 8.98862000 _cell_length_c 8.98862000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfV2O7 _chemical_formula_sum 'Hf4 V8 O28' _cell_volume 726.23815515 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.50000000 0.50000000 1 Hf Hf1 1 0.50000000 0.50000000 0.00000000 1 Hf Hf2 1 0.50000000 0.00000000 0.50000000 1 Hf Hf3 1 0.00000000 0.00000000 0.00000000 1 V V4 1 0.38497500 0.11502500 0.88497500 1 V V5 1 0.11502500 0.88497500 0.38497500 1 V V6 1 0.88497500 0.38497500 0.11502500 1 V V7 1 0.61502500 0.61502500 0.61502500 1 V V8 1 0.61502500 0.88497500 0.11502500 1 V V9 1 0.88497500 0.11502500 0.61502500 1 V V10 1 0.11502500 0.61502500 0.88497500 1 V V11 1 0.38497500 0.38497500 0.38497500 1 O O12 1 0.50000000 0.00000000 0.00000000 1 O O13 1 0.00000000 0.00000000 0.50000000 1 O O14 1 0.00000000 0.50000000 0.00000000 1 O O15 1 0.50000000 0.50000000 0.50000000 1 O O16 1 0.93657100 0.20233300 0.09069800 1 O O17 1 0.43657100 0.29766700 0.90930200 1 O O18 1 0.06342900 0.70233300 0.40930200 1 O O19 1 0.29766700 0.90930200 0.43657100 1 O O20 1 0.40930200 0.06342900 0.70233300 1 O O21 1 0.90930200 0.43657100 0.29766700 1 O O22 1 0.20233300 0.09069800 0.93657100 1 O O23 1 0.09069800 0.93657100 0.20233300 1 O O24 1 0.43657100 0.20233300 0.40930200 1 O O25 1 0.40930200 0.43657100 0.20233300 1 O O26 1 0.20233300 0.40930200 0.43657100 1 O O27 1 0.29766700 0.59069800 0.93657100 1 O O28 1 0.90930200 0.06342900 0.79766700 1 O O29 1 0.79766700 0.90930200 0.06342900 1 O O30 1 0.09069800 0.56342900 0.70233300 1 O O31 1 0.59069800 0.93657100 0.29766700 1 O O32 1 0.70233300 0.09069800 0.56342900 1 O O33 1 0.93657100 0.29766700 0.59069800 1 O O34 1 0.56342900 0.70233300 0.09069800 1 O O35 1 0.06342900 0.79766700 0.90930200 1 O O36 1 0.56342900 0.79766700 0.59069800 1 O O37 1 0.59069800 0.56342900 0.79766700 1 O O38 1 0.79766700 0.59069800 0.56342900 1 O O39 1 0.70233300 0.40930200 0.06342900 1 " 558889,mp-558889,False,0.02821727761262771,-2.1991831927027015,2000,"# generated using pymatgen data_Fe5Cu2(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33495100 _cell_length_b 8.05310266 _cell_length_c 9.45759739 _cell_angle_alpha 105.65737909 _cell_angle_beta 107.44960639 _cell_angle_gamma 101.09698995 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe5Cu2(PO4)6 _chemical_formula_sum 'Fe5 Cu2 P6 O24' _cell_volume 423.11950991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.38403400 0.45343200 0.11639600 1 Fe Fe1 1 0.04935400 0.72140500 0.52639300 1 Fe Fe2 1 0.00000000 0.00000000 0.00000000 1 Fe Fe3 1 0.61596600 0.54656800 0.88360400 1 Fe Fe4 1 0.95064600 0.27859500 0.47360700 1 Cu Cu5 1 0.73970700 0.19484500 0.72982500 1 Cu Cu6 1 0.26029300 0.80515500 0.27017500 1 P P7 1 0.39967600 0.22835600 0.36995200 1 P P8 1 0.23238600 0.14827600 0.77118300 1 P P9 1 0.90598400 0.40665200 0.16898200 1 P P10 1 0.76761400 0.85172400 0.22881700 1 P P11 1 0.09401600 0.59334800 0.83101800 1 P P12 1 0.60032400 0.77164400 0.63004800 1 O O13 1 0.12213200 0.53426100 0.16256800 1 O O14 1 0.79372600 0.05055700 0.29486500 1 O O15 1 0.63666800 0.24271500 0.49059200 1 O O16 1 0.24772700 0.27546000 0.46431600 1 O O17 1 0.97987000 0.80640000 0.33284800 1 O O18 1 0.56160200 0.63971600 0.71776100 1 O O19 1 0.87786800 0.46573900 0.83743200 1 O O20 1 0.68948400 0.46120300 0.08457900 1 O O21 1 0.46243800 0.26277500 0.77140300 1 O O22 1 0.76798900 0.79984200 0.05680500 1 O O23 1 0.88639700 0.21345600 0.08535400 1 O O24 1 0.36333200 0.75728500 0.50940800 1 O O25 1 0.93057900 0.45082900 0.34569200 1 O O26 1 0.06942100 0.54917100 0.65430800 1 O O27 1 0.02013000 0.19360000 0.66715200 1 O O28 1 0.53756200 0.73722500 0.22859700 1 O O29 1 0.11360300 0.78654400 0.91464600 1 O O30 1 0.75227300 0.72454000 0.53568400 1 O O31 1 0.43839800 0.36028400 0.28223900 1 O O32 1 0.23201100 0.20015800 0.94319500 1 O O33 1 0.28068600 0.03586900 0.23874700 1 O O34 1 0.31051600 0.53879700 0.91542100 1 O O35 1 0.20627400 0.94944300 0.70513500 1 O O36 1 0.71931400 0.96413100 0.76125300 1 " 505683,mp-505683,False,0.0,-0.5698572408823516,2000,"# generated using pymatgen data_U4As6Ru7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23445406 _cell_length_b 7.23445406 _cell_length_c 7.23445406 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural U4As6Ru7 _chemical_formula_sum 'U4 As6 Ru7' _cell_volume 291.47103223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.50000000 1 U U1 1 0.50000000 0.00000000 0.00000000 1 U U2 1 0.00000000 0.50000000 0.00000000 1 U U3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.30941000 0.00000000 0.30941000 1 As As5 1 0.00000000 0.30941000 0.30941000 1 As As6 1 0.00000000 0.69059000 0.69059000 1 As As7 1 0.30941000 0.30941000 0.00000000 1 As As8 1 0.69059000 0.69059000 0.00000000 1 As As9 1 0.69059000 0.00000000 0.69059000 1 Ru Ru10 1 0.75000000 0.50000000 0.25000000 1 Ru Ru11 1 0.50000000 0.75000000 0.25000000 1 Ru Ru12 1 0.50000000 0.25000000 0.75000000 1 Ru Ru13 1 0.75000000 0.25000000 0.50000000 1 Ru Ru14 1 0.25000000 0.75000000 0.50000000 1 Ru Ru15 1 0.25000000 0.50000000 0.75000000 1 Ru Ru16 1 0.00000000 0.00000000 0.00000000 1 " 505687,mp-505687,False,0.017135400749999974,-2.5076196064166667,2000,"# generated using pymatgen data_P2WO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41698400 _cell_length_b 8.41698400 _cell_length_c 8.41698400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2WO7 _chemical_formula_sum 'P8 W4 O28' _cell_volume 596.30644712 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.39100800 0.39100800 0.39100800 1 P P1 1 0.10899200 0.60899200 0.89100800 1 P P2 1 0.89100800 0.10899200 0.60899200 1 P P3 1 0.60899200 0.89100800 0.10899200 1 P P4 1 0.60899200 0.60899200 0.60899200 1 P P5 1 0.89100800 0.39100800 0.10899200 1 P P6 1 0.10899200 0.89100800 0.39100800 1 P P7 1 0.39100800 0.10899200 0.89100800 1 W W8 1 0.00000000 0.00000000 0.00000000 1 W W9 1 0.50000000 0.00000000 0.50000000 1 W W10 1 0.50000000 0.50000000 0.00000000 1 W W11 1 0.00000000 0.50000000 0.50000000 1 O O12 1 0.50000000 0.50000000 0.50000000 1 O O13 1 0.00000000 0.50000000 0.00000000 1 O O14 1 0.00000000 0.00000000 0.50000000 1 O O15 1 0.50000000 0.00000000 0.00000000 1 O O16 1 0.22059100 0.08678500 0.94460500 1 O O17 1 0.94460500 0.22059100 0.08678500 1 O O18 1 0.08678500 0.94460500 0.22059100 1 O O19 1 0.41321500 0.05539500 0.72059100 1 O O20 1 0.44460500 0.27940900 0.91321500 1 O O21 1 0.91321500 0.44460500 0.27940900 1 O O22 1 0.55539500 0.77940900 0.58678500 1 O O23 1 0.05539500 0.72059100 0.41321500 1 O O24 1 0.58678500 0.55539500 0.77940900 1 O O25 1 0.72059100 0.41321500 0.05539500 1 O O26 1 0.77940900 0.58678500 0.55539500 1 O O27 1 0.27940900 0.91321500 0.44460500 1 O O28 1 0.77940900 0.91321500 0.05539500 1 O O29 1 0.05539500 0.77940900 0.91321500 1 O O30 1 0.91321500 0.05539500 0.77940900 1 O O31 1 0.58678500 0.94460500 0.27940900 1 O O32 1 0.55539500 0.72059100 0.08678500 1 O O33 1 0.08678500 0.55539500 0.72059100 1 O O34 1 0.44460500 0.22059100 0.41321500 1 O O35 1 0.94460500 0.27940900 0.58678500 1 O O36 1 0.41321500 0.44460500 0.22059100 1 O O37 1 0.27940900 0.58678500 0.94460500 1 O O38 1 0.22059100 0.41321500 0.44460500 1 O O39 1 0.72059100 0.08678500 0.55539500 1 " 505638,mp-505638,False,0.0004662523750003089,-1.8183671479062498,2000,"# generated using pymatgen data_Tb3CrSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95626100 _cell_length_b 13.99726800 _cell_length_c 16.79928900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3CrSe6 _chemical_formula_sum 'Tb12 Cr4 Se24' _cell_volume 930.29163138 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.31996400 0.14820900 1 Tb Tb1 1 0.00000000 0.68003600 0.85179100 1 Tb Tb2 1 0.50000000 0.81996400 0.35179100 1 Tb Tb3 1 0.50000000 0.18003600 0.64820900 1 Tb Tb4 1 0.00000000 0.55161800 0.27824900 1 Tb Tb5 1 0.00000000 0.44838200 0.72175100 1 Tb Tb6 1 0.50000000 0.05161800 0.22175100 1 Tb Tb7 1 0.50000000 0.94838200 0.77824900 1 Tb Tb8 1 0.00000000 0.75773800 0.09639700 1 Tb Tb9 1 0.00000000 0.24226200 0.90360300 1 Tb Tb10 1 0.50000000 0.25773800 0.40360300 1 Tb Tb11 1 0.50000000 0.74226200 0.59639700 1 Cr Cr12 1 0.00000000 0.00000000 0.50000000 1 Cr Cr13 1 0.50000000 0.50000000 0.00000000 1 Cr Cr14 1 0.00000000 0.00000000 0.00000000 1 Cr Cr15 1 0.50000000 0.50000000 0.50000000 1 Se Se16 1 0.00000000 0.10323900 0.75549200 1 Se Se17 1 0.00000000 0.89676100 0.24450800 1 Se Se18 1 0.50000000 0.60323900 0.74450800 1 Se Se19 1 0.50000000 0.39676100 0.25549200 1 Se Se20 1 0.00000000 0.12134900 0.10800800 1 Se Se21 1 0.00000000 0.87865100 0.89199200 1 Se Se22 1 0.50000000 0.62134900 0.39199200 1 Se Se23 1 0.50000000 0.37865100 0.60800800 1 Se Se24 1 0.00000000 0.18969200 0.28993100 1 Se Se25 1 0.00000000 0.81030800 0.71006900 1 Se Se26 1 0.50000000 0.68969200 0.21006900 1 Se Se27 1 0.50000000 0.31030800 0.78993100 1 Se Se28 1 0.00000000 0.18068300 0.52047400 1 Se Se29 1 0.00000000 0.81931700 0.47952600 1 Se Se30 1 0.50000000 0.68068300 0.97952600 1 Se Se31 1 0.50000000 0.31931700 0.02047400 1 Se Se32 1 0.00000000 0.41928200 0.42321500 1 Se Se33 1 0.00000000 0.58071800 0.57678500 1 Se Se34 1 0.50000000 0.91928200 0.07678500 1 Se Se35 1 0.50000000 0.08071800 0.92321500 1 Se Se36 1 0.00000000 0.52322100 0.09775300 1 Se Se37 1 0.00000000 0.47677900 0.90224700 1 Se Se38 1 0.50000000 0.02322100 0.40224700 1 Se Se39 1 0.50000000 0.97677900 0.59775300 1 " 505688,mp-505688,False,0.0,-2.379722139814815,2000,"# generated using pymatgen data_VPPbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.96355100 _cell_length_b 5.70066800 _cell_length_c 8.57597536 _cell_angle_alpha 88.77677630 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPPbO6 _chemical_formula_sum 'V4 P4 Pb4 O24' _cell_volume 486.99493010 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.41096100 0.34686300 0.58881100 1 V V1 1 0.91096100 0.65313700 0.91118900 1 V V2 1 0.58903900 0.65313700 0.41118900 1 V V3 1 0.08903900 0.34686300 0.08881100 1 P P4 1 0.60903200 0.66152200 0.78646200 1 P P5 1 0.10903200 0.33847800 0.71353800 1 P P6 1 0.39096800 0.33847800 0.21353800 1 P P7 1 0.89096800 0.66152200 0.28646200 1 Pb Pb8 1 0.31480000 0.87634800 0.92635200 1 Pb Pb9 1 0.81480000 0.12365200 0.57364800 1 Pb Pb10 1 0.68520000 0.12365200 0.07364800 1 Pb Pb11 1 0.18520000 0.87634800 0.42635200 1 O O12 1 0.34143700 0.25391400 0.37995300 1 O O13 1 0.84143700 0.74608600 0.12004700 1 O O14 1 0.65856300 0.74608600 0.62004700 1 O O15 1 0.15856300 0.25391400 0.87995300 1 O O16 1 0.47415700 0.52070200 0.77283000 1 O O17 1 0.97415700 0.47929800 0.72717000 1 O O18 1 0.52584300 0.47929800 0.22717000 1 O O19 1 0.02584300 0.52070200 0.27283000 1 O O20 1 0.21996500 0.49673700 0.63910300 1 O O21 1 0.71996500 0.50326300 0.86089700 1 O O22 1 0.78003500 0.50326300 0.36089700 1 O O23 1 0.28003500 0.49673700 0.13910300 1 O O24 1 0.36741400 0.09007900 0.67281900 1 O O25 1 0.86741400 0.90992100 0.82718100 1 O O26 1 0.63258600 0.90992100 0.32718100 1 O O27 1 0.13258600 0.09007900 0.17281900 1 O O28 1 0.42428400 0.67859000 0.47230400 1 O O29 1 0.92428400 0.32141000 0.02769600 1 O O30 1 0.57571600 0.32141000 0.52769600 1 O O31 1 0.07571600 0.67859000 0.97230400 1 O O32 1 0.57459700 0.87283900 0.88822000 1 O O33 1 0.07459700 0.12716100 0.61178000 1 O O34 1 0.42540300 0.12716100 0.11178000 1 O O35 1 0.92540300 0.87283900 0.38822000 1 " 554245,mp-554245,False,0.00263207208333327,-2.880070993055556,2000,"# generated using pymatgen data_BaPb2IF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13021100 _cell_length_b 6.13021100 _cell_length_c 10.12016200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPb2IF5 _chemical_formula_sum 'Ba2 Pb4 I2 F10' _cell_volume 380.31049535 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.00000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 0.50000000 0.00000000 0.69355300 1 Pb Pb3 1 0.00000000 0.50000000 0.73563400 1 Pb Pb4 1 0.50000000 0.00000000 0.26436600 1 Pb Pb5 1 0.00000000 0.50000000 0.30644700 1 I I6 1 0.50000000 0.50000000 0.50000000 1 I I7 1 0.00000000 0.00000000 0.50000000 1 F F8 1 0.50000000 0.00000000 0.03537400 1 F F9 1 0.76397900 0.26397900 0.18016200 1 F F10 1 0.26397900 0.23602100 0.81983800 1 F F11 1 0.76397900 0.73602100 0.18016200 1 F F12 1 0.73602100 0.76397900 0.81983800 1 F F13 1 0.23602100 0.26397900 0.18016200 1 F F14 1 0.00000000 0.50000000 0.96462600 1 F F15 1 0.73602100 0.23602100 0.81983800 1 F F16 1 0.26397900 0.76397900 0.81983800 1 F F17 1 0.23602100 0.73602100 0.18016200 1 " 581026,mp-581026,False,0.1550103309090911,0.0680693333699054,2000,"# generated using pymatgen data_Mn(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26153300 _cell_length_b 7.44340900 _cell_length_c 7.52122700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(C2N3)2 _chemical_formula_sum 'Mn2 C8 N12' _cell_volume 350.54296314 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.50000000 0.50000000 0.50000000 1 C C2 1 0.73876900 0.14633500 0.34901000 1 C C3 1 0.73876900 0.14633500 0.65099000 1 C C4 1 0.23876900 0.35366500 0.84901000 1 C C5 1 0.26123100 0.85366500 0.34901000 1 C C6 1 0.76123100 0.64633500 0.15099000 1 C C7 1 0.26123100 0.85366500 0.65099000 1 C C8 1 0.23876900 0.35366500 0.15099000 1 C C9 1 0.76123100 0.64633500 0.84901000 1 N N10 1 0.21056500 0.90567400 0.20753000 1 N N11 1 0.71056500 0.59432600 0.70753000 1 N N12 1 0.17306400 0.28639500 0.00000000 1 N N13 1 0.21056500 0.90567400 0.79247000 1 N N14 1 0.28943500 0.40567400 0.29247000 1 N N15 1 0.32693600 0.78639500 0.50000000 1 N N16 1 0.28943500 0.40567400 0.70753000 1 N N17 1 0.78943500 0.09432600 0.79247000 1 N N18 1 0.82693600 0.71360500 0.00000000 1 N N19 1 0.78943500 0.09432600 0.20753000 1 N N20 1 0.67306400 0.21360500 0.50000000 1 N N21 1 0.71056500 0.59432600 0.29247000 1 " 559426,mp-559426,False,0.0,-3.832060139090908,2000,"# generated using pymatgen data_Pr2Zr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66527085 _cell_length_b 7.66527085 _cell_length_c 7.66527085 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Zr2O7 _chemical_formula_sum 'Pr4 Zr4 O14' _cell_volume 318.46925952 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.62500000 0.12500000 0.62500000 1 Pr Pr1 1 0.62500000 0.62500000 0.12500000 1 Pr Pr2 1 0.12500000 0.62500000 0.62500000 1 Pr Pr3 1 0.62500000 0.62500000 0.62500000 1 Zr Zr4 1 0.62500000 0.12500000 0.12500000 1 Zr Zr5 1 0.12500000 0.62500000 0.12500000 1 Zr Zr6 1 0.12500000 0.12500000 0.62500000 1 Zr Zr7 1 0.12500000 0.12500000 0.12500000 1 O O8 1 0.79067200 0.79067200 0.20932800 1 O O9 1 0.45932800 0.04067200 0.45932800 1 O O10 1 0.20932800 0.79067200 0.79067200 1 O O11 1 0.45932800 0.45932800 0.04067200 1 O O12 1 0.79067200 0.20932800 0.79067200 1 O O13 1 0.04067200 0.04067200 0.45932800 1 O O14 1 0.50000000 0.50000000 0.50000000 1 O O15 1 0.20932800 0.79067200 0.20932800 1 O O16 1 0.04067200 0.45932800 0.04067200 1 O O17 1 0.45932800 0.04067200 0.04067200 1 O O18 1 0.79067200 0.20932800 0.20932800 1 O O19 1 0.20932800 0.20932800 0.79067200 1 O O20 1 0.04067200 0.45932800 0.45932800 1 O O21 1 0.75000000 0.75000000 0.75000000 1 " 1008733,mp-1008733,False,0.3311536500000001,0.3311536500000001,2000,"# generated using pymatgen data_Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.99112368 _cell_length_b 2.99112368 _cell_length_c 5.00338600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999292 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge _chemical_formula_sum Ge2 _cell_volume 38.76710886 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.33333300 0.66666700 0.25000000 1 Ge Ge1 1 0.66666700 0.33333300 0.75000000 1 " 559393,mp-559393,False,0.17130915643356293,-1.948175458826924,2000,"# generated using pymatgen data_K2CS2(O3F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15339800 _cell_length_b 10.09605000 _cell_length_c 14.80187284 _cell_angle_alpha 69.98889270 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CS2(O3F)2 _chemical_formula_sum 'K8 C4 S8 O24 F8' _cell_volume 864.04891964 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.27559200 0.04043400 0.66503400 1 K K1 1 0.26889200 0.27753000 0.34578700 1 K K2 1 0.73110800 0.72247000 0.65421300 1 K K3 1 0.76889200 0.72247000 0.15421300 1 K K4 1 0.22440800 0.04043400 0.16503400 1 K K5 1 0.23110800 0.27753000 0.84578700 1 K K6 1 0.72440800 0.95956600 0.33496600 1 K K7 1 0.77559200 0.95956600 0.83496600 1 C C8 1 0.30047600 0.69165500 0.44823800 1 C C9 1 0.69952400 0.30834500 0.55176200 1 C C10 1 0.19952400 0.69165500 0.94823800 1 C C11 1 0.80047600 0.30834500 0.05176200 1 S S12 1 0.21249500 0.85431600 0.47294000 1 S S13 1 0.74133800 0.30139400 0.67929700 1 S S14 1 0.25866200 0.69860600 0.32070300 1 S S15 1 0.24133800 0.69860600 0.82070300 1 S S16 1 0.78750500 0.14568400 0.52706000 1 S S17 1 0.75866200 0.30139400 0.17929700 1 S S18 1 0.28750500 0.85431600 0.97294000 1 S S19 1 0.71249500 0.14568400 0.02706000 1 O O20 1 0.95435200 0.23375800 0.70665600 1 O O21 1 0.15968400 0.84963100 0.05722100 1 O O22 1 0.94066100 0.21301700 0.23106200 1 O O23 1 0.97846100 0.83583800 0.49045900 1 O O24 1 0.76935500 0.02948000 0.11549700 1 O O25 1 0.04564800 0.76624200 0.29334400 1 O O26 1 0.84031600 0.15036900 0.94277900 1 O O27 1 0.34031600 0.84963100 0.55722100 1 O O28 1 0.45435200 0.76624200 0.79334400 1 O O29 1 0.65968400 0.15036900 0.44277900 1 O O30 1 0.73064500 0.02948000 0.61549700 1 O O31 1 0.23064700 0.55293500 0.82452400 1 O O32 1 0.54564800 0.23375800 0.20665600 1 O O33 1 0.52153900 0.83583800 0.99045900 1 O O34 1 0.47846100 0.16416200 0.00954100 1 O O35 1 0.26935300 0.55293500 0.32452400 1 O O36 1 0.76935300 0.44706500 0.17547600 1 O O37 1 0.73064700 0.44706500 0.67547600 1 O O38 1 0.05933900 0.78698300 0.76893800 1 O O39 1 0.23064500 0.97052000 0.88450300 1 O O40 1 0.26935500 0.97052000 0.38450300 1 O O41 1 0.55933900 0.21301700 0.73106200 1 O O42 1 0.44066100 0.78698300 0.26893800 1 O O43 1 0.02153900 0.16416200 0.50954100 1 F F44 1 0.97958200 0.67437500 0.96728600 1 F F45 1 0.52041800 0.67437500 0.46728600 1 F F46 1 0.80383300 0.42171800 0.48980600 1 F F47 1 0.02041800 0.32562500 0.03271400 1 F F48 1 0.19616700 0.57828200 0.51019400 1 F F49 1 0.30383300 0.57828200 0.01019400 1 F F50 1 0.69616700 0.42171800 0.98980600 1 F F51 1 0.47958200 0.32562500 0.53271400 1 " 559391,mp-559391,False,0.004956748416662826,-3.3806886296666656,2000,"# generated using pymatgen data_Pr3Si2Cl3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.21945400 _cell_length_b 5.36168800 _cell_length_c 7.91486292 _cell_angle_alpha 71.21646929 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Si2Cl3O7 _chemical_formula_sum 'Pr6 Si4 Cl6 O14' _cell_volume 490.93988240 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.10246300 0.70576100 0.46937700 1 Pr Pr1 1 0.12413700 0.96769600 0.92066100 1 Pr Pr2 1 0.62413700 0.03230400 0.07933900 1 Pr Pr3 1 0.37819500 0.55306000 0.79725000 1 Pr Pr4 1 0.87819500 0.44694000 0.20275000 1 Pr Pr5 1 0.60246300 0.29423900 0.53062300 1 Si Si6 1 0.17632200 0.38694600 0.18254100 1 Si Si7 1 0.78871800 0.78836200 0.43562500 1 Si Si8 1 0.67632200 0.61305400 0.81745900 1 Si Si9 1 0.28871800 0.21163800 0.56437500 1 Cl Cl10 1 0.50524200 0.84487300 0.44283000 1 Cl Cl11 1 0.50885900 0.45729900 0.16760200 1 Cl Cl12 1 0.88208600 0.98790100 0.99191100 1 Cl Cl13 1 0.00524200 0.15512700 0.55717000 1 Cl Cl14 1 0.38208600 0.01209900 0.00808900 1 Cl Cl15 1 0.00885900 0.54270100 0.83239800 1 O O16 1 0.91509700 0.72688200 0.40240600 1 O O17 1 0.57292900 0.41983600 0.80343200 1 O O18 1 0.25214400 0.90175300 0.62146800 1 O O19 1 0.63941800 0.91014400 0.80843800 1 O O20 1 0.73795100 0.44017700 0.99915800 1 O O21 1 0.71994300 0.65201700 0.30659400 1 O O22 1 0.21994300 0.34798300 0.69340600 1 O O23 1 0.74847600 0.61655400 0.63886700 1 O O24 1 0.75214400 0.09824700 0.37853200 1 O O25 1 0.24847600 0.38344600 0.36113300 1 O O26 1 0.07292900 0.58016400 0.19656800 1 O O27 1 0.13941800 0.08985600 0.19156200 1 O O28 1 0.23795100 0.55982300 0.00084200 1 O O29 1 0.41509700 0.27311800 0.59759400 1 " 559387,mp-559387,False,0.0040554112837938305,-2.1596048192917063,2000,"# generated using pymatgen data_Mn3V6(FeO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78847700 _cell_length_b 8.30979009 _cell_length_c 10.01128120 _cell_angle_alpha 105.87908096 _cell_angle_beta 105.48435972 _cell_angle_gamma 102.76738850 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3V6(FeO6)4 _chemical_formula_sum 'Mn3 V6 Fe4 O24' _cell_volume 496.44198266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.78344100 0.79577400 0.29702600 1 Mn Mn1 1 0.50000000 0.00000000 0.00000000 1 Mn Mn2 1 0.21655900 0.20422600 0.70297400 1 V V3 1 0.60928900 0.59827200 0.83411600 1 V V4 1 0.90037200 0.23492300 0.36823600 1 V V5 1 0.09962800 0.76507700 0.63176400 1 V V6 1 0.71867000 0.15795700 0.76619600 1 V V7 1 0.28133000 0.84204300 0.23380400 1 V V8 1 0.39071100 0.40172800 0.16588400 1 Fe Fe9 1 0.54295700 0.70642600 0.51828500 1 Fe Fe10 1 0.12303500 0.54640800 0.89550400 1 Fe Fe11 1 0.45704300 0.29357400 0.48171500 1 Fe Fe12 1 0.87696500 0.45359200 0.10449600 1 O O13 1 0.02948500 0.72377100 0.22955300 1 O O14 1 0.06353000 0.63576500 0.73797800 1 O O15 1 0.32123600 0.05912800 0.31818800 1 O O16 1 0.93647000 0.36423500 0.26202200 1 O O17 1 0.63883400 0.81065200 0.91654000 1 O O18 1 0.15058600 0.25031100 0.49714700 1 O O19 1 0.67876400 0.94087200 0.68181200 1 O O20 1 0.97051500 0.27622900 0.77044700 1 O O21 1 0.71032500 0.20332800 0.94901400 1 O O22 1 0.51392000 0.21763500 0.65885600 1 O O23 1 0.26190300 0.70462200 0.53474300 1 O O24 1 0.48608000 0.78236600 0.34114400 1 O O25 1 0.37364800 0.47739500 0.84943100 1 O O26 1 0.73809700 0.29537800 0.46525700 1 O O27 1 0.42386600 0.44582700 0.35607800 1 O O28 1 0.62635200 0.52260500 0.15056900 1 O O29 1 0.84941400 0.74968900 0.50285300 1 O O30 1 0.28967500 0.79667200 0.05098600 1 O O31 1 0.23458100 0.98036600 0.75608100 1 O O32 1 0.36116600 0.18934800 0.08346000 1 O O33 1 0.57613400 0.55417300 0.64392200 1 O O34 1 0.83468000 0.54004900 0.92606700 1 O O35 1 0.76541900 0.01963400 0.24391900 1 O O36 1 0.16532000 0.45995100 0.07393300 1 " 554361,mp-554361,False,0.24529764806817855,-1.1481120956818187,2000,"# generated using pymatgen data_TcXeO4F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42980819 _cell_length_b 9.42980819 _cell_length_c 5.40039200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 127.53496167 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcXeO4F5 _chemical_formula_sum 'Tc2 Xe2 O8 F10' _cell_volume 380.79758336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.40529300 0.59470700 0.10396300 1 Tc Tc1 1 0.59470700 0.40529300 0.60396300 1 Xe Xe2 1 0.87704100 0.12295900 0.44317500 1 Xe Xe3 1 0.12295900 0.87704100 0.94317500 1 O O4 1 0.32808100 0.67191900 0.30088900 1 O O5 1 0.99082000 0.64571900 0.06699000 1 O O6 1 0.36034900 0.63965100 0.82558900 1 O O7 1 0.67191900 0.32808100 0.80088900 1 O O8 1 0.35428100 0.00918000 0.06699000 1 O O9 1 0.63965100 0.36034900 0.32558900 1 O O10 1 0.64571900 0.99082000 0.56699000 1 O O11 1 0.00918000 0.35428100 0.56699000 1 F F12 1 0.64936700 0.79031300 0.12106800 1 F F13 1 0.03858600 0.96141400 0.22758500 1 F F14 1 0.80954000 0.19046000 0.12756900 1 F F15 1 0.35063300 0.20968700 0.62106800 1 F F16 1 0.48346000 0.51654000 0.41408300 1 F F17 1 0.79031300 0.64936700 0.62106800 1 F F18 1 0.20968700 0.35063300 0.12106800 1 F F19 1 0.51654000 0.48346000 0.91408300 1 F F20 1 0.96141400 0.03858600 0.72758500 1 F F21 1 0.19046000 0.80954000 0.62756900 1 " 31485,mp-31485,False,0.00042995687499924884,-0.5493724920833335,2000,"# generated using pymatgen data_Ga5Pd13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.47683197 _cell_length_b 12.47683197 _cell_length_c 5.54357847 _cell_angle_alpha 77.60708575 _cell_angle_beta 77.60708575 _cell_angle_gamma 18.92326135 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga5Pd13 _chemical_formula_sum 'Ga5 Pd13' _cell_volume 273.15997948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.10590600 0.10590600 0.35544400 1 Ga Ga2 1 0.89409400 0.89409400 0.64455600 1 Ga Ga3 1 0.32316000 0.32316000 0.31246900 1 Ga Ga4 1 0.67684000 0.67684000 0.68753100 1 Pd Pd5 1 0.00000000 0.00000000 0.50000000 1 Pd Pd6 1 0.11273600 0.11273600 0.87577700 1 Pd Pd7 1 0.88726400 0.88726400 0.12422300 1 Pd Pd8 1 0.21250600 0.21250600 0.40712800 1 Pd Pd9 1 0.78749400 0.78749400 0.59287200 1 Pd Pd10 1 0.22450200 0.22450200 0.89069900 1 Pd Pd11 1 0.77549800 0.77549800 0.10930100 1 Pd Pd12 1 0.33986500 0.33986500 0.82920000 1 Pd Pd13 1 0.66013500 0.66013500 0.17080000 1 Pd Pd14 1 0.42954700 0.42954700 0.37326300 1 Pd Pd15 1 0.57045300 0.57045300 0.62673700 1 Pd Pd16 1 0.45495600 0.45495600 0.84820500 1 Pd Pd17 1 0.54504400 0.54504400 0.15179500 1 " 31484,mp-31484,False,0.0,-0.3395508661153845,2000,"# generated using pymatgen data_K4GaAu8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.02078030 _cell_length_b 11.02078030 _cell_length_c 11.07958706 _cell_angle_alpha 82.55524265 _cell_angle_beta 82.55524265 _cell_angle_gamma 31.14644446 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4GaAu8 _chemical_formula_sum 'K8 Ga2 Au16' _cell_volume 689.70752043 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.48440800 0.48440800 0.83691200 1 K K1 1 0.51559200 0.51559200 0.16308800 1 K K2 1 0.28499000 0.28499000 0.89863400 1 K K3 1 0.71501000 0.71501000 0.10136600 1 K K4 1 0.22345600 0.22345600 0.59475200 1 K K5 1 0.77654400 0.77654400 0.40524800 1 K K6 1 0.04604400 0.04604400 0.65609100 1 K K7 1 0.95395600 0.95395600 0.34390900 1 Ga Ga8 1 0.67299300 0.67299300 0.76562500 1 Ga Ga9 1 0.32700700 0.32700700 0.23437500 1 Au Au10 1 0.79035100 0.79035100 0.73266100 1 Au Au11 1 0.20964900 0.20964900 0.26733900 1 Au Au12 1 0.62395200 0.62395200 0.57441200 1 Au Au13 1 0.37604800 0.37604800 0.42558800 1 Au Au14 1 0.50000000 0.50000000 0.50000000 1 Au Au15 1 0.00000000 0.00000000 0.00000000 1 Au Au16 1 0.09907500 0.09907500 0.14883400 1 Au Au17 1 0.90092500 0.90092500 0.85116600 1 Au Au18 1 0.85246700 0.35304300 0.36810800 1 Au Au19 1 0.64695700 0.14753300 0.63189200 1 Au Au20 1 0.14753300 0.64695700 0.63189200 1 Au Au21 1 0.35304300 0.85246700 0.36810800 1 Au Au22 1 0.11486700 0.64922900 0.08018500 1 Au Au23 1 0.35077100 0.88513300 0.91981500 1 Au Au24 1 0.88513300 0.35077100 0.91981500 1 Au Au25 1 0.64922900 0.11486700 0.08018500 1 " 23571,mp-23571,False,0.0,-1.3051868758888894,2000,"# generated using pymatgen data_KBa4Bi3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.68837479 _cell_length_b 10.68837479 _cell_length_c 10.68837479 _cell_angle_alpha 129.43681824 _cell_angle_beta 129.43681824 _cell_angle_gamma 74.30872282 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBa4Bi3O _chemical_formula_sum 'K2 Ba8 Bi6 O2' _cell_volume 709.98999259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 0.50000000 0.50000000 0.00000000 1 Ba Ba2 1 0.49987400 0.99987400 0.80998600 1 Ba Ba3 1 0.99987400 0.18988800 0.50000000 1 Ba Ba4 1 0.18988800 0.68988800 0.19001400 1 Ba Ba5 1 0.50012600 0.00012600 0.19001400 1 Ba Ba6 1 0.68988800 0.49987400 0.50000000 1 Ba Ba7 1 0.81011200 0.31011200 0.80998600 1 Ba Ba8 1 0.31011200 0.50012600 0.50000000 1 Ba Ba9 1 0.00012600 0.81011200 0.50000000 1 Bi Bi10 1 0.37955700 0.12044300 0.50000000 1 Bi Bi11 1 0.87955700 0.37955700 0.25911400 1 Bi Bi12 1 0.25000000 0.25000000 0.00000000 1 Bi Bi13 1 0.75000000 0.75000000 0.00000000 1 Bi Bi14 1 0.12044300 0.62044300 0.74088600 1 Bi Bi15 1 0.62044300 0.87955700 0.50000000 1 O O16 1 0.25000000 0.75000000 0.50000000 1 O O17 1 0.75000000 0.25000000 0.50000000 1 " 559447,mp-559447,False,0.0,-2.45647083584375,2000,"# generated using pymatgen data_Gd3Se4O12F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.57446224 _cell_length_b 10.57446224 _cell_length_c 7.00864500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000150 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3Se4O12F _chemical_formula_sum 'Gd6 Se8 O24 F2' _cell_volume 678.70534493 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.07481700 0.53740900 0.41542300 1 Gd Gd1 1 0.53740900 0.46259100 0.91542300 1 Gd Gd2 1 0.53740900 0.07481700 0.91542300 1 Gd Gd3 1 0.92518300 0.46259100 0.91542300 1 Gd Gd4 1 0.46259100 0.53740900 0.41542300 1 Gd Gd5 1 0.46259100 0.92518300 0.41542300 1 Se Se6 1 0.68921800 0.84460900 0.64860700 1 Se Se7 1 0.31078200 0.15539100 0.14860700 1 Se Se8 1 0.33333300 0.66666700 0.98354600 1 Se Se9 1 0.84460900 0.15539100 0.14860700 1 Se Se10 1 0.15539100 0.31078200 0.64860700 1 Se Se11 1 0.15539100 0.84460900 0.64860700 1 Se Se12 1 0.66666700 0.33333300 0.48354600 1 Se Se13 1 0.84460900 0.68921800 0.14860700 1 O O14 1 0.91881400 0.33482700 0.21864200 1 O O15 1 0.58160700 0.41839300 0.59401900 1 O O16 1 0.58398700 0.91881400 0.71864200 1 O O17 1 0.63614900 0.81807400 0.41273000 1 O O18 1 0.66517300 0.08118600 0.21864200 1 O O19 1 0.33482700 0.91881400 0.71864200 1 O O20 1 0.41601300 0.08118600 0.21864200 1 O O21 1 0.81807400 0.63614900 0.91273000 1 O O22 1 0.66517300 0.58398700 0.21864200 1 O O23 1 0.18192600 0.81807400 0.41273000 1 O O24 1 0.08118600 0.41601300 0.71864200 1 O O25 1 0.41839300 0.58160700 0.09401900 1 O O26 1 0.58160700 0.16321400 0.59401900 1 O O27 1 0.81807400 0.18192600 0.91273000 1 O O28 1 0.33482700 0.41601300 0.71864200 1 O O29 1 0.36385100 0.18192600 0.91273000 1 O O30 1 0.41839300 0.83678600 0.09401900 1 O O31 1 0.08118600 0.66517300 0.71864200 1 O O32 1 0.41601300 0.33482700 0.21864200 1 O O33 1 0.16321400 0.58160700 0.09401900 1 O O34 1 0.58398700 0.66517300 0.71864200 1 O O35 1 0.18192600 0.36385100 0.41273000 1 O O36 1 0.83678600 0.41839300 0.59401900 1 O O37 1 0.91881400 0.58398700 0.21864200 1 F F38 1 0.33333300 0.66666700 0.46139300 1 F F39 1 0.66666700 0.33333300 0.96139300 1 " 23593,mp-23593,False,0.0750691980902971,-2.264147762083333,2000,"# generated using pymatgen data_Sr3Co2Cl2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.39741244 _cell_length_b 12.39741244 _cell_length_c 12.39741244 _cell_angle_alpha 161.61422346 _cell_angle_beta 161.61422346 _cell_angle_gamma 26.11547992 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Co2Cl2O5 _chemical_formula_sum 'Sr3 Co2 Cl2 O5' _cell_volume 189.49799429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.15287700 0.15287700 0.00000000 1 Sr Sr1 1 0.84712300 0.84712300 0.00000000 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.42342600 0.42342600 0.00000000 1 Co Co4 1 0.57657400 0.57657400 0.00000000 1 Cl Cl5 1 0.70108800 0.70108800 0.00000000 1 Cl Cl6 1 0.29891200 0.29891200 0.00000000 1 O O7 1 0.58632900 0.08632900 0.50000000 1 O O8 1 0.41367100 0.91367100 0.50000000 1 O O9 1 0.08632900 0.58632900 0.50000000 1 O O10 1 0.50000000 0.50000000 0.00000000 1 O O11 1 0.91367100 0.41367100 0.50000000 1 " 554429,mp-554429,False,0.0,-2.721663360129311,2000,"# generated using pymatgen data_Mn3Si(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92629400 _cell_length_b 9.32330300 _cell_length_c 10.96064100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Si(O2F)2 _chemical_formula_sum 'Mn12 Si4 O16 F8' _cell_volume 503.41491536 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.99348900 0.75000000 0.91187700 1 Mn Mn1 1 0.98550500 0.42994200 0.36246600 1 Mn Mn2 1 0.48550500 0.92994200 0.13753400 1 Mn Mn3 1 0.98550500 0.07005800 0.36246600 1 Mn Mn4 1 0.01449500 0.92994200 0.63753400 1 Mn Mn5 1 0.00651100 0.25000000 0.08812300 1 Mn Mn6 1 0.51449500 0.42994200 0.86246600 1 Mn Mn7 1 0.48550500 0.57005800 0.13753400 1 Mn Mn8 1 0.01449500 0.57005800 0.63753400 1 Mn Mn9 1 0.50651100 0.75000000 0.41187700 1 Mn Mn10 1 0.51449500 0.07005800 0.86246600 1 Mn Mn11 1 0.49348900 0.25000000 0.58812300 1 Si Si12 1 0.42141600 0.25000000 0.27880400 1 Si Si13 1 0.57858400 0.75000000 0.72119600 1 Si Si14 1 0.07858400 0.25000000 0.77880400 1 Si Si15 1 0.92141600 0.75000000 0.22119600 1 O O16 1 0.24660100 0.75000000 0.72299200 1 O O17 1 0.75339900 0.25000000 0.27700800 1 O O18 1 0.21537100 0.25000000 0.91720900 1 O O19 1 0.22096700 0.11013200 0.70941500 1 O O20 1 0.27903300 0.38986800 0.20941500 1 O O21 1 0.28462900 0.25000000 0.41720900 1 O O22 1 0.22096700 0.38986800 0.70941500 1 O O23 1 0.77903300 0.88986800 0.29058500 1 O O24 1 0.72096700 0.88986800 0.79058500 1 O O25 1 0.71537100 0.75000000 0.58279100 1 O O26 1 0.72096700 0.61013200 0.79058500 1 O O27 1 0.74660100 0.25000000 0.77700800 1 O O28 1 0.25339900 0.75000000 0.22299200 1 O O29 1 0.27903300 0.11013200 0.20941500 1 O O30 1 0.78462900 0.75000000 0.08279100 1 O O31 1 0.77903300 0.61013200 0.29058500 1 F F32 1 0.76842800 0.41717100 0.53220600 1 F F33 1 0.26842800 0.58282900 0.96779400 1 F F34 1 0.26842800 0.91717100 0.96779400 1 F F35 1 0.73157200 0.41717100 0.03220600 1 F F36 1 0.76842800 0.08282900 0.53220600 1 F F37 1 0.23157200 0.58282900 0.46779400 1 F F38 1 0.23157200 0.91717100 0.46779400 1 F F39 1 0.73157200 0.08282900 0.03220600 1 " 23611,mp-23611,False,0.029877073749995375,-2.7838559696428584,2000,"# generated using pymatgen data_BaTa2Bi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.93976145 _cell_length_b 12.93976145 _cell_length_c 12.93976145 _cell_angle_alpha 162.35730040 _cell_angle_beta 162.35730040 _cell_angle_gamma 25.05115198 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTa2Bi2O9 _chemical_formula_sum 'Ba1 Ta2 Bi2 O9' _cell_volume 198.96095994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.41199700 0.41199700 0.00000000 1 Ta Ta2 1 0.58800300 0.58800300 0.00000000 1 Bi Bi3 1 0.20134300 0.20134300 0.00000000 1 Bi Bi4 1 0.79865700 0.79865700 0.00000000 1 O O5 1 0.08079400 0.58079400 0.50000000 1 O O6 1 0.58079400 0.08079400 0.50000000 1 O O7 1 0.91920600 0.41920600 0.50000000 1 O O8 1 0.41920600 0.91920600 0.50000000 1 O O9 1 0.75000000 0.25000000 0.50000000 1 O O10 1 0.50000000 0.50000000 0.00000000 1 O O11 1 0.33720400 0.33720400 0.00000000 1 O O12 1 0.66279600 0.66279600 0.00000000 1 O O13 1 0.25000000 0.75000000 0.50000000 1 " 559279,mp-559279,False,0.0,-2.591997307013889,2000,"# generated using pymatgen data_RbV(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16337000 _cell_length_b 4.76137700 _cell_length_c 16.79611905 _cell_angle_alpha 86.97258322 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbV(PO4)2 _chemical_formula_sum 'Rb4 V4 P8 O32' _cell_volume 731.79628796 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.35302800 0.60871600 0.08564600 1 Rb Rb1 1 0.85302800 0.39128400 0.41435400 1 Rb Rb2 1 0.64697200 0.39128400 0.91435400 1 Rb Rb3 1 0.14697200 0.60871600 0.58564600 1 V V4 1 0.43199000 0.59436300 0.33665700 1 V V5 1 0.06801000 0.59436300 0.83665700 1 V V6 1 0.93199000 0.40563700 0.16334300 1 V V7 1 0.56801000 0.40563700 0.66334300 1 P P8 1 0.78046900 0.92159100 0.59864500 1 P P9 1 0.10850300 0.85820500 0.25642300 1 P P10 1 0.60850300 0.14179500 0.24357700 1 P P11 1 0.28046900 0.07840900 0.90135500 1 P P12 1 0.89149700 0.14179500 0.74357700 1 P P13 1 0.71953100 0.92159100 0.09864500 1 P P14 1 0.39149700 0.85820500 0.75642300 1 P P15 1 0.21953100 0.07840900 0.40135500 1 O O16 1 0.44042700 0.10229300 0.69908700 1 O O17 1 0.66399800 0.15665300 0.59219200 1 O O18 1 0.49900500 0.39037500 0.24542200 1 O O19 1 0.76717000 0.21476000 0.25590200 1 O O20 1 0.96047000 0.44871900 0.90285200 1 O O21 1 0.72599400 0.66396300 0.65037900 1 O O22 1 0.58670100 0.04362500 0.15292200 1 O O23 1 0.34660700 0.14631200 0.97918200 1 O O24 1 0.03953000 0.55128100 0.09714800 1 O O25 1 0.33600200 0.84334700 0.40780800 1 O O26 1 0.84660700 0.85368800 0.52081800 1 O O27 1 0.16399800 0.84334700 0.90780800 1 O O28 1 0.46047000 0.55128100 0.59714800 1 O O29 1 0.53953000 0.44871900 0.40285200 1 O O30 1 0.05957300 0.10229300 0.19908700 1 O O31 1 0.91329900 0.04362500 0.65292200 1 O O32 1 0.77400600 0.66396300 0.15037900 1 O O33 1 0.00099500 0.39037500 0.74542200 1 O O34 1 0.23283000 0.78524000 0.74409800 1 O O35 1 0.15339300 0.14631200 0.47918200 1 O O36 1 0.27400600 0.33603700 0.34962100 1 O O37 1 0.26717000 0.78524000 0.24409800 1 O O38 1 0.94042700 0.89770700 0.80091300 1 O O39 1 0.22599400 0.33603700 0.84962100 1 O O40 1 0.08670100 0.95637500 0.34707800 1 O O41 1 0.99900500 0.60962500 0.25457800 1 O O42 1 0.65339300 0.85368800 0.02081800 1 O O43 1 0.83600200 0.15665300 0.09219200 1 O O44 1 0.41329900 0.95637500 0.84707800 1 O O45 1 0.55957300 0.89770700 0.30091300 1 O O46 1 0.73283000 0.21476000 0.75590200 1 O O47 1 0.50099500 0.60962500 0.75457800 1 " 21059,mp-21059,False,0.009928396315808108,-2.2963005337719298,2000,"# generated using pymatgen data_Sr4Fe4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80359748 _cell_length_b 6.80359748 _cell_length_c 5.54330200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.83368182 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Fe4O11 _chemical_formula_sum 'Sr4 Fe4 O11' _cell_volume 241.37281502 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25843100 0.74156900 0.00000000 1 Sr Sr1 1 0.74156900 0.25843100 0.00000000 1 Sr Sr2 1 0.00000000 0.00000000 0.50000000 1 Sr Sr3 1 0.50000000 0.50000000 0.50000000 1 Fe Fe4 1 0.00000000 0.50000000 0.50000000 1 Fe Fe5 1 0.50000000 0.00000000 0.50000000 1 Fe Fe6 1 0.74560200 0.74560200 0.00000000 1 Fe Fe7 1 0.25439800 0.25439800 0.00000000 1 O O8 1 0.09892200 0.34141300 0.24009700 1 O O9 1 0.90107800 0.65858700 0.24009700 1 O O10 1 0.34141300 0.09892200 0.75990300 1 O O11 1 0.65858700 0.90107800 0.75990300 1 O O12 1 0.90107800 0.65858700 0.75990300 1 O O13 1 0.09892200 0.34141300 0.75990300 1 O O14 1 0.65858700 0.90107800 0.24009700 1 O O15 1 0.34141300 0.09892200 0.24009700 1 O O16 1 0.50000000 0.50000000 0.00000000 1 O O17 1 0.72592300 0.27407700 0.50000000 1 O O18 1 0.27407700 0.72592300 0.50000000 1 " 21169,mp-21169,False,0.0,-0.5774413343589734,2000,"# generated using pymatgen data_Ce2NiB10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16077600 _cell_length_b 5.60199200 _cell_length_c 11.14699300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2NiB10 _chemical_formula_sum 'Ce4 Ni2 B20' _cell_volume 259.82117854 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.31199100 0.86211400 1 Ce Ce1 1 0.50000000 0.68800900 0.13788600 1 Ce Ce2 1 0.50000000 0.81199100 0.63788600 1 Ce Ce3 1 0.50000000 0.18800900 0.36211400 1 Ni Ni4 1 0.00000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 B B6 1 0.00000000 0.12523900 0.54072300 1 B B7 1 0.00000000 0.87476100 0.45927700 1 B B8 1 0.00000000 0.62523900 0.95927700 1 B B9 1 0.00000000 0.37476100 0.04072300 1 B B10 1 0.00000000 0.15588300 0.69775400 1 B B11 1 0.00000000 0.84411700 0.30224600 1 B B12 1 0.30126200 0.20080600 0.11400400 1 B B13 1 0.30126200 0.79919400 0.88599600 1 B B14 1 0.69873800 0.70080600 0.38599600 1 B B15 1 0.69873800 0.29919400 0.61400400 1 B B16 1 0.69873800 0.79919400 0.88599600 1 B B17 1 0.69873800 0.20080600 0.11400400 1 B B18 1 0.30126200 0.29919400 0.61400400 1 B B19 1 0.30126200 0.70080600 0.38599600 1 B B20 1 0.00000000 0.03229500 0.18759600 1 B B21 1 0.00000000 0.96770500 0.81240400 1 B B22 1 0.00000000 0.53229500 0.31240400 1 B B23 1 0.00000000 0.46770500 0.68759600 1 B B24 1 0.00000000 0.34411700 0.19775400 1 B B25 1 0.00000000 0.65588300 0.80224600 1 " 23705,mp-23705,False,0.0,-0.2777042034655171,2000,"# generated using pymatgen data_Na3AlH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54309500 _cell_length_b 5.34582800 _cell_length_c 9.38352470 _cell_angle_alpha 55.24512261 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3AlH6 _chemical_formula_sum 'Na6 Al2 H12' _cell_volume 228.45091208 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.50000000 0.50000000 1 Na Na1 1 0.50000000 0.50000000 0.00000000 1 Na Na2 1 0.04692400 0.26472600 0.24605400 1 Na Na3 1 0.54692400 0.73527400 0.25394600 1 Na Na4 1 0.95307600 0.73527400 0.75394600 1 Na Na5 1 0.45307600 0.26472600 0.74605400 1 Al Al6 1 0.00000000 0.00000000 0.00000000 1 Al Al7 1 0.50000000 0.00000000 0.50000000 1 H H8 1 0.23293100 0.77591500 0.56360800 1 H H9 1 0.73293100 0.22408500 0.93639200 1 H H10 1 0.76706900 0.22408500 0.43639200 1 H H11 1 0.26706900 0.77591500 0.06360800 1 H H12 1 0.16921300 0.31537300 0.95638800 1 H H13 1 0.66921300 0.68462700 0.54361200 1 H H14 1 0.83078700 0.68462700 0.04361200 1 H H15 1 0.33078700 0.31537300 0.45638800 1 H H16 1 0.04793000 0.11621600 0.78377000 1 H H17 1 0.54793000 0.88378400 0.71623000 1 H H18 1 0.95207000 0.88378400 0.21623000 1 H H19 1 0.45207000 0.11621600 0.28377000 1 " 600125,mp-600125,False,0.0,-0.16315917000000013,2000,"# generated using pymatgen data_HfInCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.52994241 _cell_length_b 4.52994241 _cell_length_c 4.52994241 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfInCu2 _chemical_formula_sum 'Hf1 In1 Cu2' _cell_volume 65.72991126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.50000000 0.50000000 1 In In1 1 0.00000000 0.00000000 0.00000000 1 Cu Cu2 1 0.75000000 0.75000000 0.75000000 1 Cu Cu3 1 0.25000000 0.25000000 0.25000000 1 " 31434,mp-31434,False,0.3810805339062515,0.32803373593750074,2000,"# generated using pymatgen data_Np3Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.30680900 _cell_length_b 4.30680900 _cell_length_c 4.30680900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np3Al _chemical_formula_sum 'Np3 Al1' _cell_volume 79.88529362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.50000000 0.50000000 0.00000000 1 Np Np1 1 0.50000000 0.00000000 0.50000000 1 Np Np2 1 0.00000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 " 581276,mp-581276,False,0.008521026590915248,-1.2282077604545456,2000,"# generated using pymatgen data_Cu2Te2Cl2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75237300 _cell_length_b 7.75237300 _cell_length_c 6.39190300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Te2Cl2O5 _chemical_formula_sum 'Cu4 Te4 Cl4 O10' _cell_volume 384.14881371 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.45557300 0.73212300 0.84472900 1 Cu Cu1 1 0.54442700 0.26787700 0.84472900 1 Cu Cu2 1 0.73212300 0.54442700 0.15527100 1 Cu Cu3 1 0.26787700 0.45557300 0.15527100 1 Te Te4 1 0.64687400 0.17347000 0.36159100 1 Te Te5 1 0.17347000 0.35312600 0.63840900 1 Te Te6 1 0.82653000 0.64687400 0.63840900 1 Te Te7 1 0.35312600 0.82653000 0.36159100 1 Cl Cl8 1 0.77507700 0.09667100 0.80456500 1 Cl Cl9 1 0.22492300 0.90332900 0.80456500 1 Cl Cl10 1 0.90332900 0.77507700 0.19543500 1 Cl Cl11 1 0.09667100 0.22492300 0.19543500 1 O O12 1 0.50000000 0.00000000 0.22243700 1 O O13 1 0.33183700 0.41390700 0.86092800 1 O O14 1 0.53222600 0.76988800 0.55599900 1 O O15 1 0.76988800 0.46777400 0.44400100 1 O O16 1 0.46777400 0.23011200 0.55599900 1 O O17 1 0.41390700 0.66816300 0.13907200 1 O O18 1 0.00000000 0.50000000 0.77756300 1 O O19 1 0.23011200 0.53222600 0.44400100 1 O O20 1 0.66816300 0.58609300 0.86092800 1 O O21 1 0.58609300 0.33183700 0.13907200 1 " 31433,mp-31433,False,0.04372865777777868,-0.2990120849999999,2000,"# generated using pymatgen data_LuNiSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.27533618 _cell_length_b 14.27533618 _cell_length_c 4.45063600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 162.12041693 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNiSn4 _chemical_formula_sum 'Lu2 Ni2 Sn8' _cell_volume 278.45684830 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.69433400 0.30566600 0.00000000 1 Lu Lu1 1 0.30566600 0.69433400 0.00000000 1 Ni Ni2 1 0.94726000 0.05274000 0.50000000 1 Ni Ni3 1 0.05274000 0.94726000 0.50000000 1 Sn Sn4 1 0.50000000 0.50000000 0.50000000 1 Sn Sn5 1 0.00000000 0.00000000 0.00000000 1 Sn Sn6 1 0.78664800 0.21335200 0.50000000 1 Sn Sn7 1 0.21335200 0.78664800 0.50000000 1 Sn Sn8 1 0.38909400 0.61090600 0.50000000 1 Sn Sn9 1 0.61090600 0.38909400 0.50000000 1 Sn Sn10 1 0.88932800 0.11067200 0.00000000 1 Sn Sn11 1 0.11067200 0.88932800 0.00000000 1 " 23730,mp-23730,False,0.0,-0.30838298781034473,2000,"# generated using pymatgen data_NaMgH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36201600 _cell_length_b 5.44202600 _cell_length_c 7.64192300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMgH3 _chemical_formula_sum 'Na4 Mg4 H12' _cell_volume 222.99307448 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50556000 0.53042200 0.25000000 1 Na Na1 1 0.99444000 0.03042200 0.25000000 1 Na Na2 1 0.49444000 0.46957800 0.75000000 1 Na Na3 1 0.00556000 0.96957800 0.75000000 1 Mg Mg4 1 0.00000000 0.50000000 0.00000000 1 Mg Mg5 1 0.50000000 0.00000000 0.50000000 1 Mg Mg6 1 0.00000000 0.50000000 0.50000000 1 Mg Mg7 1 0.50000000 0.00000000 0.00000000 1 H H8 1 0.79481100 0.79322200 0.04359600 1 H H9 1 0.70518900 0.29322200 0.45640400 1 H H10 1 0.20518900 0.20677800 0.54359600 1 H H11 1 0.29481100 0.70677800 0.95640400 1 H H12 1 0.20518900 0.20677800 0.95640400 1 H H13 1 0.29481100 0.70677800 0.54359600 1 H H14 1 0.79481100 0.79322200 0.45640400 1 H H15 1 0.70518900 0.29322200 0.04359600 1 H H16 1 0.41665600 0.97260000 0.25000000 1 H H17 1 0.08334400 0.47260000 0.25000000 1 H H18 1 0.58334400 0.02740000 0.75000000 1 H H19 1 0.91665600 0.52740000 0.75000000 1 " 600480,mp-600480,False,0.0,-0.37274952,2000,"# generated using pymatgen data_Y12Ni6Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48436947 _cell_length_b 8.48436947 _cell_length_c 8.48436947 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y12Ni6Pb _chemical_formula_sum 'Y12 Ni6 Pb1' _cell_volume 470.15041907 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.81083900 0.50786100 0.69702300 1 Y Y1 1 0.69702300 0.18916100 0.88618400 1 Y Y2 1 0.18916100 0.88618400 0.69702300 1 Y Y3 1 0.30297700 0.18916100 0.49213900 1 Y Y4 1 0.69702300 0.81083900 0.50786100 1 Y Y5 1 0.49213900 0.30297700 0.18916100 1 Y Y6 1 0.81083900 0.11381600 0.30297700 1 Y Y7 1 0.88618400 0.69702300 0.18916100 1 Y Y8 1 0.11381600 0.30297700 0.81083900 1 Y Y9 1 0.30297700 0.81083900 0.11381600 1 Y Y10 1 0.50786100 0.69702300 0.81083900 1 Y Y11 1 0.18916100 0.49213900 0.30297700 1 Ni Ni12 1 0.62201200 0.12201200 0.50000000 1 Ni Ni13 1 0.50000000 0.62201200 0.12201200 1 Ni Ni14 1 0.50000000 0.37798800 0.87798800 1 Ni Ni15 1 0.37798800 0.87798800 0.50000000 1 Ni Ni16 1 0.12201200 0.50000000 0.62201200 1 Ni Ni17 1 0.87798800 0.50000000 0.37798800 1 Pb Pb18 1 0.00000000 0.00000000 0.00000000 1 " 23366,mp-23366,False,0.0,-1.4951962485714283,2000,"# generated using pymatgen data_Rb2CoBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73608600 _cell_length_b 9.89200500 _cell_length_c 13.62155200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CoBr4 _chemical_formula_sum 'Rb8 Co4 Br16' _cell_volume 1042.39473439 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.62638100 0.59184100 1 Rb Rb1 1 0.75000000 0.37361900 0.40815900 1 Rb Rb2 1 0.25000000 0.12638100 0.90815900 1 Rb Rb3 1 0.75000000 0.87361900 0.09184100 1 Rb Rb4 1 0.25000000 0.98540100 0.32873700 1 Rb Rb5 1 0.75000000 0.01459900 0.67126300 1 Rb Rb6 1 0.25000000 0.48540100 0.17126300 1 Rb Rb7 1 0.75000000 0.51459900 0.82873700 1 Co Co8 1 0.25000000 0.72673500 0.92347400 1 Co Co9 1 0.25000000 0.22673500 0.57652600 1 Co Co10 1 0.75000000 0.77326500 0.42347400 1 Co Co11 1 0.75000000 0.27326500 0.07652600 1 Br Br12 1 0.99870300 0.31637100 0.65558400 1 Br Br13 1 0.49870300 0.68362900 0.34441600 1 Br Br14 1 0.50129700 0.81637100 0.84441600 1 Br Br15 1 0.00129700 0.18362900 0.15558400 1 Br Br16 1 0.99870300 0.81637100 0.84441600 1 Br Br17 1 0.00129700 0.68362900 0.34441600 1 Br Br18 1 0.49870300 0.18362900 0.15558400 1 Br Br19 1 0.50129700 0.31637100 0.65558400 1 Br Br20 1 0.75000000 0.51485300 0.08673400 1 Br Br21 1 0.25000000 0.48514700 0.91326600 1 Br Br22 1 0.75000000 0.01485300 0.41326600 1 Br Br23 1 0.25000000 0.98514700 0.58673400 1 Br Br24 1 0.75000000 0.18088900 0.91304200 1 Br Br25 1 0.25000000 0.81911100 0.08695800 1 Br Br26 1 0.75000000 0.68088900 0.58695800 1 Br Br27 1 0.25000000 0.31911100 0.41304200 1 " 559514,mp-559514,False,0.0,-2.4149301194886363,2000,"# generated using pymatgen data_Nd4S3NCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.37166168 _cell_length_b 9.37166168 _cell_length_c 6.88513200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999775 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4S3NCl3 _chemical_formula_sum 'Nd8 S6 N2 Cl6' _cell_volume 523.69221344 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.66666700 0.33333300 0.28656000 1 Nd Nd1 1 0.20216200 0.79783800 0.25209000 1 Nd Nd2 1 0.79783800 0.59567700 0.75209000 1 Nd Nd3 1 0.79783800 0.20216200 0.75209000 1 Nd Nd4 1 0.59567700 0.79783800 0.25209000 1 Nd Nd5 1 0.33333300 0.66666700 0.78656000 1 Nd Nd6 1 0.20216200 0.40432300 0.25209000 1 Nd Nd7 1 0.40432300 0.20216200 0.75209000 1 S S8 1 0.53258700 0.46741300 0.03037000 1 S S9 1 0.53258700 0.06517400 0.03037000 1 S S10 1 0.06517400 0.53258700 0.53037000 1 S S11 1 0.93482600 0.46741300 0.03037000 1 S S12 1 0.46741300 0.93482600 0.53037000 1 S S13 1 0.46741300 0.53258700 0.53037000 1 N N14 1 0.66666700 0.33333300 0.63101300 1 N N15 1 0.33333300 0.66666700 0.13101300 1 Cl Cl16 1 0.13132500 0.26264900 0.86248500 1 Cl Cl17 1 0.73735100 0.86867500 0.86248500 1 Cl Cl18 1 0.26264900 0.13132500 0.36248500 1 Cl Cl19 1 0.86867500 0.13132500 0.36248500 1 Cl Cl20 1 0.86867500 0.73735100 0.36248500 1 Cl Cl21 1 0.13132500 0.86867500 0.86248500 1 " 30140,mp-30140,False,0.003839044791666968,-0.8257753135416666,2000,"# generated using pymatgen data_BeI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.09856386 _cell_length_b 14.09856386 _cell_length_c 14.09856386 _cell_angle_alpha 125.11772811 _cell_angle_beta 125.11772811 _cell_angle_gamma 81.34312626 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeI2 _chemical_formula_sum 'Be16 I32' _cell_volume 1805.55584087 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.43721100 0.73295800 0.54357600 1 Be Be1 1 0.48295800 0.43938200 0.79574600 1 Be Be2 1 0.64363500 0.68721100 0.20425400 1 Be Be3 1 0.81278900 0.85636500 0.79574600 1 Be Be4 1 0.06061800 0.01704200 0.20425400 1 Be Be5 1 0.60636500 0.31061800 0.54357600 1 Be Be6 1 0.76704200 0.06278900 0.45642400 1 Be Be7 1 0.18938200 0.89363500 0.45642400 1 Be Be8 1 0.31278900 0.51704200 0.95642400 1 Be Be9 1 0.26704200 0.81061800 0.70425400 1 Be Be10 1 0.10636500 0.56278900 0.29574600 1 Be Be11 1 0.93721100 0.39363500 0.70425400 1 Be Be12 1 0.68938200 0.23295800 0.29574600 1 Be Be13 1 0.14363500 0.93938200 0.95642400 1 Be Be14 1 0.98295800 0.18721100 0.04357600 1 Be Be15 1 0.56061800 0.35636500 0.04357600 1 I I16 1 0.46342300 0.79171200 0.75710500 1 I I17 1 0.54171200 0.28460700 0.82828900 1 I I18 1 0.45631800 0.71342300 0.17171100 1 I I19 1 0.78657700 0.04368200 0.82828900 1 I I20 1 0.21539300 0.95828800 0.17171100 1 I I21 1 0.79368200 0.46539300 0.75710500 1 I I22 1 0.70828800 0.03657700 0.24289500 1 I I23 1 0.03460700 0.70631800 0.24289500 1 I I24 1 0.28657700 0.45828800 0.74289500 1 I I25 1 0.20828800 0.96539300 0.67171100 1 I I26 1 0.29368200 0.53657700 0.32828900 1 I I27 1 0.96342300 0.20631800 0.67171100 1 I I28 1 0.53460700 0.29171200 0.32828900 1 I I29 1 0.95631800 0.78460700 0.74289500 1 I I30 1 0.04171200 0.21342300 0.25710500 1 I I31 1 0.71539300 0.54368200 0.25710500 1 I I32 1 0.38273000 0.88273000 0.50000000 1 I I33 1 0.63273000 0.63273000 0.00000000 1 I I34 1 0.86727000 0.86727000 0.00000000 1 I I35 1 0.61727000 0.11727000 0.50000000 1 I I36 1 0.36727000 0.36727000 0.00000000 1 I I37 1 0.11727000 0.61727000 0.50000000 1 I I38 1 0.88273000 0.38273000 0.50000000 1 I I39 1 0.13273000 0.13273000 0.00000000 1 I I40 1 0.62500000 0.69778800 0.57278800 1 I I41 1 0.44778800 0.37500000 0.57278800 1 I I42 1 0.80221200 0.87500000 0.42721200 1 I I43 1 0.12500000 0.05221200 0.42721200 1 I I44 1 0.12500000 0.55221200 0.92721200 1 I I45 1 0.30221200 0.87500000 0.92721200 1 I I46 1 0.94778800 0.37500000 0.07278800 1 I I47 1 0.62500000 0.19778800 0.07278800 1 " 24136,mp-24136,False,0.0,-0.471149155994695,2000,"# generated using pymatgen data_Cs(BH)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.07446223 _cell_length_b 8.07446223 _cell_length_c 8.07446223 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(BH)6 _chemical_formula_sum 'Cs2 B12 H12' _cell_volume 372.24238740 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 B B2 1 0.95166500 0.79602900 0.04833500 1 B B3 1 0.79602900 0.95166500 0.20397100 1 B B4 1 0.79602900 0.20397100 0.04833500 1 B B5 1 0.79602900 0.04833500 0.95166500 1 B B6 1 0.20397100 0.79602900 0.95166500 1 B B7 1 0.04833500 0.95166500 0.79602900 1 B B8 1 0.04833500 0.79602900 0.20397100 1 B B9 1 0.20397100 0.95166500 0.04833500 1 B B10 1 0.95166500 0.04833500 0.20397100 1 B B11 1 0.04833500 0.20397100 0.95166500 1 B B12 1 0.20397100 0.04833500 0.79602900 1 B B13 1 0.95166500 0.20397100 0.79602900 1 H H14 1 0.65099800 0.91641500 0.34900200 1 H H15 1 0.91641500 0.65099800 0.08358500 1 H H16 1 0.65099800 0.34900200 0.08358500 1 H H17 1 0.65099800 0.08358500 0.91641500 1 H H18 1 0.34900200 0.65099800 0.91641500 1 H H19 1 0.08358500 0.91641500 0.65099800 1 H H20 1 0.08358500 0.65099800 0.34900200 1 H H21 1 0.34900200 0.91641500 0.08358500 1 H H22 1 0.91641500 0.08358500 0.34900200 1 H H23 1 0.08358500 0.34900200 0.91641500 1 H H24 1 0.34900200 0.08358500 0.65099800 1 H H25 1 0.91641500 0.34900200 0.65099800 1 " 570886,mp-570886,False,0.0,-0.8296143583333336,2000,"# generated using pymatgen data_BeI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55410303 _cell_length_b 7.55410303 _cell_length_c 7.55410303 _cell_angle_alpha 132.01495254 _cell_angle_beta 128.99013734 _cell_angle_gamma 72.63179994 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeI2 _chemical_formula_sum 'Be2 I4' _cell_volume 243.25694496 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.75000000 0.75000000 1 Be Be1 1 0.00000000 0.25000000 0.25000000 1 I I2 1 0.90441700 0.10940300 0.79501400 1 I I3 1 0.31438900 0.60940300 0.70498600 1 I I4 1 0.68561100 0.39059700 0.29501400 1 I I5 1 0.09558300 0.89059700 0.20498600 1 " 20865,mp-20865,False,0.0,-0.4047946405555554,2000,"# generated using pymatgen data_YCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63385462 _cell_length_b 4.63385462 _cell_length_c 7.39628100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000888 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuPb _chemical_formula_sum 'Y2 Cu2 Pb2' _cell_volume 137.53993175 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.99924100 1 Y Y1 1 0.00000000 0.00000000 0.49924100 1 Cu Cu2 1 0.66666700 0.33333300 0.32329400 1 Cu Cu3 1 0.33333300 0.66666700 0.82329400 1 Pb Pb4 1 0.33333300 0.66666700 0.22926500 1 Pb Pb5 1 0.66666700 0.33333300 0.72926500 1 " 628583,mp-628583,False,0.10318147666666722,-0.23491316984195265,2000,"# generated using pymatgen data_NaC2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.12810400 _cell_length_b 3.60717100 _cell_length_c 7.28621244 _cell_angle_alpha 63.48537836 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaC2N3 _chemical_formula_sum 'Na4 C8 N12' _cell_volume 355.78609407 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.91248300 0.38062400 0.35826400 1 Na Na1 1 0.08751700 0.61937600 0.64173600 1 Na Na2 1 0.41248300 0.61937600 0.14173600 1 Na Na3 1 0.58751700 0.38062400 0.85826400 1 C C4 1 0.08316000 0.10045200 0.15416700 1 C C5 1 0.22648300 0.22397100 0.04277700 1 C C6 1 0.41684000 0.10045200 0.65416700 1 C C7 1 0.91684000 0.89954800 0.84583300 1 C C8 1 0.77351700 0.77602900 0.95722300 1 C C9 1 0.27351700 0.22397100 0.54277700 1 C C10 1 0.58316000 0.89954800 0.34583300 1 C C11 1 0.72648300 0.77602900 0.45722300 1 N N12 1 0.02542300 0.95370500 0.27530700 1 N N13 1 0.30425600 0.19664700 0.05808900 1 N N14 1 0.64164900 0.72722000 0.48901600 1 N N15 1 0.80425600 0.80335300 0.44191100 1 N N16 1 0.97457700 0.04629500 0.72469300 1 N N17 1 0.19574400 0.19664700 0.55808900 1 N N18 1 0.69574400 0.80335300 0.94191100 1 N N19 1 0.35835100 0.27278000 0.51098400 1 N N20 1 0.14164900 0.27278000 0.01098400 1 N N21 1 0.47457700 0.95370500 0.77530700 1 N N22 1 0.85835100 0.72722000 0.98901600 1 N N23 1 0.52542300 0.04629500 0.22469300 1 " 628593,mp-628593,False,0.0,-0.8370036403846157,2000,"# generated using pymatgen data_Yb5(InSb3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54652600 _cell_length_b 7.45771100 _cell_length_c 23.15854600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb5(InSb3)2 _chemical_formula_sum 'Yb10 In4 Sb12' _cell_volume 785.22933813 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.04148200 0.91025600 1 Yb Yb1 1 0.50000000 0.54148200 0.58974400 1 Yb Yb2 1 0.50000000 0.95851800 0.08974400 1 Yb Yb3 1 0.50000000 0.23091200 0.74433900 1 Yb Yb4 1 0.50000000 0.45851800 0.41025600 1 Yb Yb5 1 0.50000000 0.50000000 0.00000000 1 Yb Yb6 1 0.50000000 0.26908800 0.24433900 1 Yb Yb7 1 0.50000000 0.76908800 0.25566100 1 Yb Yb8 1 0.50000000 0.73091200 0.75566100 1 Yb Yb9 1 0.50000000 0.00000000 0.50000000 1 In In10 1 0.00000000 0.32309500 0.12010700 1 In In11 1 0.00000000 0.67690500 0.87989300 1 In In12 1 0.00000000 0.82309500 0.37989300 1 In In13 1 0.00000000 0.17690500 0.62010700 1 Sb Sb14 1 0.00000000 0.69729900 0.50126300 1 Sb Sb15 1 0.50000000 0.04882300 0.36300100 1 Sb Sb16 1 0.00000000 0.00463600 0.18981800 1 Sb Sb17 1 0.00000000 0.50463600 0.31018200 1 Sb Sb18 1 0.00000000 0.99536400 0.81018200 1 Sb Sb19 1 0.00000000 0.49536400 0.68981800 1 Sb Sb20 1 0.50000000 0.45117700 0.86300100 1 Sb Sb21 1 0.00000000 0.19729900 0.99873700 1 Sb Sb22 1 0.50000000 0.54882300 0.13699900 1 Sb Sb23 1 0.00000000 0.30270100 0.49873700 1 Sb Sb24 1 0.00000000 0.80270100 0.00126300 1 Sb Sb25 1 0.50000000 0.95117700 0.63699900 1 " 20846,mp-20846,False,0.0,-0.4395023884375,2000,"# generated using pymatgen data_CaIn2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76375700 _cell_length_b 7.96057000 _cell_length_c 16.06643500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn2Ir _chemical_formula_sum 'Ca8 In16 Ir8' _cell_volume 737.17288021 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.46105400 0.75000000 0.13821000 1 Ca Ca1 1 0.96105400 0.25000000 0.36179000 1 Ca Ca2 1 0.53894600 0.25000000 0.86179000 1 Ca Ca3 1 0.03894600 0.75000000 0.63821000 1 Ca Ca4 1 0.74796400 0.75000000 0.39761500 1 Ca Ca5 1 0.24796400 0.25000000 0.10238500 1 Ca Ca6 1 0.25203600 0.25000000 0.60238500 1 Ca Ca7 1 0.75203600 0.75000000 0.89761500 1 In In8 1 0.74832500 0.44595000 0.53928800 1 In In9 1 0.25167500 0.94595000 0.46071200 1 In In10 1 0.75167500 0.05405000 0.03928800 1 In In11 1 0.96702200 0.95006600 0.21218700 1 In In12 1 0.24832500 0.55405000 0.96071200 1 In In13 1 0.74832500 0.05405000 0.53928800 1 In In14 1 0.24832500 0.94595000 0.96071200 1 In In15 1 0.25167500 0.55405000 0.46071200 1 In In16 1 0.03297800 0.04993400 0.78781300 1 In In17 1 0.46702200 0.04993400 0.28781300 1 In In18 1 0.03297800 0.45006600 0.78781300 1 In In19 1 0.53297800 0.54993400 0.71218700 1 In In20 1 0.46702200 0.45006600 0.28781300 1 In In21 1 0.53297800 0.95006600 0.71218700 1 In In22 1 0.96702200 0.54993400 0.21218700 1 In In23 1 0.75167500 0.44595000 0.03928800 1 Ir Ir24 1 0.23411600 0.75000000 0.31419500 1 Ir Ir25 1 0.52066500 0.75000000 0.57027100 1 Ir Ir26 1 0.02066500 0.25000000 0.92972900 1 Ir Ir27 1 0.47933500 0.25000000 0.42972900 1 Ir Ir28 1 0.97933500 0.75000000 0.07027100 1 Ir Ir29 1 0.26588400 0.75000000 0.81419500 1 Ir Ir30 1 0.76588400 0.25000000 0.68580500 1 Ir Ir31 1 0.73411600 0.25000000 0.18580500 1 " 628599,mp-628599,False,0.031643679557290305,-1.972247066875,2000,"# generated using pymatgen data_YbBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94739400 _cell_length_b 3.94739400 _cell_length_c 9.74092800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbBi2IO4 _chemical_formula_sum 'Yb1 Bi2 I1 O4' _cell_volume 151.78235489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.75107400 1 Bi Bi2 1 0.50000000 0.50000000 0.24892600 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.85600300 1 O O5 1 0.00000000 0.50000000 0.14399700 1 O O6 1 0.50000000 0.00000000 0.14399700 1 O O7 1 0.00000000 0.50000000 0.85600300 1 " 628606,mp-628606,False,0.021268162222222387,-1.0051119461111115,2000,"# generated using pymatgen data_Rb2PdI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.09637689 _cell_length_b 8.09637689 _cell_length_c 8.09637689 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PdI6 _chemical_formula_sum 'Rb2 Pd1 I6' _cell_volume 375.28149621 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.75000000 0.75000000 1 Rb Rb1 1 0.25000000 0.25000000 0.25000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.23807500 0.76192500 0.76192500 1 I I4 1 0.23807500 0.23807500 0.76192500 1 I I5 1 0.76192500 0.23807500 0.76192500 1 I I6 1 0.76192500 0.76192500 0.23807500 1 I I7 1 0.76192500 0.23807500 0.23807500 1 I I8 1 0.23807500 0.76192500 0.23807500 1 " 628617,mp-628617,False,0.0,-2.2748483625131843,2000,"# generated using pymatgen data_Cs4K2Cu(SiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.59214900 _cell_length_b 10.59214900 _cell_length_c 6.17879400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4K2Cu(SiO4)2 _chemical_formula_sum 'Cs8 K4 Cu2 Si4 O16' _cell_volume 693.22126880 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.38361400 0.86300200 0.00000000 1 Cs Cs1 1 0.61638600 0.13699800 0.00000000 1 Cs Cs2 1 0.86300200 0.38361400 0.00000000 1 Cs Cs3 1 0.88361400 0.63699800 0.50000000 1 Cs Cs4 1 0.13699800 0.61638600 0.00000000 1 Cs Cs5 1 0.36300200 0.11638600 0.50000000 1 Cs Cs6 1 0.11638600 0.36300200 0.50000000 1 Cs Cs7 1 0.63699800 0.88361400 0.50000000 1 K K8 1 0.89709900 0.10290100 0.50000000 1 K K9 1 0.39709900 0.39709900 0.00000000 1 K K10 1 0.60290100 0.60290100 0.00000000 1 K K11 1 0.10290100 0.89709900 0.50000000 1 Cu Cu12 1 0.50000000 0.50000000 0.50000000 1 Cu Cu13 1 0.00000000 0.00000000 0.00000000 1 Si Si14 1 0.82385400 0.82385400 0.00000000 1 Si Si15 1 0.32385400 0.67614600 0.50000000 1 Si Si16 1 0.17614600 0.17614600 0.00000000 1 Si Si17 1 0.67614600 0.32385400 0.50000000 1 O O18 1 0.89763600 0.89763600 0.20725200 1 O O19 1 0.10236400 0.10236400 0.79274800 1 O O20 1 0.85197800 0.67094100 0.00000000 1 O O21 1 0.60236400 0.39763600 0.29274800 1 O O22 1 0.82905900 0.35197800 0.50000000 1 O O23 1 0.60236400 0.39763600 0.70725200 1 O O24 1 0.39763600 0.60236400 0.29274800 1 O O25 1 0.64802200 0.17094100 0.50000000 1 O O26 1 0.67094100 0.85197800 0.00000000 1 O O27 1 0.89763600 0.89763600 0.79274800 1 O O28 1 0.14802200 0.32905900 0.00000000 1 O O29 1 0.10236400 0.10236400 0.20725200 1 O O30 1 0.35197800 0.82905900 0.50000000 1 O O31 1 0.39763600 0.60236400 0.70725200 1 O O32 1 0.32905900 0.14802200 0.00000000 1 O O33 1 0.17094100 0.64802200 0.50000000 1 " 628631,mp-628631,False,0.0,-2.297375439375,2000,"# generated using pymatgen data_GdBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97401300 _cell_length_b 3.97401300 _cell_length_c 9.70676600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdBi2IO4 _chemical_formula_sum 'Gd1 Bi2 I1 O4' _cell_volume 153.29681339 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.74185200 1 Bi Bi2 1 0.50000000 0.50000000 0.25814800 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.14584900 1 O O5 1 0.00000000 0.50000000 0.14584900 1 O O6 1 0.00000000 0.50000000 0.85415100 1 O O7 1 0.50000000 0.00000000 0.85415100 1 " 505812,mp-505812,False,0.0038978498369557357,-2.0716763800724642,2000,"# generated using pymatgen data_Co3Ag2(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40577600 _cell_length_b 6.43835145 _cell_length_c 16.77437159 _cell_angle_alpha 93.91942587 _cell_angle_beta 98.89961103 _cell_angle_gamma 106.98578330 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3Ag2(P2O7)2 _chemical_formula_sum 'Co6 Ag4 P8 O28' _cell_volume 547.63241549 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.41693500 0.95874100 0.65363000 1 Co Co1 1 0.58306500 0.04125900 0.34637000 1 Co Co2 1 0.78560600 0.71818800 0.59188800 1 Co Co3 1 0.21439400 0.28181200 0.40811200 1 Co Co4 1 0.83239000 0.36146800 0.79916100 1 Co Co5 1 0.16761000 0.63853200 0.20083900 1 Ag Ag6 1 0.09142500 0.73365900 0.97952000 1 Ag Ag7 1 0.90857500 0.26634100 0.02048000 1 Ag Ag8 1 0.47958500 0.74302300 0.87125500 1 Ag Ag9 1 0.52041500 0.25697700 0.12874500 1 P P10 1 0.33671700 0.24276100 0.91029700 1 P P11 1 0.66328300 0.75723900 0.08970300 1 P P12 1 0.96188300 0.89954100 0.77837100 1 P P13 1 0.03811700 0.10045900 0.22162900 1 P P14 1 0.84335300 0.22068000 0.54267400 1 P P15 1 0.15664700 0.77932000 0.45732600 1 P P16 1 0.30982000 0.42391100 0.67417000 1 P P17 1 0.69018000 0.57608900 0.32583000 1 O O18 1 0.17072100 0.39913500 0.89344800 1 O O19 1 0.82927900 0.60086500 0.10655200 1 O O20 1 0.29115300 0.13771500 0.98833400 1 O O21 1 0.70884700 0.86228500 0.01166600 1 O O22 1 0.62713000 0.34016600 0.90387700 1 O O23 1 0.37287000 0.65983400 0.09612300 1 O O24 1 0.23508900 0.04344600 0.83595100 1 O O25 1 0.76491100 0.95655400 0.16404900 1 O O26 1 0.86441200 0.69336800 0.82031400 1 O O27 1 0.13558800 0.30663200 0.17968600 1 O O28 1 0.76149300 0.02849900 0.77395400 1 O O29 1 0.23850700 0.97150100 0.22604600 1 O O30 1 0.05205000 0.86056500 0.69793100 1 O O31 1 0.94795000 0.13943500 0.30206900 1 O O32 1 0.72586500 0.40478100 0.55326800 1 O O33 1 0.27413500 0.59521900 0.44673200 1 O O34 1 0.70187700 0.01533600 0.57989500 1 O O35 1 0.29812300 0.98466400 0.42010500 1 O O36 1 0.86658400 0.16063000 0.45400300 1 O O37 1 0.13341600 0.83937000 0.54599700 1 O O38 1 0.14942800 0.29688900 0.58634300 1 O O39 1 0.85057200 0.70311100 0.41365700 1 O O40 1 0.12070100 0.44336300 0.72910100 1 O O41 1 0.87929900 0.55663700 0.27089900 1 O O42 1 0.48878100 0.28398800 0.70227900 1 O O43 1 0.51121900 0.71601200 0.29772100 1 O O44 1 0.47600800 0.65069200 0.65626900 1 O O45 1 0.52399200 0.34930800 0.34373100 1 " 22634,mp-22634,False,0.0,-3.260685818433333,2000,"# generated using pymatgen data_K4SrU3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59978688 _cell_length_b 7.59978688 _cell_length_c 7.59978688 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4SrU3O12 _chemical_formula_sum 'K4 Sr1 U3 O12' _cell_volume 337.89545464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.00000000 1 K K1 1 0.50000000 0.50000000 0.50000000 1 K K2 1 0.00000000 0.00000000 0.50000000 1 K K3 1 0.50000000 0.00000000 0.00000000 1 Sr Sr4 1 0.00000000 0.00000000 0.00000000 1 U U5 1 0.50000000 0.50000000 0.00000000 1 U U6 1 0.50000000 0.00000000 0.50000000 1 U U7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.27826100 0.00000000 0.27826100 1 O O9 1 0.00000000 0.27826100 0.27826100 1 O O10 1 0.50000000 0.25000000 0.75000000 1 O O11 1 0.75000000 0.50000000 0.25000000 1 O O12 1 0.25000000 0.75000000 0.50000000 1 O O13 1 0.75000000 0.25000000 0.50000000 1 O O14 1 0.00000000 0.72173900 0.72173900 1 O O15 1 0.25000000 0.50000000 0.75000000 1 O O16 1 0.50000000 0.75000000 0.25000000 1 O O17 1 0.72173900 0.00000000 0.72173900 1 O O18 1 0.72173900 0.72173900 0.00000000 1 O O19 1 0.27826100 0.27826100 0.00000000 1 " 22627,mp-22627,False,0.0,-0.5401676119642848,2000,"# generated using pymatgen data_Dy2(Ga3Ru)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47974218 _cell_length_b 7.47974218 _cell_length_c 9.72756600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.04163940 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2(Ga3Ru)3 _chemical_formula_sum 'Dy4 Ga18 Ru6' _cell_volume 475.79689055 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.32428400 0.00216700 0.75000000 1 Dy Dy1 1 0.67571600 0.99783300 0.25000000 1 Dy Dy2 1 0.00216700 0.32428400 0.75000000 1 Dy Dy3 1 0.99783300 0.67571600 0.25000000 1 Ga Ga4 1 0.86673500 0.86673500 0.75000000 1 Ga Ga5 1 0.13326500 0.13326500 0.25000000 1 Ga Ga6 1 0.66232000 0.66232000 0.43866500 1 Ga Ga7 1 0.33768000 0.33768000 0.93866500 1 Ga Ga8 1 0.66232000 0.66232000 0.06133500 1 Ga Ga9 1 0.33768000 0.33768000 0.56133500 1 Ga Ga10 1 0.44443300 0.65976900 0.75000000 1 Ga Ga11 1 0.55556700 0.34023100 0.25000000 1 Ga Ga12 1 0.65976900 0.44443300 0.75000000 1 Ga Ga13 1 0.34023100 0.55556700 0.25000000 1 Ga Ga14 1 0.00941500 0.33819300 0.07726600 1 Ga Ga15 1 0.99058500 0.66180700 0.57726600 1 Ga Ga16 1 0.33819300 0.00941500 0.42273400 1 Ga Ga17 1 0.66180700 0.99058500 0.92273400 1 Ga Ga18 1 0.99058500 0.66180700 0.92273400 1 Ga Ga19 1 0.00941500 0.33819300 0.42273400 1 Ga Ga20 1 0.66180700 0.99058500 0.57726600 1 Ga Ga21 1 0.33819300 0.00941500 0.07726600 1 Ru Ru22 1 0.00000000 0.00000000 0.50000000 1 Ru Ru23 1 0.00000000 0.00000000 0.00000000 1 Ru Ru24 1 0.67632000 0.32368000 0.50000000 1 Ru Ru25 1 0.32368000 0.67632000 0.00000000 1 Ru Ru26 1 0.32368000 0.67632000 0.50000000 1 Ru Ru27 1 0.67632000 0.32368000 0.00000000 1 " 628568,mp-628568,False,0.04302359312500048,-0.5802991771874995,2000,"# generated using pymatgen data_FeCu2SnS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46691800 _cell_length_b 5.46691800 _cell_length_c 5.38419100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCu2SnS4 _chemical_formula_sum 'Fe1 Cu2 Sn1 S4' _cell_volume 160.91835244 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.50000000 0.00000000 1 Cu Cu1 1 0.50000000 0.00000000 0.50000000 1 Cu Cu2 1 0.00000000 0.50000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 S S4 1 0.26447200 0.26447200 0.26367700 1 S S5 1 0.73552800 0.26447200 0.73632300 1 S S6 1 0.26447200 0.73552800 0.73632300 1 S S7 1 0.73552800 0.73552800 0.26367700 1 " 554117,mp-554117,False,0.005474879166667002,-3.2035422140500005,2000,"# generated using pymatgen data_KZrCuF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76076657 _cell_length_b 7.76076657 _cell_length_c 10.21719600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.34405877 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZrCuF7 _chemical_formula_sum 'K4 Zr4 Cu4 F28' _cell_volume 565.00305394 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.63718100 0.84704200 0.25000000 1 K K1 1 0.15295800 0.36281900 0.25000000 1 K K2 1 0.84704200 0.63718100 0.75000000 1 K K3 1 0.36281900 0.15295800 0.75000000 1 Zr Zr4 1 0.13379200 0.86620800 0.43110800 1 Zr Zr5 1 0.13379200 0.86620800 0.06889200 1 Zr Zr6 1 0.86620800 0.13379200 0.93110800 1 Zr Zr7 1 0.86620800 0.13379200 0.56889200 1 Cu Cu8 1 0.63393100 0.36606900 0.06993100 1 Cu Cu9 1 0.36606900 0.63393100 0.56993100 1 Cu Cu10 1 0.36606900 0.63393100 0.93006900 1 Cu Cu11 1 0.63393100 0.36606900 0.43006900 1 F F12 1 0.64429000 0.89722000 0.51343500 1 F F13 1 0.35571000 0.10278000 0.48656500 1 F F14 1 0.77764400 0.22235600 0.38586800 1 F F15 1 0.22235600 0.77764400 0.61413200 1 F F16 1 0.02547700 0.97452300 0.61348500 1 F F17 1 0.35571000 0.10278000 0.01343500 1 F F18 1 0.89722000 0.64429000 0.01343500 1 F F19 1 0.99769600 0.72510100 0.25000000 1 F F20 1 0.10278000 0.35571000 0.51343500 1 F F21 1 0.29545500 0.70454500 0.38989500 1 F F22 1 0.58405200 0.41594800 0.25000000 1 F F23 1 0.70454500 0.29545500 0.61010500 1 F F24 1 0.70454500 0.29545500 0.88989500 1 F F25 1 0.97452300 0.02547700 0.38651500 1 F F26 1 0.10278000 0.35571000 0.98656500 1 F F27 1 0.22235600 0.77764400 0.88586800 1 F F28 1 0.41594800 0.58405200 0.75000000 1 F F29 1 0.89722000 0.64429000 0.48656500 1 F F30 1 0.72510100 0.99769600 0.75000000 1 F F31 1 0.02547700 0.97452300 0.88651500 1 F F32 1 0.97452300 0.02547700 0.11348500 1 F F33 1 0.29545500 0.70454500 0.11010500 1 F F34 1 0.64429000 0.89722000 0.98656500 1 F F35 1 0.77764400 0.22235600 0.11413200 1 F F36 1 0.50000000 0.50000000 0.50000000 1 F F37 1 0.00230400 0.27489900 0.75000000 1 F F38 1 0.27489900 0.00230400 0.25000000 1 F F39 1 0.50000000 0.50000000 0.00000000 1 " 554116,mp-554116,False,0.0013299255555567768,-2.945028638333334,2000,"# generated using pymatgen data_BaPb2BrF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04260200 _cell_length_b 6.04260200 _cell_length_c 9.87400200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPb2BrF5 _chemical_formula_sum 'Ba2 Pb4 Br2 F10' _cell_volume 360.52981942 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.00000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Pb Pb2 1 0.00000000 0.50000000 0.32154400 1 Pb Pb3 1 0.50000000 0.00000000 0.67845600 1 Pb Pb4 1 0.50000000 0.00000000 0.27602200 1 Pb Pb5 1 0.00000000 0.50000000 0.72397800 1 Br Br6 1 0.50000000 0.50000000 0.50000000 1 Br Br7 1 0.00000000 0.00000000 0.50000000 1 F F8 1 0.00000000 0.50000000 0.95959200 1 F F9 1 0.26549800 0.23450200 0.81187300 1 F F10 1 0.23450200 0.26549800 0.18812700 1 F F11 1 0.50000000 0.00000000 0.04040800 1 F F12 1 0.73450200 0.76549800 0.81187300 1 F F13 1 0.23450200 0.73450200 0.18812700 1 F F14 1 0.26549800 0.76549800 0.81187300 1 F F15 1 0.73450200 0.23450200 0.81187300 1 F F16 1 0.76549800 0.26549800 0.18812700 1 F F17 1 0.76549800 0.73450200 0.18812700 1 " 560050,mp-560050,False,0.0,-2.607942365869566,2000,"# generated using pymatgen data_SrMo2(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87013700 _cell_length_b 8.04400900 _cell_length_c 12.48220465 _cell_angle_alpha 50.96527266 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMo2(PO4)4 _chemical_formula_sum 'Sr2 Mo4 P8 O32' _cell_volume 613.81209653 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.00000000 1 Sr Sr1 1 0.50000000 0.50000000 0.50000000 1 Mo Mo2 1 0.27976800 0.11207800 0.33595800 1 Mo Mo3 1 0.72023200 0.88792200 0.66404200 1 Mo Mo4 1 0.22023200 0.11207800 0.83595800 1 Mo Mo5 1 0.77976800 0.88792200 0.16404200 1 P P6 1 0.40138400 0.15468200 0.06341400 1 P P7 1 0.38476000 0.53679900 0.78817900 1 P P8 1 0.90138400 0.84531800 0.43658600 1 P P9 1 0.61524000 0.46320100 0.21182100 1 P P10 1 0.09861600 0.15468200 0.56341400 1 P P11 1 0.11524000 0.53679900 0.28817900 1 P P12 1 0.88476000 0.46320100 0.71182100 1 P P13 1 0.59861600 0.84531800 0.93658600 1 O O14 1 0.14961500 0.41693100 0.22986400 1 O O15 1 0.98836800 0.71744900 0.19142700 1 O O16 1 0.23095200 0.59698800 0.82712700 1 O O17 1 0.64961500 0.58306900 0.27013600 1 O O18 1 0.79447500 0.77899600 0.36499600 1 O O19 1 0.26904800 0.59698800 0.32712700 1 O O20 1 0.29447500 0.22100400 0.13500400 1 O O21 1 0.76904800 0.40301200 0.17287300 1 O O22 1 0.50597300 0.63743400 0.06776300 1 O O23 1 0.53971600 0.99746100 0.15985800 1 O O24 1 0.37852000 0.86929700 0.41523300 1 O O25 1 0.00597300 0.36256600 0.43223700 1 O O26 1 0.46028400 0.00253900 0.84014200 1 O O27 1 0.22014800 0.07201300 0.51036400 1 O O28 1 0.99402700 0.63743400 0.56776300 1 O O29 1 0.20552500 0.22100400 0.63500400 1 O O30 1 0.03971600 0.00253900 0.34014200 1 O O31 1 0.51163200 0.71744900 0.69142700 1 O O32 1 0.35038500 0.41693100 0.72986400 1 O O33 1 0.72014800 0.92798700 0.98963600 1 O O34 1 0.96028400 0.99746100 0.65985800 1 O O35 1 0.73095200 0.40301200 0.67287300 1 O O36 1 0.85038500 0.58306900 0.77013600 1 O O37 1 0.62148000 0.13070300 0.58476700 1 O O38 1 0.01163200 0.28255100 0.80857300 1 O O39 1 0.77985200 0.92798700 0.48963600 1 O O40 1 0.48836800 0.28255100 0.30857300 1 O O41 1 0.70552500 0.77899600 0.86499600 1 O O42 1 0.27985200 0.07201300 0.01036400 1 O O43 1 0.87852000 0.13070300 0.08476700 1 O O44 1 0.49402700 0.36256600 0.93223700 1 O O45 1 0.12148000 0.86929700 0.91523300 1 " 628951,mp-628951,False,0.016061451153854378,-2.577277752051282,2000,"# generated using pymatgen data_V2P2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52725000 _cell_length_b 8.54910300 _cell_length_c 9.69204300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2P2O9 _chemical_formula_sum 'V8 P8 O36' _cell_volume 623.69494212 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.53279600 0.69139900 0.49574800 1 V V1 1 0.96720400 0.19139900 0.99574800 1 V V2 1 0.46720400 0.19139900 0.00425200 1 V V3 1 0.46720400 0.30860100 0.50425200 1 V V4 1 0.03279600 0.69139900 0.50425200 1 V V5 1 0.96720400 0.30860100 0.49574800 1 V V6 1 0.03279600 0.80860100 0.00425200 1 V V7 1 0.53279600 0.80860100 0.99574800 1 P P8 1 0.54382300 0.50091900 0.79780400 1 P P9 1 0.95617700 0.00091900 0.29780400 1 P P10 1 0.45617700 0.00091900 0.70219600 1 P P11 1 0.45617700 0.49908100 0.20219600 1 P P12 1 0.04382300 0.50091900 0.20219600 1 P P13 1 0.54382300 0.99908100 0.29780400 1 P P14 1 0.04382300 0.99908100 0.70219600 1 P P15 1 0.95617700 0.49908100 0.79780400 1 O O16 1 0.02886100 0.34642800 0.85436700 1 O O17 1 0.97113900 0.65357200 0.14563300 1 O O18 1 0.47113900 0.84642800 0.35436700 1 O O19 1 0.74609800 0.18129300 0.97356400 1 O O20 1 0.97595400 0.50099100 0.63676300 1 O O21 1 0.96399200 0.35515800 0.13969300 1 O O22 1 0.74609800 0.31870700 0.47356400 1 O O23 1 0.02404600 0.00099100 0.86323700 1 O O24 1 0.52886100 0.15357200 0.64563300 1 O O25 1 0.24609800 0.18129300 0.02643600 1 O O26 1 0.53600800 0.85515800 0.63969300 1 O O27 1 0.97595400 0.99900900 0.13676300 1 O O28 1 0.03600800 0.85515800 0.36030700 1 O O29 1 0.75390200 0.68129300 0.47356400 1 O O30 1 0.53600800 0.64484200 0.13969300 1 O O31 1 0.97113900 0.84642800 0.64563300 1 O O32 1 0.46399200 0.14484200 0.36030700 1 O O33 1 0.25000000 0.00000000 0.66807300 1 O O34 1 0.25000000 0.50000000 0.16807300 1 O O35 1 0.02404600 0.49900900 0.36323700 1 O O36 1 0.52404600 0.00099100 0.13676300 1 O O37 1 0.96399200 0.14484200 0.63969300 1 O O38 1 0.75000000 0.00000000 0.33192700 1 O O39 1 0.25390200 0.68129300 0.52643600 1 O O40 1 0.25390200 0.81870700 0.02643600 1 O O41 1 0.47113900 0.65357200 0.85436700 1 O O42 1 0.46399200 0.35515800 0.86030700 1 O O43 1 0.52886100 0.34642800 0.14563300 1 O O44 1 0.47595400 0.99900900 0.86323700 1 O O45 1 0.03600800 0.64484200 0.86030700 1 O O46 1 0.02886100 0.15357200 0.35436700 1 O O47 1 0.75390200 0.81870700 0.97356400 1 O O48 1 0.47595400 0.50099100 0.36323700 1 O O49 1 0.24609800 0.31870700 0.52643600 1 O O50 1 0.52404600 0.49900900 0.63676300 1 O O51 1 0.75000000 0.50000000 0.83192700 1 " 558352,mp-558352,False,0.1064105814814802,-2.2475933042222227,2000,"# generated using pymatgen data_KWNClF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92240800 _cell_length_b 7.93240900 _cell_length_c 11.61172716 _cell_angle_alpha 80.34927268 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KWNClF5 _chemical_formula_sum 'K4 W4 N4 Cl4 F20' _cell_volume 719.39776745 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.56740400 0.23790400 0.60311400 1 K K1 1 0.43259600 0.76209600 0.39688600 1 K K2 1 0.93259600 0.73790400 0.60311400 1 K K3 1 0.06740400 0.26209600 0.39688600 1 W W4 1 0.48274500 0.66151400 0.73592900 1 W W5 1 0.01725500 0.16151400 0.73592900 1 W W6 1 0.51725500 0.33848600 0.26407100 1 W W7 1 0.98274500 0.83848600 0.26407100 1 N N8 1 0.11081200 0.21935300 0.86323200 1 N N9 1 0.88918800 0.78064700 0.13676800 1 N N10 1 0.38918800 0.71935300 0.86323200 1 N N11 1 0.61081200 0.28064700 0.13676800 1 Cl Cl12 1 0.32131000 0.77324000 0.98222700 1 Cl Cl13 1 0.17869000 0.27324000 0.98222700 1 Cl Cl14 1 0.82131000 0.72676000 0.01777300 1 Cl Cl15 1 0.67869000 0.22676000 0.01777300 1 F F16 1 0.04634000 0.91647100 0.77584500 1 F F17 1 0.96493300 0.39251000 0.65528900 1 F F18 1 0.95366000 0.08352900 0.22415500 1 F F19 1 0.03506700 0.60749000 0.34471100 1 F F20 1 0.21240800 0.85481500 0.20354600 1 F F21 1 0.28161100 0.67276000 0.63723000 1 F F22 1 0.45366000 0.41647100 0.77584500 1 F F23 1 0.54634000 0.58352900 0.22415500 1 F F24 1 0.78759200 0.14518500 0.79645400 1 F F25 1 0.46493300 0.10749000 0.34471100 1 F F26 1 0.10035700 0.90284200 0.40684600 1 F F27 1 0.71240800 0.64518500 0.79645400 1 F F28 1 0.39964300 0.40284200 0.40684600 1 F F29 1 0.71838900 0.32724000 0.36277000 1 F F30 1 0.89964300 0.09715800 0.59315400 1 F F31 1 0.60035700 0.59715800 0.59315400 1 F F32 1 0.28759200 0.35481500 0.20354600 1 F F33 1 0.53506700 0.89251000 0.65528900 1 F F34 1 0.78161100 0.82724000 0.36277000 1 F F35 1 0.21838900 0.17276000 0.63723000 1 " 558331,mp-558331,False,0.021552544656866957,-1.7231990054166662,2000,"# generated using pymatgen data_Ca5W(N2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79737900 _cell_length_b 6.14827700 _cell_length_c 8.52663437 _cell_angle_alpha 89.18087005 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5W(N2O)2 _chemical_formula_sum 'Ca10 W2 N8 O4' _cell_volume 356.31012786 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.48948200 0.27090600 0.33313100 1 Ca Ca1 1 0.75000000 0.49768700 0.01665900 1 Ca Ca2 1 0.51051800 0.72909400 0.66686900 1 Ca Ca3 1 0.25000000 0.50231300 0.98334100 1 Ca Ca4 1 0.50000000 0.00000000 0.00000000 1 Ca Ca5 1 0.75000000 0.80587700 0.33014900 1 Ca Ca6 1 0.00000000 0.00000000 0.00000000 1 Ca Ca7 1 0.01051800 0.27090600 0.33313100 1 Ca Ca8 1 0.98948200 0.72909400 0.66686900 1 Ca Ca9 1 0.25000000 0.19412300 0.66985100 1 W W10 1 0.75000000 0.27860700 0.67727000 1 W W11 1 0.25000000 0.72139300 0.32273000 1 N N12 1 0.97562000 0.33320700 0.80946400 1 N N13 1 0.75000000 0.02221100 0.55577500 1 N N14 1 0.47562000 0.66679300 0.19053600 1 N N15 1 0.25000000 0.97778900 0.44422500 1 N N16 1 0.52438000 0.33320700 0.80946400 1 N N17 1 0.02438000 0.66679300 0.19053600 1 N N18 1 0.25000000 0.49789600 0.47670800 1 N N19 1 0.75000000 0.50210400 0.52329200 1 O O20 1 0.75000000 0.15315600 0.17161400 1 O O21 1 0.25000000 0.19461600 0.12622500 1 O O22 1 0.75000000 0.80538400 0.87377500 1 O O23 1 0.25000000 0.84684400 0.82838600 1 " 558316,mp-558316,False,0.01972526036764677,-2.716976697352941,2000,"# generated using pymatgen data_La4Ni3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.22502739 _cell_length_b 14.22502739 _cell_length_c 5.53777300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 157.88258077 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Ni3O10 _chemical_formula_sum 'La8 Ni6 O20' _cell_volume 421.90356464 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.93236400 0.06763600 0.49996900 1 La La1 1 0.06763600 0.93236400 0.50003100 1 La La2 1 0.56763600 0.43236400 0.99996900 1 La La3 1 0.43236400 0.56763600 0.00003100 1 La La4 1 0.80125900 0.19874100 0.48924300 1 La La5 1 0.19874100 0.80125900 0.51075700 1 La La6 1 0.69874100 0.30125900 0.98924300 1 La La7 1 0.30125900 0.69874100 0.01075700 1 Ni Ni8 1 0.50000000 0.50000000 0.50000000 1 Ni Ni9 1 0.00000000 0.00000000 0.00000000 1 Ni Ni10 1 0.63982500 0.36017500 0.49826300 1 Ni Ni11 1 0.36017500 0.63982500 0.50173700 1 Ni Ni12 1 0.86017500 0.13982500 0.99826300 1 Ni Ni13 1 0.13982500 0.86017500 0.00173700 1 O O14 1 0.75887100 0.74112900 0.75000000 1 O O15 1 0.74112900 0.75887100 0.25000000 1 O O16 1 0.24112900 0.25887100 0.25000000 1 O O17 1 0.25887100 0.24112900 0.75000000 1 O O18 1 0.56867300 0.43132700 0.44011900 1 O O19 1 0.43132700 0.56867300 0.55988100 1 O O20 1 0.93132700 0.06867300 0.94011900 1 O O21 1 0.06867300 0.93132700 0.05988100 1 O O22 1 0.88335500 0.61664500 0.75000000 1 O O23 1 0.61664500 0.88335500 0.25000000 1 O O24 1 0.11664500 0.38335500 0.25000000 1 O O25 1 0.38335500 0.11664500 0.75000000 1 O O26 1 0.71708700 0.28291300 0.54020100 1 O O27 1 0.28291300 0.71708700 0.45979900 1 O O28 1 0.78291300 0.21708700 0.04020100 1 O O29 1 0.21708700 0.78291300 0.95979900 1 O O30 1 0.89670600 0.60329400 0.25000000 1 O O31 1 0.60329400 0.89670600 0.75000000 1 O O32 1 0.10329400 0.39670600 0.75000000 1 O O33 1 0.39670600 0.10329400 0.25000000 1 " 510002,mp-510002,False,0.0,-1.6211712827333338,2000,"# generated using pymatgen data_K2Sn(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72521208 _cell_length_b 5.72521208 _cell_length_c 5.72521161 _cell_angle_alpha 71.38042968 _cell_angle_beta 71.38042968 _cell_angle_gamma 71.38042691 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Sn(HO)6 _chemical_formula_sum 'K2 Sn1 H6 O6' _cell_volume 163.52089499 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.29076400 0.29076400 0.29076400 1 K K1 1 0.70923600 0.70923600 0.70923600 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.81091100 0.36061500 0.24146500 1 H H4 1 0.36061500 0.24146500 0.81091100 1 H H5 1 0.24146500 0.81091100 0.36061500 1 H H6 1 0.18908900 0.63938500 0.75853500 1 H H7 1 0.63938500 0.75853500 0.18908900 1 H H8 1 0.75853500 0.18908900 0.63938500 1 O O9 1 0.80147500 0.18062100 0.29938700 1 O O10 1 0.18062100 0.29938700 0.80147500 1 O O11 1 0.29938700 0.80147500 0.18062100 1 O O12 1 0.19852500 0.81937900 0.70061300 1 O O13 1 0.81937900 0.70061300 0.19852500 1 O O14 1 0.70061300 0.19852500 0.81937900 1 " 20838,mp-20838,False,0.0,-0.33225247583333345,2000,"# generated using pymatgen data_CaIn4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29695500 _cell_length_b 7.59448500 _cell_length_c 8.79013400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn4Ir _chemical_formula_sum 'Ca2 In8 Ir2' _cell_volume 286.84985182 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.40178200 0.25000000 1 Ca Ca1 1 0.00000000 0.59821800 0.75000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.50000000 0.31513400 0.56513000 1 In In4 1 0.50000000 0.06731300 0.25000000 1 In In5 1 0.00000000 0.00000000 0.50000000 1 In In6 1 0.50000000 0.93268700 0.75000000 1 In In7 1 0.50000000 0.31513400 0.93487000 1 In In8 1 0.50000000 0.68486600 0.06513000 1 In In9 1 0.50000000 0.68486600 0.43487000 1 Ir Ir10 1 0.00000000 0.80481300 0.25000000 1 Ir Ir11 1 0.00000000 0.19518700 0.75000000 1 " 22583,mp-22583,False,0.0,-0.8233198601401512,2000,"# generated using pymatgen data_KInP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75797018 _cell_length_b 6.75797018 _cell_length_c 6.52557194 _cell_angle_alpha 84.12245043 _cell_angle_beta 84.12245043 _cell_angle_gamma 97.82257425 _symmetry_Int_Tables_number 1 _chemical_formula_structural KInP2S7 _chemical_formula_sum 'K1 In1 P2 S7' _cell_volume 291.64469582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.08314800 0.91685200 0.50000000 1 In In1 1 0.49892600 0.50107400 0.00000000 1 P P2 1 0.63831600 0.96170000 0.08667100 1 P P3 1 0.03830000 0.36168400 0.91332900 1 S S4 1 0.95943300 0.04056700 0.00000000 1 S S5 1 0.82626000 0.47249900 0.75275300 1 S S6 1 0.63074500 0.71134000 0.29188200 1 S S7 1 0.28866000 0.36925500 0.70811800 1 S S8 1 0.51384000 0.88663000 0.83095100 1 S S9 1 0.11337000 0.48616000 0.16904900 1 S S10 1 0.52750100 0.17374000 0.24724700 1 " 510075,mp-510075,False,0.0,-0.7070186239655177,2000,"# generated using pymatgen data_Cs7Au5O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.60644386 _cell_length_b 10.60644386 _cell_length_c 10.60644386 _cell_angle_alpha 146.23762733 _cell_angle_beta 124.99060573 _cell_angle_gamma 66.12192280 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs7Au5O2 _chemical_formula_sum 'Cs7 Au5 O2' _cell_volume 536.42993874 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.61273200 0.83298300 0.77974900 1 Cs Cs1 1 0.78987800 0.50000000 0.28987800 1 Cs Cs2 1 0.05323400 0.83298300 0.22025100 1 Cs Cs3 1 0.38726800 0.16701700 0.22025100 1 Cs Cs4 1 0.94676600 0.16701700 0.77974900 1 Cs Cs5 1 0.21012200 0.50000000 0.71012200 1 Cs Cs6 1 0.50000000 0.00000000 0.50000000 1 Au Au7 1 0.64941500 0.64941500 0.00000000 1 Au Au8 1 0.80896600 0.30896600 0.50000000 1 Au Au9 1 0.00000000 0.00000000 0.00000000 1 Au Au10 1 0.35058500 0.35058500 0.00000000 1 Au Au11 1 0.19103400 0.69103400 0.50000000 1 O O12 1 0.79128500 0.00000000 0.79128500 1 O O13 1 0.20871500 0.00000000 0.20871500 1 " 510076,mp-510076,False,0.0,-0.6940675258928576,2000,"# generated using pymatgen data_Rb7Au5O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.15256695 _cell_length_b 10.15256695 _cell_length_c 10.15256695 _cell_angle_alpha 146.74731743 _cell_angle_beta 124.34042448 _cell_angle_gamma 66.39873662 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb7Au5O2 _chemical_formula_sum 'Rb7 Au5 O2' _cell_volume 467.87483740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.61192100 0.83390100 0.77802000 1 Rb Rb1 1 0.78885700 0.50000000 0.28885700 1 Rb Rb2 1 0.05588100 0.83390100 0.22198000 1 Rb Rb3 1 0.38807900 0.16609900 0.22198000 1 Rb Rb4 1 0.94411900 0.16609900 0.77802000 1 Rb Rb5 1 0.21114300 0.50000000 0.71114300 1 Rb Rb6 1 0.50000000 0.00000000 0.50000000 1 Au Au7 1 0.65176200 0.65176200 0.00000000 1 Au Au8 1 0.80709000 0.30709000 0.50000000 1 Au Au9 1 0.00000000 0.00000000 0.00000000 1 Au Au10 1 0.34823800 0.34823800 0.00000000 1 Au Au11 1 0.19291000 0.69291000 0.50000000 1 O O12 1 0.78463200 0.00000000 0.78463200 1 O O13 1 0.21536800 0.00000000 0.21536800 1 " 628705,mp-628705,False,0.14388200055555433,-0.2970964433333337,2000,"# generated using pymatgen data_YbFeGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69080160 _cell_length_b 5.69080160 _cell_length_c 7.14486319 _cell_angle_alpha 55.05360428 _cell_angle_beta 55.05360428 _cell_angle_gamma 40.52220405 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbFeGe _chemical_formula_sum 'Yb2 Fe2 Ge2' _cell_volume 119.06332823 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.44477900 0.44477900 0.79193200 1 Yb Yb1 1 0.55522100 0.55522100 0.20806800 1 Fe Fe2 1 0.77864800 0.77864800 0.57530400 1 Fe Fe3 1 0.22135200 0.22135200 0.42469600 1 Ge Ge4 1 0.84268800 0.84268800 0.18727000 1 Ge Ge5 1 0.15731200 0.15731200 0.81273000 1 " 570887,mp-570887,False,0.0,-0.847447250412037,2000,"# generated using pymatgen data_K2Ag2SnSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01734900 _cell_length_b 7.69126700 _cell_length_c 12.47791974 _cell_angle_alpha 66.16747479 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ag2SnSe4 _chemical_formula_sum 'K4 Ag4 Sn2 Se8' _cell_volume 528.24866452 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.52157700 0.00000000 0.25000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 0.47842300 0.00000000 0.75000000 1 K K3 1 0.00000000 0.00000000 0.50000000 1 Ag Ag4 1 0.75002700 0.50094900 0.03186200 1 Ag Ag5 1 0.24997300 0.50094900 0.53186200 1 Ag Ag6 1 0.24997300 0.49905100 0.96813800 1 Ag Ag7 1 0.75002700 0.49905100 0.46813800 1 Sn Sn8 1 0.24920300 0.50000000 0.25000000 1 Sn Sn9 1 0.75079700 0.50000000 0.75000000 1 Se Se10 1 0.03087500 0.73320400 0.31139400 1 Se Se11 1 0.52981300 0.26667000 0.92641900 1 Se Se12 1 0.47018700 0.73333000 0.07358100 1 Se Se13 1 0.52981300 0.73333000 0.57358100 1 Se Se14 1 0.03087500 0.26679600 0.18860600 1 Se Se15 1 0.47018700 0.26667000 0.42641900 1 Se Se16 1 0.96912500 0.73320400 0.81139400 1 Se Se17 1 0.96912500 0.26679600 0.68860600 1 " 628305,mp-628305,False,0.0,-1.0233680507257543,2000,"# generated using pymatgen data_K2MnSnSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.74336400 _cell_length_b 10.74336400 _cell_length_c 8.42011500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MnSnSe4 _chemical_formula_sum 'K8 Mn4 Sn4 Se16' _cell_volume 971.84857899 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25282200 0.75282200 0.75000000 1 K K1 1 0.50000000 0.50000000 0.50000000 1 K K2 1 0.00000000 0.00000000 0.00000000 1 K K3 1 0.74717800 0.24717800 0.75000000 1 K K4 1 0.00000000 0.50000000 0.25000000 1 K K5 1 0.50000000 0.00000000 0.75000000 1 K K6 1 0.24717800 0.25282200 0.25000000 1 K K7 1 0.75282200 0.74717800 0.25000000 1 Mn Mn8 1 0.50000000 0.50000000 0.00000000 1 Mn Mn9 1 0.00000000 0.00000000 0.50000000 1 Mn Mn10 1 0.00000000 0.50000000 0.75000000 1 Mn Mn11 1 0.50000000 0.00000000 0.25000000 1 Sn Sn12 1 0.27843500 0.77843500 0.25000000 1 Sn Sn13 1 0.72156500 0.22156500 0.25000000 1 Sn Sn14 1 0.22156500 0.27843500 0.75000000 1 Sn Sn15 1 0.77843500 0.72156500 0.75000000 1 Se Se16 1 0.28820500 0.56542200 0.10688200 1 Se Se17 1 0.97139300 0.69523200 0.92925400 1 Se Se18 1 0.47139300 0.80476800 0.42925400 1 Se Se19 1 0.71179500 0.43457800 0.10688200 1 Se Se20 1 0.02860700 0.30476800 0.92925400 1 Se Se21 1 0.69523200 0.02860700 0.07074600 1 Se Se22 1 0.52860700 0.19523200 0.42925400 1 Se Se23 1 0.80476800 0.52860700 0.57074600 1 Se Se24 1 0.21179500 0.06542200 0.60688200 1 Se Se25 1 0.78820500 0.93457800 0.60688200 1 Se Se26 1 0.19523200 0.47139300 0.57074600 1 Se Se27 1 0.56542200 0.71179500 0.89311800 1 Se Se28 1 0.43457800 0.28820500 0.89311800 1 Se Se29 1 0.93457800 0.21179500 0.39311800 1 Se Se30 1 0.30476800 0.97139300 0.07074600 1 Se Se31 1 0.06542200 0.78820500 0.39311800 1 " 628185,mp-628185,False,0.0,-1.0251700476201155,2000,"# generated using pymatgen data_K3NaSn3Se8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32824500 _cell_length_b 8.32824500 _cell_length_c 13.93411000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3NaSn3Se8 _chemical_formula_sum 'K6 Na2 Sn6 Se16' _cell_volume 966.46519861 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.72285300 1 K K1 1 0.50000000 0.50000000 0.72285300 1 K K2 1 0.50000000 0.50000000 0.27714700 1 K K3 1 0.00000000 0.00000000 0.27714700 1 K K4 1 0.50000000 0.50000000 0.00000000 1 K K5 1 0.00000000 0.00000000 0.00000000 1 Na Na6 1 0.00000000 0.50000000 0.00000000 1 Na Na7 1 0.50000000 0.00000000 0.00000000 1 Sn Sn8 1 0.50000000 0.00000000 0.75414500 1 Sn Sn9 1 0.50000000 0.00000000 0.24585500 1 Sn Sn10 1 0.00000000 0.50000000 0.75414500 1 Sn Sn11 1 0.00000000 0.50000000 0.24585500 1 Sn Sn12 1 0.50000000 0.00000000 0.50000000 1 Sn Sn13 1 0.00000000 0.50000000 0.50000000 1 Se Se14 1 0.33569900 0.83569900 0.62320400 1 Se Se15 1 0.18088100 0.68088100 0.85271300 1 Se Se16 1 0.83569900 0.33569900 0.37679600 1 Se Se17 1 0.33569900 0.16430100 0.37679600 1 Se Se18 1 0.68088100 0.81911900 0.85271300 1 Se Se19 1 0.68088100 0.18088100 0.14728700 1 Se Se20 1 0.81911900 0.68088100 0.14728700 1 Se Se21 1 0.31911900 0.81911900 0.14728700 1 Se Se22 1 0.83569900 0.66430100 0.62320400 1 Se Se23 1 0.81911900 0.31911900 0.85271300 1 Se Se24 1 0.66430100 0.83569900 0.37679600 1 Se Se25 1 0.66430100 0.16430100 0.62320400 1 Se Se26 1 0.16430100 0.66430100 0.37679600 1 Se Se27 1 0.18088100 0.31911900 0.14728700 1 Se Se28 1 0.16430100 0.33569900 0.62320400 1 Se Se29 1 0.31911900 0.18088100 0.85271300 1 " 558802,mp-558802,False,0.007321589642856452,-1.3472267057142864,2000,"# generated using pymatgen data_Hg2MoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49797151 _cell_length_b 7.49797151 _cell_length_c 5.05743481 _cell_angle_alpha 75.01753684 _cell_angle_beta 75.01753684 _cell_angle_gamma 106.83005847 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2MoO4 _chemical_formula_sum 'Hg4 Mo2 O8' _cell_volume 245.21435073 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.53353800 0.75373100 0.52089700 1 Hg Hg1 1 0.24626900 0.46646200 0.97910300 1 Hg Hg2 1 0.46646200 0.24626900 0.47910300 1 Hg Hg3 1 0.75373100 0.53353800 0.02089700 1 Mo Mo4 1 0.09850500 0.90149500 0.25000000 1 Mo Mo5 1 0.90149500 0.09850500 0.75000000 1 O O6 1 0.66947200 0.05177100 0.69907100 1 O O7 1 0.33052800 0.94822900 0.30092900 1 O O8 1 0.18280700 0.08863500 0.85494300 1 O O9 1 0.08863500 0.18280700 0.35494300 1 O O10 1 0.05177100 0.66947200 0.19907100 1 O O11 1 0.91136500 0.81719300 0.64505700 1 O O12 1 0.81719300 0.91136500 0.14505700 1 O O13 1 0.94822900 0.33052800 0.80092900 1 " 505697,mp-505697,False,0.0,-2.2568963668817204,2000,"# generated using pymatgen data_Bi6P4PbO20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05320300 _cell_length_b 7.73982669 _cell_length_c 9.29843789 _cell_angle_alpha 107.11819734 _cell_angle_beta 93.19233011 _cell_angle_gamma 111.95732258 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi6P4PbO20 _chemical_formula_sum 'Bi6 P4 Pb1 O20' _cell_volume 441.99411991 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.19360900 0.69565900 0.67460800 1 Bi Bi1 1 0.80639100 0.30434100 0.32539200 1 Bi Bi2 1 0.56098300 0.20728900 0.91182900 1 Bi Bi3 1 0.43901700 0.79271100 0.08817100 1 Bi Bi4 1 0.66848200 0.87386600 0.49024900 1 Bi Bi5 1 0.33151800 0.12613400 0.50975100 1 P P6 1 0.95305700 0.73007000 0.24395900 1 P P7 1 0.04694300 0.26993000 0.75604100 1 P P8 1 0.34958900 0.40078700 0.25847200 1 P P9 1 0.65041100 0.59921300 0.74152800 1 Pb Pb10 1 0.00000000 0.00000000 0.00000000 1 O O11 1 0.12336500 0.82576700 0.15771500 1 O O12 1 0.87663500 0.17423300 0.84228500 1 O O13 1 0.13447800 0.26755100 0.28323600 1 O O14 1 0.86552200 0.73244900 0.71676400 1 O O15 1 0.78602200 0.81749000 0.24126200 1 O O16 1 0.21397800 0.18251000 0.75873800 1 O O17 1 0.67640700 0.09393200 0.09736400 1 O O18 1 0.32359300 0.90606800 0.90263600 1 O O19 1 0.37789900 0.62099300 0.31289100 1 O O20 1 0.62210100 0.37900700 0.68710900 1 O O21 1 0.35656300 0.32952100 0.08540500 1 O O22 1 0.64343700 0.67047900 0.91459500 1 O O23 1 0.55420300 0.02793500 0.36290000 1 O O24 1 0.44579700 0.97206500 0.63710000 1 O O25 1 0.52202700 0.38006800 0.35588700 1 O O26 1 0.47797300 0.61993200 0.64411300 1 O O27 1 0.04830600 0.79021300 0.41649600 1 O O28 1 0.95169400 0.20978700 0.58350400 1 O O29 1 0.85562500 0.50039500 0.16891000 1 O O30 1 0.14437500 0.49960500 0.83109000 1 " 976955,mp-976955,False,0.0,-2.597803532407407,2000,"# generated using pymatgen data_Li2RuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71893700 _cell_length_b 4.71893700 _cell_length_c 9.29712500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2RuF6 _chemical_formula_sum 'Li4 Ru2 F12' _cell_volume 207.03178606 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.16760000 1 Li Li1 1 0.00000000 0.00000000 0.33240000 1 Li Li2 1 0.00000000 0.00000000 0.66760000 1 Li Li3 1 0.50000000 0.50000000 0.83240000 1 Ru Ru4 1 0.00000000 0.00000000 0.00000000 1 Ru Ru5 1 0.50000000 0.50000000 0.50000000 1 F F6 1 0.28821200 0.28821200 0.00000000 1 F F7 1 0.71178800 0.71178800 0.00000000 1 F F8 1 0.80573700 0.19426300 0.16046500 1 F F9 1 0.19426300 0.80573700 0.16046500 1 F F10 1 0.30573700 0.30573700 0.33953500 1 F F11 1 0.69426300 0.69426300 0.33953500 1 F F12 1 0.78821200 0.21178800 0.50000000 1 F F13 1 0.21178800 0.78821200 0.50000000 1 F F14 1 0.30573700 0.30573700 0.66046500 1 F F15 1 0.69426300 0.69426300 0.66046500 1 F F16 1 0.80573700 0.19426300 0.83953500 1 F F17 1 0.19426300 0.80573700 0.83953500 1 " 549333,mp-549333,False,0.0,-2.276356374375,2000,"# generated using pymatgen data_NdBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01302800 _cell_length_b 4.01302800 _cell_length_c 9.75808600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBi2IO4 _chemical_formula_sum 'Nd1 Bi2 I1 O4' _cell_volume 157.14805898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.26073900 1 Bi Bi2 1 0.50000000 0.50000000 0.73926100 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15001700 1 O O5 1 0.50000000 0.00000000 0.84998300 1 O O6 1 0.00000000 0.50000000 0.84998300 1 O O7 1 0.50000000 0.00000000 0.15001700 1 " 505700,mp-505700,False,0.0,-1.140028940046875,2000,"# generated using pymatgen data_KInSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25581843 _cell_length_b 8.25581843 _cell_length_c 15.95905243 _cell_angle_alpha 82.57019006 _cell_angle_beta 82.57019006 _cell_angle_gamma 89.97008476 _symmetry_Int_Tables_number 1 _chemical_formula_structural KInSe2 _chemical_formula_sum 'K8 In8 Se16' _cell_volume 1069.41181416 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.15369700 0.78037700 0.88625700 1 K K1 1 0.21962300 0.84630300 0.61374300 1 K K2 1 0.84630300 0.21962300 0.11374300 1 K K3 1 0.78037700 0.15369700 0.38625700 1 K K4 1 0.22071400 0.34399800 0.61856700 1 K K5 1 0.65600200 0.77928600 0.88143300 1 K K6 1 0.77928600 0.65600200 0.38143300 1 K K7 1 0.34399800 0.22071400 0.11856700 1 In In8 1 0.91233200 0.28914500 0.84383400 1 In In9 1 0.71085500 0.08766800 0.65616600 1 In In10 1 0.08766800 0.71085500 0.15616600 1 In In11 1 0.28914500 0.91233200 0.34383400 1 In In12 1 0.71090500 0.58435800 0.65642200 1 In In13 1 0.41564200 0.28909500 0.84357800 1 In In14 1 0.28909500 0.41564200 0.34357800 1 In In15 1 0.58435800 0.71090500 0.15642200 1 Se Se16 1 0.95115500 0.57526900 0.74980200 1 Se Se17 1 0.42473100 0.04884500 0.75019800 1 Se Se18 1 0.04884500 0.42473100 0.25019800 1 Se Se19 1 0.57526900 0.95115500 0.24980200 1 Se Se20 1 0.13881100 0.26253200 0.94580800 1 Se Se21 1 0.73746800 0.86118900 0.55419200 1 Se Se22 1 0.86118900 0.73746800 0.05419200 1 Se Se23 1 0.26253200 0.13881100 0.44580800 1 Se Se24 1 0.95043100 0.04956900 0.75000000 1 Se Se25 1 0.04956900 0.95043100 0.25000000 1 Se Se26 1 0.63801500 0.26358800 0.94690600 1 Se Se27 1 0.73641200 0.36198500 0.55309400 1 Se Se28 1 0.36198500 0.73641200 0.05309400 1 Se Se29 1 0.26358800 0.63801500 0.44690600 1 Se Se30 1 0.42435400 0.57564600 0.75000000 1 Se Se31 1 0.57564600 0.42435400 0.25000000 1 " 607223,mp-607223,False,0.4403423634374999,0.4403423634374999,2000,"# generated using pymatgen data_Np3In _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58106000 _cell_length_b 4.58106000 _cell_length_c 4.58106000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np3In _chemical_formula_sum 'Np3 In1' _cell_volume 96.13863239 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.00000000 0.50000000 0.50000000 1 Np Np1 1 0.50000000 0.00000000 0.50000000 1 Np Np2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 " 505702,mp-505702,False,0.0,-1.7201035996428575,2000,"# generated using pymatgen data_Pb2CO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25264400 _cell_length_b 9.49909700 _cell_length_c 9.50266200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb2CO4 _chemical_formula_sum 'Pb8 C4 O16' _cell_volume 474.13888268 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.01208700 0.54538300 0.58759200 1 Pb Pb1 1 0.51208700 0.95461700 0.41240800 1 Pb Pb2 1 0.98791300 0.04538300 0.91240800 1 Pb Pb3 1 0.48791300 0.45461700 0.08759200 1 Pb Pb4 1 0.95044300 0.24461200 0.35009400 1 Pb Pb5 1 0.45044300 0.25538800 0.64990600 1 Pb Pb6 1 0.04955700 0.74461200 0.14990600 1 Pb Pb7 1 0.54955700 0.75538800 0.85009400 1 C C8 1 0.98990300 0.49424400 0.90268400 1 C C9 1 0.48990300 0.00575600 0.09731600 1 C C10 1 0.01009700 0.99424400 0.59731600 1 C C11 1 0.51009700 0.50575600 0.40268400 1 O O12 1 0.20484400 0.48690200 0.83743600 1 O O13 1 0.70484400 0.01309800 0.16256400 1 O O14 1 0.79515600 0.98690200 0.66256400 1 O O15 1 0.29515600 0.51309800 0.33743600 1 O O16 1 0.72196900 0.49088900 0.33290400 1 O O17 1 0.22196900 0.00911100 0.66709600 1 O O18 1 0.27803100 0.99088900 0.16709600 1 O O19 1 0.77803100 0.50911100 0.83290400 1 O O20 1 0.01791900 0.98649700 0.45945700 1 O O21 1 0.51791900 0.51350300 0.54054300 1 O O22 1 0.98208100 0.48649700 0.04054300 1 O O23 1 0.48208100 0.01350300 0.95945700 1 O O24 1 0.04503900 0.31428000 0.57091000 1 O O25 1 0.54503900 0.18572000 0.42909000 1 O O26 1 0.95496100 0.81428000 0.92909000 1 O O27 1 0.45496100 0.68572000 0.07091000 1 " 1072104,mp-1072104,False,0.0057889855555544045,-2.071283881666666,2000,"# generated using pymatgen data_GeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.90467400 _cell_length_b 4.42882200 _cell_length_c 4.52662600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeO2 _chemical_formula_sum 'Ge2 O4' _cell_volume 58.23180294 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.50000000 0.50000000 0.50000000 1 Ge Ge1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.50000000 0.79527100 0.18151600 1 O O3 1 0.50000000 0.20472900 0.81848400 1 O O4 1 0.00000000 0.70472900 0.68151600 1 O O5 1 0.00000000 0.29527100 0.31848400 1 " 20930,mp-20930,False,0.00531038562500008,-1.4845387325,2000,"# generated using pymatgen data_InCuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14772979 _cell_length_b 6.14772979 _cell_length_c 6.14772966 _cell_angle_alpha 31.76621454 _cell_angle_beta 31.76621454 _cell_angle_gamma 31.76621522 _symmetry_Int_Tables_number 1 _chemical_formula_structural InCuO2 _chemical_formula_sum 'In1 Cu1 O2' _cell_volume 57.19541389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.50000000 0.50000000 0.50000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.89413400 0.89413400 0.89413400 1 O O3 1 0.10586600 0.10586600 0.10586600 1 " 21290,mp-21290,False,0.0,-0.9945842655555555,2000,"# generated using pymatgen data_HoInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67692022 _cell_length_b 7.67692022 _cell_length_c 3.84833200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000192 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoInPt _chemical_formula_sum 'Ho3 In3 Pt3' _cell_volume 196.41615738 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.59399700 0.00000000 0.50000000 1 Ho Ho1 1 0.40600300 0.40600300 0.50000000 1 Ho Ho2 1 0.00000000 0.59399700 0.50000000 1 In In3 1 0.73885500 0.73885500 0.00000000 1 In In4 1 0.00000000 0.26114500 0.00000000 1 In In5 1 0.26114500 0.00000000 0.00000000 1 Pt Pt6 1 0.33333300 0.66666700 0.00000000 1 Pt Pt7 1 0.66666700 0.33333300 0.00000000 1 Pt Pt8 1 0.00000000 0.00000000 0.50000000 1 " 31297,mp-31297,False,0.0,-0.905873285,2000,"# generated using pymatgen data_ScInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64353570 _cell_length_b 7.64353570 _cell_length_c 3.52023800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999737 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScInPt _chemical_formula_sum 'Sc3 In3 Pt3' _cell_volume 178.11121497 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.60194200 0.00000000 0.00000000 1 Sc Sc1 1 0.39805800 0.39805800 0.00000000 1 Sc Sc2 1 0.00000000 0.60194200 0.00000000 1 In In3 1 0.72575300 0.72575300 0.50000000 1 In In4 1 0.00000000 0.27424700 0.50000000 1 In In5 1 0.27424700 0.00000000 0.50000000 1 Pt Pt6 1 0.66666700 0.33333300 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 Pt Pt8 1 0.33333300 0.66666700 0.50000000 1 " 24705,mp-24705,False,0.010287405125001037,-2.780142045625,2000,"# generated using pymatgen data_SrCaB5H2ClO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.42453400 _cell_length_b 6.58036078 _cell_length_c 6.72956403 _cell_angle_alpha 74.47613917 _cell_angle_beta 61.56876704 _cell_angle_gamma 60.88488470 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCaB5H2ClO10 _chemical_formula_sum 'Sr1 Ca1 B5 H2 Cl1 O10' _cell_volume 218.33177081 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.67552600 0.37656400 0.29274200 1 Ca Ca1 1 0.56460500 0.83171200 0.74470600 1 B B2 1 0.26737500 0.38984700 0.16810400 1 B B3 1 0.02922500 0.35488200 0.61967100 1 B B4 1 0.16733100 0.50249300 0.83193100 1 B B5 1 0.62888500 0.27659400 0.77904000 1 B B6 1 0.05044300 0.94751800 0.73897200 1 H H7 1 0.69780000 0.89888300 0.24707500 1 H H8 1 0.95673400 0.83355400 0.27234000 1 Cl Cl9 1 0.34280400 0.86451100 0.20374700 1 O O10 1 0.52649000 0.33582000 0.01672000 1 O O11 1 0.76602200 0.92670500 0.33584400 1 O O12 1 0.22030300 0.38680000 0.38969300 1 O O13 1 0.15085900 0.10541900 0.69808400 1 O O14 1 0.77854200 0.41048300 0.61681300 1 O O15 1 0.97020400 0.51594600 0.77462200 1 O O16 1 0.20886300 0.72149000 0.77321400 1 O O17 1 0.07772800 0.46275200 0.08923500 1 O O18 1 0.42292900 0.31354800 0.72079100 1 O O19 1 0.80231200 0.02014800 0.75675500 1 " 31295,mp-31295,False,0.0,-0.823477397115385,2000,"# generated using pymatgen data_La3(Sn3Pd2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68543600 _cell_length_b 15.84529300 _cell_length_c 17.11487200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3(Sn3Pd2)2 _chemical_formula_sum 'La12 Sn24 Pd16' _cell_volume 1270.64414553 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.88196600 0.14163300 1 La La1 1 0.75000000 0.11803400 0.85836700 1 La La2 1 0.75000000 0.38196600 0.35836700 1 La La3 1 0.25000000 0.61803400 0.64163300 1 La La4 1 0.25000000 0.01721100 0.35066100 1 La La5 1 0.75000000 0.98278900 0.64933900 1 La La6 1 0.75000000 0.51721100 0.14933900 1 La La7 1 0.25000000 0.48278900 0.85066100 1 La La8 1 0.25000000 0.75137000 0.38405900 1 La La9 1 0.75000000 0.24863000 0.61594100 1 La La10 1 0.75000000 0.25137000 0.11594100 1 La La11 1 0.25000000 0.74863000 0.88405900 1 Sn Sn12 1 0.25000000 0.58228800 0.02582100 1 Sn Sn13 1 0.75000000 0.41771200 0.97417900 1 Sn Sn14 1 0.75000000 0.08228800 0.47417900 1 Sn Sn15 1 0.25000000 0.91771200 0.52582100 1 Sn Sn16 1 0.25000000 0.10570900 0.17118000 1 Sn Sn17 1 0.75000000 0.89429100 0.82882000 1 Sn Sn18 1 0.75000000 0.60570900 0.32882000 1 Sn Sn19 1 0.25000000 0.39429100 0.67118000 1 Sn Sn20 1 0.25000000 0.66334800 0.18909200 1 Sn Sn21 1 0.75000000 0.33665200 0.81090800 1 Sn Sn22 1 0.75000000 0.16334800 0.31090800 1 Sn Sn23 1 0.25000000 0.83665200 0.68909200 1 Sn Sn24 1 0.25000000 0.37959300 0.20631000 1 Sn Sn25 1 0.75000000 0.62040700 0.79369000 1 Sn Sn26 1 0.75000000 0.87959300 0.29369000 1 Sn Sn27 1 0.25000000 0.12040700 0.70631000 1 Sn Sn28 1 0.25000000 0.22986200 0.44294600 1 Sn Sn29 1 0.75000000 0.77013800 0.55705400 1 Sn Sn30 1 0.75000000 0.72986200 0.05705400 1 Sn Sn31 1 0.25000000 0.27013800 0.94294600 1 Sn Sn32 1 0.25000000 0.53833400 0.44760300 1 Sn Sn33 1 0.75000000 0.46166600 0.55239700 1 Sn Sn34 1 0.75000000 0.03833400 0.05239700 1 Sn Sn35 1 0.25000000 0.96166600 0.94760300 1 Pd Pd36 1 0.25000000 0.12130100 0.01129400 1 Pd Pd37 1 0.75000000 0.87869900 0.98870600 1 Pd Pd38 1 0.75000000 0.62130100 0.48870600 1 Pd Pd39 1 0.25000000 0.37869900 0.51129400 1 Pd Pd40 1 0.25000000 0.40028500 0.04781100 1 Pd Pd41 1 0.75000000 0.59971500 0.95218900 1 Pd Pd42 1 0.75000000 0.90028500 0.45218900 1 Pd Pd43 1 0.25000000 0.09971500 0.54781100 1 Pd Pd44 1 0.25000000 0.23354700 0.28257900 1 Pd Pd45 1 0.75000000 0.76645300 0.71742100 1 Pd Pd46 1 0.75000000 0.73354700 0.21742100 1 Pd Pd47 1 0.25000000 0.26645300 0.78257900 1 Pd Pd48 1 0.25000000 0.52535100 0.29071800 1 Pd Pd49 1 0.75000000 0.47464900 0.70928200 1 Pd Pd50 1 0.75000000 0.02535100 0.20928200 1 Pd Pd51 1 0.25000000 0.97464900 0.79071800 1 " 558669,mp-558669,False,0.0,-3.2646176212499998,2000,"# generated using pymatgen data_SrAl2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.42923922 _cell_length_b 16.42923922 _cell_length_c 16.42923905 _cell_angle_alpha 17.34501733 _cell_angle_beta 17.34501733 _cell_angle_gamma 17.34501991 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrAl2B2O7 _chemical_formula_sum 'Sr2 Al4 B4 O14' _cell_volume 343.94043708 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.21516200 0.21516200 0.21516200 1 Al Al3 1 0.28483800 0.28483800 0.28483800 1 Al Al4 1 0.78483800 0.78483800 0.78483800 1 Al Al5 1 0.71516200 0.71516200 0.71516200 1 B B6 1 0.13257300 0.13257300 0.13257300 1 B B7 1 0.63257300 0.63257300 0.63257300 1 B B8 1 0.86742700 0.86742700 0.86742700 1 B B9 1 0.36742700 0.36742700 0.36742700 1 O O10 1 0.43744700 0.88980100 0.07418000 1 O O11 1 0.88980100 0.07418000 0.43744700 1 O O12 1 0.57418000 0.38980100 0.93744700 1 O O13 1 0.75000000 0.75000000 0.75000000 1 O O14 1 0.38980100 0.93744700 0.57418000 1 O O15 1 0.42582000 0.61019900 0.06255300 1 O O16 1 0.93744700 0.57418000 0.38980100 1 O O17 1 0.11019900 0.92582000 0.56255300 1 O O18 1 0.56255300 0.11019900 0.92582000 1 O O19 1 0.07418000 0.43744700 0.88980100 1 O O20 1 0.92582000 0.56255300 0.11019900 1 O O21 1 0.06255300 0.42582000 0.61019900 1 O O22 1 0.61019900 0.06255300 0.42582000 1 O O23 1 0.25000000 0.25000000 0.25000000 1 " 31294,mp-31294,False,0.0,-0.48501390333333355,2000,"# generated using pymatgen data_Sr2In3Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98336074 _cell_length_b 5.98336074 _cell_length_c 8.01495426 _cell_angle_alpha 66.56063130 _cell_angle_beta 66.56063130 _cell_angle_gamma 42.42407083 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2In3Rh2 _chemical_formula_sum 'Sr2 In3 Rh2' _cell_volume 175.06769161 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.14382300 0.14382300 0.22363700 1 Sr Sr1 1 0.85617700 0.85617700 0.77636300 1 In In2 1 0.50000000 0.50000000 0.00000000 1 In In3 1 0.35860200 0.35860200 0.44353000 1 In In4 1 0.64139800 0.64139800 0.55647000 1 Rh Rh5 1 0.12818700 0.12818700 0.79338700 1 Rh Rh6 1 0.87181300 0.87181300 0.20661300 1 " 974790,mp-974790,False,0.0,-0.10644317912037041,2000,"# generated using pymatgen data_Rb5Tl11Cd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.16101306 _cell_length_b 11.16101306 _cell_length_c 5.86283100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.39125820 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb5Tl11Cd2 _chemical_formula_sum 'Rb5 Tl11 Cd2' _cell_volume 696.93637979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.22080000 0.60520700 0.00000000 1 Rb Rb1 1 0.50950700 0.88691600 0.50000000 1 Rb Rb2 1 0.60520700 0.22080000 0.00000000 1 Rb Rb3 1 0.62767300 0.62767300 0.00000000 1 Rb Rb4 1 0.88691600 0.50950700 0.50000000 1 Tl Tl5 1 0.13721200 0.34393600 0.50000000 1 Tl Tl6 1 0.14685100 0.83244000 0.50000000 1 Tl Tl7 1 0.28869300 0.28869300 0.00000000 1 Tl Tl8 1 0.29114600 0.97075300 0.00000000 1 Tl Tl9 1 0.34393600 0.13721200 0.50000000 1 Tl Tl10 1 0.43849100 0.43849100 0.50000000 1 Tl Tl11 1 0.78471000 0.98106100 0.00000000 1 Tl Tl12 1 0.82732800 0.82732800 0.50000000 1 Tl Tl13 1 0.83244000 0.14685100 0.50000000 1 Tl Tl14 1 0.97075300 0.29114600 0.00000000 1 Tl Tl15 1 0.98106100 0.78471000 0.00000000 1 Cd Cd16 1 0.06108800 0.06108800 0.74946500 1 Cd Cd17 1 0.06108800 0.06108800 0.25053500 1 " 558660,mp-558660,False,0.0,-2.7167792005833333,2000,"# generated using pymatgen data_Mg2BiPO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33725900 _cell_length_b 7.90216100 _cell_length_c 12.11472300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2BiPO6 _chemical_formula_sum 'Mg8 Bi4 P4 O24' _cell_volume 510.94910247 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.75000000 0.80580800 0.59975000 1 Mg Mg1 1 0.75000000 0.30160300 0.09534300 1 Mg Mg2 1 0.75000000 0.19839700 0.59534300 1 Mg Mg3 1 0.25000000 0.30580800 0.90025000 1 Mg Mg4 1 0.25000000 0.80160300 0.40465700 1 Mg Mg5 1 0.25000000 0.69839700 0.90465700 1 Mg Mg6 1 0.25000000 0.19419200 0.40025000 1 Mg Mg7 1 0.75000000 0.69419200 0.09975000 1 Bi Bi8 1 0.25000000 0.49349300 0.59600100 1 Bi Bi9 1 0.25000000 0.00650700 0.09600100 1 Bi Bi10 1 0.75000000 0.50650700 0.40399900 1 Bi Bi11 1 0.75000000 0.99349300 0.90399900 1 P P12 1 0.75000000 0.50954800 0.80147500 1 P P13 1 0.25000000 0.00954800 0.69852500 1 P P14 1 0.25000000 0.49045200 0.19852500 1 P P15 1 0.75000000 0.99045200 0.30147500 1 O O16 1 0.49931300 0.32707000 0.49671900 1 O O17 1 0.50068700 0.67293000 0.50328100 1 O O18 1 0.00068700 0.32707000 0.49671900 1 O O19 1 0.00754600 0.00198800 0.62506900 1 O O20 1 0.99245400 0.50198800 0.87493100 1 O O21 1 0.25000000 0.85845200 0.77825800 1 O O22 1 0.75000000 0.81980300 0.24025000 1 O O23 1 0.75000000 0.14154800 0.22174200 1 O O24 1 0.25000000 0.31980300 0.25975000 1 O O25 1 0.25000000 0.64154800 0.27825800 1 O O26 1 0.49245400 0.49801200 0.12506900 1 O O27 1 0.99931300 0.82707000 0.00328100 1 O O28 1 0.99931300 0.67293000 0.50328100 1 O O29 1 0.00754600 0.49801200 0.12506900 1 O O30 1 0.00068700 0.17293000 0.99671900 1 O O31 1 0.50754600 0.99801200 0.37493100 1 O O32 1 0.25000000 0.18019700 0.75975000 1 O O33 1 0.75000000 0.68019700 0.74025000 1 O O34 1 0.49931300 0.17293000 0.99671900 1 O O35 1 0.49245400 0.00198800 0.62506900 1 O O36 1 0.99245400 0.99801200 0.37493100 1 O O37 1 0.75000000 0.35845200 0.72174200 1 O O38 1 0.50754600 0.50198800 0.87493100 1 O O39 1 0.50068700 0.82707000 0.00328100 1 " 559964,mp-559964,False,0.006065076029395655,-3.438300099411763,2000,"# generated using pymatgen data_Ti6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34422955 _cell_length_b 5.34422955 _cell_length_c 21.22273274 _cell_angle_alpha 86.65826041 _cell_angle_beta 86.65826041 _cell_angle_gamma 41.20585196 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti6O11 _chemical_formula_sum 'Ti12 O22' _cell_volume 398.52827411 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.03036400 0.03036400 0.35362400 1 Ti Ti1 1 0.86248300 0.86248300 0.47614200 1 Ti Ti2 1 0.13751700 0.13751700 0.52385800 1 Ti Ti3 1 0.78985500 0.78985500 0.11432900 1 Ti Ti4 1 0.90074500 0.90074500 0.79249900 1 Ti Ti5 1 0.93175100 0.93175100 0.93986000 1 Ti Ti6 1 0.06824900 0.06824900 0.06014000 1 Ti Ti7 1 0.96963600 0.96963600 0.64637600 1 Ti Ti8 1 0.21014500 0.21014500 0.88567100 1 Ti Ti9 1 0.09925500 0.09925500 0.20750100 1 Ti Ti10 1 0.76550800 0.76550800 0.30089900 1 Ti Ti11 1 0.23449200 0.23449200 0.69910100 1 O O12 1 0.32993000 0.32993000 0.79382600 1 O O13 1 0.76113900 0.76113900 0.87707500 1 O O14 1 0.57702300 0.57702300 0.34472700 1 O O15 1 0.61426600 0.61426600 0.06703100 1 O O16 1 0.38573400 0.38573400 0.93296900 1 O O17 1 0.15877200 0.15877200 0.61890300 1 O O18 1 0.67007000 0.67007000 0.20617400 1 O O19 1 0.11413400 0.11413400 0.96700000 1 O O20 1 0.84122800 0.84122800 0.38109700 1 O O21 1 0.88586600 0.88586600 0.03300000 1 O O22 1 0.21650100 0.21650100 0.29098900 1 O O23 1 0.67664400 0.67664400 0.51939800 1 O O24 1 0.78349900 0.78349900 0.70901100 1 O O25 1 0.05045200 0.05045200 0.44361100 1 O O26 1 0.23886100 0.23886100 0.12292500 1 O O27 1 0.05208200 0.05208200 0.73268800 1 O O28 1 0.94791800 0.94791800 0.26731200 1 O O29 1 0.32335600 0.32335600 0.48060200 1 O O30 1 0.94954800 0.94954800 0.55638900 1 O O31 1 0.03466600 0.03466600 0.85390400 1 O O32 1 0.42297700 0.42297700 0.65527300 1 O O33 1 0.96533400 0.96533400 0.14609600 1 " 558607,mp-558607,False,0.0,-2.122079253246033,2000,"# generated using pymatgen data_K3BSb4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23309700 _cell_length_b 7.34553488 _cell_length_c 13.46058552 _cell_angle_alpha 82.03230662 _cell_angle_beta 80.15291967 _cell_angle_gamma 63.05176983 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3BSb4O13 _chemical_formula_sum 'K6 B2 Sb8 O26' _cell_volume 626.60327243 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.70571300 0.21562600 0.69389600 1 K K1 1 0.09914700 0.60451100 0.55840800 1 K K2 1 0.30916900 0.78082700 0.03103000 1 K K3 1 0.29428700 0.78437400 0.30610400 1 K K4 1 0.69083100 0.21917300 0.96897000 1 K K5 1 0.90085300 0.39548900 0.44159200 1 B B6 1 0.84136000 0.73122400 0.97673500 1 B B7 1 0.15864000 0.26877600 0.02326500 1 Sb Sb8 1 0.68257000 0.69119600 0.78701800 1 Sb Sb9 1 0.16242500 0.21052500 0.79067100 1 Sb Sb10 1 0.83171100 0.29253100 0.20663100 1 Sb Sb11 1 0.83757500 0.78947500 0.20932900 1 Sb Sb12 1 0.16828900 0.70746900 0.79336900 1 Sb Sb13 1 0.31743000 0.30880400 0.21298200 1 Sb Sb14 1 0.57974000 0.06575300 0.39449100 1 Sb Sb15 1 0.42026000 0.93424700 0.60550900 1 O O16 1 0.53663200 0.01259900 0.25102300 1 O O17 1 0.83834600 0.80490100 0.36111100 1 O O18 1 0.74090800 0.22524800 0.35074200 1 O O19 1 0.13866500 0.60411100 0.19264200 1 O O20 1 0.55264100 0.38347600 0.15855100 1 O O21 1 0.67793600 0.75115300 0.92781300 1 O O22 1 0.25909200 0.77475200 0.64925800 1 O O23 1 0.05013100 0.65411400 0.93595500 1 O O24 1 0.16165400 0.19509900 0.63888900 1 O O25 1 0.44735900 0.61652400 0.84144900 1 O O26 1 0.86133500 0.39588900 0.80735800 1 O O27 1 0.26989300 0.41954900 0.75281200 1 O O28 1 0.67521300 0.67312400 0.63789900 1 O O29 1 0.73010700 0.58045100 0.24718800 1 O O30 1 0.59294100 0.08514300 0.53885800 1 O O31 1 0.89786700 0.78992900 0.73893400 1 O O32 1 0.94986900 0.34588600 0.06404500 1 O O33 1 0.77213800 0.81873000 0.06874700 1 O O34 1 0.32206400 0.24884700 0.07218700 1 O O35 1 0.06236800 0.99543100 0.83213700 1 O O36 1 0.10213300 0.21007100 0.26106600 1 O O37 1 0.93763200 0.00456900 0.16786300 1 O O38 1 0.40705900 0.91485700 0.46114200 1 O O39 1 0.22786200 0.18127000 0.93125300 1 O O40 1 0.46336800 0.98740100 0.74897700 1 O O41 1 0.32478700 0.32687600 0.36210100 1 " 966740,mp-966740,False,0.0,-0.11809522701787974,2000,"# generated using pymatgen data_Cs5Tl11Cd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.51842077 _cell_length_b 11.51842077 _cell_length_c 5.89596100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.55031586 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5Tl11Cd2 _chemical_formula_sum 'Cs5 Tl11 Cd2' _cell_volume 745.82948343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.22664400 0.60802100 0.50000000 1 Cs Cs1 1 0.51383800 0.89515000 0.00000000 1 Cs Cs2 1 0.60802100 0.22664400 0.50000000 1 Cs Cs3 1 0.63143200 0.63143200 0.50000000 1 Cs Cs4 1 0.89515000 0.51383800 0.00000000 1 Tl Tl5 1 0.13776800 0.33750500 0.00000000 1 Tl Tl6 1 0.14733000 0.84269600 0.00000000 1 Tl Tl7 1 0.28403000 0.28403000 0.50000000 1 Tl Tl8 1 0.28746400 0.97731200 0.50000000 1 Tl Tl9 1 0.33750500 0.13776800 0.00000000 1 Tl Tl10 1 0.42983000 0.42983000 0.00000000 1 Tl Tl11 1 0.79484600 0.98661100 0.50000000 1 Tl Tl12 1 0.83694000 0.83694000 0.00000000 1 Tl Tl13 1 0.84269600 0.14733000 0.00000000 1 Tl Tl14 1 0.97731200 0.28746400 0.50000000 1 Tl Tl15 1 0.98661100 0.79484600 0.50000000 1 Cd Cd16 1 0.06274200 0.06274200 0.24986400 1 Cd Cd17 1 0.06274200 0.06274200 0.75013600 1 " 505799,mp-505799,False,0.0,-2.335314533974359,2000,"# generated using pymatgen data_P2Pb3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14278965 _cell_length_b 7.14278965 _cell_length_c 9.02647447 _cell_angle_alpha 71.96732631 _cell_angle_beta 71.96732631 _cell_angle_gamma 77.00946892 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2Pb3O8 _chemical_formula_sum 'P4 Pb6 O16' _cell_volume 412.13768363 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.08525000 0.49088800 0.19853800 1 P P1 1 0.50911200 0.91475000 0.30146200 1 P P2 1 0.91475000 0.50911200 0.80146200 1 P P3 1 0.49088800 0.08525000 0.69853800 1 Pb Pb4 1 0.58657700 0.41342300 0.25000000 1 Pb Pb5 1 0.41342300 0.58657700 0.75000000 1 Pb Pb6 1 0.10352100 0.19548100 0.56023200 1 Pb Pb7 1 0.80451900 0.89647900 0.93976800 1 Pb Pb8 1 0.89647900 0.80451900 0.43976800 1 Pb Pb9 1 0.19548100 0.10352100 0.06023200 1 O O10 1 0.25879800 0.42509700 0.06066500 1 O O11 1 0.57490300 0.74120200 0.43933500 1 O O12 1 0.74120200 0.57490300 0.93933500 1 O O13 1 0.42509700 0.25879800 0.56066500 1 O O14 1 0.51500700 0.82899200 0.15906700 1 O O15 1 0.17100800 0.48499300 0.34093300 1 O O16 1 0.48499300 0.17100800 0.84093300 1 O O17 1 0.82899200 0.51500700 0.65906700 1 O O18 1 0.98368500 0.70619200 0.14268300 1 O O19 1 0.29380800 0.01631500 0.35731700 1 O O20 1 0.01631500 0.29380800 0.85731700 1 O O21 1 0.70619200 0.98368500 0.64268300 1 O O22 1 0.66387300 0.06398500 0.23768800 1 O O23 1 0.93601500 0.33612700 0.26231200 1 O O24 1 0.33612700 0.93601500 0.76231200 1 O O25 1 0.06398500 0.66387300 0.73768800 1 " 558576,mp-558576,False,0.0,-2.5101183172916675,2000,"# generated using pymatgen data_ReSb(OF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.41041900 _cell_length_b 5.76213300 _cell_length_c 12.92396684 _cell_angle_alpha 80.27010384 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReSb(OF4)2 _chemical_formula_sum 'Re4 Sb4 O8 F32' _cell_volume 764.10811505 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.73942200 0.66653800 0.21440400 1 Re Re1 1 0.23942200 0.33346200 0.28559600 1 Re Re2 1 0.26057800 0.33346200 0.78559600 1 Re Re3 1 0.76057800 0.66653800 0.71440400 1 Sb Sb4 1 0.00000000 0.00000000 0.50000000 1 Sb Sb5 1 0.50000000 0.00000000 0.50000000 1 Sb Sb6 1 0.50000000 0.00000000 0.00000000 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 O O8 1 0.59923600 0.52327700 0.24786500 1 O O9 1 0.33016300 0.40693500 0.17598400 1 O O10 1 0.83016300 0.59306500 0.32401600 1 O O11 1 0.40076400 0.47672300 0.75213500 1 O O12 1 0.16983700 0.40693500 0.67598400 1 O O13 1 0.66983700 0.59306500 0.82401600 1 O O14 1 0.09923600 0.47672300 0.25213500 1 O O15 1 0.90076400 0.52327700 0.74786500 1 F F16 1 0.84620000 0.81003400 0.55574700 1 F F17 1 0.92595400 0.27128000 0.53972400 1 F F18 1 0.14044100 0.80822200 0.05340700 1 F F19 1 0.57404600 0.27128000 0.03972400 1 F F20 1 0.60008900 0.88465600 0.63129800 1 F F21 1 0.07891700 0.92686400 0.63401100 1 F F22 1 0.69006500 0.46786000 0.63103300 1 F F23 1 0.39991100 0.11534400 0.36870200 1 F F24 1 0.34620000 0.18996600 0.94425300 1 F F25 1 0.42108300 0.92686400 0.13401100 1 F F26 1 0.80625300 0.97052800 0.72937600 1 F F27 1 0.30625300 0.02947200 0.77062400 1 F F28 1 0.69374700 0.97052800 0.22937600 1 F F29 1 0.35955900 0.80822200 0.55340700 1 F F30 1 0.42595400 0.72872000 0.96027600 1 F F31 1 0.93318500 0.75301300 0.93608200 1 F F32 1 0.10008900 0.11534400 0.86870200 1 F F33 1 0.30993500 0.53214000 0.36896700 1 F F34 1 0.06681500 0.24698700 0.06391800 1 F F35 1 0.19374700 0.02947200 0.27062400 1 F F36 1 0.64044100 0.19177800 0.44659300 1 F F37 1 0.56681500 0.75301300 0.43608200 1 F F38 1 0.57891700 0.07313600 0.86598900 1 F F39 1 0.43318500 0.24698700 0.56391800 1 F F40 1 0.92108300 0.07313600 0.36598900 1 F F41 1 0.80993500 0.46786000 0.13103300 1 F F42 1 0.19006500 0.53214000 0.86896700 1 F F43 1 0.65380000 0.81003400 0.05574700 1 F F44 1 0.89991100 0.88465600 0.13129800 1 F F45 1 0.85955900 0.19177800 0.94659300 1 F F46 1 0.15380000 0.18996600 0.44425300 1 F F47 1 0.07404600 0.72872000 0.46027600 1 " 554739,mp-554739,False,0.19655344730769198,-1.5429726565384614,2000,"# generated using pymatgen data_C3ICl(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01462000 _cell_length_b 10.26519800 _cell_length_c 11.32392698 _cell_angle_alpha 78.49942135 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C3ICl(OF3)2 _chemical_formula_sum 'C12 I4 Cl4 O8 F24' _cell_volume 912.93349428 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.64929200 0.42579000 0.70463800 1 C C1 1 0.20360000 0.65511100 0.22548000 1 C C2 1 0.14929200 0.07421000 0.29536200 1 C C3 1 0.79640000 0.34488900 0.77452000 1 C C4 1 0.24214000 0.06503800 0.85833200 1 C C5 1 0.74214000 0.43496200 0.14166800 1 C C6 1 0.75786000 0.93496200 0.14166800 1 C C7 1 0.70360000 0.84488900 0.77452000 1 C C8 1 0.35070800 0.57421000 0.29536200 1 C C9 1 0.85070800 0.92579000 0.70463800 1 C C10 1 0.29640000 0.15511100 0.22548000 1 C C11 1 0.25786000 0.56503800 0.85833200 1 I I12 1 0.68096400 0.44718300 0.33466900 1 I I13 1 0.18096400 0.05281700 0.66533100 1 I I14 1 0.81903600 0.94718300 0.33466900 1 I I15 1 0.31903600 0.55281700 0.66533100 1 Cl Cl16 1 0.06825100 0.67641500 0.59428800 1 Cl Cl17 1 0.56825100 0.82358500 0.40571200 1 Cl Cl18 1 0.43174900 0.17641500 0.59428800 1 Cl Cl19 1 0.93174900 0.32358500 0.40571200 1 O O20 1 0.97165800 0.94184200 0.77630300 1 O O21 1 0.65552000 0.46504500 0.59452100 1 O O22 1 0.02834200 0.05815800 0.22369700 1 O O23 1 0.52834200 0.44184200 0.77630300 1 O O24 1 0.15552000 0.03495500 0.40547900 1 O O25 1 0.34448000 0.53495500 0.40547900 1 O O26 1 0.47165800 0.55815800 0.22369700 1 O O27 1 0.84448000 0.96504500 0.59452100 1 F F28 1 0.65211600 0.89951100 0.86840700 1 F F29 1 0.23784100 0.44170100 0.92256000 1 F F30 1 0.11784200 0.63482100 0.85995100 1 F F31 1 0.38416500 0.62546500 0.90310100 1 F F32 1 0.34788400 0.10048900 0.13159300 1 F F33 1 0.15211600 0.60048900 0.13159300 1 F F34 1 0.42974700 0.15952600 0.29803500 1 F F35 1 0.88416500 0.87453500 0.09689900 1 F F36 1 0.88215800 0.36517900 0.14004900 1 F F37 1 0.61784200 0.86517900 0.14004900 1 F F38 1 0.25202100 0.78239200 0.18045300 1 F F39 1 0.24797900 0.28239200 0.18045300 1 F F40 1 0.11583500 0.12546500 0.90310100 1 F F41 1 0.75202100 0.71760800 0.81954700 1 F F42 1 0.07025300 0.65952600 0.29803500 1 F F43 1 0.84788400 0.39951100 0.86840700 1 F F44 1 0.57025300 0.84047400 0.70196500 1 F F45 1 0.76215900 0.55829900 0.07744000 1 F F46 1 0.61583500 0.37453500 0.09689900 1 F F47 1 0.26215900 0.94170100 0.92256000 1 F F48 1 0.92974700 0.34047400 0.70196500 1 F F49 1 0.74797900 0.21760800 0.81954700 1 F F50 1 0.73784100 0.05829900 0.07744000 1 F F51 1 0.38215800 0.13482100 0.85995100 1 " 624688,mp-624688,False,0.4036897264285706,-2.931882235000001,2000,"# generated using pymatgen data_Ta2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02560050 _cell_length_b 4.02560050 _cell_length_c 5.82716438 _cell_angle_alpha 68.46957435 _cell_angle_beta 68.46957435 _cell_angle_gamma 80.63093520 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2O5 _chemical_formula_sum 'Ta2 O5' _cell_volume 81.67014976 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.77294500 0.84442600 0.29457000 1 Ta Ta1 1 0.15557400 0.22705500 0.70543000 1 O O2 1 0.36793900 0.78563400 0.64547300 1 O O3 1 0.76477000 0.88881400 0.96079800 1 O O4 1 0.72222100 0.27777900 0.50000000 1 O O5 1 0.11118600 0.23523000 0.03920200 1 O O6 1 0.21436600 0.63206100 0.35452700 1 " 558673,mp-558673,False,0.0,-1.8341982304545454,2000,"# generated using pymatgen data_Pb3WCl2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23000067 _cell_length_b 7.23000067 _cell_length_c 11.27935300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.35994823 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3WCl2O5 _chemical_formula_sum 'Pb6 W2 Cl4 O10' _cell_volume 428.67485040 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.90333500 0.09666500 0.75000000 1 Pb Pb1 1 0.65350500 0.34649500 0.53226500 1 Pb Pb2 1 0.34649500 0.65350500 0.46773500 1 Pb Pb3 1 0.65350500 0.34649500 0.96773500 1 Pb Pb4 1 0.34649500 0.65350500 0.03226500 1 Pb Pb5 1 0.09666500 0.90333500 0.25000000 1 W W6 1 0.76318200 0.23681800 0.25000000 1 W W7 1 0.23681800 0.76318200 0.75000000 1 Cl Cl8 1 0.52647000 0.47353000 0.25000000 1 Cl Cl9 1 0.47353000 0.52647000 0.75000000 1 Cl Cl10 1 0.00000000 0.00000000 0.50000000 1 Cl Cl11 1 0.00000000 0.00000000 0.00000000 1 O O12 1 0.10473400 0.89526600 0.75000000 1 O O13 1 0.03785600 0.49582100 0.63030900 1 O O14 1 0.49582100 0.03785600 0.36969100 1 O O15 1 0.50417900 0.96214400 0.63030900 1 O O16 1 0.96214400 0.50417900 0.36969100 1 O O17 1 0.89526600 0.10473400 0.25000000 1 O O18 1 0.03785600 0.49582100 0.86969100 1 O O19 1 0.50417900 0.96214400 0.86969100 1 O O20 1 0.96214400 0.50417900 0.13030900 1 O O21 1 0.49582100 0.03785600 0.13030900 1 " 30139,mp-30139,False,0.0,-1.399303275,2000,"# generated using pymatgen data_BeBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17775292 _cell_length_b 7.17775292 _cell_length_c 7.17775292 _cell_angle_alpha 134.19245354 _cell_angle_beta 128.38321201 _cell_angle_gamma 71.45866050 _symmetry_Int_Tables_number 1 _chemical_formula_structural BeBr2 _chemical_formula_sum 'Be2 Br4' _cell_volume 203.45742333 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.25000000 0.25000000 1 Be Be1 1 0.00000000 0.75000000 0.75000000 1 Br Br2 1 0.29555500 0.10321300 0.19234200 1 Br Br3 1 0.70444500 0.89678700 0.80765800 1 Br Br4 1 0.08912900 0.39678700 0.69234200 1 Br Br5 1 0.91087100 0.60321300 0.30765800 1 " 735563,mp-735563,False,0.36774848139255223,-0.7264008792876584,2000,"# generated using pymatgen data_CsCoH18N6(ClO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.95730583 _cell_length_b 9.95730583 _cell_length_c 9.95730604 _cell_angle_alpha 42.90510988 _cell_angle_beta 42.90510988 _cell_angle_gamma 42.90511096 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCoH18N6(ClO2)4 _chemical_formula_sum 'Cs1 Co1 H18 N6 Cl4 O8' _cell_volume 414.65182748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Co Co1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.83122500 0.41530000 0.83009700 1 H H3 1 0.83009700 0.83122500 0.41530000 1 H H4 1 0.41530000 0.83009700 0.83122500 1 H H5 1 0.16877500 0.58470000 0.16990300 1 H H6 1 0.16990300 0.16877500 0.58470000 1 H H7 1 0.58470000 0.16990300 0.16877500 1 H H8 1 0.97321400 0.31996800 0.93550900 1 H H9 1 0.93550900 0.97321400 0.31996800 1 H H10 1 0.31996800 0.93550900 0.97321400 1 H H11 1 0.02678600 0.68003200 0.06449100 1 H H12 1 0.06449100 0.02678600 0.68003200 1 H H13 1 0.68003200 0.06449100 0.02678600 1 H H14 1 0.72966700 0.32357300 0.09316800 1 H H15 1 0.09316800 0.72966700 0.32357300 1 H H16 1 0.32357300 0.09316800 0.72966700 1 H H17 1 0.27033300 0.67642700 0.90683200 1 H H18 1 0.90683200 0.27033300 0.67642700 1 H H19 1 0.67642700 0.90683200 0.27033300 1 N N20 1 0.87299900 0.29429100 0.95966500 1 N N21 1 0.95966500 0.87299900 0.29429100 1 N N22 1 0.29429100 0.95966500 0.87299900 1 N N23 1 0.12700100 0.70570900 0.04033500 1 N N24 1 0.04033500 0.12700100 0.70570900 1 N N25 1 0.70570900 0.04033500 0.12700100 1 Cl Cl26 1 0.63138100 0.63138100 0.63138100 1 Cl Cl27 1 0.36861900 0.36861900 0.36861900 1 Cl Cl28 1 0.80841300 0.80841300 0.80841300 1 Cl Cl29 1 0.19158700 0.19158700 0.19158700 1 O O30 1 0.86252200 0.86252200 0.86252200 1 O O31 1 0.13747800 0.13747800 0.13747800 1 O O32 1 0.71483600 0.00541000 0.65067900 1 O O33 1 0.65067900 0.71483600 0.00541000 1 O O34 1 0.00541000 0.65067900 0.71483600 1 O O35 1 0.28516400 0.99459000 0.34932100 1 O O36 1 0.34932100 0.28516400 0.99459000 1 O O37 1 0.99459000 0.34932100 0.28516400 1 " 30137,mp-30137,False,0.0,-3.269871693958334,2000,"# generated using pymatgen data_Gd3ReO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10584400 _cell_length_b 7.37097100 _cell_length_c 14.73277809 _cell_angle_alpha 68.68424503 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3ReO8 _chemical_formula_sum 'Gd12 Re4 O32' _cell_volume 617.70409659 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.70088400 0.16027100 0.55467000 1 Gd Gd1 1 0.20088400 0.83972900 0.94533000 1 Gd Gd2 1 0.29911600 0.83972900 0.44533000 1 Gd Gd3 1 0.79911600 0.16027100 0.05467000 1 Gd Gd4 1 0.25855500 0.90458400 0.20145600 1 Gd Gd5 1 0.75855500 0.09541600 0.29854400 1 Gd Gd6 1 0.74144500 0.09541600 0.79854400 1 Gd Gd7 1 0.24144500 0.90458400 0.70145600 1 Gd Gd8 1 0.80925900 0.60718600 0.33258000 1 Gd Gd9 1 0.30925900 0.39281400 0.16742000 1 Gd Gd10 1 0.19074100 0.39281400 0.66742000 1 Gd Gd11 1 0.69074100 0.60718600 0.83258000 1 Re Re12 1 0.25386600 0.32126200 0.40970300 1 Re Re13 1 0.75386600 0.67873800 0.09029700 1 Re Re14 1 0.74613400 0.67873800 0.59029700 1 Re Re15 1 0.24613400 0.32126200 0.90970300 1 O O16 1 0.02842700 0.85260700 0.34120900 1 O O17 1 0.52842700 0.14739300 0.15879100 1 O O18 1 0.97157300 0.14739300 0.65879100 1 O O19 1 0.47157300 0.85260700 0.84120900 1 O O20 1 0.02815200 0.18577500 0.17302100 1 O O21 1 0.52815200 0.81422500 0.32697900 1 O O22 1 0.97184800 0.81422500 0.82697900 1 O O23 1 0.47184800 0.18577500 0.67302100 1 O O24 1 0.30352000 0.47511700 0.97952200 1 O O25 1 0.80352000 0.52488300 0.52047800 1 O O26 1 0.69648000 0.52488300 0.02047800 1 O O27 1 0.19648000 0.47511700 0.47952200 1 O O28 1 0.94765900 0.37857700 0.91163200 1 O O29 1 0.44765900 0.62142300 0.58836800 1 O O30 1 0.05234100 0.62142300 0.08836800 1 O O31 1 0.55234100 0.37857700 0.41163200 1 O O32 1 0.95664200 0.24867700 0.40363800 1 O O33 1 0.45664200 0.75132300 0.09636200 1 O O34 1 0.04335800 0.75132300 0.59636200 1 O O35 1 0.54335800 0.24867700 0.90363800 1 O O36 1 0.20535700 0.53081400 0.28768800 1 O O37 1 0.70535700 0.46918600 0.21231200 1 O O38 1 0.79464300 0.46918600 0.71231200 1 O O39 1 0.29464300 0.53081400 0.78768800 1 O O40 1 0.30366300 0.08785400 0.51891400 1 O O41 1 0.80366300 0.91214600 0.98108600 1 O O42 1 0.69633700 0.91214600 0.48108600 1 O O43 1 0.19633700 0.08785400 0.01891400 1 O O44 1 0.35191700 0.16846300 0.33045100 1 O O45 1 0.85191700 0.83153700 0.16954900 1 O O46 1 0.64808300 0.83153700 0.66954900 1 O O47 1 0.14808300 0.16846300 0.83045100 1 " 669421,mp-669421,False,0.38096146880952464,-2.5210877340476188,2000,"# generated using pymatgen data_AlTlSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57979300 _cell_length_b 7.36809300 _cell_length_c 9.12810000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlTlSiO4 _chemical_formula_sum 'Al4 Tl4 Si4 O16' _cell_volume 375.27840647 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.25000000 0.99931700 0.56776900 1 Al Al1 1 0.25000000 0.50068300 0.06776900 1 Al Al2 1 0.75000000 0.49931700 0.93223100 1 Al Al3 1 0.75000000 0.00068300 0.43223100 1 Tl Tl4 1 0.25000000 0.62621400 0.74817900 1 Tl Tl5 1 0.75000000 0.12621400 0.75182100 1 Tl Tl6 1 0.75000000 0.37378600 0.25182100 1 Tl Tl7 1 0.25000000 0.87378600 0.24817900 1 Si Si8 1 0.75000000 0.81343700 0.08670600 1 Si Si9 1 0.75000000 0.68656300 0.58670600 1 Si Si10 1 0.25000000 0.31343700 0.41329400 1 Si Si11 1 0.25000000 0.18656300 0.91329400 1 O O12 1 0.03131100 0.14809500 0.44246800 1 O O13 1 0.25000000 0.10764100 0.74414100 1 O O14 1 0.75000000 0.60764100 0.75585900 1 O O15 1 0.75000000 0.54111700 0.46271900 1 O O16 1 0.25000000 0.04111700 0.03728100 1 O O17 1 0.96868900 0.64809500 0.05753200 1 O O18 1 0.46868900 0.35190500 0.94246800 1 O O19 1 0.46868900 0.14809500 0.44246800 1 O O20 1 0.25000000 0.39235900 0.24414100 1 O O21 1 0.75000000 0.95888300 0.96271900 1 O O22 1 0.25000000 0.45888300 0.53728100 1 O O23 1 0.53131100 0.64809500 0.05753200 1 O O24 1 0.53131100 0.85190500 0.55753200 1 O O25 1 0.03131100 0.35190500 0.94246800 1 O O26 1 0.75000000 0.89235900 0.25585900 1 O O27 1 0.96868900 0.85190500 0.55753200 1 " 669426,mp-669426,False,0.004973522083332682,-3.2622056712499994,2000,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00762300 _cell_length_b 8.73411800 _cell_length_c 10.01097172 _cell_angle_alpha 55.83198314 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si8 O16' _cell_volume 362.27585536 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.88710400 0.87502300 0.29437200 1 Si Si1 1 0.76365100 0.62539000 0.66955400 1 Si Si2 1 0.73634900 0.62539000 0.16955400 1 Si Si3 1 0.61289600 0.87502300 0.79437200 1 Si Si4 1 0.11289600 0.12497700 0.70562800 1 Si Si5 1 0.26365100 0.37461000 0.83044600 1 Si Si6 1 0.23634900 0.37461000 0.33044600 1 Si Si7 1 0.38710400 0.12497700 0.20562800 1 O O8 1 0.35095400 0.28729400 0.01578700 1 O O9 1 0.14904600 0.28729400 0.51578700 1 O O10 1 0.51622700 0.48419500 0.71219300 1 O O11 1 0.17191200 0.20962400 0.81132400 1 O O12 1 0.80654600 0.05078300 0.73822200 1 O O13 1 0.98377300 0.48419500 0.21219300 1 O O14 1 0.30654600 0.94921700 0.76177800 1 O O15 1 0.19345400 0.94921700 0.26177800 1 O O16 1 0.67191200 0.79037600 0.68867600 1 O O17 1 0.64904600 0.71270600 0.98421300 1 O O18 1 0.01622700 0.51580500 0.78780700 1 O O19 1 0.85095400 0.71270600 0.48421300 1 O O20 1 0.82808800 0.79037600 0.18867600 1 O O21 1 0.48377300 0.51580500 0.28780700 1 O O22 1 0.32808800 0.20962400 0.31132400 1 O O23 1 0.69345400 0.05078300 0.23822200 1 " 669427,mp-669427,False,0.04286107232142289,-2.140097386547619,2000,"# generated using pymatgen data_RbCuPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31324900 _cell_length_b 9.06370100 _cell_length_c 9.38145800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCuPO4 _chemical_formula_sum 'Rb4 Cu4 P4 O16' _cell_volume 451.78944250 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50995600 0.30492500 0.51227600 1 Rb Rb1 1 0.00995600 0.80492500 0.98772400 1 Rb Rb2 1 0.00995600 0.69507500 0.48772400 1 Rb Rb3 1 0.50995600 0.19507500 0.01227600 1 Cu Cu4 1 0.52954200 0.58547900 0.16816200 1 Cu Cu5 1 0.02954200 0.41452100 0.83183800 1 Cu Cu6 1 0.52954200 0.91452100 0.66816200 1 Cu Cu7 1 0.02954200 0.08547900 0.33183800 1 P P8 1 0.51893700 0.59144500 0.80884200 1 P P9 1 0.01893700 0.40855500 0.19115800 1 P P10 1 0.01893700 0.09144500 0.69115800 1 P P11 1 0.51893700 0.90855500 0.30884200 1 O O12 1 0.17280400 0.55268400 0.21093500 1 O O13 1 0.17280400 0.94731600 0.71093500 1 O O14 1 0.49305000 0.86302300 0.46699500 1 O O15 1 0.15402400 0.21792800 0.76943600 1 O O16 1 0.49305000 0.63697700 0.96699500 1 O O17 1 0.75396900 0.06142300 0.75679800 1 O O18 1 0.67280400 0.05268400 0.28906500 1 O O19 1 0.67280400 0.44731600 0.78906500 1 O O20 1 0.65402400 0.78207200 0.23056400 1 O O21 1 0.75396900 0.43857700 0.25679800 1 O O22 1 0.25396900 0.56142300 0.74320200 1 O O23 1 0.15402400 0.28207200 0.26943600 1 O O24 1 0.25396900 0.93857700 0.24320200 1 O O25 1 0.99305000 0.13697700 0.53300500 1 O O26 1 0.65402400 0.71792800 0.73056400 1 O O27 1 0.99305000 0.36302300 0.03300500 1 " 669431,mp-669431,False,0.0,-2.1466561765625007,2000,"# generated using pymatgen data_EuBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96463200 _cell_length_b 3.96463200 _cell_length_c 9.41892300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuBi2BrO4 _chemical_formula_sum 'Eu1 Bi2 Br1 O4' _cell_volume 148.04952234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.72772800 1 Bi Bi2 1 0.50000000 0.50000000 0.27227200 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.15530000 1 O O5 1 0.00000000 0.50000000 0.84470000 1 O O6 1 0.00000000 0.50000000 0.15530000 1 O O7 1 0.50000000 0.00000000 0.84470000 1 " 669434,mp-669434,False,0.13164426354166725,-1.2831746608333336,2000,"# generated using pymatgen data_BiTeIO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96901200 _cell_length_b 3.96901200 _cell_length_c 29.24748600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiTeIO3 _chemical_formula_sum 'Bi4 Te4 I4 O12' _cell_volume 460.73729231 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.50000000 0.00000000 0.95706400 1 Bi Bi1 1 0.00000000 0.50000000 0.04293600 1 Bi Bi2 1 0.00000000 0.50000000 0.71075300 1 Bi Bi3 1 0.50000000 0.00000000 0.28924700 1 Te Te4 1 0.50000000 0.00000000 0.78788900 1 Te Te5 1 0.00000000 0.50000000 0.21211100 1 Te Te6 1 0.50000000 0.00000000 0.62494000 1 Te Te7 1 0.00000000 0.50000000 0.37506000 1 I I8 1 0.00000000 0.50000000 0.89280400 1 I I9 1 0.50000000 0.00000000 0.10719600 1 I I10 1 0.50000000 0.00000000 0.44403000 1 I I11 1 0.00000000 0.50000000 0.55597000 1 O O12 1 0.50000000 0.50000000 0.00000000 1 O O13 1 0.00000000 0.00000000 0.00000000 1 O O14 1 0.50000000 0.50000000 0.77257700 1 O O15 1 0.00000000 0.00000000 0.77257700 1 O O16 1 0.00000000 0.00000000 0.22742300 1 O O17 1 0.50000000 0.50000000 0.22742300 1 O O18 1 0.50000000 0.50000000 0.65536900 1 O O19 1 0.00000000 0.00000000 0.65536900 1 O O20 1 0.00000000 0.00000000 0.34463100 1 O O21 1 0.50000000 0.50000000 0.34463100 1 O O22 1 0.50000000 0.00000000 0.71998500 1 O O23 1 0.00000000 0.50000000 0.28001500 1 " 669436,mp-669436,False,0.0,-0.9189908033333325,2000,"# generated using pymatgen data_ZrAsPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96142100 _cell_length_b 6.77649300 _cell_length_c 19.68646700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrAsPd _chemical_formula_sum 'Zr10 As10 Pd10' _cell_volume 528.47418385 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.96865200 0.68072300 1 Zr Zr1 1 0.00000000 0.15503900 0.00000000 1 Zr Zr2 1 0.00000000 0.54450400 0.87786700 1 Zr Zr3 1 0.50000000 0.45549600 0.37786700 1 Zr Zr4 1 0.50000000 0.45549600 0.62213300 1 Zr Zr5 1 0.00000000 0.54450400 0.12213300 1 Zr Zr6 1 0.00000000 0.03134800 0.18072300 1 Zr Zr7 1 0.50000000 0.84496100 0.50000000 1 Zr Zr8 1 0.00000000 0.03134800 0.81927700 1 Zr Zr9 1 0.50000000 0.96865200 0.31927700 1 As As10 1 0.00000000 0.75370100 0.40105500 1 As As11 1 0.50000000 0.25286600 0.50000000 1 As As12 1 0.50000000 0.24629900 0.09894500 1 As As13 1 0.00000000 0.25566300 0.30232100 1 As As14 1 0.50000000 0.74433700 0.19767900 1 As As15 1 0.50000000 0.74433700 0.80232100 1 As As16 1 0.50000000 0.24629900 0.90105500 1 As As17 1 0.00000000 0.74713400 0.00000000 1 As As18 1 0.00000000 0.25566300 0.69767900 1 As As19 1 0.00000000 0.75370100 0.59894500 1 Pd Pd20 1 0.00000000 0.11912100 0.42412200 1 Pd Pd21 1 0.50000000 0.35387200 0.22280700 1 Pd Pd22 1 0.50000000 0.48872500 0.00000000 1 Pd Pd23 1 0.50000000 0.35387200 0.77719300 1 Pd Pd24 1 0.00000000 0.64612800 0.27719300 1 Pd Pd25 1 0.00000000 0.64612800 0.72280700 1 Pd Pd26 1 0.50000000 0.88087900 0.07587800 1 Pd Pd27 1 0.50000000 0.88087900 0.92412200 1 Pd Pd28 1 0.00000000 0.11912100 0.57587800 1 Pd Pd29 1 0.00000000 0.51127500 0.50000000 1 " 545643,mp-545643,False,0.1044967950000002,-2.5791236769999997,2000,"# generated using pymatgen data_BaCO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51293856 _cell_length_b 5.51293856 _cell_length_c 5.69080200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000668 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCO3 _chemical_formula_sum 'Ba2 C2 O6' _cell_volume 149.78570996 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.25000000 1 Ba Ba1 1 0.33333300 0.66666700 0.75000000 1 C C2 1 0.00000000 0.00000000 0.25000000 1 C C3 1 0.00000000 0.00000000 0.75000000 1 O O4 1 0.72637200 0.86318600 0.25000000 1 O O5 1 0.13681400 0.86318600 0.25000000 1 O O6 1 0.86318600 0.13681400 0.75000000 1 O O7 1 0.86318600 0.72637200 0.75000000 1 O O8 1 0.27362800 0.13681400 0.75000000 1 O O9 1 0.13681400 0.27362800 0.25000000 1 " 545728,mp-545728,False,0.0,-2.2628192274999996,2000,"# generated using pymatgen data_PrBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02388300 _cell_length_b 4.02388300 _cell_length_c 9.80673800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrBi2IO4 _chemical_formula_sum 'Pr1 Bi2 I1 O4' _cell_volume 158.78711633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.26103000 1 Bi Bi2 1 0.50000000 0.50000000 0.73897000 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.84866400 1 O O5 1 0.00000000 0.50000000 0.15133600 1 O O6 1 0.50000000 0.00000000 0.84866400 1 O O7 1 0.50000000 0.00000000 0.15133600 1 " 562809,mp-562809,False,0.0,-2.3850584609375005,2000,"# generated using pymatgen data_GdBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94466100 _cell_length_b 3.94466100 _cell_length_c 9.37246300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdBi2BrO4 _chemical_formula_sum 'Gd1 Bi2 Br1 O4' _cell_volume 145.83880844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.26987100 1 Bi Bi2 1 0.50000000 0.50000000 0.73012900 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15161200 1 O O5 1 0.50000000 0.00000000 0.84838800 1 O O6 1 0.00000000 0.50000000 0.84838800 1 O O7 1 0.50000000 0.00000000 0.15161200 1 " 29871,mp-29871,False,0.0,-1.6917302876050655,2000,"# generated using pymatgen data_Na4SeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67669600 _cell_length_b 10.00399267 _cell_length_c 10.02774378 _cell_angle_alpha 113.34605127 _cell_angle_beta 96.28951751 _cell_angle_gamma 95.75564326 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4SeO5 _chemical_formula_sum 'Na16 Se4 O20' _cell_volume 513.21786871 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25322000 0.94356000 0.54542800 1 Na Na1 1 0.75597900 0.44770700 0.06246800 1 Na Na2 1 0.24402100 0.55229300 0.93753200 1 Na Na3 1 0.74678000 0.05644000 0.45457200 1 Na Na4 1 0.00000000 0.00000000 0.00000000 1 Na Na5 1 0.50000000 0.50000000 0.50000000 1 Na Na6 1 0.49445400 0.90057100 0.09499400 1 Na Na7 1 0.50554600 0.09942900 0.90500600 1 Na Na8 1 0.99835800 0.60244300 0.40024700 1 Na Na9 1 0.00164200 0.39755700 0.59975300 1 Na Na10 1 0.72007700 0.83349000 0.63747400 1 Na Na11 1 0.27992300 0.16651000 0.36252600 1 Na Na12 1 0.00669300 0.80618400 0.20290000 1 Na Na13 1 0.99330700 0.19381600 0.79710000 1 Na Na14 1 0.73139100 0.64056000 0.84266400 1 Na Na15 1 0.26860900 0.35944000 0.15733600 1 Se Se16 1 0.48348900 0.29489800 0.73296200 1 Se Se17 1 0.51651100 0.70510200 0.26703800 1 Se Se18 1 0.21274600 0.77963900 0.75526100 1 Se Se19 1 0.78725400 0.22036100 0.24473900 1 O O20 1 0.21153800 0.60878500 0.19066500 1 O O21 1 0.05170400 0.35096800 0.34211600 1 O O22 1 0.94829600 0.64903200 0.65788400 1 O O23 1 0.78846200 0.39121500 0.80933500 1 O O24 1 0.88339300 0.05401600 0.22786500 1 O O25 1 0.11660700 0.94598400 0.77213500 1 O O26 1 0.86570200 0.22682400 0.07454900 1 O O27 1 0.13429800 0.77317600 0.92545100 1 O O28 1 0.58921600 0.54683200 0.29290300 1 O O29 1 0.41078400 0.45316800 0.70709700 1 O O30 1 0.78777200 0.80969400 0.39704700 1 O O31 1 0.21222800 0.19030600 0.60295300 1 O O32 1 0.61992400 0.68271300 0.10330500 1 O O33 1 0.38007600 0.31728700 0.89669500 1 O O34 1 0.32475700 0.72866200 0.58471700 1 O O35 1 0.67524300 0.27133800 0.41528300 1 O O36 1 0.39881200 0.87685300 0.31662600 1 O O37 1 0.60118800 0.12314700 0.68337400 1 O O38 1 0.48030100 0.15754400 0.15247900 1 O O39 1 0.51969900 0.84245600 0.84752100 1 " 29870,mp-29870,False,0.0,-1.175327876818182,2000,"# generated using pymatgen data_Ir(Cl2F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.41598600 _cell_length_b 5.46532900 _cell_length_c 7.74403079 _cell_angle_alpha 88.07159327 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ir(Cl2F3)2 _chemical_formula_sum 'Ir2 Cl8 F12' _cell_volume 482.89285456 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ir Ir0 1 0.00000000 0.50000000 0.50000000 1 Ir Ir1 1 0.50000000 0.50000000 0.00000000 1 Cl Cl2 1 0.85612000 0.76066200 0.96082400 1 Cl Cl3 1 0.35612000 0.23933800 0.53917600 1 Cl Cl4 1 0.14388000 0.23933800 0.03917600 1 Cl Cl5 1 0.64388000 0.76066200 0.46082400 1 Cl Cl6 1 0.84834500 0.03741200 0.11785200 1 Cl Cl7 1 0.34834500 0.96258800 0.38214800 1 Cl Cl8 1 0.15165500 0.96258800 0.88214800 1 Cl Cl9 1 0.65165500 0.03741200 0.61785200 1 F F10 1 0.07039100 0.63102400 0.29584800 1 F F11 1 0.57039100 0.36897600 0.20415200 1 F F12 1 0.92960900 0.36897600 0.70415200 1 F F13 1 0.42960900 0.63102400 0.79584800 1 F F14 1 0.87086200 0.38957700 0.36890600 1 F F15 1 0.37086200 0.61042300 0.13109400 1 F F16 1 0.12913800 0.61042300 0.63109400 1 F F17 1 0.62913800 0.38957700 0.86890600 1 F F18 1 0.07994400 0.20270900 0.46780100 1 F F19 1 0.57994400 0.79729100 0.03219900 1 F F20 1 0.42005600 0.20270900 0.96780100 1 F F21 1 0.92005600 0.79729100 0.53219900 1 " 29868,mp-29868,False,0.49781998250000026,0.22670633416666686,2000,"# generated using pymatgen data_LiAuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86792808 _cell_length_b 3.86792808 _cell_length_c 5.24486200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000136 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAuC2 _chemical_formula_sum 'Li1 Au1 C2' _cell_volume 67.95500862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Au Au1 1 0.66666700 0.33333300 0.00000000 1 C C2 1 0.66666700 0.33333300 0.38100300 1 C C3 1 0.66666700 0.33333300 0.61899700 1 " 29866,mp-29866,False,0.0,-1.4271986910000003,2000,"# generated using pymatgen data_SnCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26838200 _cell_length_b 10.77969800 _cell_length_c 10.88708829 _cell_angle_alpha 76.88003813 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnCl4 _chemical_formula_sum 'Sn4 Cl16' _cell_volume 830.74758133 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.07608900 0.24832100 0.13131500 1 Sn Sn1 1 0.57608900 0.75167900 0.36868500 1 Sn Sn2 1 0.92391100 0.75167900 0.86868500 1 Sn Sn3 1 0.42391100 0.24832100 0.63131500 1 Cl Cl4 1 0.92669100 0.19693600 0.96155000 1 Cl Cl5 1 0.42669100 0.80306400 0.53845000 1 Cl Cl6 1 0.07330900 0.80306400 0.03845000 1 Cl Cl7 1 0.57330900 0.19693600 0.46155000 1 Cl Cl8 1 0.42579100 0.07391100 0.80096800 1 Cl Cl9 1 0.92579100 0.92608900 0.69903200 1 Cl Cl10 1 0.57420900 0.92608900 0.19903200 1 Cl Cl11 1 0.07420900 0.07391100 0.30096800 1 Cl Cl12 1 0.12312500 0.30696600 0.57606800 1 Cl Cl13 1 0.62312500 0.69303400 0.92393200 1 Cl Cl14 1 0.87687500 0.69303400 0.42393200 1 Cl Cl15 1 0.37687500 0.30696600 0.07606800 1 Cl Cl16 1 0.57497900 0.41601500 0.68878800 1 Cl Cl17 1 0.07497900 0.58398500 0.81121200 1 Cl Cl18 1 0.42502100 0.58398500 0.31121200 1 Cl Cl19 1 0.92502100 0.41601500 0.18878800 1 " 29863,mp-29863,False,0.0,-1.158275777,2000,"# generated using pymatgen data_AsCl3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70106300 _cell_length_b 8.51237200 _cell_length_c 10.92701703 _cell_angle_alpha 68.19071918 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsCl3O _chemical_formula_sum 'As4 Cl12 O4' _cell_volume 578.68609974 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.55482000 0.65486600 0.00901100 1 As As1 1 0.05482000 0.34513400 0.49098900 1 As As2 1 0.44518000 0.34513400 0.99098900 1 As As3 1 0.94518000 0.65486600 0.50901100 1 Cl Cl4 1 0.03552100 0.65872900 0.69741000 1 Cl Cl5 1 0.53552100 0.34127100 0.80259000 1 Cl Cl6 1 0.96447900 0.34127100 0.30259000 1 Cl Cl7 1 0.46447900 0.65872900 0.19741000 1 Cl Cl8 1 0.06897700 0.86443800 0.34550000 1 Cl Cl9 1 0.56897700 0.13556200 0.15450000 1 Cl Cl10 1 0.93102300 0.13556200 0.65450000 1 Cl Cl11 1 0.43102300 0.86443800 0.84550000 1 Cl Cl12 1 0.65473300 0.78176700 0.50497300 1 Cl Cl13 1 0.15473300 0.21823300 0.99502700 1 Cl Cl14 1 0.34526700 0.21823300 0.49502700 1 Cl Cl15 1 0.84526700 0.78176700 0.00497300 1 O O16 1 0.67699800 0.47891700 0.99320500 1 O O17 1 0.17699800 0.52108300 0.50679500 1 O O18 1 0.32300200 0.52108300 0.00679500 1 O O19 1 0.82300200 0.47891700 0.49320500 1 " 29862,mp-29862,False,0.0026508624999999064,-1.1333000841666665,2000,"# generated using pymatgen data_SnBr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31220600 _cell_length_b 9.23329400 _cell_length_c 10.82036600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnBr2 _chemical_formula_sum 'Sn4 Br8' _cell_volume 430.82224042 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.25000000 0.39339300 0.66323300 1 Sn Sn1 1 0.75000000 0.60660700 0.33676700 1 Sn Sn2 1 0.25000000 0.89339300 0.83676700 1 Sn Sn3 1 0.75000000 0.10660700 0.16323300 1 Br Br4 1 0.25000000 0.66272800 0.54875500 1 Br Br5 1 0.75000000 0.33727200 0.45124500 1 Br Br6 1 0.25000000 0.16272800 0.95124500 1 Br Br7 1 0.75000000 0.83727200 0.04875500 1 Br Br8 1 0.25000000 0.99255200 0.31184600 1 Br Br9 1 0.75000000 0.00744800 0.68815400 1 Br Br10 1 0.25000000 0.49255200 0.18815400 1 Br Br11 1 0.75000000 0.50744800 0.81184600 1 " 29861,mp-29861,False,0.0,-0.9994487508103455,2000,"# generated using pymatgen data_K2Mn3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02701200 _cell_length_b 7.31283700 _cell_length_c 11.14605001 _cell_angle_alpha 67.67333054 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Mn3S4 _chemical_formula_sum 'K4 Mn6 S8' _cell_volume 454.42912659 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.49449600 0.50000000 0.75000000 1 K K1 1 0.00000000 0.50000000 0.50000000 1 K K2 1 0.00000000 0.50000000 0.00000000 1 K K3 1 0.50550400 0.50000000 0.25000000 1 Mn Mn4 1 0.24996200 0.00128400 0.52913400 1 Mn Mn5 1 0.24996200 0.99871600 0.97086600 1 Mn Mn6 1 0.75003800 0.99871600 0.47086600 1 Mn Mn7 1 0.75003800 0.00128400 0.02913400 1 Mn Mn8 1 0.24940000 0.00000000 0.25000000 1 Mn Mn9 1 0.75060000 0.00000000 0.75000000 1 S S10 1 0.53463400 0.79187700 0.93688100 1 S S11 1 0.03255700 0.79216600 0.16696400 1 S S12 1 0.03255700 0.20783400 0.33303600 1 S S13 1 0.53463400 0.20812300 0.56311900 1 S S14 1 0.96744300 0.79216600 0.66696400 1 S S15 1 0.96744300 0.20783400 0.83303600 1 S S16 1 0.46536600 0.79187700 0.43688100 1 S S17 1 0.46536600 0.20812300 0.06311900 1 " 29857,mp-29857,False,0.02759236250000008,-0.725622910859375,2000,"# generated using pymatgen data_Bi3Se4Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.77301435 _cell_length_b 10.77301435 _cell_length_c 12.20323122 _cell_angle_alpha 66.50671578 _cell_angle_beta 66.50671578 _cell_angle_gamma 22.07744946 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3Se4Br _chemical_formula_sum 'Bi6 Se8 Br2' _cell_volume 486.43835216 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.08905500 0.08905500 0.03731800 1 Bi Bi1 1 0.91094500 0.91094500 0.96268200 1 Bi Bi2 1 0.67269200 0.67269200 0.26274300 1 Bi Bi3 1 0.32730800 0.32730800 0.73725700 1 Bi Bi4 1 0.15156400 0.15156400 0.58541200 1 Bi Bi5 1 0.84843600 0.84843600 0.41458800 1 Se Se6 1 0.41443100 0.41443100 0.49199700 1 Se Se7 1 0.58556900 0.58556900 0.50800300 1 Se Se8 1 0.68653300 0.68653300 0.98164800 1 Se Se9 1 0.31346700 0.31346700 0.01835200 1 Se Se10 1 0.07702800 0.07702800 0.27299500 1 Se Se11 1 0.92297200 0.92297200 0.72700500 1 Se Se12 1 0.25350300 0.25350300 0.35740400 1 Se Se13 1 0.74649700 0.74649700 0.64259600 1 Br Br14 1 0.45670500 0.45670500 0.16539400 1 Br Br15 1 0.54329500 0.54329500 0.83460600 1 " 29855,mp-29855,False,0.025272491153845777,-2.695535013846155,2000,"# generated using pymatgen data_LaV3O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63076000 _cell_length_b 5.07218400 _cell_length_c 7.51623351 _cell_angle_alpha 80.19628943 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaV3O9 _chemical_formula_sum 'La2 V6 O18' _cell_volume 361.79870166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.91469000 0.00085800 1 La La1 1 0.75000000 0.08531000 0.99914200 1 V V2 1 0.25000000 0.26245000 0.34744800 1 V V3 1 0.75000000 0.73755000 0.65255200 1 V V4 1 0.57245900 0.56002500 0.30067000 1 V V5 1 0.07245900 0.43997500 0.69933000 1 V V6 1 0.42754100 0.43997500 0.69933000 1 V V7 1 0.92754100 0.56002500 0.30067000 1 O O8 1 0.25000000 0.93300700 0.34950400 1 O O9 1 0.75000000 0.06699300 0.65049600 1 O O10 1 0.25000000 0.27687200 0.72642600 1 O O11 1 0.75000000 0.72312800 0.27357400 1 O O12 1 0.59189300 0.61269000 0.56013100 1 O O13 1 0.09189300 0.38731000 0.43986900 1 O O14 1 0.40810700 0.38731000 0.43986900 1 O O15 1 0.90810700 0.61269000 0.56013100 1 O O16 1 0.98784000 0.21898200 0.85406100 1 O O17 1 0.48784000 0.78101800 0.14593900 1 O O18 1 0.01216000 0.78101800 0.14593900 1 O O19 1 0.51216000 0.21898200 0.85406100 1 O O20 1 0.75000000 0.61751900 0.87768200 1 O O21 1 0.25000000 0.38248100 0.12231800 1 O O22 1 0.88916000 0.28667400 0.21402300 1 O O23 1 0.38916000 0.71332600 0.78597700 1 O O24 1 0.11084000 0.71332600 0.78597700 1 O O25 1 0.61084000 0.28667400 0.21402300 1 " 29853,mp-29853,False,0.27795048249999965,0.27795048249999965,2000,"# generated using pymatgen data_HgCN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92223800 _cell_length_b 7.26954600 _cell_length_c 10.65459400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgCN2 _chemical_formula_sum 'Hg8 C8 N16' _cell_volume 536.15544565 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.15563800 0.29373100 0.62704100 1 Hg Hg1 1 0.65563800 0.20626900 0.37295900 1 Hg Hg2 1 0.84436200 0.79373100 0.87295900 1 Hg Hg3 1 0.34436200 0.70626900 0.12704100 1 Hg Hg4 1 0.84436200 0.70626900 0.37295900 1 Hg Hg5 1 0.34436200 0.79373100 0.62704100 1 Hg Hg6 1 0.15563800 0.20626900 0.12704100 1 Hg Hg7 1 0.65563800 0.29373100 0.87295900 1 C C8 1 0.66597000 0.39586600 0.61528000 1 C C9 1 0.33403000 0.60413400 0.38472000 1 C C10 1 0.83403000 0.89586600 0.61528000 1 C C11 1 0.66597000 0.10413400 0.11528000 1 C C12 1 0.16597000 0.39586600 0.88472000 1 C C13 1 0.16597000 0.10413400 0.38472000 1 C C14 1 0.33403000 0.89586600 0.88472000 1 C C15 1 0.83403000 0.60413400 0.11528000 1 N N16 1 0.92030400 0.56113000 0.21249000 1 N N17 1 0.42030400 0.93887000 0.78751000 1 N N18 1 0.07969600 0.06113000 0.28751000 1 N N19 1 0.42030400 0.56113000 0.28751000 1 N N20 1 0.57969600 0.43887000 0.71249000 1 N N21 1 0.07969600 0.43887000 0.78751000 1 N N22 1 0.57969600 0.06113000 0.21249000 1 N N23 1 0.92030400 0.93887000 0.71249000 1 N N24 1 0.74297100 0.62725500 0.01662600 1 N N25 1 0.24297100 0.87274500 0.98337400 1 N N26 1 0.25702900 0.12725500 0.48337400 1 N N27 1 0.75702900 0.37274500 0.51662600 1 N N28 1 0.25702900 0.37274500 0.98337400 1 N N29 1 0.75702900 0.12725500 0.01662600 1 N N30 1 0.74297100 0.87274500 0.51662600 1 N N31 1 0.24297100 0.62725500 0.48337400 1 " 556407,mp-556407,False,0.0,-2.334692533333334,2000,"# generated using pymatgen data_Ba3Bi2TeO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26483589 _cell_length_b 6.26483589 _cell_length_c 15.05388500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999884 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Bi2TeO9 _chemical_formula_sum 'Ba6 Bi4 Te2 O18' _cell_volume 511.68021996 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.08197400 1 Ba Ba1 1 0.66666700 0.33333300 0.91802600 1 Ba Ba2 1 0.33333300 0.66666700 0.58197400 1 Ba Ba3 1 0.66666700 0.33333300 0.41802600 1 Ba Ba4 1 0.00000000 0.00000000 0.25000000 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Bi Bi6 1 0.33333300 0.66666700 0.83280300 1 Bi Bi7 1 0.66666700 0.33333300 0.16719700 1 Bi Bi8 1 0.33333300 0.66666700 0.33280300 1 Bi Bi9 1 0.66666700 0.33333300 0.66719700 1 Te Te10 1 0.00000000 0.00000000 0.00000000 1 Te Te11 1 0.00000000 0.00000000 0.50000000 1 O O12 1 0.91756100 0.71012000 0.57499900 1 O O13 1 0.00000000 0.55629500 0.25000000 1 O O14 1 0.20744100 0.28988000 0.92500100 1 O O15 1 0.91756100 0.20744100 0.07499900 1 O O16 1 0.79255900 0.08243900 0.57499900 1 O O17 1 0.79255900 0.71012000 0.07499900 1 O O18 1 0.71012000 0.79255900 0.42500100 1 O O19 1 0.44370500 0.00000000 0.75000000 1 O O20 1 0.55629500 0.55629500 0.75000000 1 O O21 1 0.28988000 0.20744100 0.57499900 1 O O22 1 0.08243900 0.28988000 0.42500100 1 O O23 1 0.20744100 0.91756100 0.42500100 1 O O24 1 0.28988000 0.08243900 0.07499900 1 O O25 1 0.55629500 0.00000000 0.25000000 1 O O26 1 0.44370500 0.44370500 0.25000000 1 O O27 1 0.00000000 0.44370500 0.75000000 1 O O28 1 0.08243900 0.79255900 0.92500100 1 O O29 1 0.71012000 0.91756100 0.92500100 1 " 29850,mp-29850,False,0.028832122000005178,-2.0654977482988506,2000,"# generated using pymatgen data_Na3TiCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12282700 _cell_length_b 6.76136300 _cell_length_c 11.99634684 _cell_angle_alpha 55.83091270 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3TiCl6 _chemical_formula_sum 'Na6 Ti2 Cl12' _cell_volume 478.01621704 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.08095000 0.28042100 0.24385800 1 Na Na1 1 0.58095000 0.71957900 0.25614200 1 Na Na2 1 0.00000000 0.50000000 0.50000000 1 Na Na3 1 0.50000000 0.50000000 0.00000000 1 Na Na4 1 0.91905000 0.71957900 0.75614200 1 Na Na5 1 0.41905000 0.28042100 0.74385800 1 Ti Ti6 1 0.50000000 0.00000000 0.50000000 1 Ti Ti7 1 0.00000000 0.00000000 0.00000000 1 Cl Cl8 1 0.45060000 0.10058800 0.27005500 1 Cl Cl9 1 0.67672000 0.64050400 0.56311800 1 Cl Cl10 1 0.17672000 0.35949600 0.93688200 1 Cl Cl11 1 0.32328000 0.35949600 0.43688200 1 Cl Cl12 1 0.28791300 0.77190800 0.06975300 1 Cl Cl13 1 0.78791300 0.22809200 0.43024700 1 Cl Cl14 1 0.71208700 0.22809200 0.93024700 1 Cl Cl15 1 0.21208700 0.77190800 0.56975300 1 Cl Cl16 1 0.54940000 0.89941200 0.72994500 1 Cl Cl17 1 0.04940000 0.10058800 0.77005500 1 Cl Cl18 1 0.82328000 0.64050400 0.06311800 1 Cl Cl19 1 0.95060000 0.89941200 0.22994500 1 " 29849,mp-29849,False,0.0,-0.051618671666667316,2000,"# generated using pymatgen data_Ag3SnP7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.20545300 _cell_length_b 6.44169300 _cell_length_c 6.60259729 _cell_angle_alpha 71.69281341 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3SnP7 _chemical_formula_sum 'Ag6 Sn2 P14' _cell_volume 452.46721192 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.75000000 0.92273900 0.32727200 1 Ag Ag1 1 0.25000000 0.07726100 0.67272800 1 Ag Ag2 1 0.89734000 0.30972500 0.31727100 1 Ag Ag3 1 0.39734000 0.69027500 0.68272900 1 Ag Ag4 1 0.10266000 0.69027500 0.68272900 1 Ag Ag5 1 0.60266000 0.30972500 0.31727100 1 Sn Sn6 1 0.75000000 0.30773700 0.95835600 1 Sn Sn7 1 0.25000000 0.69226300 0.04164400 1 P P8 1 0.91937700 0.83339700 0.84205800 1 P P9 1 0.41937700 0.16660300 0.15794200 1 P P10 1 0.08062300 0.16660300 0.15794200 1 P P11 1 0.58062300 0.83339700 0.84205800 1 P P12 1 0.91120700 0.72224200 0.19469400 1 P P13 1 0.41120700 0.27775800 0.80530600 1 P P14 1 0.08879300 0.27775800 0.80530600 1 P P15 1 0.58879300 0.72224200 0.19469400 1 P P16 1 0.90975900 0.19462400 0.71772600 1 P P17 1 0.40975900 0.80537600 0.28227400 1 P P18 1 0.09024100 0.80537600 0.28227400 1 P P19 1 0.59024100 0.19462400 0.71772600 1 P P20 1 0.75000000 0.73143100 0.72708700 1 P P21 1 0.25000000 0.26856900 0.27291300 1 " 29848,mp-29848,False,0.09148656429999802,-1.6826687018749997,2000,"# generated using pymatgen data_IF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72860500 _cell_length_b 6.75507200 _cell_length_c 9.12442500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IF3 _chemical_formula_sum 'I4 F12' _cell_volume 291.45299683 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.52322900 0.75000000 0.81241400 1 I I1 1 0.02322900 0.25000000 0.68758600 1 I I2 1 0.47677100 0.25000000 0.18758600 1 I I3 1 0.97677100 0.75000000 0.31241400 1 F F4 1 0.85153600 0.75000000 0.93417800 1 F F5 1 0.35153600 0.25000000 0.56582200 1 F F6 1 0.14846400 0.25000000 0.06582200 1 F F7 1 0.64846400 0.75000000 0.43417800 1 F F8 1 0.91399400 0.45602800 0.33124300 1 F F9 1 0.41399400 0.54397200 0.16875700 1 F F10 1 0.08600600 0.95602800 0.66875700 1 F F11 1 0.58600600 0.04397200 0.83124300 1 F F12 1 0.08600600 0.54397200 0.66875700 1 F F13 1 0.58600600 0.45602800 0.83124300 1 F F14 1 0.91399400 0.04397200 0.33124300 1 F F15 1 0.41399400 0.95602800 0.16875700 1 " 669573,mp-669573,False,0.0,-2.062340183750001,2000,"# generated using pymatgen data_EuBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98026300 _cell_length_b 3.98026300 _cell_length_c 9.80573000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuBi2IO4 _chemical_formula_sum 'Eu1 Bi2 I1 O4' _cell_volume 155.34721427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.25815000 1 Bi Bi2 1 0.50000000 0.50000000 0.74185000 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.85301900 1 O O5 1 0.00000000 0.50000000 0.85301900 1 O O6 1 0.50000000 0.00000000 0.14698100 1 O O7 1 0.00000000 0.50000000 0.14698100 1 " 29847,mp-29847,False,0.0,-1.8197240876515153,2000,"# generated using pymatgen data_Tb4BBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.81461365 _cell_length_b 10.81461365 _cell_length_c 12.68004172 _cell_angle_alpha 84.66484026 _cell_angle_beta 84.66484026 _cell_angle_gamma 63.23996186 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb4BBr6 _chemical_formula_sum 'Tb16 B4 Br24' _cell_volume 1316.25789508 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.71065600 0.47045100 0.19180900 1 Tb Tb1 1 0.52954900 0.28934400 0.30819100 1 Tb Tb2 1 0.28934400 0.52954900 0.80819100 1 Tb Tb3 1 0.47045100 0.71065600 0.69180900 1 Tb Tb4 1 0.78332400 0.54372700 0.45454600 1 Tb Tb5 1 0.45627300 0.21667600 0.04545400 1 Tb Tb6 1 0.21667600 0.45627300 0.54545400 1 Tb Tb7 1 0.54372700 0.78332400 0.95454600 1 Tb Tb8 1 0.58162400 0.35908300 0.58812700 1 Tb Tb9 1 0.64091700 0.41837600 0.91187300 1 Tb Tb10 1 0.41837600 0.64091700 0.41187300 1 Tb Tb11 1 0.35908300 0.58162400 0.08812700 1 Tb Tb12 1 0.11606100 0.81148400 0.60416100 1 Tb Tb13 1 0.18851600 0.88393900 0.89583900 1 Tb Tb14 1 0.88393900 0.18851600 0.39583900 1 Tb Tb15 1 0.81148400 0.11606100 0.10416100 1 B B16 1 0.66063200 0.41235300 0.39471700 1 B B17 1 0.58764700 0.33936800 0.10528300 1 B B18 1 0.33936800 0.58764700 0.60528300 1 B B19 1 0.41235300 0.66063200 0.89471700 1 Br Br20 1 0.14410100 0.37943600 0.74697000 1 Br Br21 1 0.62056400 0.85589900 0.75303000 1 Br Br22 1 0.85589900 0.62056400 0.25303000 1 Br Br23 1 0.37943600 0.14410100 0.24697000 1 Br Br24 1 0.15844100 0.91372700 0.39652500 1 Br Br25 1 0.08627300 0.84155900 0.10347500 1 Br Br26 1 0.84155900 0.08627300 0.60347500 1 Br Br27 1 0.91372700 0.15844100 0.89652500 1 Br Br28 1 0.05220000 0.30814400 0.46646700 1 Br Br29 1 0.69185600 0.94780000 0.03353300 1 Br Br30 1 0.94780000 0.69185600 0.53353300 1 Br Br31 1 0.30814400 0.05220000 0.96646700 1 Br Br32 1 0.98302000 0.22527300 0.18113200 1 Br Br33 1 0.77472700 0.01698000 0.31886800 1 Br Br34 1 0.01698000 0.77472700 0.81886800 1 Br Br35 1 0.22527300 0.98302000 0.68113200 1 Br Br36 1 0.46921500 0.74723100 0.18502500 1 Br Br37 1 0.25276900 0.53078500 0.31497500 1 Br Br38 1 0.53078500 0.25276900 0.81497500 1 Br Br39 1 0.74723100 0.46921500 0.68502500 1 Br Br40 1 0.80608100 0.54506400 0.97491200 1 Br Br41 1 0.45493600 0.19391900 0.52508800 1 Br Br42 1 0.19391900 0.45493600 0.02508800 1 Br Br43 1 0.54506400 0.80608100 0.47491200 1 " 669419,mp-669419,False,0.011019253416669983,-0.8330094307521548,2000,"# generated using pymatgen data_Cs3Cu2(BiS2)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11450000 _cell_length_b 15.21054500 _cell_length_c 18.19946500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Cu2(BiS2)5 _chemical_formula_sum 'Cs6 Cu4 Bi10 S20' _cell_volume 1138.99144840 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.50000000 1 Cs Cs1 1 0.00000000 0.52244000 0.75232000 1 Cs Cs2 1 0.50000000 0.97756000 0.25232000 1 Cs Cs3 1 0.00000000 0.47756000 0.24768000 1 Cs Cs4 1 0.50000000 0.02244000 0.74768000 1 Cs Cs5 1 0.50000000 0.50000000 0.00000000 1 Cu Cu6 1 0.00000000 0.77950800 0.75965700 1 Cu Cu7 1 0.50000000 0.27950800 0.74034300 1 Cu Cu8 1 0.00000000 0.22049200 0.24034300 1 Cu Cu9 1 0.50000000 0.72049200 0.25965700 1 Bi Bi10 1 0.00000000 0.71131600 0.40974800 1 Bi Bi11 1 0.50000000 0.24424500 0.39434200 1 Bi Bi12 1 0.00000000 0.28868400 0.59025200 1 Bi Bi13 1 0.50000000 0.75575500 0.60565800 1 Bi Bi14 1 0.00000000 0.25575500 0.89434200 1 Bi Bi15 1 0.50000000 0.21131600 0.09025200 1 Bi Bi16 1 0.50000000 0.78868400 0.90974800 1 Bi Bi17 1 0.00000000 0.74424500 0.10565800 1 Bi Bi18 1 0.00000000 0.00000000 0.00000000 1 Bi Bi19 1 0.50000000 0.50000000 0.50000000 1 S S20 1 0.50000000 0.36139500 0.84921000 1 S S21 1 0.50000000 0.59686200 0.36570100 1 S S22 1 0.00000000 0.38556200 0.44157100 1 S S23 1 0.00000000 0.86139500 0.65079000 1 S S24 1 0.50000000 0.82199800 0.47091200 1 S S25 1 0.50000000 0.40313800 0.63429900 1 S S26 1 0.00000000 0.90313800 0.86570100 1 S S27 1 0.00000000 0.79280600 0.27918000 1 S S28 1 0.00000000 0.09686200 0.13429900 1 S S29 1 0.50000000 0.70719400 0.77918000 1 S S30 1 0.50000000 0.11443800 0.94157100 1 S S31 1 0.50000000 0.29280600 0.22082000 1 S S32 1 0.00000000 0.20719400 0.72082000 1 S S33 1 0.00000000 0.32199800 0.02908800 1 S S34 1 0.00000000 0.67800200 0.97091200 1 S S35 1 0.50000000 0.88556200 0.05842900 1 S S36 1 0.50000000 0.63860500 0.15079000 1 S S37 1 0.00000000 0.13860500 0.34921000 1 S S38 1 0.50000000 0.17800200 0.52908800 1 S S39 1 0.00000000 0.61443800 0.55842900 1 " 29846,mp-29846,False,0.0,-1.83840995632716,2000,"# generated using pymatgen data_Tb10B2Br15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.09736500 _cell_length_b 9.86602961 _cell_length_c 10.72410649 _cell_angle_alpha 91.21495562 _cell_angle_beta 114.51435926 _cell_angle_gamma 110.75748427 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb10B2Br15 _chemical_formula_sum 'Tb10 B2 Br15' _cell_volume 802.75324942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.79895600 0.40750600 0.27516300 1 Tb Tb1 1 0.20104400 0.59249400 0.72483700 1 Tb Tb2 1 0.67415300 0.74675000 0.82205100 1 Tb Tb3 1 0.32584700 0.25325000 0.17794900 1 Tb Tb4 1 0.52522000 0.70468500 0.09442300 1 Tb Tb5 1 0.47478000 0.29531500 0.90557700 1 Tb Tb6 1 0.58499700 0.04089400 0.32289400 1 Tb Tb7 1 0.41500300 0.95910600 0.67710600 1 Tb Tb8 1 0.72115100 0.07421500 0.04806800 1 Tb Tb9 1 0.27884900 0.92578500 0.95193200 1 B B10 1 0.46743000 0.81952800 0.87710700 1 B B11 1 0.53257000 0.18047200 0.12289300 1 Br Br12 1 0.00000000 0.00000000 0.00000000 1 Br Br13 1 0.63794800 0.88297000 0.58421400 1 Br Br14 1 0.36205200 0.11703000 0.41578600 1 Br Br15 1 0.88428100 0.29961200 0.52869800 1 Br Br16 1 0.11571900 0.70038800 0.47130200 1 Br Br17 1 0.29042200 0.76160500 0.18026300 1 Br Br18 1 0.70957800 0.23839500 0.81973700 1 Br Br19 1 0.05615500 0.34225700 0.22708700 1 Br Br20 1 0.16514300 0.05811400 0.70247200 1 Br Br21 1 0.83485700 0.94188600 0.29752800 1 Br Br22 1 0.23098200 0.41020200 0.94321000 1 Br Br23 1 0.76901800 0.58979800 0.05679000 1 Br Br24 1 0.40839600 0.46276300 0.65924000 1 Br Br25 1 0.59160400 0.53723700 0.34076000 1 Br Br26 1 0.94384500 0.65774300 0.77291300 1 " 556454,mp-556454,False,0.008261241874999214,-3.2589179514583333,2000,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.24241827 _cell_length_b 13.24241827 _cell_length_c 5.20295800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.67033850 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si16 O32' _cell_volume 896.62276299 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.26014500 0.10782200 0.46678100 1 Si Si1 1 0.73985500 0.89217800 0.46678100 1 Si Si2 1 0.50066600 0.87756800 0.46866000 1 Si Si3 1 0.62882100 0.18650800 0.97151300 1 Si Si4 1 0.18650800 0.62882100 0.02848700 1 Si Si5 1 0.21313800 0.97104300 0.96557600 1 Si Si6 1 0.97104300 0.21313800 0.03442400 1 Si Si7 1 0.02895700 0.78686200 0.03442400 1 Si Si8 1 0.37117900 0.81349200 0.97151300 1 Si Si9 1 0.81349200 0.37117900 0.02848700 1 Si Si10 1 0.49933400 0.12243200 0.46866000 1 Si Si11 1 0.87756800 0.50066600 0.53134000 1 Si Si12 1 0.12243200 0.49933400 0.53134000 1 Si Si13 1 0.89217800 0.73985500 0.53321900 1 Si Si14 1 0.10782200 0.26014500 0.53321900 1 Si Si15 1 0.78686200 0.02895700 0.96557600 1 O O16 1 0.79091900 0.79091900 0.50000000 1 O O17 1 0.93919400 0.76845200 0.81832300 1 O O18 1 0.29906700 0.70093300 0.00000000 1 O O19 1 0.45783600 0.82943300 0.19474700 1 O O20 1 0.76845200 0.93919400 0.18167700 1 O O21 1 0.02107700 0.21637500 0.31948000 1 O O22 1 0.38331300 0.14313500 0.50370300 1 O O23 1 0.89948900 0.10051100 0.00000000 1 O O24 1 0.09708800 0.69739500 0.00390400 1 O O25 1 0.21637500 0.02107700 0.68052000 1 O O26 1 0.23154800 0.06080600 0.18167700 1 O O27 1 0.70093300 0.29906700 0.00000000 1 O O28 1 0.42792000 0.81975200 0.69480100 1 O O29 1 0.20908100 0.20908100 0.50000000 1 O O30 1 0.06080600 0.23154800 0.81832300 1 O O31 1 0.54216400 0.17056700 0.19474700 1 O O32 1 0.61668700 0.85686500 0.50370300 1 O O33 1 0.97892300 0.78362500 0.31948000 1 O O34 1 0.18024800 0.57208000 0.30519900 1 O O35 1 0.30260500 0.90291200 0.99609600 1 O O36 1 0.78362500 0.97892300 0.68052000 1 O O37 1 0.90291200 0.30260500 0.00390400 1 O O38 1 0.69739500 0.09708800 0.99609600 1 O O39 1 0.50000000 0.00000000 0.47762000 1 O O40 1 0.14313500 0.38331300 0.49629700 1 O O41 1 0.82943300 0.45783600 0.80525300 1 O O42 1 0.81975200 0.42792000 0.30519900 1 O O43 1 0.10051100 0.89948900 0.00000000 1 O O44 1 0.85686500 0.61668700 0.49629700 1 O O45 1 0.57208000 0.18024800 0.69480100 1 O O46 1 0.17056700 0.54216400 0.80525300 1 O O47 1 0.00000000 0.50000000 0.52238000 1 " 669410,mp-669410,False,0.0,-0.9437276409539573,2000,"# generated using pymatgen data_K2Mn(SnSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42864300 _cell_length_b 8.42864300 _cell_length_c 19.94422600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Mn(SnSe3)2 _chemical_formula_sum 'K8 Mn4 Sn8 Se24' _cell_volume 1416.87815865 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.32110400 1 K K1 1 0.00000000 0.50000000 0.02588800 1 K K2 1 0.50000000 0.00000000 0.17889600 1 K K3 1 0.00000000 0.50000000 0.82110400 1 K K4 1 0.50000000 0.00000000 0.67889600 1 K K5 1 0.50000000 0.00000000 0.97411200 1 K K6 1 0.50000000 0.00000000 0.47411200 1 K K7 1 0.00000000 0.50000000 0.52588800 1 Mn Mn8 1 0.00000000 0.00000000 0.00000000 1 Mn Mn9 1 0.50000000 0.50000000 0.50000000 1 Mn Mn10 1 0.00000000 0.00000000 0.50000000 1 Mn Mn11 1 0.50000000 0.50000000 0.00000000 1 Sn Sn12 1 0.00000000 0.00000000 0.33826500 1 Sn Sn13 1 0.00000000 0.00000000 0.16173500 1 Sn Sn14 1 0.50000000 0.50000000 0.83826500 1 Sn Sn15 1 0.50000000 0.50000000 0.66173500 1 Sn Sn16 1 0.50000000 0.50000000 0.33826500 1 Sn Sn17 1 0.50000000 0.50000000 0.16173500 1 Sn Sn18 1 0.00000000 0.00000000 0.83826500 1 Sn Sn19 1 0.00000000 0.00000000 0.66173500 1 Se Se20 1 0.66278700 0.33721300 0.25000000 1 Se Se21 1 0.67752800 0.34455000 0.91762300 1 Se Se22 1 0.32247200 0.34455000 0.41762300 1 Se Se23 1 0.84455000 0.82247200 0.91762300 1 Se Se24 1 0.33721300 0.66278700 0.25000000 1 Se Se25 1 0.84455000 0.17752800 0.41762300 1 Se Se26 1 0.65545000 0.32247200 0.58237700 1 Se Se27 1 0.33721300 0.33721300 0.75000000 1 Se Se28 1 0.34455000 0.32247200 0.08237700 1 Se Se29 1 0.83721300 0.16278700 0.75000000 1 Se Se30 1 0.65545000 0.67752800 0.08237700 1 Se Se31 1 0.66278700 0.66278700 0.75000000 1 Se Se32 1 0.82247200 0.15545000 0.08237700 1 Se Se33 1 0.67752800 0.65545000 0.41762300 1 Se Se34 1 0.16278700 0.83721300 0.75000000 1 Se Se35 1 0.83721300 0.83721300 0.25000000 1 Se Se36 1 0.34455000 0.67752800 0.58237700 1 Se Se37 1 0.17752800 0.84455000 0.08237700 1 Se Se38 1 0.32247200 0.65545000 0.91762300 1 Se Se39 1 0.16278700 0.16278700 0.25000000 1 Se Se40 1 0.17752800 0.15545000 0.58237700 1 Se Se41 1 0.15545000 0.82247200 0.41762300 1 Se Se42 1 0.82247200 0.84455000 0.58237700 1 Se Se43 1 0.15545000 0.17752800 0.91762300 1 " 29937,mp-29937,False,0.0,-3.368575471578947,2000,"# generated using pymatgen data_Ho5(ReO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82240527 _cell_length_b 6.82240527 _cell_length_c 7.52513134 _cell_angle_alpha 73.75375312 _cell_angle_beta 73.75375312 _cell_angle_gamma 49.01472348 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho5(ReO6)2 _chemical_formula_sum 'Ho5 Re2 O12' _cell_volume 251.59479826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.31411400 0.31411400 0.82410300 1 Ho Ho1 1 0.68588600 0.68588600 0.17589700 1 Ho Ho2 1 0.00000000 0.00000000 0.50000000 1 Ho Ho3 1 0.69691200 0.69691200 0.64091100 1 Ho Ho4 1 0.30308800 0.30308800 0.35908900 1 Re Re5 1 0.21438600 0.78561400 0.00000000 1 Re Re6 1 0.78561400 0.21438600 0.00000000 1 O O7 1 0.49916500 0.49916500 0.17834400 1 O O8 1 0.50083500 0.50083500 0.82165600 1 O O9 1 0.00123900 0.00123900 0.20696100 1 O O10 1 0.99876100 0.99876100 0.79303900 1 O O11 1 0.91240600 0.41907200 0.91469700 1 O O12 1 0.58092800 0.08759400 0.08530300 1 O O13 1 0.08759400 0.58092800 0.08530300 1 O O14 1 0.59384200 0.09800100 0.57375500 1 O O15 1 0.90199900 0.40615800 0.42624500 1 O O16 1 0.40615800 0.90199900 0.42624500 1 O O17 1 0.09800100 0.59384200 0.57375500 1 O O18 1 0.41907200 0.91240600 0.91469700 1 " 29936,mp-29936,False,0.0,-1.0263801083333337,2000,"# generated using pymatgen data_Rb2PdI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32968200 _cell_length_b 12.65806400 _cell_length_c 14.68168300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PdI6 _chemical_formula_sum 'Rb8 Pd4 I24' _cell_volume 1548.00212208 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.28927700 0.01577100 0.86099600 1 Rb Rb1 1 0.78927700 0.48422900 0.63900400 1 Rb Rb2 1 0.71072300 0.51577100 0.13900400 1 Rb Rb3 1 0.21072300 0.98422900 0.36099600 1 Rb Rb4 1 0.71072300 0.98422900 0.13900400 1 Rb Rb5 1 0.21072300 0.51577100 0.36099600 1 Rb Rb6 1 0.28927700 0.48422900 0.86099600 1 Rb Rb7 1 0.78927700 0.01577100 0.63900400 1 Pd Pd8 1 0.26632300 0.25000000 0.59776000 1 Pd Pd9 1 0.76632300 0.25000000 0.90224000 1 Pd Pd10 1 0.73367700 0.75000000 0.40224000 1 Pd Pd11 1 0.23367700 0.75000000 0.09776000 1 I I12 1 0.45003700 0.25000000 0.41189000 1 I I13 1 0.95003700 0.25000000 0.08811000 1 I I14 1 0.54996300 0.75000000 0.58811000 1 I I15 1 0.04996300 0.75000000 0.91189000 1 I I16 1 0.49472000 0.25000000 0.21666800 1 I I17 1 0.99472000 0.25000000 0.28333200 1 I I18 1 0.50528000 0.75000000 0.78333200 1 I I19 1 0.00528000 0.75000000 0.71666800 1 I I20 1 0.48663000 0.25000000 0.99550500 1 I I21 1 0.98663000 0.25000000 0.50449500 1 I I22 1 0.51337000 0.75000000 0.00449500 1 I I23 1 0.01337000 0.75000000 0.49550500 1 I I24 1 0.02149600 0.25000000 0.79395100 1 I I25 1 0.52149600 0.25000000 0.70604900 1 I I26 1 0.97850400 0.75000000 0.20604900 1 I I27 1 0.47850400 0.75000000 0.29395100 1 I I28 1 0.26433600 0.03894100 0.60535800 1 I I29 1 0.76433600 0.46105900 0.89464200 1 I I30 1 0.73566400 0.53894100 0.39464200 1 I I31 1 0.23566400 0.96105900 0.10535800 1 I I32 1 0.73566400 0.96105900 0.39464200 1 I I33 1 0.23566400 0.53894100 0.10535800 1 I I34 1 0.26433600 0.46105900 0.60535800 1 I I35 1 0.76433600 0.03894100 0.89464200 1 " 545479,mp-545479,False,0.3131413952430506,-1.051508448472223,2000,"# generated using pymatgen data_B4CCl6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16338000 _cell_length_b 7.16338000 _cell_length_c 7.16337995 _cell_angle_alpha 107.53289967 _cell_angle_beta 107.53289967 _cell_angle_gamma 107.53289915 _symmetry_Int_Tables_number 1 _chemical_formula_structural B4CCl6O _chemical_formula_sum 'B4 C1 Cl6 O1' _cell_volume 301.56484511 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.68232400 0.92822500 0.68232400 1 B B1 1 0.92822500 0.68232400 0.68232400 1 B B2 1 0.69775900 0.69775900 0.69775900 1 B B3 1 0.68232400 0.68232400 0.92822500 1 C C4 1 0.50609300 0.50609300 0.50609300 1 Cl Cl5 1 0.46878400 0.91468600 0.46878400 1 Cl Cl6 1 0.87833400 0.18727300 0.87833400 1 Cl Cl7 1 0.18727300 0.87833400 0.87833400 1 Cl Cl8 1 0.87833400 0.87833400 0.18727300 1 Cl Cl9 1 0.46878400 0.46878400 0.91468600 1 Cl Cl10 1 0.91468600 0.46878400 0.46878400 1 O O11 1 0.35937600 0.35937600 0.35937600 1 " 29933,mp-29933,False,0.0,-0.8876692896825394,2000,"# generated using pymatgen data_Hf5P7Pd9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.72552751 _cell_length_b 13.72552751 _cell_length_c 3.79498500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 152.40324563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5P7Pd9 _chemical_formula_sum 'Hf5 P7 Pd9' _cell_volume 331.19187576 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.92331000 0.46534800 0.50000000 1 Hf Hf1 1 0.46534800 0.92331000 0.50000000 1 Hf Hf2 1 0.47019600 0.47019600 0.00000000 1 Hf Hf3 1 0.00184400 0.17825600 0.00000000 1 Hf Hf4 1 0.17825600 0.00184400 0.00000000 1 P P5 1 0.74853200 0.03578800 0.50000000 1 P P6 1 0.03578800 0.74853200 0.50000000 1 P P7 1 0.30626900 0.44142200 0.50000000 1 P P8 1 0.44142200 0.30626900 0.50000000 1 P P9 1 0.19171700 0.62225000 0.00000000 1 P P10 1 0.62225000 0.19171700 0.00000000 1 P P11 1 0.86859200 0.86859200 0.00000000 1 Pd Pd12 1 0.68100500 0.79771100 0.50000000 1 Pd Pd13 1 0.14989100 0.46406600 0.50000000 1 Pd Pd14 1 0.22077400 0.82768700 0.00000000 1 Pd Pd15 1 0.82768700 0.22077400 0.00000000 1 Pd Pd16 1 0.11626200 0.11626200 0.50000000 1 Pd Pd17 1 0.78812000 0.50746100 0.00000000 1 Pd Pd18 1 0.50746100 0.78812000 0.00000000 1 Pd Pd19 1 0.46406600 0.14989100 0.50000000 1 Pd Pd20 1 0.79771100 0.68100500 0.50000000 1 " 29932,mp-29932,False,0.0,-0.9343785863492068,2000,"# generated using pymatgen data_Zr5P7Pd9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.69095469 _cell_length_b 13.69095469 _cell_length_c 3.86210900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 152.38623373 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5P7Pd9 _chemical_formula_sum 'Zr5 P7 Pd9' _cell_volume 335.54449226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.90686500 0.45027400 0.50000000 1 Zr Zr1 1 0.45027400 0.90686500 0.50000000 1 Zr Zr2 1 0.47815400 0.47815400 0.00000000 1 Zr Zr3 1 0.18223000 0.00489300 0.00000000 1 Zr Zr4 1 0.00489300 0.18223000 0.00000000 1 P P5 1 0.74131900 0.02924000 0.50000000 1 P P6 1 0.87865800 0.87865800 0.00000000 1 P P7 1 0.60626900 0.17835900 0.00000000 1 P P8 1 0.17835900 0.60626900 0.00000000 1 P P9 1 0.44796600 0.31097300 0.50000000 1 P P10 1 0.02924000 0.74131900 0.50000000 1 P P11 1 0.31097300 0.44796600 0.50000000 1 Pd Pd12 1 0.77375800 0.49721200 0.00000000 1 Pd Pd13 1 0.49721200 0.77375800 0.00000000 1 Pd Pd14 1 0.12395600 0.12395600 0.50000000 1 Pd Pd15 1 0.20445000 0.81090800 0.00000000 1 Pd Pd16 1 0.13542300 0.45279200 0.50000000 1 Pd Pd17 1 0.45279200 0.13542300 0.50000000 1 Pd Pd18 1 0.68747500 0.80402500 0.50000000 1 Pd Pd19 1 0.80402500 0.68747500 0.50000000 1 Pd Pd20 1 0.81090800 0.20445000 0.00000000 1 " 29931,mp-29931,False,0.0,-2.178650268333333,2000,"# generated using pymatgen data_VRe2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14202798 _cell_length_b 8.14202798 _cell_length_c 9.17985200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 138.78408524 _symmetry_Int_Tables_number 1 _chemical_formula_structural VRe2O9 _chemical_formula_sum 'V2 Re4 O18' _cell_volume 400.97688028 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.88013800 0.11986200 0.78213900 1 V V1 1 0.11986200 0.88013800 0.28213900 1 Re Re2 1 0.51614200 0.48385800 0.69010900 1 Re Re3 1 0.48385800 0.51614200 0.19010900 1 Re Re4 1 0.22954200 0.77045800 0.86960400 1 Re Re5 1 0.77045800 0.22954200 0.36960400 1 O O6 1 0.93078800 0.06921200 0.93379800 1 O O7 1 0.06921200 0.93078800 0.43379800 1 O O8 1 0.57357500 0.42642500 0.85225700 1 O O9 1 0.42642500 0.57357500 0.35225700 1 O O10 1 0.59081100 0.40918900 0.54782000 1 O O11 1 0.40918900 0.59081100 0.04782000 1 O O12 1 0.96640700 0.54543900 0.32566700 1 O O13 1 0.03359300 0.45456100 0.82566700 1 O O14 1 0.45456100 0.03359300 0.32566700 1 O O15 1 0.54543900 0.96640700 0.82566700 1 O O16 1 0.80135500 0.19864500 0.55290400 1 O O17 1 0.19864500 0.80135500 0.05290400 1 O O18 1 0.86364100 0.13635900 0.26319700 1 O O19 1 0.13635900 0.86364100 0.76319700 1 O O20 1 0.80500400 0.70184100 0.17990400 1 O O21 1 0.19499600 0.29815900 0.67990400 1 O O22 1 0.29815900 0.19499600 0.17990400 1 O O23 1 0.70184100 0.80500400 0.67990400 1 " 29927,mp-29927,False,0.012116298095238065,-2.4732244702380948,2000,"# generated using pymatgen data_Pb7(BrF6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.50597008 _cell_length_b 10.50597008 _cell_length_c 4.05551000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000048 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb7(BrF6)2 _chemical_formula_sum 'Pb7 Br2 F12' _cell_volume 387.65770935 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.58853800 0.68824800 0.00000000 1 Pb Pb1 1 0.71352300 0.10646900 0.50000000 1 Pb Pb2 1 0.89353100 0.60705400 0.50000000 1 Pb Pb3 1 0.39294600 0.28647700 0.50000000 1 Pb Pb4 1 0.09971000 0.41146200 0.00000000 1 Pb Pb5 1 0.31175200 0.90029000 0.00000000 1 Pb Pb6 1 0.00000000 0.00000000 0.00000000 1 Br Br7 1 0.66666700 0.33333300 0.00000000 1 Br Br8 1 0.33333300 0.66666700 0.50000000 1 F F9 1 0.42567300 0.03949600 0.50000000 1 F F10 1 0.61382300 0.57432700 0.50000000 1 F F11 1 0.96050400 0.38617700 0.50000000 1 F F12 1 0.12893100 0.20639500 0.50000000 1 F F13 1 0.07746400 0.87106900 0.50000000 1 F F14 1 0.79360500 0.92253600 0.50000000 1 F F15 1 0.56774400 0.95084300 0.00000000 1 F F16 1 0.04915700 0.61690100 0.00000000 1 F F17 1 0.38309900 0.43225600 0.00000000 1 F F18 1 0.27490200 0.11430700 0.00000000 1 F F19 1 0.83940500 0.72509800 0.00000000 1 F F20 1 0.88569300 0.16059500 0.00000000 1 " 29924,mp-29924,False,0.0,-2.0803910902500014,2000,"# generated using pymatgen data_Nb3Cl5O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78745900 _cell_length_b 8.19295200 _cell_length_c 14.85800600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Cl5O2 _chemical_formula_sum 'Nb12 Cl20 O8' _cell_volume 826.24369623 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.71104500 0.73970000 0.26027000 1 Nb Nb1 1 0.71104500 0.26030000 0.73973000 1 Nb Nb2 1 0.78895500 0.23970000 0.23973000 1 Nb Nb3 1 0.78895500 0.76030000 0.76027000 1 Nb Nb4 1 0.28895500 0.26030000 0.73973000 1 Nb Nb5 1 0.28895500 0.73970000 0.26027000 1 Nb Nb6 1 0.21104500 0.76030000 0.76027000 1 Nb Nb7 1 0.21104500 0.23970000 0.23973000 1 Nb Nb8 1 0.50000000 0.47305500 0.63562200 1 Nb Nb9 1 0.50000000 0.52694500 0.36437800 1 Nb Nb10 1 0.00000000 0.97305500 0.86437800 1 Nb Nb11 1 0.00000000 0.02694500 0.13562200 1 Cl Cl12 1 0.50000000 0.17394800 0.61314100 1 Cl Cl13 1 0.50000000 0.82605200 0.38685900 1 Cl Cl14 1 0.00000000 0.67394800 0.88685900 1 Cl Cl15 1 0.00000000 0.32605200 0.11314100 1 Cl Cl16 1 0.23697700 0.00000000 0.00000000 1 Cl Cl17 1 0.26302300 0.50000000 0.50000000 1 Cl Cl18 1 0.76302300 0.00000000 0.00000000 1 Cl Cl19 1 0.73697700 0.50000000 0.50000000 1 Cl Cl20 1 0.00000000 0.20966600 0.37114400 1 Cl Cl21 1 0.00000000 0.79033400 0.62885600 1 Cl Cl22 1 0.50000000 0.70966600 0.12885600 1 Cl Cl23 1 0.50000000 0.29033400 0.87114400 1 Cl Cl24 1 0.50000000 0.20668800 0.35697700 1 Cl Cl25 1 0.50000000 0.79331200 0.64302300 1 Cl Cl26 1 0.00000000 0.70668800 0.14302300 1 Cl Cl27 1 0.00000000 0.29331200 0.85697700 1 Cl Cl28 1 0.50000000 0.27417200 0.13113100 1 Cl Cl29 1 0.50000000 0.72582800 0.86886900 1 Cl Cl30 1 0.00000000 0.77417200 0.36886900 1 Cl Cl31 1 0.00000000 0.22582800 0.63113100 1 O O32 1 0.72113100 0.49078600 0.27402500 1 O O33 1 0.72113100 0.50921400 0.72597500 1 O O34 1 0.77886900 0.99078600 0.22597500 1 O O35 1 0.77886900 0.00921400 0.77402500 1 O O36 1 0.27886900 0.50921400 0.72597500 1 O O37 1 0.27886900 0.49078600 0.27402500 1 O O38 1 0.22113100 0.00921400 0.77402500 1 O O39 1 0.22113100 0.99078600 0.22597500 1 " 29920,mp-29920,False,0.0,-0.8579938572500001,2000,"# generated using pymatgen data_Rb5Au3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79539000 _cell_length_b 7.52879800 _cell_length_c 14.58215500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb5Au3O2 _chemical_formula_sum 'Rb10 Au6 O4' _cell_volume 636.25326260 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.17126300 0.89687200 1 Rb Rb1 1 0.50000000 0.82873700 0.10312800 1 Rb Rb2 1 0.00000000 0.00000000 0.50000000 1 Rb Rb3 1 0.00000000 0.50000000 0.00000000 1 Rb Rb4 1 0.00000000 0.11406100 0.23544000 1 Rb Rb5 1 0.00000000 0.88593900 0.76456000 1 Rb Rb6 1 0.00000000 0.61406100 0.26456000 1 Rb Rb7 1 0.00000000 0.38593900 0.73544000 1 Rb Rb8 1 0.50000000 0.32873700 0.39687200 1 Rb Rb9 1 0.50000000 0.67126300 0.60312800 1 Au Au10 1 0.50000000 0.14752700 0.64443000 1 Au Au11 1 0.50000000 0.85247300 0.35557000 1 Au Au12 1 0.50000000 0.64752700 0.85557000 1 Au Au13 1 0.50000000 0.35247300 0.14443000 1 Au Au14 1 0.00000000 0.50000000 0.50000000 1 Au Au15 1 0.00000000 0.00000000 0.00000000 1 O O16 1 0.00000000 0.17298800 0.89151700 1 O O17 1 0.00000000 0.82701200 0.10848300 1 O O18 1 0.00000000 0.67298800 0.60848300 1 O O19 1 0.00000000 0.32701200 0.39151700 1 " 29917,mp-29917,False,0.022353048876806447,-1.9906126050000004,2000,"# generated using pymatgen data_Ca5(CuO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46574500 _cell_length_b 5.47217400 _cell_length_c 17.03439788 _cell_angle_alpha 75.02855409 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5(CuO2)6 _chemical_formula_sum 'Ca10 Cu12 O24' _cell_volume 582.24661479 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.24924000 0.50472100 0.54802700 1 Ca Ca1 1 0.24924000 0.49527900 0.95197300 1 Ca Ca2 1 0.75076000 0.49527900 0.45197300 1 Ca Ca3 1 0.75076000 0.50472100 0.04802700 1 Ca Ca4 1 0.25429500 0.50926800 0.14526900 1 Ca Ca5 1 0.25429500 0.49073200 0.35473100 1 Ca Ca6 1 0.74570500 0.49073200 0.85473100 1 Ca Ca7 1 0.74570500 0.50926800 0.64526900 1 Ca Ca8 1 0.24385500 0.50000000 0.75000000 1 Ca Ca9 1 0.75614500 0.50000000 0.25000000 1 Cu Cu10 1 0.00000000 0.00000000 0.00000000 1 Cu Cu11 1 0.00000000 0.00000000 0.50000000 1 Cu Cu12 1 0.98646500 0.99510700 0.83450000 1 Cu Cu13 1 0.98646500 0.00489300 0.66550000 1 Cu Cu14 1 0.01353500 0.00489300 0.16550000 1 Cu Cu15 1 0.01353500 0.99510700 0.33450000 1 Cu Cu16 1 0.48919300 0.99439200 0.91804500 1 Cu Cu17 1 0.48919300 0.00560800 0.58195500 1 Cu Cu18 1 0.51080700 0.00560800 0.08195500 1 Cu Cu19 1 0.51080700 0.99439200 0.41804500 1 Cu Cu20 1 0.48653800 0.00000000 0.75000000 1 Cu Cu21 1 0.51346200 0.00000000 0.25000000 1 O O22 1 0.04040800 0.76040500 0.60675200 1 O O23 1 0.04040800 0.23959500 0.89324800 1 O O24 1 0.95959200 0.23959500 0.39324800 1 O O25 1 0.95959200 0.76040500 0.10675200 1 O O26 1 0.94477600 0.74734600 0.93550400 1 O O27 1 0.94477600 0.25265400 0.56449600 1 O O28 1 0.05522400 0.25265400 0.06449600 1 O O29 1 0.05522400 0.74734600 0.43550400 1 O O30 1 0.97559400 0.76230200 0.76843700 1 O O31 1 0.97559400 0.23769800 0.73156300 1 O O32 1 0.02440600 0.23769800 0.23156300 1 O O33 1 0.02440600 0.76230200 0.26843700 1 O O34 1 0.55732700 0.24872600 0.97741500 1 O O35 1 0.55732700 0.75127400 0.52258500 1 O O36 1 0.44267300 0.75127400 0.02258500 1 O O37 1 0.44267300 0.24872600 0.47741500 1 O O38 1 0.45496300 0.24771600 0.65047300 1 O O39 1 0.45496300 0.75228400 0.84952700 1 O O40 1 0.54503700 0.75228400 0.34952700 1 O O41 1 0.54503700 0.24771600 0.15047300 1 O O42 1 0.50686800 0.23317800 0.81256400 1 O O43 1 0.50686800 0.76682200 0.68743600 1 O O44 1 0.49313200 0.76682200 0.18743600 1 O O45 1 0.49313200 0.23317800 0.31256400 1 " 551101,mp-551101,False,0.0,-2.329558549375,2000,"# generated using pymatgen data_HoBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93736900 _cell_length_b 3.93736900 _cell_length_c 9.68703700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoBi2IO4 _chemical_formula_sum 'Ho1 Bi2 I1 O4' _cell_volume 150.17692026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.25646200 1 Bi Bi2 1 0.50000000 0.50000000 0.74353800 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.14152400 1 O O5 1 0.50000000 0.00000000 0.85847600 1 O O6 1 0.00000000 0.50000000 0.85847600 1 O O7 1 0.50000000 0.00000000 0.14152400 1 " 29912,mp-29912,False,0.0,-0.48475255808593776,2000,"# generated using pymatgen data_Sb2MoSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57705100 _cell_length_b 6.66960600 _cell_length_c 18.75258009 _cell_angle_alpha 85.70729708 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2MoSe _chemical_formula_sum 'Sb16 Mo8 Se8' _cell_volume 820.29935139 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.40191400 0.19946900 0.27407400 1 Sb Sb1 1 0.90191400 0.80053100 0.22592600 1 Sb Sb2 1 0.59808600 0.80053100 0.72592600 1 Sb Sb3 1 0.09808600 0.19946900 0.77407400 1 Sb Sb4 1 0.84890500 0.20037300 0.27367500 1 Sb Sb5 1 0.34890500 0.79962700 0.22632500 1 Sb Sb6 1 0.15109500 0.79962700 0.72632500 1 Sb Sb7 1 0.65109500 0.20037300 0.77367500 1 Sb Sb8 1 0.37542200 0.07427300 0.42618800 1 Sb Sb9 1 0.87542200 0.92572700 0.07381200 1 Sb Sb10 1 0.62457800 0.92572700 0.57381200 1 Sb Sb11 1 0.12457800 0.07427300 0.92618800 1 Sb Sb12 1 0.87456000 0.07437600 0.42589300 1 Sb Sb13 1 0.37456000 0.92562400 0.07410700 1 Sb Sb14 1 0.12544000 0.92562400 0.57410700 1 Sb Sb15 1 0.62544000 0.07437600 0.92589300 1 Mo Mo16 1 0.87563200 0.67420600 0.49484200 1 Mo Mo17 1 0.37563200 0.32579400 0.00515800 1 Mo Mo18 1 0.12436800 0.32579400 0.50515800 1 Mo Mo19 1 0.62436800 0.67420600 0.99484200 1 Mo Mo20 1 0.62511200 0.32563700 0.50532000 1 Mo Mo21 1 0.12511200 0.67436300 0.99468000 1 Mo Mo22 1 0.37488800 0.67436300 0.49468000 1 Mo Mo23 1 0.87488800 0.32563700 0.00532000 1 Se Se24 1 0.87477900 0.41246900 0.59949600 1 Se Se25 1 0.37477900 0.58753100 0.90050400 1 Se Se26 1 0.12522100 0.58753100 0.40050400 1 Se Se27 1 0.62522100 0.41246900 0.09949600 1 Se Se28 1 0.62554900 0.58787400 0.40067300 1 Se Se29 1 0.12554900 0.41212600 0.09932700 1 Se Se30 1 0.37445100 0.41212600 0.59932700 1 Se Se31 1 0.87445100 0.58787400 0.90067300 1 " 545529,mp-545529,False,0.0,-2.4068144975,2000,"# generated using pymatgen data_NdBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96028300 _cell_length_b 3.96028300 _cell_length_c 9.16851900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBi2ClO4 _chemical_formula_sum 'Nd1 Bi2 Cl1 O4' _cell_volume 143.79759824 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.71940000 1 Bi Bi2 1 0.50000000 0.50000000 0.28060000 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.83929600 1 O O5 1 0.00000000 0.50000000 0.16070400 1 O O6 1 0.50000000 0.00000000 0.16070400 1 O O7 1 0.50000000 0.00000000 0.83929600 1 " 29904,mp-29904,False,0.0,-1.7231637331250005,2000,"# generated using pymatgen data_SbXe2F9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62127035 _cell_length_b 8.62127035 _cell_length_c 10.34177645 _cell_angle_alpha 55.44475267 _cell_angle_beta 55.44475267 _cell_angle_gamma 58.02688845 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbXe2F9 _chemical_formula_sum 'Sb2 Xe4 F18' _cell_volume 496.30213723 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.96758800 0.22349400 0.80640200 1 Sb Sb1 1 0.22349400 0.96758800 0.30640200 1 Xe Xe2 1 0.51257700 0.33047500 0.33561700 1 Xe Xe3 1 0.33047500 0.51257700 0.83561700 1 Xe Xe4 1 0.69598300 0.89276000 0.75317200 1 Xe Xe5 1 0.89276000 0.69598300 0.25317200 1 F F6 1 0.79012500 0.10200500 0.86616000 1 F F7 1 0.10200500 0.79012500 0.36616000 1 F F8 1 0.76491600 0.47599300 0.77173800 1 F F9 1 0.47599300 0.76491600 0.27173800 1 F F10 1 0.06640100 0.27035900 0.57197200 1 F F11 1 0.27035900 0.06640100 0.07197200 1 F F12 1 0.69223000 0.83153700 0.41749800 1 F F13 1 0.83153700 0.69223000 0.91749800 1 F F14 1 0.10522200 0.52600800 0.08698500 1 F F15 1 0.52600800 0.10522200 0.58698500 1 F F16 1 0.53508200 0.46728200 0.62003200 1 F F17 1 0.46728200 0.53508200 0.12003200 1 F F18 1 0.34786000 0.14142100 0.24675700 1 F F19 1 0.14142100 0.34786000 0.74675700 1 F F20 1 0.17779900 0.86563400 0.54160600 1 F F21 1 0.86563400 0.17779900 0.04160600 1 F F22 1 0.96679500 0.16365400 0.34626200 1 F F23 1 0.16365400 0.96679500 0.84626200 1 " 29903,mp-29903,False,0.0,-2.4176504754761905,2000,"# generated using pymatgen data_TlTeF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95224300 _cell_length_b 6.28077500 _cell_length_c 17.12731100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlTeF5 _chemical_formula_sum 'Tl4 Te4 F20' _cell_volume 532.72658015 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.32229700 0.75000000 0.56563200 1 Tl Tl1 1 0.82229700 0.25000000 0.93436800 1 Tl Tl2 1 0.67770300 0.25000000 0.43436800 1 Tl Tl3 1 0.17770300 0.75000000 0.06563200 1 Te Te4 1 0.04456700 0.75000000 0.33607200 1 Te Te5 1 0.54456700 0.25000000 0.16392800 1 Te Te6 1 0.95543300 0.25000000 0.66392800 1 Te Te7 1 0.45543300 0.75000000 0.83607200 1 F F8 1 0.21928200 0.47290600 0.69850000 1 F F9 1 0.71928200 0.52709400 0.80150000 1 F F10 1 0.78071800 0.97290600 0.30150000 1 F F11 1 0.28071800 0.02709400 0.19850000 1 F F12 1 0.78071800 0.52709400 0.30150000 1 F F13 1 0.28071800 0.47290600 0.19850000 1 F F14 1 0.21928200 0.02709400 0.69850000 1 F F15 1 0.71928200 0.97290600 0.80150000 1 F F16 1 0.69626600 0.75000000 0.92503500 1 F F17 1 0.19626600 0.25000000 0.57496500 1 F F18 1 0.30373400 0.25000000 0.07496500 1 F F19 1 0.80373400 0.75000000 0.42503500 1 F F20 1 0.28184900 0.97632800 0.90420000 1 F F21 1 0.78184900 0.02367200 0.59580000 1 F F22 1 0.71815100 0.47632800 0.09580000 1 F F23 1 0.21815100 0.52367200 0.40420000 1 F F24 1 0.71815100 0.02367200 0.09580000 1 F F25 1 0.21815100 0.97632800 0.40420000 1 F F26 1 0.28184900 0.52367200 0.90420000 1 F F27 1 0.78184900 0.47632800 0.59580000 1 " 29901,mp-29901,False,0.0,-0.8756038861111111,2000,"# generated using pymatgen data_Rb2Cd3Te4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.79493031 _cell_length_b 10.79493031 _cell_length_c 13.22769839 _cell_angle_alpha 72.47418142 _cell_angle_beta 72.47418142 _cell_angle_gamma 93.16695908 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Cd3Te4 _chemical_formula_sum 'Rb8 Cd12 Te16' _cell_volume 1383.48270833 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Rb Rb1 1 0.75169500 0.75534500 0.36294800 1 Rb Rb2 1 0.75534500 0.75169500 0.86294800 1 Rb Rb3 1 0.24830500 0.24465500 0.63705200 1 Rb Rb4 1 0.49783700 0.50216300 0.25000000 1 Rb Rb5 1 0.50216300 0.49783700 0.75000000 1 Rb Rb6 1 0.00000000 0.00000000 0.50000000 1 Rb Rb7 1 0.24465500 0.24830500 0.13705200 1 Cd Cd8 1 0.40789900 0.88838600 0.80126300 1 Cd Cd9 1 0.12462800 0.64859200 0.41044600 1 Cd Cd10 1 0.87537200 0.35140800 0.58955400 1 Cd Cd11 1 0.64859200 0.12462800 0.91044600 1 Cd Cd12 1 0.11161400 0.59210100 0.69873700 1 Cd Cd13 1 0.59210100 0.11161400 0.19873700 1 Cd Cd14 1 0.88838600 0.40789900 0.30126300 1 Cd Cd15 1 0.37858500 0.85895300 0.54350800 1 Cd Cd16 1 0.14104700 0.62141500 0.95649200 1 Cd Cd17 1 0.62141500 0.14104700 0.45649200 1 Cd Cd18 1 0.85895300 0.37858500 0.04350800 1 Cd Cd19 1 0.35140800 0.87537200 0.08955400 1 Te Te20 1 0.34211100 0.61993400 0.50214600 1 Te Te21 1 0.38006600 0.65788900 0.99785400 1 Te Te22 1 0.65788900 0.38006600 0.49785400 1 Te Te23 1 0.61993400 0.34211100 0.00214600 1 Te Te24 1 0.84283800 0.15716200 0.25000000 1 Te Te25 1 0.15716200 0.84283800 0.75000000 1 Te Te26 1 0.11704600 0.88295400 0.25000000 1 Te Te27 1 0.88295400 0.11704600 0.75000000 1 Te Te28 1 0.39347900 0.10587200 0.87927700 1 Te Te29 1 0.60652100 0.89412800 0.12072300 1 Te Te30 1 0.10587200 0.39347900 0.37927700 1 Te Te31 1 0.61469900 0.88478600 0.60750000 1 Te Te32 1 0.11521400 0.38530100 0.89250000 1 Te Te33 1 0.38530100 0.11521400 0.39250000 1 Te Te34 1 0.88478600 0.61469900 0.10750000 1 Te Te35 1 0.89412800 0.60652100 0.62072300 1 " 29900,mp-29900,False,0.039363034166665756,-0.16395234833333325,2000,"# generated using pymatgen data_NiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17940935 _cell_length_b 6.17940935 _cell_length_c 5.80088300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 123.97750445 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiGe2 _chemical_formula_sum 'Ni4 Ge8' _cell_volume 183.68648997 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.88449100 0.11550900 0.00000000 1 Ni Ni1 1 0.61550900 0.38449100 0.50000000 1 Ni Ni2 1 0.11550900 0.88449100 0.00000000 1 Ni Ni3 1 0.38449100 0.61550900 0.50000000 1 Ge Ge4 1 0.84567000 0.84567000 0.65666900 1 Ge Ge5 1 0.65433000 0.65433000 0.15666900 1 Ge Ge6 1 0.34567000 0.34567000 0.84333100 1 Ge Ge7 1 0.15433000 0.15433000 0.34333100 1 Ge Ge8 1 0.50231200 0.00231200 0.75000000 1 Ge Ge9 1 0.99768800 0.49768800 0.25000000 1 Ge Ge10 1 0.49768800 0.99768800 0.25000000 1 Ge Ge11 1 0.00231200 0.50231200 0.75000000 1 " 29896,mp-29896,False,0.0,-0.5043695815476192,2000,"# generated using pymatgen data_Y2B3C2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07624610 _cell_length_b 7.07624610 _cell_length_c 3.65218500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 152.23212488 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2B3C2 _chemical_formula_sum 'Y2 B3 C2' _cell_volume 85.20058348 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.36372700 0.63627300 0.50000000 1 Y Y1 1 0.63627300 0.36372700 0.50000000 1 B B2 1 0.21727500 0.78272500 0.00000000 1 B B3 1 0.00000000 0.00000000 0.00000000 1 B B4 1 0.78272500 0.21727500 0.00000000 1 C C5 1 0.10495600 0.89504400 0.00000000 1 C C6 1 0.89504400 0.10495600 0.00000000 1 " 29894,mp-29894,False,0.0,-1.450482718571429,2000,"# generated using pymatgen data_Hg2WO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44288544 _cell_length_b 7.44288544 _cell_length_c 5.06804819 _cell_angle_alpha 75.36244985 _cell_angle_beta 75.36244985 _cell_angle_gamma 106.35305872 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2WO4 _chemical_formula_sum 'Hg4 W2 O8' _cell_volume 244.27853611 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.47175200 0.24284200 0.47595500 1 Hg Hg1 1 0.75715800 0.52824800 0.02404500 1 Hg Hg2 1 0.52824800 0.75715800 0.52404500 1 Hg Hg3 1 0.24284200 0.47175200 0.97595500 1 W W4 1 0.09384500 0.90615500 0.25000000 1 W W5 1 0.90615500 0.09384500 0.75000000 1 O O6 1 0.33314100 0.95229800 0.29696300 1 O O7 1 0.04770200 0.66685900 0.20303700 1 O O8 1 0.66685900 0.04770200 0.70303700 1 O O9 1 0.95229800 0.33314100 0.79696300 1 O O10 1 0.18046800 0.08494300 0.84701700 1 O O11 1 0.91505700 0.81953200 0.65298300 1 O O12 1 0.08494300 0.18046800 0.34701700 1 O O13 1 0.81953200 0.91505700 0.15298300 1 " 29893,mp-29893,False,0.0,-1.3545482953571428,2000,"# generated using pymatgen data_Hg2MoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.43828800 _cell_length_b 5.28948500 _cell_length_c 11.19714502 _cell_angle_alpha 80.71170488 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2MoO4 _chemical_formula_sum 'Hg8 Mo4 O16' _cell_volume 551.67346932 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.87189900 0.33530300 0.93646200 1 Hg Hg1 1 0.37189900 0.66469700 0.56353800 1 Hg Hg2 1 0.12810100 0.66469700 0.06353800 1 Hg Hg3 1 0.62810100 0.33530300 0.43646200 1 Hg Hg4 1 0.79358600 0.55085500 0.57646600 1 Hg Hg5 1 0.29358600 0.44914500 0.92353400 1 Hg Hg6 1 0.20641400 0.44914500 0.42353400 1 Hg Hg7 1 0.70641400 0.55085500 0.07646600 1 Mo Mo8 1 0.03736700 0.96855800 0.71659000 1 Mo Mo9 1 0.53736700 0.03144200 0.78341000 1 Mo Mo10 1 0.96263300 0.03144200 0.28341000 1 Mo Mo11 1 0.46263300 0.96855800 0.21659000 1 O O12 1 0.90683300 0.71116200 0.71647900 1 O O13 1 0.40683300 0.28883800 0.78352100 1 O O14 1 0.09316700 0.28883800 0.28352100 1 O O15 1 0.59316700 0.71116200 0.21647900 1 O O16 1 0.51352200 0.78769800 0.91014800 1 O O17 1 0.01352200 0.21230200 0.58985200 1 O O18 1 0.48647800 0.21230200 0.08985200 1 O O19 1 0.98647800 0.78769800 0.41014800 1 O O20 1 0.20968100 0.83596000 0.71057700 1 O O21 1 0.70968100 0.16404000 0.78942300 1 O O22 1 0.79031900 0.16404000 0.28942300 1 O O23 1 0.29031900 0.83596000 0.21057700 1 O O24 1 0.97159300 0.89882400 0.14233300 1 O O25 1 0.47159300 0.10117600 0.35766700 1 O O26 1 0.02840700 0.10117600 0.85766700 1 O O27 1 0.52840700 0.89882400 0.64233300 1 " 29892,mp-29892,False,0.0,-1.9601458102777773,2000,"# generated using pymatgen data_LiSb3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78437500 _cell_length_b 5.70544400 _cell_length_c 10.45115081 _cell_angle_alpha 83.62096618 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSb3O8 _chemical_formula_sum 'Li2 Sb6 O16' _cell_volume 283.51859192 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.50000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 0.50000000 0.50000000 0.00000000 1 Sb Sb3 1 0.00000000 0.50000000 0.50000000 1 Sb Sb4 1 0.97692900 0.76312300 0.75118900 1 Sb Sb5 1 0.47692900 0.23687700 0.74881100 1 Sb Sb6 1 0.02307100 0.23687700 0.24881100 1 Sb Sb7 1 0.52307100 0.76312300 0.25118900 1 O O8 1 0.33057800 0.76365600 0.08207800 1 O O9 1 0.83057800 0.23634400 0.41792200 1 O O10 1 0.66942200 0.23634400 0.91792200 1 O O11 1 0.16942200 0.76365600 0.58207800 1 O O12 1 0.21980200 0.51979000 0.32680400 1 O O13 1 0.71980200 0.48021000 0.17319600 1 O O14 1 0.78019800 0.48021000 0.67319600 1 O O15 1 0.28019800 0.51979000 0.82680400 1 O O16 1 0.70829000 0.72055300 0.42042000 1 O O17 1 0.20829000 0.27944700 0.07958000 1 O O18 1 0.29171000 0.27944700 0.57958000 1 O O19 1 0.79171000 0.72055300 0.92042000 1 O O20 1 0.19126700 0.01129800 0.82464000 1 O O21 1 0.69126700 0.98870200 0.67536000 1 O O22 1 0.80873300 0.98870200 0.17536000 1 O O23 1 0.30873300 0.01129800 0.32464000 1 " 669377,mp-669377,False,0.00415725312500026,-1.1447180265624999,2000,"# generated using pymatgen data_Ba2CaWN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.87968981 _cell_length_b 10.56941814 _cell_length_c 8.16401349 _cell_angle_alpha 69.65656209 _cell_angle_beta 65.62808296 _cell_angle_gamma 44.71535495 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CaWN4 _chemical_formula_sum 'Ba8 Ca4 W4 N16' _cell_volume 599.48922739 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.56986900 0.93013100 0.93013100 1 Ba Ba1 1 0.93013100 0.56986900 0.56986900 1 Ba Ba2 1 0.31986900 0.68013100 0.68013100 1 Ba Ba3 1 0.11149400 0.11149400 0.88850600 1 Ba Ba4 1 0.13850600 0.13850600 0.36149400 1 Ba Ba5 1 0.36149400 0.36149400 0.13850600 1 Ba Ba6 1 0.68013100 0.31986900 0.31986900 1 Ba Ba7 1 0.88850600 0.88850600 0.11149400 1 Ca Ca8 1 0.33838900 0.33838900 0.66161100 1 Ca Ca9 1 0.91161100 0.91161100 0.58838900 1 Ca Ca10 1 0.66161100 0.66161100 0.33838900 1 Ca Ca11 1 0.58838900 0.58838900 0.91161100 1 W W12 1 0.49267000 0.00733000 0.49267000 1 W W13 1 0.00733000 0.49267000 0.00733000 1 W W14 1 0.75733000 0.24267000 0.75733000 1 W W15 1 0.24267000 0.75733000 0.24267000 1 N N16 1 0.01075400 0.65885800 0.82243700 1 N N17 1 0.70112300 0.28280900 0.99660500 1 N N18 1 0.65885800 0.01075400 0.50795100 1 N N19 1 0.50795100 0.82243700 0.65885800 1 N N20 1 0.23924600 0.59114200 0.42756300 1 N N21 1 0.74204900 0.42756300 0.59114200 1 N N22 1 0.99660500 0.01946300 0.70112300 1 N N23 1 0.54887700 0.96719100 0.25339500 1 N N24 1 0.42756300 0.74204900 0.23924600 1 N N25 1 0.96719100 0.54887700 0.23053700 1 N N26 1 0.28280900 0.70112300 0.01946300 1 N N27 1 0.82243700 0.50795100 0.01075400 1 N N28 1 0.23053700 0.25339500 0.96719100 1 N N29 1 0.59114200 0.23924600 0.74204900 1 N N30 1 0.25339500 0.23053700 0.54887700 1 N N31 1 0.01946300 0.99660500 0.28280900 1 " 669384,mp-669384,False,0.01685835713541728,-0.2997704104633616,2000,"# generated using pymatgen data_Cs2NaCo(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68256300 _cell_length_b 7.58328800 _cell_length_c 13.23972853 _cell_angle_alpha 55.04211729 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaCo(CN)6 _chemical_formula_sum 'Cs4 Na2 Co2 C12 N12' _cell_volume 632.16528366 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.46449800 0.24234100 0.75003500 1 Cs Cs1 1 0.53550200 0.75765900 0.24996500 1 Cs Cs2 1 0.96449800 0.75765900 0.74996500 1 Cs Cs3 1 0.03550200 0.24234100 0.25003500 1 Na Na4 1 0.50000000 0.50000000 0.00000000 1 Na Na5 1 0.00000000 0.50000000 0.50000000 1 Co Co6 1 0.50000000 0.00000000 0.50000000 1 Co Co7 1 0.00000000 0.00000000 0.00000000 1 C C8 1 0.00584500 0.20949900 0.82895700 1 C C9 1 0.19883400 0.12089200 0.02066200 1 C C10 1 0.49415500 0.20949900 0.32895700 1 C C11 1 0.69883400 0.87910800 0.47933800 1 C C12 1 0.50584500 0.79050100 0.67104300 1 C C13 1 0.85863100 0.18371700 0.01686400 1 C C14 1 0.30116600 0.12089200 0.52066200 1 C C15 1 0.99415500 0.79050100 0.17104300 1 C C16 1 0.14136900 0.81628300 0.98313600 1 C C17 1 0.80116600 0.87910800 0.97933800 1 C C18 1 0.64136900 0.18371700 0.51686400 1 C C19 1 0.35863100 0.81628300 0.48313600 1 N N20 1 0.67602700 0.80543800 0.96520500 1 N N21 1 0.48803100 0.34200200 0.22208800 1 N N22 1 0.27096600 0.70088200 0.47192900 1 N N23 1 0.77096600 0.29911800 0.02807100 1 N N24 1 0.72903400 0.29911800 0.52807100 1 N N25 1 0.17602700 0.19456200 0.53479500 1 N N26 1 0.51196900 0.65799800 0.77791200 1 N N27 1 0.01196900 0.34200200 0.72208800 1 N N28 1 0.32397300 0.19456200 0.03479500 1 N N29 1 0.22903400 0.70088200 0.97192900 1 N N30 1 0.82397300 0.80543800 0.46520500 1 N N31 1 0.98803100 0.65799800 0.27791200 1 " 669388,mp-669388,False,0.006305719249988684,-2.799875060437499,2000,"# generated using pymatgen data_Gd2Se2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97490800 _cell_length_b 7.10299500 _cell_length_c 16.26515100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Se2O _chemical_formula_sum 'Gd8 Se8 O4' _cell_volume 459.22623387 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.25000000 0.69810700 0.03842600 1 Gd Gd1 1 0.75000000 0.74069900 0.83868300 1 Gd Gd2 1 0.25000000 0.24069900 0.66131700 1 Gd Gd3 1 0.25000000 0.25930100 0.16131700 1 Gd Gd4 1 0.25000000 0.80189300 0.53842600 1 Gd Gd5 1 0.75000000 0.75930100 0.33868300 1 Gd Gd6 1 0.75000000 0.30189300 0.96157400 1 Gd Gd7 1 0.75000000 0.19810700 0.46157400 1 Se Se8 1 0.75000000 0.55173600 0.17992400 1 Se Se9 1 0.75000000 0.49015500 0.59990300 1 Se Se10 1 0.25000000 0.44826400 0.82007600 1 Se Se11 1 0.75000000 0.00984500 0.09990300 1 Se Se12 1 0.25000000 0.05173600 0.32007600 1 Se Se13 1 0.25000000 0.99015500 0.90009700 1 Se Se14 1 0.75000000 0.94826400 0.67992400 1 Se Se15 1 0.25000000 0.50984500 0.40009700 1 O O16 1 0.25000000 0.12849400 0.53074200 1 O O17 1 0.75000000 0.87150600 0.46925800 1 O O18 1 0.75000000 0.62849400 0.96925800 1 O O19 1 0.25000000 0.37150600 0.03074200 1 " 669402,mp-669402,False,0.0,-0.7926017105,2000,"# generated using pymatgen data_Lu2Si5Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.67770300 _cell_length_b 10.67770300 _cell_length_c 5.56071600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2Si5Ru3 _chemical_formula_sum 'Lu8 Si20 Ru12' _cell_volume 633.99581149 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.92931100 0.23654700 0.00000000 1 Lu Lu1 1 0.73654700 0.42931100 0.50000000 1 Lu Lu2 1 0.76345300 0.92931100 0.00000000 1 Lu Lu3 1 0.42931100 0.26345300 0.50000000 1 Lu Lu4 1 0.23654700 0.07068900 0.00000000 1 Lu Lu5 1 0.57068900 0.73654700 0.50000000 1 Lu Lu6 1 0.26345300 0.57068900 0.50000000 1 Lu Lu7 1 0.07068900 0.76345300 0.00000000 1 Si Si8 1 0.67464500 0.17464500 0.75000000 1 Si Si9 1 0.17464500 0.32535500 0.25000000 1 Si Si10 1 0.32535500 0.82535500 0.25000000 1 Si Si11 1 0.81921600 0.47392700 0.00000000 1 Si Si12 1 0.31921600 0.02607300 0.50000000 1 Si Si13 1 0.50000000 0.50000000 0.74355800 1 Si Si14 1 0.52607300 0.81921600 0.00000000 1 Si Si15 1 0.50000000 0.50000000 0.25644200 1 Si Si16 1 0.68078400 0.97392700 0.50000000 1 Si Si17 1 0.17464500 0.32535500 0.75000000 1 Si Si18 1 0.97392700 0.31921600 0.50000000 1 Si Si19 1 0.18078400 0.52607300 0.00000000 1 Si Si20 1 0.47392700 0.18078400 0.00000000 1 Si Si21 1 0.00000000 0.00000000 0.24355800 1 Si Si22 1 0.82535500 0.67464500 0.25000000 1 Si Si23 1 0.02607300 0.68078400 0.50000000 1 Si Si24 1 0.82535500 0.67464500 0.75000000 1 Si Si25 1 0.00000000 0.00000000 0.75644200 1 Si Si26 1 0.32535500 0.82535500 0.75000000 1 Si Si27 1 0.67464500 0.17464500 0.25000000 1 Ru Ru28 1 0.62515900 0.35595500 0.00000000 1 Ru Ru29 1 0.12515900 0.14404500 0.50000000 1 Ru Ru30 1 0.85595500 0.12515900 0.50000000 1 Ru Ru31 1 0.37484100 0.64404500 0.00000000 1 Ru Ru32 1 0.50000000 0.00000000 0.75000000 1 Ru Ru33 1 0.64404500 0.62515900 0.00000000 1 Ru Ru34 1 0.50000000 0.00000000 0.25000000 1 Ru Ru35 1 0.35595500 0.37484100 0.00000000 1 Ru Ru36 1 0.87484100 0.85595500 0.50000000 1 Ru Ru37 1 0.00000000 0.50000000 0.75000000 1 Ru Ru38 1 0.14404500 0.87484100 0.50000000 1 Ru Ru39 1 0.00000000 0.50000000 0.25000000 1 " 669415,mp-669415,False,0.0,-1.1275322400203807,2000,"# generated using pymatgen data_Ba3Bi6PbSe13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33408200 _cell_length_b 17.59451400 _cell_length_c 18.94102342 _cell_angle_alpha 89.36222912 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Bi6PbSe13 _chemical_formula_sum 'Ba6 Bi12 Pb2 Se26' _cell_volume 1444.27845970 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25223100 0.73381200 1 Ba Ba1 1 0.75000000 0.26671100 0.17592200 1 Ba Ba2 1 0.75000000 0.74776900 0.26618800 1 Ba Ba3 1 0.25000000 0.51755700 0.65581900 1 Ba Ba4 1 0.75000000 0.48244300 0.34418100 1 Ba Ba5 1 0.25000000 0.73328900 0.82407800 1 Bi Bi6 1 0.75000000 0.08120600 0.57729800 1 Bi Bi7 1 0.25000000 0.91879400 0.42270200 1 Bi Bi8 1 0.25000000 0.67316400 0.47503300 1 Bi Bi9 1 0.25000000 0.89693700 0.02288800 1 Bi Bi10 1 0.25000000 0.49005400 0.11806800 1 Bi Bi11 1 0.75000000 0.10306300 0.97711200 1 Bi Bi12 1 0.25000000 0.17171400 0.38168800 1 Bi Bi13 1 0.75000000 0.50994600 0.88193200 1 Bi Bi14 1 0.75000000 0.68797600 0.04257900 1 Bi Bi15 1 0.75000000 0.82828600 0.61831200 1 Bi Bi16 1 0.75000000 0.32683600 0.52496700 1 Bi Bi17 1 0.25000000 0.31202400 0.95742100 1 Pb Pb18 1 0.75000000 0.01324500 0.24857400 1 Pb Pb19 1 0.25000000 0.98675500 0.75142600 1 Se Se20 1 0.25000000 0.42632600 0.48777400 1 Se Se21 1 0.25000000 0.19546800 0.55468400 1 Se Se22 1 0.75000000 0.80453200 0.44531600 1 Se Se23 1 0.75000000 0.27589600 0.36327000 1 Se Se24 1 0.75000000 0.37453300 0.66424800 1 Se Se25 1 0.25000000 0.89195400 0.27888300 1 Se Se26 1 0.25000000 0.18913100 0.05567900 1 Se Se27 1 0.25000000 0.13768400 0.23977800 1 Se Se28 1 0.25000000 0.60418600 0.96547200 1 Se Se29 1 0.25000000 0.96085400 0.58779800 1 Se Se30 1 0.75000000 0.57367400 0.51222600 1 Se Se31 1 0.25000000 0.39483300 0.23386500 1 Se Se32 1 0.75000000 0.10804600 0.72111700 1 Se Se33 1 0.25000000 0.42153300 0.82688600 1 Se Se34 1 0.25000000 0.72410400 0.63673000 1 Se Se35 1 0.75000000 0.81086900 0.94432100 1 Se Se36 1 0.75000000 0.57846700 0.17311400 1 Se Se37 1 0.75000000 0.23535400 0.87730500 1 Se Se38 1 0.75000000 0.86231600 0.76022200 1 Se Se39 1 0.75000000 0.60516700 0.76613500 1 Se Se40 1 0.25000000 0.62546700 0.33575200 1 Se Se41 1 0.75000000 0.98174800 0.08925300 1 Se Se42 1 0.75000000 0.39581400 0.03452800 1 Se Se43 1 0.25000000 0.01825200 0.91074700 1 Se Se44 1 0.25000000 0.76464600 0.12269500 1 Se Se45 1 0.75000000 0.03914600 0.41220200 1 " 556378,mp-556378,False,0.0,-1.4669846470572914,2000,"# generated using pymatgen data_BiSeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.58327200 _cell_length_b 8.06065200 _cell_length_c 8.88410100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiSeClO3 _chemical_formula_sum 'Bi4 Se4 Cl4 O12' _cell_volume 471.43894724 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.96120600 0.80530200 0.82286500 1 Bi Bi1 1 0.46120600 0.69469800 0.17713500 1 Bi Bi2 1 0.53879400 0.19469800 0.32286500 1 Bi Bi3 1 0.03879400 0.30530200 0.67713500 1 Se Se4 1 0.85208300 0.91153800 0.44944600 1 Se Se5 1 0.35208300 0.58846200 0.55055400 1 Se Se6 1 0.14791700 0.41153800 0.05055400 1 Se Se7 1 0.64791700 0.08846200 0.94944600 1 Cl Cl8 1 0.75062000 0.48513400 0.34571500 1 Cl Cl9 1 0.24938000 0.98513400 0.15428500 1 Cl Cl10 1 0.74938000 0.51486600 0.84571500 1 Cl Cl11 1 0.25062000 0.01486600 0.65428500 1 O O12 1 0.12610000 0.60638500 0.65142100 1 O O13 1 0.16536200 0.62794600 0.03440700 1 O O14 1 0.26419300 0.65652600 0.37682500 1 O O15 1 0.62610000 0.89361500 0.34857900 1 O O16 1 0.76419300 0.84347400 0.62317500 1 O O17 1 0.33463800 0.37205400 0.53440700 1 O O18 1 0.73580700 0.15652600 0.12317500 1 O O19 1 0.83463800 0.12794600 0.46559300 1 O O20 1 0.66536200 0.87205400 0.96559300 1 O O21 1 0.87390000 0.10638500 0.84857900 1 O O22 1 0.37390000 0.39361500 0.15142100 1 O O23 1 0.23580700 0.34347400 0.87682500 1 " 29845,mp-29845,False,0.0,-1.5567416299195405,2000,"# generated using pymatgen data_CsHgCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.71152031 _cell_length_b 13.71152031 _cell_length_c 9.69073700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000149 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHgCl3 _chemical_formula_sum 'Cs9 Hg9 Cl27' _cell_volume 1577.82435301 _cell_formula_units_Z 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.55060800 0.44759700 0.13559600 1 Cs Cs1 1 0.89698900 0.44939200 0.46892900 1 Cs Cs2 1 0.55240300 0.10301100 0.80226200 1 Cs Cs3 1 0.23132800 0.44526200 0.82790600 1 Cs Cs4 1 0.21393400 0.76867200 0.16124000 1 Cs Cs5 1 0.55473800 0.78606600 0.49457300 1 Cs Cs6 1 0.22757900 0.11023000 0.47665300 1 Cs Cs7 1 0.88265100 0.77242100 0.80998700 1 Cs Cs8 1 0.88977000 0.11734900 0.14332000 1 Hg Hg9 1 0.22685300 0.11626900 0.97801200 1 Hg Hg10 1 0.88941600 0.77314700 0.31134500 1 Hg Hg11 1 0.88373100 0.11058400 0.64467800 1 Hg Hg12 1 0.55181000 0.44104800 0.65246100 1 Hg Hg13 1 0.88923800 0.44819000 0.98579400 1 Hg Hg14 1 0.55895200 0.11076200 0.31912700 1 Hg Hg15 1 0.21856900 0.43994300 0.30750700 1 Hg Hg16 1 0.22137400 0.78143100 0.64084100 1 Hg Hg17 1 0.56005700 0.77862600 0.97417400 1 Cl Cl18 1 0.22800000 0.28359700 0.13938800 1 Cl Cl19 1 0.05559700 0.77200000 0.47272100 1 Cl Cl20 1 0.71640300 0.94440300 0.80605400 1 Cl Cl21 1 0.04773700 0.44632700 0.16370500 1 Cl Cl22 1 0.39859000 0.95226300 0.49703900 1 Cl Cl23 1 0.55367300 0.60141000 0.83037200 1 Cl Cl24 1 0.39587700 0.25560900 0.79813300 1 Cl Cl25 1 0.85973200 0.60412300 0.13146600 1 Cl Cl26 1 0.74439100 0.14026800 0.46479900 1 Cl Cl27 1 0.07342500 0.08714000 0.82935700 1 Cl Cl28 1 0.01371500 0.92657500 0.16269000 1 Cl Cl29 1 0.91286000 0.98628500 0.49602300 1 Cl Cl30 1 0.34202100 0.07873300 0.13268700 1 Cl Cl31 1 0.73671200 0.65797900 0.46602000 1 Cl Cl32 1 0.92126700 0.26328800 0.79935400 1 Cl Cl33 1 0.42467900 0.44901500 0.48717700 1 Cl Cl34 1 0.02433500 0.57532100 0.82051100 1 Cl Cl35 1 0.55098500 0.97566500 0.15384400 1 Cl Cl36 1 0.39547100 0.76746000 0.86687600 1 Cl Cl37 1 0.23254000 0.62801100 0.53354300 1 Cl Cl38 1 0.37198900 0.60452900 0.20020900 1 Cl Cl39 1 0.68765400 0.79066900 0.15360700 1 Cl Cl40 1 0.20933100 0.89698500 0.82027300 1 Cl Cl41 1 0.10301500 0.31234600 0.48694000 1 Cl Cl42 1 0.55700500 0.27276200 0.41278500 1 Cl Cl43 1 0.72723800 0.28424200 0.07945200 1 Cl Cl44 1 0.71575800 0.44299500 0.74611900 1 " 29844,mp-29844,False,0.0,-2.1765682483333335,2000,"# generated using pymatgen data_Tb(AlCl4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.84032489 _cell_length_b 10.84032489 _cell_length_c 16.04380700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000545 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(AlCl4)3 _chemical_formula_sum 'Tb3 Al9 Cl36' _cell_volume 1632.76105854 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.32409900 0.16204900 0.00000000 1 Tb Tb1 1 0.83795100 0.67590100 0.66666700 1 Tb Tb2 1 0.83795100 0.16204900 0.33333300 1 Al Al3 1 0.06520500 0.93479500 0.83333300 1 Al Al4 1 0.46176200 0.43001800 0.60347200 1 Al Al5 1 0.56998200 0.03174400 0.93680600 1 Al Al6 1 0.96825600 0.53823800 0.27013900 1 Al Al7 1 0.06520500 0.13040900 0.16666700 1 Al Al8 1 0.86959100 0.93479500 0.50000000 1 Al Al9 1 0.46176200 0.03174400 0.39652800 1 Al Al10 1 0.96825600 0.43001800 0.72986100 1 Al Al11 1 0.56998200 0.53823800 0.06319400 1 Cl Cl12 1 0.34191800 0.50828700 0.54440000 1 Cl Cl13 1 0.16636900 0.65808200 0.21106700 1 Cl Cl14 1 0.49171300 0.83363100 0.87773300 1 Cl Cl15 1 0.12444400 0.25766800 0.27925700 1 Cl Cl16 1 0.74233200 0.86677600 0.61259100 1 Cl Cl17 1 0.13322400 0.87555600 0.94592400 1 Cl Cl18 1 0.74233200 0.87555600 0.38740900 1 Cl Cl19 1 0.13322400 0.25766800 0.05407600 1 Cl Cl20 1 0.12444400 0.86677600 0.72074300 1 Cl Cl21 1 0.55907700 0.01210500 0.27830500 1 Cl Cl22 1 0.98789500 0.54697200 0.61163800 1 Cl Cl23 1 0.45302800 0.44092300 0.94497200 1 Cl Cl24 1 0.98789500 0.44092300 0.38836200 1 Cl Cl25 1 0.45302800 0.01210500 0.05502800 1 Cl Cl26 1 0.55907700 0.54697200 0.72169500 1 Cl Cl27 1 0.83732500 0.32963000 0.20515100 1 Cl Cl28 1 0.67037000 0.50769400 0.53848500 1 Cl Cl29 1 0.49230600 0.16267500 0.87181800 1 Cl Cl30 1 0.67037000 0.16267500 0.46151500 1 Cl Cl31 1 0.49230600 0.32963000 0.12818200 1 Cl Cl32 1 0.83732500 0.50769400 0.79484900 1 Cl Cl33 1 0.99422200 0.16244200 0.48212300 1 Cl Cl34 1 0.83755800 0.83178000 0.81545600 1 Cl Cl35 1 0.16822000 0.00577800 0.14879000 1 Cl Cl36 1 0.83755800 0.00577800 0.18454400 1 Cl Cl37 1 0.16822000 0.16244200 0.85121000 1 Cl Cl38 1 0.99422200 0.83178000 0.51787700 1 Cl Cl39 1 0.36335600 0.15454200 0.37596300 1 Cl Cl40 1 0.84545800 0.20881400 0.70929600 1 Cl Cl41 1 0.79118600 0.63664400 0.04263000 1 Cl Cl42 1 0.84545800 0.63664400 0.29070400 1 Cl Cl43 1 0.79118600 0.15454200 0.95737000 1 Cl Cl44 1 0.36335600 0.20881400 0.62403700 1 Cl Cl45 1 0.34191800 0.83363100 0.45560000 1 Cl Cl46 1 0.16636900 0.50828700 0.78893300 1 Cl Cl47 1 0.49171300 0.65808200 0.12226700 1 " 29806,mp-29806,False,0.011940088611111399,-1.0376746606513412,2000,"# generated using pymatgen data_Cs2PdI6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.02320389 _cell_length_b 8.02320389 _cell_length_c 8.02320389 _cell_angle_alpha 109.76830142 _cell_angle_beta 109.76830142 _cell_angle_gamma 108.87867903 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PdI6 _chemical_formula_sum 'Cs2 Pd1 I6' _cell_volume 397.54546309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.25000000 0.50000000 1 Cs Cs1 1 0.25000000 0.75000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.79585400 0.20414600 0.00000000 1 I I4 1 0.34578500 0.34578500 0.00000000 1 I I5 1 0.79585400 0.79585400 0.59170700 1 I I6 1 0.20414600 0.79585400 0.00000000 1 I I7 1 0.20414600 0.20414600 0.40829300 1 I I8 1 0.65421500 0.65421500 0.00000000 1 " 1064706,mp-1064706,False,0.7584151612499994,0.2112997925000002,2000,"# generated using pymatgen data_MoN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35869233 _cell_length_b 5.35869233 _cell_length_c 5.35869233 _cell_angle_alpha 146.01784414 _cell_angle_beta 107.41142174 _cell_angle_gamma 82.62038894 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoN _chemical_formula_sum 'Mo2 N2' _cell_volume 79.97379996 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.63315600 0.88315600 0.75000000 1 Mo Mo1 1 0.36684400 0.11684400 0.25000000 1 N N2 1 0.50000000 0.00000000 0.50000000 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " 556060,mp-556060,False,0.09561817710648235,-2.3238378012500003,2000,"# generated using pymatgen data_NdTeBrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92603000 _cell_length_b 3.92603000 _cell_length_c 27.93683500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTeBrO3 _chemical_formula_sum 'Nd4 Te4 Br4 O12' _cell_volume 430.61031661 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.71112500 1 Nd Nd1 1 0.50000000 0.00000000 0.28887500 1 Nd Nd2 1 0.50000000 0.00000000 0.95566200 1 Nd Nd3 1 0.00000000 0.50000000 0.04433800 1 Te Te4 1 0.50000000 0.00000000 0.79282800 1 Te Te5 1 0.00000000 0.50000000 0.38059500 1 Te Te6 1 0.00000000 0.50000000 0.20717200 1 Te Te7 1 0.50000000 0.00000000 0.61940500 1 Br Br8 1 0.50000000 0.00000000 0.44410400 1 Br Br9 1 0.00000000 0.50000000 0.55589600 1 Br Br10 1 0.50000000 0.00000000 0.10386700 1 Br Br11 1 0.00000000 0.50000000 0.89613300 1 O O12 1 0.50000000 0.00000000 0.72143700 1 O O13 1 0.00000000 0.50000000 0.27856300 1 O O14 1 0.00000000 0.00000000 0.77524700 1 O O15 1 0.50000000 0.50000000 0.34711000 1 O O16 1 0.00000000 0.00000000 0.34711000 1 O O17 1 0.50000000 0.50000000 0.22475300 1 O O18 1 0.00000000 0.00000000 0.65289000 1 O O19 1 0.00000000 0.00000000 0.22475300 1 O O20 1 0.50000000 0.50000000 0.00000000 1 O O21 1 0.50000000 0.50000000 0.77524700 1 O O22 1 0.50000000 0.50000000 0.65289000 1 O O23 1 0.00000000 0.00000000 0.00000000 1 " 546672,mp-546672,False,0.0,-2.301724320000001,2000,"# generated using pymatgen data_LaBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03742300 _cell_length_b 4.03742300 _cell_length_c 9.79025900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBi2IO4 _chemical_formula_sum 'La1 Bi2 I1 O4' _cell_volume 159.58890197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.73726800 1 Bi Bi2 1 0.50000000 0.50000000 0.26273200 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15377600 1 O O5 1 0.00000000 0.50000000 0.84622400 1 O O6 1 0.50000000 0.00000000 0.84622400 1 O O7 1 0.50000000 0.00000000 0.15377600 1 " 697709,mp-697709,False,0.529697579523809,-1.1037844811904767,2000,"# generated using pymatgen data_V2Ni(H4O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41989094 _cell_length_b 8.41989094 _cell_length_c 7.03579863 _cell_angle_alpha 72.13366892 _cell_angle_beta 72.13366892 _cell_angle_gamma 76.63979061 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Ni(H4O5)2 _chemical_formula_sum 'V4 Ni2 H16 O20' _cell_volume 446.65725987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.86034200 0.92656800 0.19993400 1 V V1 1 0.07343200 0.13965800 0.30006600 1 V V2 1 0.13965800 0.07343200 0.80006600 1 V V3 1 0.92656800 0.86034200 0.69993400 1 Ni Ni4 1 0.00000000 0.50000000 0.50000000 1 Ni Ni5 1 0.50000000 0.00000000 0.00000000 1 H H6 1 0.41084000 0.36570400 0.33769700 1 H H7 1 0.63429600 0.58916000 0.16230300 1 H H8 1 0.58916000 0.63429600 0.66230300 1 H H9 1 0.36570400 0.41084000 0.83769700 1 H H10 1 0.73481500 0.66385900 0.34464000 1 H H11 1 0.33614100 0.26518500 0.15536000 1 H H12 1 0.26518500 0.33614100 0.65536000 1 H H13 1 0.66385900 0.73481500 0.84464000 1 H H14 1 0.53911800 0.16437500 0.58148900 1 H H15 1 0.83562500 0.46088200 0.91851100 1 H H16 1 0.46088200 0.83562500 0.41851100 1 H H17 1 0.16437500 0.53911800 0.08148900 1 H H18 1 0.31967800 0.49403900 0.79107600 1 H H19 1 0.50596100 0.68032200 0.70892400 1 H H20 1 0.68032200 0.50596100 0.20892400 1 H H21 1 0.49403900 0.31967800 0.29107600 1 O O22 1 0.90039800 0.97799800 0.42718800 1 O O23 1 0.02200200 0.09960200 0.07281200 1 O O24 1 0.09960200 0.02200200 0.57281200 1 O O25 1 0.97799800 0.90039800 0.92718800 1 O O26 1 0.99821700 0.33822100 0.31316900 1 O O27 1 0.66177900 0.00178300 0.18683100 1 O O28 1 0.00178300 0.66177900 0.68683100 1 O O29 1 0.33822100 0.99821700 0.81316900 1 O O30 1 0.16117700 0.30647600 0.65225100 1 O O31 1 0.69352400 0.83882300 0.84774900 1 O O32 1 0.83882300 0.69352400 0.34774900 1 O O33 1 0.30647600 0.16117700 0.15225100 1 O O34 1 0.62561400 0.17304700 0.79701100 1 O O35 1 0.82695300 0.37438600 0.70298900 1 O O36 1 0.37438600 0.82695300 0.20298900 1 O O37 1 0.17304700 0.62561400 0.29701100 1 O O38 1 0.42176600 0.74794800 0.38492100 1 O O39 1 0.25205200 0.57823400 0.11507900 1 O O40 1 0.57823400 0.25205200 0.61507900 1 O O41 1 0.74794800 0.42176600 0.88492100 1 " 556046,mp-556046,False,0.0,-2.769393090833333,2000,"# generated using pymatgen data_SrGa2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27419960 _cell_length_b 7.27419960 _cell_length_c 5.80079400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.09237384 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGa2B2O7 _chemical_formula_sum 'Sr2 Ga4 B4 O14' _cell_volume 290.05891122 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.18342400 0.18342400 0.75000000 1 Sr Sr1 1 0.81657600 0.81657600 0.25000000 1 Ga Ga2 1 0.87497200 0.29289800 0.25000000 1 Ga Ga3 1 0.70710200 0.12502800 0.75000000 1 Ga Ga4 1 0.29289800 0.87497200 0.25000000 1 Ga Ga5 1 0.12502800 0.70710200 0.75000000 1 B B6 1 0.70486700 0.48687100 0.75000000 1 B B7 1 0.48687100 0.70486700 0.75000000 1 B B8 1 0.51312900 0.29513300 0.25000000 1 B B9 1 0.29513300 0.51312900 0.25000000 1 O O10 1 0.66112300 0.66112300 0.75000000 1 O O11 1 0.87059900 0.12940100 0.00000000 1 O O12 1 0.69534100 0.43462100 0.25000000 1 O O13 1 0.33887700 0.33887700 0.25000000 1 O O14 1 0.12940100 0.87059900 0.00000000 1 O O15 1 0.49759900 0.89499500 0.75000000 1 O O16 1 0.89499500 0.49759900 0.75000000 1 O O17 1 0.10500500 0.50240100 0.25000000 1 O O18 1 0.30465900 0.56537900 0.75000000 1 O O19 1 0.43462100 0.69534100 0.25000000 1 O O20 1 0.50240100 0.10500500 0.25000000 1 O O21 1 0.87059900 0.12940100 0.50000000 1 O O22 1 0.12940100 0.87059900 0.50000000 1 O O23 1 0.56537900 0.30465900 0.75000000 1 " 550514,mp-550514,False,0.0,-2.2180799940000013,2000,"# generated using pymatgen data_LaTaN2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67030219 _cell_length_b 5.67030219 _cell_length_c 5.73464904 _cell_angle_alpha 60.99891914 _cell_angle_beta 60.99891914 _cell_angle_gamma 90.74234074 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTaN2O _chemical_formula_sum 'La2 Ta2 N4 O2' _cell_volume 133.42307959 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.24956600 0.24956600 0.49309400 1 La La1 1 0.75043400 0.75043400 0.50690600 1 Ta Ta2 1 0.50000000 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.50000000 0.00000000 1 N N4 1 0.76880000 0.23120000 0.50000000 1 N N5 1 0.32554900 0.32554900 0.96852100 1 N N6 1 0.23120000 0.76880000 0.50000000 1 N N7 1 0.67445100 0.67445100 0.03147900 1 O O8 1 0.18910600 0.81089400 0.00000000 1 O O9 1 0.81089400 0.18910600 0.00000000 1 " 697708,mp-697708,False,0.0,-0.8118669907499992,2000,"# generated using pymatgen data_Sm2Si5Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.80319200 _cell_length_b 10.80319200 _cell_length_c 5.72671600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Si5Ru3 _chemical_formula_sum 'Sm8 Si20 Ru12' _cell_volume 668.35905362 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.76505300 0.92851000 0.50000000 1 Sm Sm1 1 0.23494700 0.07149000 0.50000000 1 Sm Sm2 1 0.26505300 0.57149000 0.00000000 1 Sm Sm3 1 0.73494700 0.42851000 0.00000000 1 Sm Sm4 1 0.07149000 0.76505300 0.50000000 1 Sm Sm5 1 0.92851000 0.23494700 0.50000000 1 Sm Sm6 1 0.42851000 0.26505300 0.00000000 1 Sm Sm7 1 0.57149000 0.73494700 0.00000000 1 Si Si8 1 0.82082000 0.47783200 0.50000000 1 Si Si9 1 0.17918000 0.52216800 0.50000000 1 Si Si10 1 0.32082000 0.02216800 0.00000000 1 Si Si11 1 0.67918000 0.97783200 0.00000000 1 Si Si12 1 0.52216800 0.82082000 0.50000000 1 Si Si13 1 0.47783200 0.17918000 0.50000000 1 Si Si14 1 0.97783200 0.32082000 0.00000000 1 Si Si15 1 0.02216800 0.67918000 0.00000000 1 Si Si16 1 0.67368800 0.17368800 0.25000000 1 Si Si17 1 0.32631200 0.82631200 0.25000000 1 Si Si18 1 0.17368800 0.32631200 0.75000000 1 Si Si19 1 0.82631200 0.67368800 0.75000000 1 Si Si20 1 0.82631200 0.67368800 0.25000000 1 Si Si21 1 0.17368800 0.32631200 0.25000000 1 Si Si22 1 0.67368800 0.17368800 0.75000000 1 Si Si23 1 0.32631200 0.82631200 0.75000000 1 Si Si24 1 0.50000000 0.50000000 0.26625000 1 Si Si25 1 0.00000000 0.00000000 0.76625000 1 Si Si26 1 0.50000000 0.50000000 0.73375000 1 Si Si27 1 0.00000000 0.00000000 0.23375000 1 Ru Ru28 1 0.50000000 0.00000000 0.25000000 1 Ru Ru29 1 0.00000000 0.50000000 0.75000000 1 Ru Ru30 1 0.00000000 0.50000000 0.25000000 1 Ru Ru31 1 0.50000000 0.00000000 0.75000000 1 Ru Ru32 1 0.64606500 0.62466800 0.50000000 1 Ru Ru33 1 0.35393500 0.37533200 0.50000000 1 Ru Ru34 1 0.14606500 0.87533200 0.00000000 1 Ru Ru35 1 0.85393500 0.12466800 0.00000000 1 Ru Ru36 1 0.37533200 0.64606500 0.50000000 1 Ru Ru37 1 0.62466800 0.35393500 0.50000000 1 Ru Ru38 1 0.12466800 0.14606500 0.00000000 1 Ru Ru39 1 0.87533200 0.85393500 0.00000000 1 " 672274,mp-672274,False,0.007004865833333707,-0.41791860583333335,2000,"# generated using pymatgen data_YbIn4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.27560500 _cell_length_b 7.50526500 _cell_length_c 8.74301700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn4Rh _chemical_formula_sum 'Yb2 In8 Rh2' _cell_volume 280.55946859 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.40058900 0.25000000 1 Yb Yb1 1 0.00000000 0.59941100 0.75000000 1 In In2 1 0.50000000 0.31536200 0.56302600 1 In In3 1 0.50000000 0.31536200 0.93697400 1 In In4 1 0.50000000 0.68463800 0.43697400 1 In In5 1 0.50000000 0.68463800 0.06302600 1 In In6 1 0.00000000 0.00000000 0.00000000 1 In In7 1 0.50000000 0.93195000 0.75000000 1 In In8 1 0.50000000 0.06805000 0.25000000 1 In In9 1 0.00000000 0.00000000 0.50000000 1 Rh Rh10 1 0.00000000 0.80308700 0.25000000 1 Rh Rh11 1 0.00000000 0.19691300 0.75000000 1 " 20610,mp-20610,False,0.0,-0.9927296616666664,2000,"# generated using pymatgen data_LuGeRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26872500 _cell_length_b 6.77226500 _cell_length_c 7.52504700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuGeRh _chemical_formula_sum 'Lu4 Ge4 Rh4' _cell_volume 217.54110898 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.75000000 0.99444500 0.19699200 1 Lu Lu1 1 0.25000000 0.00555500 0.80300800 1 Lu Lu2 1 0.75000000 0.49444500 0.30300800 1 Lu Lu3 1 0.25000000 0.50555500 0.69699200 1 Ge Ge4 1 0.25000000 0.78395400 0.39106200 1 Ge Ge5 1 0.75000000 0.71604600 0.89106200 1 Ge Ge6 1 0.75000000 0.21604600 0.60893800 1 Ge Ge7 1 0.25000000 0.28395400 0.10893800 1 Rh Rh8 1 0.25000000 0.15770200 0.43597900 1 Rh Rh9 1 0.25000000 0.65770200 0.06402100 1 Rh Rh10 1 0.75000000 0.34229800 0.93597900 1 Rh Rh11 1 0.75000000 0.84229800 0.56402100 1 " 680161,mp-680161,False,0.08385111449275495,-1.532369720869566,2000,"# generated using pymatgen data_Sm8CrTe13Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.75179766 _cell_length_b 13.75179766 _cell_length_c 24.45925600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 162.82807000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm8CrTe13Cl _chemical_formula_sum 'Sm16 Cr2 Te26 Cl2' _cell_volume 1365.64368710 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.72494900 0.27505100 0.40584500 1 Sm Sm1 1 0.27505100 0.72494900 0.90584500 1 Sm Sm2 1 0.14852500 0.85147500 0.21672700 1 Sm Sm3 1 0.30678700 0.69321300 0.23115700 1 Sm Sm4 1 0.98285600 0.01714400 0.22199800 1 Sm Sm5 1 0.69321300 0.30678700 0.73115700 1 Sm Sm6 1 0.85147500 0.14852500 0.71672700 1 Sm Sm7 1 0.55986900 0.44013100 0.39733700 1 Sm Sm8 1 0.05327100 0.94672900 0.05656300 1 Sm Sm9 1 0.10761300 0.89238700 0.88512200 1 Sm Sm10 1 0.01714400 0.98285600 0.72199800 1 Sm Sm11 1 0.63266400 0.36733600 0.56480900 1 Sm Sm12 1 0.94672900 0.05327100 0.55656300 1 Sm Sm13 1 0.89238700 0.10761300 0.38512200 1 Sm Sm14 1 0.44013100 0.55986900 0.89733700 1 Sm Sm15 1 0.36733600 0.63266400 0.06480900 1 Cr Cr16 1 0.70902500 0.29097500 0.05921000 1 Cr Cr17 1 0.29097500 0.70902500 0.55921000 1 Te Te18 1 0.75547300 0.24452700 0.62359600 1 Te Te19 1 0.56633400 0.43366600 0.25936900 1 Te Te20 1 0.27452100 0.72547900 0.76646300 1 Te Te21 1 0.93790100 0.06209900 0.99976900 1 Te Te22 1 0.82692400 0.17307600 0.49570300 1 Te Te23 1 0.51828300 0.48171700 0.62143800 1 Te Te24 1 0.87062700 0.12937300 0.16355300 1 Te Te25 1 0.41313700 0.58686300 0.28545300 1 Te Te26 1 0.17307600 0.82692400 0.99570300 1 Te Te27 1 0.69518200 0.30481800 0.86314700 1 Te Te28 1 0.85553200 0.14446800 0.85839800 1 Te Te29 1 0.12937300 0.87062700 0.66355300 1 Te Te30 1 0.62444200 0.37555800 0.11896600 1 Te Te31 1 0.54984300 0.45015700 0.95862100 1 Te Te32 1 0.14446800 0.85553200 0.35839800 1 Te Te33 1 0.30481800 0.69518200 0.36314700 1 Te Te34 1 0.37555800 0.62444200 0.61896600 1 Te Te35 1 0.79623100 0.20376900 0.00280700 1 Te Te36 1 0.20376900 0.79623100 0.50280700 1 Te Te37 1 0.45015700 0.54984300 0.45862100 1 Te Te38 1 0.06209900 0.93790100 0.49976900 1 Te Te39 1 0.43366600 0.56633400 0.75936900 1 Te Te40 1 0.24452700 0.75547300 0.12359600 1 Te Te41 1 0.48171700 0.51828300 0.12143800 1 Te Te42 1 0.72547900 0.27452100 0.26646300 1 Te Te43 1 0.58686300 0.41313700 0.78545300 1 Cl Cl44 1 0.00069600 0.99930400 0.35344900 1 Cl Cl45 1 0.99930400 0.00069600 0.85344900 1 " 680167,mp-680167,False,0.01127708524999882,-1.4122074781666663,2000,"# generated using pymatgen data_LiMo6Cl13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90894700 _cell_length_b 9.07120508 _cell_length_c 13.98081311 _cell_angle_alpha 95.60385114 _cell_angle_beta 102.91572809 _cell_angle_gamma 113.72993577 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMo6Cl13 _chemical_formula_sum 'Li2 Mo12 Cl26' _cell_volume 985.62884987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.03035300 0.26758800 0.27364100 1 Li Li1 1 0.96964700 0.73241200 0.72635900 1 Mo Mo2 1 0.60705400 0.22943200 0.52904000 1 Mo Mo3 1 0.54796400 0.69266000 0.08700000 1 Mo Mo4 1 0.56159100 0.99588100 0.38096800 1 Mo Mo5 1 0.39294600 0.77056800 0.47096000 1 Mo Mo6 1 0.70346600 0.99724100 0.56817000 1 Mo Mo7 1 0.45203600 0.30734000 0.91300000 1 Mo Mo8 1 0.35577200 0.54537600 0.90089200 1 Mo Mo9 1 0.43840900 0.00411900 0.61903200 1 Mo Mo10 1 0.29653400 0.00275900 0.43183000 1 Mo Mo11 1 0.68453800 0.61632500 0.95301900 1 Mo Mo12 1 0.31546200 0.38367500 0.04698100 1 Mo Mo13 1 0.64422800 0.45462400 0.09910800 1 Cl Cl14 1 0.46897600 0.21537600 0.35059800 1 Cl Cl15 1 0.65364200 0.78320800 0.42736000 1 Cl Cl16 1 0.25204800 0.46816900 0.42504200 1 Cl Cl17 1 0.26370800 0.78285700 0.29645300 1 Cl Cl18 1 0.37872800 0.03679600 0.79266700 1 Cl Cl19 1 0.14919200 0.78677000 0.52045800 1 Cl Cl20 1 0.34635800 0.21679200 0.57264000 1 Cl Cl21 1 0.96628000 0.98169200 0.65493500 1 Cl Cl22 1 0.03372000 0.01830800 0.34506500 1 Cl Cl23 1 0.50339300 0.52770200 0.21830000 1 Cl Cl24 1 0.62127200 0.96320400 0.20733300 1 Cl Cl25 1 0.85447000 0.74823200 0.12868300 1 Cl Cl26 1 0.49660700 0.47229800 0.78170000 1 Cl Cl27 1 0.74795200 0.53183100 0.57495800 1 Cl Cl28 1 0.53102400 0.78462400 0.64940200 1 Cl Cl29 1 0.58353500 0.83506100 0.94479300 1 Cl Cl30 1 0.73629200 0.21714300 0.70354700 1 Cl Cl31 1 0.76441900 0.38302100 0.96716300 1 Cl Cl32 1 0.14553000 0.25176800 0.87131700 1 Cl Cl33 1 0.07116500 0.22356400 0.10821500 1 Cl Cl34 1 0.83698300 0.41114500 0.23829100 1 Cl Cl35 1 0.85080800 0.21323000 0.47954200 1 Cl Cl36 1 0.92883500 0.77643600 0.89178500 1 Cl Cl37 1 0.16301700 0.58885500 0.76170900 1 Cl Cl38 1 0.41646500 0.16493900 0.05520700 1 Cl Cl39 1 0.23558100 0.61697900 0.03283700 1 " 21701,mp-21701,False,0.032303944928569805,-0.02513043607142862,2000,"# generated using pymatgen data_UFe5Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70047000 _cell_length_b 8.08879300 _cell_length_c 10.44209700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UFe5Sn _chemical_formula_sum 'U4 Fe20 Sn4' _cell_volume 397.02031532 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.25000000 0.23949900 0.43950400 1 U U1 1 0.75000000 0.76050100 0.56049600 1 U U2 1 0.25000000 0.73949900 0.06049600 1 U U3 1 0.75000000 0.26050100 0.93950400 1 Fe Fe4 1 0.75000000 0.93035300 0.10666800 1 Fe Fe5 1 0.75000000 0.60672800 0.02378000 1 Fe Fe6 1 0.25000000 0.89327200 0.52378000 1 Fe Fe7 1 0.75000000 0.10672800 0.47622000 1 Fe Fe8 1 0.00078300 0.42741900 0.18452600 1 Fe Fe9 1 0.50078300 0.57258100 0.81547400 1 Fe Fe10 1 0.49921700 0.92741900 0.31547400 1 Fe Fe11 1 0.99921700 0.07258100 0.68452600 1 Fe Fe12 1 0.99921700 0.57258100 0.81547400 1 Fe Fe13 1 0.49921700 0.42741900 0.18452600 1 Fe Fe14 1 0.50078300 0.07258100 0.68452600 1 Fe Fe15 1 0.25000000 0.31862800 0.75124100 1 Fe Fe16 1 0.75000000 0.43035300 0.39333200 1 Fe Fe17 1 0.25000000 0.56964700 0.60666800 1 Fe Fe18 1 0.00078300 0.92741900 0.31547400 1 Fe Fe19 1 0.25000000 0.06964700 0.89333200 1 Fe Fe20 1 0.75000000 0.18137200 0.25124100 1 Fe Fe21 1 0.25000000 0.81862800 0.74875900 1 Fe Fe22 1 0.75000000 0.68137200 0.24875900 1 Fe Fe23 1 0.25000000 0.39327200 0.97622000 1 Sn Sn24 1 0.75000000 0.37249100 0.63960800 1 Sn Sn25 1 0.25000000 0.62750900 0.36039200 1 Sn Sn26 1 0.75000000 0.87249100 0.86039200 1 Sn Sn27 1 0.25000000 0.12750900 0.13960800 1 " 21672,mp-21672,False,0.0,-0.6356180608823533,2000,"# generated using pymatgen data_Eu(Ni5P3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66426115 _cell_length_b 8.66426115 _cell_length_c 8.73656800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.72611127 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(Ni5P3)2 _chemical_formula_sum 'Eu2 Ni20 P12' _cell_volume 449.57578237 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.50000000 1 Eu Eu1 1 0.50000000 0.50000000 0.00000000 1 Ni Ni2 1 0.20715700 0.79284300 0.28938100 1 Ni Ni3 1 0.29284300 0.70715700 0.78938100 1 Ni Ni4 1 0.91221500 0.58778500 0.75000000 1 Ni Ni5 1 0.70715700 0.29284300 0.21061900 1 Ni Ni6 1 0.08778500 0.41221500 0.25000000 1 Ni Ni7 1 0.41221500 0.08778500 0.75000000 1 Ni Ni8 1 0.95658000 0.04342000 0.88101400 1 Ni Ni9 1 0.04342000 0.95658000 0.11898600 1 Ni Ni10 1 0.54342000 0.45658000 0.38101400 1 Ni Ni11 1 0.45658000 0.54342000 0.61898600 1 Ni Ni12 1 0.47195800 0.12610000 0.47010500 1 Ni Ni13 1 0.12610000 0.47195800 0.52989500 1 Ni Ni14 1 0.02804200 0.37390000 0.97010500 1 Ni Ni15 1 0.37390000 0.02804200 0.02989500 1 Ni Ni16 1 0.52804200 0.87390000 0.52989500 1 Ni Ni17 1 0.87390000 0.52804200 0.47010500 1 Ni Ni18 1 0.97195800 0.62610000 0.02989500 1 Ni Ni19 1 0.62610000 0.97195800 0.97010500 1 Ni Ni20 1 0.58778500 0.91221500 0.25000000 1 Ni Ni21 1 0.79284300 0.20715700 0.71061900 1 P P22 1 0.14521400 0.35478600 0.75000000 1 P P23 1 0.35478600 0.14521400 0.25000000 1 P P24 1 0.40945100 0.59054900 0.37128400 1 P P25 1 0.59054900 0.40945100 0.62871600 1 P P26 1 0.09054900 0.90945100 0.87128400 1 P P27 1 0.90945100 0.09054900 0.12871600 1 P P28 1 0.29143600 0.70856400 0.07326200 1 P P29 1 0.70856400 0.29143600 0.92673800 1 P P30 1 0.20856400 0.79143600 0.57326200 1 P P31 1 0.79143600 0.20856400 0.42673800 1 P P32 1 0.85478600 0.64521400 0.25000000 1 P P33 1 0.64521400 0.85478600 0.75000000 1 " 550111,mp-550111,False,0.0,-2.3835745803124997,2000,"# generated using pymatgen data_SmBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95829200 _cell_length_b 3.95829200 _cell_length_c 9.40433000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBi2BrO4 _chemical_formula_sum 'Sm1 Bi2 Br1 O4' _cell_volume 147.34775301 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27008900 1 Bi Bi2 1 0.50000000 0.50000000 0.72991100 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.15272500 1 O O5 1 0.50000000 0.00000000 0.84727500 1 O O6 1 0.00000000 0.50000000 0.84727500 1 O O7 1 0.00000000 0.50000000 0.15272500 1 " 561461,mp-561461,False,0.04497310500001017,-2.94452462617931,2000,"# generated using pymatgen data_Cs2KMnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51802687 _cell_length_b 6.51802687 _cell_length_c 6.51802687 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2KMnF6 _chemical_formula_sum 'Cs2 K1 Mn1 F6' _cell_volume 195.80935717 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 K K2 1 0.50000000 0.50000000 0.50000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 F F4 1 0.21576700 0.78423300 0.78423300 1 F F5 1 0.21576700 0.21576700 0.78423300 1 F F6 1 0.78423300 0.78423300 0.21576700 1 F F7 1 0.78423300 0.21576700 0.78423300 1 F F8 1 0.78423300 0.21576700 0.21576700 1 F F9 1 0.21576700 0.78423300 0.21576700 1 " 1065405,mp-1065405,False,0.3268683300000008,0.1732280830172419,2000,"# generated using pymatgen data_CsAuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.88924600 _cell_length_b 4.88924600 _cell_length_c 5.24368900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAuC2 _chemical_formula_sum 'Cs1 Au1 C2' _cell_volume 125.34895113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.00000000 0.00000000 0.61890100 1 C C3 1 0.00000000 0.00000000 0.38109900 1 " 555933,mp-555933,False,0.0,-2.5244679820641758,2000,"# generated using pymatgen data_Na2P2PbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59383800 _cell_length_b 7.02270570 _cell_length_c 9.53670085 _cell_angle_alpha 106.21143073 _cell_angle_beta 96.90996678 _cell_angle_gamma 108.53863097 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2P2PbO7 _chemical_formula_sum 'Na4 P4 Pb2 O14' _cell_volume 331.95935993 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.34528300 0.63549300 0.77172200 1 Na Na1 1 0.09885600 0.28714700 0.99229000 1 Na Na2 1 0.90114400 0.71285300 0.00771000 1 Na Na3 1 0.65471700 0.36450700 0.22827800 1 P P4 1 0.47373100 0.86034200 0.15936100 1 P P5 1 0.75032400 0.36086300 0.64020000 1 P P6 1 0.24967600 0.63913700 0.35980000 1 P P7 1 0.52626900 0.13965800 0.84063900 1 Pb Pb8 1 0.86035700 0.86588100 0.62633900 1 Pb Pb9 1 0.13964300 0.13411900 0.37366100 1 O O10 1 0.34729800 0.68137300 0.52613500 1 O O11 1 0.50964000 0.20178200 0.68613600 1 O O12 1 0.01297900 0.69541200 0.32110500 1 O O13 1 0.24136000 0.02488900 0.83770800 1 O O14 1 0.32109000 0.01162600 0.17447100 1 O O15 1 0.65270200 0.31862700 0.47386500 1 O O16 1 0.78696800 0.59013000 0.73913100 1 O O17 1 0.33308700 0.65693500 0.02517400 1 O O18 1 0.49036000 0.79821800 0.31386400 1 O O19 1 0.66691300 0.34306500 0.97482600 1 O O20 1 0.98702100 0.30458800 0.67889500 1 O O21 1 0.75864000 0.97511100 0.16229200 1 O O22 1 0.21303200 0.40987000 0.26086900 1 O O23 1 0.67891000 0.98837400 0.82552900 1 " 547125,mp-547125,False,0.0,-2.4633274187500005,2000,"# generated using pymatgen data_TbBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90593600 _cell_length_b 3.90593600 _cell_length_c 9.09312300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbBi2ClO4 _chemical_formula_sum 'Tb1 Bi2 Cl1 O4' _cell_volume 138.72774011 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27720800 1 Bi Bi2 1 0.50000000 0.50000000 0.72279200 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15349900 1 O O5 1 0.50000000 0.00000000 0.15349900 1 O O6 1 0.50000000 0.00000000 0.84650100 1 O O7 1 0.00000000 0.50000000 0.84650100 1 " 549709,mp-549709,False,0.0,-2.4755850312499996,2000,"# generated using pymatgen data_ErBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87991200 _cell_length_b 3.87991200 _cell_length_c 8.99993200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErBi2ClO4 _chemical_formula_sum 'Er1 Bi2 Cl1 O4' _cell_volume 135.48243050 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27804400 1 Bi Bi2 1 0.50000000 0.50000000 0.72195600 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.84795000 1 O O5 1 0.00000000 0.50000000 0.84795000 1 O O6 1 0.50000000 0.00000000 0.15205000 1 O O7 1 0.00000000 0.50000000 0.15205000 1 " 549695,mp-549695,False,0.0,-2.4337821,2000,"# generated using pymatgen data_GdBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92150900 _cell_length_b 3.92150900 _cell_length_c 9.05858400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdBi2ClO4 _chemical_formula_sum 'Gd1 Bi2 Cl1 O4' _cell_volume 139.30501393 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.28036800 1 Bi Bi2 1 0.50000000 0.50000000 0.71963200 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.84267400 1 O O5 1 0.50000000 0.00000000 0.15732600 1 O O6 1 0.00000000 0.50000000 0.84267400 1 O O7 1 0.00000000 0.50000000 0.15732600 1 " 561808,mp-561808,False,0.03313874437501507,-2.0876111687500005,2000,"# generated using pymatgen data_YbBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88872800 _cell_length_b 3.88872800 _cell_length_c 9.11653600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbBi2ClO4 _chemical_formula_sum 'Yb1 Bi2 Cl1 O4' _cell_volume 137.86213046 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27636300 1 Bi Bi2 1 0.50000000 0.50000000 0.72363700 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.15783800 1 O O5 1 0.00000000 0.50000000 0.84216200 1 O O6 1 0.00000000 0.50000000 0.15783800 1 O O7 1 0.50000000 0.00000000 0.84216200 1 " 549127,mp-549127,False,0.0,-2.4720405150000007,2000,"# generated using pymatgen data_HoBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88873200 _cell_length_b 3.88873200 _cell_length_c 9.05024300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoBi2ClO4 _chemical_formula_sum 'Ho1 Bi2 Cl1 O4' _cell_volume 136.85991564 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27723600 1 Bi Bi2 1 0.50000000 0.50000000 0.72276400 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15214300 1 O O5 1 0.00000000 0.50000000 0.84785700 1 O O6 1 0.50000000 0.00000000 0.84785700 1 O O7 1 0.50000000 0.00000000 0.15214300 1 " 1078952,mp-1078952,False,3.7563090755555564,3.001155334444445,2000,"# generated using pymatgen data_Mg(N3Cl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86381450 _cell_length_b 5.86381450 _cell_length_c 5.86381450 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(N3Cl)2 _chemical_formula_sum 'Mg1 N6 Cl2' _cell_volume 142.56918681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 N N1 1 0.73416300 0.26583700 0.26583700 1 N N2 1 0.73416300 0.73416300 0.26583700 1 N N3 1 0.26583700 0.73416300 0.26583700 1 N N4 1 0.26583700 0.26583700 0.73416300 1 N N5 1 0.73416300 0.26583700 0.73416300 1 N N6 1 0.26583700 0.73416300 0.73416300 1 Cl Cl7 1 0.75000000 0.75000000 0.75000000 1 Cl Cl8 1 0.25000000 0.25000000 0.25000000 1 " 680576,mp-680576,False,0.004898826666680733,-0.981225033281249,2000,"# generated using pymatgen data_Ti2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.46470400 _cell_length_b 9.51060900 _cell_length_c 17.94930300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2Se _chemical_formula_sum 'Ti24 Se12' _cell_volume 591.45547140 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.75000000 0.88885700 0.98663400 1 Ti Ti1 1 0.75000000 0.38703000 0.03088100 1 Ti Ti2 1 0.75000000 0.41824800 0.64586300 1 Ti Ti3 1 0.25000000 0.54155000 0.16025000 1 Ti Ti4 1 0.75000000 0.61114300 0.48663400 1 Ti Ti5 1 0.25000000 0.95845000 0.66025000 1 Ti Ti6 1 0.75000000 0.08175200 0.14586300 1 Ti Ti7 1 0.25000000 0.88703000 0.46911900 1 Ti Ti8 1 0.25000000 0.58175200 0.35413700 1 Ti Ti9 1 0.25000000 0.25439100 0.27078800 1 Ti Ti10 1 0.75000000 0.75439100 0.22921200 1 Ti Ti11 1 0.75000000 0.15021500 0.89340700 1 Ti Ti12 1 0.25000000 0.65021500 0.60659300 1 Ti Ti13 1 0.75000000 0.74560900 0.72921200 1 Ti Ti14 1 0.25000000 0.61297000 0.96911900 1 Ti Ti15 1 0.25000000 0.24560900 0.77078800 1 Ti Ti16 1 0.25000000 0.84978500 0.10659300 1 Ti Ti17 1 0.25000000 0.91824800 0.85413700 1 Ti Ti18 1 0.75000000 0.34978500 0.39340700 1 Ti Ti19 1 0.25000000 0.11114300 0.01336600 1 Ti Ti20 1 0.75000000 0.45845000 0.83975000 1 Ti Ti21 1 0.25000000 0.38885700 0.51336600 1 Ti Ti22 1 0.75000000 0.11297000 0.53088100 1 Ti Ti23 1 0.75000000 0.04155000 0.33975000 1 Se Se24 1 0.25000000 0.28214500 0.12761500 1 Se Se25 1 0.75000000 0.03125800 0.76153900 1 Se Se26 1 0.75000000 0.46874200 0.26153900 1 Se Se27 1 0.25000000 0.53125800 0.73846100 1 Se Se28 1 0.75000000 0.71785500 0.87238500 1 Se Se29 1 0.25000000 0.96874200 0.23846100 1 Se Se30 1 0.25000000 0.21785500 0.62761500 1 Se Se31 1 0.75000000 0.78214500 0.37238500 1 Se Se32 1 0.75000000 0.66018300 0.07499500 1 Se Se33 1 0.25000000 0.33981700 0.92500500 1 Se Se34 1 0.25000000 0.16018300 0.42500500 1 Se Se35 1 0.75000000 0.83981700 0.57499500 1 " 546625,mp-546625,False,0.0,-2.420611602187499,2000,"# generated using pymatgen data_HoBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90554600 _cell_length_b 3.90554600 _cell_length_c 9.33997200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoBi2BrO4 _chemical_formula_sum 'Ho1 Bi2 Br1 O4' _cell_volume 142.46529738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.26752700 1 Bi Bi2 1 0.50000000 0.50000000 0.73247300 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.14681500 1 O O5 1 0.50000000 0.00000000 0.85318500 1 O O6 1 0.00000000 0.50000000 0.85318500 1 O O7 1 0.50000000 0.00000000 0.14681500 1 " 29807,mp-29807,False,0.01897906284883888,-1.072702860077519,2000,"# generated using pymatgen data_Hf27P16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.93891930 _cell_length_b 14.93891930 _cell_length_c 14.93891930 _cell_angle_alpha 166.37622464 _cell_angle_beta 102.77780589 _cell_angle_gamma 78.87009659 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf27P16 _chemical_formula_sum 'Hf27 P16' _cell_volume 762.35340755 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.01302400 0.42003300 0.59299100 1 Hf Hf1 1 0.98697600 0.57996700 0.40700900 1 Hf Hf2 1 0.17295800 0.57996700 0.59299100 1 Hf Hf3 1 0.82704200 0.42003300 0.40700900 1 Hf Hf4 1 0.21529800 0.71529800 0.50000000 1 Hf Hf5 1 0.78470200 0.28470200 0.50000000 1 Hf Hf6 1 0.35326800 0.85326800 0.50000000 1 Hf Hf7 1 0.64673200 0.14673200 0.50000000 1 Hf Hf8 1 0.58384400 0.00000000 0.58384400 1 Hf Hf9 1 0.41615600 0.00000000 0.41615600 1 Hf Hf10 1 0.00000000 0.00000000 0.00000000 1 Hf Hf11 1 0.52946100 0.21540500 0.31405700 1 Hf Hf12 1 0.47053900 0.78459500 0.68594300 1 Hf Hf13 1 0.09865200 0.78459500 0.31405700 1 Hf Hf14 1 0.90134800 0.21540500 0.68594300 1 Hf Hf15 1 0.31682800 0.07117800 0.24565000 1 Hf Hf16 1 0.68317200 0.92882200 0.75435000 1 Hf Hf17 1 0.17447200 0.92882200 0.24565000 1 Hf Hf18 1 0.82552800 0.07117800 0.75435000 1 Hf Hf19 1 0.31583100 0.18257000 0.13326100 1 Hf Hf20 1 0.68416900 0.81743000 0.86673900 1 Hf Hf21 1 0.95069200 0.81743000 0.13326100 1 Hf Hf22 1 0.04930800 0.18257000 0.86673900 1 Hf Hf23 1 0.52283000 0.39143000 0.13140000 1 Hf Hf24 1 0.47717000 0.60857000 0.86860000 1 Hf Hf25 1 0.73997000 0.60857000 0.13140000 1 Hf Hf26 1 0.26003000 0.39143000 0.86860000 1 P P27 1 0.13851900 0.00000000 0.13851900 1 P P28 1 0.86148100 0.00000000 0.86148100 1 P P29 1 0.69129900 0.50000000 0.19129900 1 P P30 1 0.30870100 0.50000000 0.80870100 1 P P31 1 0.56011900 0.56011900 0.00000000 1 P P32 1 0.43988100 0.43988100 0.00000000 1 P P33 1 0.87531000 0.87531000 0.00000000 1 P P34 1 0.12469000 0.12469000 0.00000000 1 P P35 1 0.61174800 0.34321800 0.26853000 1 P P36 1 0.38825200 0.65678200 0.73147000 1 P P37 1 0.92531100 0.65678200 0.26853000 1 P P38 1 0.07468900 0.34321800 0.73147000 1 P P39 1 0.36121300 0.28548300 0.07572900 1 P P40 1 0.63878700 0.71451700 0.92427100 1 P P41 1 0.79024600 0.71451700 0.07572900 1 P P42 1 0.20975400 0.28548300 0.92427100 1 " 29808,mp-29808,False,0.0,-0.9722588797222227,2000,"# generated using pymatgen data_Ca4GeN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07214400 _cell_length_b 9.30557800 _cell_length_c 11.21541495 _cell_angle_alpha 63.58692712 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4GeN4 _chemical_formula_sum 'Ca16 Ge4 N16' _cell_volume 567.57052740 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.58354700 0.65496700 0.84597100 1 Ca Ca1 1 0.08354700 0.34503300 0.65402900 1 Ca Ca2 1 0.41645300 0.34503300 0.15402900 1 Ca Ca3 1 0.91645300 0.65496700 0.34597100 1 Ca Ca4 1 0.07626000 0.45352900 0.87909500 1 Ca Ca5 1 0.57626000 0.54647100 0.62090500 1 Ca Ca6 1 0.84323700 0.14523200 0.23094900 1 Ca Ca7 1 0.34323700 0.85476800 0.26905100 1 Ca Ca8 1 0.15676300 0.85476800 0.76905100 1 Ca Ca9 1 0.65676300 0.14523200 0.73094900 1 Ca Ca10 1 0.25559800 0.07861200 0.45567800 1 Ca Ca11 1 0.75559800 0.92138800 0.04432200 1 Ca Ca12 1 0.74440200 0.92138800 0.54432200 1 Ca Ca13 1 0.24440200 0.07861200 0.95567800 1 Ca Ca14 1 0.92374000 0.54647100 0.12090500 1 Ca Ca15 1 0.42374000 0.45352900 0.37909500 1 Ge Ge16 1 0.85881600 0.26942200 0.44703500 1 Ge Ge17 1 0.35881600 0.73057800 0.05296500 1 Ge Ge18 1 0.14118400 0.73057800 0.55296500 1 Ge Ge19 1 0.64118400 0.26942200 0.94703500 1 N N20 1 0.74689200 0.41159500 0.01448000 1 N N21 1 0.24689200 0.58840500 0.48552000 1 N N22 1 0.25310800 0.58840500 0.98552000 1 N N23 1 0.75310800 0.41159500 0.51448000 1 N N24 1 0.91459900 0.66374300 0.68645400 1 N N25 1 0.41459900 0.33625700 0.81354600 1 N N26 1 0.61145400 0.19734100 0.38307200 1 N N27 1 0.11145400 0.80265900 0.11692800 1 N N28 1 0.38854600 0.80265900 0.61692800 1 N N29 1 0.88854600 0.19734100 0.88307200 1 N N30 1 0.51958100 0.09555300 0.10994400 1 N N31 1 0.01958100 0.90444700 0.39005600 1 N N32 1 0.48041900 0.90444700 0.89005600 1 N N33 1 0.98041900 0.09555300 0.60994400 1 N N34 1 0.08540100 0.33625700 0.31354600 1 N N35 1 0.58540100 0.66374300 0.18645400 1 " 29809,mp-29809,False,0.0,-0.9499561270000001,2000,"# generated using pymatgen data_Ca2GeN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.24800000 _cell_length_b 11.24800000 _cell_length_c 5.05587400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2GeN2 _chemical_formula_sum 'Ca16 Ge8 N16' _cell_volume 639.65655902 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.52116300 0.85008000 0.50000000 1 Ca Ca1 1 0.85008000 0.47883700 0.00000000 1 Ca Ca2 1 0.14992000 0.52116300 0.00000000 1 Ca Ca3 1 0.64992000 0.97883700 0.00000000 1 Ca Ca4 1 0.42531400 0.36715100 0.00000000 1 Ca Ca5 1 0.02116300 0.64992000 0.50000000 1 Ca Ca6 1 0.35008000 0.02116300 0.00000000 1 Ca Ca7 1 0.13284900 0.07468600 0.50000000 1 Ca Ca8 1 0.86715100 0.92531400 0.50000000 1 Ca Ca9 1 0.92531400 0.13284900 0.00000000 1 Ca Ca10 1 0.07468600 0.86715100 0.00000000 1 Ca Ca11 1 0.57468600 0.63284900 0.00000000 1 Ca Ca12 1 0.63284900 0.42531400 0.50000000 1 Ca Ca13 1 0.36715100 0.57468600 0.50000000 1 Ca Ca14 1 0.47883700 0.14992000 0.50000000 1 Ca Ca15 1 0.97883700 0.35008000 0.50000000 1 Ge Ge16 1 0.24545700 0.34412000 0.50000000 1 Ge Ge17 1 0.75454300 0.65588000 0.50000000 1 Ge Ge18 1 0.65588000 0.24545700 0.00000000 1 Ge Ge19 1 0.84412000 0.74545700 0.00000000 1 Ge Ge20 1 0.74545700 0.15588000 0.50000000 1 Ge Ge21 1 0.25454300 0.84412000 0.50000000 1 Ge Ge22 1 0.15588000 0.25454300 0.00000000 1 Ge Ge23 1 0.34412000 0.75454300 0.00000000 1 N N24 1 0.16338100 0.49126800 0.50000000 1 N N25 1 0.63586700 0.41062700 0.00000000 1 N N26 1 0.36413300 0.58937300 0.00000000 1 N N27 1 0.86413300 0.91062700 0.00000000 1 N N28 1 0.91062700 0.13586700 0.50000000 1 N N29 1 0.08937300 0.86413300 0.50000000 1 N N30 1 0.13586700 0.08937300 0.00000000 1 N N31 1 0.00873200 0.33661900 0.00000000 1 N N32 1 0.33661900 0.99126800 0.50000000 1 N N33 1 0.66338100 0.00873200 0.50000000 1 N N34 1 0.41062700 0.36413300 0.50000000 1 N N35 1 0.99126800 0.66338100 0.00000000 1 N N36 1 0.49126800 0.83661900 0.00000000 1 N N37 1 0.50873200 0.16338100 0.00000000 1 N N38 1 0.83661900 0.50873200 0.50000000 1 N N39 1 0.58937300 0.63586700 0.50000000 1 " 29843,mp-29843,False,0.004289670030303228,-1.1147325606534095,2000,"# generated using pymatgen data_Bi2Se2Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.97531900 _cell_length_b 10.97531900 _cell_length_c 10.52050500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2Se2Cl7 _chemical_formula_sum 'Bi8 Se8 Cl28' _cell_volume 1267.27506874 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.26705400 0.39042900 0.34959000 1 Bi Bi1 1 0.89042900 0.23294600 0.34959000 1 Bi Bi2 1 0.10957100 0.76705400 0.34959000 1 Bi Bi3 1 0.73294600 0.60957100 0.34959000 1 Bi Bi4 1 0.23294600 0.10957100 0.65041000 1 Bi Bi5 1 0.60957100 0.26705400 0.65041000 1 Bi Bi6 1 0.39042900 0.73294600 0.65041000 1 Bi Bi7 1 0.76705400 0.89042900 0.65041000 1 Se Se8 1 0.12826000 0.42068200 0.89226800 1 Se Se9 1 0.92068200 0.37174000 0.89226800 1 Se Se10 1 0.07931800 0.62826000 0.89226800 1 Se Se11 1 0.87174000 0.57931800 0.89226800 1 Se Se12 1 0.37174000 0.07931800 0.10773200 1 Se Se13 1 0.57931800 0.12826000 0.10773200 1 Se Se14 1 0.42068200 0.87174000 0.10773200 1 Se Se15 1 0.62826000 0.92068200 0.10773200 1 Cl Cl16 1 0.00000000 0.50000000 0.32809700 1 Cl Cl17 1 0.50000000 0.00000000 0.67190300 1 Cl Cl18 1 0.50000000 0.50000000 0.50000000 1 Cl Cl19 1 0.00000000 0.00000000 0.50000000 1 Cl Cl20 1 0.38770500 0.19825000 0.44020100 1 Cl Cl21 1 0.69825000 0.11229500 0.44020100 1 Cl Cl22 1 0.30175000 0.88770500 0.44020100 1 Cl Cl23 1 0.61229500 0.80175000 0.44020100 1 Cl Cl24 1 0.11229500 0.30175000 0.55979900 1 Cl Cl25 1 0.80175000 0.38770500 0.55979900 1 Cl Cl26 1 0.19825000 0.61229500 0.55979900 1 Cl Cl27 1 0.88770500 0.69825000 0.55979900 1 Cl Cl28 1 0.12830800 0.23302300 0.22661500 1 Cl Cl29 1 0.73302300 0.37169200 0.22661500 1 Cl Cl30 1 0.26697700 0.62830800 0.22661500 1 Cl Cl31 1 0.87169200 0.76697700 0.22661500 1 Cl Cl32 1 0.90031300 0.85447800 0.85450800 1 Cl Cl33 1 0.35447800 0.59968700 0.85450800 1 Cl Cl34 1 0.64552200 0.40031300 0.85450800 1 Cl Cl35 1 0.09968700 0.14552200 0.85450800 1 Cl Cl36 1 0.59968700 0.64552200 0.14549200 1 Cl Cl37 1 0.14552200 0.90031300 0.14549200 1 Cl Cl38 1 0.85447800 0.09968700 0.14549200 1 Cl Cl39 1 0.40031300 0.35447800 0.14549200 1 Cl Cl40 1 0.62830800 0.73302300 0.77338500 1 Cl Cl41 1 0.23302300 0.87169200 0.77338500 1 Cl Cl42 1 0.76697700 0.12830800 0.77338500 1 Cl Cl43 1 0.37169200 0.26697700 0.77338500 1 " 29842,mp-29842,False,0.0,-2.5961687192931038,2000,"# generated using pymatgen data_CsReF8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01049100 _cell_length_b 8.01049100 _cell_length_c 5.31948700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsReF8 _chemical_formula_sum 'Cs2 Re2 F16' _cell_volume 341.34066128 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.50000000 1 Cs Cs1 1 0.50000000 0.50000000 0.50000000 1 Re Re2 1 0.00000000 0.50000000 0.10750800 1 Re Re3 1 0.50000000 0.00000000 0.89249200 1 F F4 1 0.70299900 0.00000000 0.08578900 1 F F5 1 0.29700100 0.00000000 0.08578900 1 F F6 1 0.50000000 0.20299900 0.08578900 1 F F7 1 0.50000000 0.79700100 0.08578900 1 F F8 1 0.85691100 0.35691100 0.30729300 1 F F9 1 0.85691100 0.64308900 0.30729300 1 F F10 1 0.14308900 0.35691100 0.30729300 1 F F11 1 0.14308900 0.64308900 0.30729300 1 F F12 1 0.64308900 0.85691100 0.69270700 1 F F13 1 0.35691100 0.14308900 0.69270700 1 F F14 1 0.35691100 0.85691100 0.69270700 1 F F15 1 0.64308900 0.14308900 0.69270700 1 F F16 1 0.00000000 0.29700100 0.91421100 1 F F17 1 0.79700100 0.50000000 0.91421100 1 F F18 1 0.20299900 0.50000000 0.91421100 1 F F19 1 0.00000000 0.70299900 0.91421100 1 " 29841,mp-29841,False,0.0,-0.7599797360714291,2000,"# generated using pymatgen data_Rh3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56294033 _cell_length_b 7.56294033 _cell_length_c 6.31925100 _cell_angle_alpha 77.69477190 _cell_angle_beta 77.69477190 _cell_angle_gamma 92.22812480 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rh3S4 _chemical_formula_sum 'Rh9 S12' _cell_volume 343.68394727 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 0.16085200 0.83914800 0.00000000 1 Rh Rh1 1 0.83914800 0.16085200 0.00000000 1 Rh Rh2 1 0.00000000 0.00000000 0.50000000 1 Rh Rh3 1 0.34995000 0.34995000 0.94763700 1 Rh Rh4 1 0.65005000 0.65005000 0.05236300 1 Rh Rh5 1 0.78424100 0.49155000 0.45064500 1 Rh Rh6 1 0.50845000 0.21575900 0.54935500 1 Rh Rh7 1 0.21575900 0.50845000 0.54935500 1 Rh Rh8 1 0.49155000 0.78424100 0.45064500 1 S S9 1 0.85883000 0.44060500 0.10076200 1 S S10 1 0.55939500 0.14117000 0.89923800 1 S S11 1 0.14117000 0.55939500 0.89923800 1 S S12 1 0.44060500 0.85883000 0.10076200 1 S S13 1 0.11725800 0.11725800 0.11167100 1 S S14 1 0.88274200 0.88274200 0.88832900 1 S S15 1 0.03295200 0.71616500 0.38566500 1 S S16 1 0.28383500 0.96704800 0.61433500 1 S S17 1 0.96704800 0.28383500 0.61433500 1 S S18 1 0.58412800 0.58412800 0.72645300 1 S S19 1 0.41587200 0.41587200 0.27354700 1 S S20 1 0.71616500 0.03295200 0.38566500 1 " 21562,mp-21562,False,0.006529177041666223,-1.8227006819062503,2000,"# generated using pymatgen data_Sm3InSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10094900 _cell_length_b 14.32220000 _cell_length_c 17.58624700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3InSe6 _chemical_formula_sum 'Sm12 In4 Se24' _cell_volume 1032.92139000 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.74896000 0.60593400 1 Sm Sm1 1 0.50000000 0.25104000 0.39406600 1 Sm Sm2 1 0.00000000 0.24896000 0.89406600 1 Sm Sm3 1 0.00000000 0.75104000 0.10593400 1 Sm Sm4 1 0.50000000 0.95933000 0.77575200 1 Sm Sm5 1 0.50000000 0.04067000 0.22424800 1 Sm Sm6 1 0.00000000 0.45933000 0.72424800 1 Sm Sm7 1 0.00000000 0.54067000 0.27575200 1 Sm Sm8 1 0.50000000 0.18681900 0.64567500 1 Sm Sm9 1 0.50000000 0.81318100 0.35432500 1 Sm Sm10 1 0.00000000 0.68681900 0.85432500 1 Sm Sm11 1 0.00000000 0.31318100 0.14567500 1 In In12 1 0.50000000 0.50000000 0.50000000 1 In In13 1 0.00000000 0.00000000 0.00000000 1 In In14 1 0.50000000 0.50000000 0.00000000 1 In In15 1 0.00000000 0.00000000 0.50000000 1 Se Se16 1 0.50000000 0.97721000 0.60436900 1 Se Se17 1 0.50000000 0.02279000 0.39563100 1 Se Se18 1 0.00000000 0.47721000 0.89563100 1 Se Se19 1 0.00000000 0.52279000 0.10436900 1 Se Se20 1 0.50000000 0.09516500 0.91270400 1 Se Se21 1 0.50000000 0.90483500 0.08729600 1 Se Se22 1 0.00000000 0.59516500 0.58729600 1 Se Se23 1 0.00000000 0.40483500 0.41270400 1 Se Se24 1 0.50000000 0.30854900 0.01989000 1 Se Se25 1 0.50000000 0.69145100 0.98011000 1 Se Se26 1 0.00000000 0.80854900 0.48011000 1 Se Se27 1 0.00000000 0.19145100 0.51989000 1 Se Se28 1 0.50000000 0.31738300 0.78515300 1 Se Se29 1 0.50000000 0.68261700 0.21484700 1 Se Se30 1 0.00000000 0.81738300 0.71484700 1 Se Se31 1 0.00000000 0.18261700 0.28515300 1 Se Se32 1 0.00000000 0.11244900 0.74834000 1 Se Se33 1 0.00000000 0.88755100 0.25166000 1 Se Se34 1 0.50000000 0.61244900 0.75166000 1 Se Se35 1 0.50000000 0.38755100 0.24834000 1 Se Se36 1 0.00000000 0.11209400 0.11697500 1 Se Se37 1 0.00000000 0.88790600 0.88302500 1 Se Se38 1 0.50000000 0.61209400 0.38302500 1 Se Se39 1 0.50000000 0.38790600 0.61697500 1 " 29835,mp-29835,False,0.0,-0.8987402043333335,2000,"# generated using pymatgen data_K2SnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.51129189 _cell_length_b 12.51129189 _cell_length_c 8.83783300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 138.85735796 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SnTe3 _chemical_formula_sum 'K8 Sn4 Te12' _cell_volume 910.19341061 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.07778000 0.92222000 0.00000000 1 K K1 1 0.42222000 0.57778000 0.50000000 1 K K2 1 0.92222000 0.07778000 0.00000000 1 K K3 1 0.57778000 0.42222000 0.50000000 1 K K4 1 0.23482700 0.76517300 0.00000000 1 K K5 1 0.73482700 0.26517300 0.50000000 1 K K6 1 0.26517300 0.73482700 0.50000000 1 K K7 1 0.76517300 0.23482700 0.00000000 1 Sn Sn8 1 0.41569800 0.58430200 0.00000000 1 Sn Sn9 1 0.08430200 0.91569800 0.50000000 1 Sn Sn10 1 0.58430200 0.41569800 0.00000000 1 Sn Sn11 1 0.91569800 0.08430200 0.50000000 1 Te Te12 1 0.33571300 0.03683200 0.68612000 1 Te Te13 1 0.53683200 0.83571300 0.81388000 1 Te Te14 1 0.16428700 0.46316800 0.18612000 1 Te Te15 1 0.96316800 0.66428700 0.31388000 1 Te Te16 1 0.66428700 0.96316800 0.31388000 1 Te Te17 1 0.46316800 0.16428700 0.18612000 1 Te Te18 1 0.83571300 0.53683200 0.81388000 1 Te Te19 1 0.03683200 0.33571300 0.68612000 1 Te Te20 1 0.83229300 0.83229300 0.66789900 1 Te Te21 1 0.33229300 0.33229300 0.83210100 1 Te Te22 1 0.66770700 0.66770700 0.16789900 1 Te Te23 1 0.16770700 0.16770700 0.33210100 1 " 545847,mp-545847,False,0.0,-2.4283848334375007,2000,"# generated using pymatgen data_LuBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87708900 _cell_length_b 3.87708900 _cell_length_c 9.27629100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuBi2BrO4 _chemical_formula_sum 'Lu1 Bi2 Br1 O4' _cell_volume 139.43952836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.73267000 1 Bi Bi2 1 0.50000000 0.50000000 0.26733000 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.85552600 1 O O5 1 0.00000000 0.50000000 0.85552600 1 O O6 1 0.50000000 0.00000000 0.14447400 1 O O7 1 0.00000000 0.50000000 0.14447400 1 " 1078799,mp-1078799,False,0.0,-3.396015133541667,2000,"# generated using pymatgen data_LiNbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54703878 _cell_length_b 5.54703878 _cell_length_c 5.54703929 _cell_angle_alpha 58.38020694 _cell_angle_beta 58.38020694 _cell_angle_gamma 58.38020592 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNbF6 _chemical_formula_sum 'Li1 Nb1 F6' _cell_volume 116.21423366 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.84303100 0.67077400 0.24214500 1 F F3 1 0.67077400 0.24214500 0.84303100 1 F F4 1 0.24214500 0.84303100 0.67077400 1 F F5 1 0.15696900 0.32922600 0.75785500 1 F F6 1 0.32922600 0.75785500 0.15696900 1 F F7 1 0.75785500 0.15696900 0.32922600 1 " 29831,mp-29831,False,0.0,-1.8560275350000002,2000,"# generated using pymatgen data_TaCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.66970663 _cell_length_b 13.66970663 _cell_length_c 6.46547754 _cell_angle_alpha 88.67992309 _cell_angle_beta 88.67992309 _cell_angle_gamma 87.20151819 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaCl5 _chemical_formula_sum 'Ta6 Cl30' _cell_volume 1206.09324243 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.77297400 0.56090200 0.52408600 1 Ta Ta1 1 0.43909800 0.22702600 0.47591400 1 Ta Ta2 1 0.22702600 0.43909800 0.47591400 1 Ta Ta3 1 0.56090200 0.77297400 0.52408600 1 Ta Ta4 1 0.10604700 0.89395300 0.00000000 1 Ta Ta5 1 0.89395300 0.10604700 0.00000000 1 Cl Cl6 1 0.66665500 0.47680100 0.74114000 1 Cl Cl7 1 0.52319900 0.33334500 0.25886000 1 Cl Cl8 1 0.33334500 0.52319900 0.25886000 1 Cl Cl9 1 0.47680100 0.66665500 0.74114000 1 Cl Cl10 1 0.79713900 0.43300400 0.30617400 1 Cl Cl11 1 0.56699600 0.20286100 0.69382600 1 Cl Cl12 1 0.95150900 0.95150900 0.20543800 1 Cl Cl13 1 0.04849100 0.04849100 0.79456200 1 Cl Cl14 1 0.76482600 0.12896700 0.22533100 1 Cl Cl15 1 0.87103300 0.23517400 0.77466900 1 Cl Cl16 1 0.23517400 0.87103300 0.77466900 1 Cl Cl17 1 0.12896700 0.76482600 0.22533100 1 Cl Cl18 1 0.81109900 0.00075400 0.79677300 1 Cl Cl19 1 0.99924600 0.18890100 0.20322700 1 Cl Cl20 1 0.18890100 0.99924600 0.20322700 1 Cl Cl21 1 0.00075400 0.81109900 0.79677300 1 Cl Cl22 1 0.71430800 0.71430800 0.72247900 1 Cl Cl23 1 0.28569200 0.28569200 0.27752100 1 Cl Cl24 1 0.53715100 0.90079200 0.74226900 1 Cl Cl25 1 0.09920800 0.46284900 0.25773100 1 Cl Cl26 1 0.46284900 0.09920800 0.25773100 1 Cl Cl27 1 0.90079200 0.53715100 0.74226900 1 Cl Cl28 1 0.66732600 0.85688200 0.30700800 1 Cl Cl29 1 0.14311800 0.33267400 0.69299200 1 Cl Cl30 1 0.33267400 0.14311800 0.69299200 1 Cl Cl31 1 0.85688200 0.66732600 0.30700800 1 Cl Cl32 1 0.61949800 0.61949800 0.32577200 1 Cl Cl33 1 0.38050200 0.38050200 0.67422800 1 Cl Cl34 1 0.43300400 0.79713900 0.30617400 1 Cl Cl35 1 0.20286100 0.56699600 0.69382600 1 " 550805,mp-550805,False,0.0,-2.48207810375,2000,"# generated using pymatgen data_LuBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85715100 _cell_length_b 3.85715100 _cell_length_c 9.01524300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuBi2ClO4 _chemical_formula_sum 'Lu1 Bi2 Cl1 O4' _cell_volume 134.12530400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.27571400 1 Bi Bi2 1 0.50000000 0.50000000 0.72428600 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.85156500 1 O O5 1 0.00000000 0.50000000 0.85156500 1 O O6 1 0.50000000 0.00000000 0.14843500 1 O O7 1 0.00000000 0.50000000 0.14843500 1 " 546082,mp-546082,False,0.0,-2.4822476858333333,2000,"# generated using pymatgen data_TmBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87136900 _cell_length_b 3.87136900 _cell_length_c 9.00831000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmBi2ClO4 _chemical_formula_sum 'Tm1 Bi2 Cl1 O4' _cell_volume 135.01202752 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.72303300 1 Bi Bi2 1 0.50000000 0.50000000 0.27696700 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15039400 1 O O5 1 0.50000000 0.00000000 0.15039400 1 O O6 1 0.00000000 0.50000000 0.84960600 1 O O7 1 0.50000000 0.00000000 0.84960600 1 " 546152,mp-546152,False,0.0,-2.431804591875001,2000,"# generated using pymatgen data_SmBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93712200 _cell_length_b 3.93712200 _cell_length_c 9.10427200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBi2ClO4 _chemical_formula_sum 'Sm1 Bi2 Cl1 O4' _cell_volume 141.12467972 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.71976200 1 Bi Bi2 1 0.50000000 0.50000000 0.28023800 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15839600 1 O O5 1 0.50000000 0.00000000 0.15839600 1 O O6 1 0.50000000 0.00000000 0.84160400 1 O O7 1 0.00000000 0.50000000 0.84160400 1 " 29821,mp-29821,False,0.0,-0.41386130340909105,2000,"# generated using pymatgen data_Gd4B3C4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61633700 _cell_length_b 3.66670821 _cell_length_c 12.00648861 _cell_angle_alpha 92.63755921 _cell_angle_beta 98.29641162 _cell_angle_gamma 90.18544904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd4B3C4 _chemical_formula_sum 'Gd4 B3 C4' _cell_volume 157.36579313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.20913000 0.97658900 0.34920900 1 Gd Gd1 1 0.79087000 0.02341100 0.65079100 1 Gd Gd2 1 0.60561600 0.44565700 0.13656600 1 Gd Gd3 1 0.39438400 0.55434300 0.86343400 1 B B4 1 0.00000000 0.00000000 0.00000000 1 B B5 1 0.79338500 0.49192400 0.45472100 1 B B6 1 0.20661500 0.50807600 0.54527900 1 C C7 1 0.09709700 0.94348400 0.12156300 1 C C8 1 0.90290300 0.05651600 0.87843700 1 C C9 1 0.70212800 0.47220700 0.33037200 1 C C10 1 0.29787200 0.52779300 0.66962800 1 " 567207,mp-567207,False,0.0065849619999998055,-0.2651566653333333,2000,"# generated using pymatgen data_SrIn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63147534 _cell_length_b 6.63147534 _cell_length_c 10.08940568 _cell_angle_alpha 67.06925636 _cell_angle_beta 67.06925636 _cell_angle_gamma 46.80226990 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn4 _chemical_formula_sum 'Sr2 In8' _cell_volume 292.85745845 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.83395800 0.83395800 0.70883600 1 Sr Sr1 1 0.16604200 0.16604200 0.29116400 1 In In2 1 0.15268600 0.15268600 0.64986900 1 In In3 1 0.56455100 0.56455100 0.10066600 1 In In4 1 0.84731400 0.84731400 0.35013100 1 In In5 1 0.42255400 0.42255400 0.42341700 1 In In6 1 0.43544900 0.43544900 0.89933400 1 In In7 1 0.84955100 0.84955100 0.05201300 1 In In8 1 0.57744600 0.57744600 0.57658300 1 In In9 1 0.15044900 0.15044900 0.94798700 1 " 29816,mp-29816,False,0.0,-0.45969821916666687,2000,"# generated using pymatgen data_Ag2HgO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38898200 _cell_length_b 6.38898200 _cell_length_c 8.47689900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2HgO2 _chemical_formula_sum 'Ag8 Hg4 O8' _cell_volume 346.01931165 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.49864500 0.74481900 0.62769900 1 Ag Ag1 1 0.99864500 0.75518100 0.62230100 1 Ag Ag2 1 0.24481900 0.00135500 0.87769900 1 Ag Ag3 1 0.75518100 0.99864500 0.37769900 1 Ag Ag4 1 0.25518100 0.50135500 0.87230100 1 Ag Ag5 1 0.00135500 0.24481900 0.12230100 1 Ag Ag6 1 0.50135500 0.25518100 0.12769900 1 Ag Ag7 1 0.74481900 0.49864500 0.37230100 1 Hg Hg8 1 0.21784300 0.21784300 0.50000000 1 Hg Hg9 1 0.28215700 0.71784300 0.25000000 1 Hg Hg10 1 0.71784300 0.28215700 0.75000000 1 Hg Hg11 1 0.78215700 0.78215700 0.00000000 1 O O12 1 0.24777600 0.62689600 0.48542600 1 O O13 1 0.75222400 0.37310400 0.98542600 1 O O14 1 0.62689600 0.24777600 0.51457400 1 O O15 1 0.12689600 0.25222400 0.73542600 1 O O16 1 0.74777600 0.87310400 0.76457400 1 O O17 1 0.37310400 0.75222400 0.01457400 1 O O18 1 0.87310400 0.74777600 0.23542600 1 O O19 1 0.25222400 0.12689600 0.26457400 1 " 562412,mp-562412,False,0.007122469621212435,-1.3576547750000003,2000,"# generated using pymatgen data_Ag3F8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.40149300 _cell_length_b 5.23278400 _cell_length_c 7.16939685 _cell_angle_alpha 50.53139726 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3F8 _chemical_formula_sum 'Ag6 F16' _cell_volume 330.20168187 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.31607700 0.75459100 0.97476900 1 Ag Ag1 1 0.68392300 0.24540900 0.02523100 1 Ag Ag2 1 0.81607700 0.24540900 0.52523100 1 Ag Ag3 1 0.18392300 0.75459100 0.47476900 1 Ag Ag4 1 0.00000000 0.50000000 0.00000000 1 Ag Ag5 1 0.50000000 0.50000000 0.50000000 1 F F6 1 0.91238500 0.95674200 0.82674300 1 F F7 1 0.71743400 0.54572000 0.24021000 1 F F8 1 0.08761500 0.04325800 0.17325700 1 F F9 1 0.58761500 0.95674200 0.32674300 1 F F10 1 0.53487800 0.41141700 0.83354200 1 F F11 1 0.32915200 0.91516200 0.28531600 1 F F12 1 0.67084800 0.08483800 0.71468400 1 F F13 1 0.28256600 0.45428000 0.75979000 1 F F14 1 0.17084800 0.91516200 0.78531600 1 F F15 1 0.78256600 0.54572000 0.74021000 1 F F16 1 0.03487800 0.58858300 0.66645800 1 F F17 1 0.46512200 0.58858300 0.16645800 1 F F18 1 0.21743400 0.45428000 0.25979000 1 F F19 1 0.96512200 0.41141700 0.33354200 1 F F20 1 0.41238500 0.04325800 0.67325700 1 F F21 1 0.82915200 0.08483800 0.21468400 1 " 546266,mp-546266,False,0.0,-2.3272039668750013,2000,"# generated using pymatgen data_DyBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94574400 _cell_length_b 3.94574400 _cell_length_c 9.70746700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBi2IO4 _chemical_formula_sum 'Dy1 Bi2 I1 O4' _cell_volume 151.13454137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.25655900 1 Bi Bi2 1 0.50000000 0.50000000 0.74344100 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.85783900 1 O O5 1 0.00000000 0.50000000 0.85783900 1 O O6 1 0.50000000 0.00000000 0.14216100 1 O O7 1 0.00000000 0.50000000 0.14216100 1 " 561312,mp-561312,False,0.0,-3.27097072855,2000,"# generated using pymatgen data_KHfCuF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71750923 _cell_length_b 7.71750923 _cell_length_c 10.15720200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.19317363 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHfCuF7 _chemical_formula_sum 'K4 Hf4 Cu4 F28' _cell_volume 556.07073871 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.15824900 0.36283600 0.25000000 1 K K1 1 0.36283600 0.15824900 0.75000000 1 K K2 1 0.63716400 0.84175100 0.25000000 1 K K3 1 0.84175100 0.63716400 0.75000000 1 Hf Hf4 1 0.86719200 0.13280800 0.56997100 1 Hf Hf5 1 0.13280800 0.86719200 0.06997100 1 Hf Hf6 1 0.13280800 0.86719200 0.43002900 1 Hf Hf7 1 0.86719200 0.13280800 0.93002900 1 Cu Cu8 1 0.36371100 0.63628900 0.92909100 1 Cu Cu9 1 0.63628900 0.36371100 0.07090900 1 Cu Cu10 1 0.63628900 0.36371100 0.42909100 1 Cu Cu11 1 0.36371100 0.63628900 0.57090900 1 F F12 1 0.29245300 0.70754700 0.11004700 1 F F13 1 0.00170600 0.27214200 0.75000000 1 F F14 1 0.72785800 0.99829400 0.75000000 1 F F15 1 0.90055200 0.64699000 0.48564100 1 F F16 1 0.35301000 0.09944800 0.48564100 1 F F17 1 0.22028400 0.77971600 0.88648500 1 F F18 1 0.02447800 0.97552200 0.88715100 1 F F19 1 0.90055200 0.64699000 0.01435900 1 F F20 1 0.09944800 0.35301000 0.51435900 1 F F21 1 0.35301000 0.09944800 0.01435900 1 F F22 1 0.42004000 0.57996000 0.75000000 1 F F23 1 0.09944800 0.35301000 0.98564100 1 F F24 1 0.64699000 0.90055200 0.51435900 1 F F25 1 0.70754700 0.29245300 0.61004700 1 F F26 1 0.99829400 0.72785800 0.25000000 1 F F27 1 0.97552200 0.02447800 0.11284900 1 F F28 1 0.29245300 0.70754700 0.38995300 1 F F29 1 0.27214200 0.00170600 0.25000000 1 F F30 1 0.70754700 0.29245300 0.88995300 1 F F31 1 0.77971600 0.22028400 0.38648500 1 F F32 1 0.50000000 0.50000000 0.00000000 1 F F33 1 0.97552200 0.02447800 0.38715100 1 F F34 1 0.64699000 0.90055200 0.98564100 1 F F35 1 0.77971600 0.22028400 0.11351500 1 F F36 1 0.57996000 0.42004000 0.25000000 1 F F37 1 0.02447800 0.97552200 0.61284900 1 F F38 1 0.22028400 0.77971600 0.61351500 1 F F39 1 0.50000000 0.50000000 0.50000000 1 " 550635,mp-550635,False,0.0,-2.3344608368750004,2000,"# generated using pymatgen data_LuBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90323300 _cell_length_b 3.90323300 _cell_length_c 9.69547100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuBi2IO4 _chemical_formula_sum 'Lu1 Bi2 I1 O4' _cell_volume 147.71270982 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.25397300 1 Bi Bi2 1 0.50000000 0.50000000 0.74602700 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.86261300 1 O O5 1 0.00000000 0.50000000 0.86261300 1 O O6 1 0.50000000 0.00000000 0.13738700 1 O O7 1 0.00000000 0.50000000 0.13738700 1 " 29815,mp-29815,False,0.0,-1.0628204116666662,2000,"# generated using pymatgen data_LaAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.75411205 _cell_length_b 9.75411205 _cell_length_c 9.14267309 _cell_angle_alpha 62.07690775 _cell_angle_beta 62.07690775 _cell_angle_gamma 96.76883782 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAs2 _chemical_formula_sum 'La8 As16' _cell_volume 612.51356085 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.70155900 0.09835600 0.78320500 1 La La1 1 0.09835600 0.70155900 0.28320500 1 La La2 1 0.88628700 0.32663300 0.17992200 1 La La3 1 0.32663300 0.88628700 0.67992200 1 La La4 1 0.72840700 0.64489500 0.88195600 1 La La5 1 0.64489500 0.72840700 0.38195600 1 La La6 1 0.25083700 0.33292700 0.57558300 1 La La7 1 0.33292700 0.25083700 0.07558300 1 As As8 1 0.59869400 0.34658600 0.53898700 1 As As9 1 0.34658600 0.59869400 0.03898700 1 As As10 1 0.71308500 0.46506200 0.67476300 1 As As11 1 0.46506200 0.71308500 0.17476300 1 As As12 1 0.33543300 0.08000500 0.86579300 1 As As13 1 0.08000500 0.33543300 0.36579300 1 As As14 1 0.04698000 0.54909300 0.70949200 1 As As15 1 0.54909300 0.04698000 0.20949200 1 As As16 1 0.87251700 0.12726900 0.99917800 1 As As17 1 0.12726900 0.87251700 0.49917800 1 As As18 1 0.95668700 0.00236700 0.24953800 1 As As19 1 0.00236700 0.95668700 0.74953800 1 As As20 1 0.52331900 0.26915000 0.27335600 1 As As21 1 0.26915000 0.52331900 0.77335600 1 As As22 1 0.69027500 0.92845800 0.56736700 1 As As23 1 0.92845800 0.69027500 0.06736700 1 " 29812,mp-29812,False,0.03641214666666581,-2.2696782738888888,2000,"# generated using pymatgen data_Ba2CoCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18976800 _cell_length_b 9.23340100 _cell_length_c 15.86150469 _cell_angle_alpha 54.53913242 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoCl6 _chemical_formula_sum 'Ba8 Co4 Cl24' _cell_volume 976.95629763 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.39049500 0.06640500 0.79498500 1 Ba Ba1 1 0.89049500 0.93359500 0.70501500 1 Ba Ba2 1 0.60950500 0.93359500 0.20501500 1 Ba Ba3 1 0.10950500 0.06640500 0.29498500 1 Ba Ba4 1 0.27988700 0.47318400 0.90448600 1 Ba Ba5 1 0.77988700 0.52681600 0.59551400 1 Ba Ba6 1 0.72011300 0.52681600 0.09551400 1 Ba Ba7 1 0.22011300 0.47318400 0.40448600 1 Co Co8 1 0.85708900 0.20049500 0.93225200 1 Co Co9 1 0.35708900 0.79950500 0.56774800 1 Co Co10 1 0.14291100 0.79950500 0.06774800 1 Co Co11 1 0.64291100 0.20049500 0.43225200 1 Cl Cl12 1 0.57920600 0.21304700 0.96128000 1 Cl Cl13 1 0.07920600 0.78695300 0.53872000 1 Cl Cl14 1 0.42079400 0.78695300 0.03872000 1 Cl Cl15 1 0.92079400 0.21304700 0.46128000 1 Cl Cl16 1 0.41951700 0.49584600 0.70305200 1 Cl Cl17 1 0.91951700 0.50415400 0.79694800 1 Cl Cl18 1 0.58048300 0.50415400 0.29694800 1 Cl Cl19 1 0.08048300 0.49584600 0.20305200 1 Cl Cl20 1 0.92835900 0.25019000 0.06992600 1 Cl Cl21 1 0.42835900 0.74981000 0.43007400 1 Cl Cl22 1 0.07164100 0.74981000 0.93007400 1 Cl Cl23 1 0.57164100 0.25019000 0.56992600 1 Cl Cl24 1 0.35432800 0.12769700 0.42729200 1 Cl Cl25 1 0.85432800 0.87230300 0.07270800 1 Cl Cl26 1 0.64567200 0.87230300 0.57270800 1 Cl Cl27 1 0.14567200 0.12769700 0.92729200 1 Cl Cl28 1 0.10098200 0.28611300 0.63358200 1 Cl Cl29 1 0.60098200 0.71388700 0.86641800 1 Cl Cl30 1 0.89901800 0.71388700 0.36641800 1 Cl Cl31 1 0.39901800 0.28611300 0.13358200 1 Cl Cl32 1 0.23331100 0.85907800 0.19720600 1 Cl Cl33 1 0.73331100 0.14092200 0.30279400 1 Cl Cl34 1 0.76668900 0.14092200 0.80279400 1 Cl Cl35 1 0.26668900 0.85907800 0.69720600 1 " 550566,mp-550566,False,0.0,-2.195155621875,2000,"# generated using pymatgen data_EuBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93275600 _cell_length_b 3.93275600 _cell_length_c 9.14150700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuBi2ClO4 _chemical_formula_sum 'Eu1 Bi2 Cl1 O4' _cell_volume 141.38775569 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.71862500 1 Bi Bi2 1 0.50000000 0.50000000 0.28137500 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15998700 1 O O5 1 0.50000000 0.00000000 0.15998700 1 O O6 1 0.00000000 0.50000000 0.84001300 1 O O7 1 0.50000000 0.00000000 0.84001300 1 " 1078834,mp-1078834,False,0.0,-2.401949151666667,2000,"# generated using pymatgen data_LiRuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46606294 _cell_length_b 5.46606294 _cell_length_c 5.46606302 _cell_angle_alpha 55.86518778 _cell_angle_beta 55.86518778 _cell_angle_gamma 55.86517694 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiRuF6 _chemical_formula_sum 'Li1 Ru1 F6' _cell_volume 104.41180679 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Ru Ru1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.36734800 0.10840600 0.76332100 1 F F3 1 0.76332100 0.36734800 0.10840600 1 F F4 1 0.10840600 0.76332100 0.36734800 1 F F5 1 0.63265200 0.89159400 0.23667900 1 F F6 1 0.23667900 0.63265200 0.89159400 1 F F7 1 0.89159400 0.23667900 0.63265200 1 " 29811,mp-29811,False,0.0,-0.9794908939999999,2000,"# generated using pymatgen data_Hf3P3Pd4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80818100 _cell_length_b 10.05877700 _cell_length_c 16.47941900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3P3Pd4 _chemical_formula_sum 'Hf12 P12 Pd16' _cell_volume 631.25474855 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.25000000 0.91205400 0.06110500 1 Hf Hf1 1 0.75000000 0.08794600 0.93889500 1 Hf Hf2 1 0.75000000 0.41205400 0.43889500 1 Hf Hf3 1 0.25000000 0.58794600 0.56110500 1 Hf Hf4 1 0.25000000 0.61815000 0.95223000 1 Hf Hf5 1 0.75000000 0.38185000 0.04777000 1 Hf Hf6 1 0.75000000 0.11815000 0.54777000 1 Hf Hf7 1 0.25000000 0.88185000 0.45223000 1 Hf Hf8 1 0.25000000 0.47879900 0.76039700 1 Hf Hf9 1 0.75000000 0.52120100 0.23960300 1 Hf Hf10 1 0.75000000 0.97879900 0.73960300 1 Hf Hf11 1 0.25000000 0.02120100 0.26039700 1 P P12 1 0.25000000 0.10984700 0.82317600 1 P P13 1 0.75000000 0.89015300 0.17682400 1 P P14 1 0.75000000 0.60984700 0.67682400 1 P P15 1 0.25000000 0.39015300 0.32317600 1 P P16 1 0.25000000 0.96675900 0.61351500 1 P P17 1 0.75000000 0.03324100 0.38648500 1 P P18 1 0.75000000 0.46675900 0.88648500 1 P P19 1 0.25000000 0.53324100 0.11351500 1 P P20 1 0.25000000 0.32046400 0.54316300 1 P P21 1 0.75000000 0.67953600 0.45683700 1 P P22 1 0.75000000 0.82046400 0.95683700 1 P P23 1 0.25000000 0.17953600 0.04316300 1 Pd Pd24 1 0.25000000 0.31088000 0.17576900 1 Pd Pd25 1 0.75000000 0.68912000 0.82423100 1 Pd Pd26 1 0.75000000 0.81088000 0.32423100 1 Pd Pd27 1 0.25000000 0.18912000 0.67576900 1 Pd Pd28 1 0.25000000 0.73171400 0.20575700 1 Pd Pd29 1 0.75000000 0.26828600 0.79424300 1 Pd Pd30 1 0.75000000 0.23171400 0.29424300 1 Pd Pd31 1 0.25000000 0.76828600 0.70575700 1 Pd Pd32 1 0.25000000 0.61742400 0.37181300 1 Pd Pd33 1 0.75000000 0.38257600 0.62818700 1 Pd Pd34 1 0.75000000 0.11742400 0.12818700 1 Pd Pd35 1 0.25000000 0.88257600 0.87181300 1 Pd Pd36 1 0.25000000 0.18117900 0.41949800 1 Pd Pd37 1 0.75000000 0.81882100 0.58050200 1 Pd Pd38 1 0.75000000 0.68117900 0.08050200 1 Pd Pd39 1 0.25000000 0.31882100 0.91949800 1 " 546350,mp-546350,False,0.0,-2.4293765792708335,2000,"# generated using pymatgen data_TmBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89030400 _cell_length_b 3.89030400 _cell_length_c 9.25956300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmBi2BrO4 _chemical_formula_sum 'Tm1 Bi2 Br1 O4' _cell_volume 140.13853411 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.26865400 1 Bi Bi2 1 0.50000000 0.50000000 0.73134600 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.14625200 1 O O5 1 0.00000000 0.50000000 0.85374800 1 O O6 1 0.50000000 0.00000000 0.14625200 1 O O7 1 0.50000000 0.00000000 0.85374800 1 " 21728,mp-21728,False,0.043195791969716346,-1.5843852921969699,2000,"# generated using pymatgen data_TlV3Cu5O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20380200 _cell_length_b 8.32024643 _cell_length_c 10.92776772 _cell_angle_alpha 97.56220625 _cell_angle_beta 92.73746584 _cell_angle_gamma 90.68546568 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlV3Cu5O13 _chemical_formula_sum 'Tl2 V6 Cu10 O26' _cell_volume 558.42153745 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.75065600 0.47927500 0.59413600 1 Tl Tl1 1 0.24934400 0.52072500 0.40586400 1 V V2 1 0.25990500 0.17945300 0.12051500 1 V V3 1 0.74009500 0.82054700 0.87948500 1 V V4 1 0.76047700 0.87952800 0.50556500 1 V V5 1 0.23952300 0.12047200 0.49443500 1 V V6 1 0.74334600 0.52816400 0.20846000 1 V V7 1 0.25665400 0.47183600 0.79154000 1 Cu Cu8 1 0.25540000 0.80862000 0.64819900 1 Cu Cu9 1 0.74460000 0.19138000 0.35180100 1 Cu Cu10 1 0.50508800 0.10593500 0.77014300 1 Cu Cu11 1 0.26614500 0.85437500 0.94113100 1 Cu Cu12 1 0.00280900 0.10375900 0.77281900 1 Cu Cu13 1 0.99719100 0.89624100 0.22718100 1 Cu Cu14 1 0.77027200 0.39464700 0.89362200 1 Cu Cu15 1 0.22972800 0.60535300 0.10637800 1 Cu Cu16 1 0.73385500 0.14562500 0.05886900 1 Cu Cu17 1 0.49491200 0.89406500 0.22985700 1 O O18 1 0.54567700 0.75531600 0.51998000 1 O O19 1 0.45432300 0.24468400 0.48002000 1 O O20 1 0.00498900 0.22594500 0.46469100 1 O O21 1 0.99501100 0.77405500 0.53530900 1 O O22 1 0.02113000 0.11790200 0.18646800 1 O O23 1 0.97887000 0.88209800 0.81353200 1 O O24 1 0.72742700 0.91187500 0.03222100 1 O O25 1 0.27257300 0.08812500 0.96777900 1 O O26 1 0.74527600 0.04027800 0.61778600 1 O O27 1 0.25472400 0.95972200 0.38221400 1 O O28 1 0.76102200 0.61852000 0.88424800 1 O O29 1 0.23897800 0.38148000 0.11575200 1 O O30 1 0.76734800 0.15716000 0.88034400 1 O O31 1 0.23265200 0.84284000 0.11965600 1 O O32 1 0.73143400 0.38301400 0.07417500 1 O O33 1 0.26856600 0.61698600 0.92582500 1 O O34 1 0.47757900 0.34328700 0.78321700 1 O O35 1 0.52242100 0.65671300 0.21678300 1 O O36 1 0.75689200 0.94918200 0.34106000 1 O O37 1 0.24310800 0.05081800 0.65894000 1 O O38 1 0.25260100 0.57902300 0.66705400 1 O O39 1 0.74739900 0.42097700 0.33294600 1 O O40 1 0.51237900 0.13126400 0.20145500 1 O O41 1 0.02345000 0.34170600 0.78138700 1 O O42 1 0.48762100 0.86873600 0.79854500 1 O O43 1 0.97655000 0.65829400 0.21861300 1 " 546621,mp-546621,False,0.0,-2.4237198859375013,2000,"# generated using pymatgen data_ErBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89870600 _cell_length_b 3.89870600 _cell_length_c 9.28695900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErBi2BrO4 _chemical_formula_sum 'Er1 Bi2 Br1 O4' _cell_volume 141.16092681 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.73148700 1 Bi Bi2 1 0.50000000 0.50000000 0.26851300 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.85297400 1 O O5 1 0.50000000 0.00000000 0.14702600 1 O O6 1 0.00000000 0.50000000 0.14702600 1 O O7 1 0.00000000 0.50000000 0.85297400 1 " 697974,mp-697974,False,0.0,-2.2832061705,2000,"# generated using pymatgen data_SmP3H5NO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05823200 _cell_length_b 7.82554333 _cell_length_c 8.71226354 _cell_angle_alpha 73.46728227 _cell_angle_beta 73.82020880 _cell_angle_gamma 82.12151140 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmP3H5NO10 _chemical_formula_sum 'Sm2 P6 H10 N2 O20' _cell_volume 442.17738591 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.22954000 0.62977000 0.00746700 1 Sm Sm1 1 0.77046000 0.37023000 0.99253300 1 P P2 1 0.32634500 0.30740600 0.84015000 1 P P3 1 0.67365500 0.69259400 0.15985000 1 P P4 1 0.14965100 0.03742700 0.13436600 1 P P5 1 0.85034900 0.96257300 0.86563400 1 P P6 1 0.33150400 0.22792700 0.30784200 1 P P7 1 0.66849600 0.77207300 0.69215800 1 H H8 1 0.31038200 0.19852000 0.57244200 1 H H9 1 0.68961800 0.80148000 0.42755800 1 H H10 1 0.17991500 0.82654100 0.56990400 1 H H11 1 0.82008500 0.17345900 0.43009600 1 H H12 1 0.13870500 0.61080800 0.63387900 1 H H13 1 0.86129500 0.38919200 0.36612100 1 H H14 1 0.34933400 0.68635400 0.48162400 1 H H15 1 0.65066600 0.31364600 0.51837600 1 H H16 1 0.12743900 0.72694900 0.43968100 1 H H17 1 0.87256100 0.27305100 0.56031900 1 N N18 1 0.19863900 0.71091500 0.53164500 1 N N19 1 0.80136100 0.28908500 0.46835500 1 O O20 1 0.40761700 0.29677900 0.66309900 1 O O21 1 0.59238300 0.70322100 0.33690100 1 O O22 1 0.46326400 0.37212400 0.91903700 1 O O23 1 0.53673600 0.62787600 0.08096300 1 O O24 1 0.13061000 0.42504400 0.87046900 1 O O25 1 0.86939000 0.57495600 0.12953100 1 O O26 1 0.28087100 0.10170900 0.94715700 1 O O27 1 0.71912900 0.89829100 0.05284300 1 O O28 1 0.04068300 0.85002500 0.84106700 1 O O29 1 0.95931700 0.14997500 0.15893300 1 O O30 1 0.14161700 0.83724400 0.17129600 1 O O31 1 0.85838300 0.16275600 0.82870400 1 O O32 1 0.28229800 0.06388300 0.24722100 1 O O33 1 0.71770200 0.93611700 0.75277900 1 O O34 1 0.44747100 0.75578200 0.74821500 1 O O35 1 0.55252900 0.24421800 0.25178500 1 O O36 1 0.20334500 0.39370800 0.25232600 1 O O37 1 0.79665500 0.60629200 0.74767400 1 O O38 1 0.25807700 0.14315400 0.50011900 1 O O39 1 0.74192300 0.85684600 0.49988100 1 " 561125,mp-561125,False,0.0,-3.270336651071429,2000,"# generated using pymatgen data_Ba5P3BrO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.52349251 _cell_length_b 10.52349251 _cell_length_c 7.76466400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000322 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5P3BrO12 _chemical_formula_sum 'Ba10 P6 Br2 O24' _cell_volume 744.68580863 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.50048200 1 Ba Ba1 1 0.01213100 0.26603000 0.25000000 1 Ba Ba2 1 0.26603000 0.25389800 0.75000000 1 Ba Ba3 1 0.73397000 0.74610200 0.25000000 1 Ba Ba4 1 0.33333300 0.66666700 0.00048200 1 Ba Ba5 1 0.98786900 0.73397000 0.75000000 1 Ba Ba6 1 0.74610200 0.01213100 0.75000000 1 Ba Ba7 1 0.25389800 0.98786900 0.25000000 1 Ba Ba8 1 0.33333300 0.66666700 0.49951800 1 Ba Ba9 1 0.66666700 0.33333300 0.99951800 1 P P10 1 0.62898800 0.03727700 0.25000000 1 P P11 1 0.37101200 0.96272300 0.75000000 1 P P12 1 0.59171100 0.62898800 0.75000000 1 P P13 1 0.03727700 0.40828900 0.75000000 1 P P14 1 0.96272300 0.59171100 0.25000000 1 P P15 1 0.40828900 0.37101200 0.25000000 1 Br Br16 1 0.00000000 0.00000000 0.00000000 1 Br Br17 1 0.00000000 0.00000000 0.50000000 1 O O18 1 0.35859900 0.27157900 0.08664800 1 O O19 1 0.65387000 0.52162200 0.75000000 1 O O20 1 0.34613000 0.47837800 0.25000000 1 O O21 1 0.58047400 0.46021000 0.25000000 1 O O22 1 0.72842100 0.08701900 0.41335200 1 O O23 1 0.35859900 0.27157900 0.41335200 1 O O24 1 0.53979000 0.12026400 0.25000000 1 O O25 1 0.27157900 0.91298100 0.91335200 1 O O26 1 0.52162200 0.86775200 0.25000000 1 O O27 1 0.08701900 0.35859900 0.58664800 1 O O28 1 0.27157900 0.91298100 0.58664800 1 O O29 1 0.13224800 0.65387000 0.25000000 1 O O30 1 0.91298100 0.64140100 0.41335200 1 O O31 1 0.87973600 0.41952600 0.25000000 1 O O32 1 0.12026400 0.58047400 0.75000000 1 O O33 1 0.64140100 0.72842100 0.91335200 1 O O34 1 0.41952600 0.53979000 0.75000000 1 O O35 1 0.08701900 0.35859900 0.91335200 1 O O36 1 0.46021000 0.87973600 0.75000000 1 O O37 1 0.64140100 0.72842100 0.58664800 1 O O38 1 0.86775200 0.34613000 0.75000000 1 O O39 1 0.72842100 0.08701900 0.08664800 1 O O40 1 0.47837800 0.13224800 0.75000000 1 O O41 1 0.91298100 0.64140100 0.08664800 1 " 669435,mp-669435,False,0.878447509940476,-1.902215817928571,2000,"# generated using pymatgen data_KLaCO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92842300 _cell_length_b 5.95890900 _cell_length_c 16.66513300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaCO4 _chemical_formula_sum 'K4 La4 C4 O16' _cell_volume 588.72803977 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.50000000 0.42360500 1 K K1 1 0.25000000 0.50000000 0.57639500 1 K K2 1 0.75000000 0.00000000 0.57639500 1 K K3 1 0.25000000 0.00000000 0.42360500 1 La La4 1 0.25000000 0.50000000 0.92775300 1 La La5 1 0.75000000 0.50000000 0.07224700 1 La La6 1 0.75000000 0.00000000 0.92775300 1 La La7 1 0.25000000 0.00000000 0.07224700 1 C C8 1 0.75000000 0.50000000 0.23685500 1 C C9 1 0.25000000 0.50000000 0.76314500 1 C C10 1 0.25000000 0.00000000 0.23685500 1 C C11 1 0.75000000 0.00000000 0.76314500 1 O O12 1 0.25000000 0.00000000 0.57690800 1 O O13 1 0.75000000 0.00000000 0.42309200 1 O O14 1 0.38965000 0.87528500 0.20454000 1 O O15 1 0.61035000 0.37528500 0.20454000 1 O O16 1 0.38965000 0.62471500 0.79546000 1 O O17 1 0.11035000 0.12471500 0.20454000 1 O O18 1 0.50972400 0.75000000 0.00000000 1 O O19 1 0.00972400 0.75000000 0.00000000 1 O O20 1 0.61035000 0.12471500 0.79546000 1 O O21 1 0.88965000 0.87528500 0.79546000 1 O O22 1 0.25000000 0.50000000 0.42309200 1 O O23 1 0.99027600 0.25000000 0.00000000 1 O O24 1 0.75000000 0.50000000 0.57690800 1 O O25 1 0.11035000 0.37528500 0.79546000 1 O O26 1 0.49027600 0.25000000 0.00000000 1 O O27 1 0.88965000 0.62471500 0.20454000 1 " 22051,mp-22051,False,0.0,-0.7374937150000006,2000,"# generated using pymatgen data_LuGeRu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29969100 _cell_length_b 6.90726000 _cell_length_c 7.33111500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuGeRu _chemical_formula_sum 'Lu4 Ge4 Ru4' _cell_volume 217.72739768 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.25000000 0.49465300 0.69103700 1 Lu Lu1 1 0.75000000 0.00534700 0.19103700 1 Lu Lu2 1 0.75000000 0.50534700 0.30896300 1 Lu Lu3 1 0.25000000 0.99465300 0.80896300 1 Ge Ge4 1 0.75000000 0.70653100 0.88858700 1 Ge Ge5 1 0.25000000 0.79346900 0.38858700 1 Ge Ge6 1 0.25000000 0.29346900 0.11141300 1 Ge Ge7 1 0.75000000 0.20653100 0.61141300 1 Ru Ru8 1 0.75000000 0.84222500 0.56151500 1 Ru Ru9 1 0.75000000 0.34222500 0.93848500 1 Ru Ru10 1 0.25000000 0.65777500 0.06151500 1 Ru Ru11 1 0.25000000 0.15777500 0.43848500 1 " 551900,mp-551900,False,0.0,-2.3453180490625005,2000,"# generated using pymatgen data_PrBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99348400 _cell_length_b 3.99348400 _cell_length_c 9.46534400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrBi2BrO4 _chemical_formula_sum 'Pr1 Bi2 Br1 O4' _cell_volume 150.95249643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.72813900 1 Bi Bi2 1 0.50000000 0.50000000 0.27186100 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.84283300 1 O O5 1 0.00000000 0.50000000 0.15716700 1 O O6 1 0.50000000 0.00000000 0.15716700 1 O O7 1 0.50000000 0.00000000 0.84283300 1 " 22249,mp-22249,False,0.0,-1.0467761975000005,2000,"# generated using pymatgen data_CeSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65769700 _cell_length_b 7.34159100 _cell_length_c 7.83682300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSbRh _chemical_formula_sum 'Ce4 Sb4 Rh4' _cell_volume 267.97942877 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.51354500 0.19843600 1 Ce Ce1 1 0.75000000 0.48645500 0.80156400 1 Ce Ce2 1 0.25000000 0.01354500 0.30156400 1 Ce Ce3 1 0.75000000 0.98645500 0.69843600 1 Sb Sb4 1 0.25000000 0.18568700 0.90851700 1 Sb Sb5 1 0.75000000 0.31431300 0.40851700 1 Sb Sb6 1 0.25000000 0.68568700 0.59148300 1 Sb Sb7 1 0.75000000 0.81431300 0.09148300 1 Rh Rh8 1 0.75000000 0.21378200 0.07699200 1 Rh Rh9 1 0.25000000 0.28621800 0.57699200 1 Rh Rh10 1 0.75000000 0.71378200 0.42300800 1 Rh Rh11 1 0.25000000 0.78621800 0.92300800 1 " 542807,mp-542807,False,0.01633729522727201,-1.1514144213636361,2000,"# generated using pymatgen data_Cu2Te2Br2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98172100 _cell_length_b 7.98172100 _cell_length_c 6.42250000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2Te2Br2O5 _chemical_formula_sum 'Cu4 Te4 Br4 O10' _cell_volume 409.16379586 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.72423400 0.53450100 0.15306500 1 Cu Cu1 1 0.46549900 0.72423400 0.84693500 1 Cu Cu2 1 0.53450100 0.27576600 0.84693500 1 Cu Cu3 1 0.27576600 0.46549900 0.15306500 1 Te Te4 1 0.63620800 0.18058400 0.36562200 1 Te Te5 1 0.81941600 0.63620800 0.63437800 1 Te Te6 1 0.18058400 0.36379200 0.63437800 1 Te Te7 1 0.36379200 0.81941600 0.36562200 1 Br Br8 1 0.91532300 0.76531500 0.18682500 1 Br Br9 1 0.23468500 0.91532300 0.81317500 1 Br Br10 1 0.76531500 0.08467700 0.81317500 1 Br Br11 1 0.08467700 0.23468500 0.18682500 1 O O12 1 0.57014600 0.33101600 0.14172400 1 O O13 1 0.66898400 0.57014600 0.85827600 1 O O14 1 0.33101600 0.42985400 0.85827600 1 O O15 1 0.42985400 0.66898400 0.14172400 1 O O16 1 0.46442500 0.24166400 0.55902300 1 O O17 1 0.75833600 0.46442500 0.44097700 1 O O18 1 0.24166400 0.53557500 0.44097700 1 O O19 1 0.53557500 0.75833600 0.55902300 1 O O20 1 0.50000000 0.00000000 0.24126300 1 O O21 1 0.00000000 0.50000000 0.75873700 1 " 567826,mp-567826,False,0.1483362033333333,0.1483362033333333,2000,"# generated using pymatgen data_Sr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73228142 _cell_length_b 6.73228142 _cell_length_c 6.73228142 _cell_angle_alpha 106.34092465 _cell_angle_beta 106.34092465 _cell_angle_gamma 115.93145701 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr _chemical_formula_sum Sr4 _cell_volume 232.62588580 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.67024400 0.17024400 0.84048900 1 Sr Sr1 1 0.32975600 0.82975600 0.15951100 1 Sr Sr2 1 0.82975600 0.67024400 0.50000000 1 Sr Sr3 1 0.17024400 0.32975600 0.50000000 1 " 542752,mp-542752,False,0.0,-0.5130390559090912,2000,"# generated using pymatgen data_Ce4Co2Sn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37309341 _cell_length_b 7.37309341 _cell_length_c 10.99466943 _cell_angle_alpha 53.94571322 _cell_angle_beta 53.94571322 _cell_angle_gamma 34.93270421 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4Co2Sn5 _chemical_formula_sum 'Ce4 Co2 Sn5' _cell_volume 269.33839208 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.06824500 0.06824500 0.77794700 1 Ce Ce1 1 0.93175500 0.93175500 0.22205300 1 Ce Ce2 1 0.33351800 0.33351800 0.78075900 1 Ce Ce3 1 0.66648200 0.66648200 0.21924100 1 Co Co4 1 0.76521900 0.76521900 0.65138100 1 Co Co5 1 0.23478100 0.23478100 0.34861900 1 Sn Sn6 1 0.37467400 0.37467400 0.04661400 1 Sn Sn7 1 0.62532600 0.62532600 0.95338600 1 Sn Sn8 1 0.00000000 0.00000000 0.50000000 1 Sn Sn9 1 0.35006200 0.35006200 0.47450300 1 Sn Sn10 1 0.64993800 0.64993800 0.52549700 1 " 552008,mp-552008,False,0.0,-2.46823553625,2000,"# generated using pymatgen data_DyBi2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89735200 _cell_length_b 3.89735200 _cell_length_c 9.07588200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBi2ClO4 _chemical_formula_sum 'Dy1 Bi2 Cl1 O4' _cell_volume 137.85677196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.72297300 1 Bi Bi2 1 0.50000000 0.50000000 0.27702700 1 Cl Cl3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15268100 1 O O5 1 0.50000000 0.00000000 0.15268100 1 O O6 1 0.50000000 0.00000000 0.84731900 1 O O7 1 0.00000000 0.50000000 0.84731900 1 " 561035,mp-561035,False,0.0,-1.6715155865460531,2000,"# generated using pymatgen data_BaFe2(SeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30942000 _cell_length_b 10.34760100 _cell_length_c 14.19222511 _cell_angle_alpha 49.20963783 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaFe2(SeO3)4 _chemical_formula_sum 'Ba2 Fe4 Se8 O24' _cell_volume 590.32793775 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.06131400 0.00000000 0.75000000 1 Ba Ba1 1 0.93868600 0.00000000 0.25000000 1 Fe Fe2 1 0.00000000 0.50000000 0.50000000 1 Fe Fe3 1 0.50000000 0.00000000 0.00000000 1 Fe Fe4 1 0.50000000 0.00000000 0.50000000 1 Fe Fe5 1 0.00000000 0.50000000 0.00000000 1 Se Se6 1 0.49705800 0.34090200 0.18339700 1 Se Se7 1 0.00782000 0.74674100 0.59405500 1 Se Se8 1 0.00782000 0.25325900 0.90594500 1 Se Se9 1 0.99218000 0.25325900 0.40594500 1 Se Se10 1 0.50294200 0.34090200 0.68339700 1 Se Se11 1 0.50294200 0.65909800 0.81660300 1 Se Se12 1 0.49705800 0.65909800 0.31660300 1 Se Se13 1 0.99218000 0.74674100 0.09405500 1 O O14 1 0.21200400 0.70309600 0.34974900 1 O O15 1 0.29334800 0.81107000 0.03240400 1 O O16 1 0.78799600 0.70309600 0.84974900 1 O O17 1 0.81419600 0.91352000 0.96657100 1 O O18 1 0.70665200 0.81107000 0.53240400 1 O O19 1 0.30266200 0.34840300 0.58339200 1 O O20 1 0.18580400 0.08648000 0.03342900 1 O O21 1 0.69733800 0.34840300 0.08339200 1 O O22 1 0.78799600 0.29690400 0.65025100 1 O O23 1 0.58587200 0.13662100 0.31646300 1 O O24 1 0.69733800 0.65159700 0.41660800 1 O O25 1 0.29334800 0.18893000 0.46759600 1 O O26 1 0.58587200 0.86337900 0.18353700 1 O O27 1 0.81419600 0.08648000 0.53342900 1 O O28 1 0.41412800 0.13662100 0.81646300 1 O O29 1 0.05503100 0.41889500 0.90464900 1 O O30 1 0.70665200 0.18893000 0.96759600 1 O O31 1 0.94496900 0.41889500 0.40464900 1 O O32 1 0.05503100 0.58110500 0.59535100 1 O O33 1 0.41412800 0.86337900 0.68353700 1 O O34 1 0.30266200 0.65159700 0.91660800 1 O O35 1 0.18580400 0.91352000 0.46657100 1 O O36 1 0.94496900 0.58110500 0.09535100 1 O O37 1 0.21200400 0.29690400 0.15025100 1 " 556697,mp-556697,False,0.0,-2.8497418435714295,2000,"# generated using pymatgen data_CaTa2Bi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.97167861 _cell_length_b 12.97167861 _cell_length_c 5.55636200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 155.54772416 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTa2Bi2O9 _chemical_formula_sum 'Ca2 Ta4 Bi4 O18' _cell_volume 387.00377551 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75543000 0.75543000 0.49930500 1 Ca Ca1 1 0.24457000 0.24457000 0.99930500 1 Ta Ta2 1 0.82899900 0.66679800 0.03430800 1 Ta Ta3 1 0.17100100 0.33320200 0.53430800 1 Ta Ta4 1 0.33320200 0.17100100 0.53430800 1 Ta Ta5 1 0.66679800 0.82899900 0.03430800 1 Bi Bi6 1 0.01858700 0.41705000 0.95721100 1 Bi Bi7 1 0.41705000 0.01858700 0.95721100 1 Bi Bi8 1 0.58295000 0.98141300 0.45721100 1 Bi Bi9 1 0.98141300 0.58295000 0.45721100 1 O O10 1 0.67870300 0.98581500 0.05182700 1 O O11 1 0.53875400 0.36692700 0.84469100 1 O O12 1 0.67224200 0.67224200 0.07273400 1 O O13 1 0.32775800 0.32775800 0.57273400 1 O O14 1 0.36692700 0.53875400 0.84469100 1 O O15 1 0.26327500 0.76234700 0.23292500 1 O O16 1 0.01418500 0.32129700 0.55182700 1 O O17 1 0.97482800 0.09716500 0.26796700 1 O O18 1 0.09716500 0.97482800 0.26796700 1 O O19 1 0.63307300 0.46124600 0.34469100 1 O O20 1 0.32129700 0.01418500 0.55182700 1 O O21 1 0.02517200 0.90283500 0.76796700 1 O O22 1 0.73672500 0.23765300 0.73292500 1 O O23 1 0.46124600 0.63307300 0.34469100 1 O O24 1 0.23765300 0.73672500 0.73292500 1 O O25 1 0.90283500 0.02517200 0.76796700 1 O O26 1 0.98581500 0.67870300 0.05182700 1 O O27 1 0.76234700 0.26327500 0.23292500 1 " 556726,mp-556726,False,0.03839753345672925,-0.9702437122083334,2000,"# generated using pymatgen data_Re2SCl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.39863000 _cell_length_b 8.72758500 _cell_length_c 9.15314683 _cell_angle_alpha 85.00479003 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re2SCl12 _chemical_formula_sum 'Re4 S2 Cl24' _cell_volume 907.11964812 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.25000000 0.14038400 0.62587100 1 Re Re1 1 0.75000000 0.63900100 0.60779000 1 Re Re2 1 0.75000000 0.85961600 0.37412900 1 Re Re3 1 0.25000000 0.36099900 0.39221000 1 S S4 1 0.25000000 0.83039300 0.93339300 1 S S5 1 0.75000000 0.16960700 0.06660700 1 Cl Cl6 1 0.89525700 0.61457300 0.78296300 1 Cl Cl7 1 0.61176000 0.17190400 0.92586000 1 Cl Cl8 1 0.25000000 0.62007200 0.42042100 1 Cl Cl9 1 0.10474300 0.38542700 0.21703700 1 Cl Cl10 1 0.10541400 0.95347400 0.67698200 1 Cl Cl11 1 0.75000000 0.37992800 0.57957900 1 Cl Cl12 1 0.40253800 0.32928500 0.58083500 1 Cl Cl13 1 0.11176000 0.82809600 0.07414000 1 Cl Cl14 1 0.38824000 0.82809600 0.07414000 1 Cl Cl15 1 0.25000000 0.61171800 0.87796700 1 Cl Cl16 1 0.25000000 0.19008000 0.87318800 1 Cl Cl17 1 0.90253800 0.67071500 0.41916500 1 Cl Cl18 1 0.39525700 0.38542700 0.21703700 1 Cl Cl19 1 0.75000000 0.38828200 0.12203300 1 Cl Cl20 1 0.39458600 0.95347400 0.67698200 1 Cl Cl21 1 0.09746200 0.32928500 0.58083500 1 Cl Cl22 1 0.75000000 0.80992000 0.12681200 1 Cl Cl23 1 0.25000000 0.08272300 0.37320000 1 Cl Cl24 1 0.60541400 0.04652600 0.32301800 1 Cl Cl25 1 0.88824000 0.17190400 0.92586000 1 Cl Cl26 1 0.75000000 0.91727700 0.62680000 1 Cl Cl27 1 0.59746200 0.67071500 0.41916500 1 Cl Cl28 1 0.60474300 0.61457300 0.78296300 1 Cl Cl29 1 0.89458600 0.04652600 0.32301800 1 " 542239,mp-542239,False,0.0,-0.22176541977729883,2000,"# generated using pymatgen data_Cs5Hg19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.48108647 _cell_length_b 10.48108647 _cell_length_c 10.48108647 _cell_angle_alpha 106.96546428 _cell_angle_beta 106.96546428 _cell_angle_gamma 114.60811366 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5Hg19 _chemical_formula_sum 'Cs5 Hg19' _cell_volume 880.94105136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.11911800 0.32430300 0.44342100 1 Cs Cs1 1 0.32430300 0.88088200 0.20518500 1 Cs Cs2 1 0.67569700 0.11911800 0.79481500 1 Cs Cs3 1 0.88088200 0.67569700 0.55657900 1 Cs Cs4 1 0.50000000 0.50000000 0.00000000 1 Hg Hg5 1 0.24624300 0.06339500 0.58933200 1 Hg Hg6 1 0.06339500 0.47406200 0.81715200 1 Hg Hg7 1 0.65691000 0.24624300 0.18284800 1 Hg Hg8 1 0.47406200 0.65691000 0.41066800 1 Hg Hg9 1 0.75375700 0.93660500 0.41066800 1 Hg Hg10 1 0.93660500 0.52593800 0.18284800 1 Hg Hg11 1 0.34309000 0.75375700 0.81715200 1 Hg Hg12 1 0.52593800 0.34309000 0.58933200 1 Hg Hg13 1 0.25000000 0.75000000 0.50000000 1 Hg Hg14 1 0.75000000 0.25000000 0.50000000 1 Hg Hg15 1 0.95447000 0.86177900 0.25251400 1 Hg Hg16 1 0.86177900 0.60926500 0.90730900 1 Hg Hg17 1 0.70195600 0.95447000 0.09269100 1 Hg Hg18 1 0.60926500 0.70195600 0.74748600 1 Hg Hg19 1 0.04553000 0.13822100 0.74748600 1 Hg Hg20 1 0.13822100 0.39073500 0.09269100 1 Hg Hg21 1 0.29804400 0.04553000 0.90730900 1 Hg Hg22 1 0.39073500 0.29804400 0.25251400 1 Hg Hg23 1 0.00000000 0.00000000 0.00000000 1 " 552016,mp-552016,False,0.02147718749999683,-2.0466689746874995,2000,"# generated using pymatgen data_YbBi2BrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91922900 _cell_length_b 3.91922900 _cell_length_c 9.34643500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbBi2BrO4 _chemical_formula_sum 'Yb1 Bi2 Br1 O4' _cell_volume 143.56456851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.73823600 1 Bi Bi2 1 0.50000000 0.50000000 0.26176400 1 Br Br3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.15036300 1 O O5 1 0.50000000 0.00000000 0.84963700 1 O O6 1 0.50000000 0.00000000 0.15036300 1 O O7 1 0.00000000 0.50000000 0.84963700 1 " 556916,mp-556916,False,0.0026334225000006484,-0.7576865176041663,2000,"# generated using pymatgen data_GaAgS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77884361 _cell_length_b 5.77884361 _cell_length_c 6.63277695 _cell_angle_alpha 64.77740595 _cell_angle_beta 64.77740595 _cell_angle_gamma 90.05703975 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaAgS2 _chemical_formula_sum 'Ga2 Ag2 S4' _cell_volume 176.70979901 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.36778400 0.61271300 0.99230700 1 Ga Ga1 1 0.61271300 0.36778400 0.49230700 1 Ag Ag2 1 0.89961100 0.10598100 0.99474800 1 Ag Ag3 1 0.10598100 0.89961100 0.49474800 1 S S4 1 0.27788400 0.50663600 0.73035200 1 S S5 1 0.99526000 0.69013100 0.25759400 1 S S6 1 0.50663600 0.27788400 0.23035200 1 S S7 1 0.69013100 0.99526000 0.75759400 1 " 646750,mp-646750,False,0.028171334487177013,-0.5052105537037035,2000,"# generated using pymatgen data_Y5CuPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95049744 _cell_length_b 8.95049744 _cell_length_c 6.77846000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999587 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y5CuPb3 _chemical_formula_sum 'Y10 Cu2 Pb6' _cell_volume 470.27948388 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.74806300 0.75000000 1 Y Y1 1 0.33333300 0.66666700 0.50000000 1 Y Y2 1 0.33333300 0.66666700 0.00000000 1 Y Y3 1 0.74806300 0.74806300 0.25000000 1 Y Y4 1 0.25193700 0.25193700 0.75000000 1 Y Y5 1 0.00000000 0.25193700 0.25000000 1 Y Y6 1 0.66666700 0.33333300 0.50000000 1 Y Y7 1 0.25193700 0.00000000 0.25000000 1 Y Y8 1 0.74806300 0.00000000 0.75000000 1 Y Y9 1 0.66666700 0.33333300 0.00000000 1 Cu Cu10 1 0.00000000 0.00000000 0.00000000 1 Cu Cu11 1 0.00000000 0.00000000 0.50000000 1 Pb Pb12 1 0.39135000 0.00000000 0.75000000 1 Pb Pb13 1 0.39135000 0.39135000 0.25000000 1 Pb Pb14 1 0.60865000 0.60865000 0.75000000 1 Pb Pb15 1 0.00000000 0.60865000 0.25000000 1 Pb Pb16 1 0.00000000 0.39135000 0.75000000 1 Pb Pb17 1 0.60865000 0.00000000 0.25000000 1 " 561028,mp-561028,False,0.002124005909090343,-1.9282124296363639,2000,"# generated using pymatgen data_K2Cr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69945642 _cell_length_b 7.69945642 _cell_length_c 7.66998587 _cell_angle_alpha 88.00487172 _cell_angle_beta 88.00487172 _cell_angle_gamma 59.36600184 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Cr2O7 _chemical_formula_sum 'K4 Cr4 O14' _cell_volume 390.91848857 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00396500 0.70512900 0.85615500 1 K K1 1 0.29487100 0.99603500 0.64384500 1 K K2 1 0.99603500 0.29487100 0.14384500 1 K K3 1 0.70512900 0.00396500 0.35615500 1 Cr Cr4 1 0.77772700 0.42629700 0.63689100 1 Cr Cr5 1 0.57370300 0.22227300 0.86310900 1 Cr Cr6 1 0.22227300 0.57370300 0.36310900 1 Cr Cr7 1 0.42629700 0.77772700 0.13689100 1 O O8 1 0.86314500 0.25610500 0.48474300 1 O O9 1 0.74389500 0.13685500 0.01525700 1 O O10 1 0.13685500 0.74389500 0.51525700 1 O O11 1 0.25610500 0.86314500 0.98474300 1 O O12 1 0.95772900 0.36532100 0.77651000 1 O O13 1 0.63467900 0.04227100 0.72349000 1 O O14 1 0.04227100 0.63467900 0.22349000 1 O O15 1 0.36532100 0.95772900 0.27651000 1 O O16 1 0.56903000 0.43097000 0.75000000 1 O O17 1 0.43097000 0.56903000 0.25000000 1 O O18 1 0.70157700 0.65095900 0.55335300 1 O O19 1 0.34904100 0.29842300 0.94664700 1 O O20 1 0.29842300 0.34904100 0.44664700 1 O O21 1 0.65095900 0.70157700 0.05335300 1 " 551816,mp-551816,False,0.0,-2.3138526977083336,2000,"# generated using pymatgen data_YBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95211000 _cell_length_b 3.95211000 _cell_length_c 9.68900400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YBi2IO4 _chemical_formula_sum 'Y1 Bi2 I1 O4' _cell_volume 151.33423405 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.25752000 1 Bi Bi2 1 0.50000000 0.50000000 0.74248000 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.14313200 1 O O5 1 0.50000000 0.00000000 0.85686800 1 O O6 1 0.00000000 0.50000000 0.14313200 1 O O7 1 0.00000000 0.50000000 0.85686800 1 " 22103,mp-22103,False,0.022302571166665786,-3.037462425086207,2000,"# generated using pymatgen data_DyMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33032200 _cell_length_b 5.86787900 _cell_length_c 7.49917400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyMnO3 _chemical_formula_sum 'Dy4 Mn4 O12' _cell_volume 234.55679859 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.01916400 0.91785300 0.75000000 1 Dy Dy1 1 0.51916400 0.58214700 0.25000000 1 Dy Dy2 1 0.48083600 0.41785300 0.75000000 1 Dy Dy3 1 0.98083600 0.08214700 0.25000000 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 Mn Mn6 1 0.00000000 0.50000000 0.00000000 1 Mn Mn7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.70120200 0.32521300 0.44320200 1 O O9 1 0.20120200 0.17478700 0.55679800 1 O O10 1 0.79879800 0.82521300 0.05679800 1 O O11 1 0.29879800 0.67478700 0.94320200 1 O O12 1 0.29879800 0.67478700 0.55679800 1 O O13 1 0.79879800 0.82521300 0.44320200 1 O O14 1 0.20120200 0.17478700 0.94320200 1 O O15 1 0.70120200 0.32521300 0.05679800 1 O O16 1 0.11900000 0.45811400 0.25000000 1 O O17 1 0.61900000 0.04188600 0.75000000 1 O O18 1 0.38100000 0.95811400 0.25000000 1 O O19 1 0.88100000 0.54188600 0.75000000 1 " 560830,mp-560830,False,0.013846799999992498,-3.5876215346428575,2000,"# generated using pymatgen data_Nd3Si2ClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84459235 _cell_length_b 7.84459235 _cell_length_c 8.82415589 _cell_angle_alpha 82.54192285 _cell_angle_beta 82.54192285 _cell_angle_gamma 48.60153243 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Si2ClO8 _chemical_formula_sum 'Nd6 Si4 Cl2 O16' _cell_volume 403.18095162 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.41995500 0.21016700 0.17097000 1 Nd Nd1 1 0.78983300 0.58004500 0.32903000 1 Nd Nd2 1 0.21016700 0.41995500 0.67097000 1 Nd Nd3 1 0.92485700 0.07514300 0.75000000 1 Nd Nd4 1 0.58004500 0.78983300 0.82903000 1 Nd Nd5 1 0.07514300 0.92485700 0.25000000 1 Si Si6 1 0.89635200 0.78762800 0.02503900 1 Si Si7 1 0.78762800 0.89635200 0.52503900 1 Si Si8 1 0.21237200 0.10364800 0.47496100 1 Si Si9 1 0.10364800 0.21237200 0.97496100 1 Cl Cl10 1 0.47504300 0.52495700 0.75000000 1 Cl Cl11 1 0.52495700 0.47504300 0.25000000 1 O O12 1 0.26822000 0.04107900 0.65602200 1 O O13 1 0.38180900 0.90339700 0.35527300 1 O O14 1 0.73178000 0.95892100 0.34397800 1 O O15 1 0.79517300 0.68130500 0.58151800 1 O O16 1 0.79437600 0.05070600 0.03073400 1 O O17 1 0.68130500 0.79517300 0.08151800 1 O O18 1 0.20562400 0.94929400 0.96926600 1 O O19 1 0.09660300 0.61819100 0.14472700 1 O O20 1 0.95892100 0.73178000 0.84397800 1 O O21 1 0.90339700 0.38180900 0.85527300 1 O O22 1 0.94929400 0.20562400 0.46926600 1 O O23 1 0.31869500 0.20482700 0.91848200 1 O O24 1 0.61819100 0.09660300 0.64472700 1 O O25 1 0.20482700 0.31869500 0.41848200 1 O O26 1 0.04107900 0.26822000 0.15602200 1 O O27 1 0.05070600 0.79437600 0.53073400 1 " 556966,mp-556966,False,0.0,-2.790164918166667,2000,"# generated using pymatgen data_KSrVO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93148100 _cell_length_b 7.55570300 _cell_length_c 10.09797900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSrVO4 _chemical_formula_sum 'K4 Sr4 V4 O16' _cell_volume 452.55616458 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.48445600 0.09088600 0.57722800 1 K K1 1 0.51554400 0.59088600 0.92277200 1 K K2 1 0.01554400 0.90911400 0.07722800 1 K K3 1 0.98445600 0.40911400 0.42277200 1 Sr Sr4 1 0.98082700 0.24986300 0.80081900 1 Sr Sr5 1 0.48082700 0.25013700 0.19918100 1 Sr Sr6 1 0.51917300 0.75013700 0.30081900 1 Sr Sr7 1 0.01917300 0.74986300 0.69918100 1 V V8 1 0.48532400 0.52525700 0.58373000 1 V V9 1 0.01467600 0.47474300 0.08373000 1 V V10 1 0.98532400 0.97474300 0.41627000 1 V V11 1 0.51467600 0.02525700 0.91627000 1 O O12 1 0.50621700 0.92990900 0.07416100 1 O O13 1 0.24479600 0.55554100 0.17261200 1 O O14 1 0.25520400 0.44445900 0.67261200 1 O O15 1 0.06464600 0.25122800 0.06214200 1 O O16 1 0.74479600 0.94445900 0.82738800 1 O O17 1 0.56464600 0.24877200 0.93785800 1 O O18 1 0.76234800 0.51668800 0.16883800 1 O O19 1 0.26234800 0.98331200 0.83116200 1 O O20 1 0.99378300 0.07009100 0.57416100 1 O O21 1 0.75520400 0.05554100 0.32738800 1 O O22 1 0.00621700 0.57009100 0.92583900 1 O O23 1 0.49378300 0.42990900 0.42583900 1 O O24 1 0.23765200 0.01668800 0.33116200 1 O O25 1 0.43535400 0.74877200 0.56214200 1 O O26 1 0.73765200 0.48331200 0.66883800 1 O O27 1 0.93535400 0.75122800 0.43785800 1 " 22008,mp-22008,False,0.0,-0.4615512474999998,2000,"# generated using pymatgen data_EuIn4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.93360586 _cell_length_b 8.93360586 _cell_length_c 7.49112200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.17357236 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuIn4Pd _chemical_formula_sum 'Eu2 In8 Pd2' _cell_volume 297.36076700 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.12292900 0.87707100 0.75000000 1 Eu Eu1 1 0.87707100 0.12292900 0.25000000 1 In In2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.50000000 0.50000000 0.00000000 1 In In4 1 0.68399200 0.31600800 0.04803400 1 In In5 1 0.31600800 0.68399200 0.95196600 1 In In6 1 0.31600800 0.68399200 0.54803400 1 In In7 1 0.68399200 0.31600800 0.45196600 1 In In8 1 0.06775100 0.93224900 0.25000000 1 In In9 1 0.93224900 0.06775100 0.75000000 1 Pd Pd10 1 0.22428900 0.77571100 0.25000000 1 Pd Pd11 1 0.77571100 0.22428900 0.75000000 1 " 20794,mp-20794,False,0.0,-2.5980970133333328,2000,"# generated using pymatgen data_Sr2NiWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63022902 _cell_length_b 5.67620982 _cell_length_c 9.77837690 _cell_angle_alpha 89.46068933 _cell_angle_beta 73.27293434 _cell_angle_gamma 60.27566187 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NiWO6 _chemical_formula_sum 'Sr4 Ni2 W2 O12' _cell_volume 256.53955651 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.24987600 0.37508600 0.12507700 1 Sr Sr1 1 0.25002300 0.87497900 0.62496700 1 Sr Sr2 1 0.75010500 0.62493700 0.87488600 1 Sr Sr3 1 0.74992600 0.12508900 0.37504900 1 Ni Ni4 1 0.50010800 0.74996100 0.24984200 1 Ni Ni5 1 0.50011000 0.24968800 0.75019200 1 W W6 1 0.99997600 0.50001200 0.50005200 1 W W7 1 0.00000500 0.99996100 0.99997200 1 O O8 1 0.75876200 0.36209000 0.12055400 1 O O9 1 0.75878400 0.86205000 0.62057500 1 O O10 1 0.24118900 0.63797100 0.87945000 1 O O11 1 0.24122200 0.13796300 0.37936900 1 O O12 1 0.28325100 0.59976300 0.40013500 1 O O13 1 0.28308700 0.09971600 0.90018400 1 O O14 1 0.71683800 0.40027400 0.59989600 1 O O15 1 0.71671700 0.90034000 0.09981000 1 O O16 1 0.80054800 0.64151800 0.35832700 1 O O17 1 0.80050300 0.14143300 0.85841400 1 O O18 1 0.19953500 0.35859300 0.64162000 1 O O19 1 0.19943400 0.85857700 0.14163100 1 " 560870,mp-560870,False,0.0,-2.76367061236111,2000,"# generated using pymatgen data_BaGa2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38395731 _cell_length_b 7.38395731 _cell_length_c 5.92739000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 107.00963449 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGa2B2O7 _chemical_formula_sum 'Ba2 Ga4 B4 O14' _cell_volume 309.04081443 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.80555700 0.80555700 0.25000000 1 Ba Ba1 1 0.19444300 0.19444300 0.75000000 1 Ga Ga2 1 0.86954700 0.28869100 0.25000000 1 Ga Ga3 1 0.71130900 0.13045300 0.75000000 1 Ga Ga4 1 0.28869100 0.86954700 0.25000000 1 Ga Ga5 1 0.13045300 0.71130900 0.75000000 1 B B6 1 0.49765300 0.71906400 0.75000000 1 B B7 1 0.50234700 0.28093600 0.25000000 1 B B8 1 0.28093600 0.50234700 0.25000000 1 B B9 1 0.71906400 0.49765300 0.75000000 1 O O10 1 0.86550500 0.13449500 0.50000000 1 O O11 1 0.33226900 0.33226900 0.25000000 1 O O12 1 0.13449500 0.86550500 0.00000000 1 O O13 1 0.67846600 0.41304400 0.25000000 1 O O14 1 0.13449500 0.86550500 0.50000000 1 O O15 1 0.86550500 0.13449500 0.00000000 1 O O16 1 0.66773100 0.66773100 0.75000000 1 O O17 1 0.90709300 0.51108500 0.75000000 1 O O18 1 0.32153400 0.58695600 0.75000000 1 O O19 1 0.48891500 0.09290700 0.25000000 1 O O20 1 0.09290700 0.48891500 0.25000000 1 O O21 1 0.41304400 0.67846600 0.25000000 1 O O22 1 0.58695600 0.32153400 0.75000000 1 O O23 1 0.51108500 0.90709300 0.75000000 1 " 561055,mp-561055,False,0.0009588383024832225,-2.8055474463888888,2000,"# generated using pymatgen data_RbB3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50282300 _cell_length_b 8.34060600 _cell_length_c 10.39062300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbB3O5 _chemical_formula_sum 'Rb4 B12 O20' _cell_volume 476.89716169 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50392000 0.20528800 0.86239400 1 Rb Rb1 1 0.49608000 0.70528800 0.63760600 1 Rb Rb2 1 0.99608000 0.79471200 0.36239400 1 Rb Rb3 1 0.00392000 0.29471200 0.13760600 1 B B4 1 0.03895300 0.06049800 0.68875300 1 B B5 1 0.71731500 0.11729900 0.53558500 1 B B6 1 0.78268500 0.88270100 0.03558500 1 B B7 1 0.96104700 0.56049800 0.81124700 1 B B8 1 0.08208300 0.84573900 0.85359100 1 B B9 1 0.53895300 0.43950200 0.31124700 1 B B10 1 0.28268500 0.61729900 0.96441500 1 B B11 1 0.58208300 0.65426100 0.14640900 1 B B12 1 0.91791700 0.34573900 0.64640900 1 B B13 1 0.41791700 0.15426100 0.35359100 1 B B14 1 0.46104700 0.93950200 0.18875300 1 B B15 1 0.21731500 0.38270100 0.46441500 1 O O16 1 0.21390000 0.22639600 0.42526300 1 O O17 1 0.71390000 0.27360400 0.57473700 1 O O18 1 0.36601100 0.49586400 0.39989900 1 O O19 1 0.57507400 0.05595200 0.43988200 1 O O20 1 0.68463400 0.54556600 0.24495100 1 O O21 1 0.92492600 0.94404800 0.93988200 1 O O22 1 0.06523800 0.22030800 0.71110600 1 O O23 1 0.31536600 0.04556600 0.25504900 1 O O24 1 0.86601100 0.00413600 0.60010100 1 O O25 1 0.13398900 0.50413600 0.89989900 1 O O26 1 0.07507400 0.44404800 0.56011800 1 O O27 1 0.42492600 0.55595200 0.06011800 1 O O28 1 0.18463400 0.95443400 0.75504900 1 O O29 1 0.93476200 0.72030800 0.78889400 1 O O30 1 0.43476200 0.77969200 0.21110600 1 O O31 1 0.63398900 0.99586400 0.10010100 1 O O32 1 0.56523800 0.27969200 0.28889400 1 O O33 1 0.81536600 0.45443400 0.74495100 1 O O34 1 0.78610000 0.72639600 0.07473700 1 O O35 1 0.28610000 0.77360400 0.92526300 1 " 542266,mp-542266,False,0.0,-2.8509720126875004,2000,"# generated using pymatgen data_KSmP3HO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04099400 _cell_length_b 7.81925390 _cell_length_c 8.66897241 _cell_angle_alpha 73.73011374 _cell_angle_beta 73.58332162 _cell_angle_gamma 82.56454930 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSmP3HO10 _chemical_formula_sum 'K2 Sm2 P6 H2 O20' _cell_volume 438.82683194 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.78872100 0.28495700 0.46406400 1 K K1 1 0.21127900 0.71504300 0.53593600 1 Sm Sm2 1 0.77300600 0.36938600 0.98921900 1 Sm Sm3 1 0.22699400 0.63061400 0.01078100 1 P P4 1 0.67244000 0.69221200 0.15750700 1 P P5 1 0.32756000 0.30778800 0.84249300 1 P P6 1 0.85534700 0.96079200 0.86115000 1 P P7 1 0.14465300 0.03920800 0.13885000 1 P P8 1 0.67316600 0.76940200 0.68620300 1 P P9 1 0.32683400 0.23059800 0.31379700 1 H H10 1 0.68862300 0.80054400 0.42132600 1 H H11 1 0.31137700 0.19945600 0.57867400 1 O O12 1 0.58934800 0.70214800 0.33535000 1 O O13 1 0.41065200 0.29785200 0.66465000 1 O O14 1 0.53421200 0.62985000 0.07741100 1 O O15 1 0.46578800 0.37015000 0.92258900 1 O O16 1 0.86588100 0.57230500 0.12728100 1 O O17 1 0.13411900 0.42769500 0.87271900 1 O O18 1 0.72291000 0.89663900 0.04966900 1 O O19 1 0.27709000 0.10336100 0.95033100 1 O O20 1 0.95545000 0.15335500 0.16350900 1 O O21 1 0.04455000 0.84664500 0.83649100 1 O O22 1 0.86423000 0.15996800 0.82636900 1 O O23 1 0.13577000 0.84003200 0.17363100 1 O O24 1 0.72146100 0.93539400 0.74717200 1 O O25 1 0.27853900 0.06460600 0.25282800 1 O O26 1 0.54813800 0.25121300 0.25575800 1 O O27 1 0.45186200 0.74878700 0.74424200 1 O O28 1 0.80521800 0.60682500 0.74091200 1 O O29 1 0.19478200 0.39317500 0.25908800 1 O O30 1 0.74594400 0.85416000 0.49341300 1 O O31 1 0.25405600 0.14584000 0.50658700 1 " 557070,mp-557070,False,0.0,-2.5414911255,2000,"# generated using pymatgen data_Ca2BiAsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56076929 _cell_length_b 7.56076929 _cell_length_c 5.60745600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.70394831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2BiAsO6 _chemical_formula_sum 'Ca4 Bi2 As2 O12' _cell_volume 307.02511252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.30602800 0.09223000 0.76196200 1 Ca Ca1 1 0.90777000 0.69397200 0.76196200 1 Ca Ca2 1 0.09223000 0.30602800 0.26196200 1 Ca Ca3 1 0.69397200 0.90777000 0.26196200 1 Bi Bi4 1 0.58918800 0.41081200 0.25189300 1 Bi Bi5 1 0.41081200 0.58918800 0.75189300 1 As As6 1 0.81774100 0.18225900 0.80465200 1 As As7 1 0.18225900 0.81774100 0.30465200 1 O O8 1 0.34966300 0.34399700 0.51179600 1 O O9 1 0.59795000 0.08879100 0.91799200 1 O O10 1 0.08879100 0.59795000 0.41799200 1 O O11 1 0.65600300 0.65033700 0.51179600 1 O O12 1 0.18183300 0.81816700 0.99721200 1 O O13 1 0.65033700 0.65600300 0.01179600 1 O O14 1 0.81816700 0.18183300 0.49721200 1 O O15 1 0.34399700 0.34966300 0.01179600 1 O O16 1 0.05298300 0.94701700 0.43674100 1 O O17 1 0.40205000 0.91120900 0.41799200 1 O O18 1 0.94701700 0.05298300 0.93674100 1 O O19 1 0.91120900 0.40205000 0.91799200 1 " 1078637,mp-1078637,False,0.10084982749999982,0.10084982749999982,2000,"# generated using pymatgen data_Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50229786 _cell_length_b 6.50229838 _cell_length_c 6.90393100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 116.86324367 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi _chemical_formula_sum Bi8 _cell_volume 260.39803053 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.70399600 0.29600400 0.50000000 1 Bi Bi1 1 0.20399600 0.79600400 0.00000000 1 Bi Bi2 1 0.29600400 0.70399600 0.50000000 1 Bi Bi3 1 0.79600400 0.20399600 0.00000000 1 Bi Bi4 1 0.33311300 0.33311300 0.83303300 1 Bi Bi5 1 0.66688700 0.66688700 0.16696700 1 Bi Bi6 1 0.16688700 0.16688700 0.33303300 1 Bi Bi7 1 0.83311300 0.83311300 0.66696700 1 " 567337,mp-567337,False,0.010352250416666653,0.010352250416666653,2000,"# generated using pymatgen data_Li _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94171369 _cell_length_b 5.94171369 _cell_length_c 5.94171369 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li _chemical_formula_sum Li8 _cell_volume 161.47796680 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.01194200 0.50000000 0.00000000 1 Li Li1 1 0.00000000 0.01194200 0.50000000 1 Li Li2 1 0.98805800 0.98805800 0.98805800 1 Li Li3 1 0.00000000 0.51194200 0.50000000 1 Li Li4 1 0.51194200 0.50000000 0.00000000 1 Li Li5 1 0.48805800 0.48805800 0.48805800 1 Li Li6 1 0.50000000 0.00000000 0.01194200 1 Li Li7 1 0.50000000 0.00000000 0.51194200 1 " 567386,mp-567386,False,0.0,-0.9061357228735629,2000,"# generated using pymatgen data_Cs2Cd3Te4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.92144299 _cell_length_b 10.92144299 _cell_length_c 10.92144299 _cell_angle_alpha 143.23139082 _cell_angle_beta 104.09129505 _cell_angle_gamma 87.44794153 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Cd3Te4 _chemical_formula_sum 'Cs4 Cd6 Te8' _cell_volume 730.44974222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.87727900 0.73151100 0.60879000 1 Cs Cs1 1 0.37727900 0.76848900 0.14576800 1 Cs Cs2 1 0.62272100 0.23151100 0.85423200 1 Cs Cs3 1 0.12272100 0.26848900 0.39121000 1 Cd Cd4 1 0.97801700 0.25000000 0.72801700 1 Cd Cd5 1 0.75000000 0.75000000 0.00000000 1 Cd Cd6 1 0.47801700 0.75000000 0.72801700 1 Cd Cd7 1 0.52198300 0.25000000 0.27198300 1 Cd Cd8 1 0.25000000 0.25000000 0.00000000 1 Cd Cd9 1 0.02198300 0.75000000 0.27198300 1 Te Te10 1 0.27370700 0.91825400 0.90724100 1 Te Te11 1 0.22629300 0.13353400 0.64454700 1 Te Te12 1 0.77370700 0.86646600 0.35545300 1 Te Te13 1 0.01101300 0.36646600 0.09275900 1 Te Te14 1 0.72629300 0.08174600 0.09275900 1 Te Te15 1 0.51101300 0.41825400 0.64454700 1 Te Te16 1 0.48898700 0.58174600 0.35545300 1 Te Te17 1 0.98898700 0.63353400 0.90724100 1 " 542874,mp-542874,False,0.036678822027776725,-3.191551882583334,2000,"# generated using pymatgen data_LiAl(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53678500 _cell_length_b 5.19215900 _cell_length_c 9.18356279 _cell_angle_alpha 77.36872496 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl(SiO3)2 _chemical_formula_sum 'Li4 Al4 Si8 O24' _cell_volume 397.20366482 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.01494900 0.97243100 0.25491000 1 Li Li1 1 0.51494900 0.52756900 0.74509000 1 Li Li2 1 0.98505100 0.02756900 0.74509000 1 Li Li3 1 0.48505100 0.47243100 0.25491000 1 Al Al4 1 0.65231900 0.97252700 0.25032100 1 Al Al5 1 0.15231900 0.52747300 0.74967900 1 Al Al6 1 0.34768100 0.02747300 0.74967900 1 Al Al7 1 0.84768100 0.47252700 0.25032100 1 Si Si8 1 0.34255100 0.22912800 0.04595100 1 Si Si9 1 0.84255100 0.27087200 0.95404900 1 Si Si10 1 0.65744900 0.77087200 0.95404900 1 Si Si11 1 0.15744900 0.72912800 0.04595100 1 Si Si12 1 0.84086600 0.68095100 0.54969600 1 Si Si13 1 0.34086600 0.81904900 0.45030400 1 Si Si14 1 0.15913400 0.31904900 0.45030400 1 Si Si15 1 0.65913400 0.18095100 0.54969600 1 O O16 1 0.32973600 0.30192000 0.86094600 1 O O17 1 0.82973600 0.19808000 0.13905400 1 O O18 1 0.67026400 0.69808000 0.13905400 1 O O19 1 0.17026400 0.80192000 0.86094600 1 O O20 1 0.51296500 0.16958800 0.11861100 1 O O21 1 0.01296500 0.33041200 0.88138900 1 O O22 1 0.48703500 0.83041200 0.88138900 1 O O23 1 0.98703500 0.66958800 0.11861100 1 O O24 1 0.28259200 0.48841000 0.10723800 1 O O25 1 0.78259200 0.01159000 0.89276200 1 O O26 1 0.71740800 0.51159000 0.89276200 1 O O27 1 0.21740800 0.98841000 0.10723800 1 O O28 1 0.82885900 0.74692100 0.36418300 1 O O29 1 0.32885900 0.75307900 0.63581700 1 O O30 1 0.17114100 0.25307900 0.63581700 1 O O31 1 0.67114100 0.24692100 0.36418300 1 O O32 1 0.00587200 0.72787700 0.62438800 1 O O33 1 0.50587200 0.77212300 0.37561200 1 O O34 1 0.99412800 0.27212300 0.37561200 1 O O35 1 0.49412800 0.22787700 0.62438800 1 O O36 1 0.71064900 0.87002700 0.60801300 1 O O37 1 0.21064900 0.62997300 0.39198700 1 O O38 1 0.28935100 0.12997300 0.39198700 1 O O39 1 0.78935100 0.37002700 0.60801300 1 " 22065,mp-22065,False,0.001634218333332882,-0.6257461616666665,2000,"# generated using pymatgen data_UGePt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39192796 _cell_length_b 5.63544499 _cell_length_c 5.63544520 _cell_angle_alpha 77.59237628 _cell_angle_beta 67.06602799 _cell_angle_gamma 67.06603288 _symmetry_Int_Tables_number 1 _chemical_formula_structural UGePt _chemical_formula_sum 'U2 Ge2 Pt2' _cell_volume 117.97385974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.46088600 0.03911400 0.03911400 1 U U1 1 0.52907000 0.47093000 0.47093000 1 Ge Ge2 1 0.83628700 0.44369300 0.88373300 1 Ge Ge3 1 0.83628700 0.88373300 0.44369300 1 Pt Pt4 1 0.16623500 0.62277100 0.04475900 1 Pt Pt5 1 0.16623500 0.04475900 0.62277100 1 " 567404,mp-567404,False,0.005650705238093856,-0.44349417333333346,2000,"# generated using pymatgen data_YbIn4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.72488941 _cell_length_b 8.72488941 _cell_length_c 7.63680400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.17986039 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn4Pd _chemical_formula_sum 'Yb2 In8 Pd2' _cell_volume 289.08901127 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.12822700 0.87177300 0.75000000 1 Yb Yb1 1 0.87177300 0.12822700 0.25000000 1 In In2 1 0.68208600 0.31791400 0.45144600 1 In In3 1 0.31791400 0.68208600 0.95144600 1 In In4 1 0.06532100 0.93467900 0.25000000 1 In In5 1 0.31791400 0.68208600 0.54855400 1 In In6 1 0.68208600 0.31791400 0.04855400 1 In In7 1 0.93467900 0.06532100 0.75000000 1 In In8 1 0.50000000 0.50000000 0.50000000 1 In In9 1 0.50000000 0.50000000 0.00000000 1 Pd Pd10 1 0.22746000 0.77254000 0.25000000 1 Pd Pd11 1 0.77254000 0.22746000 0.75000000 1 " 22036,mp-22036,False,0.02463869461538515,-0.7482462908333337,2000,"# generated using pymatgen data_ZrSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34686900 _cell_length_b 6.88172000 _cell_length_c 8.04462500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrSbPd _chemical_formula_sum 'Zr4 Sb4 Pd4' _cell_volume 240.64639204 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75000000 0.48085500 0.69391900 1 Zr Zr1 1 0.25000000 0.51914500 0.30608100 1 Zr Zr2 1 0.75000000 0.98085500 0.80608100 1 Zr Zr3 1 0.25000000 0.01914500 0.19391900 1 Sb Sb4 1 0.75000000 0.73399400 0.10816300 1 Sb Sb5 1 0.25000000 0.26600600 0.89183700 1 Sb Sb6 1 0.75000000 0.23399400 0.39183700 1 Sb Sb7 1 0.25000000 0.76600600 0.60816300 1 Pd Pd8 1 0.75000000 0.33703000 0.07236100 1 Pd Pd9 1 0.25000000 0.66297000 0.92763900 1 Pd Pd10 1 0.75000000 0.83703000 0.42763900 1 Pd Pd11 1 0.25000000 0.16297000 0.57236100 1 " 20768,mp-20768,False,0.4828418575925921,0.38402248666666655,2000,"# generated using pymatgen data_ZnFeSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39831166 _cell_length_b 4.39831166 _cell_length_c 4.39831166 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnFeSb _chemical_formula_sum 'Zn1 Fe1 Sb1' _cell_volume 60.16487259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.25000000 0.25000000 0.25000000 1 Fe Fe1 1 0.75000000 0.75000000 0.75000000 1 Sb Sb2 1 0.00000000 0.00000000 0.00000000 1 " 557063,mp-557063,False,0.02691385824999948,-2.6234306554375,2000,"# generated using pymatgen data_Sm7V(Se2O)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99021800 _cell_length_b 14.33389100 _cell_length_c 15.74942700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm7V(Se2O)4 _chemical_formula_sum 'Sm14 V2 Se16 O8' _cell_volume 900.79398765 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.50748900 0.31031300 1 Sm Sm1 1 0.50000000 0.49251100 0.68968700 1 Sm Sm2 1 0.50000000 0.00748900 0.18968700 1 Sm Sm3 1 0.50000000 0.99251100 0.81031300 1 Sm Sm4 1 0.50000000 0.71959700 0.16465700 1 Sm Sm5 1 0.50000000 0.28040300 0.83534300 1 Sm Sm6 1 0.50000000 0.21959700 0.33534300 1 Sm Sm7 1 0.50000000 0.78040300 0.66465700 1 Sm Sm8 1 0.00000000 0.70954000 0.38111800 1 Sm Sm9 1 0.00000000 0.29046000 0.61888200 1 Sm Sm10 1 0.00000000 0.20954000 0.11888200 1 Sm Sm11 1 0.00000000 0.79046000 0.88111800 1 Sm Sm12 1 0.00000000 0.50000000 0.00000000 1 Sm Sm13 1 0.00000000 0.00000000 0.50000000 1 V V14 1 0.00000000 0.50000000 0.50000000 1 V V15 1 0.00000000 0.00000000 0.00000000 1 Se Se16 1 0.50000000 0.85453100 0.47134200 1 Se Se17 1 0.50000000 0.14546900 0.52865800 1 Se Se18 1 0.50000000 0.35453100 0.02865800 1 Se Se19 1 0.50000000 0.64546900 0.97134200 1 Se Se20 1 0.50000000 0.88020400 0.03285400 1 Se Se21 1 0.50000000 0.11979600 0.96714600 1 Se Se22 1 0.50000000 0.38020400 0.46714600 1 Se Se23 1 0.50000000 0.61979600 0.53285400 1 Se Se24 1 0.00000000 0.56986300 0.17160100 1 Se Se25 1 0.00000000 0.43013700 0.82839900 1 Se Se26 1 0.00000000 0.06986300 0.32839900 1 Se Se27 1 0.00000000 0.93013700 0.67160100 1 Se Se28 1 0.00000000 0.84411900 0.23554100 1 Se Se29 1 0.00000000 0.15588100 0.76445900 1 Se Se30 1 0.00000000 0.34411900 0.26445900 1 Se Se31 1 0.00000000 0.65588100 0.73554100 1 O O32 1 0.50000000 0.67281600 0.31169700 1 O O33 1 0.50000000 0.32718400 0.68830300 1 O O34 1 0.50000000 0.17281600 0.18830300 1 O O35 1 0.50000000 0.82718400 0.81169700 1 O O36 1 0.00000000 0.54567100 0.38038900 1 O O37 1 0.00000000 0.45432900 0.61961100 1 O O38 1 0.00000000 0.04567100 0.11961100 1 O O39 1 0.00000000 0.95432900 0.88038900 1 " 556755,mp-556755,False,0.03438174201389277,-1.8310494779583333,2000,"# generated using pymatgen data_K2Cu3Ge5O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35390800 _cell_length_b 7.28245595 _cell_length_c 7.97645737 _cell_angle_alpha 80.93016464 _cell_angle_beta 70.90255885 _cell_angle_gamma 79.37315749 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Cu3Ge5O14 _chemical_formula_sum 'K2 Cu3 Ge5 O14' _cell_volume 340.90556694 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.72249200 0.48595500 0.16083900 1 K K1 1 0.27750800 0.51404500 0.83916100 1 Cu Cu2 1 0.34423900 0.02812600 0.67071300 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 Cu Cu4 1 0.65576100 0.97187400 0.32928700 1 Ge Ge5 1 0.17173100 0.73054500 0.30407600 1 Ge Ge6 1 0.82826900 0.26945500 0.69592400 1 Ge Ge7 1 0.78950900 0.73777200 0.68541600 1 Ge Ge8 1 0.21049100 0.26222800 0.31458400 1 Ge Ge9 1 0.50000000 0.00000000 0.00000000 1 O O10 1 0.92104700 0.27626700 0.45551100 1 O O11 1 0.42566800 0.82612400 0.21884700 1 O O12 1 0.26723000 0.49811300 0.23670100 1 O O13 1 0.23178300 0.17714900 0.11471500 1 O O14 1 0.60037000 0.83807100 0.56522400 1 O O15 1 0.05564800 0.18284000 0.78144700 1 O O16 1 0.39963000 0.16192900 0.43477600 1 O O17 1 0.07895300 0.72373300 0.54448900 1 O O18 1 0.94435200 0.81716000 0.21855300 1 O O19 1 0.76821700 0.82285100 0.88528500 1 O O20 1 0.57433200 0.17387600 0.78115300 1 O O21 1 0.73277000 0.50188700 0.76329900 1 O O22 1 0.68431000 0.10191700 0.09361200 1 O O23 1 0.31569000 0.89808300 0.90638800 1 " 560993,mp-560993,False,0.043822954204554065,-3.363882305795454,2000,"# generated using pymatgen data_CaAl12Si4O27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30868039 _cell_length_b 7.30868039 _cell_length_c 8.69798400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000354 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl12Si4O27 _chemical_formula_sum 'Ca1 Al12 Si4 O27' _cell_volume 402.37145349 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.94975200 0.74292100 0.35315300 1 Al Al2 1 0.45295600 0.36735700 0.86501800 1 Al Al3 1 0.20683100 0.94975200 0.64684700 1 Al Al4 1 0.36735700 0.91440100 0.13498200 1 Al Al5 1 0.54704400 0.63264300 0.13498200 1 Al Al6 1 0.74292100 0.79316900 0.64684700 1 Al Al7 1 0.08559900 0.45295600 0.13498200 1 Al Al8 1 0.91440100 0.54704400 0.86501800 1 Al Al9 1 0.25707900 0.20683100 0.35315300 1 Al Al10 1 0.63264300 0.08559900 0.86501800 1 Al Al11 1 0.79316900 0.05024800 0.35315300 1 Al Al12 1 0.05024800 0.25707900 0.64684700 1 Si Si13 1 0.66666700 0.33333300 0.55358000 1 Si Si14 1 0.33333300 0.66666700 0.44642000 1 Si Si15 1 0.33333300 0.66666700 0.85903100 1 Si Si16 1 0.66666700 0.33333300 0.14096900 1 O O17 1 0.45688200 0.15499200 0.00054600 1 O O18 1 0.30189000 0.45688200 0.99945400 1 O O19 1 0.61235100 0.10394200 0.23799300 1 O O20 1 0.84500800 0.30189000 0.00054600 1 O O21 1 0.57938300 0.83428000 0.49187500 1 O O22 1 0.10394200 0.49159100 0.76200700 1 O O23 1 0.16572000 0.74510400 0.49187500 1 O O24 1 0.25489600 0.42061700 0.49187500 1 O O25 1 0.83428000 0.25489600 0.50812500 1 O O26 1 0.42061700 0.16572000 0.50812500 1 O O27 1 0.22504800 0.18013500 0.75871800 1 O O28 1 0.74510400 0.57938300 0.50812500 1 O O29 1 0.95508800 0.77495200 0.75871800 1 O O30 1 0.81986500 0.04491200 0.75871800 1 O O31 1 0.18013500 0.95508800 0.24128200 1 O O32 1 0.49159100 0.38764900 0.23799300 1 O O33 1 0.54311800 0.84500800 0.99945400 1 O O34 1 0.77495200 0.81986500 0.24128200 1 O O35 1 0.69811000 0.54311800 0.00054600 1 O O36 1 0.50840900 0.61235100 0.76200700 1 O O37 1 0.38764900 0.89605800 0.76200700 1 O O38 1 0.89605800 0.50840900 0.23799300 1 O O39 1 0.33333300 0.66666700 0.24928300 1 O O40 1 0.66666700 0.33333300 0.75071700 1 O O41 1 0.15499200 0.69811000 0.99945400 1 O O42 1 0.04491200 0.22504800 0.24128200 1 O O43 1 0.00000000 0.00000000 0.50000000 1 " 567433,mp-567433,False,0.0,-0.6607949743749999,2000,"# generated using pymatgen data_BP(IBr)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96490300 _cell_length_b 11.99979300 _cell_length_c 13.63943600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP(IBr)3 _chemical_formula_sum 'B4 P4 I12 Br12' _cell_volume 1303.61892876 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.24986400 0.75000000 0.10561400 1 B B1 1 0.74986400 0.25000000 0.39438600 1 B B2 1 0.75013600 0.25000000 0.89438600 1 B B3 1 0.25013600 0.75000000 0.60561400 1 P P4 1 0.50085300 0.75000000 0.14035300 1 P P5 1 0.00085300 0.25000000 0.35964700 1 P P6 1 0.49914700 0.25000000 0.85964700 1 P P7 1 0.99914700 0.75000000 0.64035300 1 I I8 1 0.17790200 0.25000000 0.50511600 1 I I9 1 0.32209800 0.25000000 0.00511600 1 I I10 1 0.08008800 0.41297600 0.26368300 1 I I11 1 0.41991200 0.08702400 0.76368300 1 I I12 1 0.58008800 0.91297600 0.23631700 1 I I13 1 0.41991200 0.41297600 0.76368300 1 I I14 1 0.82209800 0.75000000 0.49488400 1 I I15 1 0.91991200 0.91297600 0.73631700 1 I I16 1 0.58008800 0.58702400 0.23631700 1 I I17 1 0.67790200 0.75000000 0.99488400 1 I I18 1 0.08008800 0.08702400 0.26368300 1 I I19 1 0.91991200 0.58702400 0.73631700 1 Br Br20 1 0.28278700 0.61023500 0.52910000 1 Br Br21 1 0.71721300 0.11023500 0.47090000 1 Br Br22 1 0.63445400 0.25000000 0.26443700 1 Br Br23 1 0.78278700 0.11023500 0.97090000 1 Br Br24 1 0.36554600 0.75000000 0.73556300 1 Br Br25 1 0.21721300 0.88976500 0.02910000 1 Br Br26 1 0.78278700 0.38976500 0.97090000 1 Br Br27 1 0.28278700 0.88976500 0.52910000 1 Br Br28 1 0.86554600 0.25000000 0.76443700 1 Br Br29 1 0.13445400 0.75000000 0.23556300 1 Br Br30 1 0.71721300 0.38976500 0.47090000 1 Br Br31 1 0.21721300 0.61023500 0.02910000 1 " 552292,mp-552292,False,0.0,-2.2973663050000006,2000,"# generated using pymatgen data_SmBi2IO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98943800 _cell_length_b 3.98943800 _cell_length_c 9.73106700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBi2IO4 _chemical_formula_sum 'Sm1 Bi2 I1 O4' _cell_volume 154.87592132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.74075100 1 Bi Bi2 1 0.50000000 0.50000000 0.25924900 1 I I3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.85283700 1 O O5 1 0.50000000 0.00000000 0.85283700 1 O O6 1 0.00000000 0.50000000 0.14716300 1 O O7 1 0.50000000 0.00000000 0.14716300 1 " 567413,mp-567413,False,0.0,-0.9913032922222224,2000,"# generated using pymatgen data_TbInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73105832 _cell_length_b 7.73105832 _cell_length_c 3.85500800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000277 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbInPt _chemical_formula_sum 'Tb3 In3 Pt3' _cell_volume 199.54176185 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.40621300 0.00000000 0.00000000 1 Tb Tb1 1 0.00000000 0.40621300 0.00000000 1 Tb Tb2 1 0.59378700 0.59378700 0.00000000 1 In In3 1 0.26093500 0.26093500 0.50000000 1 In In4 1 0.00000000 0.73906500 0.50000000 1 In In5 1 0.73906500 0.00000000 0.50000000 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.66666700 0.33333300 0.50000000 1 Pt Pt8 1 0.33333300 0.66666700 0.50000000 1 " 29955,mp-29955,False,0.0,-0.5078041445982142,2000,"# generated using pymatgen data_Hg3(SeI)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.27374922 _cell_length_b 12.27374922 _cell_length_c 12.27374922 _cell_angle_alpha 132.08624690 _cell_angle_beta 131.51692793 _cell_angle_gamma 70.54357885 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3(SeI)2 _chemical_formula_sum 'Hg12 Se8 I8' _cell_volume 1006.66974055 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.15124800 0.65124800 0.00000000 1 Hg Hg1 1 0.34875200 0.34875200 0.50000000 1 Hg Hg2 1 0.84875200 0.34875200 0.00000000 1 Hg Hg3 1 0.65124800 0.65124800 0.50000000 1 Hg Hg4 1 0.02949500 0.74511800 0.27461300 1 Hg Hg5 1 0.47050500 0.74511800 0.71562300 1 Hg Hg6 1 0.52949500 0.25488200 0.28437700 1 Hg Hg7 1 0.97050500 0.25488200 0.72538700 1 Hg Hg8 1 0.11673300 0.06687100 0.95013700 1 Hg Hg9 1 0.38326700 0.33340400 0.95013700 1 Hg Hg10 1 0.88326700 0.93312900 0.04986300 1 Hg Hg11 1 0.61673300 0.66659600 0.04986300 1 Se Se12 1 0.13017200 0.88371200 0.25871600 1 Se Se13 1 0.36982800 0.62854400 0.75353900 1 Se Se14 1 0.37500500 0.11628800 0.24646100 1 Se Se15 1 0.12499500 0.37145600 0.74128400 1 Se Se16 1 0.86982800 0.11628800 0.74128400 1 Se Se17 1 0.63017200 0.37145600 0.24646100 1 Se Se18 1 0.62499500 0.88371200 0.75353900 1 Se Se19 1 0.87500500 0.62854400 0.25871600 1 I I20 1 0.99923000 0.74474200 0.74551200 1 I I21 1 0.50077000 0.24628200 0.74551200 1 I I22 1 0.00077000 0.25525800 0.25448800 1 I I23 1 0.49923000 0.75371800 0.25448800 1 I I24 1 0.75000000 0.48416200 0.73416200 1 I I25 1 0.25000000 0.51583800 0.26583800 1 I I26 1 0.75000000 0.00293300 0.25293300 1 I I27 1 0.25000000 0.99706700 0.74706700 1 " 29956,mp-29956,False,0.0,-0.4700528244642856,2000,"# generated using pymatgen data_Hg3(SI)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.98400290 _cell_length_b 11.98400290 _cell_length_c 11.98400290 _cell_angle_alpha 131.86131842 _cell_angle_beta 130.55138268 _cell_angle_gamma 71.49063718 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3(SI)2 _chemical_formula_sum 'Hg12 S8 I8' _cell_volume 953.12482575 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.64901100 0.14901100 0.00000000 1 Hg Hg1 1 0.85098900 0.85098900 0.50000000 1 Hg Hg2 1 0.35098900 0.85098900 0.00000000 1 Hg Hg3 1 0.14901100 0.14901100 0.50000000 1 Hg Hg4 1 0.47911900 0.75199900 0.73111800 1 Hg Hg5 1 0.02088100 0.75199900 0.27288000 1 Hg Hg6 1 0.97911900 0.24800100 0.72712000 1 Hg Hg7 1 0.52088100 0.24800100 0.26888200 1 Hg Hg8 1 0.11606200 0.15942200 0.04336000 1 Hg Hg9 1 0.38393800 0.42729700 0.04336000 1 Hg Hg10 1 0.88393800 0.84057800 0.95664000 1 Hg Hg11 1 0.61606200 0.57270300 0.95664000 1 S S12 1 0.63310200 0.87576700 0.75840700 1 S S13 1 0.86689800 0.62530600 0.24266500 1 S S14 1 0.88264000 0.12423300 0.75733500 1 S S15 1 0.61736000 0.37469400 0.24159300 1 S S16 1 0.36689800 0.12423300 0.24159300 1 S S17 1 0.13310200 0.37469400 0.75733500 1 S S18 1 0.11736000 0.87576700 0.24266500 1 S S19 1 0.38264000 0.62530600 0.75840700 1 I I20 1 0.99933500 0.25615700 0.25682200 1 I I21 1 0.50066500 0.75748800 0.25682200 1 I I22 1 0.00066500 0.74384300 0.74317800 1 I I23 1 0.49933500 0.24251200 0.74317800 1 I I24 1 0.75000000 0.02128500 0.27128500 1 I I25 1 0.25000000 0.97871500 0.72871500 1 I I26 1 0.75000000 0.49389500 0.74389500 1 I I27 1 0.25000000 0.50610500 0.25610500 1 " 573358,mp-573358,False,0.0,-0.8565171293257905,2001,"# generated using pymatgen data_CsBSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.12753300 _cell_length_b 6.26587500 _cell_length_c 7.82474118 _cell_angle_alpha 73.00392735 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBSe3 _chemical_formula_sum 'Cs4 B4 Se12' _cell_volume 615.51726957 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.42247600 0.21344700 0.74001300 1 Cs Cs1 1 0.57752400 0.78655300 0.25998700 1 Cs Cs2 1 0.92247600 0.28655300 0.25998700 1 Cs Cs3 1 0.07752400 0.71344700 0.74001300 1 B B4 1 0.26875900 0.15620800 0.29431400 1 B B5 1 0.23124100 0.65620800 0.29431400 1 B B6 1 0.76875900 0.34379200 0.70568600 1 B B7 1 0.73124100 0.84379200 0.70568600 1 Se Se8 1 0.31700800 0.66175900 0.06655700 1 Se Se9 1 0.30303600 0.83597000 0.44687400 1 Se Se10 1 0.59672400 0.68402000 0.79898500 1 Se Se11 1 0.90327600 0.18402000 0.79898500 1 Se Se12 1 0.19696400 0.33597000 0.44687400 1 Se Se13 1 0.18299200 0.16175900 0.06655700 1 Se Se14 1 0.69696400 0.16403000 0.55312600 1 Se Se15 1 0.09672400 0.81598000 0.20101500 1 Se Se16 1 0.80303600 0.66403000 0.55312600 1 Se Se17 1 0.68299200 0.33824100 0.93344300 1 Se Se18 1 0.81700800 0.83824100 0.93344300 1 Se Se19 1 0.40327600 0.31598000 0.20101500 1 " 571617,mp-571617,False,0.0,-0.529086491111111,2001,"# generated using pymatgen data_Sr2LiInGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66124900 _cell_length_b 7.55123200 _cell_length_c 17.57837600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiInGe2 _chemical_formula_sum 'Sr8 Li4 In4 Ge8' _cell_volume 618.72671263 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.34373000 0.93927900 1 Sr Sr1 1 0.25000000 0.84373000 0.56072100 1 Sr Sr2 1 0.75000000 0.15627000 0.43927900 1 Sr Sr3 1 0.75000000 0.49954900 0.27809200 1 Sr Sr4 1 0.75000000 0.99954900 0.22190800 1 Sr Sr5 1 0.75000000 0.65627000 0.06072100 1 Sr Sr6 1 0.25000000 0.50045100 0.72190800 1 Sr Sr7 1 0.25000000 0.00045100 0.77809200 1 Li Li8 1 0.25000000 0.98490500 0.06695400 1 Li Li9 1 0.75000000 0.51509500 0.56695400 1 Li Li10 1 0.75000000 0.01509500 0.93304600 1 Li Li11 1 0.25000000 0.48490500 0.43304600 1 In In12 1 0.75000000 0.16844800 0.65370400 1 In In13 1 0.25000000 0.83155200 0.34629600 1 In In14 1 0.75000000 0.66844800 0.84629600 1 In In15 1 0.25000000 0.33155200 0.15370400 1 Ge Ge16 1 0.75000000 0.22181800 0.06543100 1 Ge Ge17 1 0.75000000 0.78708900 0.68577600 1 Ge Ge18 1 0.25000000 0.21291100 0.31422400 1 Ge Ge19 1 0.25000000 0.71291100 0.18577600 1 Ge Ge20 1 0.25000000 0.27818200 0.56543100 1 Ge Ge21 1 0.75000000 0.28708900 0.81422400 1 Ge Ge22 1 0.25000000 0.77818200 0.93456900 1 Ge Ge23 1 0.75000000 0.72181800 0.43456900 1 " 542168,mp-542168,False,0.0,-2.3047774557327596,2001,"# generated using pymatgen data_Cs2CoSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06261948 _cell_length_b 10.91877394 _cell_length_c 8.23289100 _cell_angle_alpha 90.00013151 _cell_angle_beta 90.00016388 _cell_angle_gamma 78.62758452 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CoSiO4 _chemical_formula_sum 'Cs8 Co4 Si4 O16' _cell_volume 622.41548265 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.88509500 0.96170100 0.27341100 1 Cs Cs1 1 0.38510100 0.46169900 0.27340700 1 Cs Cs2 1 0.11490000 0.03830200 0.77340800 1 Cs Cs3 1 0.61490300 0.53830000 0.77340800 1 Cs Cs4 1 0.60839400 0.20277600 0.91702800 1 Cs Cs5 1 0.10838900 0.70277500 0.91702500 1 Cs Cs6 1 0.39160400 0.79722700 0.41702600 1 Cs Cs7 1 0.89161000 0.29722400 0.41702900 1 Co Co8 1 0.81043400 0.60348700 0.19404900 1 Co Co9 1 0.68957000 0.89651000 0.69405200 1 Co Co10 1 0.31043000 0.10348000 0.19405500 1 Co Co11 1 0.18957000 0.39652200 0.69405800 1 Si Si12 1 0.45207200 0.15068800 0.47887900 1 Si Si13 1 0.95207200 0.65068500 0.47888000 1 Si Si14 1 0.54792800 0.84931500 0.97888200 1 Si Si15 1 0.04793000 0.34931100 0.97888200 1 O O16 1 0.53016800 0.17670200 0.29277700 1 O O17 1 0.03016900 0.67669600 0.29277500 1 O O18 1 0.46983200 0.82330100 0.79277600 1 O O19 1 0.96983300 0.32329800 0.79277800 1 O O20 1 0.26086000 0.08696400 0.43757700 1 O O21 1 0.76086000 0.58696600 0.43758200 1 O O22 1 0.73913800 0.91303600 0.93758300 1 O O23 1 0.23914300 0.41303300 0.93758000 1 O O24 1 0.62271900 0.05551600 0.57989600 1 O O25 1 0.12270900 0.55551200 0.57989800 1 O O26 1 0.37729400 0.94448900 0.07989700 1 O O27 1 0.87728100 0.44448500 0.07989500 1 O O28 1 0.39466200 0.28360900 0.57987300 1 O O29 1 0.89466200 0.78360700 0.57987500 1 O O30 1 0.60534000 0.71639600 0.07987700 1 O O31 1 0.10533400 0.21639100 0.07987600 1 " 10392,mp-10392,False,0.0,-2.3425716949999993,2001,"# generated using pymatgen data_Sr3CdPtO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87165181 _cell_length_b 6.87165181 _cell_length_c 6.87165132 _cell_angle_alpha 90.23925439 _cell_angle_beta 90.23925439 _cell_angle_gamma 90.23925380 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3CdPtO6 _chemical_formula_sum 'Sr6 Cd2 Pt2 O12' _cell_volume 324.46810640 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.38685400 0.11314600 0.75000000 1 Sr Sr1 1 0.11314600 0.75000000 0.38685400 1 Sr Sr2 1 0.75000000 0.38685400 0.11314600 1 Sr Sr3 1 0.61314600 0.88685400 0.25000000 1 Sr Sr4 1 0.25000000 0.61314600 0.88685400 1 Sr Sr5 1 0.88685400 0.25000000 0.61314600 1 Cd Cd6 1 0.75000000 0.75000000 0.75000000 1 Cd Cd7 1 0.25000000 0.25000000 0.25000000 1 Pt Pt8 1 0.50000000 0.50000000 0.50000000 1 Pt Pt9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.94867900 0.08256800 0.28496600 1 O O11 1 0.28496600 0.94867900 0.08256800 1 O O12 1 0.08256800 0.28496600 0.94867900 1 O O13 1 0.55132100 0.21503400 0.41743200 1 O O14 1 0.41743200 0.55132100 0.21503400 1 O O15 1 0.21503400 0.41743200 0.55132100 1 O O16 1 0.05132100 0.91743200 0.71503400 1 O O17 1 0.71503400 0.05132100 0.91743200 1 O O18 1 0.91743200 0.71503400 0.05132100 1 O O19 1 0.44867900 0.78496600 0.58256800 1 O O20 1 0.78496600 0.58256800 0.44867900 1 O O21 1 0.58256800 0.44867900 0.78496600 1 " 10350,mp-10350,False,0.0,-2.84010233712963,2001,"# generated using pymatgen data_BaNdCuBO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55492700 _cell_length_b 5.55492700 _cell_length_c 7.65796200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNdCuBO5 _chemical_formula_sum 'Ba2 Nd2 Cu2 B2 O10' _cell_volume 236.30337205 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.51241100 1 Ba Ba1 1 0.00000000 0.00000000 0.51241100 1 Nd Nd2 1 0.50000000 0.50000000 0.00475200 1 Nd Nd3 1 0.00000000 0.00000000 0.00475200 1 Cu Cu4 1 0.00000000 0.50000000 0.78398300 1 Cu Cu5 1 0.50000000 0.00000000 0.78398300 1 B B6 1 0.50000000 0.00000000 0.26387600 1 B B7 1 0.00000000 0.50000000 0.26387600 1 O O8 1 0.34484700 0.15515300 0.17612700 1 O O9 1 0.15515300 0.65515300 0.17612700 1 O O10 1 0.00000000 0.50000000 0.44607100 1 O O11 1 0.50000000 0.00000000 0.44607100 1 O O12 1 0.84484700 0.34484700 0.17612700 1 O O13 1 0.65515300 0.84484700 0.17612700 1 O O14 1 0.25241600 0.75241600 0.79902600 1 O O15 1 0.24758400 0.25241600 0.79902600 1 O O16 1 0.75241600 0.74758400 0.79902600 1 O O17 1 0.74758400 0.24758400 0.79902600 1 " 10393,mp-10393,False,0.029445847500000788,-0.7304202181250004,2001,"# generated using pymatgen data_SmGaSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.43215476 _cell_length_b 11.43215476 _cell_length_c 4.37271100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 158.13928478 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmGaSb2 _chemical_formula_sum 'Sm2 Ga2 Sb4' _cell_volume 212.79435448 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.86272400 0.13727600 0.25000000 1 Sm Sm1 1 0.13727600 0.86272400 0.75000000 1 Ga Ga2 1 0.15837000 0.15837000 0.00000000 1 Ga Ga3 1 0.84163000 0.84163000 0.50000000 1 Sb Sb4 1 0.24977800 0.75022200 0.25000000 1 Sb Sb5 1 0.75022200 0.24977800 0.75000000 1 Sb Sb6 1 0.40767700 0.59232300 0.75000000 1 Sb Sb7 1 0.59232300 0.40767700 0.25000000 1 " 22288,mp-22288,False,0.00812538671296359,-1.9630463978472221,2001,"# generated using pymatgen data_BaCe2CoS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66299872 _cell_length_b 8.66299872 _cell_length_c 8.66299872 _cell_angle_alpha 126.78991660 _cell_angle_beta 126.78991660 _cell_angle_gamma 78.59368750 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCe2CoS5 _chemical_formula_sum 'Ba2 Ce4 Co2 S10' _cell_volume 403.62405936 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 Ce Ce2 1 0.83795600 0.66204400 0.50000000 1 Ce Ce3 1 0.66204400 0.16204400 0.82408900 1 Ce Ce4 1 0.33795600 0.83795600 0.17591100 1 Ce Ce5 1 0.16204400 0.33795600 0.50000000 1 Co Co6 1 0.25000000 0.75000000 0.50000000 1 Co Co7 1 0.75000000 0.25000000 0.50000000 1 S S8 1 0.98872900 0.48872900 0.20936900 1 S S9 1 0.72064000 0.22064000 0.20936900 1 S S10 1 0.01127100 0.51127100 0.79063100 1 S S11 1 0.51127100 0.72064000 0.50000000 1 S S12 1 0.22064000 0.01127100 0.50000000 1 S S13 1 0.48872900 0.27936000 0.50000000 1 S S14 1 0.77936000 0.98872900 0.50000000 1 S S15 1 0.27936000 0.77936000 0.79063100 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.50000000 0.50000000 0.00000000 1 " 22296,mp-22296,False,0.009109570394722155,-2.294812011052631,2001,"# generated using pymatgen data_V5(PbO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38299400 _cell_length_b 8.37877000 _cell_length_c 11.92502377 _cell_angle_alpha 81.27417903 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V5(PbO6)2 _chemical_formula_sum 'V10 Pb4 O24' _cell_volume 531.62746753 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.11963200 0.84607000 0.97579200 1 V V1 1 0.11963200 0.15393000 0.52420800 1 V V2 1 0.88036800 0.15393000 0.02420800 1 V V3 1 0.88036800 0.84607000 0.47579200 1 V V4 1 0.89460300 0.56383800 0.88179100 1 V V5 1 0.89460300 0.43616200 0.61820900 1 V V6 1 0.10539700 0.43616200 0.11820900 1 V V7 1 0.10539700 0.56383800 0.38179100 1 V V8 1 0.89234800 0.00000000 0.75000000 1 V V9 1 0.10765200 0.00000000 0.25000000 1 Pb Pb10 1 0.64662900 0.72071900 0.17747900 1 Pb Pb11 1 0.64662900 0.27928100 0.32252100 1 Pb Pb12 1 0.35337100 0.27928100 0.82252100 1 Pb Pb13 1 0.35337100 0.72071900 0.67747900 1 O O14 1 0.58690400 0.00000000 0.75000000 1 O O15 1 0.41309600 0.00000000 0.25000000 1 O O16 1 0.93909600 0.50000000 0.25000000 1 O O17 1 0.06090400 0.50000000 0.75000000 1 O O18 1 0.97689900 0.93936900 0.10549500 1 O O19 1 0.97689900 0.06063100 0.39450500 1 O O20 1 0.02310100 0.06063100 0.89450500 1 O O21 1 0.02310100 0.93936900 0.60549500 1 O O22 1 0.40865600 0.45391300 0.13708200 1 O O23 1 0.40865600 0.54608700 0.36291800 1 O O24 1 0.59134400 0.54608700 0.86291800 1 O O25 1 0.59134400 0.45391300 0.63708200 1 O O26 1 0.98852300 0.78749400 0.33003300 1 O O27 1 0.98852300 0.21250600 0.16996700 1 O O28 1 0.57828300 0.82663100 0.49245900 1 O O29 1 0.57828300 0.17336900 0.00754100 1 O O30 1 0.42171700 0.17336900 0.50754100 1 O O31 1 0.42171700 0.82663100 0.99245900 1 O O32 1 0.03587300 0.63518500 0.53034300 1 O O33 1 0.03587300 0.36481500 0.96965700 1 O O34 1 0.96412700 0.36481500 0.46965700 1 O O35 1 0.96412700 0.63518500 0.03034300 1 O O36 1 0.01147700 0.78749400 0.83003300 1 O O37 1 0.01147700 0.21250600 0.66996700 1 " 22287,mp-22287,False,0.0,-0.5293769733333337,2001,"# generated using pymatgen data_NbGeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92851700 _cell_length_b 6.52249100 _cell_length_c 7.47706500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbGeIr _chemical_formula_sum 'Nb4 Ge4 Ir4' _cell_volume 191.59019587 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.75000000 0.52629800 0.82141100 1 Nb Nb1 1 0.25000000 0.97370200 0.32141100 1 Nb Nb2 1 0.75000000 0.02629800 0.67858900 1 Nb Nb3 1 0.25000000 0.47370200 0.17858900 1 Ge Ge4 1 0.25000000 0.24058100 0.87665400 1 Ge Ge5 1 0.25000000 0.74058100 0.62334600 1 Ge Ge6 1 0.75000000 0.75941900 0.12334600 1 Ge Ge7 1 0.75000000 0.25941900 0.37665400 1 Ir Ir8 1 0.25000000 0.85612800 0.93860100 1 Ir Ir9 1 0.25000000 0.35612800 0.56139900 1 Ir Ir10 1 0.75000000 0.64387200 0.43860100 1 Ir Ir11 1 0.75000000 0.14387200 0.06139900 1 " 542164,mp-542164,False,0.0,-1.3391602167863441,2001,"# generated using pymatgen data_CsTb2Ag3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12359691 _cell_length_b 8.12359691 _cell_length_c 17.63785300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.08999951 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTb2Ag3Se5 _chemical_formula_sum 'Cs2 Tb4 Ag6 Se10' _cell_volume 597.92184067 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.56167800 0.43832200 0.75000000 1 Cs Cs1 1 0.43832200 0.56167800 0.25000000 1 Tb Tb2 1 0.69277700 0.30722300 0.40492500 1 Tb Tb3 1 0.30722300 0.69277700 0.59507500 1 Tb Tb4 1 0.30722300 0.69277700 0.90492500 1 Tb Tb5 1 0.69277700 0.30722300 0.09507500 1 Ag Ag6 1 0.84357000 0.15643000 0.75000000 1 Ag Ag7 1 0.15643000 0.84357000 0.25000000 1 Ag Ag8 1 0.91710400 0.08289600 0.45828300 1 Ag Ag9 1 0.08289600 0.91710400 0.54171700 1 Ag Ag10 1 0.08289600 0.91710400 0.95828300 1 Ag Ag11 1 0.91710400 0.08289600 0.04171700 1 Se Se12 1 0.93070000 0.06930000 0.88418400 1 Se Se13 1 0.06930000 0.93070000 0.11581600 1 Se Se14 1 0.06930000 0.93070000 0.38418400 1 Se Se15 1 0.93070000 0.06930000 0.61581600 1 Se Se16 1 0.24743000 0.75256900 0.75000000 1 Se Se17 1 0.75257000 0.24743000 0.25000000 1 Se Se18 1 0.68160100 0.31839900 0.93041500 1 Se Se19 1 0.31839900 0.68160100 0.06958500 1 Se Se20 1 0.31839900 0.68160100 0.43041500 1 Se Se21 1 0.68160100 0.31839900 0.56958500 1 " 22421,mp-22421,False,0.0,-1.831333936428571,2001,"# generated using pymatgen data_Fe2GeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02496673 _cell_length_b 6.02470855 _cell_length_c 6.02524808 _cell_angle_alpha 120.00046320 _cell_angle_beta 90.02829368 _cell_angle_gamma 119.99665421 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2GeO4 _chemical_formula_sum 'Fe4 Ge2 O8' _cell_volume 154.61876736 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00002200 0.49997600 0.00000500 1 Fe Fe1 1 0.49997900 0.00003100 0.50004100 1 Fe Fe2 1 0.00001600 0.50002900 0.49999500 1 Fe Fe3 1 0.00001800 0.00002400 0.50005600 1 Ge Ge4 1 0.62506200 0.75007000 0.87510100 1 Ge Ge5 1 0.37500200 0.25001300 0.12498200 1 O O6 1 0.25899600 0.50598300 0.75294900 1 O O7 1 0.25300600 0.00603200 0.75902900 1 O O8 1 0.25301400 0.00599500 0.24701200 1 O O9 1 0.25298600 0.49393300 0.24695600 1 O O10 1 0.74699300 0.99395000 0.75295300 1 O O11 1 0.74699600 0.50604000 0.75296000 1 O O12 1 0.74089500 0.49393600 0.24701900 1 O O13 1 0.74701500 0.99398900 0.24094100 1 " 18391,mp-18391,False,0.021652230909097625,-3.615543954318181,2001,"# generated using pymatgen data_Sm2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77073900 _cell_length_b 6.66276300 _cell_length_c 12.78995248 _cell_angle_alpha 71.66697570 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Si2O7 _chemical_formula_sum 'Sm8 Si8 O28' _cell_volume 547.69324595 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.82465700 0.15046900 0.15336500 1 Sm Sm1 1 0.32465700 0.84953100 0.34663500 1 Sm Sm2 1 0.17534300 0.84953100 0.84663500 1 Sm Sm3 1 0.67534300 0.15046900 0.65336500 1 Sm Sm4 1 0.60940300 0.47183300 0.86208500 1 Sm Sm5 1 0.10940300 0.52816700 0.63791500 1 Sm Sm6 1 0.39059700 0.52816700 0.13791500 1 Sm Sm7 1 0.89059700 0.47183300 0.36208500 1 Si Si8 1 0.92068100 0.70886800 0.10994000 1 Si Si9 1 0.42068100 0.29113200 0.39006000 1 Si Si10 1 0.07931900 0.29113200 0.89006000 1 Si Si11 1 0.57931900 0.70886800 0.60994000 1 Si Si12 1 0.67247000 0.89615400 0.91457800 1 Si Si13 1 0.17247000 0.10384600 0.58542200 1 Si Si14 1 0.32753000 0.10384600 0.08542200 1 Si Si15 1 0.82753000 0.89615400 0.41457800 1 O O16 1 0.10567000 0.66302500 0.04058100 1 O O17 1 0.60567000 0.33697500 0.45941900 1 O O18 1 0.89433000 0.33697500 0.95941900 1 O O19 1 0.39433000 0.66302500 0.54058100 1 O O20 1 0.82944100 0.79041300 0.85018900 1 O O21 1 0.32944100 0.20958700 0.64981100 1 O O22 1 0.17055900 0.20958700 0.14981100 1 O O23 1 0.67055900 0.79041300 0.35018900 1 O O24 1 0.59144100 0.12570600 0.84020500 1 O O25 1 0.09144100 0.87429400 0.65979500 1 O O26 1 0.40855900 0.87429400 0.15979500 1 O O27 1 0.90855900 0.12570600 0.34020500 1 O O28 1 0.98555500 0.79657500 0.21083900 1 O O29 1 0.48555500 0.20342500 0.28916100 1 O O30 1 0.01444500 0.20342500 0.78916100 1 O O31 1 0.51444500 0.79657500 0.71083900 1 O O32 1 0.71984100 0.90517800 0.53091100 1 O O33 1 0.21984100 0.09482200 0.96908900 1 O O34 1 0.28015900 0.09482200 0.46908900 1 O O35 1 0.78015900 0.90517800 0.03091100 1 O O36 1 0.01256300 0.72453700 0.45023300 1 O O37 1 0.51256300 0.27546300 0.04976700 1 O O38 1 0.98743700 0.27546300 0.54976700 1 O O39 1 0.48743700 0.72453700 0.95023300 1 O O40 1 0.72173100 0.50145400 0.66709400 1 O O41 1 0.22173100 0.49854600 0.83290600 1 O O42 1 0.27826900 0.49854600 0.33290600 1 O O43 1 0.77826900 0.50145400 0.16709400 1 " 7237,mp-7237,False,0.01887208250000061,-0.7080242041666667,2001,"# generated using pymatgen data_CuAgO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57763875 _cell_length_b 3.57763875 _cell_length_c 6.02654365 _cell_angle_alpha 68.79279138 _cell_angle_beta 68.79279138 _cell_angle_gamma 46.61217424 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAgO2 _chemical_formula_sum 'Cu1 Ag1 O2' _cell_volume 51.52530957 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.50000000 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.12455100 0.12455100 0.28377200 1 O O3 1 0.87544900 0.87544900 0.71622800 1 " 568865,mp-568865,False,0.02410481124999997,-1.0845190787500005,2001,"# generated using pymatgen data_ZrTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80397800 _cell_length_b 7.00967600 _cell_length_c 7.45095900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTe _chemical_formula_sum 'Zr4 Te4' _cell_volume 198.67723842 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.75000000 0.31085400 0.99173800 1 Zr Zr1 1 0.75000000 0.18914600 0.49173800 1 Zr Zr2 1 0.25000000 0.68914600 0.00826200 1 Zr Zr3 1 0.25000000 0.81085400 0.50826200 1 Te Te4 1 0.25000000 0.42670400 0.70902700 1 Te Te5 1 0.75000000 0.57329600 0.29097300 1 Te Te6 1 0.25000000 0.07329600 0.20902700 1 Te Te7 1 0.75000000 0.92670400 0.79097300 1 " 18464,mp-18464,False,0.0,-1.8960365511111108,2001,"# generated using pymatgen data_Rb4GeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93862900 _cell_length_b 11.08660700 _cell_length_c 11.12859582 _cell_angle_alpha 68.19077571 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4GeO4 _chemical_formula_sum 'Rb16 Ge4 O16' _cell_volume 794.80391178 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.68371300 0.29489800 0.07546200 1 Rb Rb1 1 0.18371300 0.20510200 0.92453800 1 Rb Rb2 1 0.31628700 0.70510200 0.92453800 1 Rb Rb3 1 0.81628700 0.79489800 0.07546200 1 Rb Rb4 1 0.90799800 0.19564200 0.43975900 1 Rb Rb5 1 0.40799800 0.30435800 0.56024100 1 Rb Rb6 1 0.09200200 0.80435800 0.56024100 1 Rb Rb7 1 0.59200200 0.69564200 0.43975900 1 Rb Rb8 1 0.16357500 0.39039600 0.13278100 1 Rb Rb9 1 0.66357500 0.10960400 0.86721900 1 Rb Rb10 1 0.83642500 0.60960400 0.86721900 1 Rb Rb11 1 0.33642500 0.89039600 0.13278100 1 Rb Rb12 1 0.88901100 0.41384200 0.65718900 1 Rb Rb13 1 0.38901100 0.08615800 0.34281100 1 Rb Rb14 1 0.11098900 0.58615800 0.34281100 1 Rb Rb15 1 0.61098900 0.91384200 0.65718900 1 Ge Ge16 1 0.86879600 0.99079400 0.25829500 1 Ge Ge17 1 0.36879600 0.50920600 0.74170500 1 Ge Ge18 1 0.13120400 0.00920600 0.74170500 1 Ge Ge19 1 0.63120400 0.49079400 0.25829500 1 O O20 1 0.00362100 0.84544200 0.27872600 1 O O21 1 0.50362100 0.65455800 0.72127400 1 O O22 1 0.99637900 0.15455800 0.72127400 1 O O23 1 0.49637900 0.34544200 0.27872600 1 O O24 1 0.73931500 0.46904800 0.41208600 1 O O25 1 0.23931500 0.03095200 0.58791400 1 O O26 1 0.26068500 0.53095200 0.58791400 1 O O27 1 0.76068500 0.96904800 0.41208600 1 O O28 1 0.02317800 0.13282600 0.20178200 1 O O29 1 0.52317800 0.36717400 0.79821800 1 O O30 1 0.97682200 0.86717400 0.79821800 1 O O31 1 0.47682200 0.63282600 0.20178200 1 O O32 1 0.67843200 0.01425100 0.14049200 1 O O33 1 0.17843200 0.48574900 0.85950800 1 O O34 1 0.32156800 0.98574900 0.85950800 1 O O35 1 0.82156800 0.51425100 0.14049200 1 " 1193975,mp-1193975,False,0.19991641500000057,-1.2548635910714283,2001,"# generated using pymatgen data_Pb3BrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94449600 _cell_length_b 7.10592900 _cell_length_c 16.42855800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3BrO3 _chemical_formula_sum 'Pb12 Br4 O12' _cell_volume 693.96145411 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.32480000 0.17913600 1 Pb Pb1 1 0.50000000 0.67520000 0.67913600 1 Pb Pb2 1 0.50000000 0.80814700 0.11040300 1 Pb Pb3 1 0.50000000 0.19185300 0.61040300 1 Pb Pb4 1 0.50000000 0.52325200 0.43467600 1 Pb Pb5 1 0.50000000 0.47674800 0.93467600 1 Pb Pb6 1 0.00000000 0.52484800 0.07927600 1 Pb Pb7 1 0.00000000 0.47515200 0.57927600 1 Pb Pb8 1 0.00000000 0.70900600 0.28147700 1 Pb Pb9 1 0.00000000 0.29099400 0.78147700 1 Pb Pb10 1 0.00000000 0.81160900 0.90812900 1 Pb Pb11 1 0.00000000 0.18839100 0.40812900 1 Br Br12 1 0.00000000 0.14189500 0.10606600 1 Br Br13 1 0.00000000 0.85810500 0.60606600 1 Br Br14 1 0.50000000 0.05805500 0.83071900 1 Br Br15 1 0.50000000 0.94194500 0.33071900 1 O O16 1 0.24068800 0.30998500 0.50833000 1 O O17 1 0.75931200 0.30998500 0.50833000 1 O O18 1 0.75931200 0.69001500 0.00833000 1 O O19 1 0.24068800 0.69001500 0.00833000 1 O O20 1 0.24343400 0.58580800 0.17585000 1 O O21 1 0.75656600 0.58580800 0.17585000 1 O O22 1 0.75656600 0.41419200 0.67585000 1 O O23 1 0.24343400 0.41419200 0.67585000 1 O O24 1 0.00000000 0.48250700 0.36912800 1 O O25 1 0.00000000 0.51749300 0.86912800 1 O O26 1 0.50000000 0.32930800 0.04796900 1 O O27 1 0.50000000 0.67069200 0.54796900 1 " 18527,mp-18527,False,0.0,-2.383068938751597,2001,"# generated using pymatgen data_CsMoPO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57345220 _cell_length_b 8.57345281 _cell_length_c 9.91000476 _cell_angle_alpha 111.65296363 _cell_angle_beta 111.65296751 _cell_angle_gamma 98.45237067 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMoPO6 _chemical_formula_sum 'Cs4 Mo4 P4 O24' _cell_volume 594.49197699 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.06778200 0.31778100 0.25000000 1 Cs Cs1 1 0.68221900 0.93221800 0.25000000 1 Cs Cs2 1 0.93221800 0.68221800 0.74999900 1 Cs Cs3 1 0.31778100 0.06778100 0.75000000 1 Mo Mo4 1 0.59142600 0.40857400 0.25000000 1 Mo Mo5 1 0.15857500 0.84142600 0.25000000 1 Mo Mo6 1 0.84142600 0.15857500 0.75000000 1 Mo Mo7 1 0.40857400 0.59142500 0.75000000 1 P P8 1 0.50518500 0.75518500 0.51036900 1 P P9 1 0.24481500 0.49481500 0.98963100 1 P P10 1 0.49481600 0.24481600 0.48963100 1 P P11 1 0.75518500 0.50518400 0.01036900 1 O O12 1 0.59782300 0.67686700 0.40804600 1 O O13 1 0.26882100 0.68977800 0.09195500 1 O O14 1 0.32313400 0.40217700 0.09195400 1 O O15 1 0.31022200 0.73117900 0.40804600 1 O O16 1 0.40217600 0.32313400 0.59195400 1 O O17 1 0.73117900 0.31022300 0.90804500 1 O O18 1 0.67686600 0.59782300 0.90804600 1 O O19 1 0.68977800 0.26882100 0.59195500 1 O O20 1 0.66672300 0.51955600 0.12590900 1 O O21 1 0.39364700 0.04081400 0.37409100 1 O O22 1 0.48044400 0.33327700 0.37409100 1 O O23 1 0.95918600 0.60635300 0.12590900 1 O O24 1 0.92004200 0.06647000 0.61117500 1 O O25 1 0.45529500 0.80886800 0.88882600 1 O O26 1 0.93353000 0.07995900 0.88882500 1 O O27 1 0.19113300 0.54470600 0.61117600 1 O O28 1 0.07995900 0.93353000 0.38882600 1 O O29 1 0.54470600 0.19113300 0.11117500 1 O O30 1 0.33327700 0.48044400 0.87409100 1 O O31 1 0.80886700 0.45529500 0.38882500 1 O O32 1 0.04081400 0.39364600 0.87409100 1 O O33 1 0.51955600 0.66672300 0.62591000 1 O O34 1 0.60635300 0.95918500 0.62590900 1 O O35 1 0.06646900 0.92004200 0.11117500 1 " 22504,mp-22504,False,0.0,-1.811281440357142,2001,"# generated using pymatgen data_Eu2SiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60820800 _cell_length_b 6.55309500 _cell_length_c 8.12477961 _cell_angle_alpha 71.90792729 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2SiS4 _chemical_formula_sum 'Eu4 Si2 S8' _cell_volume 334.44191527 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.78285700 0.54907400 1 Eu Eu1 1 0.75000000 0.21714300 0.45092600 1 Eu Eu2 1 0.25000000 0.72795300 0.07018000 1 Eu Eu3 1 0.75000000 0.27204700 0.92982000 1 Si Si4 1 0.75000000 0.77737300 0.29771200 1 Si Si5 1 0.25000000 0.22262700 0.70228800 1 S S6 1 0.50017100 0.00678000 0.76230000 1 S S7 1 0.00017100 0.99322000 0.23770000 1 S S8 1 0.49982900 0.99322000 0.23770000 1 S S9 1 0.99982900 0.00678000 0.76230000 1 S S10 1 0.75000000 0.57980700 0.13256200 1 S S11 1 0.25000000 0.42019300 0.86743800 1 S S12 1 0.75000000 0.60832800 0.56761500 1 S S13 1 0.25000000 0.39167200 0.43238500 1 " 505693,mp-505693,False,0.0,-0.6383457388333327,2001,"# generated using pymatgen data_Mg2GeB2Rh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42012100 _cell_length_b 9.42012100 _cell_length_c 2.93730300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2GeB2Rh5 _chemical_formula_sum 'Mg4 Ge2 B4 Rh10' _cell_volume 260.65238997 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.82533500 0.32533500 0.00000000 1 Mg Mg1 1 0.32533500 0.17466500 0.00000000 1 Mg Mg2 1 0.67466500 0.82533500 0.00000000 1 Mg Mg3 1 0.17466500 0.67466500 0.00000000 1 Ge Ge4 1 0.00000000 0.00000000 0.00000000 1 Ge Ge5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.62525400 0.12525400 0.00000000 1 B B7 1 0.12525400 0.37474600 0.00000000 1 B B8 1 0.87474600 0.62525400 0.00000000 1 B B9 1 0.37474600 0.87474600 0.00000000 1 Rh Rh10 1 0.07206700 0.21361600 0.50000000 1 Rh Rh11 1 0.21361600 0.92793300 0.50000000 1 Rh Rh12 1 0.78638400 0.07206700 0.50000000 1 Rh Rh13 1 0.92793300 0.78638400 0.50000000 1 Rh Rh14 1 0.42793300 0.71361600 0.50000000 1 Rh Rh15 1 0.57206700 0.28638400 0.50000000 1 Rh Rh16 1 0.71361600 0.57206700 0.50000000 1 Rh Rh17 1 0.28638400 0.42793300 0.50000000 1 Rh Rh18 1 0.50000000 0.00000000 0.50000000 1 Rh Rh19 1 0.00000000 0.50000000 0.50000000 1 " 505692,mp-505692,False,0.33983698847222144,0.2168728279166664,2001,"# generated using pymatgen data_Np5Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42958187 _cell_length_b 8.42958187 _cell_length_c 5.68741000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999894 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np5Ge4 _chemical_formula_sum 'Np10 Ge8' _cell_volume 349.99129208 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.33333300 0.66666700 0.00000000 1 Np Np1 1 0.66666700 0.33333300 0.50000000 1 Np Np2 1 0.66666700 0.33333300 0.00000000 1 Np Np3 1 0.33333300 0.66666700 0.50000000 1 Np Np4 1 0.29985300 0.00000000 0.25000000 1 Np Np5 1 0.29985300 0.29985300 0.75000000 1 Np Np6 1 0.00000000 0.70014700 0.75000000 1 Np Np7 1 0.00000000 0.29985300 0.25000000 1 Np Np8 1 0.70014700 0.70014700 0.25000000 1 Np Np9 1 0.70014700 0.00000000 0.75000000 1 Ge Ge10 1 0.63406200 0.00000000 0.25000000 1 Ge Ge11 1 0.63406200 0.63406200 0.75000000 1 Ge Ge12 1 0.00000000 0.36593800 0.75000000 1 Ge Ge13 1 0.00000000 0.63406200 0.25000000 1 Ge Ge14 1 0.36593800 0.36593800 0.25000000 1 Ge Ge15 1 0.36593800 0.00000000 0.75000000 1 Ge Ge16 1 0.00000000 0.00000000 0.00000000 1 Ge Ge17 1 0.00000000 0.00000000 0.50000000 1 " 22456,mp-22456,False,0.09124536177630738,-2.3079235349999996,2001,"# generated using pymatgen data_Ba2Tb2Co4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92112700 _cell_length_b 7.68920000 _cell_length_c 7.86510700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Tb2Co4O11 _chemical_formula_sum 'Ba2 Tb2 Co4 O11' _cell_volume 237.13556940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000100 0.00000000 0.75052900 1 Ba Ba1 1 0.50000100 0.00000000 0.24947100 1 Tb Tb2 1 0.50000100 0.50000000 0.27201400 1 Tb Tb3 1 0.50000100 0.50000000 0.72798600 1 Co Co4 1 0.00000000 0.25999800 0.00000000 1 Co Co5 1 0.00000000 0.74000200 0.00000000 1 Co Co6 1 0.00000000 0.74602200 0.49999900 1 Co Co7 1 0.00000000 0.25397800 0.49999900 1 O O8 1 0.00000000 0.30295000 0.77047200 1 O O9 1 0.00000000 0.69705000 0.22952800 1 O O10 1 0.00000000 0.30295000 0.22952800 1 O O11 1 0.00000000 0.69705000 0.77047200 1 O O12 1 0.50000100 0.27798500 0.49999900 1 O O13 1 0.50000100 0.72201600 0.49999900 1 O O14 1 0.50000100 0.31569500 0.00000000 1 O O15 1 0.50000100 0.68430500 0.00000000 1 O O16 1 0.00000000 0.00000000 0.00000000 1 O O17 1 0.00000000 0.50000000 0.49999900 1 O O18 1 0.00000000 0.00000000 0.49999900 1 " 542154,mp-542154,False,0.0,-0.27394195208333133,2001,"# generated using pymatgen data_Mo3Pd2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87822700 _cell_length_b 6.87822700 _cell_length_c 6.87822700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo3Pd2N _chemical_formula_sum 'Mo12 Pd8 N4' _cell_volume 325.40896520 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.79735000 0.04735000 0.12500000 1 Mo Mo1 1 0.04735000 0.12500000 0.79735000 1 Mo Mo2 1 0.54735000 0.37500000 0.20265000 1 Mo Mo3 1 0.87500000 0.29735000 0.45265000 1 Mo Mo4 1 0.12500000 0.79735000 0.04735000 1 Mo Mo5 1 0.20265000 0.54735000 0.37500000 1 Mo Mo6 1 0.29735000 0.45265000 0.87500000 1 Mo Mo7 1 0.45265000 0.87500000 0.29735000 1 Mo Mo8 1 0.62500000 0.70265000 0.95265000 1 Mo Mo9 1 0.95265000 0.62500000 0.70265000 1 Mo Mo10 1 0.37500000 0.20265000 0.54735000 1 Mo Mo11 1 0.70265000 0.95265000 0.62500000 1 Pd Pd12 1 0.18930800 0.18930800 0.18930800 1 Pd Pd13 1 0.43930800 0.06069200 0.93930800 1 Pd Pd14 1 0.93930800 0.43930800 0.06069200 1 Pd Pd15 1 0.06069200 0.93930800 0.43930800 1 Pd Pd16 1 0.31069200 0.81069200 0.68930800 1 Pd Pd17 1 0.68930800 0.31069200 0.81069200 1 Pd Pd18 1 0.81069200 0.68930800 0.31069200 1 Pd Pd19 1 0.56069200 0.56069200 0.56069200 1 N N20 1 0.87500000 0.87500000 0.87500000 1 N N21 1 0.12500000 0.37500000 0.62500000 1 N N22 1 0.62500000 0.12500000 0.37500000 1 N N23 1 0.37500000 0.62500000 0.12500000 1 " 562300,mp-562300,False,0.14348259312500833,-2.0749789714583335,2001,"# generated using pymatgen data_Co3BPO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94870530 _cell_length_b 8.11304349 _cell_length_c 8.09253815 _cell_angle_alpha 105.14596472 _cell_angle_beta 107.48466760 _cell_angle_gamma 107.73461972 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3BPO7 _chemical_formula_sum 'Co6 B2 P2 O14' _cell_volume 272.00274495 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.20195000 0.34481900 0.84833300 1 Co Co1 1 0.20347900 0.84918200 0.34595100 1 Co Co2 1 0.57244800 0.06427100 0.78607500 1 Co Co3 1 0.51932800 0.30154700 0.52071500 1 Co Co4 1 0.51525800 0.52216700 0.30099200 1 Co Co5 1 0.57234800 0.78514700 0.06375100 1 B B6 1 0.87030900 0.04921400 0.48217900 1 B B7 1 0.87013700 0.48239400 0.05029200 1 P P8 1 0.22160200 0.05942000 0.05962100 1 P P9 1 0.21031300 0.60278700 0.60227700 1 O O10 1 0.43187700 0.23958800 0.24057500 1 O O11 1 0.42251500 0.97972000 0.97908300 1 O O12 1 0.25535700 0.45738900 0.45662100 1 O O13 1 0.85783500 0.55095800 0.55050600 1 O O14 1 0.01542200 0.10718200 0.90976500 1 O O15 1 0.01477900 0.90877500 0.10695800 1 O O16 1 0.36557600 0.79884200 0.59791900 1 O O17 1 0.36384900 0.59762100 0.79829900 1 O O18 1 0.82042700 0.18263500 0.60306400 1 O O19 1 0.82171600 0.60337700 0.18462700 1 O O20 1 0.61914300 0.89406400 0.33577000 1 O O21 1 0.61967000 0.33747800 0.89371600 1 O O22 1 0.17409500 0.51442600 0.07228900 1 O O23 1 0.17466900 0.07189600 0.51552100 1 " 505682,mp-505682,False,0.0,-1.0136135077777775,2001,"# generated using pymatgen data_Dy2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06698700 _cell_length_b 11.54166600 _cell_length_c 22.20945200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Te _chemical_formula_sum 'Dy24 Te12' _cell_volume 1042.50735893 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.25000000 0.15175700 0.39141000 1 Dy Dy1 1 0.75000000 0.84824300 0.60859000 1 Dy Dy2 1 0.75000000 0.65175700 0.10859000 1 Dy Dy3 1 0.25000000 0.34824300 0.89141000 1 Dy Dy4 1 0.25000000 0.45595500 0.33996400 1 Dy Dy5 1 0.75000000 0.54404500 0.66003600 1 Dy Dy6 1 0.75000000 0.95595500 0.16003600 1 Dy Dy7 1 0.25000000 0.04404500 0.83996400 1 Dy Dy8 1 0.25000000 0.73462700 0.23339900 1 Dy Dy9 1 0.75000000 0.26537300 0.76660100 1 Dy Dy10 1 0.75000000 0.23462700 0.26660100 1 Dy Dy11 1 0.25000000 0.76537300 0.73339900 1 Dy Dy12 1 0.25000000 0.11612400 0.03424700 1 Dy Dy13 1 0.75000000 0.88387600 0.96575300 1 Dy Dy14 1 0.75000000 0.61612400 0.46575300 1 Dy Dy15 1 0.25000000 0.38387600 0.53424700 1 Dy Dy16 1 0.25000000 0.41513900 0.14672900 1 Dy Dy17 1 0.75000000 0.58486100 0.85327100 1 Dy Dy18 1 0.75000000 0.91513900 0.35327100 1 Dy Dy19 1 0.25000000 0.08486100 0.64672900 1 Dy Dy20 1 0.25000000 0.61309300 0.98310100 1 Dy Dy21 1 0.75000000 0.38690700 0.01689900 1 Dy Dy22 1 0.75000000 0.11309300 0.51689900 1 Dy Dy23 1 0.25000000 0.88690700 0.48310100 1 Te Te24 1 0.25000000 0.85069400 0.06888400 1 Te Te25 1 0.75000000 0.14930600 0.93111600 1 Te Te26 1 0.75000000 0.35069400 0.43111600 1 Te Te27 1 0.25000000 0.64930600 0.56888400 1 Te Te28 1 0.25000000 0.71193800 0.37263100 1 Te Te29 1 0.75000000 0.28806200 0.62736900 1 Te Te30 1 0.75000000 0.21193800 0.12736900 1 Te Te31 1 0.25000000 0.78806200 0.87263100 1 Te Te32 1 0.25000000 0.02036800 0.26083700 1 Te Te33 1 0.75000000 0.97963200 0.73916300 1 Te Te34 1 0.75000000 0.52036800 0.23916300 1 Te Te35 1 0.25000000 0.47963200 0.76083700 1 " 542157,mp-542157,False,0.0957693076041668,-2.014651180104167,2001,"# generated using pymatgen data_FeCoPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53003100 _cell_length_b 7.41591600 _cell_length_c 7.47955000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCoPO5 _chemical_formula_sum 'Fe4 Co4 P4 O20' _cell_volume 362.20589530 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.75000000 0.84817900 0.71622300 1 Fe Fe1 1 0.25000000 0.15182100 0.28377700 1 Fe Fe2 1 0.75000000 0.34817900 0.78377700 1 Fe Fe3 1 0.25000000 0.65182100 0.21622300 1 Co Co4 1 0.00000000 0.00000000 0.00000000 1 Co Co5 1 0.50000000 0.00000000 0.00000000 1 Co Co6 1 0.50000000 0.50000000 0.50000000 1 Co Co7 1 0.00000000 0.50000000 0.50000000 1 P P8 1 0.75000000 0.62267700 0.13306300 1 P P9 1 0.25000000 0.37732300 0.86693700 1 P P10 1 0.75000000 0.12267700 0.36693700 1 P P11 1 0.25000000 0.87732300 0.63306300 1 O O12 1 0.75000000 0.59643900 0.64300600 1 O O13 1 0.25000000 0.40356100 0.35699400 1 O O14 1 0.75000000 0.09643900 0.85699400 1 O O15 1 0.25000000 0.90356100 0.14300600 1 O O16 1 0.75000000 0.79371500 0.01063200 1 O O17 1 0.25000000 0.20628500 0.98936800 1 O O18 1 0.75000000 0.29371500 0.48936800 1 O O19 1 0.25000000 0.70628500 0.51063200 1 O O20 1 0.75000000 0.95017000 0.47803700 1 O O21 1 0.25000000 0.04983000 0.52196300 1 O O22 1 0.75000000 0.45017000 0.02196300 1 O O23 1 0.25000000 0.54983000 0.97803700 1 O O24 1 0.94080200 0.63004700 0.25732600 1 O O25 1 0.44080200 0.36995300 0.74267400 1 O O26 1 0.55919800 0.13004700 0.24267400 1 O O27 1 0.05919800 0.86995300 0.75732600 1 O O28 1 0.05919800 0.36995300 0.74267400 1 O O29 1 0.55919800 0.63004700 0.25732600 1 O O30 1 0.44080200 0.86995300 0.75732600 1 O O31 1 0.94080200 0.13004700 0.24267400 1 " 571582,mp-571582,False,0.0,-0.6228331048148148,2001,"# generated using pymatgen data_TlHg3Sb2Br3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76356300 _cell_length_b 13.48534500 _cell_length_c 13.51803000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlHg3Sb2Br3 _chemical_formula_sum 'Tl4 Hg12 Sb8 Br12' _cell_volume 1232.96573446 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.99812200 0.75000000 0.75752800 1 Tl Tl1 1 0.00187800 0.75000000 0.25752800 1 Tl Tl2 1 0.99812200 0.25000000 0.74247200 1 Tl Tl3 1 0.00187800 0.25000000 0.24247200 1 Hg Hg4 1 0.46705600 0.00000000 0.75000000 1 Hg Hg5 1 0.53568200 0.75000000 0.01324300 1 Hg Hg6 1 0.46705600 0.50000000 0.75000000 1 Hg Hg7 1 0.53294400 0.00000000 0.25000000 1 Hg Hg8 1 0.46431800 0.25000000 0.98675700 1 Hg Hg9 1 0.00000000 0.50000000 0.00000000 1 Hg Hg10 1 0.00000000 0.50000000 0.50000000 1 Hg Hg11 1 0.53568200 0.25000000 0.48675700 1 Hg Hg12 1 0.46431800 0.75000000 0.51324300 1 Hg Hg13 1 0.53294400 0.50000000 0.25000000 1 Hg Hg14 1 0.00000000 0.00000000 0.00000000 1 Hg Hg15 1 0.00000000 0.00000000 0.50000000 1 Sb Sb16 1 0.37170600 0.94365400 0.55986500 1 Sb Sb17 1 0.62829400 0.94365400 0.05986500 1 Sb Sb18 1 0.37170600 0.55634600 0.55986500 1 Sb Sb19 1 0.62829400 0.55634600 0.05986500 1 Sb Sb20 1 0.37170600 0.44365400 0.94013500 1 Sb Sb21 1 0.37170600 0.05634600 0.94013500 1 Sb Sb22 1 0.62829400 0.44365400 0.44013500 1 Sb Sb23 1 0.62829400 0.05634600 0.44013500 1 Br Br24 1 0.53289800 0.75000000 0.79748300 1 Br Br25 1 0.53289800 0.25000000 0.70251700 1 Br Br26 1 0.89687400 0.25000000 0.99059800 1 Br Br27 1 0.89879300 0.00000000 0.75000000 1 Br Br28 1 0.46710200 0.75000000 0.29748300 1 Br Br29 1 0.89879300 0.50000000 0.75000000 1 Br Br30 1 0.10312600 0.75000000 0.00940200 1 Br Br31 1 0.10120700 0.50000000 0.25000000 1 Br Br32 1 0.89687400 0.75000000 0.50940200 1 Br Br33 1 0.10120700 0.00000000 0.25000000 1 Br Br34 1 0.10312600 0.25000000 0.49059800 1 Br Br35 1 0.46710200 0.25000000 0.20251700 1 " 542251,mp-542251,False,0.0,-0.6711495716666663,2001,"# generated using pymatgen data_LaCdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97003408 _cell_length_b 7.97003408 _cell_length_c 4.21948600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000063 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCdAu _chemical_formula_sum 'La3 Cd3 Au3' _cell_volume 232.11891700 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.40891700 0.00000000 0.00000000 1 La La1 1 0.59108300 0.59108300 0.00000000 1 La La2 1 0.00000000 0.40891700 0.00000000 1 Cd Cd3 1 0.75043200 0.00000000 0.50000000 1 Cd Cd4 1 0.24956800 0.24956800 0.50000000 1 Cd Cd5 1 0.00000000 0.75043200 0.50000000 1 Au Au6 1 0.66666700 0.33333300 0.50000000 1 Au Au7 1 0.33333300 0.66666700 0.50000000 1 Au Au8 1 0.00000000 0.00000000 0.00000000 1 " 542158,mp-542158,False,0.005287828541661099,-2.077779030416666,2001,"# generated using pymatgen data_FeNiPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43263600 _cell_length_b 7.40111600 _cell_length_c 7.49167300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeNiPO5 _chemical_formula_sum 'Fe4 Ni4 P4 O20' _cell_volume 356.66870164 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.25000000 0.64957600 0.20654900 1 Fe Fe1 1 0.75000000 0.85042400 0.70654900 1 Fe Fe2 1 0.75000000 0.35042400 0.79345100 1 Fe Fe3 1 0.25000000 0.14957600 0.29345100 1 Ni Ni4 1 0.50000000 0.00000000 0.00000000 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 Ni Ni6 1 0.50000000 0.50000000 0.50000000 1 Ni Ni7 1 0.00000000 0.50000000 0.50000000 1 P P8 1 0.75000000 0.63017100 0.14155800 1 P P9 1 0.75000000 0.13017100 0.35844200 1 P P10 1 0.25000000 0.86982900 0.64155800 1 P P11 1 0.25000000 0.36982900 0.85844200 1 O O12 1 0.55580600 0.63137100 0.26456000 1 O O13 1 0.25000000 0.39906900 0.36015600 1 O O14 1 0.75000000 0.10093100 0.86015600 1 O O15 1 0.75000000 0.80374700 0.02593700 1 O O16 1 0.75000000 0.30374700 0.47406300 1 O O17 1 0.25000000 0.89906900 0.13984400 1 O O18 1 0.75000000 0.60093100 0.63984400 1 O O19 1 0.05580600 0.36862900 0.73544000 1 O O20 1 0.05580600 0.86862900 0.76456000 1 O O21 1 0.75000000 0.46057900 0.02504900 1 O O22 1 0.55580600 0.13137100 0.23544000 1 O O23 1 0.25000000 0.03942100 0.52504900 1 O O24 1 0.25000000 0.53942100 0.97495100 1 O O25 1 0.94419400 0.63137100 0.26456000 1 O O26 1 0.44419400 0.36862900 0.73544000 1 O O27 1 0.94419400 0.13137100 0.23544000 1 O O28 1 0.44419400 0.86862900 0.76456000 1 O O29 1 0.25000000 0.19625300 0.97406300 1 O O30 1 0.25000000 0.69625300 0.52593700 1 O O31 1 0.75000000 0.96057900 0.47495100 1 " 22264,mp-22264,False,0.0010900627343755076,-3.1540787438290234,2001,"# generated using pymatgen data_CsSr2Nb3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99915500 _cell_length_b 3.99915500 _cell_length_c 15.67115000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSr2Nb3O10 _chemical_formula_sum 'Cs1 Sr2 Nb3 O10' _cell_volume 250.63247422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Sr Sr1 1 0.50000000 0.50000000 0.85500400 1 Sr Sr2 1 0.50000000 0.50000000 0.14499600 1 Nb Nb3 1 0.00000000 0.00000000 0.71812200 1 Nb Nb4 1 0.00000000 0.00000000 0.28187800 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.00000000 0.00000000 0.60362300 1 O O7 1 0.00000000 0.00000000 0.39637700 1 O O8 1 0.50000000 0.00000000 0.74402900 1 O O9 1 0.00000000 0.50000000 0.74402900 1 O O10 1 0.50000000 0.00000000 0.25597100 1 O O11 1 0.00000000 0.50000000 0.25597100 1 O O12 1 0.00000000 0.50000000 0.00000000 1 O O13 1 0.50000000 0.00000000 0.00000000 1 O O14 1 0.00000000 0.00000000 0.12669800 1 O O15 1 0.00000000 0.00000000 0.87330200 1 " 22423,mp-22423,False,0.04150291837963049,-2.0218354639583334,2001,"# generated using pymatgen data_BaLa2CoS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.80880909 _cell_length_b 8.80880909 _cell_length_c 8.80880909 _cell_angle_alpha 126.06872135 _cell_angle_beta 126.06872135 _cell_angle_gamma 79.77522176 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2CoS5 _chemical_formula_sum 'Ba2 La4 Co2 S10' _cell_volume 431.36946903 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 La La2 1 0.33572600 0.16427400 0.50000000 1 La La3 1 0.16427400 0.66427400 0.82854900 1 La La4 1 0.83572600 0.33572600 0.17145100 1 La La5 1 0.66427400 0.83572600 0.50000000 1 Co Co6 1 0.75000000 0.25000000 0.50000000 1 Co Co7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.49159200 0.99159200 0.20797400 1 S S9 1 0.21638200 0.71638200 0.20797400 1 S S10 1 0.50840800 0.00840800 0.79202600 1 S S11 1 0.00840800 0.21638200 0.50000000 1 S S12 1 0.71638200 0.50840800 0.50000000 1 S S13 1 0.99159200 0.78361800 0.50000000 1 S S14 1 0.28361800 0.49159200 0.50000000 1 S S15 1 0.78361800 0.28361800 0.79202600 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 7219,mp-7219,False,0.0,-1.5283195575224493,2001,"# generated using pymatgen data_Na2ZrSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01540834 _cell_length_b 7.01540834 _cell_length_c 7.33795997 _cell_angle_alpha 80.70524019 _cell_angle_beta 80.70524019 _cell_angle_gamma 120.08182507 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZrSe3 _chemical_formula_sum 'Na4 Zr2 Se6' _cell_volume 295.70624407 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.50000000 0.50000000 1 Na Na2 1 0.84236700 0.15763300 0.50000000 1 Na Na3 1 0.15763300 0.84236700 0.50000000 1 Zr Zr4 1 0.33122700 0.66877300 0.00000000 1 Zr Zr5 1 0.66877300 0.33122700 0.00000000 1 Se Se6 1 0.56283100 0.92423400 0.22419900 1 Se Se7 1 0.71404700 0.71404700 0.77720700 1 Se Se8 1 0.43716900 0.07576600 0.77580100 1 Se Se9 1 0.07576600 0.43716900 0.77580100 1 Se Se10 1 0.92423400 0.56283100 0.22419900 1 Se Se11 1 0.28595300 0.28595300 0.22279300 1 " 18495,mp-18495,False,0.0,-2.928812119711538,2001,"# generated using pymatgen data_SrLi(B3O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61179452 _cell_length_b 8.61179452 _cell_length_c 8.61179470 _cell_angle_alpha 77.83245129 _cell_angle_beta 77.83245129 _cell_angle_gamma 77.83245868 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLi(B3O5)3 _chemical_formula_sum 'Sr2 Li2 B18 O30' _cell_volume 600.98528231 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.49219200 0.49219200 0.49219200 1 Sr Sr1 1 0.99219200 0.99219200 0.99219200 1 Li Li2 1 0.23313300 0.23313300 0.23313300 1 Li Li3 1 0.73313300 0.73313300 0.73313300 1 B B4 1 0.62513000 0.76886600 0.10389300 1 B B5 1 0.71128600 0.27530900 0.83366000 1 B B6 1 0.33366000 0.77530900 0.21128600 1 B B7 1 0.21128600 0.33366000 0.77530900 1 B B8 1 0.26886600 0.12513000 0.60389300 1 B B9 1 0.60389300 0.26886600 0.12513000 1 B B10 1 0.12513000 0.60389300 0.26886600 1 B B11 1 0.27530900 0.83366000 0.71128600 1 B B12 1 0.76886600 0.10389300 0.62513000 1 B B13 1 0.10389300 0.62513000 0.76886600 1 B B14 1 0.28057900 0.93976200 0.42276800 1 B B15 1 0.42276800 0.28057900 0.93976200 1 B B16 1 0.93976200 0.42276800 0.28057900 1 B B17 1 0.78057900 0.92276800 0.43976200 1 B B18 1 0.43976200 0.78057900 0.92276800 1 B B19 1 0.92276800 0.43976200 0.78057900 1 B B20 1 0.83366000 0.71128600 0.27530900 1 B B21 1 0.77530900 0.21128600 0.33366000 1 O O22 1 0.76912100 0.79533000 0.12531400 1 O O23 1 0.12531400 0.76912100 0.79533000 1 O O24 1 0.23108100 0.50505500 0.73515200 1 O O25 1 0.50505500 0.73515200 0.23108100 1 O O26 1 0.79533000 0.12531400 0.76912100 1 O O27 1 0.00505500 0.73108100 0.23515200 1 O O28 1 0.73108100 0.23515200 0.00505500 1 O O29 1 0.23515200 0.00505500 0.73108100 1 O O30 1 0.27476100 0.25973700 0.92548700 1 O O31 1 0.25973700 0.92548700 0.27476100 1 O O32 1 0.92548700 0.27476100 0.25973700 1 O O33 1 0.75973700 0.77476100 0.42548700 1 O O34 1 0.77476100 0.42548700 0.75973700 1 O O35 1 0.42548700 0.75973700 0.77476100 1 O O36 1 0.26912100 0.62531400 0.29533000 1 O O37 1 0.29533000 0.26912100 0.62531400 1 O O38 1 0.30747700 0.81126300 0.54248400 1 O O39 1 0.54248400 0.30747700 0.81126300 1 O O40 1 0.81126300 0.54248400 0.30747700 1 O O41 1 0.80747700 0.04248400 0.31126300 1 O O42 1 0.31126300 0.80747700 0.04248400 1 O O43 1 0.04248400 0.31126300 0.80747700 1 O O44 1 0.27497400 0.09839700 0.44688900 1 O O45 1 0.44688900 0.27497400 0.09839700 1 O O46 1 0.09839700 0.44688900 0.27497400 1 O O47 1 0.77497400 0.94688900 0.59839700 1 O O48 1 0.59839700 0.77497400 0.94688900 1 O O49 1 0.94688900 0.59839700 0.77497400 1 O O50 1 0.73515200 0.23108100 0.50505500 1 O O51 1 0.62531400 0.29533000 0.26912100 1 " 18483,mp-18483,False,0.0,-2.426575762666666,2001,"# generated using pymatgen data_Rb6Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31789900 _cell_length_b 6.85814700 _cell_length_c 11.51824297 _cell_angle_alpha 54.56863473 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb6Si2O7 _chemical_formula_sum 'Rb12 Si4 O14' _cell_volume 599.74643133 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.35288200 0.52297400 0.59136300 1 Rb Rb1 1 0.14711800 0.52297400 0.09136300 1 Rb Rb2 1 0.64711800 0.47702600 0.40863700 1 Rb Rb3 1 0.97285000 0.70832900 0.54358200 1 Rb Rb4 1 0.47285000 0.29167100 0.95641800 1 Rb Rb5 1 0.02715000 0.29167100 0.45641800 1 Rb Rb6 1 0.52715000 0.70832900 0.04358200 1 Rb Rb7 1 0.27887100 0.89244300 0.72484300 1 Rb Rb8 1 0.77887100 0.10755700 0.77515700 1 Rb Rb9 1 0.72112900 0.10755700 0.27515700 1 Rb Rb10 1 0.22112900 0.89244300 0.22484300 1 Rb Rb11 1 0.85288200 0.47702600 0.90863700 1 Si Si12 1 0.63203400 0.83284600 0.62178500 1 Si Si13 1 0.86796600 0.83284600 0.12178500 1 Si Si14 1 0.36796600 0.16715400 0.37821500 1 Si Si15 1 0.13203400 0.16715400 0.87821500 1 O O16 1 0.27661600 0.99603100 0.93560700 1 O O17 1 0.00000000 0.00000000 0.00000000 1 O O18 1 0.50000000 0.00000000 0.50000000 1 O O19 1 0.92130300 0.76617700 0.27734800 1 O O20 1 0.77661600 0.00396900 0.56439300 1 O O21 1 0.72338400 0.00396900 0.06439300 1 O O22 1 0.22338400 0.99603100 0.43560700 1 O O23 1 0.65616900 0.59181500 0.62399800 1 O O24 1 0.15616900 0.40818500 0.87600200 1 O O25 1 0.34383100 0.40818500 0.37600200 1 O O26 1 0.84383100 0.59181500 0.12399800 1 O O27 1 0.57869700 0.76617700 0.77734800 1 O O28 1 0.07869700 0.23382300 0.72265200 1 O O29 1 0.42130300 0.23382300 0.22265200 1 " 571353,mp-571353,False,0.026217794166666586,-0.2692308324999999,2001,"# generated using pymatgen data_BaSn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46930159 _cell_length_b 5.46930159 _cell_length_c 7.18800500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999505 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSn5 _chemical_formula_sum 'Ba1 Sn5' _cell_volume 186.20990051 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Sn Sn1 1 0.66666700 0.33333300 0.79251700 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 Sn Sn3 1 0.66666700 0.33333300 0.20748300 1 Sn Sn4 1 0.33333300 0.66666700 0.20748300 1 Sn Sn5 1 0.33333300 0.66666700 0.79251700 1 " 19056,mp-19056,False,0.0,-3.071337157252875,2001,"# generated using pymatgen data_HoMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19824867 _cell_length_b 6.19824867 _cell_length_c 11.53951900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000715 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoMnO3 _chemical_formula_sum 'Ho6 Mn6 O18' _cell_volume 383.93375698 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.66666700 0.33333300 0.23029400 1 Ho Ho1 1 0.33333300 0.66666700 0.73029400 1 Ho Ho2 1 0.66666700 0.33333300 0.73029400 1 Ho Ho3 1 0.33333300 0.66666700 0.23029400 1 Ho Ho4 1 0.00000000 0.00000000 0.77401700 1 Ho Ho5 1 0.00000000 0.00000000 0.27401700 1 Mn Mn6 1 0.66653300 0.00000000 0.49919400 1 Mn Mn7 1 0.66653300 0.66653300 0.99919400 1 Mn Mn8 1 0.00000000 0.33346700 0.99919400 1 Mn Mn9 1 0.00000000 0.66653300 0.49919400 1 Mn Mn10 1 0.33346700 0.33346700 0.49919400 1 Mn Mn11 1 0.33346700 0.00000000 0.99919400 1 O O12 1 0.66666700 0.33333300 0.02025300 1 O O13 1 0.33333300 0.66666700 0.52025300 1 O O14 1 0.66666700 0.33333300 0.52025300 1 O O15 1 0.33333300 0.66666700 0.02025300 1 O O16 1 0.00000000 0.00000000 0.97440600 1 O O17 1 0.00000000 0.00000000 0.47440600 1 O O18 1 0.35923400 0.00000000 0.83441100 1 O O19 1 0.35923400 0.35923400 0.33441100 1 O O20 1 0.00000000 0.64076600 0.33441100 1 O O21 1 0.00000000 0.35923400 0.83441100 1 O O22 1 0.64076600 0.64076600 0.83441100 1 O O23 1 0.64076600 0.00000000 0.33441100 1 O O24 1 0.30703000 0.00000000 0.16422300 1 O O25 1 0.30703000 0.30703000 0.66422300 1 O O26 1 0.00000000 0.69297000 0.66422300 1 O O27 1 0.00000000 0.30703000 0.16422300 1 O O28 1 0.69297000 0.69297000 0.16422300 1 O O29 1 0.69297000 0.00000000 0.66422300 1 " 571383,mp-571383,False,0.0026224764583338,-0.5581775859635414,2001,"# generated using pymatgen data_PdSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.79151400 _cell_length_b 11.79151400 _cell_length_c 7.13322200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdSe _chemical_formula_sum 'Pd24 Se24' _cell_volume 991.80177744 _cell_formula_units_Z 24 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.26891300 0.14261800 0.50000000 1 Pd Pd1 1 0.64261800 0.76891300 0.00000000 1 Pd Pd2 1 0.04547800 0.87002400 0.50000000 1 Pd Pd3 1 0.85738200 0.26891300 0.00000000 1 Pd Pd4 1 0.37002400 0.54547800 0.00000000 1 Pd Pd5 1 0.14261800 0.73108700 0.00000000 1 Pd Pd6 1 0.95452200 0.12997600 0.50000000 1 Pd Pd7 1 0.62997600 0.45452200 0.00000000 1 Pd Pd8 1 0.54547800 0.62997600 0.50000000 1 Pd Pd9 1 0.38690900 0.88690900 0.75000000 1 Pd Pd10 1 0.88690900 0.61309100 0.25000000 1 Pd Pd11 1 0.11309100 0.38690900 0.25000000 1 Pd Pd12 1 0.76891300 0.35738200 0.50000000 1 Pd Pd13 1 0.61309100 0.11309100 0.75000000 1 Pd Pd14 1 0.23108700 0.64261800 0.50000000 1 Pd Pd15 1 0.45452200 0.37002400 0.50000000 1 Pd Pd16 1 0.87002400 0.95452200 0.00000000 1 Pd Pd17 1 0.61309100 0.11309100 0.25000000 1 Pd Pd18 1 0.38690900 0.88690900 0.25000000 1 Pd Pd19 1 0.88690900 0.61309100 0.75000000 1 Pd Pd20 1 0.11309100 0.38690900 0.75000000 1 Pd Pd21 1 0.73108700 0.85738200 0.50000000 1 Pd Pd22 1 0.35738200 0.23108700 0.00000000 1 Pd Pd23 1 0.12997600 0.04547800 0.00000000 1 Se Se24 1 0.17694300 0.88981300 0.22363100 1 Se Se25 1 0.09634700 0.59634700 0.25000000 1 Se Se26 1 0.40365300 0.09634700 0.25000000 1 Se Se27 1 0.88981300 0.82305700 0.72363100 1 Se Se28 1 0.61018700 0.32305700 0.72363100 1 Se Se29 1 0.67694300 0.61018700 0.77636900 1 Se Se30 1 0.82305700 0.11018700 0.22363100 1 Se Se31 1 0.59634700 0.90365300 0.75000000 1 Se Se32 1 0.90365300 0.40365300 0.25000000 1 Se Se33 1 0.11018700 0.17694300 0.27636900 1 Se Se34 1 0.32305700 0.38981300 0.22363100 1 Se Se35 1 0.32305700 0.38981300 0.77636900 1 Se Se36 1 0.38981300 0.67694300 0.27636900 1 Se Se37 1 0.88981300 0.82305700 0.27636900 1 Se Se38 1 0.90365300 0.40365300 0.75000000 1 Se Se39 1 0.38981300 0.67694300 0.72363100 1 Se Se40 1 0.61018700 0.32305700 0.27636900 1 Se Se41 1 0.17694300 0.88981300 0.77636900 1 Se Se42 1 0.40365300 0.09634700 0.75000000 1 Se Se43 1 0.67694300 0.61018700 0.22363100 1 Se Se44 1 0.09634700 0.59634700 0.75000000 1 Se Se45 1 0.11018700 0.17694300 0.72363100 1 Se Se46 1 0.59634700 0.90365300 0.25000000 1 Se Se47 1 0.82305700 0.11018700 0.77636900 1 " 571394,mp-571394,False,0.12622146944444257,-0.26144100258333225,2001,"# generated using pymatgen data_KC2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63263500 _cell_length_b 7.43165500 _cell_length_c 8.44381400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KC2N3 _chemical_formula_sum 'K4 C8 N12' _cell_volume 416.20787832 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.50000000 0.31788400 1 K K1 1 0.75000000 0.00000000 0.31788400 1 K K2 1 0.25000000 0.50000000 0.68211600 1 K K3 1 0.25000000 0.00000000 0.68211600 1 C C4 1 0.14327800 0.25000000 0.06322200 1 C C5 1 0.76464000 0.25000000 0.68061400 1 C C6 1 0.35672200 0.75000000 0.06322200 1 C C7 1 0.23536000 0.75000000 0.31938600 1 C C8 1 0.26464000 0.25000000 0.31938600 1 C C9 1 0.85672300 0.75000000 0.93677800 1 C C10 1 0.73536000 0.75000000 0.68061400 1 C C11 1 0.64327700 0.25000000 0.93677800 1 N N12 1 0.38251000 0.25000000 0.42509800 1 N N13 1 0.85478700 0.75000000 0.07652200 1 N N14 1 0.38073500 0.75000000 0.21661000 1 N N15 1 0.11749000 0.75000000 0.42509800 1 N N16 1 0.88073500 0.75000000 0.78339000 1 N N17 1 0.14521300 0.25000000 0.92347800 1 N N18 1 0.61749000 0.75000000 0.57490200 1 N N19 1 0.35478700 0.75000000 0.92347800 1 N N20 1 0.88251000 0.25000000 0.57490200 1 N N21 1 0.11926500 0.25000000 0.21661000 1 N N22 1 0.61926500 0.25000000 0.78339000 1 N N23 1 0.64521300 0.25000000 0.07652200 1 " 562072,mp-562072,False,0.0,-1.7730991862561578,2001,"# generated using pymatgen data_Cs3SbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.35897100 _cell_length_b 9.35897100 _cell_length_c 9.35897100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3SbO3 _chemical_formula_sum 'Cs12 Sb4 O12' _cell_volume 819.75543490 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.27724400 0.72275600 0.22275600 1 Cs Cs1 1 0.48661400 0.98661400 0.51338600 1 Cs Cs2 1 0.22275600 0.27724400 0.72275600 1 Cs Cs3 1 0.01338600 0.01338600 0.01338600 1 Cs Cs4 1 0.77292900 0.22707100 0.72707100 1 Cs Cs5 1 0.72707100 0.77292900 0.22707100 1 Cs Cs6 1 0.51338600 0.48661400 0.98661400 1 Cs Cs7 1 0.98661400 0.51338600 0.48661400 1 Cs Cs8 1 0.22707100 0.72707100 0.77292900 1 Cs Cs9 1 0.72275600 0.22275600 0.27724400 1 Cs Cs10 1 0.77724400 0.77724400 0.77724400 1 Cs Cs11 1 0.27292900 0.27292900 0.27292900 1 Sb Sb12 1 0.50143900 0.50143900 0.50143900 1 Sb Sb13 1 0.99856100 0.49856100 0.00143900 1 Sb Sb14 1 0.49856100 0.00143900 0.99856100 1 Sb Sb15 1 0.00143900 0.99856100 0.49856100 1 O O16 1 0.46118600 0.00429100 0.20597000 1 O O17 1 0.70597000 0.03881400 0.99570900 1 O O18 1 0.00429100 0.20597000 0.46118600 1 O O19 1 0.96118600 0.49570900 0.79403000 1 O O20 1 0.03881400 0.99570900 0.70597000 1 O O21 1 0.49570900 0.79403000 0.96118600 1 O O22 1 0.79403000 0.96118600 0.49570900 1 O O23 1 0.20597000 0.46118600 0.00429100 1 O O24 1 0.99570900 0.70597000 0.03881400 1 O O25 1 0.53881400 0.50429100 0.29403000 1 O O26 1 0.29403000 0.53881400 0.50429100 1 O O27 1 0.50429100 0.29403000 0.53881400 1 " 570947,mp-570947,False,0.0,-0.7803006450000001,2001,"# generated using pymatgen data_YbSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.98342584 _cell_length_b 11.98342584 _cell_length_c 11.98342584 _cell_angle_alpha 157.07302580 _cell_angle_beta 139.82658043 _cell_angle_gamma 46.75672510 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbSnAu _chemical_formula_sum 'Yb6 Sn6 Au6' _cell_volume 431.26723204 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.80298500 0.33455900 0.46842600 1 Yb Yb1 1 0.03456100 0.50000000 0.53456100 1 Yb Yb2 1 0.70149900 0.16790800 0.53359100 1 Yb Yb3 1 0.13386700 0.66544100 0.46842600 1 Yb Yb4 1 0.36568300 0.83209200 0.53359100 1 Yb Yb5 1 0.46753400 0.00000000 0.46753400 1 Sn Sn6 1 0.90538900 0.06791600 0.83747300 1 Sn Sn7 1 0.92973300 0.76495800 0.16477500 1 Sn Sn8 1 0.39981700 0.23504200 0.16477500 1 Sn Sn9 1 0.24195500 0.40594600 0.83600900 1 Sn Sn10 1 0.43006300 0.59405400 0.83600900 1 Sn Sn11 1 0.76955800 0.93208400 0.83747300 1 Au Au12 1 0.59040800 0.42348200 0.16692700 1 Au Au13 1 0.09804200 0.26230100 0.83574000 1 Au Au14 1 0.57343900 0.73769900 0.83574000 1 Au Au15 1 0.26622500 0.10037600 0.16584900 1 Au Au16 1 0.74344500 0.57651800 0.16692700 1 Au Au17 1 0.06547300 0.89962400 0.16584900 1 " 10487,mp-10487,False,0.0,-0.5151359468750001,2001,"# generated using pymatgen data_RbSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32044300 _cell_length_b 7.54166200 _cell_length_c 14.05411999 _cell_angle_alpha 65.84389048 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSb _chemical_formula_sum 'Rb8 Sb8' _cell_volume 707.96123783 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.83163500 0.74624000 0.46725100 1 Rb Rb1 1 0.33163500 0.25376000 0.03274900 1 Rb Rb2 1 0.16836500 0.25376000 0.53274900 1 Rb Rb3 1 0.66836500 0.74624000 0.96725100 1 Rb Rb4 1 0.59860500 0.28626200 0.33122600 1 Rb Rb5 1 0.09860500 0.71373800 0.16877400 1 Rb Rb6 1 0.40139500 0.71373800 0.66877400 1 Rb Rb7 1 0.90139500 0.28626200 0.83122600 1 Sb Sb8 1 0.83103400 0.16614000 0.12988900 1 Sb Sb9 1 0.33103400 0.83386000 0.37011100 1 Sb Sb10 1 0.16896600 0.83386000 0.87011100 1 Sb Sb11 1 0.66896600 0.16614000 0.62988900 1 Sb Sb12 1 0.09595700 0.17072600 0.28391500 1 Sb Sb13 1 0.59595700 0.82927400 0.21608500 1 Sb Sb14 1 0.90404300 0.82927400 0.71608500 1 Sb Sb15 1 0.40404300 0.17072600 0.78391500 1 " 574928,mp-574928,False,0.010273928101847574,-1.9431206979182636,2001,"# generated using pymatgen data_CsPH3O3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96940800 _cell_length_b 5.75090700 _cell_length_c 18.65610034 _cell_angle_alpha 87.06401150 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPH3O3F _chemical_formula_sum 'Cs4 P4 H12 O12 F4' _cell_volume 532.46544731 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66044100 0.27836500 0.91524200 1 Cs Cs1 1 0.33955900 0.72163500 0.08475800 1 Cs Cs2 1 0.16044100 0.72163500 0.58475800 1 Cs Cs3 1 0.83955900 0.27836500 0.41524200 1 P P4 1 0.21196200 0.80044200 0.82469500 1 P P5 1 0.78803800 0.19955800 0.17530500 1 P P6 1 0.28803800 0.80044200 0.32469500 1 P P7 1 0.71196200 0.19955800 0.67530500 1 H H8 1 0.07432100 0.17671300 0.74419100 1 H H9 1 0.47263800 0.25625300 0.55859400 1 H H10 1 0.42567900 0.17671300 0.24419100 1 H H11 1 0.97263800 0.74374700 0.94140600 1 H H12 1 0.05490000 0.68210700 0.77506900 1 H H13 1 0.92567900 0.82328700 0.25580900 1 H H14 1 0.44510000 0.68210700 0.27506900 1 H H15 1 0.94510000 0.31789300 0.22493100 1 H H16 1 0.52736200 0.74374700 0.44140600 1 H H17 1 0.02736200 0.25625300 0.05859400 1 H H18 1 0.55490000 0.31789300 0.72493100 1 H H19 1 0.57432100 0.82328700 0.75580900 1 O O20 1 0.65133500 0.94030800 0.68350700 1 O O21 1 0.83223700 0.31565800 0.10057700 1 O O22 1 0.84866500 0.94030800 0.18350700 1 O O23 1 0.51404600 0.74177000 0.80412000 1 O O24 1 0.34866500 0.05969200 0.31649300 1 O O25 1 0.33223700 0.68434200 0.39942300 1 O O26 1 0.15133500 0.05969200 0.81649300 1 O O27 1 0.01404600 0.25823000 0.69588000 1 O O28 1 0.48595400 0.25823000 0.19588000 1 O O29 1 0.98595400 0.74177000 0.30412000 1 O O30 1 0.66776300 0.31565800 0.60057700 1 O O31 1 0.16776300 0.68434200 0.89942300 1 F F32 1 0.68485200 0.77879200 0.47871800 1 F F33 1 0.18485200 0.22120800 0.02128200 1 F F34 1 0.31514800 0.22120800 0.52128200 1 F F35 1 0.81514800 0.77879200 0.97871800 1 " 7128,mp-7128,False,0.0,-1.7032414577777777,2001,"# generated using pymatgen data_Cd(AsO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92850206 _cell_length_b 4.92850206 _cell_length_c 4.98532500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000076 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd(AsO3)2 _chemical_formula_sum 'Cd1 As2 O6' _cell_volume 104.87065691 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.66666700 0.33333300 0.50000000 1 As As2 1 0.33333300 0.66666700 0.50000000 1 O O3 1 0.62356100 0.62356100 0.70936800 1 O O4 1 0.37643900 0.00000000 0.70936800 1 O O5 1 0.00000000 0.37643900 0.70936800 1 O O6 1 0.62356100 0.00000000 0.29063200 1 O O7 1 0.00000000 0.62356100 0.29063200 1 O O8 1 0.37643900 0.37643900 0.29063200 1 " 1009230,mp-1009230,False,0.4332889300000007,-1.0699681925000002,2001,"# generated using pymatgen data_NdAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88381000 _cell_length_b 3.88381000 _cell_length_c 3.27662500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdAs _chemical_formula_sum 'Nd1 As1' _cell_volume 49.42454635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.50000000 0.50000000 0.50000000 1 " 21670,mp-21670,False,0.0,-0.2082047178571424,2001,"# generated using pymatgen data_ThInCu5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08874800 _cell_length_b 8.34222100 _cell_length_c 10.64225300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThInCu5 _chemical_formula_sum 'Th4 In4 Cu20' _cell_volume 451.77918211 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.75000000 0.24717700 0.93981800 1 Th Th1 1 0.25000000 0.75282300 0.06018200 1 Th Th2 1 0.75000000 0.74717700 0.56018200 1 Th Th3 1 0.25000000 0.25282300 0.43981800 1 In In4 1 0.75000000 0.36125800 0.63803100 1 In In5 1 0.25000000 0.63874200 0.36196900 1 In In6 1 0.75000000 0.86125800 0.86196900 1 In In7 1 0.25000000 0.13874200 0.13803100 1 Cu Cu8 1 0.00076800 0.43191200 0.18747200 1 Cu Cu9 1 0.50076800 0.56808800 0.81252800 1 Cu Cu10 1 0.49923200 0.93191200 0.31252800 1 Cu Cu11 1 0.99923200 0.06808800 0.68747200 1 Cu Cu12 1 0.99923200 0.56808800 0.81252800 1 Cu Cu13 1 0.49923200 0.43191200 0.18747200 1 Cu Cu14 1 0.50076800 0.06808800 0.68747200 1 Cu Cu15 1 0.00076800 0.93191200 0.31252800 1 Cu Cu16 1 0.75000000 0.43964900 0.39383500 1 Cu Cu17 1 0.25000000 0.56035100 0.60616500 1 Cu Cu18 1 0.75000000 0.93964900 0.10616500 1 Cu Cu19 1 0.25000000 0.06035100 0.89383500 1 Cu Cu20 1 0.75000000 0.18193500 0.25544400 1 Cu Cu21 1 0.25000000 0.81806500 0.74455600 1 Cu Cu22 1 0.75000000 0.68193500 0.24455600 1 Cu Cu23 1 0.25000000 0.31806500 0.75544400 1 Cu Cu24 1 0.75000000 0.08403200 0.48368400 1 Cu Cu25 1 0.25000000 0.91596800 0.51631600 1 Cu Cu26 1 0.75000000 0.58403200 0.01631600 1 Cu Cu27 1 0.25000000 0.41596800 0.98368400 1 " 561848,mp-561848,False,0.5082417382500015,-0.553832661749999,2001,"# generated using pymatgen data_C3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38182900 _cell_length_b 10.28737100 _cell_length_c 12.72048700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C3O2 _chemical_formula_sum 'C24 O16' _cell_volume 704.26812921 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.19795300 0.36371000 0.75000000 1 C C1 1 0.68724300 0.92392200 0.50326000 1 C C2 1 0.18724300 0.57607800 0.49674000 1 C C3 1 0.31275700 0.07607800 0.49674000 1 C C4 1 0.69795300 0.13629000 0.25000000 1 C C5 1 0.32423800 0.28921400 0.25000000 1 C C6 1 0.81275700 0.42392200 0.99674000 1 C C7 1 0.67576200 0.71078600 0.75000000 1 C C8 1 0.30204700 0.86371000 0.75000000 1 C C9 1 0.51260600 0.21369400 0.25000000 1 C C10 1 0.01260600 0.28630600 0.75000000 1 C C11 1 0.48739400 0.78630600 0.75000000 1 C C12 1 0.80204700 0.63629000 0.25000000 1 C C13 1 0.00000000 0.50000000 0.50000000 1 C C14 1 0.68724300 0.92392200 0.99674000 1 C C15 1 0.81275700 0.42392200 0.50326000 1 C C16 1 0.17576200 0.78921400 0.25000000 1 C C17 1 0.82423800 0.21078600 0.75000000 1 C C18 1 0.00000000 0.50000000 0.00000000 1 C C19 1 0.31275700 0.07607800 0.00326000 1 C C20 1 0.50000000 0.00000000 0.50000000 1 C C21 1 0.98739400 0.71369400 0.25000000 1 C C22 1 0.50000000 0.00000000 0.00000000 1 C C23 1 0.18724300 0.57607800 0.00326000 1 O O24 1 0.86935200 0.06494900 0.25000000 1 O O25 1 0.14995200 0.35846800 0.25000000 1 O O26 1 0.86047100 0.85396600 0.50636400 1 O O27 1 0.36935200 0.43505100 0.75000000 1 O O28 1 0.13064800 0.93505100 0.75000000 1 O O29 1 0.36047100 0.64603400 0.49363600 1 O O30 1 0.63952900 0.35396600 0.99363600 1 O O31 1 0.35004800 0.85846800 0.25000000 1 O O32 1 0.86047100 0.85396600 0.99363600 1 O O33 1 0.64995200 0.14153200 0.75000000 1 O O34 1 0.13952900 0.14603400 0.49363600 1 O O35 1 0.36047100 0.64603400 0.00636400 1 O O36 1 0.63064800 0.56494900 0.25000000 1 O O37 1 0.85004800 0.64153200 0.75000000 1 O O38 1 0.13952900 0.14603400 0.00636400 1 O O39 1 0.63952900 0.35396600 0.50636400 1 " 10554,mp-10554,False,0.023510039333333843,-0.7018817836666663,2001,"# generated using pymatgen data_Ca3TlN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95382400 _cell_length_b 4.95382400 _cell_length_c 4.95382400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3TlN _chemical_formula_sum 'Ca3 Tl1 N1' _cell_volume 121.56868489 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.50000000 0.00000000 0.50000000 1 Ca Ca2 1 0.00000000 0.50000000 0.50000000 1 Tl Tl3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 10555,mp-10555,False,0.0,-0.9647013954166663,2001,"# generated using pymatgen data_Ba2LiReN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06459700 _cell_length_b 6.59054900 _cell_length_c 7.59404160 _cell_angle_alpha 70.10946368 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LiReN4 _chemical_formula_sum 'Ba4 Li2 Re2 N8' _cell_volume 285.41935776 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.26590300 0.05216200 1 Ba Ba1 1 0.75000000 0.73409700 0.94783800 1 Ba Ba2 1 0.75000000 0.81084200 0.42036200 1 Ba Ba3 1 0.25000000 0.18915800 0.57963800 1 Li Li4 1 0.75000000 0.35130000 0.36950800 1 Li Li5 1 0.25000000 0.64870000 0.63049200 1 Re Re6 1 0.25000000 0.70835800 0.21440100 1 Re Re7 1 0.75000000 0.29164200 0.78559900 1 N N8 1 0.50732800 0.46809900 0.73397700 1 N N9 1 0.00732800 0.53190100 0.26602300 1 N N10 1 0.49267200 0.53190100 0.26602300 1 N N11 1 0.99267200 0.46809900 0.73397700 1 N N12 1 0.75000000 0.11820800 0.63489800 1 N N13 1 0.25000000 0.88179200 0.36510200 1 N N14 1 0.75000000 0.12532400 0.03303200 1 N N15 1 0.25000000 0.87467600 0.96696800 1 " 568087,mp-568087,False,0.21769178999999994,0.21769178999999994,2001,"# generated using pymatgen data_Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62324317 _cell_length_b 6.62324317 _cell_length_c 6.62324317 _cell_angle_alpha 95.58180066 _cell_angle_beta 95.58180066 _cell_angle_gamma 143.65532749 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi _chemical_formula_sum Bi4 _cell_volume 163.60018005 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.35434400 0.85434400 0.20868900 1 Bi Bi1 1 0.64565600 0.14565600 0.79131100 1 Bi Bi2 1 0.85434400 0.64565600 0.50000000 1 Bi Bi3 1 0.14565600 0.35434400 0.50000000 1 " 10556,mp-10556,False,0.0,-1.004647744583333,2001,"# generated using pymatgen data_Sr2LiReN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91009100 _cell_length_b 6.20549300 _cell_length_c 6.94102099 _cell_angle_alpha 73.64337155 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LiReN4 _chemical_formula_sum 'Sr4 Li2 Re2 N8' _cell_volume 244.25935618 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.26179000 0.05566200 1 Sr Sr1 1 0.75000000 0.73821000 0.94433800 1 Sr Sr2 1 0.75000000 0.78048100 0.43143700 1 Sr Sr3 1 0.25000000 0.21951900 0.56856300 1 Li Li4 1 0.75000000 0.30650200 0.30931200 1 Li Li5 1 0.25000000 0.69349800 0.69068800 1 Re Re6 1 0.25000000 0.71806200 0.20176900 1 Re Re7 1 0.75000000 0.28193800 0.79823100 1 N N8 1 0.50479000 0.46975400 0.74837300 1 N N9 1 0.00479000 0.53024600 0.25162700 1 N N10 1 0.49521000 0.53024600 0.25162700 1 N N11 1 0.99521000 0.46975400 0.74837300 1 N N12 1 0.75000000 0.09761700 0.62831900 1 N N13 1 0.25000000 0.90238300 0.37168100 1 N N14 1 0.75000000 0.11710100 0.06368700 1 N N15 1 0.25000000 0.88289900 0.93631300 1 " 18315,mp-18315,False,0.0,-2.38790383483908,2001,"# generated using pymatgen data_Cs6Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.64442700 _cell_length_b 7.28968400 _cell_length_c 12.23294019 _cell_angle_alpha 53.43392512 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs6Si2O7 _chemical_formula_sum 'Cs12 Si4 O14' _cell_volume 690.75439865 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.35585500 0.52091600 0.59690000 1 Cs Cs1 1 0.14414500 0.52091600 0.09690000 1 Cs Cs2 1 0.64414500 0.47908400 0.40310000 1 Cs Cs3 1 0.97277600 0.70581500 0.54483400 1 Cs Cs4 1 0.47277600 0.29418500 0.95516600 1 Cs Cs5 1 0.02722400 0.29418500 0.45516600 1 Cs Cs6 1 0.52722400 0.70581500 0.04483400 1 Cs Cs7 1 0.27599900 0.88878200 0.72721500 1 Cs Cs8 1 0.77599900 0.11121800 0.77278500 1 Cs Cs9 1 0.72400100 0.11121800 0.27278500 1 Cs Cs10 1 0.22400100 0.88878200 0.22721500 1 Cs Cs11 1 0.85585500 0.47908400 0.90310000 1 Si Si12 1 0.62847200 0.84148000 0.61781000 1 Si Si13 1 0.87152800 0.84148000 0.11781000 1 Si Si14 1 0.37152800 0.15852000 0.38219000 1 Si Si15 1 0.12847200 0.15852000 0.88219000 1 O O16 1 0.26862600 0.99531400 0.93777600 1 O O17 1 0.00000000 0.00000000 0.00000000 1 O O18 1 0.50000000 0.00000000 0.50000000 1 O O19 1 0.92446900 0.77728000 0.26528500 1 O O20 1 0.76862600 0.00468600 0.56222400 1 O O21 1 0.73137400 0.00468600 0.06222400 1 O O22 1 0.23137400 0.99531400 0.43777600 1 O O23 1 0.65399000 0.61046000 0.62445500 1 O O24 1 0.15399000 0.38954000 0.87554500 1 O O25 1 0.34601000 0.38954000 0.37554500 1 O O26 1 0.84601000 0.61046000 0.12445500 1 O O27 1 0.57553100 0.77728000 0.76528500 1 O O28 1 0.07553100 0.22272000 0.73471500 1 O O29 1 0.42446900 0.22272000 0.23471500 1 " 542181,mp-542181,False,0.0,-2.564133215642857,2001,"# generated using pymatgen data_K3EuV2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06311700 _cell_length_b 7.66398300 _cell_length_c 10.04985099 _cell_angle_alpha 88.86121011 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3EuV2O8 _chemical_formula_sum 'K6 Eu2 V4 O16' _cell_volume 466.90047552 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.00362800 0.30733500 1 K K1 1 0.75000000 0.99637200 0.69266500 1 K K2 1 0.25000000 0.31015200 0.58180100 1 K K3 1 0.75000000 0.68984800 0.41819900 1 K K4 1 0.25000000 0.85968300 0.91912900 1 K K5 1 0.75000000 0.14031700 0.08087100 1 Eu Eu6 1 0.25000000 0.51355400 0.21653600 1 Eu Eu7 1 0.75000000 0.48644600 0.78346400 1 V V8 1 0.25000000 0.31172000 0.92728600 1 V V9 1 0.75000000 0.68828000 0.07271400 1 V V10 1 0.25000000 0.74026500 0.59042900 1 V V11 1 0.75000000 0.25973500 0.40957100 1 O O12 1 0.25000000 0.52779800 0.97126900 1 O O13 1 0.75000000 0.47220200 0.02873100 1 O O14 1 0.25000000 0.19559900 0.07683600 1 O O15 1 0.75000000 0.80440100 0.92316400 1 O O16 1 0.51471100 0.73795200 0.16716100 1 O O17 1 0.01471100 0.26204800 0.83283900 1 O O18 1 0.48528900 0.26204800 0.83283900 1 O O19 1 0.98528900 0.73795200 0.16716100 1 O O20 1 0.25000000 0.96328200 0.59426400 1 O O21 1 0.75000000 0.03671800 0.40573600 1 O O22 1 0.25000000 0.67132500 0.42489900 1 O O23 1 0.75000000 0.32867500 0.57510100 1 O O24 1 0.51203800 0.33900500 0.32948500 1 O O25 1 0.01203800 0.66099500 0.67051500 1 O O26 1 0.48796200 0.66099500 0.67051500 1 O O27 1 0.98796200 0.33900500 0.32948500 1 " 10558,mp-10558,False,0.0,-1.4949662631818177,2001,"# generated using pymatgen data_La3(NbN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.48422515 _cell_length_b 10.48422515 _cell_length_c 10.48422515 _cell_angle_alpha 157.42042455 _cell_angle_beta 157.42042455 _cell_angle_gamma 32.14607683 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3(NbN3)2 _chemical_formula_sum 'La3 Nb2 N6' _cell_volume 169.76565109 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.82010000 0.82010000 0.00000000 1 La La2 1 0.17990000 0.17990000 0.00000000 1 Nb Nb3 1 0.39861500 0.39861500 0.00000000 1 Nb Nb4 1 0.60138500 0.60138500 0.00000000 1 N N5 1 0.08446900 0.58446900 0.50000000 1 N N6 1 0.58446900 0.08446900 0.50000000 1 N N7 1 0.91553100 0.41553100 0.50000000 1 N N8 1 0.41553100 0.91553100 0.50000000 1 N N9 1 0.69879900 0.69879900 0.00000000 1 N N10 1 0.30120100 0.30120100 0.00000000 1 " 10559,mp-10559,False,0.0,-3.0899255110000015,2001,"# generated using pymatgen data_Gd3AuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68637200 _cell_length_b 5.63513119 _cell_length_c 7.15540395 _cell_angle_alpha 90.29999567 _cell_angle_beta 102.53386835 _cell_angle_gamma 91.15865705 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3AuO6 _chemical_formula_sum 'Gd3 Au1 O6' _cell_volume 145.06142611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.60940100 0.52905100 0.76435700 1 Gd Gd1 1 0.39059900 0.47094900 0.23564300 1 Gd Gd2 1 0.00000000 0.00000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.84156100 0.68947800 0.11110000 1 O O5 1 0.15843900 0.31052200 0.88890000 1 O O6 1 0.51985400 0.25638900 0.52536900 1 O O7 1 0.48014600 0.74361100 0.47463100 1 O O8 1 0.12388200 0.79602000 0.78853000 1 O O9 1 0.87611800 0.20398000 0.21147000 1 " 1193928,mp-1193928,False,0.0,-0.6921788583056241,2001,"# generated using pymatgen data_CsAg2BiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.30951200 _cell_length_b 7.06051300 _cell_length_c 13.61255324 _cell_angle_alpha 80.38427519 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAg2BiS3 _chemical_formula_sum 'Cs4 Ag8 Bi4 S12' _cell_volume 787.41985309 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.61490100 0.68487800 0.17928900 1 Cs Cs1 1 0.11490100 0.81512200 0.82071100 1 Cs Cs2 1 0.38509900 0.31512200 0.82071100 1 Cs Cs3 1 0.88509900 0.18487800 0.17928900 1 Ag Ag4 1 0.25189900 0.97028200 0.08702300 1 Ag Ag5 1 0.75189900 0.52971800 0.91297700 1 Ag Ag6 1 0.74810100 0.02971800 0.91297700 1 Ag Ag7 1 0.24810100 0.47028200 0.08702300 1 Ag Ag8 1 0.14017000 0.65100800 0.26820800 1 Ag Ag9 1 0.64017000 0.84899200 0.73179200 1 Ag Ag10 1 0.85983000 0.34899200 0.73179200 1 Ag Ag11 1 0.35983000 0.15100800 0.26820800 1 Bi Bi12 1 0.36802200 0.75680900 0.50134500 1 Bi Bi13 1 0.86802200 0.74319100 0.49865500 1 Bi Bi14 1 0.63197800 0.24319100 0.49865500 1 Bi Bi15 1 0.13197800 0.25680900 0.50134500 1 S S16 1 0.05379200 0.72247500 0.08970100 1 S S17 1 0.55379200 0.77752500 0.91029900 1 S S18 1 0.94620800 0.27752500 0.91029900 1 S S19 1 0.44620800 0.22247500 0.08970100 1 S S20 1 0.14400000 0.95134400 0.37770500 1 S S21 1 0.64400000 0.54865600 0.62229500 1 S S22 1 0.85600000 0.04865600 0.62229500 1 S S23 1 0.35600000 0.45134400 0.37770500 1 S S24 1 0.62808800 0.95579000 0.38255100 1 S S25 1 0.12808800 0.54421000 0.61744900 1 S S26 1 0.37191200 0.04421000 0.61744900 1 S S27 1 0.87191200 0.45579000 0.38255100 1 " 22371,mp-22371,False,0.05609363043407001,-2.3625095961111118,2001,"# generated using pymatgen data_V6PbO11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83955700 _cell_length_b 5.83955700 _cell_length_c 13.19701500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001135 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6PbO11 _chemical_formula_sum 'V12 Pb2 O22' _cell_volume 389.73202726 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.66666700 0.33333300 0.25000000 1 V V1 1 0.33333300 0.66666700 0.75000000 1 V V2 1 0.00000000 0.00000000 0.35264300 1 V V3 1 0.00000000 0.00000000 0.85264300 1 V V4 1 0.00000000 0.00000000 0.64735700 1 V V5 1 0.00000000 0.00000000 0.14735700 1 V V6 1 0.50000000 0.00000000 0.50000000 1 V V7 1 0.50000000 0.50000000 0.00000000 1 V V8 1 0.00000000 0.50000000 0.00000000 1 V V9 1 0.00000000 0.50000000 0.50000000 1 V V10 1 0.50000000 0.50000000 0.50000000 1 V V11 1 0.50000000 0.00000000 0.00000000 1 Pb Pb12 1 0.66666700 0.33333300 0.75000000 1 Pb Pb13 1 0.33333300 0.66666700 0.25000000 1 O O14 1 0.33333300 0.66666700 0.91230700 1 O O15 1 0.66666700 0.33333300 0.41230700 1 O O16 1 0.66666700 0.33333300 0.08769300 1 O O17 1 0.33333300 0.66666700 0.58769300 1 O O18 1 0.84894000 0.69788000 0.25000000 1 O O19 1 0.15106000 0.84894000 0.75000000 1 O O20 1 0.69788000 0.84894000 0.75000000 1 O O21 1 0.30212000 0.15106000 0.25000000 1 O O22 1 0.84894000 0.15106000 0.25000000 1 O O23 1 0.15106000 0.30212000 0.75000000 1 O O24 1 0.17077000 0.82923000 0.41928500 1 O O25 1 0.17077000 0.34154000 0.41928500 1 O O26 1 0.65846000 0.82923000 0.41928500 1 O O27 1 0.34154000 0.17077000 0.91928500 1 O O28 1 0.17077000 0.34154000 0.08071500 1 O O29 1 0.82923000 0.17077000 0.58071500 1 O O30 1 0.34154000 0.17077000 0.58071500 1 O O31 1 0.65846000 0.82923000 0.08071500 1 O O32 1 0.17077000 0.82923000 0.08071500 1 O O33 1 0.82923000 0.65846000 0.91928500 1 O O34 1 0.82923000 0.17077000 0.91928500 1 O O35 1 0.82923000 0.65846000 0.58071500 1 " 22365,mp-22365,False,0.0,-2.709706551818181,2001,"# generated using pymatgen data_Eu3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57640468 _cell_length_b 6.57640468 _cell_length_c 7.57134400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.20347690 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3RuO7 _chemical_formula_sum 'Eu6 Ru2 O14' _cell_volume 305.28578729 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.47593700 0.93004900 0.75000000 1 Eu Eu1 1 0.52406300 0.06995100 0.25000000 1 Eu Eu2 1 0.93004900 0.47593700 0.75000000 1 Eu Eu3 1 0.06995100 0.52406300 0.25000000 1 Eu Eu4 1 0.00000000 0.00000000 0.50000000 1 Eu Eu5 1 0.00000000 0.00000000 0.00000000 1 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.58233900 0.58233900 0.75000000 1 O O9 1 0.41766100 0.41766100 0.25000000 1 O O10 1 0.84155400 0.10664800 0.75000000 1 O O11 1 0.15844600 0.89335200 0.25000000 1 O O12 1 0.10664800 0.84155400 0.75000000 1 O O13 1 0.89335200 0.15844600 0.25000000 1 O O14 1 0.44223900 0.19247300 0.96051900 1 O O15 1 0.55776100 0.80752700 0.46051900 1 O O16 1 0.19247300 0.44223900 0.96051900 1 O O17 1 0.80752700 0.55776100 0.46051900 1 O O18 1 0.44223900 0.19247300 0.53948100 1 O O19 1 0.55776100 0.80752700 0.03948100 1 O O20 1 0.80752700 0.55776100 0.03948100 1 O O21 1 0.19247300 0.44223900 0.53948100 1 " 561647,mp-561647,False,0.0,-2.6162410457327585,2001,"# generated using pymatgen data_Cs2TeOF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27594434 _cell_length_b 8.27594434 _cell_length_c 7.32636300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 131.34966168 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2TeOF4 _chemical_formula_sum 'Cs4 Te2 O2 F8' _cell_volume 376.69097933 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.43578900 0.56421100 0.25000000 1 Cs Cs1 1 0.24356500 0.75643500 0.75000000 1 Cs Cs2 1 0.75643500 0.24356500 0.25000000 1 Cs Cs3 1 0.56421100 0.43578900 0.75000000 1 Te Te4 1 0.10940400 0.89059600 0.25000000 1 Te Te5 1 0.89059600 0.10940400 0.75000000 1 O O6 1 0.23018100 0.76981900 0.25000000 1 O O7 1 0.76981900 0.23018100 0.75000000 1 F F8 1 0.33208100 0.11434200 0.04983000 1 F F9 1 0.66791900 0.88565800 0.95017000 1 F F10 1 0.88565800 0.66791900 0.45017000 1 F F11 1 0.11434200 0.33208100 0.95017000 1 F F12 1 0.66791900 0.88565800 0.54983000 1 F F13 1 0.88565800 0.66791900 0.04983000 1 F F14 1 0.11434200 0.33208100 0.54983000 1 F F15 1 0.33208100 0.11434200 0.45017000 1 " 10560,mp-10560,False,0.0,-3.0775282695,2001,"# generated using pymatgen data_Sm3AuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74591200 _cell_length_b 5.67705800 _cell_length_c 7.17281835 _cell_angle_alpha 90.59167503 _cell_angle_beta 102.67001737 _cell_angle_gamma 91.12226833 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3AuO6 _chemical_formula_sum 'Sm3 Au1 O6' _cell_volume 148.77584450 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.60916300 0.52915300 0.76508400 1 Sm Sm1 1 0.39083700 0.47084700 0.23491600 1 Sm Sm2 1 0.00000000 0.00000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.84463800 0.69460700 0.11458100 1 O O5 1 0.15536200 0.30539300 0.88541900 1 O O6 1 0.51770900 0.25602300 0.52230500 1 O O7 1 0.48229100 0.74397700 0.47769500 1 O O8 1 0.12514600 0.79342900 0.79167000 1 O O9 1 0.87485400 0.20657100 0.20833000 1 " 10564,mp-10564,False,0.0,-0.7339739522222217,2001,"# generated using pymatgen data_SrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16547334 _cell_length_b 4.16547334 _cell_length_c 4.16547334 _cell_angle_alpha 124.72620862 _cell_angle_beta 124.72620862 _cell_angle_gamma 81.99201725 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrN2 _chemical_formula_sum 'Sr1 N2' _cell_volume 46.95106578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 N N1 1 0.59961600 0.59961600 0.00000000 1 N N2 1 0.40038400 0.40038400 0.00000000 1 " 19310,mp-19310,False,0.10601367342531809,-1.0530905015752352,2001,"# generated using pymatgen data_Na3Co(NO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80069314 _cell_length_b 6.80069314 _cell_length_c 6.80069355 _cell_angle_alpha 71.43951387 _cell_angle_beta 71.43951387 _cell_angle_gamma 71.43951713 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Co(NO2)6 _chemical_formula_sum 'Na3 Co1 N6 O12' _cell_volume 274.29762828 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.73639700 0.73639700 0.73639700 1 Na Na1 1 0.26360300 0.26360300 0.26360300 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.79608100 0.17122000 0.81642700 1 N N5 1 0.20391900 0.82878000 0.18357300 1 N N6 1 0.17122000 0.81642700 0.79608100 1 N N7 1 0.82878000 0.18357300 0.20391900 1 N N8 1 0.18357300 0.20391900 0.82878000 1 N N9 1 0.81642700 0.79608100 0.17122000 1 O O10 1 0.30458800 0.91269600 0.24418800 1 O O11 1 0.24418800 0.30458800 0.91269700 1 O O12 1 0.75581200 0.69541200 0.08730400 1 O O13 1 0.23756700 0.23363500 0.62933500 1 O O14 1 0.23363500 0.62933500 0.23756700 1 O O15 1 0.76636500 0.37066500 0.76243300 1 O O16 1 0.91269700 0.24418800 0.30458800 1 O O17 1 0.62933500 0.23756700 0.23363500 1 O O18 1 0.76243300 0.76636500 0.37066500 1 O O19 1 0.69541200 0.08730300 0.75581200 1 O O20 1 0.08730400 0.75581200 0.69541200 1 O O21 1 0.37066500 0.76243300 0.76636500 1 " 561610,mp-561610,False,1.5608181818116407e-05,-2.609743997539184,2001,"# generated using pymatgen data_Ca3MnCoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40256339 _cell_length_b 6.41116513 _cell_length_c 6.39927121 _cell_angle_alpha 91.99047971 _cell_angle_beta 91.94515786 _cell_angle_gamma 92.00886311 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3MnCoO6 _chemical_formula_sum 'Ca6 Mn2 Co2 O12' _cell_volume 262.19413682 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.88810400 0.24856400 0.61176900 1 Ca Ca1 1 0.61043000 0.88912700 0.24921700 1 Ca Ca2 1 0.25220200 0.61103900 0.88947400 1 Ca Ca3 1 0.11188900 0.74972300 0.38834100 1 Ca Ca4 1 0.38965900 0.11066000 0.75203300 1 Ca Ca5 1 0.74823900 0.38865800 0.11074200 1 Mn Mn6 1 0.49948400 0.50081200 0.49980500 1 Mn Mn7 1 0.00022600 0.00056800 0.99919400 1 Co Co8 1 0.75382200 0.74683600 0.74941400 1 Co Co9 1 0.24715300 0.24869800 0.25421800 1 O O10 1 0.95587900 0.08378300 0.28713400 1 O O11 1 0.28679600 0.95331600 0.08165900 1 O O12 1 0.08460800 0.28701500 0.95496800 1 O O13 1 0.78723100 0.58462100 0.45614500 1 O O14 1 0.45422400 0.78691100 0.58375800 1 O O15 1 0.58166500 0.45385500 0.78688900 1 O O16 1 0.54470900 0.21372300 0.41475500 1 O O17 1 0.41784900 0.54671900 0.21322000 1 O O18 1 0.21207900 0.41739600 0.54437300 1 O O19 1 0.91488800 0.71325600 0.04406600 1 O O20 1 0.04518900 0.91824900 0.71200600 1 O O21 1 0.71369500 0.04649200 0.91683800 1 " 22326,mp-22326,False,0.0,-0.6405124388235292,2001,"# generated using pymatgen data_Mg4As6Rh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07348765 _cell_length_b 7.07348765 _cell_length_c 7.07348765 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4As6Rh7 _chemical_formula_sum 'Mg4 As6 Rh7' _cell_volume 272.44504168 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.50000000 1 Mg Mg1 1 0.50000000 0.00000000 0.00000000 1 Mg Mg2 1 0.00000000 0.50000000 0.00000000 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.68600400 0.68600400 0.00000000 1 As As5 1 0.31399600 0.31399600 0.00000000 1 As As6 1 0.00000000 0.68600400 0.68600400 1 As As7 1 0.00000000 0.31399600 0.31399600 1 As As8 1 0.68600400 0.00000000 0.68600400 1 As As9 1 0.31399600 0.00000000 0.31399600 1 Rh Rh10 1 0.00000000 0.00000000 0.00000000 1 Rh Rh11 1 0.25000000 0.50000000 0.75000000 1 Rh Rh12 1 0.75000000 0.25000000 0.50000000 1 Rh Rh13 1 0.50000000 0.25000000 0.75000000 1 Rh Rh14 1 0.50000000 0.75000000 0.25000000 1 Rh Rh15 1 0.75000000 0.50000000 0.25000000 1 Rh Rh16 1 0.25000000 0.75000000 0.50000000 1 " 561598,mp-561598,False,1.0951768420000034,-1.0136741330000008,2001,"# generated using pymatgen data_BaPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67013800 _cell_length_b 4.67013800 _cell_length_c 4.67013800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPbO3 _chemical_formula_sum 'Ba1 Pb1 O3' _cell_volume 101.85659215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.50000000 0.50000000 0.50000000 1 O O2 1 0.50000000 0.00000000 0.00000000 1 O O3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.00000000 1 " 10566,mp-10566,False,0.0,-0.4973030655952379,2001,"# generated using pymatgen data_Lu3BC3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53598658 _cell_length_b 3.53598658 _cell_length_c 15.70778600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.39146416 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3BC3 _chemical_formula_sum 'Lu6 B2 C6' _cell_volume 196.39302323 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.58353900 0.41646100 0.39583400 1 Lu Lu1 1 0.41646100 0.58353900 0.89583400 1 Lu Lu2 1 0.41646100 0.58353900 0.60416600 1 Lu Lu3 1 0.58353900 0.41646100 0.10416600 1 Lu Lu4 1 0.91026600 0.08973400 0.75000000 1 Lu Lu5 1 0.08973400 0.91026600 0.25000000 1 B B6 1 0.00000000 0.00000000 0.50000000 1 B B7 1 0.00000000 0.00000000 0.00000000 1 C C8 1 0.09550900 0.90449100 0.41230800 1 C C9 1 0.90449100 0.09550900 0.91230800 1 C C10 1 0.90449100 0.09550900 0.58769200 1 C C11 1 0.09550900 0.90449100 0.08769200 1 C C12 1 0.59808600 0.40191400 0.25000000 1 C C13 1 0.40191400 0.59808600 0.75000000 1 " 10553,mp-10553,False,0.11213666499999597,-0.1778754095454528,2001,"# generated using pymatgen data_Mg(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74886900 _cell_length_b 7.21005900 _cell_length_c 7.46480900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(C2N3)2 _chemical_formula_sum 'Mg2 C8 N12' _cell_volume 363.23569251 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.50000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.77693600 0.17926700 0.65139000 1 C C3 1 0.27693600 0.32073300 0.84861000 1 C C4 1 0.77693600 0.17926700 0.34861000 1 C C5 1 0.27693600 0.32073300 0.15139000 1 C C6 1 0.72306400 0.67926700 0.15139000 1 C C7 1 0.22306400 0.82073300 0.34861000 1 C C8 1 0.22306400 0.82073300 0.65139000 1 C C9 1 0.72306400 0.67926700 0.84861000 1 N N10 1 0.78975700 0.74660900 0.00000000 1 N N11 1 0.28975700 0.75339100 0.50000000 1 N N12 1 0.83029300 0.12591500 0.20819200 1 N N13 1 0.33029300 0.37408500 0.29180800 1 N N14 1 0.66970700 0.62591500 0.29180800 1 N N15 1 0.16970700 0.87408500 0.20819200 1 N N16 1 0.16970700 0.87408500 0.79180800 1 N N17 1 0.66970700 0.62591500 0.70819200 1 N N18 1 0.33029300 0.37408500 0.70819200 1 N N19 1 0.83029300 0.12591500 0.79180800 1 N N20 1 0.71024300 0.24660900 0.50000000 1 N N21 1 0.21024300 0.25339100 0.00000000 1 " 10552,mp-10552,False,0.0021489495166644446,-0.8327932337395836,2001,"# generated using pymatgen data_RbBSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.70116300 _cell_length_b 6.28383900 _cell_length_c 7.50395862 _cell_angle_alpha 75.34263111 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBSe3 _chemical_formula_sum 'Rb4 B4 Se12' _cell_volume 579.41578693 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.92218900 0.29013500 0.25809500 1 Rb Rb1 1 0.42218900 0.20986500 0.74190500 1 Rb Rb2 1 0.07781100 0.70986500 0.74190500 1 Rb Rb3 1 0.57781100 0.79013500 0.25809500 1 B B4 1 0.76808800 0.30951000 0.70597700 1 B B5 1 0.26808800 0.19049000 0.29402300 1 B B6 1 0.23191200 0.69049000 0.29402300 1 B B7 1 0.73191200 0.80951000 0.70597700 1 Se Se8 1 0.82065700 0.81685300 0.93966100 1 Se Se9 1 0.32065700 0.68314700 0.06033900 1 Se Se10 1 0.17934300 0.18314700 0.06033900 1 Se Se11 1 0.67934300 0.31685300 0.93966100 1 Se Se12 1 0.59235200 0.65885900 0.80398300 1 Se Se13 1 0.09235200 0.84114100 0.19601700 1 Se Se14 1 0.40764800 0.34114100 0.19601700 1 Se Se15 1 0.90764800 0.15885900 0.80398300 1 Se Se16 1 0.80336300 0.62005300 0.54775000 1 Se Se17 1 0.30336300 0.87994700 0.45225000 1 Se Se18 1 0.19663700 0.37994700 0.45225000 1 Se Se19 1 0.69663700 0.12005300 0.54775000 1 " 10550,mp-10550,False,0.0,-0.839982723333334,2001,"# generated using pymatgen data_SrMg2N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64360656 _cell_length_b 3.64360656 _cell_length_c 6.39976300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001011 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMg2N2 _chemical_formula_sum 'Sr1 Mg2 N2' _cell_volume 73.57960101 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.50000000 1 Mg Mg1 1 0.33333300 0.66666700 0.86860400 1 Mg Mg2 1 0.66666700 0.33333300 0.13139600 1 N N3 1 0.33333300 0.66666700 0.22053700 1 N N4 1 0.66666700 0.33333300 0.77946300 1 " 542180,mp-542180,False,0.0,-1.3439955660000003,2001,"# generated using pymatgen data_Th(TeI)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.23037759 _cell_length_b 8.23037759 _cell_length_c 8.11308200 _cell_angle_alpha 81.04508780 _cell_angle_beta 81.04508780 _cell_angle_gamma 123.13396878 _symmetry_Int_Tables_number 1 _chemical_formula_structural Th(TeI)2 _chemical_formula_sum 'Th2 Te4 I4' _cell_volume 434.92184120 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.85721700 0.14278300 0.50000000 1 Th Th1 1 0.14278300 0.85721700 0.50000000 1 Te Te2 1 0.11993500 0.11993500 0.17512700 1 Te Te3 1 0.88006500 0.88006500 0.82487300 1 Te Te4 1 0.66862800 0.66862800 0.61138700 1 Te Te5 1 0.33137200 0.33137200 0.38861300 1 I I6 1 0.02099600 0.44020100 0.74318000 1 I I7 1 0.55979900 0.97900400 0.25682000 1 I I8 1 0.97900400 0.55979900 0.25682000 1 I I9 1 0.44020100 0.02099600 0.74318000 1 " 10461,mp-10461,False,0.0,-2.73731709877743,2001,"# generated using pymatgen data_NaSr3SbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91926628 _cell_length_b 6.91926628 _cell_length_c 6.91926613 _cell_angle_alpha 91.18726168 _cell_angle_beta 91.18726168 _cell_angle_gamma 91.18727273 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSr3SbO6 _chemical_formula_sum 'Na2 Sr6 Sb2 O12' _cell_volume 331.05213503 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75000000 0.75000000 0.75000000 1 Na Na1 1 0.25000000 0.25000000 0.25000000 1 Sr Sr2 1 0.09966300 0.75000000 0.40033700 1 Sr Sr3 1 0.40033700 0.09966300 0.75000000 1 Sr Sr4 1 0.25000000 0.59966300 0.90033700 1 Sr Sr5 1 0.90033700 0.25000000 0.59966300 1 Sr Sr6 1 0.59966300 0.90033700 0.25000000 1 Sr Sr7 1 0.75000000 0.40033700 0.09966300 1 Sb Sb8 1 0.50000000 0.50000000 0.50000000 1 Sb Sb9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.07295100 0.27992800 0.94584600 1 O O11 1 0.94584600 0.07295100 0.27992800 1 O O12 1 0.27992800 0.94584600 0.07295100 1 O O13 1 0.42704900 0.55415400 0.22007200 1 O O14 1 0.22007200 0.42704900 0.55415400 1 O O15 1 0.55415400 0.22007200 0.42704900 1 O O16 1 0.92704900 0.72007200 0.05415400 1 O O17 1 0.05415400 0.92704900 0.72007200 1 O O18 1 0.72007200 0.05415400 0.92704900 1 O O19 1 0.57295100 0.44584600 0.77992800 1 O O20 1 0.44584600 0.77992800 0.57295100 1 O O21 1 0.77992800 0.57295100 0.44584600 1 " 7180,mp-7180,False,0.21398901125000158,-0.060706951666665766,2001,"# generated using pymatgen data_UGeAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45076563 _cell_length_b 4.45076563 _cell_length_c 15.15786100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999456 _symmetry_Int_Tables_number 1 _chemical_formula_structural UGeAu _chemical_formula_sum 'U4 Ge4 Au4' _cell_volume 260.03872491 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.75000000 1 U U1 1 0.00000000 0.00000000 0.25000000 1 U U2 1 0.00000000 0.00000000 0.50000000 1 U U3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.33333300 0.66666700 0.88940300 1 Ge Ge5 1 0.66666700 0.33333300 0.38940300 1 Ge Ge6 1 0.66666700 0.33333300 0.11059700 1 Ge Ge7 1 0.33333300 0.66666700 0.61059700 1 Au Au8 1 0.33333300 0.66666700 0.14305600 1 Au Au9 1 0.66666700 0.33333300 0.64305600 1 Au Au10 1 0.66666700 0.33333300 0.85694400 1 Au Au11 1 0.33333300 0.66666700 0.35694400 1 " 1102721,mp-1102721,False,0.058872149479158864,-2.973013463333333,2001,"# generated using pymatgen data_LaTa2CuClO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91520000 _cell_length_b 3.91520000 _cell_length_c 11.76277700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTa2CuClO7 _chemical_formula_sum 'La1 Ta2 Cu1 Cl1 O7' _cell_volume 180.30915068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.50000000 0.50000000 0.80930400 1 Ta Ta2 1 0.50000000 0.50000000 0.19069600 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 Cl Cl4 1 0.00000000 0.00000000 0.50000000 1 O O5 1 0.50000000 0.00000000 0.84569700 1 O O6 1 0.00000000 0.50000000 0.84569700 1 O O7 1 0.50000000 0.00000000 0.15430300 1 O O8 1 0.00000000 0.50000000 0.15430300 1 O O9 1 0.50000000 0.50000000 0.65627100 1 O O10 1 0.50000000 0.50000000 0.34372900 1 O O11 1 0.50000000 0.50000000 0.00000000 1 " 579779,mp-579779,False,0.015208672348067331,-1.0235117933333324,2001,"# generated using pymatgen data_Pr2P3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21912500 _cell_length_b 7.79056600 _cell_length_c 16.35395000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2P3Au _chemical_formula_sum 'Pr8 P12 Au4' _cell_volume 537.54406254 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.75000000 0.89960700 0.79722100 1 Pr Pr1 1 0.25000000 0.73238400 0.02430800 1 Pr Pr2 1 0.25000000 0.60039300 0.29722100 1 Pr Pr3 1 0.25000000 0.10039300 0.20277900 1 Pr Pr4 1 0.75000000 0.76761600 0.52430800 1 Pr Pr5 1 0.25000000 0.23238400 0.47569200 1 Pr Pr6 1 0.75000000 0.39960700 0.70277900 1 Pr Pr7 1 0.75000000 0.26761600 0.97569200 1 P P8 1 0.75000000 0.61738800 0.91249300 1 P P9 1 0.75000000 0.79717300 0.20149300 1 P P10 1 0.75000000 0.29717300 0.29850700 1 P P11 1 0.25000000 0.20282700 0.79850700 1 P P12 1 0.75000000 0.96642200 0.09355300 1 P P13 1 0.25000000 0.38261200 0.08750700 1 P P14 1 0.75000000 0.11738800 0.58750700 1 P P15 1 0.25000000 0.53357800 0.59355300 1 P P16 1 0.75000000 0.46642200 0.40644700 1 P P17 1 0.25000000 0.88261200 0.41249300 1 P P18 1 0.25000000 0.03357800 0.90644700 1 P P19 1 0.25000000 0.70282700 0.70149300 1 Au Au20 1 0.25000000 0.51132100 0.84928300 1 Au Au21 1 0.75000000 0.48867900 0.15071700 1 Au Au22 1 0.75000000 0.98867900 0.34928300 1 Au Au23 1 0.25000000 0.01132100 0.65071700 1 " 10485,mp-10485,False,0.0,-1.0089153227777778,2001,"# generated using pymatgen data_BaLiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94231359 _cell_length_b 4.94231359 _cell_length_c 9.20051300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999446 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLiSb _chemical_formula_sum 'Ba2 Li2 Sb2' _cell_volume 194.62709234 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 0.66666700 0.33333300 0.75000000 1 Li Li3 1 0.33333300 0.66666700 0.25000000 1 Sb Sb4 1 0.66666700 0.33333300 0.25000000 1 Sb Sb5 1 0.33333300 0.66666700 0.75000000 1 " 10486,mp-10486,False,0.01314712647727223,-1.6680977886363637,2001,"# generated using pymatgen data_Cd2As2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83264424 _cell_length_b 5.83264424 _cell_length_c 4.95892000 _cell_angle_alpha 82.73914572 _cell_angle_beta 82.73914572 _cell_angle_gamma 104.84462024 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2As2O7 _chemical_formula_sum 'Cd2 As2 O7' _cell_volume 159.53013209 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.30461600 0.69538400 0.50000000 1 Cd Cd1 1 0.69538400 0.30461600 0.50000000 1 As As2 1 0.22666600 0.22666600 0.09159600 1 As As3 1 0.77333400 0.77333400 0.90840400 1 O O4 1 0.91979400 0.61021600 0.72249300 1 O O5 1 0.38978400 0.08020600 0.27750700 1 O O6 1 0.08020600 0.38978400 0.27750700 1 O O7 1 0.61021600 0.91979400 0.72249300 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.61323800 0.61323800 0.21628700 1 O O10 1 0.38676200 0.38676200 0.78371300 1 " 562302,mp-562302,False,0.0,-1.5328021593571433,2001,"# generated using pymatgen data_KEuSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73607900 _cell_length_b 6.57566900 _cell_length_c 8.70523924 _cell_angle_alpha 72.48087535 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEuSiS4 _chemical_formula_sum 'K2 Eu2 Si2 S8' _cell_volume 367.70674422 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.30831600 0.22831000 0.06669600 1 K K1 1 0.80831600 0.77169000 0.93330400 1 Eu Eu2 1 0.77411300 0.73520400 0.44544000 1 Eu Eu3 1 0.27411300 0.26479600 0.55456000 1 Si Si4 1 0.32471200 0.71735200 0.67745600 1 Si Si5 1 0.82471200 0.28264800 0.32254400 1 S S6 1 0.87907800 0.08088500 0.56187500 1 S S7 1 0.32632700 0.91074100 0.83244100 1 S S8 1 0.05262500 0.51932700 0.27579200 1 S S9 1 0.55925900 0.46755200 0.29855700 1 S S10 1 0.37907800 0.91911500 0.43812500 1 S S11 1 0.05925900 0.53244800 0.70144300 1 S S12 1 0.82632700 0.08925900 0.16755900 1 S S13 1 0.55262500 0.48067300 0.72420800 1 " 10488,mp-10488,False,0.0,-1.229194845558749,2001,"# generated using pymatgen data_Cs2Ti(AgS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10972100 _cell_length_b 6.10972100 _cell_length_c 14.00481600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ti(AgS2)2 _chemical_formula_sum 'Cs4 Ti2 Ag4 S8' _cell_volume 522.78144474 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.76463800 0.76463800 0.00000000 1 Cs Cs1 1 0.23536200 0.76463800 0.50000000 1 Cs Cs2 1 0.76463800 0.23536200 0.50000000 1 Cs Cs3 1 0.23536200 0.23536200 0.00000000 1 Ti Ti4 1 0.50000000 0.50000000 0.75000000 1 Ti Ti5 1 0.50000000 0.50000000 0.25000000 1 Ag Ag6 1 0.00000000 0.50000000 0.75000000 1 Ag Ag7 1 0.50000000 0.00000000 0.75000000 1 Ag Ag8 1 0.00000000 0.50000000 0.25000000 1 Ag Ag9 1 0.50000000 0.00000000 0.25000000 1 S S10 1 0.71349600 0.71349600 0.65114600 1 S S11 1 0.28650400 0.28650400 0.65114600 1 S S12 1 0.71349600 0.71349600 0.34885400 1 S S13 1 0.71349600 0.28650400 0.15114600 1 S S14 1 0.28650400 0.71349600 0.84885400 1 S S15 1 0.28650400 0.28650400 0.34885400 1 S S16 1 0.28650400 0.71349600 0.15114600 1 S S17 1 0.71349600 0.28650400 0.84885400 1 " 18344,mp-18344,False,0.0,-0.8961569510416668,2001,"# generated using pymatgen data_Ta2Tl4S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.21035600 _cell_length_b 9.19632063 _cell_length_c 13.49371737 _cell_angle_alpha 107.74607616 _cell_angle_beta 89.19912825 _cell_angle_gamma 95.10476352 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Tl4S11 _chemical_formula_sum 'Ta4 Tl8 S22' _cell_volume 966.42249424 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.33359200 0.88771200 0.19167800 1 Ta Ta1 1 0.66640800 0.11228800 0.80832200 1 Ta Ta2 1 0.12596500 0.64130000 0.30655800 1 Ta Ta3 1 0.87403500 0.35870000 0.69344200 1 Tl Tl4 1 0.23092400 0.57782200 0.58511200 1 Tl Tl5 1 0.76907600 0.42217800 0.41488800 1 Tl Tl6 1 0.49839200 0.73905000 0.89088900 1 Tl Tl7 1 0.50160800 0.26095000 0.10911100 1 Tl Tl8 1 0.21248100 0.03407000 0.57534900 1 Tl Tl9 1 0.78751900 0.96593000 0.42465100 1 Tl Tl10 1 0.04637100 0.24066200 0.97610000 1 Tl Tl11 1 0.95362900 0.75933800 0.02390000 1 S S12 1 0.00405700 0.28855700 0.53438800 1 S S13 1 0.99594300 0.71144300 0.46561200 1 S S14 1 0.38521100 0.81138200 0.37188900 1 S S15 1 0.61478900 0.18861800 0.62811100 1 S S16 1 0.04830100 0.36400300 0.24897100 1 S S17 1 0.95169900 0.63599700 0.75102900 1 S S18 1 0.09699300 0.50622600 0.81168300 1 S S19 1 0.90300700 0.49377400 0.18831700 1 S S20 1 0.38959000 0.57803000 0.35419800 1 S S21 1 0.61041000 0.42197000 0.64580200 1 S S22 1 0.36265000 0.12953300 0.33212500 1 S S23 1 0.63735000 0.87046700 0.66787500 1 S S24 1 0.72701300 0.04369900 0.95386700 1 S S25 1 0.27298700 0.95630100 0.04613300 1 S S26 1 0.51481000 0.68538500 0.11992500 1 S S27 1 0.48519000 0.31461500 0.88007500 1 S S28 1 0.73061000 0.39592800 0.88514700 1 S S29 1 0.26939000 0.60407200 0.11485300 1 S S30 1 0.95282600 0.13517000 0.74663900 1 S S31 1 0.04717400 0.86483000 0.25336100 1 S S32 1 0.58055200 0.06848500 0.25460400 1 S S33 1 0.41944800 0.93151500 0.74539600 1 " 10489,mp-10489,False,0.0,-1.1716165342856004,2001,"# generated using pymatgen data_Cs2Ti(CuSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91354300 _cell_length_b 5.91354300 _cell_length_c 14.54037900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ti(CuSe2)2 _chemical_formula_sum 'Cs4 Ti2 Cu4 Se8' _cell_volume 508.47692005 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75743100 0.75743100 0.00000000 1 Cs Cs1 1 0.24256900 0.75743100 0.50000000 1 Cs Cs2 1 0.75743100 0.24256900 0.50000000 1 Cs Cs3 1 0.24256900 0.24256900 0.00000000 1 Ti Ti4 1 0.50000000 0.50000000 0.25000000 1 Ti Ti5 1 0.50000000 0.50000000 0.75000000 1 Cu Cu6 1 0.00000000 0.50000000 0.75000000 1 Cu Cu7 1 0.50000000 0.00000000 0.75000000 1 Cu Cu8 1 0.50000000 0.00000000 0.25000000 1 Cu Cu9 1 0.00000000 0.50000000 0.25000000 1 Se Se10 1 0.73986700 0.26013300 0.15682300 1 Se Se11 1 0.73986700 0.73986700 0.34317700 1 Se Se12 1 0.26013300 0.26013300 0.65682300 1 Se Se13 1 0.73986700 0.73986700 0.65682300 1 Se Se14 1 0.26013300 0.26013300 0.34317700 1 Se Se15 1 0.73986700 0.26013300 0.84317700 1 Se Se16 1 0.26013300 0.73986700 0.84317700 1 Se Se17 1 0.26013300 0.73986700 0.15682300 1 " 21677,mp-21677,False,0.0,-0.2574471816666668,2001,"# generated using pymatgen data_Ca3(InNi2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.98119969 _cell_length_b 8.98119969 _cell_length_c 7.54406600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999773 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3(InNi2)4 _chemical_formula_sum 'Ca6 In8 Ni16' _cell_volume 526.99297552 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.47041100 0.52958900 0.23362200 1 Ca Ca1 1 0.94082200 0.47041100 0.73362200 1 Ca Ca2 1 0.52958900 0.05917800 0.73362200 1 Ca Ca3 1 0.47041100 0.94082200 0.23362200 1 Ca Ca4 1 0.05917800 0.52958900 0.23362200 1 Ca Ca5 1 0.52958900 0.47041100 0.73362200 1 In In6 1 0.33333300 0.66666700 0.57396500 1 In In7 1 0.66666700 0.33333300 0.07396500 1 In In8 1 0.83069100 0.66138200 0.43006100 1 In In9 1 0.16930900 0.83069100 0.93006100 1 In In10 1 0.66138200 0.83069100 0.93006100 1 In In11 1 0.33861800 0.16930900 0.43006100 1 In In12 1 0.83069100 0.16930900 0.43006100 1 In In13 1 0.16930900 0.33861800 0.93006100 1 Ni Ni14 1 0.00000000 0.00000000 0.00157400 1 Ni Ni15 1 0.00000000 0.00000000 0.50157400 1 Ni Ni16 1 0.66666700 0.33333300 0.42782500 1 Ni Ni17 1 0.33333300 0.66666700 0.92782500 1 Ni Ni18 1 0.09798700 0.19597500 0.24926100 1 Ni Ni19 1 0.90201300 0.09798700 0.74926100 1 Ni Ni20 1 0.19597500 0.09798700 0.74926100 1 Ni Ni21 1 0.80402500 0.90201300 0.24926100 1 Ni Ni22 1 0.09798700 0.90201300 0.24926100 1 Ni Ni23 1 0.90201300 0.80402500 0.74926100 1 Ni Ni24 1 0.16018200 0.32036300 0.56185100 1 Ni Ni25 1 0.83981800 0.16018200 0.06185100 1 Ni Ni26 1 0.32036300 0.16018200 0.06185100 1 Ni Ni27 1 0.67963700 0.83981800 0.56185100 1 Ni Ni28 1 0.16018200 0.83981800 0.56185100 1 Ni Ni29 1 0.83981800 0.67963700 0.06185100 1 " 7181,mp-7181,False,0.0,-3.356108152579024,2001,"# generated using pymatgen data_CsSr2Ta3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97181100 _cell_length_b 3.97181100 _cell_length_c 15.72054600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSr2Ta3O10 _chemical_formula_sum 'Cs1 Sr2 Ta3 O10' _cell_volume 247.99605609 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Sr Sr1 1 0.50000000 0.50000000 0.85589300 1 Sr Sr2 1 0.50000000 0.50000000 0.14410700 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Ta Ta4 1 0.00000000 0.00000000 0.27988600 1 Ta Ta5 1 0.00000000 0.00000000 0.72011400 1 O O6 1 0.00000000 0.00000000 0.60614500 1 O O7 1 0.00000000 0.00000000 0.39385500 1 O O8 1 0.50000000 0.00000000 0.74578700 1 O O9 1 0.00000000 0.50000000 0.74578700 1 O O10 1 0.50000000 0.00000000 0.25421300 1 O O11 1 0.00000000 0.50000000 0.25421300 1 O O12 1 0.00000000 0.50000000 0.00000000 1 O O13 1 0.50000000 0.00000000 0.00000000 1 O O14 1 0.00000000 0.00000000 0.12565900 1 O O15 1 0.00000000 0.00000000 0.87434100 1 " 581206,mp-581206,False,0.02371517098681508,-2.792042021184211,2001,"# generated using pymatgen data_Ba5Eu8Zn4O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.43586709 _cell_length_b 10.43586709 _cell_length_c 10.43586709 _cell_angle_alpha 94.48736925 _cell_angle_beta 94.48736925 _cell_angle_gamma 147.51385511 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Eu8Zn4O21 _chemical_formula_sum 'Ba5 Eu8 Zn4 O21' _cell_volume 586.06574521 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.46811300 0.86175200 0.32986500 1 Ba Ba1 1 0.86175200 0.53188700 0.39363900 1 Ba Ba2 1 0.00000000 0.00000000 0.00000000 1 Ba Ba3 1 0.13824800 0.46811300 0.60636100 1 Ba Ba4 1 0.53188700 0.13824800 0.67013500 1 Eu Eu5 1 0.41022000 0.35828700 0.76850700 1 Eu Eu6 1 0.25037700 0.16571100 0.41608800 1 Eu Eu7 1 0.64171300 0.41022000 0.05193300 1 Eu Eu8 1 0.58978000 0.64171300 0.23149300 1 Eu Eu9 1 0.35828700 0.58978000 0.94806700 1 Eu Eu10 1 0.16571100 0.74962300 0.91533400 1 Eu Eu11 1 0.74962300 0.83428900 0.58391200 1 Eu Eu12 1 0.83428900 0.25037700 0.08466600 1 Zn Zn13 1 0.25271000 0.95786600 0.21057600 1 Zn Zn14 1 0.04213400 0.25271000 0.29484400 1 Zn Zn15 1 0.95786600 0.74729000 0.70515600 1 Zn Zn16 1 0.74729000 0.04213400 0.78942400 1 O O17 1 0.61035500 0.49566500 0.59290700 1 O O18 1 0.57516200 0.71039200 0.77599100 1 O O19 1 0.79917100 0.57516200 0.86477000 1 O O20 1 0.28960800 0.06559900 0.86477000 1 O O21 1 0.20082900 0.42483800 0.13523000 1 O O22 1 0.50433500 0.09724200 0.11469000 1 O O23 1 0.42483800 0.28960800 0.22400900 1 O O24 1 0.03121500 0.62523200 0.65644700 1 O O25 1 0.62523200 0.96878500 0.59401600 1 O O26 1 0.01744800 0.61035500 0.11469000 1 O O27 1 0.37476800 0.03121500 0.40598400 1 O O28 1 0.71039200 0.93440100 0.13523000 1 O O29 1 0.09724200 0.98255200 0.59290700 1 O O30 1 0.93440100 0.79917100 0.22400900 1 O O31 1 0.38964500 0.50433500 0.40709300 1 O O32 1 0.49566500 0.90275800 0.88531000 1 O O33 1 0.96878500 0.37476800 0.34355300 1 O O34 1 0.06559900 0.20082900 0.77599100 1 O O35 1 0.90275800 0.01744800 0.40709300 1 O O36 1 0.50000000 0.50000000 0.00000000 1 O O37 1 0.98255200 0.38964500 0.88531000 1 " 7151,mp-7151,False,0.0,-1.3153337433270462,2001,"# generated using pymatgen data_CsUCuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34407756 _cell_length_b 8.34407756 _cell_length_c 10.72699600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.22574369 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsUCuSe3 _chemical_formula_sum 'Cs2 U2 Cu2 Se6' _cell_volume 359.50479151 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25685200 0.74314800 0.75000000 1 Cs Cs1 1 0.74314800 0.25685200 0.25000000 1 U U2 1 0.00000000 0.00000000 0.00000000 1 U U3 1 0.00000000 0.00000000 0.50000000 1 Cu Cu4 1 0.53118700 0.46881300 0.75000000 1 Cu Cu5 1 0.46881300 0.53118700 0.25000000 1 Se Se6 1 0.61460000 0.38540000 0.55937200 1 Se Se7 1 0.38540000 0.61460000 0.44062800 1 Se Se8 1 0.05695500 0.94304500 0.25000000 1 Se Se9 1 0.94304500 0.05695500 0.75000000 1 Se Se10 1 0.61460000 0.38540000 0.94062800 1 Se Se11 1 0.38540000 0.61460000 0.05937200 1 " 7148,mp-7148,False,0.0,-3.1518085123055557,2001,"# generated using pymatgen data_K2SrTa2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.40392245 _cell_length_b 11.40392245 _cell_length_c 11.40392245 _cell_angle_alpha 159.70744540 _cell_angle_beta 159.70744540 _cell_angle_gamma 28.85212749 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SrTa2O7 _chemical_formula_sum 'K2 Sr1 Ta2 O7' _cell_volume 178.29230150 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.80683000 0.80683000 0.00000000 1 K K1 1 0.19317000 0.19317000 0.00000000 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.59606600 0.59606600 0.00000000 1 Ta Ta4 1 0.40393400 0.40393400 0.00000000 1 O O5 1 0.50000000 0.50000000 0.00000000 1 O O6 1 0.31908900 0.31908900 0.00000000 1 O O7 1 0.68091100 0.68091100 0.00000000 1 O O8 1 0.91261700 0.41261700 0.50000000 1 O O9 1 0.41261700 0.91261700 0.50000000 1 O O10 1 0.58738300 0.08738300 0.50000000 1 O O11 1 0.08738300 0.58738300 0.50000000 1 " 7129,mp-7129,False,0.0,-1.2768173450925926,2001,"# generated using pymatgen data_Rb2Ti(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63214800 _cell_length_b 5.63214800 _cell_length_c 13.38336100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ti(CuS2)2 _chemical_formula_sum 'Rb4 Ti2 Cu4 S8' _cell_volume 424.53481342 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75973500 0.75973500 0.00000000 1 Rb Rb1 1 0.24026500 0.75973500 0.50000000 1 Rb Rb2 1 0.75973500 0.24026500 0.50000000 1 Rb Rb3 1 0.24026500 0.24026500 0.00000000 1 Ti Ti4 1 0.50000000 0.50000000 0.75000000 1 Ti Ti5 1 0.50000000 0.50000000 0.25000000 1 Cu Cu6 1 0.00000000 0.50000000 0.75000000 1 Cu Cu7 1 0.50000000 0.00000000 0.75000000 1 Cu Cu8 1 0.00000000 0.50000000 0.25000000 1 Cu Cu9 1 0.50000000 0.00000000 0.25000000 1 S S10 1 0.73800500 0.73800500 0.65452300 1 S S11 1 0.26199500 0.26199500 0.65452300 1 S S12 1 0.73800500 0.73800500 0.34547700 1 S S13 1 0.73800500 0.26199500 0.15452300 1 S S14 1 0.26199500 0.73800500 0.84547700 1 S S15 1 0.26199500 0.26199500 0.34547700 1 S S16 1 0.26199500 0.73800500 0.15452300 1 S S17 1 0.73800500 0.26199500 0.84547700 1 " 581225,mp-581225,False,0.0,-2.518117873597223,2001,"# generated using pymatgen data_KLiNd2(MoO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06525143 _cell_length_b 7.06525143 _cell_length_c 19.92223003 _cell_angle_alpha 88.70035317 _cell_angle_beta 88.70035317 _cell_angle_gamma 134.99795773 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiNd2(MoO4)4 _chemical_formula_sum 'K2 Li2 Nd4 Mo8 O32' _cell_volume 701.98786783 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.96793100 0.03206900 0.75000000 1 K K1 1 0.03206900 0.96793100 0.25000000 1 Li Li2 1 0.31032600 0.68967400 0.25000000 1 Li Li3 1 0.68967400 0.31032600 0.75000000 1 Nd Nd4 1 0.85382300 0.14735600 0.53347700 1 Nd Nd5 1 0.14617700 0.85264400 0.46652300 1 Nd Nd6 1 0.14735600 0.85382300 0.03347700 1 Nd Nd7 1 0.85264400 0.14617700 0.96652300 1 Mo Mo8 1 0.57764700 0.45295300 0.90749400 1 Mo Mo9 1 0.26864200 0.75818600 0.85090900 1 Mo Mo10 1 0.45295300 0.57764700 0.40749400 1 Mo Mo11 1 0.75818600 0.26864200 0.35090900 1 Mo Mo12 1 0.24181400 0.73135800 0.64909100 1 Mo Mo13 1 0.73135800 0.24181400 0.14909100 1 Mo Mo14 1 0.54704700 0.42235300 0.59250600 1 Mo Mo15 1 0.42235300 0.54704700 0.09250600 1 O O16 1 0.50426000 0.69228700 0.17088700 1 O O17 1 0.69228700 0.50426000 0.67088700 1 O O18 1 0.41035900 0.93166100 0.93152200 1 O O19 1 0.76688800 0.67814300 0.39870200 1 O O20 1 0.06162900 0.47245800 0.71360500 1 O O21 1 0.23311200 0.32185700 0.60129800 1 O O22 1 0.26108000 0.22112700 0.95991100 1 O O23 1 0.81960700 0.48671600 0.95702800 1 O O24 1 0.51328400 0.18039300 0.54297200 1 O O25 1 0.25674400 0.98057500 0.67263600 1 O O26 1 0.52754200 0.93837100 0.78639500 1 O O27 1 0.49574000 0.30771300 0.82911300 1 O O28 1 0.93166100 0.41035900 0.43152200 1 O O29 1 0.74325600 0.01942500 0.32736400 1 O O30 1 0.47245800 0.06162900 0.21360500 1 O O31 1 0.73892000 0.77887300 0.04008900 1 O O32 1 0.01942500 0.74325600 0.82736400 1 O O33 1 0.58527900 0.89535400 0.63395400 1 O O34 1 0.77887300 0.73892000 0.54008900 1 O O35 1 0.41472100 0.10464600 0.36604600 1 O O36 1 0.67814300 0.76688800 0.89870200 1 O O37 1 0.58964100 0.06833900 0.06847800 1 O O38 1 0.30771300 0.49574000 0.32911300 1 O O39 1 0.10464600 0.41472100 0.86604600 1 O O40 1 0.98057500 0.25674400 0.17263600 1 O O41 1 0.93837100 0.52754200 0.28639500 1 O O42 1 0.06833900 0.58964100 0.56847800 1 O O43 1 0.89535400 0.58527900 0.13395400 1 O O44 1 0.32185700 0.23311200 0.10129800 1 O O45 1 0.22112700 0.26108000 0.45991100 1 O O46 1 0.48671600 0.81960700 0.45702800 1 O O47 1 0.18039300 0.51328400 0.04297200 1 " 542178,mp-542178,False,0.04126627559808238,-0.22192257157894757,2001,"# generated using pymatgen data_Nd2Zn15Ge2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89838081 _cell_length_b 6.89838081 _cell_length_c 6.89838143 _cell_angle_alpha 84.88699491 _cell_angle_beta 84.88699491 _cell_angle_gamma 84.88700270 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Zn15Ge2 _chemical_formula_sum 'Nd2 Zn15 Ge2' _cell_volume 324.57834853 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.33357300 0.33357300 0.33357300 1 Nd Nd1 1 0.66642700 0.66642700 0.66642700 1 Zn Zn2 1 0.00000000 0.00000000 0.50000000 1 Zn Zn3 1 0.00000000 0.50000000 0.00000000 1 Zn Zn4 1 0.50000000 0.00000000 0.00000000 1 Zn Zn5 1 0.69117100 0.30882900 0.00000000 1 Zn Zn6 1 0.30882900 0.00000000 0.69117100 1 Zn Zn7 1 0.00000000 0.69117100 0.30882900 1 Zn Zn8 1 0.30882900 0.69117100 0.00000000 1 Zn Zn9 1 0.69117100 0.00000000 0.30882900 1 Zn Zn10 1 0.00000000 0.30882900 0.69117100 1 Zn Zn11 1 0.17053800 0.64841100 0.64841100 1 Zn Zn12 1 0.64841100 0.64841100 0.17053800 1 Zn Zn13 1 0.64841100 0.17053800 0.64841100 1 Zn Zn14 1 0.35158900 0.82946200 0.35158900 1 Zn Zn15 1 0.82946200 0.35158900 0.35158900 1 Zn Zn16 1 0.35158900 0.35158900 0.82946200 1 Ge Ge17 1 0.09913600 0.09913600 0.09913600 1 Ge Ge18 1 0.90086400 0.90086400 0.90086400 1 " 19042,mp-19042,False,0.016593216111113307,-2.6473364725718382,2001,"# generated using pymatgen data_Ca3Mn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36143900 _cell_length_b 5.32174800 _cell_length_c 10.10184962 _cell_angle_alpha 74.73214537 _cell_angle_beta 90.00025322 _cell_angle_gamma 89.99991418 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Mn2O7 _chemical_formula_sum 'Ca6 Mn4 O14' _cell_volume 278.05534233 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.29340500 0.75561600 0.00001000 1 Ca Ca1 1 0.79340600 0.24438300 0.99998900 1 Ca Ca2 1 0.21183800 0.56903000 0.37441600 1 Ca Ca3 1 0.71182900 0.05664500 0.37440300 1 Ca Ca4 1 0.71183100 0.43096800 0.62557900 1 Ca Ca5 1 0.21182000 0.94336300 0.62559200 1 Mn Mn6 1 0.25028500 0.15253800 0.19628200 1 Mn Mn7 1 0.75028600 0.65129600 0.19628200 1 Mn Mn8 1 0.75026600 0.84743800 0.80372500 1 Mn Mn9 1 0.25026700 0.34871900 0.80372500 1 O O10 1 0.23577600 0.31837200 0.99999700 1 O O11 1 0.73577400 0.68163300 0.99999300 1 O O12 1 0.04341800 0.04023000 0.83179700 1 O O13 1 0.54341900 0.12788000 0.83175600 1 O O14 1 0.54341900 0.95976900 0.16820400 1 O O15 1 0.04341800 0.87211900 0.16824300 1 O O16 1 0.95880900 0.56771600 0.77764800 1 O O17 1 0.45881300 0.65452000 0.77762500 1 O O18 1 0.45881400 0.43228000 0.22235400 1 O O19 1 0.95881400 0.34548400 0.22237600 1 O O20 1 0.26106300 0.39460400 0.60827300 1 O O21 1 0.76108000 0.99693600 0.60827300 1 O O22 1 0.76106800 0.60540000 0.39172900 1 O O23 1 0.26108200 0.00305800 0.39173000 1 " 1009814,mp-1009814,False,0.44780483999999987,-1.0718595300000002,2001,"# generated using pymatgen data_SmAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84853800 _cell_length_b 3.84853800 _cell_length_c 3.21046500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmAs _chemical_formula_sum 'Sm1 As1' _cell_volume 47.55098284 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.50000000 0.50000000 0.50000000 1 " 1196535,mp-1196535,False,0.0,-0.8408346271706622,2001,"# generated using pymatgen data_Cs3B3Se10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88005700 _cell_length_b 8.77252584 _cell_length_c 15.59561781 _cell_angle_alpha 105.79809590 _cell_angle_beta 88.91961073 _cell_angle_gamma 102.29980234 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3B3Se10 _chemical_formula_sum 'Cs6 B6 Se20' _cell_volume 1012.68084053 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66364700 0.82856400 0.51566800 1 Cs Cs1 1 0.33635300 0.17143600 0.48433200 1 Cs Cs2 1 0.25570400 0.52200000 0.85767900 1 Cs Cs3 1 0.74429600 0.47800000 0.14232100 1 Cs Cs4 1 0.04080100 0.93733900 0.78370600 1 Cs Cs5 1 0.95919900 0.06266100 0.21629400 1 B B6 1 0.61227300 0.10247800 0.90665500 1 B B7 1 0.38772700 0.89752200 0.09334500 1 B B8 1 0.72932600 0.30488600 0.76310600 1 B B9 1 0.27067400 0.69511400 0.23689400 1 B B10 1 0.90339500 0.39899200 0.59252700 1 B B11 1 0.09660500 0.60100800 0.40747300 1 Se Se12 1 0.76434800 0.01581700 0.98012600 1 Se Se13 1 0.23565200 0.98418300 0.01987400 1 Se Se14 1 0.42009700 0.20444800 0.97446600 1 Se Se15 1 0.57990300 0.79555200 0.02553400 1 Se Se16 1 0.53826600 0.94196600 0.78266900 1 Se Se17 1 0.46173400 0.05803400 0.21733100 1 Se Se18 1 0.79378400 0.30200500 0.89058700 1 Se Se19 1 0.20621600 0.69799500 0.10941300 1 Se Se20 1 0.49079200 0.14890200 0.71867400 1 Se Se21 1 0.50920800 0.85109800 0.28132600 1 Se Se22 1 0.71091700 0.54033600 0.77858700 1 Se Se23 1 0.28908300 0.45966400 0.22141300 1 Se Se24 1 0.92253200 0.24803900 0.67201400 1 Se Se25 1 0.07746800 0.75196100 0.32798600 1 Se Se26 1 0.69556000 0.50954100 0.62189800 1 Se Se27 1 0.30444000 0.49045900 0.37810200 1 Se Se28 1 0.85695400 0.25173700 0.46390400 1 Se Se29 1 0.14304600 0.74826300 0.53609600 1 Se Se30 1 0.14435100 0.55224200 0.62080100 1 Se Se31 1 0.85564900 0.44775800 0.37919900 1 " 10543,mp-10543,False,0.0,-1.8852687936249994,2001,"# generated using pymatgen data_K3SbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47660100 _cell_length_b 5.78026900 _cell_length_c 6.63620247 _cell_angle_alpha 71.51557624 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3SbO4 _chemical_formula_sum 'K6 Sb2 O8' _cell_volume 271.99940414 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.62539600 0.25000000 0.00000000 1 K K1 1 0.37460400 0.75000000 0.00000000 1 K K2 1 0.61131600 0.75000000 0.50000000 1 K K3 1 0.38868400 0.25000000 0.50000000 1 K K4 1 0.89120300 0.75000000 0.00000000 1 K K5 1 0.10879700 0.25000000 0.00000000 1 Sb Sb6 1 0.88665100 0.25000000 0.50000000 1 Sb Sb7 1 0.11334900 0.75000000 0.50000000 1 O O8 1 0.08725800 0.00565300 0.66853500 1 O O9 1 0.08725800 0.49434700 0.33146500 1 O O10 1 0.70433500 0.42846900 0.29149500 1 O O11 1 0.70433500 0.07153100 0.70850500 1 O O12 1 0.29566500 0.57153100 0.70850500 1 O O13 1 0.29566500 0.92846900 0.29149500 1 O O14 1 0.91274200 0.99434700 0.33146500 1 O O15 1 0.91274200 0.50565300 0.66853500 1 " 10547,mp-10547,False,0.0,-1.0679558624999999,2001,"# generated using pymatgen data_RbAuO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76632448 _cell_length_b 7.76632448 _cell_length_c 7.76632448 _cell_angle_alpha 98.42961263 _cell_angle_beta 98.42961263 _cell_angle_gamma 134.97607032 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAuO _chemical_formula_sum 'Rb4 Au4 O4' _cell_volume 306.11927344 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.19329700 0.50000000 0.69329700 1 Rb Rb1 1 0.50000000 0.19329700 0.69329700 1 Rb Rb2 1 0.50000000 0.80670300 0.30670300 1 Rb Rb3 1 0.80670300 0.50000000 0.30670300 1 Au Au4 1 0.85162100 0.85162100 0.70324300 1 Au Au5 1 0.14837900 0.85162100 0.00000000 1 Au Au6 1 0.85162100 0.14837900 0.00000000 1 Au Au7 1 0.14837900 0.14837900 0.29675700 1 O O8 1 0.71266600 0.00000000 0.71266600 1 O O9 1 0.00000000 0.71266600 0.71266600 1 O O10 1 0.00000000 0.28733400 0.28733400 1 O O11 1 0.28733400 0.00000000 0.28733400 1 " 1009583,mp-1009583,False,0.4252783149999999,-1.0658742849999996,2001,"# generated using pymatgen data_PrAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92469600 _cell_length_b 3.92469600 _cell_length_c 3.28098300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAs _chemical_formula_sum 'Pr1 As1' _cell_volume 50.53776429 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.50000000 0.50000000 0.50000000 1 " 7152,mp-7152,False,0.0,-1.3528005999937143,2001,"# generated using pymatgen data_CsZrCuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38487027 _cell_length_b 8.38487027 _cell_length_c 10.28629500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 152.77827731 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsZrCuSe3 _chemical_formula_sum 'Cs2 Zr2 Cu2 Se6' _cell_volume 330.81192601 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74615100 0.25384900 0.25000000 1 Cs Cs1 1 0.25384900 0.74615100 0.75000000 1 Zr Zr2 1 0.00000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.00000000 0.00000000 1 Cu Cu4 1 0.53056500 0.46943500 0.75000000 1 Cu Cu5 1 0.46943500 0.53056500 0.25000000 1 Se Se6 1 0.61190500 0.38809500 0.55242800 1 Se Se7 1 0.38809500 0.61190500 0.44757200 1 Se Se8 1 0.06013800 0.93986200 0.25000000 1 Se Se9 1 0.93986200 0.06013800 0.75000000 1 Se Se10 1 0.61190500 0.38809500 0.94757200 1 Se Se11 1 0.38809500 0.61190500 0.05242800 1 " 22222,mp-22222,False,0.0,-1.079794944166667,2001,"# generated using pymatgen data_HoSiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23134700 _cell_length_b 6.83890500 _cell_length_c 7.43566500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSiIr _chemical_formula_sum 'Ho4 Si4 Ir4' _cell_volume 215.17163908 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.75000000 0.49908000 0.81203400 1 Ho Ho1 1 0.25000000 0.00092000 0.31203400 1 Ho Ho2 1 0.75000000 0.99908000 0.68796600 1 Ho Ho3 1 0.25000000 0.50092000 0.18796600 1 Si Si4 1 0.25000000 0.79820600 0.89083000 1 Si Si5 1 0.25000000 0.29820600 0.60917000 1 Si Si6 1 0.75000000 0.20179400 0.10917000 1 Si Si7 1 0.75000000 0.70179400 0.39083000 1 Ir Ir8 1 0.25000000 0.65751800 0.56776200 1 Ir Ir9 1 0.25000000 0.15751800 0.93223800 1 Ir Ir10 1 0.75000000 0.84248200 0.06776200 1 Ir Ir11 1 0.75000000 0.34248200 0.43223800 1 " 542069,mp-542069,False,0.0,-2.937594226922675,2001,"# generated using pymatgen data_Cs8Ta6O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.04851722 _cell_length_b 10.04851722 _cell_length_c 10.04851722 _cell_angle_alpha 119.85403967 _cell_angle_beta 119.85403967 _cell_angle_gamma 90.25299716 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs8Ta6O19 _chemical_formula_sum 'Cs8 Ta6 O19' _cell_volume 719.02408952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.43530700 0.06800400 0.79965700 1 Cs Cs1 1 0.06800400 0.26834700 0.63269600 1 Cs Cs2 1 0.63565100 0.43530700 0.36730400 1 Cs Cs3 1 0.26834700 0.63565100 0.20034300 1 Cs Cs4 1 0.56469300 0.93199600 0.20034300 1 Cs Cs5 1 0.93199600 0.73165300 0.36730400 1 Cs Cs6 1 0.36434900 0.56469300 0.63269600 1 Cs Cs7 1 0.73165300 0.36434900 0.79965700 1 Ta Ta8 1 0.21362900 0.10432700 0.31795600 1 Ta Ta9 1 0.10432700 0.78637100 0.89069800 1 Ta Ta10 1 0.89567300 0.21362900 0.10930200 1 Ta Ta11 1 0.78637100 0.89567300 0.68204400 1 Ta Ta12 1 0.83355100 0.83355100 0.00000000 1 Ta Ta13 1 0.16644900 0.16644900 0.00000000 1 O O14 1 0.37037000 0.19670700 0.56707700 1 O O15 1 0.19670700 0.62963000 0.82633800 1 O O16 1 0.80329300 0.37037000 0.17366200 1 O O17 1 0.62963000 0.80329300 0.43292300 1 O O18 1 0.70398300 0.70398300 0.00000000 1 O O19 1 0.29601700 0.29601700 0.00000000 1 O O20 1 0.26028700 0.91294000 0.17322700 1 O O21 1 0.91294000 0.73971300 0.65265200 1 O O22 1 0.08706000 0.26028700 0.34734800 1 O O23 1 0.73971300 0.08706000 0.82677300 1 O O24 1 0.31503500 0.22697200 0.26369200 1 O O25 1 0.22697200 0.96328000 0.91193700 1 O O26 1 0.05134300 0.31503500 0.08806300 1 O O27 1 0.96328000 0.05134300 0.73630800 1 O O28 1 0.68496500 0.77302800 0.73630800 1 O O29 1 0.77302800 0.03672000 0.08806300 1 O O30 1 0.94865700 0.68496500 0.91193700 1 O O31 1 0.03672000 0.94865700 0.26369200 1 O O32 1 0.00000000 0.00000000 0.00000000 1 " 22220,mp-22220,False,0.01048213225000083,-3.9886285879999996,2001,"# generated using pymatgen data_LaLuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81799600 _cell_length_b 6.01446500 _cell_length_c 8.38078400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaLuO3 _chemical_formula_sum 'La4 Lu4 O12' _cell_volume 293.26151099 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.01374500 0.95124900 0.75000000 1 La La1 1 0.51374500 0.54875100 0.25000000 1 La La2 1 0.98625500 0.04875100 0.25000000 1 La La3 1 0.48625500 0.45124900 0.75000000 1 Lu Lu4 1 0.50000000 0.00000000 0.50000000 1 Lu Lu5 1 0.00000000 0.50000000 0.00000000 1 Lu Lu6 1 0.50000000 0.00000000 0.00000000 1 Lu Lu7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.69316800 0.30514900 0.06299400 1 O O9 1 0.80683200 0.80514900 0.06299400 1 O O10 1 0.30683200 0.69485100 0.93700600 1 O O11 1 0.69316800 0.30514900 0.43700600 1 O O12 1 0.19316800 0.19485100 0.56299400 1 O O13 1 0.80683200 0.80514900 0.43700600 1 O O14 1 0.11976900 0.44740100 0.25000000 1 O O15 1 0.19316800 0.19485100 0.93700600 1 O O16 1 0.30683200 0.69485100 0.56299400 1 O O17 1 0.61976900 0.05259900 0.75000000 1 O O18 1 0.38023100 0.94740100 0.25000000 1 O O19 1 0.88023100 0.55259900 0.75000000 1 " 510249,mp-510249,False,0.040585461132794265,-2.4040330628125,2001,"# generated using pymatgen data_BaV13O18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01713574 _cell_length_b 8.01713574 _cell_length_c 8.01713600 _cell_angle_alpha 110.73457738 _cell_angle_beta 110.73457738 _cell_angle_gamma 110.73458182 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaV13O18 _chemical_formula_sum 'Ba1 V13 O18' _cell_volume 376.98313448 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.76717500 0.34257700 0.39913800 1 V V2 1 0.39913800 0.76717500 0.34257700 1 V V3 1 0.34257700 0.39913800 0.76717500 1 V V4 1 0.23282500 0.65742300 0.60086200 1 V V5 1 0.60086200 0.23282500 0.65742300 1 V V6 1 0.65742300 0.60086200 0.23282500 1 V V7 1 0.43667400 0.12056900 0.92740800 1 V V8 1 0.50000000 0.50000000 0.50000000 1 V V9 1 0.12056900 0.92740800 0.43667400 1 V V10 1 0.56332600 0.87943100 0.07259200 1 V V11 1 0.07259200 0.56332600 0.87943100 1 V V12 1 0.87943100 0.07259200 0.56332600 1 V V13 1 0.92740800 0.43667400 0.12056900 1 O O14 1 0.59706500 0.05199400 0.38298100 1 O O15 1 0.38298100 0.59706500 0.05199400 1 O O16 1 0.05199400 0.38298100 0.59706500 1 O O17 1 0.40293500 0.94800600 0.61701900 1 O O18 1 0.61701900 0.40293500 0.94800600 1 O O19 1 0.94800600 0.61701900 0.40293500 1 O O20 1 0.73810500 0.17403900 0.12192300 1 O O21 1 0.12192300 0.73810500 0.17403900 1 O O22 1 0.17403900 0.12192300 0.73810500 1 O O23 1 0.26189500 0.82596100 0.87807700 1 O O24 1 0.87807700 0.26189500 0.82596100 1 O O25 1 0.82596100 0.87807700 0.26189500 1 O O26 1 0.66757000 0.77252600 0.49534600 1 O O27 1 0.49534600 0.66757000 0.77252600 1 O O28 1 0.22747400 0.50465400 0.33243000 1 O O29 1 0.50465400 0.33243000 0.22747400 1 O O30 1 0.77252600 0.49534600 0.66757000 1 O O31 1 0.33243000 0.22747400 0.50465400 1 " 542011,mp-542011,False,0.0,-1.3554888150225781,2001,"# generated using pymatgen data_Cs4Ti3S14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.70249819 _cell_length_b 11.70249819 _cell_length_c 14.20554330 _cell_angle_alpha 67.00932394 _cell_angle_beta 67.00932394 _cell_angle_gamma 43.31817940 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Ti3S14 _chemical_formula_sum 'Cs8 Ti6 S28' _cell_volume 1211.07900497 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.02589100 0.38221900 0.88581300 1 Cs Cs1 1 0.61778100 0.97410900 0.61418700 1 Cs Cs2 1 0.97410900 0.61778100 0.11418700 1 Cs Cs3 1 0.38221900 0.02589100 0.38581300 1 Cs Cs4 1 0.20084700 0.67441200 0.64704100 1 Cs Cs5 1 0.32558800 0.79915300 0.85295900 1 Cs Cs6 1 0.79915300 0.32558800 0.35295900 1 Cs Cs7 1 0.67441200 0.20084700 0.14704100 1 Ti Ti8 1 0.92346700 0.41095800 0.58223700 1 Ti Ti9 1 0.58904200 0.07653300 0.91776300 1 Ti Ti10 1 0.07653300 0.58904200 0.41776300 1 Ti Ti11 1 0.41095800 0.92346700 0.08223700 1 Ti Ti12 1 0.76388200 0.23611800 0.75000000 1 Ti Ti13 1 0.23611800 0.76388200 0.25000000 1 S S14 1 0.88034600 0.19867600 0.88225500 1 S S15 1 0.80132400 0.11965400 0.61774500 1 S S16 1 0.11965400 0.80132400 0.11774500 1 S S17 1 0.19867600 0.88034600 0.38225500 1 S S18 1 0.66975200 0.46836400 0.58691400 1 S S19 1 0.53163600 0.33024800 0.91308600 1 S S20 1 0.33024800 0.53163600 0.41308600 1 S S21 1 0.46836400 0.66975200 0.08691400 1 S S22 1 0.05600300 0.11379400 0.63144300 1 S S23 1 0.88620600 0.94399700 0.86855700 1 S S24 1 0.94399700 0.88620600 0.36855700 1 S S25 1 0.11379400 0.05600300 0.13144300 1 S S26 1 0.76436800 0.42703300 0.78024900 1 S S27 1 0.57296700 0.23563200 0.71975100 1 S S28 1 0.23563200 0.57296700 0.21975100 1 S S29 1 0.42703300 0.76436800 0.28024900 1 S S30 1 0.99399100 0.56227500 0.59414900 1 S S31 1 0.43772500 0.00600900 0.90585100 1 S S32 1 0.00600900 0.43772500 0.40585100 1 S S33 1 0.56227500 0.99399100 0.09414900 1 S S34 1 0.83424000 0.82310100 0.84395600 1 S S35 1 0.17689900 0.16576000 0.65604400 1 S S36 1 0.16576000 0.17689900 0.15604400 1 S S37 1 0.82310100 0.83424000 0.34395600 1 S S38 1 0.32754500 0.38088500 0.89894600 1 S S39 1 0.61911500 0.67245500 0.60105400 1 S S40 1 0.67245500 0.61911500 0.10105400 1 S S41 1 0.38088500 0.32754500 0.39894600 1 " 1192500,mp-1192500,False,0.000766815384610986,-0.3199410742307691,2001,"# generated using pymatgen data_LaNi5H7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.38345351 _cell_length_b 5.38345351 _cell_length_c 8.61610300 _cell_angle_alpha 89.99919348 _cell_angle_beta 89.99919348 _cell_angle_gamma 119.84481632 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNi5H7 _chemical_formula_sum 'La2 Ni10 H14' _cell_volume 216.59102009 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00009300 0.00009700 0.46902200 1 La La1 1 0.00009700 0.00009300 0.96902200 1 Ni Ni2 1 0.00271300 0.50671700 0.24749400 1 Ni Ni3 1 0.50424700 0.99730600 0.24746500 1 Ni Ni4 1 0.49314300 0.49574800 0.24749200 1 Ni Ni5 1 0.50671700 0.00271300 0.74749400 1 Ni Ni6 1 0.99730600 0.50424700 0.74746500 1 Ni Ni7 1 0.49574800 0.49314300 0.74749200 1 Ni Ni8 1 0.66662800 0.33317300 0.49248700 1 Ni Ni9 1 0.33317300 0.66662800 0.99248700 1 Ni Ni10 1 0.66677700 0.33343800 0.01470700 1 Ni Ni11 1 0.33343800 0.66677700 0.51470700 1 H H12 1 0.00977000 0.51406400 0.43871300 1 H H13 1 0.50436500 0.99027300 0.43876600 1 H H14 1 0.48581300 0.49556000 0.43862300 1 H H15 1 0.51406400 0.00977000 0.93871300 1 H H16 1 0.99027300 0.50436500 0.93876600 1 H H17 1 0.49556000 0.48581300 0.93862300 1 H H18 1 0.66673000 0.33335000 0.67993700 1 H H19 1 0.33335000 0.66673000 0.17993700 1 H H20 1 0.32546100 0.15747300 0.21005800 1 H H21 1 0.83159000 0.67450600 0.21002800 1 H H22 1 0.84252000 0.16798700 0.21002700 1 H H23 1 0.15747300 0.32546200 0.71005800 1 H H24 1 0.67450600 0.83159000 0.71002800 1 H H25 1 0.16798700 0.84252000 0.71002700 1 " 1019519,mp-1019519,False,0.0,-1.4536428778879311,2001,"# generated using pymatgen data_Ba2NaO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46858200 _cell_length_b 8.46858200 _cell_length_c 6.97787700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.59910733 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NaO _chemical_formula_sum 'Ba4 Na2 O2' _cell_volume 362.40384192 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.91350600 0.08649400 0.80632500 1 Ba Ba1 1 0.08649400 0.91350600 0.19367500 1 Ba Ba2 1 0.41350600 0.58649400 0.19367500 1 Ba Ba3 1 0.58649400 0.41350600 0.80632500 1 Na Na4 1 0.75000000 0.25000000 0.31206700 1 Na Na5 1 0.25000000 0.75000000 0.68793300 1 O O6 1 0.25000000 0.25000000 0.00000000 1 O O7 1 0.75000000 0.75000000 0.00000000 1 " 542012,mp-542012,False,0.0,-1.4488049204166669,2001,"# generated using pymatgen data_Rb4Hf3S14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.81057008 _cell_length_b 11.81057008 _cell_length_c 13.84202337 _cell_angle_alpha 68.76953202 _cell_angle_beta 68.76953202 _cell_angle_gamma 41.71635261 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Hf3S14 _chemical_formula_sum 'Rb8 Hf6 S28' _cell_volume 1184.45549399 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.02161900 0.38369700 0.88992500 1 Rb Rb1 1 0.61630300 0.97838100 0.61007500 1 Rb Rb2 1 0.97838100 0.61630300 0.11007500 1 Rb Rb3 1 0.38369700 0.02161900 0.38992500 1 Rb Rb4 1 0.19689400 0.67239400 0.64386800 1 Rb Rb5 1 0.32760600 0.80310600 0.85613200 1 Rb Rb6 1 0.80310600 0.32760600 0.35613200 1 Rb Rb7 1 0.67239400 0.19689400 0.14386800 1 Hf Hf8 1 0.92077900 0.41564200 0.58812500 1 Hf Hf9 1 0.58435800 0.07922100 0.91187500 1 Hf Hf10 1 0.07922100 0.58435800 0.41187500 1 Hf Hf11 1 0.41564200 0.92077900 0.08812500 1 Hf Hf12 1 0.76573000 0.23427000 0.75000000 1 Hf Hf13 1 0.23427000 0.76573000 0.25000000 1 S S14 1 0.88450400 0.19508000 0.89425500 1 S S15 1 0.80492000 0.11549600 0.60574500 1 S S16 1 0.11549600 0.80492000 0.10574500 1 S S17 1 0.19508000 0.88450400 0.39425500 1 S S18 1 0.65421300 0.48354400 0.58511900 1 S S19 1 0.51645600 0.34578700 0.91488100 1 S S20 1 0.34578700 0.51645600 0.41488100 1 S S21 1 0.48354400 0.65421300 0.08511900 1 S S22 1 0.07080600 0.10030600 0.63200800 1 S S23 1 0.89969400 0.92919400 0.86799200 1 S S24 1 0.92919400 0.89969400 0.36799200 1 S S25 1 0.10030600 0.07080600 0.13200800 1 S S26 1 0.76062000 0.43107800 0.79330000 1 S S27 1 0.56892200 0.23938000 0.70670000 1 S S28 1 0.23938000 0.56892200 0.20670000 1 S S29 1 0.43107800 0.76062000 0.29330000 1 S S30 1 0.99015200 0.56825200 0.60140200 1 S S31 1 0.43174800 0.00984800 0.89859800 1 S S32 1 0.00984800 0.43174800 0.39859800 1 S S33 1 0.56825200 0.99015200 0.10140200 1 S S34 1 0.85294300 0.80977900 0.83184800 1 S S35 1 0.19022100 0.14705700 0.66815200 1 S S36 1 0.14705700 0.19022100 0.16815200 1 S S37 1 0.80977900 0.85294300 0.33184800 1 S S38 1 0.31050200 0.40470000 0.89039200 1 S S39 1 0.59530000 0.68949800 0.60960800 1 S S40 1 0.68949800 0.59530000 0.10960800 1 S S41 1 0.40470000 0.31050200 0.39039200 1 " 542514,mp-542514,False,0.0,-2.3079173961764705,2001,"# generated using pymatgen data_Ho2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74478575 _cell_length_b 6.74478575 _cell_length_c 16.28275045 _cell_angle_alpha 75.88868931 _cell_angle_beta 75.88868931 _cell_angle_gamma 44.97915155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Te4O11 _chemical_formula_sum 'Ho4 Te8 O22' _cell_volume 505.03203485 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.63091100 0.13038900 0.03703000 1 Ho Ho1 1 0.86961100 0.36908900 0.46297000 1 Ho Ho2 1 0.36908900 0.86961100 0.96297000 1 Ho Ho3 1 0.13038900 0.63091100 0.53703000 1 Te Te4 1 0.58964300 0.15411800 0.37495300 1 Te Te5 1 0.84588200 0.41035700 0.12504700 1 Te Te6 1 0.41035700 0.84588200 0.62504700 1 Te Te7 1 0.15411800 0.58964300 0.87495300 1 Te Te8 1 0.15732800 0.59920400 0.19805800 1 Te Te9 1 0.40079600 0.84267200 0.30194200 1 Te Te10 1 0.84267200 0.40079600 0.80194200 1 Te Te11 1 0.59920400 0.15732800 0.69805800 1 O O12 1 0.68533800 0.80911700 0.37264800 1 O O13 1 0.19088300 0.31466200 0.12735200 1 O O14 1 0.31466200 0.19088300 0.62735200 1 O O15 1 0.80911700 0.68533800 0.87264800 1 O O16 1 0.24628800 0.33787100 0.44810200 1 O O17 1 0.66212900 0.75371200 0.05189800 1 O O18 1 0.75371200 0.66212900 0.55189800 1 O O19 1 0.33787100 0.24628800 0.94810200 1 O O20 1 0.82497400 0.03685400 0.45545000 1 O O21 1 0.96314600 0.17502600 0.04455000 1 O O22 1 0.17502600 0.96314600 0.54455000 1 O O23 1 0.03685400 0.82497400 0.95545000 1 O O24 1 0.44752100 0.60090800 0.40440000 1 O O25 1 0.39909200 0.55247900 0.09560000 1 O O26 1 0.55247900 0.39909200 0.59560000 1 O O27 1 0.60090800 0.44752100 0.90440000 1 O O28 1 0.09090700 0.20688900 0.33326300 1 O O29 1 0.79311100 0.90909300 0.16673700 1 O O30 1 0.90909300 0.79311100 0.66673700 1 O O31 1 0.20688900 0.09090700 0.83326300 1 O O32 1 0.14581600 0.85418400 0.25000000 1 O O33 1 0.85418400 0.14581600 0.75000000 1 " 1195914,mp-1195914,False,0.32888542187500036,-0.8836079758750005,2001,"# generated using pymatgen data_KTe2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.80174000 _cell_length_b 5.43085600 _cell_length_c 16.63221595 _cell_angle_alpha 81.39118919 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTe2O9 _chemical_formula_sum 'K4 Te8 O36' _cell_volume 786.07888747 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10014100 0.51370300 0.78486400 1 K K1 1 0.60014100 0.48629700 0.71513600 1 K K2 1 0.89985900 0.48629700 0.21513600 1 K K3 1 0.39985900 0.51370300 0.28486400 1 Te Te4 1 0.79915400 0.95874700 0.89053700 1 Te Te5 1 0.29915400 0.04125300 0.60946300 1 Te Te6 1 0.20084600 0.04125300 0.10946300 1 Te Te7 1 0.70084600 0.95874700 0.39053700 1 Te Te8 1 0.91719800 0.86363800 0.57286800 1 Te Te9 1 0.41719800 0.13636200 0.92713200 1 Te Te10 1 0.08280200 0.13636200 0.42713200 1 Te Te11 1 0.58280200 0.86363800 0.07286800 1 O O12 1 0.05443100 0.79135600 0.48433400 1 O O13 1 0.55443100 0.20864400 0.01566600 1 O O14 1 0.94556900 0.20864400 0.51566600 1 O O15 1 0.44556900 0.79135600 0.98433400 1 O O16 1 0.60022600 0.09671900 0.85758200 1 O O17 1 0.10022600 0.90328100 0.64241800 1 O O18 1 0.39977400 0.90328100 0.14241800 1 O O19 1 0.89977400 0.09671900 0.35758200 1 O O20 1 0.73729200 0.82251900 0.50321800 1 O O21 1 0.23729200 0.17748100 0.99678200 1 O O22 1 0.26270800 0.17748100 0.49678200 1 O O23 1 0.76270800 0.82251900 0.00321800 1 O O24 1 0.01060800 0.84692600 0.89236800 1 O O25 1 0.51060800 0.15307400 0.60763200 1 O O26 1 0.98939200 0.15307400 0.10763200 1 O O27 1 0.48939200 0.84692600 0.39236800 1 O O28 1 0.88854700 0.54087900 0.63195100 1 O O29 1 0.38854700 0.45912100 0.86804900 1 O O30 1 0.11145300 0.45912100 0.36804900 1 O O31 1 0.61145300 0.54087900 0.13195100 1 O O32 1 0.88518000 0.27433700 0.91319200 1 O O33 1 0.38518000 0.72566300 0.58680800 1 O O34 1 0.11482000 0.72566300 0.08680800 1 O O35 1 0.61482000 0.27433700 0.41319200 1 O O36 1 0.78480100 0.92822500 0.65838100 1 O O37 1 0.28480100 0.07177500 0.84161900 1 O O38 1 0.21519900 0.07177500 0.34161900 1 O O39 1 0.71519900 0.92822500 0.15838100 1 O O40 1 0.89356900 0.11594400 0.78860400 1 O O41 1 0.39356900 0.88405600 0.71139600 1 O O42 1 0.10643100 0.88405600 0.21139600 1 O O43 1 0.60643100 0.11594400 0.28860400 1 O O44 1 0.76194300 0.65574300 0.84719600 1 O O45 1 0.26194300 0.34425700 0.65280400 1 O O46 1 0.23805700 0.34425700 0.15280400 1 O O47 1 0.73805700 0.65574300 0.34719600 1 " 18667,mp-18667,False,0.0,-0.8066673231249997,2001,"# generated using pymatgen data_TbGe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.48937619 _cell_length_b 9.48937619 _cell_length_c 9.48937619 _cell_angle_alpha 153.84710583 _cell_angle_beta 123.86196195 _cell_angle_gamma 62.94696829 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGe2Ir _chemical_formula_sum 'Tb4 Ge8 Ir4' _cell_volume 310.34444802 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.70537800 0.20537800 0.50000000 1 Tb Tb1 1 0.26239100 0.00000000 0.26239100 1 Tb Tb2 1 0.29462200 0.79462200 0.50000000 1 Tb Tb3 1 0.73760900 0.00000000 0.73760900 1 Ge Ge4 1 0.04769600 0.20084900 0.84684700 1 Ge Ge5 1 0.95230400 0.79915100 0.15315300 1 Ge Ge6 1 0.64599900 0.79915100 0.84684700 1 Ge Ge7 1 0.35400100 0.20084900 0.15315300 1 Ge Ge8 1 0.57692700 0.57692700 0.00000000 1 Ge Ge9 1 0.92198100 0.42198100 0.50000000 1 Ge Ge10 1 0.07801900 0.57801900 0.50000000 1 Ge Ge11 1 0.42307300 0.42307300 0.00000000 1 Ir Ir12 1 0.60549100 0.35457100 0.25091900 1 Ir Ir13 1 0.39450900 0.64542900 0.74908100 1 Ir Ir14 1 0.89634800 0.64542900 0.25091900 1 Ir Ir15 1 0.10365200 0.35457100 0.74908100 1 " 542013,mp-542013,False,0.0,-1.3462942615625006,2001,"# generated using pymatgen data_Rb4Zr3Se14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.32666126 _cell_length_b 12.32666126 _cell_length_c 14.57089894 _cell_angle_alpha 69.77397637 _cell_angle_beta 69.77397637 _cell_angle_gamma 41.87514442 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Zr3Se14 _chemical_formula_sum 'Rb8 Zr6 Se28' _cell_volume 1372.88562671 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.02105700 0.37538500 0.89220700 1 Rb Rb1 1 0.62461400 0.97894300 0.60779300 1 Rb Rb2 1 0.97894300 0.62461400 0.10779300 1 Rb Rb3 1 0.37538500 0.02105700 0.39220700 1 Rb Rb4 1 0.18180500 0.68194100 0.64940600 1 Rb Rb5 1 0.31805900 0.81819500 0.85059400 1 Rb Rb6 1 0.81819500 0.31805900 0.35059400 1 Rb Rb7 1 0.68194100 0.18180500 0.14940600 1 Zr Zr8 1 0.92472100 0.41065600 0.58593500 1 Zr Zr9 1 0.58934400 0.07527900 0.91406500 1 Zr Zr10 1 0.07527900 0.58934400 0.41406500 1 Zr Zr11 1 0.41065600 0.92472100 0.08593500 1 Zr Zr12 1 0.76139300 0.23860700 0.75000000 1 Zr Zr13 1 0.23860700 0.76139300 0.25000000 1 Se Se14 1 0.87307400 0.19945400 0.90305500 1 Se Se15 1 0.80054600 0.12692600 0.59694500 1 Se Se16 1 0.12692600 0.80054600 0.09694500 1 Se Se17 1 0.19945400 0.87307400 0.40305500 1 Se Se18 1 0.66092400 0.46874700 0.57850800 1 Se Se19 1 0.53125300 0.33907600 0.92149200 1 Se Se20 1 0.33907600 0.53125300 0.42149200 1 Se Se21 1 0.46874700 0.66092400 0.07850800 1 Se Se22 1 0.07233100 0.09111100 0.63291300 1 Se Se23 1 0.90888900 0.92766900 0.86708700 1 Se Se24 1 0.92766900 0.90888900 0.36708700 1 Se Se25 1 0.09111100 0.07233100 0.13291300 1 Se Se26 1 0.74311400 0.45587100 0.78388300 1 Se Se27 1 0.54412900 0.25688600 0.71611700 1 Se Se28 1 0.25688600 0.54412900 0.21611700 1 Se Se29 1 0.45587100 0.74311400 0.28388300 1 Se Se30 1 0.99325500 0.56803500 0.60425200 1 Se Se31 1 0.43196500 0.00674500 0.89574800 1 Se Se32 1 0.00674500 0.43196500 0.39574800 1 Se Se33 1 0.56803500 0.99325500 0.10425200 1 Se Se34 1 0.84830400 0.80191100 0.83035700 1 Se Se35 1 0.19808900 0.15169600 0.66964300 1 Se Se36 1 0.15169600 0.19808900 0.16964300 1 Se Se37 1 0.80191100 0.84830400 0.33035700 1 Se Se38 1 0.30415300 0.40389500 0.89061600 1 Se Se39 1 0.59610500 0.69584700 0.60938400 1 Se Se40 1 0.69584700 0.59610500 0.10938400 1 Se Se41 1 0.40389500 0.30415300 0.39061600 1 " 542019,mp-542019,False,0.2516302968749997,0.14787928640624948,2001,"# generated using pymatgen data_Np5Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14251062 _cell_length_b 8.14251062 _cell_length_c 8.14251062 _cell_angle_alpha 95.58295889 _cell_angle_beta 95.58295889 _cell_angle_gamma 143.65143751 _symmetry_Int_Tables_number 1 _chemical_formula_structural Np5Ge3 _chemical_formula_sum 'Np10 Ge6' _cell_volume 304.00582747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.75000000 0.25000000 0.50000000 1 Np Np1 1 0.25000000 0.75000000 0.50000000 1 Np Np2 1 0.92788200 0.24330700 0.17118900 1 Np Np3 1 0.24330700 0.07211800 0.31542500 1 Np Np4 1 0.75669300 0.92788200 0.68457500 1 Np Np5 1 0.07211800 0.75669300 0.82881100 1 Np Np6 1 0.74330700 0.42788200 0.17118900 1 Np Np7 1 0.25669300 0.57211800 0.82881100 1 Np Np8 1 0.57211800 0.74330700 0.31542500 1 Np Np9 1 0.42788200 0.25669300 0.68457500 1 Ge Ge10 1 0.75000000 0.75000000 0.00000000 1 Ge Ge11 1 0.25000000 0.25000000 0.00000000 1 Ge Ge12 1 0.82698900 0.67301100 0.50000000 1 Ge Ge13 1 0.67301100 0.17301100 0.84602100 1 Ge Ge14 1 0.32698900 0.82698900 0.15397900 1 Ge Ge15 1 0.17301100 0.32698900 0.50000000 1 " 570489,mp-570489,False,0.02978727264999037,-1.4714247455833338,2001,"# generated using pymatgen data_TaPNCl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.72491100 _cell_length_b 6.90363800 _cell_length_c 15.52502798 _cell_angle_alpha 74.34589986 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaPNCl7 _chemical_formula_sum 'Ta4 P4 N4 Cl28' _cell_volume 1210.05427248 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.91990400 0.02033100 0.38031700 1 Ta Ta1 1 0.58009600 0.02033100 0.88031700 1 Ta Ta2 1 0.41990400 0.97966900 0.11968300 1 Ta Ta3 1 0.08009600 0.97966900 0.61968300 1 P P4 1 0.07046400 0.63063700 0.81769300 1 P P5 1 0.92953600 0.36936300 0.18230700 1 P P6 1 0.57046400 0.36936300 0.68230700 1 P P7 1 0.42953600 0.63063700 0.31769300 1 N N8 1 0.60481700 0.22669500 0.77433200 1 N N9 1 0.10481700 0.77330500 0.72566800 1 N N10 1 0.39518300 0.77330500 0.22566800 1 N N11 1 0.89518300 0.22669500 0.27433200 1 Cl Cl12 1 0.90050800 0.07098200 0.66302500 1 Cl Cl13 1 0.47793900 0.24007800 0.95878100 1 Cl Cl14 1 0.02206100 0.24007800 0.45878100 1 Cl Cl15 1 0.97793900 0.75992200 0.54121900 1 Cl Cl16 1 0.83533000 0.74473100 0.34769000 1 Cl Cl17 1 0.00844100 0.77738100 0.90241600 1 Cl Cl18 1 0.09949200 0.92901800 0.33697500 1 Cl Cl19 1 0.16467000 0.25526900 0.65231000 1 Cl Cl20 1 0.74545500 0.07577900 0.95622300 1 Cl Cl21 1 0.75454500 0.07577900 0.45622300 1 Cl Cl22 1 0.33533000 0.25526900 0.15231000 1 Cl Cl23 1 0.19927000 0.46618100 0.88214100 1 Cl Cl24 1 0.99155900 0.22261900 0.09758400 1 Cl Cl25 1 0.49155900 0.77738100 0.40241600 1 Cl Cl26 1 0.52206100 0.75992200 0.04121900 1 Cl Cl27 1 0.24545500 0.92422100 0.54377700 1 Cl Cl28 1 0.40050800 0.92901800 0.83697500 1 Cl Cl29 1 0.50844100 0.22261900 0.59758400 1 Cl Cl30 1 0.30073000 0.46618100 0.38214100 1 Cl Cl31 1 0.66467000 0.74473100 0.84769000 1 Cl Cl32 1 0.04997300 0.56761600 0.19048800 1 Cl Cl33 1 0.59949200 0.07098200 0.16302500 1 Cl Cl34 1 0.69927000 0.53381900 0.61785900 1 Cl Cl35 1 0.54997300 0.43238400 0.30951200 1 Cl Cl36 1 0.25454500 0.92422100 0.04377700 1 Cl Cl37 1 0.95002700 0.43238400 0.80951200 1 Cl Cl38 1 0.80073000 0.53381900 0.11785900 1 Cl Cl39 1 0.45002700 0.56761600 0.69048800 1 " 542020,mp-542020,False,0.0,-0.8782702923333332,2001,"# generated using pymatgen data_Sc3B2Rh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.52679200 _cell_length_b 9.52679200 _cell_length_c 3.11500400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3B2Rh5 _chemical_formula_sum 'Sc6 B4 Rh10' _cell_volume 282.71703354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82520200 0.32520200 0.00000000 1 Sc Sc1 1 0.32520200 0.17479800 0.00000000 1 Sc Sc2 1 0.67479800 0.82520200 0.00000000 1 Sc Sc3 1 0.17479800 0.67479800 0.00000000 1 Sc Sc4 1 0.00000000 0.00000000 0.00000000 1 Sc Sc5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.62220500 0.12220500 0.00000000 1 B B7 1 0.12220500 0.37779500 0.00000000 1 B B8 1 0.87779500 0.62220500 0.00000000 1 B B9 1 0.37779500 0.87779500 0.00000000 1 Rh Rh10 1 0.07151200 0.22278000 0.50000000 1 Rh Rh11 1 0.22278000 0.92848800 0.50000000 1 Rh Rh12 1 0.77722000 0.07151200 0.50000000 1 Rh Rh13 1 0.92848800 0.77722000 0.50000000 1 Rh Rh14 1 0.42848800 0.72278000 0.50000000 1 Rh Rh15 1 0.57151200 0.27722000 0.50000000 1 Rh Rh16 1 0.72278000 0.57151200 0.50000000 1 Rh Rh17 1 0.27722000 0.42848800 0.50000000 1 Rh Rh18 1 0.50000000 0.00000000 0.50000000 1 Rh Rh19 1 0.00000000 0.50000000 0.50000000 1 " 510001,mp-510001,False,0.0,-0.746200660641025,2001,"# generated using pymatgen data_Ca2Ni7P4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.68983100 _cell_length_b 9.19422600 _cell_length_c 10.35583400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Ni7P4 _chemical_formula_sum 'Ca4 Ni14 P8' _cell_volume 351.32311947 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.06060700 0.39459700 1 Ca Ca1 1 0.50000000 0.93939300 0.89459700 1 Ca Ca2 1 0.00000000 0.43765100 0.17861100 1 Ca Ca3 1 0.50000000 0.56234900 0.67861100 1 Ni Ni4 1 0.00000000 0.05939300 0.70037600 1 Ni Ni5 1 0.50000000 0.94060700 0.20037600 1 Ni Ni6 1 0.00000000 0.72857600 0.50841700 1 Ni Ni7 1 0.50000000 0.27142400 0.00841700 1 Ni Ni8 1 0.00000000 0.09535200 0.09568100 1 Ni Ni9 1 0.50000000 0.90464800 0.59568100 1 Ni Ni10 1 0.00000000 0.74815400 0.27329000 1 Ni Ni11 1 0.50000000 0.25184600 0.77329000 1 Ni Ni12 1 0.00000000 0.30472800 0.60041700 1 Ni Ni13 1 0.50000000 0.69527200 0.10041700 1 Ni Ni14 1 0.00000000 0.68394900 0.91358000 1 Ni Ni15 1 0.50000000 0.31605100 0.41358000 1 Ni Ni16 1 0.00000000 0.41528000 0.87321600 1 Ni Ni17 1 0.50000000 0.58472000 0.37321600 1 P P18 1 0.00000000 0.18069700 0.89163100 1 P P19 1 0.50000000 0.81930300 0.39163100 1 P P20 1 0.00000000 0.84350500 0.08326800 1 P P21 1 0.50000000 0.15649500 0.58326800 1 P P22 1 0.00000000 0.81240500 0.71191900 1 P P23 1 0.50000000 0.18759500 0.21191900 1 P P24 1 0.00000000 0.47864400 0.45909500 1 P P25 1 0.50000000 0.52135600 0.95909500 1 " 505825,mp-505825,False,0.0,-0.05903332517241324,2001,"# generated using pymatgen data_Cs2PtC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75722019 _cell_length_b 5.75722019 _cell_length_c 5.25844300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000224 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PtC2 _chemical_formula_sum 'Cs2 Pt1 C2' _cell_volume 150.94317218 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.33333300 0.66666700 0.26935500 1 Cs Cs1 1 0.66666700 0.33333300 0.73064500 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.37868200 1 C C4 1 0.00000000 0.00000000 0.62131800 1 " 505824,mp-505824,False,0.06515691072413787,0.04455018082758642,2001,"# generated using pymatgen data_Cs2PdC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73726454 _cell_length_b 5.73726454 _cell_length_c 5.31723900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000627 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PdC2 _chemical_formula_sum 'Cs2 Pd1 C2' _cell_volume 151.57463700 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.33333300 0.66666700 0.27340300 1 Cs Cs1 1 0.66666700 0.33333300 0.72659700 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.61968800 1 C C4 1 0.00000000 0.00000000 0.38031200 1 " 22331,mp-22331,False,0.0,-0.6288817211111114,2001,"# generated using pymatgen data_NdTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.13658800 _cell_length_b 4.13658800 _cell_length_c 7.92393300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdTiGe _chemical_formula_sum 'Nd2 Ti2 Ge2' _cell_volume 135.58927241 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.34670200 1 Nd Nd1 1 0.50000000 0.00000000 0.65329800 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.22657200 1 Ge Ge5 1 0.00000000 0.50000000 0.77342800 1 " 505820,mp-505820,False,0.0,-0.520934839652778,2001,"# generated using pymatgen data_NiPS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53621900 _cell_length_b 5.53621900 _cell_length_c 5.53621900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiPS _chemical_formula_sum 'Ni4 P4 S4' _cell_volume 169.68356673 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00529500 0.00529500 0.00529500 1 Ni Ni1 1 0.49470500 0.99470500 0.50529500 1 Ni Ni2 1 0.50529500 0.49470500 0.99470500 1 Ni Ni3 1 0.99470500 0.50529500 0.49470500 1 P P4 1 0.61269500 0.61269500 0.61269500 1 P P5 1 0.88730500 0.38730500 0.11269500 1 P P6 1 0.11269500 0.88730500 0.38730500 1 P P7 1 0.38730500 0.11269500 0.88730500 1 S S8 1 0.38796500 0.38796500 0.38796500 1 S S9 1 0.11203500 0.61203500 0.88796500 1 S S10 1 0.88796500 0.11203500 0.61203500 1 S S11 1 0.61203500 0.88796500 0.11203500 1 " 542021,mp-542021,False,0.04498017962500356,-0.6789291108333331,2001,"# generated using pymatgen data_Sc2CrB2Rh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38279100 _cell_length_b 9.38279100 _cell_length_c 3.07598600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CrB2Rh5 _chemical_formula_sum 'Sc4 Cr2 B4 Rh10' _cell_volume 270.79986262 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82412000 0.32412000 0.00000000 1 Sc Sc1 1 0.32412000 0.17588000 0.00000000 1 Sc Sc2 1 0.67588000 0.82412000 0.00000000 1 Sc Sc3 1 0.17588000 0.67588000 0.00000000 1 Cr Cr4 1 0.00000000 0.00000000 0.00000000 1 Cr Cr5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.62265900 0.12265900 0.00000000 1 B B7 1 0.12265900 0.37734100 0.00000000 1 B B8 1 0.87734100 0.62265900 0.00000000 1 B B9 1 0.37734100 0.87734100 0.00000000 1 Rh Rh10 1 0.07067100 0.21859300 0.50000000 1 Rh Rh11 1 0.21859300 0.92932900 0.50000000 1 Rh Rh12 1 0.78140700 0.07067100 0.50000000 1 Rh Rh13 1 0.92932900 0.78140700 0.50000000 1 Rh Rh14 1 0.42932900 0.71859300 0.50000000 1 Rh Rh15 1 0.57067100 0.28140700 0.50000000 1 Rh Rh16 1 0.71859300 0.57067100 0.50000000 1 Rh Rh17 1 0.28140700 0.42932900 0.50000000 1 Rh Rh18 1 0.50000000 0.00000000 0.50000000 1 Rh Rh19 1 0.00000000 0.50000000 0.50000000 1 " 505819,mp-505819,False,0.04728097000000009,-1.3582517061666664,2001,"# generated using pymatgen data_TlFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40263203 _cell_length_b 5.54573300 _cell_length_c 7.92921104 _cell_angle_alpha 90.00021176 _cell_angle_beta 90.01210026 _cell_angle_gamma 89.99902657 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlFeO3 _chemical_formula_sum 'Tl4 Fe4 O12' _cell_volume 237.57148540 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.98236100 0.04984200 0.25000800 1 Tl Tl1 1 0.48236800 0.45015000 0.74997400 1 Tl Tl2 1 0.51762700 0.54985300 0.25002600 1 Tl Tl3 1 0.01763900 0.95015900 0.74999300 1 Fe Fe4 1 0.99999900 0.49999600 0.99999800 1 Fe Fe5 1 0.50001000 0.99998800 0.50000400 1 Fe Fe6 1 0.50000300 0.00000600 0.99999800 1 Fe Fe7 1 0.00000200 0.49999800 0.49999500 1 O O8 1 0.11212400 0.44689000 0.24994000 1 O O9 1 0.61212000 0.05310200 0.74992000 1 O O10 1 0.38787800 0.94689800 0.25008100 1 O O11 1 0.88787200 0.55311200 0.75006000 1 O O12 1 0.69734900 0.29979300 0.06058700 1 O O13 1 0.19728600 0.20019700 0.93939800 1 O O14 1 0.80266200 0.79979200 0.43941300 1 O O15 1 0.30271800 0.70019000 0.56061100 1 O O16 1 0.30264900 0.70021000 0.93941400 1 O O17 1 0.80271300 0.79980400 0.06060300 1 O O18 1 0.19733700 0.20020700 0.56058800 1 O O19 1 0.69728100 0.29981200 0.43939000 1 " 505818,mp-505818,False,0.07097414063636442,-3.246676294090909,2001,"# generated using pymatgen data_Eu2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83196300 _cell_length_b 6.72051500 _cell_length_c 12.92754733 _cell_angle_alpha 71.40072281 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Si2O7 _chemical_formula_sum 'Eu8 Si8 O28' _cell_volume 562.55924996 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.89510200 0.46816100 0.36272500 1 Eu Eu1 1 0.39510200 0.53183900 0.13727500 1 Eu Eu2 1 0.10489800 0.53183900 0.63727500 1 Eu Eu3 1 0.60489800 0.46816100 0.86272500 1 Eu Eu4 1 0.66990800 0.15641400 0.65271100 1 Eu Eu5 1 0.16990800 0.84358600 0.84728900 1 Eu Eu6 1 0.33009200 0.84358600 0.34728900 1 Eu Eu7 1 0.83009200 0.15641400 0.15271100 1 Si Si8 1 0.82934200 0.89547200 0.41401800 1 Si Si9 1 0.32934200 0.10452800 0.08598200 1 Si Si10 1 0.17065800 0.10452800 0.58598200 1 Si Si11 1 0.67065800 0.89547200 0.91401800 1 Si Si12 1 0.58237100 0.70941800 0.60873100 1 Si Si13 1 0.08237100 0.29058200 0.89126900 1 Si Si14 1 0.41762900 0.29058200 0.39126900 1 Si Si15 1 0.91762900 0.70941800 0.10873100 1 O O16 1 0.71853900 0.90303800 0.52774100 1 O O17 1 0.21853900 0.09696200 0.97225900 1 O O18 1 0.28146100 0.09696200 0.47225900 1 O O19 1 0.78146100 0.90303800 0.02774100 1 O O20 1 0.01231300 0.72678700 0.44890100 1 O O21 1 0.51231300 0.27321300 0.05109900 1 O O22 1 0.98768700 0.27321300 0.55109900 1 O O23 1 0.48768700 0.72678700 0.94890100 1 O O24 1 0.72167700 0.50409300 0.66614000 1 O O25 1 0.22167700 0.49590700 0.83386000 1 O O26 1 0.27832300 0.49590700 0.33386000 1 O O27 1 0.77832300 0.50409300 0.16614000 1 O O28 1 0.51508700 0.79863800 0.70748700 1 O O29 1 0.01508700 0.20136200 0.79251300 1 O O30 1 0.48491300 0.20136200 0.29251300 1 O O31 1 0.98491300 0.79863800 0.20748700 1 O O32 1 0.90656200 0.12592600 0.34111000 1 O O33 1 0.40656200 0.87407400 0.15889000 1 O O34 1 0.09343800 0.87407400 0.65889000 1 O O35 1 0.59343800 0.12592600 0.84111000 1 O O36 1 0.67594000 0.79396500 0.34708500 1 O O37 1 0.17594000 0.20603500 0.15291500 1 O O38 1 0.32406000 0.20603500 0.65291500 1 O O39 1 0.82406000 0.79396500 0.84708500 1 O O40 1 0.39707100 0.65975700 0.54202200 1 O O41 1 0.89707100 0.34024300 0.95797800 1 O O42 1 0.60292900 0.34024300 0.45797800 1 O O43 1 0.10292900 0.65975700 0.04202200 1 " 542022,mp-542022,False,0.12484540074999906,-0.602831073626436,2001,"# generated using pymatgen data_Sc2MnB2Rh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.40727900 _cell_length_b 9.40727900 _cell_length_c 3.06533600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2MnB2Rh5 _chemical_formula_sum 'Sc4 Mn2 B4 Rh10' _cell_volume 271.27272789 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82403200 0.32403200 0.00000000 1 Sc Sc1 1 0.32403200 0.17596800 0.00000000 1 Sc Sc2 1 0.67596800 0.82403200 0.00000000 1 Sc Sc3 1 0.17596800 0.67596800 0.00000000 1 Mn Mn4 1 0.00000000 0.00000000 0.00000000 1 Mn Mn5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.62447700 0.12447700 0.00000000 1 B B7 1 0.12447700 0.37552300 0.00000000 1 B B8 1 0.87552300 0.62447700 0.00000000 1 B B9 1 0.37552300 0.87552300 0.00000000 1 Rh Rh10 1 0.07052900 0.21835700 0.50000000 1 Rh Rh11 1 0.21835700 0.92947100 0.50000000 1 Rh Rh12 1 0.78164300 0.07052900 0.50000000 1 Rh Rh13 1 0.92947100 0.78164300 0.50000000 1 Rh Rh14 1 0.42947100 0.71835700 0.50000000 1 Rh Rh15 1 0.57052900 0.28164300 0.50000000 1 Rh Rh16 1 0.71835700 0.57052900 0.50000000 1 Rh Rh17 1 0.28164300 0.42947100 0.50000000 1 Rh Rh18 1 0.50000000 0.00000000 0.50000000 1 Rh Rh19 1 0.00000000 0.50000000 0.50000000 1 " 18938,mp-18938,False,0.0,-1.6615444816666678,2001,"# generated using pymatgen data_Tl2MoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36250010 _cell_length_b 6.36250010 _cell_length_c 8.26605695 _cell_angle_alpha 89.22146568 _cell_angle_beta 89.22146568 _cell_angle_gamma 63.11500521 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2MoO4 _chemical_formula_sum 'Tl4 Mo2 O8' _cell_volume 298.41642675 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.66777400 0.65084500 0.18843700 1 Tl Tl1 1 0.34915500 0.33222600 0.81156300 1 Tl Tl2 1 0.96228600 0.03771400 0.50000000 1 Tl Tl3 1 0.99058200 0.00941800 0.00000000 1 Mo Mo4 1 0.31573500 0.36504300 0.30417600 1 Mo Mo5 1 0.63495700 0.68426500 0.69582400 1 O O6 1 0.59662000 0.23852800 0.19926100 1 O O7 1 0.76147200 0.40338000 0.80073900 1 O O8 1 0.10986400 0.28596300 0.20576300 1 O O9 1 0.71403700 0.89013600 0.79423700 1 O O10 1 0.20745800 0.68012100 0.29308300 1 O O11 1 0.31987900 0.79254200 0.70691700 1 O O12 1 0.74002700 0.64044600 0.49038000 1 O O13 1 0.35955400 0.25997300 0.50962000 1 " 18647,mp-18647,False,0.0,-3.350789701230468,2001,"# generated using pymatgen data_Nd3Ti3(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94610800 _cell_length_b 9.93311800 _cell_length_c 13.61287806 _cell_angle_alpha 68.94562437 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Ti3(SeO4)2 _chemical_formula_sum 'Nd6 Ti6 Se4 O16' _cell_volume 497.96384994 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.25000000 0.83093100 0.58502400 1 Nd Nd1 1 0.75000000 0.16906900 0.41497600 1 Nd Nd2 1 0.25000000 0.67940500 0.91132800 1 Nd Nd3 1 0.75000000 0.32059500 0.08867200 1 Nd Nd4 1 0.75000000 0.38802700 0.66218900 1 Nd Nd5 1 0.25000000 0.61197300 0.33781100 1 Ti Ti6 1 0.25000000 0.95583300 0.08808900 1 Ti Ti7 1 0.25000000 0.04639600 0.26819100 1 Ti Ti8 1 0.75000000 0.71301800 0.10076200 1 Ti Ti9 1 0.25000000 0.28698200 0.89923800 1 Ti Ti10 1 0.75000000 0.04416700 0.91191100 1 Ti Ti11 1 0.75000000 0.95360400 0.73180900 1 Se Se12 1 0.75000000 0.67853000 0.48312100 1 Se Se13 1 0.75000000 0.63786800 0.75244200 1 Se Se14 1 0.25000000 0.36213200 0.24755800 1 Se Se15 1 0.25000000 0.32147000 0.51687900 1 O O16 1 0.75000000 0.12448600 0.75321500 1 O O17 1 0.25000000 0.87551400 0.24678500 1 O O18 1 0.25000000 0.36436400 0.75781200 1 O O19 1 0.75000000 0.63563600 0.24218800 1 O O20 1 0.25000000 0.41694000 0.96994700 1 O O21 1 0.75000000 0.58306000 0.03005300 1 O O22 1 0.75000000 0.97515900 0.58567300 1 O O23 1 0.25000000 0.02484100 0.41432700 1 O O24 1 0.75000000 0.24662100 0.92793100 1 O O25 1 0.25000000 0.75337900 0.07206900 1 O O26 1 0.75000000 0.09581100 0.26156700 1 O O27 1 0.75000000 0.92702500 0.07341800 1 O O28 1 0.75000000 0.85991200 0.89171600 1 O O29 1 0.25000000 0.14008800 0.10828400 1 O O30 1 0.25000000 0.90418900 0.73843300 1 O O31 1 0.25000000 0.07297500 0.92658200 1 " 1102197,mp-1102197,False,0.04140447541666603,-1.3117406942124639,2001,"# generated using pymatgen data_CsSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50426415 _cell_length_b 8.50426415 _cell_length_c 8.50426415 _cell_angle_alpha 138.97452312 _cell_angle_beta 138.97452312 _cell_angle_gamma 59.41370122 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSeO4 _chemical_formula_sum 'Cs2 Se2 O8' _cell_volume 262.38746848 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.25000000 0.50000000 1 Cs Cs1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.25000000 0.75000000 0.50000000 1 Se Se3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.08152000 0.81370900 0.26781000 1 O O5 1 0.54589900 0.81370900 0.73219000 1 O O6 1 0.56370900 0.33152000 0.76781000 1 O O7 1 0.56370900 0.79589900 0.23219000 1 O O8 1 0.66848000 0.43629100 0.23219000 1 O O9 1 0.20410100 0.43629100 0.76781000 1 O O10 1 0.18629100 0.91848000 0.73219000 1 O O11 1 0.18629100 0.45410100 0.26781000 1 " 1193645,mp-1193645,False,0.34443237357142564,-1.6385681676190487,2001,"# generated using pymatgen data_LiReO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.99020700 _cell_length_b 6.16825500 _cell_length_c 6.85841706 _cell_angle_alpha 78.04995932 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiReO5 _chemical_formula_sum 'Li4 Re4 O20' _cell_volume 454.85900422 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.31438300 0.23413900 0.87876700 1 Li Li1 1 0.81438300 0.26586100 0.12123300 1 Li Li2 1 0.68561700 0.76586100 0.12123300 1 Li Li3 1 0.18561700 0.73413900 0.87876700 1 Re Re4 1 0.39459200 0.49292400 0.24009500 1 Re Re5 1 0.89459200 0.00707600 0.75990500 1 Re Re6 1 0.60540800 0.50707600 0.75990500 1 Re Re7 1 0.10540800 0.99292400 0.24009500 1 O O8 1 0.29892900 0.96806000 0.71872300 1 O O9 1 0.79892900 0.53194000 0.28127700 1 O O10 1 0.70107100 0.03194000 0.28127700 1 O O11 1 0.20107100 0.46806000 0.71872300 1 O O12 1 0.28168000 0.49267000 0.05153700 1 O O13 1 0.78168000 0.00733000 0.94846300 1 O O14 1 0.71832000 0.50733000 0.94846300 1 O O15 1 0.21832000 0.99267000 0.05153700 1 O O16 1 0.32948200 0.58593800 0.44076600 1 O O17 1 0.82948200 0.91406200 0.55923400 1 O O18 1 0.67051800 0.41406200 0.55923400 1 O O19 1 0.17051800 0.08593800 0.44076600 1 O O20 1 0.48546600 0.32624100 0.85430200 1 O O21 1 0.98546600 0.17375900 0.14569800 1 O O22 1 0.51453400 0.67375900 0.14569800 1 O O23 1 0.01453400 0.82624100 0.85430200 1 O O24 1 0.45164900 0.22785900 0.31907600 1 O O25 1 0.95164900 0.27214100 0.68092400 1 O O26 1 0.54835100 0.77214100 0.68092400 1 O O27 1 0.04835100 0.72785900 0.31907600 1 " 570351,mp-570351,False,0.0,-0.27268565426724106,2001,"# generated using pymatgen data_Na2Sn3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.82414959 _cell_length_b 9.82414959 _cell_length_c 7.60651400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999726 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Sn3Au _chemical_formula_sum 'Na8 Sn12 Au4' _cell_volume 635.77909872 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.53200100 0.06400100 0.25000000 1 Na Na1 1 0.06400100 0.53200100 0.75000000 1 Na Na2 1 0.46799900 0.53200100 0.75000000 1 Na Na3 1 0.53200100 0.46799900 0.25000000 1 Na Na4 1 0.46799900 0.93599900 0.75000000 1 Na Na5 1 0.93599900 0.46799900 0.25000000 1 Na Na6 1 0.00000000 0.00000000 0.75000000 1 Na Na7 1 0.00000000 0.00000000 0.25000000 1 Sn Sn8 1 0.17113700 0.82886300 0.05257100 1 Sn Sn9 1 0.82886300 0.65772600 0.55257100 1 Sn Sn10 1 0.34227400 0.17113700 0.55257100 1 Sn Sn11 1 0.82886300 0.17113700 0.94742900 1 Sn Sn12 1 0.82886300 0.65772600 0.94742900 1 Sn Sn13 1 0.82886300 0.17113700 0.55257100 1 Sn Sn14 1 0.34227400 0.17113700 0.94742900 1 Sn Sn15 1 0.65772600 0.82886300 0.05257100 1 Sn Sn16 1 0.65772600 0.82886300 0.44742900 1 Sn Sn17 1 0.17113700 0.34227400 0.44742900 1 Sn Sn18 1 0.17113700 0.82886300 0.44742900 1 Sn Sn19 1 0.17113700 0.34227400 0.05257100 1 Au Au20 1 0.33333300 0.66666700 0.45813400 1 Au Au21 1 0.66666700 0.33333300 0.54186600 1 Au Au22 1 0.66666700 0.33333300 0.95813400 1 Au Au23 1 0.33333300 0.66666700 0.04186600 1 " 542996,mp-542996,False,0.0,-0.4456947427586211,2001,"# generated using pymatgen data_Ta6Fe16Si7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92545504 _cell_length_b 7.92545504 _cell_length_c 7.92545504 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta6Fe16Si7 _chemical_formula_sum 'Ta6 Fe16 Si7' _cell_volume 352.01212375 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.20359300 0.79640700 0.20359300 1 Ta Ta1 1 0.20359300 0.79640700 0.79640700 1 Ta Ta2 1 0.79640700 0.20359300 0.20359300 1 Ta Ta3 1 0.79640700 0.79640700 0.20359300 1 Ta Ta4 1 0.20359300 0.20359300 0.79640700 1 Ta Ta5 1 0.79640700 0.20359300 0.79640700 1 Fe Fe6 1 0.17324100 0.17324100 0.17324100 1 Fe Fe7 1 0.51972200 0.82675900 0.82675900 1 Fe Fe8 1 0.82675900 0.51972200 0.82675900 1 Fe Fe9 1 0.82675900 0.82675900 0.51972200 1 Fe Fe10 1 0.17324100 0.48027800 0.17324100 1 Fe Fe11 1 0.17324100 0.17324100 0.48027800 1 Fe Fe12 1 0.48027800 0.17324100 0.17324100 1 Fe Fe13 1 0.82675900 0.82675900 0.82675900 1 Fe Fe14 1 0.38025100 0.38025100 0.38025100 1 Fe Fe15 1 0.14075400 0.61974900 0.61974900 1 Fe Fe16 1 0.61974900 0.14075400 0.61974900 1 Fe Fe17 1 0.61974900 0.61974900 0.14075400 1 Fe Fe18 1 0.38025100 0.85924600 0.38025100 1 Fe Fe19 1 0.38025100 0.38025100 0.85924600 1 Fe Fe20 1 0.85924600 0.38025100 0.38025100 1 Fe Fe21 1 0.61974900 0.61974900 0.61974900 1 Si Si22 1 0.50000000 0.50000000 0.50000000 1 Si Si23 1 0.00000000 0.50000000 0.00000000 1 Si Si24 1 0.50000000 0.00000000 0.00000000 1 Si Si25 1 0.00000000 0.50000000 0.50000000 1 Si Si26 1 0.50000000 0.00000000 0.50000000 1 Si Si27 1 0.00000000 0.00000000 0.50000000 1 Si Si28 1 0.50000000 0.50000000 0.00000000 1 " 1195670,mp-1195670,False,0.0192739315909094,-0.806283331439394,2001,"# generated using pymatgen data_Ce8GaPd24 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.45295700 _cell_length_b 8.45295700 _cell_length_c 8.45295700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce8GaPd24 _chemical_formula_sum 'Ce8 Ga1 Pd24' _cell_volume 603.98475826 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25090100 0.25090100 0.74909900 1 Ce Ce1 1 0.25090100 0.74909900 0.25090100 1 Ce Ce2 1 0.74909900 0.25090100 0.25090100 1 Ce Ce3 1 0.74909900 0.74909900 0.74909900 1 Ce Ce4 1 0.74909900 0.74909900 0.25090100 1 Ce Ce5 1 0.74909900 0.25090100 0.74909900 1 Ce Ce6 1 0.25090100 0.74909900 0.74909900 1 Ce Ce7 1 0.25090100 0.25090100 0.25090100 1 Ga Ga8 1 0.00000000 0.00000000 0.00000000 1 Pd Pd9 1 0.50000000 0.50000000 0.74586500 1 Pd Pd10 1 0.50000000 0.25413500 0.50000000 1 Pd Pd11 1 0.25413500 0.50000000 0.50000000 1 Pd Pd12 1 0.50000000 0.50000000 0.25413500 1 Pd Pd13 1 0.50000000 0.74586500 0.50000000 1 Pd Pd14 1 0.74586500 0.50000000 0.50000000 1 Pd Pd15 1 0.00000000 0.00000000 0.70720600 1 Pd Pd16 1 0.00000000 0.29279400 0.00000000 1 Pd Pd17 1 0.29279400 0.00000000 0.00000000 1 Pd Pd18 1 0.00000000 0.00000000 0.29279400 1 Pd Pd19 1 0.00000000 0.70720600 0.00000000 1 Pd Pd20 1 0.70720600 0.00000000 0.00000000 1 Pd Pd21 1 0.00000000 0.50000000 0.74002400 1 Pd Pd22 1 0.50000000 0.25997600 0.00000000 1 Pd Pd23 1 0.25997600 0.00000000 0.50000000 1 Pd Pd24 1 0.00000000 0.25997600 0.50000000 1 Pd Pd25 1 0.50000000 0.00000000 0.74002400 1 Pd Pd26 1 0.25997600 0.50000000 0.00000000 1 Pd Pd27 1 0.00000000 0.50000000 0.25997600 1 Pd Pd28 1 0.50000000 0.74002400 0.00000000 1 Pd Pd29 1 0.00000000 0.74002400 0.50000000 1 Pd Pd30 1 0.50000000 0.00000000 0.25997600 1 Pd Pd31 1 0.74002400 0.00000000 0.50000000 1 Pd Pd32 1 0.74002400 0.50000000 0.00000000 1 " 18865,mp-18865,False,0.05987090993055322,-1.5734173098888888,2001,"# generated using pymatgen data_K3(FeO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.35067869 _cell_length_b 9.10392287 _cell_length_c 6.53552710 _cell_angle_alpha 81.07671824 _cell_angle_beta 60.33142784 _cell_angle_gamma 38.59185392 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3(FeO2)2 _chemical_formula_sum 'K6 Fe4 O8' _cell_volume 301.73108089 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.60882200 0.60882200 0.39117800 1 K K1 1 0.25000000 0.25000000 0.25000000 1 K K2 1 0.64117800 0.64117800 0.85882200 1 K K3 1 0.85882200 0.85882200 0.64117800 1 K K4 1 0.00000000 0.00000000 0.00000000 1 K K5 1 0.39117800 0.39117800 0.60882200 1 Fe Fe6 1 0.05807600 0.05807600 0.44192400 1 Fe Fe7 1 0.80807600 0.80807600 0.19192400 1 Fe Fe8 1 0.19192400 0.19192400 0.80807600 1 Fe Fe9 1 0.44192400 0.44192400 0.05807600 1 O O10 1 0.12500000 0.62500000 0.12500000 1 O O11 1 0.68197000 0.31803000 0.68197000 1 O O12 1 0.93197000 0.56803000 0.93197000 1 O O13 1 0.56803000 0.93197000 0.56803000 1 O O14 1 0.31803000 0.68197000 0.31803000 1 O O15 1 0.62500000 0.12500000 0.12500000 1 O O16 1 0.12500000 0.12500000 0.62500000 1 O O17 1 0.12500000 0.12500000 0.12500000 1 " 568778,mp-568778,False,0.0,-0.61217978,2001,"# generated using pymatgen data_CuTeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.30860091 _cell_length_b 11.90106037 _cell_length_c 11.73384535 _cell_angle_alpha 87.26066557 _cell_angle_beta 46.79488144 _cell_angle_gamma 45.94445298 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuTeBr _chemical_formula_sum 'Cu8 Te8 Br8' _cell_volume 687.03197051 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.50000000 0.50000000 0.50000000 1 Cu Cu2 1 0.86420900 0.13579100 0.86420900 1 Cu Cu3 1 0.11420900 0.38579100 0.11420900 1 Cu Cu4 1 0.75000000 0.75000000 0.75000000 1 Cu Cu5 1 0.13579100 0.86420900 0.13579100 1 Cu Cu6 1 0.25000000 0.25000000 0.25000000 1 Cu Cu7 1 0.38579100 0.11420900 0.38579100 1 Te Te8 1 0.73930900 0.65625000 0.14677100 1 Te Te9 1 0.45767000 0.14677100 0.65625000 1 Te Te10 1 0.10322900 0.79233000 0.51069100 1 Te Te11 1 0.14677100 0.45767000 0.73930900 1 Te Te12 1 0.51069100 0.59375000 0.10322900 1 Te Te13 1 0.79233000 0.10322900 0.59375000 1 Te Te14 1 0.65625000 0.73930900 0.45767000 1 Te Te15 1 0.59375000 0.51069100 0.79233000 1 Br Br16 1 0.88123300 0.24789100 0.25116300 1 Br Br17 1 0.61971400 0.25116300 0.24789100 1 Br Br18 1 0.24789100 0.88123300 0.61971400 1 Br Br19 1 0.63028600 0.99883700 0.00210900 1 Br Br20 1 0.99883700 0.63028600 0.36876700 1 Br Br21 1 0.25116300 0.61971400 0.88123300 1 Br Br22 1 0.00210900 0.36876700 0.63028600 1 Br Br23 1 0.36876700 0.00210900 0.99883700 1 " 568714,mp-568714,False,1.16658902,1.16658902,2001,"# generated using pymatgen data_Bi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18860399 _cell_length_b 6.18860399 _cell_length_c 6.18860399 _cell_angle_alpha 93.06308271 _cell_angle_beta 93.06308271 _cell_angle_gamma 153.26912924 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi _chemical_formula_sum Bi1 _cell_volume 103.72248765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.00000000 0.00000000 1 " 1193256,mp-1193256,False,0.055233834583330754,-1.4050312787931023,2001,"# generated using pymatgen data_NaC2NO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39871100 _cell_length_b 3.58790700 _cell_length_c 21.61576118 _cell_angle_alpha 83.69889773 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaC2NO3 _chemical_formula_sum 'Na4 C8 N4 O12' _cell_volume 416.16944665 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.20100700 0.69091100 0.29769400 1 Na Na1 1 0.70100700 0.30908900 0.20230600 1 Na Na2 1 0.79899300 0.30908900 0.70230600 1 Na Na3 1 0.29899300 0.69091100 0.79769400 1 C C4 1 0.00287400 0.23924700 0.07641700 1 C C5 1 0.50287400 0.76075300 0.42358300 1 C C6 1 0.99712600 0.76075300 0.92358300 1 C C7 1 0.49712600 0.23924700 0.57641700 1 C C8 1 0.20926300 0.88618500 0.16066200 1 C C9 1 0.70926300 0.11381500 0.33933800 1 C C10 1 0.79073700 0.11381500 0.83933800 1 C C11 1 0.29073700 0.88618500 0.66066200 1 N N12 1 0.18823000 0.08403900 0.09916700 1 N N13 1 0.68823000 0.91596100 0.40083300 1 N N14 1 0.81177000 0.91596100 0.90083300 1 N N15 1 0.31177000 0.08403900 0.59916700 1 O O16 1 0.83255800 0.40188400 0.05238800 1 O O17 1 0.33255800 0.59811600 0.44761200 1 O O18 1 0.16744200 0.59811600 0.94761200 1 O O19 1 0.66744200 0.40188400 0.55238800 1 O O20 1 0.42563400 0.81382500 0.17999400 1 O O21 1 0.92563400 0.18617500 0.32000600 1 O O22 1 0.57436600 0.18617500 0.82000600 1 O O23 1 0.07436600 0.81382500 0.67999400 1 O O24 1 0.00958100 0.80632800 0.19054900 1 O O25 1 0.50958100 0.19367200 0.30945100 1 O O26 1 0.99041900 0.19367200 0.80945100 1 O O27 1 0.49041900 0.80632800 0.69054900 1 " 569396,mp-569396,False,0.0,-0.4264531880952381,2001,"# generated using pymatgen data_BaLi2(MgGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16271713 _cell_length_b 9.16271713 _cell_length_c 9.16271733 _cell_angle_alpha 29.21281281 _cell_angle_beta 29.21281281 _cell_angle_gamma 29.21281746 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi2(MgGe)2 _chemical_formula_sum 'Ba1 Li2 Mg2 Ge2' _cell_volume 162.11994288 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.57024400 0.57024400 0.57024400 1 Li Li2 1 0.42975600 0.42975600 0.42975600 1 Mg Mg3 1 0.13581600 0.13581600 0.13581600 1 Mg Mg4 1 0.86418400 0.86418400 0.86418400 1 Ge Ge5 1 0.75694000 0.75694000 0.75694000 1 Ge Ge6 1 0.24306000 0.24306000 0.24306000 1 " 1193565,mp-1193565,False,0.9590290613392858,-0.48797494892857124,2001,"# generated using pymatgen data_ZnAsNO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71586800 _cell_length_b 9.10470800 _cell_length_c 9.29526883 _cell_angle_alpha 89.75666413 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAsNO4 _chemical_formula_sum 'Zn4 As4 N4 O16' _cell_volume 483.73359579 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.46994400 0.67825800 0.90009300 1 Zn Zn1 1 0.96994400 0.32174200 0.09990700 1 Zn Zn2 1 0.42310800 0.17763100 0.58161400 1 Zn Zn3 1 0.92310800 0.82236900 0.41838600 1 As As4 1 0.46590700 0.30684600 0.90753200 1 As As5 1 0.96590700 0.69315400 0.09246800 1 As As6 1 0.42987800 0.80563100 0.56472000 1 As As7 1 0.92987800 0.19436900 0.43528000 1 N N8 1 0.93861500 0.99622100 0.80998300 1 N N9 1 0.43861500 0.00377900 0.19001700 1 N N10 1 0.46593400 0.49302200 0.31715300 1 N N11 1 0.96593400 0.50697800 0.68284700 1 O O12 1 0.20692600 0.71704900 0.47566900 1 O O13 1 0.70692600 0.28295100 0.52433100 1 O O14 1 0.68510700 0.71402300 0.52531900 1 O O15 1 0.18510700 0.28597700 0.47468100 1 O O16 1 0.30173100 0.28844000 0.06220400 1 O O17 1 0.80173100 0.71156000 0.93779600 1 O O18 1 0.42400100 0.47758000 0.83118300 1 O O19 1 0.92400100 0.52242000 0.16881700 1 O O20 1 0.75761100 0.27666300 0.94060000 1 O O21 1 0.25761100 0.72333700 0.05940000 1 O O22 1 0.45515600 0.98100100 0.49378700 1 O O23 1 0.95515600 0.01899900 0.50621300 1 O O24 1 0.37334800 0.81073000 0.74539100 1 O O25 1 0.87334800 0.18927000 0.25460900 1 O O26 1 0.37403500 0.17561800 0.78706600 1 O O27 1 0.87403500 0.82438200 0.21293400 1 " 569465,mp-569465,False,0.0,-1.7970276816985955,2001,"# generated using pymatgen data_Cs2Nb6PbCl18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.54475658 _cell_length_b 10.54475658 _cell_length_c 10.54475642 _cell_angle_alpha 54.77681131 _cell_angle_beta 54.77681131 _cell_angle_gamma 54.77680937 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Nb6PbCl18 _chemical_formula_sum 'Cs2 Nb6 Pb1 Cl18' _cell_volume 728.22965932 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.72300500 0.72300500 0.72300500 1 Cs Cs1 1 0.27699500 0.27699500 0.27699500 1 Nb Nb2 1 0.57978500 0.35417500 0.70037900 1 Nb Nb3 1 0.35417500 0.70037900 0.57978500 1 Nb Nb4 1 0.70037900 0.57978500 0.35417500 1 Nb Nb5 1 0.64582500 0.29962100 0.42021500 1 Nb Nb6 1 0.42021500 0.64582500 0.29962100 1 Nb Nb7 1 0.29962100 0.42021500 0.64582500 1 Pb Pb8 1 0.00000000 0.00000000 0.00000000 1 Cl Cl9 1 0.90569700 0.35924600 0.23374300 1 Cl Cl10 1 0.82999000 0.42216400 0.56493600 1 Cl Cl11 1 0.76625700 0.09430300 0.64075400 1 Cl Cl12 1 0.09430300 0.64075400 0.76625700 1 Cl Cl13 1 0.67619200 0.17312200 0.95884900 1 Cl Cl14 1 0.23374300 0.90569700 0.35924600 1 Cl Cl15 1 0.43506400 0.17001000 0.57783600 1 Cl Cl16 1 0.64075400 0.76625700 0.09430300 1 Cl Cl17 1 0.57783600 0.43506400 0.17001000 1 Cl Cl18 1 0.04115100 0.32380800 0.82687800 1 Cl Cl19 1 0.56493600 0.82999000 0.42216400 1 Cl Cl20 1 0.35924600 0.23374300 0.90569700 1 Cl Cl21 1 0.95884900 0.67619200 0.17312200 1 Cl Cl22 1 0.17001000 0.57783600 0.43506400 1 Cl Cl23 1 0.82687800 0.04115100 0.32380800 1 Cl Cl24 1 0.42216400 0.56493600 0.82999000 1 Cl Cl25 1 0.17312200 0.95884900 0.67619200 1 Cl Cl26 1 0.32380800 0.82687800 0.04115100 1 " 1193194,mp-1193194,False,0.0,-1.1915436401177644,2001,"# generated using pymatgen data_Cs3GeSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.79025099 _cell_length_b 10.79025099 _cell_length_c 9.84645632 _cell_angle_alpha 85.23977398 _cell_angle_beta 85.23977398 _cell_angle_gamma 80.02601500 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3GeSe3 _chemical_formula_sum 'Cs12 Ge4 Se12' _cell_volume 1122.44441947 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.20141000 0.24777200 0.30583200 1 Cs Cs1 1 0.75222800 0.79859000 0.19416800 1 Cs Cs2 1 0.79859000 0.75222800 0.69416800 1 Cs Cs3 1 0.24777200 0.20141000 0.80583200 1 Cs Cs4 1 0.20045500 0.60730700 0.62749100 1 Cs Cs5 1 0.39269300 0.79954500 0.87250900 1 Cs Cs6 1 0.79954500 0.39269300 0.37250900 1 Cs Cs7 1 0.60730700 0.20045500 0.12749100 1 Cs Cs8 1 0.59140400 0.40859600 0.75000000 1 Cs Cs9 1 0.40859600 0.59140400 0.25000000 1 Cs Cs10 1 0.07940100 0.92059900 0.25000000 1 Cs Cs11 1 0.92059900 0.07940100 0.75000000 1 Ge Ge12 1 0.56537200 0.07830100 0.53854100 1 Ge Ge13 1 0.92169900 0.43462800 0.96145900 1 Ge Ge14 1 0.43462800 0.92169900 0.46145900 1 Ge Ge15 1 0.07830100 0.56537200 0.03854100 1 Se Se16 1 0.58009200 0.05394700 0.78357400 1 Se Se17 1 0.94605300 0.41990800 0.71642600 1 Se Se18 1 0.41990800 0.94605300 0.21642600 1 Se Se19 1 0.05394700 0.58009200 0.28357400 1 Se Se20 1 0.46642600 0.29122700 0.47185300 1 Se Se21 1 0.70877300 0.53357400 0.02814700 1 Se Se22 1 0.53357400 0.70877300 0.52814700 1 Se Se23 1 0.29122700 0.46642600 0.97185300 1 Se Se24 1 0.77446500 0.04228600 0.42890700 1 Se Se25 1 0.95771400 0.22553500 0.07109300 1 Se Se26 1 0.22553500 0.95771400 0.57109300 1 Se Se27 1 0.04228600 0.77446500 0.92890700 1 " 568590,mp-568590,False,0.130034908541667,-0.7472850737499996,2001,"# generated using pymatgen data_SbCNCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41590000 _cell_length_b 11.42728700 _cell_length_c 13.07430052 _cell_angle_alpha 88.76796894 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbCNCl5 _chemical_formula_sum 'Sb4 C4 N4 Cl20' _cell_volume 958.33814004 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.97630800 0.73351300 0.36634200 1 Sb Sb1 1 0.02369200 0.26648700 0.63365800 1 Sb Sb2 1 0.47630800 0.26648700 0.13365800 1 Sb Sb3 1 0.52369200 0.73351300 0.86634200 1 C C4 1 0.07654500 0.03645400 0.01757900 1 C C5 1 0.92345500 0.96354600 0.98242100 1 C C6 1 0.57654500 0.96354600 0.48242100 1 C C7 1 0.42345500 0.03645400 0.51757900 1 N N8 1 0.29362900 0.09840700 0.54749200 1 N N9 1 0.20637100 0.09840700 0.04749200 1 N N10 1 0.79362900 0.90159300 0.95250800 1 N N11 1 0.70637100 0.90159300 0.45250800 1 Cl Cl12 1 0.15476100 0.75667400 0.52368300 1 Cl Cl13 1 0.26159400 0.39013000 0.54647500 1 Cl Cl14 1 0.34523900 0.75667400 0.02368300 1 Cl Cl15 1 0.14512700 0.90655300 0.30469000 1 Cl Cl16 1 0.64512700 0.09344700 0.19531000 1 Cl Cl17 1 0.81137400 0.40520800 0.70756900 1 Cl Cl18 1 0.31137400 0.59479200 0.79243100 1 Cl Cl19 1 0.84523900 0.24332600 0.47631700 1 Cl Cl20 1 0.76159400 0.60987000 0.95352500 1 Cl Cl21 1 0.73065500 0.75917700 0.23312200 1 Cl Cl22 1 0.65476100 0.24332600 0.97631700 1 Cl Cl23 1 0.68862600 0.40520800 0.20756900 1 Cl Cl24 1 0.26934500 0.24082300 0.76687800 1 Cl Cl25 1 0.73840600 0.60987000 0.45352500 1 Cl Cl26 1 0.18862600 0.59479200 0.29243100 1 Cl Cl27 1 0.23065500 0.24082300 0.26687800 1 Cl Cl28 1 0.85487300 0.09344700 0.69531000 1 Cl Cl29 1 0.76934500 0.75917700 0.73312200 1 Cl Cl30 1 0.35487300 0.90655300 0.80469000 1 Cl Cl31 1 0.23840600 0.39013000 0.04647500 1 " 569790,mp-569790,False,0.0,-0.9511978359635411,2001,"# generated using pymatgen data_BaAg2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65586609 _cell_length_b 6.65586609 _cell_length_c 6.65586609 _cell_angle_alpha 115.23607596 _cell_angle_beta 112.76396907 _cell_angle_gamma 100.76115372 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAg2GeSe4 _chemical_formula_sum 'Ba1 Ag2 Ge1 Se4' _cell_volume 223.01132455 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 0.70729900 0.20729900 0.50000000 1 Ag Ag2 1 0.29270100 0.79270100 0.50000000 1 Ge Ge3 1 0.50000000 0.50000000 0.00000000 1 Se Se4 1 0.14773700 0.53112300 0.00268800 1 Se Se5 1 0.52843500 0.14504900 0.99731200 1 Se Se6 1 0.47156500 0.46887700 0.61661400 1 Se Se7 1 0.85226300 0.85495100 0.38338600 1 " 21763,mp-21763,False,0.0,-0.5316426366666666,2001,"# generated using pymatgen data_Nd(Cu2P)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87769200 _cell_length_b 10.98665900 _cell_length_c 14.66062200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(Cu2P)2 _chemical_formula_sum 'Nd6 Cu24 P12' _cell_volume 624.58471555 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.37685000 0.22645400 1 Nd Nd1 1 0.50000000 0.62315000 0.77354600 1 Nd Nd2 1 0.00000000 0.87685000 0.27354600 1 Nd Nd3 1 0.00000000 0.12315000 0.72645400 1 Nd Nd4 1 0.50000000 0.50000000 0.50000000 1 Nd Nd5 1 0.00000000 0.00000000 0.00000000 1 Cu Cu6 1 0.00000000 0.06802800 0.43561400 1 Cu Cu7 1 0.50000000 0.56802800 0.06438600 1 Cu Cu8 1 0.00000000 0.59939800 0.94679100 1 Cu Cu9 1 0.00000000 0.40060200 0.05320900 1 Cu Cu10 1 0.50000000 0.09939800 0.55320900 1 Cu Cu11 1 0.50000000 0.43197200 0.93561400 1 Cu Cu12 1 0.00000000 0.26498500 0.53515700 1 Cu Cu13 1 0.00000000 0.73501500 0.46484300 1 Cu Cu14 1 0.50000000 0.76498500 0.96484300 1 Cu Cu15 1 0.50000000 0.23501500 0.03515700 1 Cu Cu16 1 0.00000000 0.42570600 0.66815500 1 Cu Cu17 1 0.00000000 0.57429400 0.33184500 1 Cu Cu18 1 0.50000000 0.92570600 0.83184500 1 Cu Cu19 1 0.50000000 0.07429400 0.16815500 1 Cu Cu20 1 0.00000000 0.82902500 0.71604000 1 Cu Cu21 1 0.00000000 0.17097500 0.28396000 1 Cu Cu22 1 0.50000000 0.32902500 0.78396000 1 Cu Cu23 1 0.50000000 0.67097500 0.21604000 1 Cu Cu24 1 0.50000000 0.24243100 0.41084500 1 Cu Cu25 1 0.50000000 0.75756900 0.58915500 1 Cu Cu26 1 0.00000000 0.74243100 0.08915500 1 Cu Cu27 1 0.00000000 0.25756900 0.91084500 1 Cu Cu28 1 0.50000000 0.90060200 0.44679100 1 Cu Cu29 1 0.00000000 0.93197200 0.56438600 1 P P30 1 0.50000000 0.86574600 0.11467400 1 P P31 1 0.50000000 0.13425400 0.88532600 1 P P32 1 0.00000000 0.36574600 0.38532600 1 P P33 1 0.00000000 0.63425400 0.61467400 1 P P34 1 0.50000000 0.70714800 0.37168000 1 P P35 1 0.50000000 0.29285200 0.62832000 1 P P36 1 0.50000000 0.05867600 0.33437200 1 P P37 1 0.50000000 0.94132400 0.66562800 1 P P38 1 0.00000000 0.55867600 0.16562800 1 P P39 1 0.00000000 0.44132400 0.83437200 1 P P40 1 0.00000000 0.20714800 0.12832000 1 P P41 1 0.00000000 0.79285200 0.87168000 1 " 566150,mp-566150,False,0.00405667339999205,-2.153937504733333,2001,"# generated using pymatgen data_In2Cu3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91289900 _cell_length_b 7.99886200 _cell_length_c 9.08343764 _cell_angle_alpha 72.33461439 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2Cu3(PO4)4 _chemical_formula_sum 'In4 Cu6 P8 O32' _cell_volume 617.04903979 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.49924200 0.75337300 0.24415300 1 In In1 1 0.50075800 0.24662700 0.75584700 1 In In2 1 0.99924200 0.74662700 0.75584700 1 In In3 1 0.00075800 0.25337300 0.24415300 1 Cu Cu4 1 0.87252500 0.61363600 0.40407600 1 Cu Cu5 1 0.62747500 0.11363600 0.40407600 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 0.12747500 0.38636400 0.59592400 1 Cu Cu8 1 0.50000000 0.50000000 0.00000000 1 Cu Cu9 1 0.37252500 0.88636400 0.59592400 1 P P10 1 0.68704400 0.14499200 0.08638700 1 P P11 1 0.31295600 0.85500800 0.91361300 1 P P12 1 0.18704400 0.35500800 0.91361300 1 P P13 1 0.83831400 0.15864600 0.59810600 1 P P14 1 0.16168600 0.84135400 0.40189400 1 P P15 1 0.81295600 0.64499200 0.08638700 1 P P16 1 0.66168600 0.65864600 0.59810600 1 P P17 1 0.33831400 0.34135400 0.40189400 1 O O18 1 0.08449300 0.66841200 0.40500300 1 O O19 1 0.60996500 0.50067000 0.72918300 1 O O20 1 0.36068500 0.89469700 0.06073800 1 O O21 1 0.64758200 0.62108300 0.43597900 1 O O22 1 0.85241800 0.12108300 0.43597900 1 O O23 1 0.41550700 0.16841200 0.40500300 1 O O24 1 0.16292600 0.31078100 0.40420900 1 O O25 1 0.10996500 0.99933000 0.27081700 1 O O26 1 0.39003500 0.49933000 0.27081700 1 O O27 1 0.33707400 0.81078100 0.40420900 1 O O28 1 0.14758200 0.87891700 0.56402100 1 O O29 1 0.86068500 0.60530300 0.93926200 1 O O30 1 0.66292600 0.18921900 0.59579100 1 O O31 1 0.91550700 0.33158800 0.59499700 1 O O32 1 0.86747900 0.49442700 0.23557200 1 O O33 1 0.36747900 0.00557300 0.76442800 1 O O34 1 0.13647400 0.84232500 0.91272600 1 O O35 1 0.58449300 0.83158800 0.59499700 1 O O36 1 0.62545000 0.31320100 0.11118900 1 O O37 1 0.83707400 0.68921900 0.59579100 1 O O38 1 0.36352600 0.34232500 0.91272600 1 O O39 1 0.63252100 0.99442700 0.23557200 1 O O40 1 0.89003500 0.00067000 0.72918300 1 O O41 1 0.12545000 0.18679900 0.88881100 1 O O42 1 0.63647400 0.65767500 0.08727400 1 O O43 1 0.13931500 0.39469700 0.06073800 1 O O44 1 0.87455000 0.81320100 0.11118900 1 O O45 1 0.63931500 0.10530300 0.93926200 1 O O46 1 0.86352600 0.15767500 0.08727400 1 O O47 1 0.13252100 0.50557300 0.76442800 1 O O48 1 0.37455000 0.68679900 0.88881100 1 O O49 1 0.35241800 0.37891700 0.56402100 1 " 1019788,mp-1019788,False,0.01238007266477581,-3.0332217130454553,2001,"# generated using pymatgen data_K4Al3(SiO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.36018000 _cell_length_b 9.36018000 _cell_length_c 9.36018000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Al3(SiO4)3 _chemical_formula_sum 'K8 Al6 Si6 O24' _cell_volume 820.07316609 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.31713000 0.68287000 0.31713000 1 K K1 1 0.68287000 0.31713000 0.31713000 1 K K2 1 0.31713000 0.31713000 0.68287000 1 K K3 1 0.68287000 0.68287000 0.68287000 1 K K4 1 0.81713000 0.81713000 0.18287000 1 K K5 1 0.18287000 0.81713000 0.81713000 1 K K6 1 0.81713000 0.18287000 0.81713000 1 K K7 1 0.18287000 0.18287000 0.18287000 1 Al Al8 1 0.50000000 0.00000000 0.25000000 1 Al Al9 1 0.00000000 0.75000000 0.50000000 1 Al Al10 1 0.25000000 0.50000000 0.00000000 1 Al Al11 1 0.00000000 0.25000000 0.50000000 1 Al Al12 1 0.75000000 0.50000000 0.00000000 1 Al Al13 1 0.50000000 0.00000000 0.75000000 1 Si Si14 1 0.00000000 0.50000000 0.25000000 1 Si Si15 1 0.50000000 0.75000000 0.00000000 1 Si Si16 1 0.25000000 0.00000000 0.50000000 1 Si Si17 1 0.50000000 0.25000000 0.00000000 1 Si Si18 1 0.75000000 0.00000000 0.50000000 1 Si Si19 1 0.00000000 0.50000000 0.75000000 1 O O20 1 0.34679800 0.97574200 0.35605900 1 O O21 1 0.02425800 0.64394100 0.34679800 1 O O22 1 0.35605900 0.65320200 0.02425800 1 O O23 1 0.65320200 0.02425800 0.35605900 1 O O24 1 0.97574200 0.35605900 0.34679800 1 O O25 1 0.64394100 0.34679800 0.02425800 1 O O26 1 0.34679800 0.02425800 0.64394100 1 O O27 1 0.02425800 0.35605900 0.65320200 1 O O28 1 0.35605900 0.34679800 0.97574200 1 O O29 1 0.65320200 0.97574200 0.64394100 1 O O30 1 0.97574200 0.64394100 0.65320200 1 O O31 1 0.64394100 0.65320200 0.97574200 1 O O32 1 0.84679800 0.85605900 0.47574200 1 O O33 1 0.52425800 0.84679800 0.14394100 1 O O34 1 0.85605900 0.52425800 0.15320200 1 O O35 1 0.15320200 0.85605900 0.52425800 1 O O36 1 0.47574200 0.84679800 0.85605900 1 O O37 1 0.14394100 0.52425800 0.84679800 1 O O38 1 0.84679800 0.14394100 0.52425800 1 O O39 1 0.52425800 0.15320200 0.85605900 1 O O40 1 0.85605900 0.47574200 0.84679800 1 O O41 1 0.15320200 0.14394100 0.47574200 1 O O42 1 0.47574200 0.15320200 0.14394100 1 O O43 1 0.14394100 0.47574200 0.15320200 1 " 541958,mp-541958,False,0.2895331638157881,-1.8803429584210527,2001,"# generated using pymatgen data_Pr(MoO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37298497 _cell_length_b 8.37298497 _cell_length_c 8.37298497 _cell_angle_alpha 105.81755997 _cell_angle_beta 105.81755997 _cell_angle_gamma 117.05526613 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(MoO2)6 _chemical_formula_sum 'Pr2 Mo12 O24' _cell_volume 445.86377738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.79277300 0.79277300 0.00000000 1 Pr Pr1 1 0.20722700 0.20722700 0.00000000 1 Mo Mo2 1 0.47323100 0.99703800 0.15144800 1 Mo Mo3 1 0.32178300 0.47323100 0.47619400 1 Mo Mo4 1 0.99703800 0.84558900 0.52380600 1 Mo Mo5 1 0.84558900 0.32178300 0.84855200 1 Mo Mo6 1 0.52676900 0.00296200 0.84855200 1 Mo Mo7 1 0.67821700 0.52676900 0.52380600 1 Mo Mo8 1 0.00296200 0.15441100 0.47619400 1 Mo Mo9 1 0.15441100 0.67821700 0.15144800 1 Mo Mo10 1 0.81639900 0.33660000 0.15299900 1 Mo Mo11 1 0.66340000 0.81639900 0.47979800 1 Mo Mo12 1 0.33660000 0.18360100 0.52020200 1 Mo Mo13 1 0.18360100 0.66340000 0.84700100 1 O O14 1 0.83585600 0.12364700 0.62644800 1 O O15 1 0.20940800 0.83585600 0.71220900 1 O O16 1 0.12364700 0.49719900 0.28779100 1 O O17 1 0.49719900 0.20940800 0.37355200 1 O O18 1 0.16414400 0.87635300 0.37355200 1 O O19 1 0.79059200 0.16414400 0.28779100 1 O O20 1 0.87635300 0.50280100 0.71220900 1 O O21 1 0.50280100 0.79059200 0.62644800 1 O O22 1 0.79210900 0.83636400 0.29761800 1 O O23 1 0.49449100 0.79210900 0.95574400 1 O O24 1 0.83636400 0.53874600 0.04425600 1 O O25 1 0.53874600 0.49449100 0.70238200 1 O O26 1 0.20789100 0.16363600 0.70238200 1 O O27 1 0.50550900 0.20789100 0.04425600 1 O O28 1 0.16363600 0.46125400 0.95574400 1 O O29 1 0.46125400 0.50550900 0.29761800 1 O O30 1 0.16396300 0.46080000 0.62476300 1 O O31 1 0.53920000 0.16396300 0.70316300 1 O O32 1 0.46080000 0.83603700 0.29683700 1 O O33 1 0.83603700 0.53920000 0.37523700 1 O O34 1 0.84267100 0.12351100 0.96618200 1 O O35 1 0.87648900 0.84267100 0.71916000 1 O O36 1 0.12351100 0.15732900 0.28084000 1 O O37 1 0.15732900 0.87648900 0.03381800 1 " 569905,mp-569905,False,0.0,-1.5962851005775867,2001,"# generated using pymatgen data_NaLa6OsI12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.18415485 _cell_length_b 10.18415485 _cell_length_c 10.18415472 _cell_angle_alpha 107.21653140 _cell_angle_beta 107.21653140 _cell_angle_gamma 107.21653444 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLa6OsI12 _chemical_formula_sum 'Na1 La6 Os1 I12' _cell_volume 874.42378716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.46745100 0.39542700 0.19038900 1 La La2 1 0.60457300 0.80961100 0.53254900 1 La La3 1 0.19038900 0.46745100 0.39542700 1 La La4 1 0.39542700 0.19038900 0.46745100 1 La La5 1 0.53254900 0.60457300 0.80961100 1 La La6 1 0.80961100 0.53254900 0.60457300 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 I I8 1 0.11980500 0.34825700 0.04052600 1 I I9 1 0.95947400 0.88019500 0.65174300 1 I I10 1 0.72748900 0.18435400 0.57531300 1 I I11 1 0.65174300 0.95947400 0.88019500 1 I I12 1 0.04052600 0.11980500 0.34825700 1 I I13 1 0.18435400 0.57531300 0.72748900 1 I I14 1 0.88019500 0.65174300 0.95947400 1 I I15 1 0.27251100 0.81564600 0.42468700 1 I I16 1 0.34825700 0.04052600 0.11980500 1 I I17 1 0.42468700 0.27251100 0.81564600 1 I I18 1 0.81564600 0.42468700 0.27251100 1 I I19 1 0.57531300 0.72748900 0.18435400 1 " 21903,mp-21903,False,0.026373101503966545,-1.365280505071429,2001,"# generated using pymatgen data_KEuGeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67436600 _cell_length_b 6.77724200 _cell_length_c 8.90593393 _cell_angle_alpha 72.27449403 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEuGeS4 _chemical_formula_sum 'K2 Eu2 Ge2 S8' _cell_volume 383.72433226 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.51642500 0.23283300 0.56392400 1 K K1 1 0.01642500 0.76716700 0.43607600 1 Eu Eu2 1 0.54077400 0.26819400 0.05515200 1 Eu Eu3 1 0.04077400 0.73180600 0.94484800 1 Ge Ge4 1 0.49944400 0.72402300 0.17945900 1 Ge Ge5 1 0.99944400 0.27597700 0.82054100 1 S S6 1 0.94542300 0.07477900 0.06699400 1 S S7 1 0.44542300 0.92522100 0.93300600 1 S S8 1 0.49742600 0.91819700 0.33760400 1 S S9 1 0.99742600 0.08180300 0.66239600 1 S S10 1 0.27072900 0.47802600 0.79074100 1 S S11 1 0.77072900 0.52197400 0.20925900 1 S S12 1 0.76180000 0.52070300 0.77321700 1 S S13 1 0.26180000 0.47929700 0.22678300 1 " 510687,mp-510687,False,0.0,-0.4031880472222215,2001,"# generated using pymatgen data_DyAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.82811677 _cell_length_b 4.82811677 _cell_length_c 7.51836400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001058 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyAgPb _chemical_formula_sum 'Dy2 Ag2 Pb2' _cell_volume 151.77822313 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.00230700 1 Dy Dy1 1 0.00000000 0.00000000 0.50230700 1 Ag Ag2 1 0.33333300 0.66666700 0.82219600 1 Ag Ag3 1 0.66666700 0.33333300 0.32219600 1 Pb Pb4 1 0.33333300 0.66666700 0.22699700 1 Pb Pb5 1 0.66666700 0.33333300 0.72699700 1 " 21952,mp-21952,False,0.0,-0.3532864072727271,2001,"# generated using pymatgen data_Eu(In4Rh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42265800 _cell_length_b 14.07511900 _cell_length_c 16.39822600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(In4Rh)2 _chemical_formula_sum 'Eu4 In32 Rh8' _cell_volume 1020.78034690 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.50000000 0.65663200 0.81937600 1 Eu Eu1 1 0.50000000 0.34336800 0.18062400 1 Eu Eu2 1 0.50000000 0.15663200 0.68062400 1 Eu Eu3 1 0.50000000 0.84336800 0.31937600 1 In In4 1 0.00000000 0.51923100 0.13332300 1 In In5 1 0.00000000 0.98076900 0.63332300 1 In In6 1 0.00000000 0.01923100 0.36667700 1 In In7 1 0.00000000 0.48076900 0.86667700 1 In In8 1 0.00000000 0.83269600 0.87676800 1 In In9 1 0.00000000 0.16730400 0.12323200 1 In In10 1 0.00000000 0.33269600 0.62323200 1 In In11 1 0.00000000 0.66730400 0.37676800 1 In In12 1 0.00000000 0.55076100 0.68406600 1 In In13 1 0.00000000 0.44923900 0.31593400 1 In In14 1 0.00000000 0.05076100 0.81593400 1 In In15 1 0.00000000 0.94923900 0.18406600 1 In In16 1 0.00000000 0.00000000 0.00000000 1 In In17 1 0.00000000 0.50000000 0.50000000 1 In In18 1 0.00000000 0.76000400 0.67790600 1 In In19 1 0.00000000 0.23999600 0.32209400 1 In In20 1 0.00000000 0.26000400 0.82209400 1 In In21 1 0.00000000 0.73999600 0.17790600 1 In In22 1 0.50000000 0.84020800 0.04402900 1 In In23 1 0.50000000 0.15979200 0.95597100 1 In In24 1 0.50000000 0.34020800 0.45597100 1 In In25 1 0.50000000 0.65979200 0.54402900 1 In In26 1 0.00000000 0.66986900 0.98814200 1 In In27 1 0.00000000 0.33013100 0.01185800 1 In In28 1 0.00000000 0.16986900 0.51185800 1 In In29 1 0.00000000 0.83013100 0.48814200 1 In In30 1 0.50000000 0.60083400 0.25323100 1 In In31 1 0.50000000 0.39916600 0.74676900 1 In In32 1 0.50000000 0.10083400 0.24676900 1 In In33 1 0.50000000 0.89916600 0.75323100 1 In In34 1 0.50000000 0.50000000 0.00000000 1 In In35 1 0.50000000 0.00000000 0.50000000 1 Rh Rh36 1 0.50000000 0.65432800 0.09611600 1 Rh Rh37 1 0.50000000 0.96551100 0.90449300 1 Rh Rh38 1 0.50000000 0.03448900 0.09550700 1 Rh Rh39 1 0.50000000 0.46551100 0.59550700 1 Rh Rh40 1 0.50000000 0.53448900 0.40449300 1 Rh Rh41 1 0.50000000 0.34567200 0.90388400 1 Rh Rh42 1 0.50000000 0.15432800 0.40388400 1 Rh Rh43 1 0.50000000 0.84567200 0.59611600 1 " 19217,mp-19217,False,0.0,-3.082495226252874,2001,"# generated using pymatgen data_ErMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17366052 _cell_length_b 6.17366052 _cell_length_c 11.51732900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000562 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErMnO3 _chemical_formula_sum 'Er6 Mn6 O18' _cell_volume 380.16127008 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.66666700 0.33333300 0.22877100 1 Er Er1 1 0.33333300 0.66666700 0.72877100 1 Er Er2 1 0.66666700 0.33333300 0.72877100 1 Er Er3 1 0.33333300 0.66666700 0.22877100 1 Er Er4 1 0.00000000 0.00000000 0.77261400 1 Er Er5 1 0.00000000 0.00000000 0.27261400 1 Mn Mn6 1 0.66658700 0.00000000 0.49778100 1 Mn Mn7 1 0.66658700 0.66658700 0.99778100 1 Mn Mn8 1 0.00000000 0.33341300 0.99778100 1 Mn Mn9 1 0.00000000 0.66658700 0.49778100 1 Mn Mn10 1 0.33341300 0.33341300 0.49778100 1 Mn Mn11 1 0.33341300 0.00000000 0.99778100 1 O O12 1 0.66666700 0.33333300 0.01934500 1 O O13 1 0.33333300 0.66666700 0.51934500 1 O O14 1 0.66666700 0.33333300 0.51934500 1 O O15 1 0.33333300 0.66666700 0.01934500 1 O O16 1 0.00000000 0.00000000 0.97239700 1 O O17 1 0.00000000 0.00000000 0.47239700 1 O O18 1 0.35957300 0.00000000 0.83261700 1 O O19 1 0.35957300 0.35957300 0.33261700 1 O O20 1 0.00000000 0.64042700 0.33261700 1 O O21 1 0.00000000 0.35957300 0.83261700 1 O O22 1 0.64042700 0.64042700 0.83261700 1 O O23 1 0.64042700 0.00000000 0.33261700 1 O O24 1 0.30672600 0.00000000 0.16318800 1 O O25 1 0.30672600 0.30672600 0.66318800 1 O O26 1 0.00000000 0.69327400 0.66318800 1 O O27 1 0.00000000 0.30672600 0.16318800 1 O O28 1 0.69327400 0.69327400 0.16318800 1 O O29 1 0.69327400 0.00000000 0.66318800 1 " 510475,mp-510475,False,0.0403202018055584,-2.5847664823148144,2001,"# generated using pymatgen data_Y2Cu2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26558900 _cell_length_b 7.19304300 _cell_length_c 11.24612500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Cu2O5 _chemical_formula_sum 'Y8 Cu8 O20' _cell_volume 506.84768382 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.24999800 0.88016500 0.02135400 1 Y Y1 1 0.74999800 0.61983500 0.47864600 1 Y Y2 1 0.25000200 0.38016500 0.97864600 1 Y Y3 1 0.75000200 0.11983500 0.52135400 1 Y Y4 1 0.75000200 0.11983500 0.97864600 1 Y Y5 1 0.25000200 0.38016500 0.52135400 1 Y Y6 1 0.74999800 0.61983500 0.02135400 1 Y Y7 1 0.24999800 0.88016500 0.47864600 1 Cu Cu8 1 0.92858000 0.84882200 0.25000000 1 Cu Cu9 1 0.42858000 0.65117800 0.25000000 1 Cu Cu10 1 0.57142000 0.34882200 0.75000000 1 Cu Cu11 1 0.07142000 0.15117800 0.75000000 1 Cu Cu12 1 0.41166000 0.12739700 0.25000000 1 Cu Cu13 1 0.91166000 0.37260300 0.25000000 1 Cu Cu14 1 0.08834000 0.62739700 0.75000000 1 Cu Cu15 1 0.58834000 0.87260300 0.75000000 1 O O16 1 0.24549100 0.88063300 0.25000000 1 O O17 1 0.74549100 0.61936700 0.25000000 1 O O18 1 0.25450900 0.38063300 0.75000000 1 O O19 1 0.75450900 0.11936700 0.75000000 1 O O20 1 0.90385100 0.88609900 0.08833100 1 O O21 1 0.40385100 0.61390100 0.41166900 1 O O22 1 0.59614900 0.38609900 0.91166900 1 O O23 1 0.09614900 0.11390100 0.58833100 1 O O24 1 0.09614900 0.11390100 0.91166900 1 O O25 1 0.59614900 0.38609900 0.58833100 1 O O26 1 0.40385100 0.61390100 0.08833100 1 O O27 1 0.90385100 0.88609900 0.41166900 1 O O28 1 0.42979500 0.14327300 0.08594800 1 O O29 1 0.92979500 0.35672700 0.41405200 1 O O30 1 0.07020500 0.64327300 0.91405200 1 O O31 1 0.57020500 0.85672700 0.58594800 1 O O32 1 0.57020500 0.85672700 0.91405200 1 O O33 1 0.07020500 0.64327300 0.58594800 1 O O34 1 0.92979500 0.35672700 0.08594800 1 O O35 1 0.42979500 0.14327300 0.41405200 1 " 19211,mp-19211,False,0.0,-2.4989146093181827,2001,"# generated using pymatgen data_SrNi3(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76731500 _cell_length_b 7.50633600 _cell_length_c 9.54997449 _cell_angle_alpha 67.73857548 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNi3(P2O7)2 _chemical_formula_sum 'Sr2 Ni6 P8 O28' _cell_volume 515.30116231 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.50000000 1 Sr Sr1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.50000000 1 Ni Ni3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.12607000 0.81568200 0.52478000 1 Ni Ni5 1 0.62607000 0.18431800 0.97522000 1 Ni Ni6 1 0.87393000 0.18431800 0.47522000 1 Ni Ni7 1 0.37393000 0.81568200 0.02478000 1 P P8 1 0.94173700 0.39630700 0.70128400 1 P P9 1 0.44173700 0.60369300 0.79871600 1 P P10 1 0.05826300 0.60369300 0.29871600 1 P P11 1 0.55826300 0.39630700 0.20128400 1 P P12 1 0.20297500 0.11075300 0.69307100 1 P P13 1 0.70297500 0.88924700 0.80692900 1 P P14 1 0.79702500 0.88924700 0.30692900 1 P P15 1 0.29702500 0.11075300 0.19307100 1 O O16 1 0.37502400 0.15554700 0.61069300 1 O O17 1 0.87502400 0.84445300 0.88930700 1 O O18 1 0.62497600 0.84445300 0.38930700 1 O O19 1 0.12497600 0.15554700 0.11069300 1 O O20 1 0.38354500 0.73133400 0.63442200 1 O O21 1 0.88354500 0.26866600 0.86557800 1 O O22 1 0.61645500 0.26866600 0.36557800 1 O O23 1 0.11645500 0.73133400 0.13442200 1 O O24 1 0.81935600 0.37523100 0.58394400 1 O O25 1 0.31935600 0.62476900 0.91605600 1 O O26 1 0.18064400 0.62476900 0.41605600 1 O O27 1 0.68064400 0.37523100 0.08394400 1 O O28 1 0.12835800 0.31785400 0.67700700 1 O O29 1 0.62835800 0.68214600 0.82299300 1 O O30 1 0.87164200 0.68214600 0.32299300 1 O O31 1 0.37164200 0.31785400 0.17700700 1 O O32 1 0.51892000 0.59961000 0.19278100 1 O O33 1 0.01892000 0.40039000 0.30721900 1 O O34 1 0.48108000 0.40039000 0.80721900 1 O O35 1 0.98108000 0.59961000 0.69278100 1 O O36 1 0.79041900 0.99907100 0.13484600 1 O O37 1 0.29041900 0.00092900 0.36515400 1 O O38 1 0.20958100 0.00092900 0.86515400 1 O O39 1 0.70958100 0.99907100 0.63484600 1 O O40 1 0.42511800 0.02587100 0.11234900 1 O O41 1 0.92511800 0.97412900 0.38765100 1 O O42 1 0.57488200 0.97412900 0.88765100 1 O O43 1 0.07488200 0.02587100 0.61234900 1 " 505815,mp-505815,False,0.0,-1.820685864038254,2001,"# generated using pymatgen data_CsLa2CuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89408608 _cell_length_b 7.89408608 _cell_length_c 14.89066300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.05615734 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLa2CuSe4 _chemical_formula_sum 'Cs2 La4 Cu2 Se8' _cell_volume 490.95931938 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.89464800 0.10535200 0.75000000 1 Cs Cs1 1 0.10535200 0.89464800 0.25000000 1 La La2 1 0.63463100 0.36536900 0.93903900 1 La La3 1 0.36536900 0.63463100 0.06096100 1 La La4 1 0.36536900 0.63463100 0.43903900 1 La La5 1 0.63463100 0.36536900 0.56096100 1 Cu Cu6 1 0.16536500 0.83463500 0.75000000 1 Cu Cu7 1 0.83463500 0.16536500 0.25000000 1 Se Se8 1 0.74096100 0.25903900 0.38803800 1 Se Se9 1 0.25903900 0.74096100 0.61196200 1 Se Se10 1 0.25903900 0.74096100 0.88803800 1 Se Se11 1 0.74096100 0.25903900 0.11196200 1 Se Se12 1 0.57951300 0.42048700 0.75000000 1 Se Se13 1 0.42048700 0.57951300 0.25000000 1 Se Se14 1 0.00000000 0.00000000 0.00000000 1 Se Se15 1 0.00000000 0.00000000 0.50000000 1 " 18629,mp-18629,False,0.0,-2.899431844031198,2001,"# generated using pymatgen data_NaTmGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30137200 _cell_length_b 6.42753800 _cell_length_c 11.39271700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTmGeO4 _chemical_formula_sum 'Na4 Tm4 Ge4 O16' _cell_volume 388.20421125 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Na Na3 1 0.00000000 0.50000000 0.50000000 1 Tm Tm4 1 0.99382800 0.75000000 0.77687100 1 Tm Tm5 1 0.49382800 0.25000000 0.72312900 1 Tm Tm6 1 0.00617200 0.25000000 0.22312900 1 Tm Tm7 1 0.50617200 0.75000000 0.27687100 1 Ge Ge8 1 0.94869100 0.75000000 0.09862700 1 Ge Ge9 1 0.44869100 0.25000000 0.40137300 1 Ge Ge10 1 0.05130900 0.25000000 0.90137300 1 Ge Ge11 1 0.55130900 0.75000000 0.59862700 1 O O12 1 0.83125300 0.75000000 0.95380100 1 O O13 1 0.33125300 0.25000000 0.54619900 1 O O14 1 0.16874700 0.25000000 0.04619900 1 O O15 1 0.66874700 0.75000000 0.45380100 1 O O16 1 0.20737500 0.04074800 0.82359900 1 O O17 1 0.70737500 0.95925200 0.67640100 1 O O18 1 0.79262500 0.54074800 0.17640100 1 O O19 1 0.29262500 0.45925200 0.32359900 1 O O20 1 0.79262500 0.95925200 0.17640100 1 O O21 1 0.29262500 0.04074800 0.32359900 1 O O22 1 0.20737500 0.45925200 0.82359900 1 O O23 1 0.70737500 0.54074800 0.67640100 1 O O24 1 0.22341600 0.75000000 0.61236500 1 O O25 1 0.72341600 0.25000000 0.88763500 1 O O26 1 0.77658400 0.25000000 0.38763500 1 O O27 1 0.27658400 0.75000000 0.11236500 1 " 567720,mp-567720,False,0.009605931666666123,-0.5327289287109376,2001,"# generated using pymatgen data_CuHgSeBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32798900 _cell_length_b 9.82333500 _cell_length_c 10.30739900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHgSeBr _chemical_formula_sum 'Cu4 Hg4 Se4 Br4' _cell_volume 438.22201458 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.21759600 0.09897900 1 Cu Cu1 1 0.00000000 0.21759600 0.40102100 1 Cu Cu2 1 0.00000000 0.78240400 0.59897900 1 Cu Cu3 1 0.00000000 0.78240400 0.90102100 1 Hg Hg4 1 0.50000000 0.79008800 0.25000000 1 Hg Hg5 1 0.50000000 0.50000000 0.50000000 1 Hg Hg6 1 0.50000000 0.20991200 0.75000000 1 Hg Hg7 1 0.50000000 0.50000000 0.00000000 1 Se Se8 1 0.50000000 0.75941700 0.49769200 1 Se Se9 1 0.50000000 0.24058300 0.50230800 1 Se Se10 1 0.50000000 0.75941700 0.00230800 1 Se Se11 1 0.50000000 0.24058300 0.99769200 1 Br Br12 1 0.00000000 0.97771700 0.75000000 1 Br Br13 1 0.00000000 0.02228300 0.25000000 1 Br Br14 1 0.00000000 0.56702400 0.75000000 1 Br Br15 1 0.00000000 0.43297600 0.25000000 1 " 542023,mp-542023,False,0.0,-0.7193548108333345,2001,"# generated using pymatgen data_Sc2FeB2Rh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.32826800 _cell_length_b 9.32826800 _cell_length_c 3.08426000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2FeB2Rh5 _chemical_formula_sum 'Sc4 Fe2 B4 Rh10' _cell_volume 268.38176900 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82476600 0.32476600 0.00000000 1 Sc Sc1 1 0.32476600 0.17523400 0.00000000 1 Sc Sc2 1 0.67523400 0.82476600 0.00000000 1 Sc Sc3 1 0.17523400 0.67523400 0.00000000 1 Fe Fe4 1 0.00000000 0.00000000 0.00000000 1 Fe Fe5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.62430600 0.12430600 0.00000000 1 B B7 1 0.12430600 0.37569400 0.00000000 1 B B8 1 0.87569400 0.62430600 0.00000000 1 B B9 1 0.37569400 0.87569400 0.00000000 1 Rh Rh10 1 0.07065500 0.21584900 0.50000000 1 Rh Rh11 1 0.21584900 0.92934500 0.50000000 1 Rh Rh12 1 0.78415100 0.07065500 0.50000000 1 Rh Rh13 1 0.92934500 0.78415100 0.50000000 1 Rh Rh14 1 0.42934500 0.71584900 0.50000000 1 Rh Rh15 1 0.57065500 0.28415100 0.50000000 1 Rh Rh16 1 0.71584900 0.57065500 0.50000000 1 Rh Rh17 1 0.28415100 0.42934500 0.50000000 1 Rh Rh18 1 0.50000000 0.00000000 0.50000000 1 Rh Rh19 1 0.00000000 0.50000000 0.50000000 1 " 562774,mp-562774,False,0.0012223750000028843,-2.301304733630953,2001,"# generated using pymatgen data_CoSb2S2(OF3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20344730 _cell_length_b 15.93532821 _cell_length_c 8.78006424 _cell_angle_alpha 93.57322769 _cell_angle_beta 91.30298891 _cell_angle_gamma 97.94694256 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoSb2S2(OF3)4 _chemical_formula_sum 'Co2 Sb4 S4 O8 F24' _cell_volume 719.27546145 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.75000000 0.50000000 1 Co Co1 1 0.49999900 0.25000000 0.50000000 1 Sb Sb2 1 0.96856000 0.13114400 0.73531900 1 Sb Sb3 1 0.96875900 0.63079900 0.73545700 1 Sb Sb4 1 0.03144000 0.36885600 0.26468100 1 Sb Sb5 1 0.03124100 0.86920100 0.26454300 1 S S6 1 0.50080400 0.39895400 0.78556700 1 S S7 1 0.50003600 0.89944200 0.78643700 1 S S8 1 0.49919500 0.10104600 0.21443300 1 S S9 1 0.49996400 0.60055700 0.21356200 1 O O10 1 0.59441600 0.15397500 0.35332200 1 O O11 1 0.59648600 0.65360400 0.35212600 1 O O12 1 0.40558500 0.34602500 0.64667900 1 O O13 1 0.40351400 0.84639600 0.64787400 1 O O14 1 0.75269000 0.38847200 0.84571400 1 O O15 1 0.75197600 0.88866200 0.84623700 1 O O16 1 0.24731200 0.11152700 0.15428700 1 O O17 1 0.24802300 0.61133800 0.15376200 1 F F18 1 0.15908400 0.22480200 0.85142300 1 F F19 1 0.15892700 0.72451100 0.85163200 1 F F20 1 0.84091500 0.27519800 0.14857700 1 F F21 1 0.84107400 0.77548900 0.14836800 1 F F22 1 0.83504100 0.32895400 0.44400700 1 F F23 1 0.83498400 0.82913400 0.44385700 1 F F24 1 0.16495800 0.17104600 0.55599300 1 F F25 1 0.16501700 0.67086600 0.55614200 1 F F26 1 0.22174100 0.05937600 0.77381400 1 F F27 1 0.22171400 0.55904400 0.77406800 1 F F28 1 0.77826000 0.44062400 0.22618600 1 F F29 1 0.77828600 0.94095600 0.22593200 1 F F30 1 0.22625200 0.45583000 0.39577800 1 F F31 1 0.22620400 0.95633700 0.39517400 1 F F32 1 0.77374800 0.04417000 0.60422200 1 F F33 1 0.77379600 0.54366300 0.60482600 1 F F34 1 0.71767500 0.20685400 0.67540900 1 F F35 1 0.71680900 0.70620100 0.67481900 1 F F36 1 0.28232400 0.29314600 0.32459100 1 F F37 1 0.28319300 0.79380000 0.32518100 1 F F38 1 0.23627000 0.40072700 0.09576700 1 F F39 1 0.23590300 0.90107500 0.09559000 1 F F40 1 0.76373000 0.09927300 0.90423300 1 F F41 1 0.76409700 0.59892500 0.90441000 1 " 22720,mp-22720,False,0.00783162687499761,-3.1487394219270834,2001,"# generated using pymatgen data_RbSr2Nb3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98608200 _cell_length_b 3.98608200 _cell_length_c 15.44041900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSr2Nb3O10 _chemical_formula_sum 'Rb1 Sr2 Nb3 O10' _cell_volume 245.33049696 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Sr Sr1 1 0.50000000 0.50000000 0.14741400 1 Sr Sr2 1 0.50000000 0.50000000 0.85258600 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 Nb Nb4 1 0.00000000 0.00000000 0.28739200 1 Nb Nb5 1 0.00000000 0.00000000 0.71260800 1 O O6 1 0.00000000 0.00000000 0.59649100 1 O O7 1 0.00000000 0.00000000 0.40350900 1 O O8 1 0.50000000 0.00000000 0.73933600 1 O O9 1 0.00000000 0.50000000 0.73933600 1 O O10 1 0.50000000 0.00000000 0.26066400 1 O O11 1 0.00000000 0.50000000 0.26066400 1 O O12 1 0.00000000 0.50000000 0.00000000 1 O O13 1 0.50000000 0.00000000 0.00000000 1 O O14 1 0.00000000 0.00000000 0.12874100 1 O O15 1 0.00000000 0.00000000 0.87125900 1 " 505731,mp-505731,False,0.0006765121153851084,-2.930743521474359,2001,"# generated using pymatgen data_Ba2Co(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01969400 _cell_length_b 5.38556900 _cell_length_c 17.09798728 _cell_angle_alpha 72.63113459 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Co(PO4)2 _chemical_formula_sum 'Ba8 Co4 P8 O32' _cell_volume 792.68390728 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.20221100 0.68951300 0.51863800 1 Ba Ba1 1 0.70221100 0.31048700 0.98136200 1 Ba Ba2 1 0.79778900 0.31048700 0.48136200 1 Ba Ba3 1 0.29778900 0.68951300 0.01863800 1 Ba Ba4 1 0.65596000 0.52115100 0.23057300 1 Ba Ba5 1 0.15596000 0.47884900 0.26942700 1 Ba Ba6 1 0.34404000 0.47884900 0.76942700 1 Ba Ba7 1 0.84404000 0.52115100 0.73057300 1 Co Co8 1 0.01711500 0.09559700 0.13554100 1 Co Co9 1 0.51711500 0.90440300 0.36445900 1 Co Co10 1 0.48288500 0.09559700 0.63554100 1 Co Co11 1 0.98288500 0.90440300 0.86445900 1 P P12 1 0.89039800 0.91792300 0.33387500 1 P P13 1 0.39039800 0.08207700 0.16612500 1 P P14 1 0.10960200 0.08207700 0.66612500 1 P P15 1 0.60960200 0.91792300 0.83387500 1 P P16 1 0.90665100 0.68537000 0.07659500 1 P P17 1 0.59334900 0.68537000 0.57659500 1 P P18 1 0.09334900 0.31463000 0.92340500 1 P P19 1 0.40665100 0.31463000 0.42340500 1 O O20 1 0.97516900 0.89372600 0.25665500 1 O O21 1 0.47516900 0.10627400 0.24334500 1 O O22 1 0.02483100 0.10627400 0.74334500 1 O O23 1 0.52483100 0.89372600 0.75665500 1 O O24 1 0.88792900 0.20676700 0.33428200 1 O O25 1 0.38792900 0.79323300 0.16571800 1 O O26 1 0.11207100 0.79323300 0.66571800 1 O O27 1 0.61207100 0.20676700 0.83428200 1 O O28 1 0.72900300 0.81379800 0.32972600 1 O O29 1 0.22900300 0.18620200 0.17027400 1 O O30 1 0.27099700 0.18620200 0.67027400 1 O O31 1 0.77099700 0.81379800 0.82972600 1 O O32 1 0.96906300 0.74153900 0.41173800 1 O O33 1 0.46906300 0.25846100 0.08826200 1 O O34 1 0.03093700 0.25846100 0.58826200 1 O O35 1 0.53093700 0.74153900 0.91173800 1 O O36 1 0.86726700 0.39559300 0.12523400 1 O O37 1 0.36726700 0.60440700 0.37476600 1 O O38 1 0.13273300 0.60440700 0.87476600 1 O O39 1 0.63273300 0.39559300 0.62523400 1 O O40 1 0.59881100 0.71689400 0.48454200 1 O O41 1 0.09881100 0.28310600 0.01545800 1 O O42 1 0.40118900 0.28310600 0.51545800 1 O O43 1 0.90118900 0.71689400 0.98454200 1 O O44 1 0.70756400 0.86653700 0.60041600 1 O O45 1 0.20756400 0.13346300 0.89958400 1 O O46 1 0.06152600 0.74982000 0.10707000 1 O O47 1 0.79243600 0.86653700 0.10041600 1 O O48 1 0.43847400 0.74982000 0.60707000 1 O O49 1 0.93847400 0.25018000 0.89293000 1 O O50 1 0.56152600 0.25018000 0.39293000 1 O O51 1 0.29243600 0.13346300 0.39958400 1 " 505727,mp-505727,False,0.0,-0.4034238058333332,2001,"# generated using pymatgen data_NClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23503200 _cell_length_b 5.49458600 _cell_length_c 11.52728600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NClO _chemical_formula_sum 'N4 Cl4 O4' _cell_volume 268.23703500 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.67292900 0.25000000 0.67153400 1 N N1 1 0.17292900 0.75000000 0.82846600 1 N N2 1 0.32707100 0.75000000 0.32846600 1 N N3 1 0.82707100 0.25000000 0.17153400 1 Cl Cl4 1 0.55211400 0.25000000 0.84976400 1 Cl Cl5 1 0.05211400 0.75000000 0.65023600 1 Cl Cl6 1 0.44788600 0.75000000 0.15023600 1 Cl Cl7 1 0.94788600 0.25000000 0.34976400 1 O O8 1 0.45824600 0.25000000 0.61148300 1 O O9 1 0.95824600 0.75000000 0.88851700 1 O O10 1 0.54175400 0.75000000 0.38851700 1 O O11 1 0.04175400 0.25000000 0.11148300 1 " 505721,mp-505721,False,0.0,-1.4252510015624997,2001,"# generated using pymatgen data_Rb3VS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55534300 _cell_length_b 9.57516800 _cell_length_c 11.14378800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3VS4 _chemical_formula_sum 'Rb12 V4 S16' _cell_volume 1019.58990111 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.04677200 0.79171600 0.45673100 1 Rb Rb1 1 0.45322800 0.29171600 0.54326900 1 Rb Rb2 1 0.54677200 0.70828400 0.04326900 1 Rb Rb3 1 0.95322800 0.20828400 0.95673100 1 Rb Rb4 1 0.95322800 0.20828400 0.54326900 1 Rb Rb5 1 0.54677200 0.70828400 0.45673100 1 Rb Rb6 1 0.45322800 0.29171600 0.95673100 1 Rb Rb7 1 0.04677200 0.79171600 0.04326900 1 Rb Rb8 1 0.14624000 0.58786000 0.75000000 1 Rb Rb9 1 0.35376000 0.08786000 0.25000000 1 Rb Rb10 1 0.64624000 0.91214000 0.75000000 1 Rb Rb11 1 0.85376000 0.41214000 0.25000000 1 V V12 1 0.78008900 0.98311700 0.25000000 1 V V13 1 0.71991100 0.48311700 0.75000000 1 V V14 1 0.28008900 0.51688300 0.25000000 1 V V15 1 0.21991100 0.01688300 0.75000000 1 S S16 1 0.79428000 0.75742700 0.25000000 1 S S17 1 0.70572000 0.25742700 0.75000000 1 S S18 1 0.29428000 0.74257300 0.25000000 1 S S19 1 0.20572000 0.24257300 0.75000000 1 S S20 1 0.01002800 0.92916100 0.75000000 1 S S21 1 0.48997200 0.42916100 0.25000000 1 S S22 1 0.51002800 0.57083900 0.75000000 1 S S23 1 0.98997200 0.07083900 0.25000000 1 S S24 1 0.32855500 0.95106300 0.58946200 1 S S25 1 0.17144500 0.45106300 0.41053800 1 S S26 1 0.82855500 0.54893700 0.91053800 1 S S27 1 0.67144500 0.04893700 0.08946200 1 S S28 1 0.67144500 0.04893700 0.41053800 1 S S29 1 0.82855500 0.54893700 0.58946200 1 S S30 1 0.17144500 0.45106300 0.08946200 1 S S31 1 0.32855500 0.95106300 0.91053800 1 " 505720,mp-505720,False,0.0,-0.6193734083333325,2001,"# generated using pymatgen data_Ho4NiB14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21023800 _cell_length_b 7.21023800 _cell_length_c 7.47218000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho4NiB14 _chemical_formula_sum 'Ho8 Ni2 B28' _cell_volume 388.46019698 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.19373400 0.33175200 0.00000000 1 Ho Ho1 1 0.66824800 0.19373400 0.00000000 1 Ho Ho2 1 0.33175200 0.80626600 0.00000000 1 Ho Ho3 1 0.69373400 0.16824800 0.50000000 1 Ho Ho4 1 0.30626600 0.83175200 0.50000000 1 Ho Ho5 1 0.80626600 0.66824800 0.00000000 1 Ho Ho6 1 0.83175200 0.69373400 0.50000000 1 Ho Ho7 1 0.16824800 0.30626600 0.50000000 1 Ni Ni8 1 0.00000000 0.00000000 0.00000000 1 Ni Ni9 1 0.50000000 0.50000000 0.50000000 1 B B10 1 0.17468900 0.03936100 0.23229100 1 B B11 1 0.96063900 0.17468900 0.23229100 1 B B12 1 0.03936100 0.82531100 0.23229100 1 B B13 1 0.67468900 0.46063900 0.26770900 1 B B14 1 0.32531100 0.53936100 0.26770900 1 B B15 1 0.82531100 0.96063900 0.23229100 1 B B16 1 0.53936100 0.67468900 0.26770900 1 B B17 1 0.46063900 0.32531100 0.26770900 1 B B18 1 0.82531100 0.96063900 0.76770900 1 B B19 1 0.03936100 0.82531100 0.76770900 1 B B20 1 0.96063900 0.17468900 0.76770900 1 B B21 1 0.32531100 0.53936100 0.73229100 1 B B22 1 0.67468900 0.46063900 0.73229100 1 B B23 1 0.17468900 0.03936100 0.76770900 1 B B24 1 0.46063900 0.32531100 0.73229100 1 B B25 1 0.53936100 0.67468900 0.73229100 1 B B26 1 0.08927900 0.58927900 0.25000000 1 B B27 1 0.41072100 0.08927900 0.25000000 1 B B28 1 0.58927900 0.91072100 0.25000000 1 B B29 1 0.91072100 0.41072100 0.25000000 1 B B30 1 0.91072100 0.41072100 0.75000000 1 B B31 1 0.58927900 0.91072100 0.75000000 1 B B32 1 0.41072100 0.08927900 0.75000000 1 B B33 1 0.08927900 0.58927900 0.75000000 1 B B34 1 0.00000000 0.00000000 0.38885000 1 B B35 1 0.50000000 0.50000000 0.11115000 1 B B36 1 0.00000000 0.00000000 0.61115000 1 B B37 1 0.50000000 0.50000000 0.88885000 1 " 505717,mp-505717,False,0.05739895275000073,-2.412462750666667,2001,"# generated using pymatgen data_LiV6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.37579651 _cell_length_b 11.37579651 _cell_length_c 12.01010363 _cell_angle_alpha 69.68584958 _cell_angle_beta 69.68584958 _cell_angle_gamma 19.03617685 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV6O13 _chemical_formula_sum 'Li2 V12 O26' _cell_volume 474.48380924 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.81529600 0.81529600 0.75984200 1 Li Li1 1 0.18470400 0.18470400 0.24015800 1 V V2 1 0.77496000 0.77496000 0.07452700 1 V V3 1 0.22504000 0.22504000 0.92547300 1 V V4 1 0.24797400 0.24797400 0.60470600 1 V V5 1 0.75202600 0.75202600 0.39529400 1 V V6 1 0.94815700 0.94815700 0.96350200 1 V V7 1 0.05184300 0.05184300 0.03649800 1 V V8 1 0.42929100 0.42929100 0.48313000 1 V V9 1 0.57070900 0.57070900 0.51687000 1 V V10 1 0.92730000 0.92730000 0.28701300 1 V V11 1 0.07270000 0.07270000 0.71298700 1 V V12 1 0.43580000 0.43580000 0.77395400 1 V V13 1 0.56420000 0.56420000 0.22604600 1 O O14 1 0.75285600 0.75285600 0.92710300 1 O O15 1 0.24714400 0.24714400 0.07289700 1 O O16 1 0.24854200 0.24854200 0.43752200 1 O O17 1 0.75145800 0.75145800 0.56247800 1 O O18 1 0.93882600 0.93882600 0.44340600 1 O O19 1 0.06117400 0.06117400 0.55659400 1 O O20 1 0.44687000 0.44687000 0.93366200 1 O O21 1 0.55313000 0.55313000 0.06633800 1 O O22 1 0.95784100 0.95784100 0.78692600 1 O O23 1 0.04215900 0.04215900 0.21307400 1 O O24 1 0.44951000 0.44951000 0.30411100 1 O O25 1 0.55049000 0.55049000 0.69588900 1 O O26 1 0.74914900 0.74914900 0.24844600 1 O O27 1 0.25085100 0.25085100 0.75155400 1 O O28 1 0.85515700 0.85515700 0.02635100 1 O O29 1 0.14484300 0.14484300 0.97364900 1 O O30 1 0.34929500 0.34929500 0.54791600 1 O O31 1 0.65070500 0.65070500 0.45208400 1 O O32 1 0.84688000 0.84688000 0.32778500 1 O O33 1 0.15312000 0.15312000 0.67221500 1 O O34 1 0.35645900 0.35645900 0.80627200 1 O O35 1 0.64354100 0.64354100 0.19372800 1 O O36 1 0.95565700 0.95565700 0.11014800 1 O O37 1 0.04434300 0.04434300 0.88985200 1 O O38 1 0.45807000 0.45807000 0.60188300 1 O O39 1 0.54193000 0.54193000 0.39811700 1 " 18551,mp-18551,False,0.022065506750001518,-2.471287666166667,2001,"# generated using pymatgen data_Cr3BO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47988600 _cell_length_b 8.57687800 _cell_length_c 10.10055700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr3BO6 _chemical_formula_sum 'Cr12 B4 O24' _cell_volume 388.09810218 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.47393800 0.75000000 0.90685000 1 Cr Cr1 1 0.97393800 0.25000000 0.59315000 1 Cr Cr2 1 0.52606200 0.25000000 0.09315000 1 Cr Cr3 1 0.02606200 0.75000000 0.40685000 1 Cr Cr4 1 0.50250300 0.43073700 0.36977900 1 Cr Cr5 1 0.00250300 0.56926300 0.13022100 1 Cr Cr6 1 0.49749700 0.93073700 0.63022100 1 Cr Cr7 1 0.99749700 0.06926300 0.86977900 1 Cr Cr8 1 0.49749700 0.56926300 0.63022100 1 Cr Cr9 1 0.99749700 0.43073700 0.86977900 1 Cr Cr10 1 0.50250300 0.06926300 0.36977900 1 Cr Cr11 1 0.00250300 0.93073700 0.13022100 1 B B12 1 0.08134200 0.25000000 0.27716100 1 B B13 1 0.91865800 0.75000000 0.72283900 1 B B14 1 0.41865800 0.25000000 0.77716100 1 B B15 1 0.58134200 0.75000000 0.22283900 1 O O16 1 0.78278300 0.75000000 0.58458200 1 O O17 1 0.28278300 0.25000000 0.91541800 1 O O18 1 0.21721700 0.25000000 0.41541800 1 O O19 1 0.71721700 0.75000000 0.08458200 1 O O20 1 0.76503100 0.42138400 0.03074400 1 O O21 1 0.26503100 0.57861600 0.46925600 1 O O22 1 0.23496900 0.92138400 0.96925600 1 O O23 1 0.73496900 0.07861600 0.53074400 1 O O24 1 0.25587500 0.75000000 0.22466300 1 O O25 1 0.24412500 0.75000000 0.72466300 1 O O26 1 0.75587500 0.25000000 0.27533700 1 O O27 1 0.74412500 0.25000000 0.77533700 1 O O28 1 0.72843900 0.88854500 0.28975100 1 O O29 1 0.22843900 0.11145500 0.21024900 1 O O30 1 0.27156100 0.38854500 0.71024900 1 O O31 1 0.77156100 0.61145500 0.78975100 1 O O32 1 0.27156100 0.11145500 0.71024900 1 O O33 1 0.77156100 0.88854500 0.78975100 1 O O34 1 0.72843900 0.61145500 0.28975100 1 O O35 1 0.22843900 0.38854500 0.21024900 1 O O36 1 0.26503100 0.92138400 0.46925600 1 O O37 1 0.76503100 0.07861600 0.03074400 1 O O38 1 0.73496900 0.42138400 0.53074400 1 O O39 1 0.23496900 0.57861600 0.96925600 1 " 1196014,mp-1196014,False,0.3536931497222202,-2.328202476666667,2001,"# generated using pymatgen data_BaAl2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53875500 _cell_length_b 9.83075500 _cell_length_c 10.98332200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAl2O6 _chemical_formula_sum 'Ba4 Al8 O24' _cell_volume 598.04345802 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.62190900 0.95829400 0.33343300 1 Ba Ba1 1 0.37809100 0.04170600 0.83343300 1 Ba Ba2 1 0.87809100 0.45829400 0.83343300 1 Ba Ba3 1 0.12190900 0.54170600 0.33343300 1 Al Al4 1 0.61071900 0.65721500 0.15051700 1 Al Al5 1 0.38928100 0.34278500 0.65051700 1 Al Al6 1 0.88928100 0.15721500 0.65051700 1 Al Al7 1 0.11071900 0.84278500 0.15051700 1 Al Al8 1 0.67595400 0.32931900 0.18475500 1 Al Al9 1 0.32404600 0.67068100 0.68475500 1 Al Al10 1 0.82404600 0.82931900 0.68475500 1 Al Al11 1 0.17595400 0.17068100 0.18475500 1 O O12 1 0.61034400 0.49742200 0.22445500 1 O O13 1 0.38965600 0.50257800 0.72445500 1 O O14 1 0.88965600 0.99742200 0.72445500 1 O O15 1 0.11034400 0.00257800 0.22445500 1 O O16 1 0.61992500 0.60183400 0.99571700 1 O O17 1 0.38007500 0.39816600 0.49571700 1 O O18 1 0.88007500 0.10183400 0.49571700 1 O O19 1 0.11992500 0.89816600 0.99571700 1 O O20 1 0.35611300 0.74631200 0.20091400 1 O O21 1 0.64388700 0.25368800 0.70091400 1 O O22 1 0.14388700 0.24631200 0.70091400 1 O O23 1 0.85611300 0.75368800 0.20091400 1 O O24 1 0.59118800 0.11266700 0.08123100 1 O O25 1 0.40881200 0.88733300 0.58123100 1 O O26 1 0.90881200 0.61266700 0.58123100 1 O O27 1 0.09118800 0.38733300 0.08123100 1 O O28 1 0.46186800 0.21484000 0.24978500 1 O O29 1 0.53813200 0.78516000 0.74978500 1 O O30 1 0.03813200 0.71484000 0.74978500 1 O O31 1 0.96186800 0.28516000 0.24978500 1 O O32 1 0.79608400 0.81110400 0.52119200 1 O O33 1 0.20391600 0.18889600 0.02119200 1 O O34 1 0.70391600 0.31110400 0.02119200 1 O O35 1 0.29608400 0.68889600 0.52119200 1 " 19134,mp-19134,False,0.0,-2.8719044512878793,2001,"# generated using pymatgen data_CaCrP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19081336 _cell_length_b 6.60707231 _cell_length_c 14.76285364 _cell_angle_alpha 81.98964282 _cell_angle_beta 88.26872102 _cell_angle_gamma 68.61530693 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCrP2O7 _chemical_formula_sum 'Ca4 Cr4 P8 O28' _cell_volume 556.64918921 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.29680600 0.71324500 0.31784200 1 Ca Ca1 1 0.29680300 0.71325300 0.81784100 1 Ca Ca2 1 0.70320200 0.28674400 0.18215900 1 Ca Ca3 1 0.70318900 0.28675300 0.68216000 1 Cr Cr4 1 0.26781200 0.12520200 0.58569200 1 Cr Cr5 1 0.73219000 0.87479700 0.91430500 1 Cr Cr6 1 0.26781500 0.12520900 0.08569800 1 Cr Cr7 1 0.73218800 0.87480100 0.41429300 1 P P8 1 0.16499500 0.65828000 0.05895300 1 P P9 1 0.16501300 0.65828200 0.55895700 1 P P10 1 0.83500400 0.34172200 0.44104600 1 P P11 1 0.83498400 0.34172300 0.94104300 1 P P12 1 0.23511500 0.21894100 0.31052500 1 P P13 1 0.23511200 0.21891800 0.81052000 1 P P14 1 0.76488400 0.78105900 0.18947500 1 P P15 1 0.76489000 0.78108300 0.68948000 1 O O16 1 0.07574600 0.73499300 0.45873200 1 O O17 1 0.07575000 0.73499300 0.95873200 1 O O18 1 0.92425100 0.26500900 0.04127200 1 O O19 1 0.92424600 0.26501300 0.54126800 1 O O20 1 0.25317800 0.81464900 0.09839300 1 O O21 1 0.25317800 0.81463800 0.59838400 1 O O22 1 0.74681600 0.18534700 0.40160900 1 O O23 1 0.74681600 0.18535600 0.90161200 1 O O24 1 0.33622700 0.41943800 0.07228300 1 O O25 1 0.33622100 0.41945200 0.57227500 1 O O26 1 0.66376500 0.58056600 0.42771900 1 O O27 1 0.66377700 0.58054900 0.92772200 1 O O28 1 0.63849200 0.62907200 0.22636200 1 O O29 1 0.63848500 0.62905900 0.72636300 1 O O30 1 0.36151500 0.37093200 0.27364200 1 O O31 1 0.36151200 0.37093200 0.77364100 1 O O32 1 0.09899800 0.16525500 0.23863900 1 O O33 1 0.09902000 0.16525800 0.73864400 1 O O34 1 0.90099800 0.83474000 0.26136200 1 O O35 1 0.90098200 0.83474400 0.76135900 1 O O36 1 0.06193600 0.35128700 0.38388600 1 O O37 1 0.06193200 0.35128800 0.88388800 1 O O38 1 0.93807200 0.64870800 0.11611300 1 O O39 1 0.93808200 0.64870200 0.61610900 1 O O40 1 0.60363400 0.99999400 0.13564100 1 O O41 1 0.60364700 0.99998400 0.63564400 1 O O42 1 0.39636700 0.00000500 0.36435900 1 O O43 1 0.39636200 0.00001500 0.86435800 1 " 542995,mp-542995,False,0.0,-0.4184184517241373,2001,"# generated using pymatgen data_Nb6Fe16Si7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94442530 _cell_length_b 7.94442530 _cell_length_c 7.94442530 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6Fe16Si7 _chemical_formula_sum 'Nb6 Fe16 Si7' _cell_volume 354.54589308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.79581500 0.20418500 0.79581500 1 Nb Nb1 1 0.79581500 0.79581500 0.20418500 1 Nb Nb2 1 0.20418500 0.79581500 0.20418500 1 Nb Nb3 1 0.20418500 0.20418500 0.79581500 1 Nb Nb4 1 0.20418500 0.79581500 0.79581500 1 Nb Nb5 1 0.79581500 0.20418500 0.20418500 1 Fe Fe6 1 0.86002300 0.37999200 0.37999200 1 Fe Fe7 1 0.62000800 0.62000800 0.13997700 1 Fe Fe8 1 0.37999200 0.37999200 0.86002300 1 Fe Fe9 1 0.82613700 0.52159000 0.82613700 1 Fe Fe10 1 0.82613700 0.82613700 0.82613700 1 Fe Fe11 1 0.82613700 0.82613700 0.52159000 1 Fe Fe12 1 0.37999200 0.37999200 0.37999200 1 Fe Fe13 1 0.13997700 0.62000800 0.62000800 1 Fe Fe14 1 0.62000800 0.62000800 0.62000800 1 Fe Fe15 1 0.17386300 0.17386300 0.17386300 1 Fe Fe16 1 0.17386300 0.47841000 0.17386300 1 Fe Fe17 1 0.52159000 0.82613700 0.82613700 1 Fe Fe18 1 0.62000800 0.13997700 0.62000800 1 Fe Fe19 1 0.17386300 0.17386300 0.47841000 1 Fe Fe20 1 0.37999200 0.86002300 0.37999200 1 Fe Fe21 1 0.47841000 0.17386300 0.17386300 1 Si Si22 1 0.50000000 0.00000000 0.00000000 1 Si Si23 1 0.00000000 0.50000000 0.00000000 1 Si Si24 1 0.50000000 0.50000000 0.00000000 1 Si Si25 1 0.50000000 0.50000000 0.50000000 1 Si Si26 1 0.00000000 0.50000000 0.50000000 1 Si Si27 1 0.00000000 0.00000000 0.50000000 1 Si Si28 1 0.50000000 0.00000000 0.50000000 1 " 19131,mp-19131,False,0.0,-2.514293998405173,2001,"# generated using pymatgen data_LiMnBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38936600 _cell_length_b 8.27042000 _cell_length_c 8.86599350 _cell_angle_alpha 117.80167259 _cell_angle_beta 68.87953920 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMnBO3 _chemical_formula_sum 'Li6 Mn6 B6 O18' _cell_volume 378.48050003 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.89146800 0.70142900 0.71706500 1 Li Li1 1 0.39146800 0.70142900 0.71706500 1 Li Li2 1 0.75781800 0.28293500 0.98436500 1 Li Li3 1 0.25781800 0.28293500 0.98436500 1 Li Li4 1 0.10071500 0.01563500 0.29857100 1 Li Li5 1 0.60071500 0.01563500 0.29857100 1 Mn Mn6 1 0.49475900 0.63888100 0.01048200 1 Mn Mn7 1 0.18580000 0.98951800 0.62839900 1 Mn Mn8 1 0.31944100 0.37160100 0.36111900 1 Mn Mn9 1 0.99475900 0.63888100 0.01048200 1 Mn Mn10 1 0.68580000 0.98951800 0.62839900 1 Mn Mn11 1 0.81944100 0.37160100 0.36111900 1 B B12 1 0.91666700 0.33333300 0.66666700 1 B B13 1 0.41666700 0.33333300 0.66666700 1 B B14 1 0.00000000 0.00000000 0.00000000 1 B B15 1 0.50000000 0.00000000 0.00000000 1 B B16 1 0.08333300 0.66666700 0.33333300 1 B B17 1 0.58333300 0.66666700 0.33333300 1 O O18 1 0.96080900 0.13965400 0.57838100 1 O O19 1 0.46080900 0.13965400 0.57838100 1 O O20 1 0.81982700 0.43872700 0.86034600 1 O O21 1 0.31982700 0.43872700 0.86034600 1 O O22 1 0.96936300 0.42161900 0.56127300 1 O O23 1 0.46936300 0.42161900 0.56127300 1 O O24 1 0.53929000 0.11501400 0.92142000 1 O O25 1 0.03929000 0.11501400 0.92142000 1 O O26 1 0.55750700 0.80640600 0.88498600 1 O O27 1 0.05750700 0.80640600 0.88498600 1 O O28 1 0.90320300 0.07858000 0.19359400 1 O O29 1 0.40320300 0.07858000 0.19359400 1 O O30 1 0.13952900 0.74791900 0.22094300 1 O O31 1 0.63952900 0.74791900 0.22094300 1 O O32 1 0.12395900 0.47302400 0.25208200 1 O O33 1 0.62395900 0.47302400 0.25208200 1 O O34 1 0.98651200 0.77905700 0.52697600 1 O O35 1 0.48651200 0.77905700 0.52697600 1 " 1095622,mp-1095622,False,0.01381457727272739,-2.4522589181818195,2001,"# generated using pymatgen data_Zr(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90822045 _cell_length_b 5.90822045 _cell_length_c 6.03398977 _cell_angle_alpha 88.40338677 _cell_angle_beta 88.40338677 _cell_angle_gamma 61.06527790 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(MoO4)2 _chemical_formula_sum 'Zr1 Mo2 O8' _cell_volume 184.23993648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.32876100 0.32876100 0.71045600 1 Mo Mo2 1 0.67123900 0.67123900 0.28954400 1 O O3 1 0.35449200 0.85606900 0.16418200 1 O O4 1 0.85606900 0.35449200 0.16418200 1 O O5 1 0.64550800 0.14393100 0.83581800 1 O O6 1 0.14393100 0.64550800 0.83581800 1 O O7 1 0.15063800 0.15063800 0.74991700 1 O O8 1 0.84936200 0.84936200 0.25008300 1 O O9 1 0.36207200 0.36207200 0.42753900 1 O O10 1 0.63792800 0.63792800 0.57246100 1 " 545974,mp-545974,False,0.010665069999993726,-3.1101355288888883,2001,"# generated using pymatgen data_AlPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33597397 _cell_length_b 5.33597397 _cell_length_c 8.71484300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999959 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPO4 _chemical_formula_sum 'Al2 P2 O8' _cell_volume 214.89069243 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.66666700 0.33333300 0.56205800 1 Al Al1 1 0.33333300 0.66666700 0.06205800 1 P P2 1 0.33333300 0.66666700 0.43696900 1 P P3 1 0.66666700 0.33333300 0.93696900 1 O O4 1 0.51067000 0.02134000 0.99541300 1 O O5 1 0.48933000 0.51067000 0.49541300 1 O O6 1 0.48933000 0.97866000 0.49541300 1 O O7 1 0.66666700 0.33333300 0.76153200 1 O O8 1 0.33333300 0.66666700 0.26153200 1 O O9 1 0.97866000 0.48933000 0.99541300 1 O O10 1 0.51067000 0.48933000 0.99541300 1 O O11 1 0.02134000 0.51067000 0.49541300 1 " 22175,mp-22175,False,0.08002215935374046,-0.672991779464286,2001,"# generated using pymatgen data_EuC2(SN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04419998 _cell_length_b 6.04419998 _cell_length_c 8.12078869 _cell_angle_alpha 88.99991860 _cell_angle_beta 88.99991860 _cell_angle_gamma 64.45454682 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuC2(SN)2 _chemical_formula_sum 'Eu2 C4 S4 N4' _cell_volume 267.61296528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.91217500 0.08782500 0.75000000 1 Eu Eu1 1 0.08782500 0.91217500 0.25000000 1 C C2 1 0.51329500 0.24795600 0.10154000 1 C C3 1 0.24795600 0.51329500 0.60154000 1 C C4 1 0.48670500 0.75204400 0.89846000 1 C C5 1 0.75204400 0.48670500 0.39846000 1 S S6 1 0.76505400 0.64010000 0.82664600 1 S S7 1 0.35990000 0.23494600 0.67335400 1 S S8 1 0.23494600 0.35990000 0.17335400 1 S S9 1 0.64010000 0.76505400 0.32664600 1 N N10 1 0.71924100 0.16169400 0.05001600 1 N N11 1 0.16169400 0.71924100 0.55001600 1 N N12 1 0.83830600 0.28075900 0.44998400 1 N N13 1 0.28075900 0.83830600 0.94998400 1 " 570850,mp-570850,False,0.0,-0.5623298493055552,2001,"# generated using pymatgen data_LiCa2InGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45844900 _cell_length_b 7.27825700 _cell_length_c 16.96051200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCa2InGe2 _chemical_formula_sum 'Li4 Ca8 In4 Ge8' _cell_volume 550.36416470 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.98691900 0.06761300 1 Li Li1 1 0.75000000 0.51308100 0.56761300 1 Li Li2 1 0.25000000 0.48691900 0.43238700 1 Li Li3 1 0.75000000 0.01308100 0.93238700 1 Ca Ca4 1 0.75000000 0.15740900 0.43767200 1 Ca Ca5 1 0.25000000 0.99101300 0.77921000 1 Ca Ca6 1 0.25000000 0.34259100 0.93767200 1 Ca Ca7 1 0.75000000 0.65740900 0.06232800 1 Ca Ca8 1 0.25000000 0.84259100 0.56232800 1 Ca Ca9 1 0.75000000 0.00898700 0.22079000 1 Ca Ca10 1 0.75000000 0.50898700 0.27921000 1 Ca Ca11 1 0.25000000 0.49101300 0.72079000 1 In In12 1 0.25000000 0.34057400 0.15308800 1 In In13 1 0.75000000 0.15942600 0.65308800 1 In In14 1 0.25000000 0.84057400 0.34691200 1 In In15 1 0.75000000 0.65942600 0.84691200 1 Ge Ge16 1 0.25000000 0.22463300 0.31460100 1 Ge Ge17 1 0.25000000 0.27355800 0.56284600 1 Ge Ge18 1 0.75000000 0.72644200 0.43715400 1 Ge Ge19 1 0.75000000 0.27536700 0.81460100 1 Ge Ge20 1 0.75000000 0.77536700 0.68539900 1 Ge Ge21 1 0.75000000 0.22644200 0.06284600 1 Ge Ge22 1 0.25000000 0.77355800 0.93715400 1 Ge Ge23 1 0.25000000 0.72463300 0.18539900 1 " 570855,mp-570855,False,0.0,-0.4462468238888893,2001,"# generated using pymatgen data_SmAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86838158 _cell_length_b 4.86838158 _cell_length_c 7.62548600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999426 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmAgPb _chemical_formula_sum 'Sm2 Ag2 Pb2' _cell_volume 156.51912293 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00149900 1 Sm Sm1 1 0.00000000 0.00000000 0.50149900 1 Ag Ag2 1 0.33333300 0.66666700 0.80941100 1 Ag Ag3 1 0.66666700 0.33333300 0.30941100 1 Pb Pb4 1 0.66666700 0.33333300 0.72209000 1 Pb Pb5 1 0.33333300 0.66666700 0.22209000 1 " 19110,mp-19110,False,0.0,-2.89036653969697,2001,"# generated using pymatgen data_BaCrP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.43988400 _cell_length_b 7.55666781 _cell_length_c 7.69253733 _cell_angle_alpha 103.21865792 _cell_angle_beta 90.97250237 _cell_angle_gamma 94.46791025 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCrP2O7 _chemical_formula_sum 'Ba2 Cr2 P4 O14' _cell_volume 306.70907888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.78918700 0.72322600 0.06838600 1 Ba Ba1 1 0.21081300 0.27677400 0.93161400 1 Cr Cr2 1 0.80807000 0.85333100 0.59828500 1 Cr Cr3 1 0.19193000 0.14666900 0.40171500 1 P P4 1 0.28179500 0.68455200 0.39885800 1 P P5 1 0.71820500 0.31544800 0.60114200 1 P P6 1 0.29919700 0.76506000 0.78656800 1 P P7 1 0.70080300 0.23494000 0.21343200 1 O O8 1 0.54263800 0.77864700 0.39328800 1 O O9 1 0.45736200 0.22135300 0.60671200 1 O O10 1 0.26785400 0.62503800 0.59072600 1 O O11 1 0.73214600 0.37496200 0.40927400 1 O O12 1 0.28371400 0.65099300 0.92607300 1 O O13 1 0.71628600 0.34900700 0.07392700 1 O O14 1 0.22382200 0.51389200 0.25542600 1 O O15 1 0.77617800 0.48610800 0.74457400 1 O O16 1 0.91599700 0.10993000 0.19970700 1 O O17 1 0.08400300 0.89007000 0.80029300 1 O O18 1 0.44831900 0.12507300 0.20392400 1 O O19 1 0.55168100 0.87492700 0.79607600 1 O O20 1 0.91709500 0.17587600 0.59447600 1 O O21 1 0.08290500 0.82412400 0.40552400 1 " 18540,mp-18540,False,0.0025752998484849243,-1.4597843066869125,2001,"# generated using pymatgen data_CsEr2Cu3S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29792233 _cell_length_b 7.29792233 _cell_length_c 16.70246800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.63276701 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEr2Cu3S5 _chemical_formula_sum 'Cs2 Er4 Cu6 S10' _cell_volume 463.03915628 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.93623000 0.06377000 0.25000000 1 Cs Cs1 1 0.06377000 0.93623000 0.75000000 1 Er Er2 1 0.19205600 0.80794400 0.40823200 1 Er Er3 1 0.19205600 0.80794400 0.09176800 1 Er Er4 1 0.80794400 0.19205600 0.59176800 1 Er Er5 1 0.80794400 0.19205600 0.90823200 1 Cu Cu6 1 0.58428300 0.41571700 0.53611000 1 Cu Cu7 1 0.58428300 0.41571700 0.96389000 1 Cu Cu8 1 0.41571700 0.58428300 0.03611000 1 Cu Cu9 1 0.34393100 0.65606900 0.75000000 1 Cu Cu10 1 0.65606900 0.34393100 0.25000000 1 Cu Cu11 1 0.41571700 0.58428300 0.46389000 1 S S12 1 0.82980400 0.17019600 0.06823500 1 S S13 1 0.43722700 0.56277300 0.89153200 1 S S14 1 0.43722700 0.56277300 0.60846800 1 S S15 1 0.56277300 0.43722700 0.39153200 1 S S16 1 0.23164000 0.76836000 0.25000000 1 S S17 1 0.76836000 0.23164000 0.75000000 1 S S18 1 0.56277300 0.43722700 0.10846800 1 S S19 1 0.17019600 0.82980400 0.93176500 1 S S20 1 0.17019600 0.82980400 0.56823500 1 S S21 1 0.82980400 0.17019600 0.43176500 1 " 542078,mp-542078,False,0.0,-1.178077328881076,2001,"# generated using pymatgen data_K2LaP2Se7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34274900 _cell_length_b 9.61446800 _cell_length_c 22.32902640 _cell_angle_alpha 71.15978148 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2LaP2Se7 _chemical_formula_sum 'K8 La4 P8 Se28' _cell_volume 1491.89730332 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.51006800 0.75299800 0.49090900 1 K K1 1 0.01006800 0.24700200 0.00909100 1 K K2 1 0.48993200 0.24700200 0.50909100 1 K K3 1 0.98993200 0.75299800 0.99090900 1 K K4 1 0.04940800 0.84152300 0.31696400 1 K K5 1 0.54940800 0.15847700 0.18303600 1 K K6 1 0.95059200 0.15847700 0.68303600 1 K K7 1 0.45059200 0.84152300 0.81696400 1 La La8 1 0.97059600 0.34453100 0.35007100 1 La La9 1 0.47059600 0.65546900 0.14992900 1 La La10 1 0.02940400 0.65546900 0.64992900 1 La La11 1 0.52940400 0.34453100 0.85007100 1 P P12 1 0.51578000 0.57403700 0.33046000 1 P P13 1 0.01578000 0.42596300 0.16954000 1 P P14 1 0.48422000 0.42596300 0.66954000 1 P P15 1 0.98422000 0.57403700 0.83046000 1 P P16 1 0.98851900 0.03812400 0.54258600 1 P P17 1 0.48851900 0.96187600 0.95741400 1 P P18 1 0.01148100 0.96187600 0.45741400 1 P P19 1 0.51148100 0.03812400 0.04258500 1 Se Se20 1 0.95565500 0.27783600 0.50270200 1 Se Se21 1 0.45565500 0.72216400 0.99729800 1 Se Se22 1 0.04434500 0.72216400 0.49729800 1 Se Se23 1 0.54434500 0.27783600 0.00270200 1 Se Se24 1 0.27691600 0.51337800 0.39505700 1 Se Se25 1 0.77691600 0.48662200 0.10494300 1 Se Se26 1 0.72308400 0.48662200 0.60494300 1 Se Se27 1 0.22308400 0.51337800 0.89505700 1 Se Se28 1 0.58800300 0.41347000 0.28011300 1 Se Se29 1 0.08800300 0.58653000 0.21988700 1 Se Se30 1 0.41199700 0.58653000 0.71988700 1 Se Se31 1 0.91199700 0.41347000 0.78011300 1 Se Se32 1 0.96741500 0.20931700 0.24352500 1 Se Se33 1 0.46741500 0.79068300 0.25647500 1 Se Se34 1 0.03258500 0.79068300 0.75647500 1 Se Se35 1 0.53258500 0.20931700 0.74352500 1 Se Se36 1 0.76414200 0.04349900 0.40022500 1 Se Se37 1 0.26414200 0.95650100 0.09977500 1 Se Se38 1 0.23585800 0.95650100 0.59977500 1 Se Se39 1 0.73585800 0.04349900 0.90022500 1 Se Se40 1 0.24946900 0.07656400 0.40344100 1 Se Se41 1 0.74946900 0.92343600 0.09655900 1 Se Se42 1 0.75053100 0.92343600 0.59655900 1 Se Se43 1 0.25053100 0.07656400 0.90344100 1 Se Se44 1 0.75284600 0.57947600 0.39150700 1 Se Se45 1 0.25284600 0.42052400 0.10849300 1 Se Se46 1 0.24715400 0.42052400 0.60849300 1 Se Se47 1 0.74715400 0.57947600 0.89150700 1 " 19108,mp-19108,False,0.0,-2.7775446582931034,2001,"# generated using pymatgen data_Ca2MnWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52042864 _cell_length_b 5.73841100 _cell_length_c 7.92132275 _cell_angle_alpha 90.00024279 _cell_angle_beta 90.30572754 _cell_angle_gamma 89.99997913 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnWO6 _chemical_formula_sum 'Ca4 Mn2 W2 O12' _cell_volume 250.93195879 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.98557700 0.05597400 0.25351800 1 Ca Ca1 1 0.51442400 0.55597600 0.24648600 1 Ca Ca2 1 0.01442300 0.94402700 0.74648300 1 Ca Ca3 1 0.48557600 0.44402500 0.75351500 1 Mn Mn4 1 0.99999800 0.50000600 0.49999200 1 Mn Mn5 1 0.50000100 0.99999400 0.99999800 1 W W6 1 0.50000100 0.00000000 0.50000100 1 W W7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.68095000 0.28236200 0.44056000 1 O O9 1 0.81905400 0.78235800 0.05944100 1 O O10 1 0.31905000 0.71763800 0.55944100 1 O O11 1 0.18094700 0.21764100 0.94056000 1 O O12 1 0.21258500 0.18662500 0.54859800 1 O O13 1 0.28741200 0.68662000 0.95140300 1 O O14 1 0.78741600 0.81337500 0.45140200 1 O O15 1 0.71258700 0.31337900 0.04859900 1 O O16 1 0.10330700 0.46041700 0.23512700 1 O O17 1 0.39669300 0.96041800 0.26487600 1 O O18 1 0.60330700 0.03958200 0.73512500 1 O O19 1 0.89669400 0.53958300 0.76487400 1 " 542081,mp-542081,False,0.0,-1.3590802476701391,2001,"# generated using pymatgen data_K2LaP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93051800 _cell_length_b 9.27786300 _cell_length_c 21.35217667 _cell_angle_alpha 71.13974000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2LaP2S7 _chemical_formula_sum 'K8 La4 P8 S28' _cell_volume 1299.23928025 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.53014300 0.34026000 0.31032200 1 K K1 1 0.03014300 0.65974000 0.18967800 1 K K2 1 0.46985700 0.65974000 0.68967800 1 K K3 1 0.96985700 0.34026000 0.81032200 1 K K4 1 0.01249900 0.24830000 0.48974400 1 K K5 1 0.51249900 0.75170000 0.01025600 1 K K6 1 0.98750100 0.75170000 0.51025600 1 K K7 1 0.48750100 0.24830000 0.98974400 1 La La8 1 0.47342500 0.83939400 0.34953200 1 La La9 1 0.97342500 0.16060600 0.15046800 1 La La10 1 0.52657500 0.16060600 0.65046800 1 La La11 1 0.02657500 0.83939400 0.84953200 1 P P12 1 0.01694000 0.07227500 0.33078000 1 P P13 1 0.51694000 0.92772500 0.16922000 1 P P14 1 0.98306000 0.92772500 0.66922000 1 P P15 1 0.48306000 0.07227500 0.83078000 1 P P16 1 0.51079300 0.46046900 0.45608800 1 P P17 1 0.01079300 0.53953100 0.04391200 1 P P18 1 0.48920700 0.53953100 0.54391200 1 P P19 1 0.98920700 0.46046900 0.95608800 1 S S20 1 0.46617400 0.76796400 0.50551300 1 S S21 1 0.96617400 0.23203600 0.99448700 1 S S22 1 0.53382600 0.23203600 0.49448700 1 S S23 1 0.03382600 0.76796400 0.00551300 1 S S24 1 0.07378000 0.91726700 0.28179000 1 S S25 1 0.57378000 0.08273300 0.21821000 1 S S26 1 0.92622000 0.08273300 0.71821000 1 S S27 1 0.42622000 0.91726700 0.78179000 1 S S28 1 0.48814100 0.71620000 0.23918200 1 S S29 1 0.98814100 0.28380000 0.26081800 1 S S30 1 0.51185900 0.28380000 0.76081800 1 S S31 1 0.01185900 0.71620000 0.73918200 1 S S32 1 0.77709000 0.02184500 0.38977500 1 S S33 1 0.27709000 0.97815500 0.11022500 1 S S34 1 0.22291000 0.97815500 0.61022500 1 S S35 1 0.72291000 0.02184500 0.88977500 1 S S36 1 0.26836200 0.54002300 0.40127700 1 S S37 1 0.76836200 0.45997700 0.09872300 1 S S38 1 0.73163800 0.45997700 0.59872300 1 S S39 1 0.23163800 0.54002300 0.90127700 1 S S40 1 0.74420400 0.56872400 0.40369900 1 S S41 1 0.24420400 0.43127600 0.09630100 1 S S42 1 0.25579600 0.43127600 0.59630100 1 S S43 1 0.75579600 0.56872400 0.90369900 1 S S44 1 0.24656500 0.06630600 0.39158400 1 S S45 1 0.74656500 0.93369400 0.10841600 1 S S46 1 0.75343500 0.93369400 0.60841600 1 S S47 1 0.25343500 0.06630600 0.89158400 1 " 542295,mp-542295,False,0.025773070357145045,-2.397205002364532,2001,"# generated using pymatgen data_NaYbGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42041700 _cell_length_b 6.54027200 _cell_length_c 11.58707300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYbGeO4 _chemical_formula_sum 'Na4 Yb4 Ge4 O16' _cell_volume 410.77334269 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.50000000 0.50000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Na Na3 1 0.50000000 0.00000000 0.00000000 1 Yb Yb4 1 0.49545600 0.25000000 0.27418300 1 Yb Yb5 1 0.00454400 0.25000000 0.77418300 1 Yb Yb6 1 0.50454400 0.75000000 0.72581700 1 Yb Yb7 1 0.99545600 0.75000000 0.22581700 1 Ge Ge8 1 0.05164600 0.25000000 0.10044300 1 Ge Ge9 1 0.44835400 0.25000000 0.60044300 1 Ge Ge10 1 0.94835400 0.75000000 0.89955700 1 Ge Ge11 1 0.55164600 0.75000000 0.39955700 1 O O12 1 0.22962600 0.75000000 0.39238800 1 O O13 1 0.79547700 0.95949600 0.83067800 1 O O14 1 0.29547700 0.45949600 0.66932200 1 O O15 1 0.67792200 0.75000000 0.54213100 1 O O16 1 0.29547700 0.04050400 0.66932200 1 O O17 1 0.79547700 0.54050400 0.83067800 1 O O18 1 0.32207800 0.25000000 0.45786900 1 O O19 1 0.27037400 0.75000000 0.89238800 1 O O20 1 0.17792200 0.25000000 0.95786900 1 O O21 1 0.70452300 0.54050400 0.33067800 1 O O22 1 0.70452300 0.95949600 0.33067800 1 O O23 1 0.20452300 0.04050400 0.16932200 1 O O24 1 0.82207800 0.75000000 0.04213100 1 O O25 1 0.20452300 0.45949600 0.16932200 1 O O26 1 0.77037400 0.25000000 0.60761200 1 O O27 1 0.72962600 0.25000000 0.10761200 1 " 505743,mp-505743,False,0.0,-2.2996357548809527,2001,"# generated using pymatgen data_GaBPbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98794200 _cell_length_b 7.12029700 _cell_length_c 8.39606700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBPbO4 _chemical_formula_sum 'Ga4 B4 Pb4 O16' _cell_volume 357.97408676 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.50000000 0.00000000 0.00000000 1 Ga Ga2 1 0.50000000 0.50000000 0.50000000 1 Ga Ga3 1 0.00000000 0.50000000 0.50000000 1 B B4 1 0.75000000 0.22225900 0.73583500 1 B B5 1 0.25000000 0.77774100 0.26416500 1 B B6 1 0.75000000 0.72225900 0.76416500 1 B B7 1 0.25000000 0.27774100 0.23583500 1 Pb Pb8 1 0.75000000 0.93606600 0.35707900 1 Pb Pb9 1 0.25000000 0.06393400 0.64292100 1 Pb Pb10 1 0.75000000 0.43606600 0.14292100 1 Pb Pb11 1 0.25000000 0.56393400 0.85707900 1 O O12 1 0.25000000 0.17944700 0.09298000 1 O O13 1 0.75000000 0.82055300 0.90702000 1 O O14 1 0.25000000 0.67944700 0.40702000 1 O O15 1 0.75000000 0.32055300 0.59298000 1 O O16 1 0.25000000 0.89952000 0.88697100 1 O O17 1 0.75000000 0.10048000 0.11302900 1 O O18 1 0.25000000 0.39952000 0.61302900 1 O O19 1 0.75000000 0.60048000 0.38697100 1 O O20 1 0.04845400 0.82845800 0.19328200 1 O O21 1 0.54845400 0.17154200 0.80671800 1 O O22 1 0.45154600 0.32845800 0.30671800 1 O O23 1 0.95154600 0.67154200 0.69328200 1 O O24 1 0.95154600 0.17154200 0.80671800 1 O O25 1 0.45154600 0.82845800 0.19328200 1 O O26 1 0.54845400 0.67154200 0.69328200 1 O O27 1 0.04845400 0.32845800 0.30671800 1 " 568266,mp-568266,False,0.009945888999997266,-1.2146653526666669,2001,"# generated using pymatgen data_Tm2NiAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08664665 _cell_length_b 4.08664665 _cell_length_c 13.80678100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001048 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2NiAs2 _chemical_formula_sum 'Tm4 Ni2 As4' _cell_volume 199.69040512 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.33333300 0.66666700 0.88049200 1 Tm Tm1 1 0.66666700 0.33333300 0.38049200 1 Tm Tm2 1 0.66666700 0.33333300 0.11569400 1 Tm Tm3 1 0.33333300 0.66666700 0.61569400 1 Ni Ni4 1 0.00000000 0.00000000 0.73465500 1 Ni Ni5 1 0.00000000 0.00000000 0.23465500 1 As As6 1 0.00000000 0.00000000 0.50018500 1 As As7 1 0.00000000 0.00000000 0.00018500 1 As As8 1 0.66666700 0.33333300 0.75264300 1 As As9 1 0.33333300 0.66666700 0.25264300 1 " 1194119,mp-1194119,False,0.0009355923333318472,-1.663134188777778,2001,"# generated using pymatgen data_Li2Sn(HO)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23099600 _cell_length_b 5.63315500 _cell_length_c 10.08859130 _cell_angle_alpha 90.00000000 _cell_angle_beta 114.10283627 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Sn(HO)6 _chemical_formula_sum 'Li4 Sn2 H12 O12' _cell_volume 271.36191308 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.06362100 0.73047300 0.65813600 1 Li Li1 1 0.06362100 0.76952700 0.15813600 1 Li Li2 1 0.93637900 0.26952700 0.34186400 1 Li Li3 1 0.93637900 0.23047300 0.84186400 1 Sn Sn4 1 0.50000000 0.00000000 0.00000000 1 Sn Sn5 1 0.50000000 0.50000000 0.50000000 1 H H6 1 0.00330000 0.82247300 0.87942800 1 H H7 1 0.00330000 0.67752700 0.37942800 1 H H8 1 0.99670000 0.17752700 0.12057200 1 H H9 1 0.99670000 0.32247300 0.62057200 1 H H10 1 0.33309700 0.42072400 0.06260500 1 H H11 1 0.33309700 0.07927600 0.56260500 1 H H12 1 0.66690300 0.57927600 0.93739500 1 H H13 1 0.66690300 0.92072400 0.43739500 1 H H14 1 0.55844400 0.75298400 0.23091400 1 H H15 1 0.55844400 0.74701600 0.73091400 1 H H16 1 0.44155600 0.24701600 0.76908600 1 H H17 1 0.44155600 0.25298400 0.26908600 1 O O18 1 0.11400100 0.90635700 0.83416500 1 O O19 1 0.11400100 0.59364300 0.33416500 1 O O20 1 0.88599900 0.09364300 0.16583500 1 O O21 1 0.88599900 0.40635700 0.66583500 1 O O22 1 0.25614400 0.25835300 0.04878500 1 O O23 1 0.25614400 0.24164700 0.54878500 1 O O24 1 0.74385600 0.74164700 0.95121500 1 O O25 1 0.74385600 0.75835300 0.45121500 1 O O26 1 0.41387200 0.75436700 0.13082700 1 O O27 1 0.41387200 0.74563300 0.63082700 1 O O28 1 0.58612800 0.24563300 0.86917300 1 O O29 1 0.58612800 0.25436700 0.36917300 1 " 570771,mp-570771,False,0.0008079439285682,-0.2850668895238095,2001,"# generated using pymatgen data_BaLi2(MgSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11344331 _cell_length_b 9.11344331 _cell_length_c 9.11344386 _cell_angle_alpha 29.11075987 _cell_angle_beta 29.11075987 _cell_angle_gamma 29.11075938 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi2(MgSi)2 _chemical_formula_sum 'Ba1 Li2 Mg2 Si2' _cell_volume 158.48002797 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.42955600 0.42955600 0.42955600 1 Li Li2 1 0.57044400 0.57044400 0.57044400 1 Mg Mg3 1 0.13567800 0.13567800 0.13567800 1 Mg Mg4 1 0.86432200 0.86432200 0.86432200 1 Si Si5 1 0.24210100 0.24210100 0.24210100 1 Si Si6 1 0.75789900 0.75789900 0.75789900 1 " 1102352,mp-1102352,False,0.0,-0.8948265325000003,2001,"# generated using pymatgen data_CeAlIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88600800 _cell_length_b 4.34513600 _cell_length_c 7.96780100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAlIr _chemical_formula_sum 'Ce4 Al4 Ir4' _cell_volume 238.40171533 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.96464600 0.25000000 0.18306300 1 Ce Ce1 1 0.46464600 0.25000000 0.31693700 1 Ce Ce2 1 0.03535400 0.75000000 0.81693700 1 Ce Ce3 1 0.53535400 0.75000000 0.68306300 1 Al Al4 1 0.86220300 0.25000000 0.56241100 1 Al Al5 1 0.36220300 0.25000000 0.93758900 1 Al Al6 1 0.13779700 0.75000000 0.43758900 1 Al Al7 1 0.63779700 0.75000000 0.06241100 1 Ir Ir8 1 0.73825600 0.25000000 0.88323000 1 Ir Ir9 1 0.23825600 0.25000000 0.61677000 1 Ir Ir10 1 0.26174400 0.75000000 0.11677000 1 Ir Ir11 1 0.76174400 0.75000000 0.38323000 1 " 542024,mp-542024,False,0.0,-0.8908090585833321,2001,"# generated using pymatgen data_Sc2GaB2Rh5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.34747600 _cell_length_b 9.34747600 _cell_length_c 3.08165800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2GaB2Rh5 _chemical_formula_sum 'Sc4 Ga2 B4 Rh10' _cell_volume 269.26081558 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82514600 0.32514600 0.00000000 1 Sc Sc1 1 0.32514600 0.17485400 0.00000000 1 Sc Sc2 1 0.67485400 0.82514600 0.00000000 1 Sc Sc3 1 0.17485400 0.67485400 0.00000000 1 Ga Ga4 1 0.00000000 0.00000000 0.00000000 1 Ga Ga5 1 0.50000000 0.50000000 0.00000000 1 B B6 1 0.62465900 0.12465900 0.00000000 1 B B7 1 0.12465900 0.37534100 0.00000000 1 B B8 1 0.87534100 0.62465900 0.00000000 1 B B9 1 0.37534100 0.87534100 0.00000000 1 Rh Rh10 1 0.07096800 0.21657000 0.50000000 1 Rh Rh11 1 0.21657000 0.92903200 0.50000000 1 Rh Rh12 1 0.78343000 0.07096800 0.50000000 1 Rh Rh13 1 0.92903200 0.78343000 0.50000000 1 Rh Rh14 1 0.42903200 0.71657000 0.50000000 1 Rh Rh15 1 0.57096800 0.28343000 0.50000000 1 Rh Rh16 1 0.71657000 0.57096800 0.50000000 1 Rh Rh17 1 0.28343000 0.42903200 0.50000000 1 Rh Rh18 1 0.50000000 0.00000000 0.50000000 1 Rh Rh19 1 0.00000000 0.50000000 0.50000000 1 " 1058623,mp-1058623,False,1.5706568449999998,1.5706568449999998,2001,"# generated using pymatgen data_O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.43154953 _cell_length_b 2.43154953 _cell_length_c 5.70163100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.27038297 _symmetry_Int_Tables_number 1 _chemical_formula_structural O2 _chemical_formula_sum O2 _cell_volume 20.16021829 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 0.16630200 0.83369800 0.25000000 1 O O1 1 0.83369800 0.16630200 0.75000000 1 " 505814,mp-505814,False,0.0,-3.1315378567456893,2001,"# generated using pymatgen data_CsBa2Nb3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02905500 _cell_length_b 4.02905500 _cell_length_c 16.06989500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBa2Nb3O10 _chemical_formula_sum 'Cs1 Ba2 Nb3 O10' _cell_volume 260.86717249 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Ba Ba1 1 0.50000000 0.50000000 0.85614900 1 Ba Ba2 1 0.50000000 0.50000000 0.14385100 1 Nb Nb3 1 0.00000000 0.00000000 0.29034200 1 Nb Nb4 1 0.00000000 0.00000000 0.70965800 1 Nb Nb5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.00000000 0.00000000 0.40149900 1 O O7 1 0.50000000 0.00000000 0.26571900 1 O O8 1 0.50000000 0.00000000 0.73428100 1 O O9 1 0.00000000 0.50000000 0.73428100 1 O O10 1 0.00000000 0.00000000 0.12446900 1 O O11 1 0.00000000 0.50000000 0.26571900 1 O O12 1 0.00000000 0.00000000 0.59850100 1 O O13 1 0.00000000 0.00000000 0.87553100 1 O O14 1 0.00000000 0.50000000 0.00000000 1 O O15 1 0.50000000 0.00000000 0.00000000 1 " 19179,mp-19179,False,0.0,-3.2105179315384618,2001,"# generated using pymatgen data_Ba2V(SiO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60498400 _cell_length_b 8.60498400 _cell_length_c 5.33279300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2V(SiO4)2 _chemical_formula_sum 'Ba4 V2 Si4 O16' _cell_volume 394.87065536 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.17166500 0.67166500 0.99565400 1 Ba Ba1 1 0.67166500 0.82833500 0.99565400 1 Ba Ba2 1 0.32833500 0.17166500 0.99565400 1 Ba Ba3 1 0.82833500 0.32833500 0.99565400 1 V V4 1 0.50000000 0.50000000 0.53865400 1 V V5 1 0.00000000 0.00000000 0.53865400 1 Si Si6 1 0.37052700 0.87052700 0.51956100 1 Si Si7 1 0.87052700 0.62947300 0.51956100 1 Si Si8 1 0.12947300 0.37052700 0.51956100 1 Si Si9 1 0.62947300 0.12947300 0.51956100 1 O O10 1 0.50000000 0.50000000 0.22559200 1 O O11 1 0.00000000 0.00000000 0.22559200 1 O O12 1 0.79357400 0.07739900 0.65285100 1 O O13 1 0.20642600 0.92260100 0.65285100 1 O O14 1 0.92260100 0.79357400 0.65285100 1 O O15 1 0.07739900 0.20642600 0.65285100 1 O O16 1 0.42260100 0.70642600 0.65285100 1 O O17 1 0.70642600 0.57739900 0.65285100 1 O O18 1 0.29357400 0.42260100 0.65285100 1 O O19 1 0.57739900 0.29357400 0.65285100 1 O O20 1 0.50000000 0.00000000 0.63120800 1 O O21 1 0.00000000 0.50000000 0.63120800 1 O O22 1 0.62918500 0.12918500 0.21770600 1 O O23 1 0.12918500 0.37081500 0.21770600 1 O O24 1 0.87081500 0.62918500 0.21770600 1 O O25 1 0.37081500 0.87081500 0.21770600 1 " 22062,mp-22062,False,0.0,-0.9554869852941178,2001,"# generated using pymatgen data_Yb4As6Rh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23334035 _cell_length_b 7.23334035 _cell_length_c 7.23334035 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb4As6Rh7 _chemical_formula_sum 'Yb4 As6 Rh7' _cell_volume 291.33644135 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.50000000 0.50000000 1 Yb Yb1 1 0.00000000 0.50000000 0.00000000 1 Yb Yb2 1 0.50000000 0.00000000 0.00000000 1 Yb Yb3 1 0.00000000 0.00000000 0.50000000 1 As As4 1 0.67983800 0.00000000 0.67983800 1 As As5 1 0.67983800 0.67983800 0.00000000 1 As As6 1 0.32016200 0.32016200 0.00000000 1 As As7 1 0.00000000 0.67983800 0.67983800 1 As As8 1 0.00000000 0.32016200 0.32016200 1 As As9 1 0.32016200 0.00000000 0.32016200 1 Rh Rh10 1 0.50000000 0.75000000 0.25000000 1 Rh Rh11 1 0.75000000 0.25000000 0.50000000 1 Rh Rh12 1 0.25000000 0.75000000 0.50000000 1 Rh Rh13 1 0.25000000 0.50000000 0.75000000 1 Rh Rh14 1 0.00000000 0.00000000 0.00000000 1 Rh Rh15 1 0.50000000 0.25000000 0.75000000 1 Rh Rh16 1 0.75000000 0.50000000 0.25000000 1 " 505811,mp-505811,False,0.03341204593749936,-1.9531509438541672,2001,"# generated using pymatgen data_FeCuPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48247000 _cell_length_b 7.21389300 _cell_length_c 7.68350200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCuPO5 _chemical_formula_sum 'Fe4 Cu4 P4 O20' _cell_volume 359.31009624 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.25000000 0.78437600 0.66772100 1 Fe Fe1 1 0.25000000 0.71562400 0.16772100 1 Fe Fe2 1 0.75000000 0.21562400 0.33227900 1 Fe Fe3 1 0.75000000 0.28437600 0.83227900 1 Cu Cu4 1 0.00000000 0.50000000 0.50000000 1 Cu Cu5 1 0.50000000 0.00000000 0.00000000 1 Cu Cu6 1 0.50000000 0.50000000 0.50000000 1 Cu Cu7 1 0.00000000 0.00000000 0.00000000 1 P P8 1 0.25000000 0.37016900 0.89011200 1 P P9 1 0.25000000 0.12983100 0.39011200 1 P P10 1 0.75000000 0.62983100 0.10988800 1 P P11 1 0.75000000 0.87016900 0.60988800 1 O O12 1 0.25000000 0.86851700 0.91741500 1 O O13 1 0.25000000 0.63148300 0.41741500 1 O O14 1 0.75000000 0.13148300 0.08258500 1 O O15 1 0.75000000 0.36851700 0.58258500 1 O O16 1 0.25000000 0.50385200 0.73403500 1 O O17 1 0.25000000 0.99614800 0.23403500 1 O O18 1 0.75000000 0.49614800 0.26596500 1 O O19 1 0.75000000 0.00385200 0.76596500 1 O O20 1 0.25000000 0.02880800 0.56547000 1 O O21 1 0.25000000 0.47119200 0.06547000 1 O O22 1 0.75000000 0.97119200 0.43453000 1 O O23 1 0.75000000 0.52880800 0.93453000 1 O O24 1 0.05675500 0.24145600 0.87448100 1 O O25 1 0.44324500 0.25854400 0.37448100 1 O O26 1 0.55675500 0.75854400 0.12551900 1 O O27 1 0.94324500 0.74145600 0.62551900 1 O O28 1 0.94324500 0.75854400 0.12551900 1 O O29 1 0.55675500 0.74145600 0.62551900 1 O O30 1 0.44324500 0.24145600 0.87448100 1 O O31 1 0.05675500 0.25854400 0.37448100 1 " 1194156,mp-1194156,False,0.30203896466666613,-2.667526239666667,2001,"# generated using pymatgen data_CaAl2(SiO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30107502 _cell_length_b 5.36207831 _cell_length_c 13.01515200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 113.30830018 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2(SiO5)2 _chemical_formula_sum 'Ca2 Al4 Si4 O20' _cell_volume 339.76063044 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.34349000 0.65877700 0.25000000 1 Ca Ca1 1 0.65651000 0.34122300 0.75000000 1 Al Al2 1 0.00000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.50000000 0.00000000 1 Al Al4 1 0.50000000 0.00000000 0.50000000 1 Al Al5 1 0.50000000 0.00000000 0.00000000 1 Si Si6 1 0.00654400 0.96916400 0.63020200 1 Si Si7 1 0.99345600 0.03083600 0.13020200 1 Si Si8 1 0.99345600 0.03083600 0.36979800 1 Si Si9 1 0.00654400 0.96916400 0.86979800 1 O O10 1 0.06810700 0.97728800 0.25000000 1 O O11 1 0.93189300 0.02271200 0.75000000 1 O O12 1 0.34180200 0.09615200 0.61672600 1 O O13 1 0.65819800 0.90384800 0.11672600 1 O O14 1 0.65819800 0.90384800 0.38327400 1 O O15 1 0.34180200 0.09615200 0.88327400 1 O O16 1 0.87147400 0.64096200 0.88907400 1 O O17 1 0.12852600 0.35903800 0.38907400 1 O O18 1 0.12852600 0.35903800 0.11092600 1 O O19 1 0.87147400 0.64096200 0.61092600 1 O O20 1 0.85849600 0.13720000 0.56577200 1 O O21 1 0.14150400 0.86280000 0.06577200 1 O O22 1 0.14150400 0.86280000 0.43422800 1 O O23 1 0.85849600 0.13720000 0.93422800 1 O O24 1 0.34977000 0.65223300 0.56292700 1 O O25 1 0.65023000 0.34776700 0.06292700 1 O O26 1 0.65023000 0.34776700 0.43707300 1 O O27 1 0.34977000 0.65223300 0.93707300 1 O O28 1 0.70338500 0.47014500 0.25000000 1 O O29 1 0.29661500 0.52985500 0.75000000 1 " 18951,mp-18951,False,0.015878559285713578,-2.4643294238095237,2001,"# generated using pymatgen data_LiFePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61588600 _cell_length_b 8.38131100 _cell_length_c 6.23913200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiFePO4 _chemical_formula_sum 'Li4 Fe4 P4 O16' _cell_volume 293.66650410 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.76417900 0.08648500 0.75000100 1 Li Li1 1 0.26417900 0.58648500 0.75000100 1 Li Li2 1 0.26417900 0.91351500 0.25000000 1 Li Li3 1 0.76417900 0.41351500 0.25000000 1 Fe Fe4 1 0.76404700 0.75000000 0.00000000 1 Fe Fe5 1 0.76404700 0.75000000 0.50000000 1 Fe Fe6 1 0.26404700 0.25000000 0.00000000 1 Fe Fe7 1 0.26404700 0.25000000 0.50000000 1 P P8 1 0.26409300 0.90058600 0.75000000 1 P P9 1 0.76409300 0.40058600 0.75000000 1 P P10 1 0.76409300 0.09941400 0.25000000 1 P P11 1 0.26409300 0.59941400 0.25000000 1 O O12 1 0.26410200 0.00434700 0.95377200 1 O O13 1 0.76410200 0.50434700 0.95377200 1 O O14 1 0.26410200 0.00434700 0.54622800 1 O O15 1 0.76410200 0.50434700 0.54622800 1 O O16 1 0.76410200 0.99565300 0.45377200 1 O O17 1 0.26410200 0.49565300 0.45377200 1 O O18 1 0.76410200 0.99565300 0.04622800 1 O O19 1 0.26410200 0.49565300 0.04622800 1 O O20 1 0.54136400 0.28646000 0.75000000 1 O O21 1 0.04136400 0.78646000 0.75000000 1 O O22 1 0.48683300 0.78645800 0.75000000 1 O O23 1 0.98683300 0.28645800 0.75000000 1 O O24 1 0.48683300 0.71354200 0.25000000 1 O O25 1 0.98683300 0.21354200 0.25000000 1 O O26 1 0.54136400 0.21354000 0.25000000 1 O O27 1 0.04136400 0.71354000 0.25000000 1 " 542058,mp-542058,False,0.0026685147777767426,-0.5234684788085939,2001,"# generated using pymatgen data_Tl3B3Se10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31122300 _cell_length_b 8.31932290 _cell_length_c 14.86230384 _cell_angle_alpha 103.96418801 _cell_angle_beta 94.70290105 _cell_angle_gamma 93.47517080 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl3B3Se10 _chemical_formula_sum 'Tl6 B6 Se20' _cell_volume 871.29538269 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.32458000 0.18253700 0.47900400 1 Tl Tl1 1 0.67542000 0.81746300 0.52099600 1 Tl Tl2 1 0.73359000 0.55149900 0.15414700 1 Tl Tl3 1 0.26641000 0.44850100 0.84585300 1 Tl Tl4 1 0.98590600 0.12115600 0.20464100 1 Tl Tl5 1 0.01409400 0.87884400 0.79535900 1 B B6 1 0.36291400 0.91405200 0.08960800 1 B B7 1 0.63708600 0.08594800 0.91039200 1 B B8 1 0.26121000 0.71309600 0.23948400 1 B B9 1 0.73879000 0.28690400 0.76051600 1 B B10 1 0.10604000 0.62089900 0.41525800 1 B B11 1 0.89396000 0.37910100 0.58474200 1 Se Se12 1 0.22386000 0.05909000 0.01641700 1 Se Se13 1 0.77614000 0.94091000 0.98358300 1 Se Se14 1 0.53149400 0.75735600 0.01391900 1 Se Se15 1 0.46850600 0.24264400 0.98608100 1 Se Se16 1 0.47754100 0.06322200 0.21500400 1 Se Se17 1 0.52245900 0.93677800 0.78499600 1 Se Se18 1 0.16432200 0.74000400 0.10959600 1 Se Se19 1 0.83567800 0.25999600 0.89040400 1 Se Se20 1 0.51987000 0.83691800 0.28452700 1 Se Se21 1 0.48013000 0.16308200 0.71547300 1 Se Se22 1 0.29914400 0.46455400 0.22483500 1 Se Se23 1 0.70085600 0.53544600 0.77516500 1 Se Se24 1 0.07005100 0.79040500 0.33471900 1 Se Se25 1 0.92994900 0.20959500 0.66528100 1 Se Se26 1 0.34127600 0.50126800 0.39033000 1 Se Se27 1 0.65872400 0.49873200 0.60967000 1 Se Se28 1 0.14057300 0.74856700 0.55265300 1 Se Se29 1 0.85942700 0.25143300 0.44734700 1 Se Se30 1 0.85959100 0.48117900 0.37193800 1 Se Se31 1 0.14040900 0.51882100 0.62806200 1 " 22081,mp-22081,False,0.028599068666666838,-3.0427380885862076,2001,"# generated using pymatgen data_HoMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31208200 _cell_length_b 5.85681000 _cell_length_c 7.47783700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoMnO3 _chemical_formula_sum 'Ho4 Mn4 O12' _cell_volume 232.64938030 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.01930400 0.91712400 0.75000000 1 Ho Ho1 1 0.51930400 0.58287600 0.25000000 1 Ho Ho2 1 0.48069600 0.41712400 0.75000000 1 Ho Ho3 1 0.98069600 0.08287600 0.25000000 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 Mn Mn6 1 0.00000000 0.50000000 0.00000000 1 Mn Mn7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.69993000 0.32620200 0.44227800 1 O O9 1 0.19993000 0.17379800 0.55772200 1 O O10 1 0.80007000 0.82620200 0.05772200 1 O O11 1 0.30007000 0.67379800 0.94227800 1 O O12 1 0.30007000 0.67379800 0.55772200 1 O O13 1 0.80007000 0.82620200 0.44227800 1 O O14 1 0.19993000 0.17379800 0.94227800 1 O O15 1 0.69993000 0.32620200 0.05772200 1 O O16 1 0.12160900 0.45612000 0.25000000 1 O O17 1 0.62160900 0.04388000 0.75000000 1 O O18 1 0.37839100 0.95612000 0.25000000 1 O O19 1 0.87839100 0.54388000 0.75000000 1 " 542063,mp-542063,False,0.0,-1.750586941666667,2001,"# generated using pymatgen data_Rb4H6C2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42426508 _cell_length_b 9.42426508 _cell_length_c 7.59276494 _cell_angle_alpha 70.32494513 _cell_angle_beta 70.32494513 _cell_angle_gamma 95.82495871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4H6C2O9 _chemical_formula_sum 'Rb8 H12 C4 O18' _cell_volume 580.10146174 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.99401000 0.71724200 0.04143300 1 Rb Rb1 1 0.28275800 0.00599000 0.45856700 1 Rb Rb2 1 0.00599000 0.28275800 0.95856700 1 Rb Rb3 1 0.71724200 0.99401000 0.54143300 1 Rb Rb4 1 0.31150000 0.68850000 0.25000000 1 Rb Rb5 1 0.68850000 0.31150000 0.75000000 1 Rb Rb6 1 0.61839800 0.38160200 0.25000000 1 Rb Rb7 1 0.38160200 0.61839800 0.75000000 1 H H8 1 0.22449600 0.35859000 0.53614300 1 H H9 1 0.64141000 0.77550400 0.96385700 1 H H10 1 0.77550400 0.64141000 0.46385700 1 H H11 1 0.35859000 0.22449600 0.03614300 1 H H12 1 0.35269400 0.29746600 0.62161900 1 H H13 1 0.70253400 0.64730600 0.87838100 1 H H14 1 0.64730600 0.70253400 0.37838100 1 H H15 1 0.29746600 0.35269400 0.12161900 1 H H16 1 0.00793900 0.12568600 0.65533600 1 H H17 1 0.87431400 0.99206100 0.84466400 1 H H18 1 0.99206100 0.87431400 0.34466400 1 H H19 1 0.12568600 0.00793900 0.15533600 1 C C20 1 0.03016900 0.36059900 0.34394400 1 C C21 1 0.63940100 0.96983100 0.15605600 1 C C22 1 0.96983100 0.63940100 0.65605600 1 C C23 1 0.36059900 0.03016900 0.84394400 1 O O24 1 0.89190000 0.32562600 0.35049600 1 O O25 1 0.67437400 0.10810000 0.14950400 1 O O26 1 0.10810000 0.67437400 0.64950400 1 O O27 1 0.32562600 0.89190000 0.85049600 1 O O28 1 0.14707300 0.44243600 0.16931500 1 O O29 1 0.55756400 0.85292700 0.33068500 1 O O30 1 0.85292700 0.55756400 0.83068500 1 O O31 1 0.44243600 0.14707300 0.66931500 1 O O32 1 0.05527800 0.31525700 0.51213100 1 O O33 1 0.68474300 0.94472200 0.98786900 1 O O34 1 0.94472200 0.68474300 0.48786900 1 O O35 1 0.31525700 0.05527800 0.01213100 1 O O36 1 0.31301900 0.39124700 0.57115800 1 O O37 1 0.60875300 0.68698100 0.92884200 1 O O38 1 0.68698100 0.60875300 0.42884200 1 O O39 1 0.39124700 0.31301900 0.07115800 1 O O40 1 0.98551100 0.01448900 0.75000000 1 O O41 1 0.01448900 0.98551100 0.25000000 1 " 505807,mp-505807,False,0.02334539220930143,-0.17803437005555622,2001,"# generated using pymatgen data_Nd5Co21B4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08689140 _cell_length_b 5.08689140 _cell_length_c 17.61066800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999213 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd5Co21B4 _chemical_formula_sum 'Nd5 Co21 B4' _cell_volume 394.64938196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.50000000 1 Nd Nd1 1 0.00000000 0.00000000 0.10839300 1 Nd Nd2 1 0.00000000 0.00000000 0.89160700 1 Nd Nd3 1 0.00000000 0.00000000 0.30492200 1 Nd Nd4 1 0.00000000 0.00000000 0.69507800 1 Co Co5 1 0.66666700 0.33333300 0.50000000 1 Co Co6 1 0.33333300 0.66666700 0.50000000 1 Co Co7 1 0.66666700 0.33333300 0.11101200 1 Co Co8 1 0.33333300 0.66666700 0.11101200 1 Co Co9 1 0.33333300 0.66666700 0.88898800 1 Co Co10 1 0.66666700 0.33333300 0.88898800 1 Co Co11 1 0.50000000 0.00000000 0.22343200 1 Co Co12 1 0.50000000 0.50000000 0.22343200 1 Co Co13 1 0.00000000 0.50000000 0.22343200 1 Co Co14 1 0.50000000 0.00000000 0.77656800 1 Co Co15 1 0.50000000 0.50000000 0.77656800 1 Co Co16 1 0.00000000 0.50000000 0.77656800 1 Co Co17 1 0.50000000 0.00000000 0.38761000 1 Co Co18 1 0.50000000 0.50000000 0.38761000 1 Co Co19 1 0.00000000 0.50000000 0.38761000 1 Co Co20 1 0.50000000 0.00000000 0.61239000 1 Co Co21 1 0.50000000 0.50000000 0.61239000 1 Co Co22 1 0.00000000 0.50000000 0.61239000 1 Co Co23 1 0.50000000 0.00000000 0.00000000 1 Co Co24 1 0.50000000 0.50000000 0.00000000 1 Co Co25 1 0.00000000 0.50000000 0.00000000 1 B B26 1 0.66666700 0.33333300 0.30546200 1 B B27 1 0.33333300 0.66666700 0.30546200 1 B B28 1 0.33333300 0.66666700 0.69453800 1 B B29 1 0.66666700 0.33333300 0.69453800 1 " 505806,mp-505806,False,0.3650138921551722,0.3392554797844829,2001,"# generated using pymatgen data_CsC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05562300 _cell_length_b 9.79442000 _cell_length_c 10.49125600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsC _chemical_formula_sum 'Cs8 C8' _cell_volume 519.49442202 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.98418900 0.66745100 1 Cs Cs1 1 0.25000000 0.48418900 0.83254900 1 Cs Cs2 1 0.75000000 0.51581100 0.16745100 1 Cs Cs3 1 0.75000000 0.15739500 0.93115600 1 Cs Cs4 1 0.75000000 0.01581100 0.33254900 1 Cs Cs5 1 0.25000000 0.84260500 0.06884400 1 Cs Cs6 1 0.75000000 0.65739500 0.56884400 1 Cs Cs7 1 0.25000000 0.34260500 0.43115600 1 C C8 1 0.75000000 0.70995900 0.90737800 1 C C9 1 0.25000000 0.79004100 0.40737800 1 C C10 1 0.25000000 0.67756800 0.34695600 1 C C11 1 0.75000000 0.32243200 0.65304400 1 C C12 1 0.25000000 0.17756800 0.15304400 1 C C13 1 0.75000000 0.82243200 0.84695600 1 C C14 1 0.25000000 0.29004100 0.09262200 1 C C15 1 0.75000000 0.20995900 0.59262200 1 " 22085,mp-22085,False,0.0,-0.38969246833333376,2001,"# generated using pymatgen data_DyCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62602151 _cell_length_b 4.62602151 _cell_length_c 7.39233500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999293 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCuPb _chemical_formula_sum 'Dy2 Cu2 Pb2' _cell_volume 137.00221766 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.99505400 1 Dy Dy1 1 0.00000000 0.00000000 0.49505400 1 Cu Cu2 1 0.33333300 0.66666700 0.82148300 1 Cu Cu3 1 0.66666700 0.33333300 0.32148300 1 Pb Pb4 1 0.66666700 0.33333300 0.72656300 1 Pb Pb5 1 0.33333300 0.66666700 0.22656300 1 " 505805,mp-505805,False,0.0,-0.8314159525641025,2001,"# generated using pymatgen data_Pr2Ni7P4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.77270900 _cell_length_b 9.26319600 _cell_length_c 10.47778200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Ni7P4 _chemical_formula_sum 'Pr4 Ni14 P8' _cell_volume 366.17064057 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.56308700 0.00038500 1 Pr Pr1 1 0.50000000 0.43691300 0.50038500 1 Pr Pr2 1 0.00000000 0.93942900 0.78341000 1 Pr Pr3 1 0.50000000 0.06057100 0.28341000 1 Ni Ni4 1 0.00000000 0.58280900 0.30389400 1 Ni Ni5 1 0.50000000 0.41719100 0.80389400 1 Ni Ni6 1 0.00000000 0.31820500 0.26026400 1 Ni Ni7 1 0.50000000 0.68179500 0.76026400 1 Ni Ni8 1 0.00000000 0.25298100 0.90258700 1 Ni Ni9 1 0.50000000 0.74701900 0.40258700 1 Ni Ni10 1 0.00000000 0.90359700 0.08590100 1 Ni Ni11 1 0.50000000 0.09640300 0.58590100 1 Ni Ni12 1 0.00000000 0.93888600 0.47976000 1 Ni Ni13 1 0.50000000 0.06111400 0.97976000 1 Ni Ni14 1 0.00000000 0.27474000 0.67235400 1 Ni Ni15 1 0.50000000 0.72526000 0.17235400 1 Ni Ni16 1 0.00000000 0.69514600 0.57464500 1 Ni Ni17 1 0.50000000 0.30485400 0.07464500 1 P P18 1 0.00000000 0.52403100 0.71784000 1 P P19 1 0.50000000 0.47596900 0.21784000 1 P P20 1 0.00000000 0.81566400 0.28839800 1 P P21 1 0.50000000 0.18433600 0.78839800 1 P P22 1 0.00000000 0.15736300 0.08925900 1 P P23 1 0.50000000 0.84263700 0.58925900 1 P P24 1 0.00000000 0.18496400 0.47250300 1 P P25 1 0.50000000 0.81503600 0.97250300 1 " 18606,mp-18606,False,0.0,-0.7830674981250008,2001,"# generated using pymatgen data_ErGe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.45570520 _cell_length_b 9.45570520 _cell_length_c 9.45570520 _cell_angle_alpha 154.01738557 _cell_angle_beta 123.88085420 _cell_angle_gamma 62.84528943 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErGe2Ir _chemical_formula_sum 'Er4 Ge8 Ir4' _cell_volume 305.15910118 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.70478000 0.20478000 0.50000000 1 Er Er1 1 0.26387400 0.00000000 0.26387400 1 Er Er2 1 0.29522000 0.79522000 0.50000000 1 Er Er3 1 0.73612600 0.00000000 0.73612600 1 Ge Ge4 1 0.04927100 0.20154700 0.84772300 1 Ge Ge5 1 0.95072900 0.79845300 0.15227700 1 Ge Ge6 1 0.64617600 0.79845300 0.84772300 1 Ge Ge7 1 0.35382400 0.20154700 0.15227700 1 Ge Ge8 1 0.57672400 0.57672400 0.00000000 1 Ge Ge9 1 0.92233400 0.42233400 0.50000000 1 Ge Ge10 1 0.07766600 0.57766600 0.50000000 1 Ge Ge11 1 0.42327600 0.42327600 0.00000000 1 Ir Ir12 1 0.60531700 0.35495400 0.25036300 1 Ir Ir13 1 0.39468300 0.64504600 0.74963700 1 Ir Ir14 1 0.89540900 0.64504600 0.25036300 1 Ir Ir15 1 0.10459100 0.35495400 0.74963700 1 " 570727,mp-570727,False,0.0753919998148147,-0.7953475266666672,2001,"# generated using pymatgen data_SbCNCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08289600 _cell_length_b 10.12700900 _cell_length_c 13.40851000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbCNCl6 _chemical_formula_sum 'Sb4 C4 N4 Cl24' _cell_volume 1097.56110203 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.79130600 0.25000000 0.58307200 1 Sb Sb1 1 0.29130600 0.75000000 0.91692800 1 Sb Sb2 1 0.20869400 0.75000000 0.41692800 1 Sb Sb3 1 0.70869400 0.25000000 0.08307200 1 C C4 1 0.65538500 0.75000000 0.05520200 1 C C5 1 0.15538500 0.25000000 0.44479800 1 C C6 1 0.34461500 0.25000000 0.94479800 1 C C7 1 0.84461500 0.75000000 0.55520200 1 N N8 1 0.46032200 0.25000000 0.99666300 1 N N9 1 0.03967800 0.25000000 0.49666300 1 N N10 1 0.53967800 0.75000000 0.00333700 1 N N11 1 0.96032200 0.75000000 0.50333700 1 Cl Cl12 1 0.71476400 0.41537700 0.46624500 1 Cl Cl13 1 0.46596800 0.75000000 0.33232700 1 Cl Cl14 1 0.08271100 0.58515200 0.31557600 1 Cl Cl15 1 0.03403200 0.75000000 0.83232700 1 Cl Cl16 1 0.31397100 0.25000000 0.37407000 1 Cl Cl17 1 0.96596800 0.25000000 0.16767300 1 Cl Cl18 1 0.81397100 0.75000000 0.12593000 1 Cl Cl19 1 0.08271100 0.91484800 0.31557600 1 Cl Cl20 1 0.28523600 0.58462300 0.53375500 1 Cl Cl21 1 0.21476400 0.91537700 0.03375500 1 Cl Cl22 1 0.91728900 0.08515200 0.68442400 1 Cl Cl23 1 0.21476400 0.58462300 0.03375500 1 Cl Cl24 1 0.53403200 0.25000000 0.66767300 1 Cl Cl25 1 0.71476400 0.08462300 0.46624500 1 Cl Cl26 1 0.91728900 0.41484800 0.68442400 1 Cl Cl27 1 0.68602900 0.75000000 0.62593000 1 Cl Cl28 1 0.28523600 0.91537700 0.53375500 1 Cl Cl29 1 0.18602900 0.25000000 0.87407000 1 Cl Cl30 1 0.58271100 0.41484800 0.18442400 1 Cl Cl31 1 0.41728900 0.91484800 0.81557600 1 Cl Cl32 1 0.58271100 0.08515200 0.18442400 1 Cl Cl33 1 0.78523600 0.41537700 0.96624500 1 Cl Cl34 1 0.78523600 0.08462300 0.96624500 1 Cl Cl35 1 0.41728900 0.58515200 0.81557600 1 " 542064,mp-542064,False,0.04035838476190268,-2.2700471387705257,2001,"# generated using pymatgen data_MnAs2S2(OF3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.99514336 _cell_length_b 10.30352615 _cell_length_c 9.09321938 _cell_angle_alpha 76.11548860 _cell_angle_beta 56.49906032 _cell_angle_gamma 47.38545108 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnAs2S2(OF3)4 _chemical_formula_sum 'Mn2 As4 S4 O8 F24' _cell_volume 673.09772945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.71139800 0.78860200 0.78860200 1 Mn Mn1 1 0.46139800 0.53860200 0.53860200 1 As As2 1 0.66347300 0.44914300 0.02151400 1 As As3 1 0.86587000 0.02151400 0.44914300 1 As As4 1 0.22848600 0.38413000 0.58652700 1 As As5 1 0.80085700 0.58652700 0.38413000 1 S S6 1 0.74688300 0.94378800 0.05443100 1 S S7 1 0.25489900 0.05443100 0.94378800 1 S S8 1 0.19556900 0.99510100 0.50311700 1 S S9 1 0.30621200 0.50311700 0.99510100 1 O O10 1 0.67323900 0.91459400 0.99341500 1 O O11 1 0.41875200 0.99341500 0.91459400 1 O O12 1 0.25658500 0.83124800 0.57676100 1 O O13 1 0.33540600 0.57676100 0.83124800 1 O O14 1 0.93478800 0.85311800 0.93312800 1 O O15 1 0.27896600 0.93312800 0.85311800 1 O O16 1 0.31687200 0.97103400 0.31521200 1 O O17 1 0.39688200 0.31521200 0.97103400 1 F F18 1 0.71196700 0.59644700 0.95342800 1 F F19 1 0.73815700 0.95342800 0.59644700 1 F F20 1 0.29657200 0.51184300 0.53803300 1 F F21 1 0.65355300 0.53803300 0.51184300 1 F F22 1 0.57885200 0.52232500 0.25217900 1 F F23 1 0.64664400 0.25217900 0.52232500 1 F F24 1 0.99782100 0.60335600 0.67114800 1 F F25 1 0.72767500 0.67114800 0.60335600 1 F F26 1 0.74425200 0.38692000 0.79956600 1 F F27 1 0.06926300 0.79956600 0.38692000 1 F F28 1 0.45043400 0.18073700 0.50574800 1 F F29 1 0.86308000 0.50574800 0.18073700 1 F F30 1 0.87682700 0.27426600 0.98729000 1 F F31 1 0.86161700 0.98729000 0.27426600 1 F F32 1 0.26271000 0.38838300 0.37317300 1 F F33 1 0.97573400 0.37317300 0.38838300 1 F F34 1 0.44519300 0.63842000 0.06784400 1 F F35 1 0.84854400 0.06784400 0.63842000 1 F F36 1 0.18215600 0.40145600 0.80480700 1 F F37 1 0.61158000 0.80480700 0.40145600 1 F F38 1 0.60619000 0.31712300 0.10101000 1 F F39 1 0.97567800 0.10101000 0.31712300 1 F F40 1 0.14899000 0.27432200 0.64381000 1 F F41 1 0.93287700 0.64381000 0.27432200 1 " 505804,mp-505804,False,0.05716498011904925,-0.3949323577777785,2001,"# generated using pymatgen data_Ti2CuSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80794900 _cell_length_b 3.80794900 _cell_length_c 8.27392600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2CuSb3 _chemical_formula_sum 'Ti2 Cu1 Sb3' _cell_volume 119.97586197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.50000000 0.00000000 0.26260600 1 Ti Ti1 1 0.00000000 0.50000000 0.73739400 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.50000000 0.00000000 0.62505200 1 Sb Sb4 1 0.00000000 0.50000000 0.37494800 1 Sb Sb5 1 0.50000000 0.50000000 0.00000000 1 " 505802,mp-505802,False,0.2694480518181841,-1.407956648636364,2001,"# generated using pymatgen data_Sn(Mo2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.78582400 _cell_length_b 9.78582400 _cell_length_c 3.21977200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn(Mo2O3)2 _chemical_formula_sum 'Sn2 Mo8 O12' _cell_volume 308.33293756 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.50000000 0.50000000 0.00000000 1 Mo Mo2 1 0.11172900 0.38827100 0.00000000 1 Mo Mo3 1 0.38827100 0.88827100 0.00000000 1 Mo Mo4 1 0.61172900 0.11172900 0.00000000 1 Mo Mo5 1 0.88827100 0.61172900 0.00000000 1 Mo Mo6 1 0.14936400 0.64936400 0.50000000 1 Mo Mo7 1 0.64936400 0.85063600 0.50000000 1 Mo Mo8 1 0.35063600 0.14936400 0.50000000 1 Mo Mo9 1 0.85063600 0.35063600 0.50000000 1 O O10 1 0.20417900 0.29582100 0.50000000 1 O O11 1 0.29582100 0.79582100 0.50000000 1 O O12 1 0.70417900 0.20417900 0.50000000 1 O O13 1 0.79582100 0.70417900 0.50000000 1 O O14 1 0.95086200 0.23993000 0.00000000 1 O O15 1 0.23993000 0.04913800 0.00000000 1 O O16 1 0.76007000 0.95086200 0.00000000 1 O O17 1 0.04913800 0.76007000 0.00000000 1 O O18 1 0.54913800 0.73993000 0.00000000 1 O O19 1 0.45086200 0.26007000 0.00000000 1 O O20 1 0.73993000 0.45086200 0.00000000 1 O O21 1 0.26007000 0.54913800 0.00000000 1 " 567807,mp-567807,False,0.0,-0.8242556805555546,2001,"# generated using pymatgen data_TmZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75117031 _cell_length_b 8.75117031 _cell_length_c 8.75117031 _cell_angle_alpha 151.83238088 _cell_angle_beta 151.83238088 _cell_angle_gamma 40.25813271 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmZrSb _chemical_formula_sum 'Tm2 Zr2 Sb2' _cell_volume 149.04494511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.32433600 0.32433600 0.00000000 1 Tm Tm1 1 0.67566400 0.67566400 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1 Sb Sb4 1 0.13530700 0.13530700 0.00000000 1 Sb Sb5 1 0.86469300 0.86469300 0.00000000 1 " 542067,mp-542067,False,0.0,-1.3385826863690478,2001,"# generated using pymatgen data_Rb4Ti3S14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.53894095 _cell_length_b 11.53894095 _cell_length_c 13.70156862 _cell_angle_alpha 67.76845825 _cell_angle_beta 67.76845825 _cell_angle_gamma 42.33256564 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Ti3S14 _chemical_formula_sum 'Rb8 Ti6 S28' _cell_volume 1122.89986440 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.11884800 0.47587200 0.11349300 1 Rb Rb1 1 0.52412800 0.88115200 0.38650700 1 Rb Rb2 1 0.88115200 0.52412800 0.88650700 1 Rb Rb3 1 0.47587200 0.11884800 0.61349300 1 Rb Rb4 1 0.82870800 0.30337900 0.35298200 1 Rb Rb5 1 0.69662100 0.17129200 0.14701800 1 Rb Rb6 1 0.17129200 0.69662100 0.64701800 1 Rb Rb7 1 0.30337900 0.82870800 0.85298200 1 Ti Ti8 1 0.08861200 0.57677700 0.41688300 1 Ti Ti9 1 0.42322300 0.91138800 0.08311700 1 Ti Ti10 1 0.91138800 0.42322300 0.58311700 1 Ti Ti11 1 0.57677700 0.08861100 0.91688300 1 Ti Ti12 1 0.26435600 0.73564400 0.25000000 1 Ti Ti13 1 0.73564400 0.26435600 0.75000000 1 S S14 1 0.06996700 0.73931600 0.21407600 1 S S15 1 0.26068400 0.93003300 0.28592400 1 S S16 1 0.93003300 0.26068400 0.78592400 1 S S17 1 0.73931600 0.06996700 0.71407600 1 S S18 1 0.93522400 0.50811300 0.40149800 1 S S19 1 0.49188700 0.06477600 0.09850200 1 S S20 1 0.06477600 0.49188700 0.59850200 1 S S21 1 0.50811300 0.93522400 0.90149800 1 S S22 1 0.97494300 0.16374000 0.58415200 1 S S23 1 0.83626000 0.02505700 0.91584800 1 S S24 1 0.02505700 0.83626000 0.41584800 1 S S25 1 0.16374000 0.97494300 0.08415200 1 S S26 1 0.31505300 0.34149000 0.83954600 1 S S27 1 0.65851000 0.68494700 0.66045400 1 S S28 1 0.68494700 0.65851000 0.16045400 1 S S29 1 0.34149000 0.31505300 0.33954600 1 S S30 1 0.30542700 0.61746300 0.11032900 1 S S31 1 0.38253700 0.69457300 0.38967100 1 S S32 1 0.69457300 0.38253700 0.88967100 1 S S33 1 0.61746300 0.30542700 0.61032900 1 S S34 1 0.43516800 0.39411300 0.86888600 1 S S35 1 0.60588700 0.56483200 0.63111400 1 S S36 1 0.56483200 0.60588700 0.13111400 1 S S37 1 0.39411300 0.43516800 0.36888600 1 S S38 1 0.10887900 0.18331300 0.10196200 1 S S39 1 0.81668700 0.89112100 0.39803800 1 S S40 1 0.89112100 0.81668700 0.89803800 1 S S41 1 0.18331300 0.10887900 0.60196200 1 " 18582,mp-18582,False,0.0,-3.19364391263889,2001,"# generated using pymatgen data_Rb2Ti(Si2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47886845 _cell_length_b 7.47886845 _cell_length_c 15.37896474 _cell_angle_alpha 76.80591962 _cell_angle_beta 76.80591962 _cell_angle_gamma 60.12212869 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ti(Si2O5)3 _chemical_formula_sum 'Rb4 Ti2 Si12 O30' _cell_volume 719.46424352 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.41354100 0.14198100 0.68911300 1 Rb Rb1 1 0.14198100 0.41354100 0.18911300 1 Rb Rb2 1 0.63443400 0.88186600 0.02104500 1 Rb Rb3 1 0.88186600 0.63443400 0.52104500 1 Ti Ti4 1 0.78196000 0.30237000 0.09645100 1 Ti Ti5 1 0.30237000 0.78196000 0.59645100 1 Si Si6 1 0.54751500 0.41667500 0.45836800 1 Si Si7 1 0.41667500 0.54751500 0.95836800 1 Si Si8 1 0.64020100 0.99583100 0.25616000 1 Si Si9 1 0.99583100 0.64020100 0.75616000 1 Si Si10 1 0.36019000 0.14973400 0.44500200 1 Si Si11 1 0.14973400 0.36019000 0.94500200 1 Si Si12 1 0.52866900 0.64090300 0.25413200 1 Si Si13 1 0.64090300 0.52866900 0.75413200 1 Si Si14 1 0.07704000 0.01650400 0.93457200 1 Si Si15 1 0.01650400 0.07704000 0.43457200 1 Si Si16 1 0.06641700 0.92609200 0.24712800 1 Si Si17 1 0.92609200 0.06641700 0.74712800 1 O O18 1 0.95686200 0.43389700 0.02428900 1 O O19 1 0.43389700 0.95686200 0.52428900 1 O O20 1 0.70381000 0.48786500 0.18547400 1 O O21 1 0.48786500 0.70381000 0.68547400 1 O O22 1 0.03068600 0.08975400 0.15640600 1 O O23 1 0.08975400 0.03068600 0.65640600 1 O O24 1 0.54382100 0.51173200 0.03715100 1 O O25 1 0.51173200 0.54382100 0.53715100 1 O O26 1 0.76546600 0.19678300 0.46615500 1 O O27 1 0.19678300 0.76546600 0.96615500 1 O O28 1 0.61635600 0.17362000 0.17103100 1 O O29 1 0.17362000 0.61635600 0.67103100 1 O O30 1 0.88677500 0.84529200 0.27288400 1 O O31 1 0.84529200 0.88677500 0.77288400 1 O O32 1 0.36038200 0.35207100 0.47073200 1 O O33 1 0.35207100 0.36038200 0.97073200 1 O O34 1 0.50673200 0.09693400 0.34805300 1 O O35 1 0.09693400 0.50673200 0.84805300 1 O O36 1 0.86581500 0.12385900 0.00201300 1 O O37 1 0.12385900 0.86581500 0.50201300 1 O O38 1 0.70919100 0.28937500 0.73987900 1 O O39 1 0.28937500 0.70919100 0.23987900 1 O O40 1 0.54583000 0.56363000 0.85877300 1 O O41 1 0.56363000 0.54583000 0.35877300 1 O O42 1 0.03493000 0.05660200 0.83026500 1 O O43 1 0.05660200 0.03493000 0.33026500 1 O O44 1 0.11570500 0.23504100 0.43064100 1 O O45 1 0.23504100 0.11570500 0.93064100 1 O O46 1 0.85682500 0.54843600 0.73318500 1 O O47 1 0.54843600 0.85682500 0.23318500 1 " 10569,mp-10569,False,0.0,-0.8809506008333337,2001,"# generated using pymatgen data_YbSiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29490900 _cell_length_b 6.91845900 _cell_length_c 7.19020800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbSiIr _chemical_formula_sum 'Yb4 Si4 Ir4' _cell_volume 213.65093217 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.82735600 0.50690200 1 Yb Yb1 1 0.75000000 0.32735600 0.99309800 1 Yb Yb2 1 0.25000000 0.67264400 0.00690200 1 Yb Yb3 1 0.75000000 0.17264400 0.49309800 1 Si Si4 1 0.75000000 0.61156200 0.31047900 1 Si Si5 1 0.75000000 0.88843800 0.81047900 1 Si Si6 1 0.25000000 0.38843800 0.68952100 1 Si Si7 1 0.25000000 0.11156200 0.18952100 1 Ir Ir8 1 0.75000000 0.92658300 0.14813600 1 Ir Ir9 1 0.75000000 0.57341700 0.64813600 1 Ir Ir10 1 0.25000000 0.42658300 0.35186400 1 Ir Ir11 1 0.25000000 0.07341700 0.85186400 1 " 20241,mp-20241,False,0.0,-0.760293638235294,2001,"# generated using pymatgen data_Mg4P6Rh7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85651538 _cell_length_b 6.85651538 _cell_length_c 6.85651538 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4P6Rh7 _chemical_formula_sum 'Mg4 P6 Rh7' _cell_volume 248.13525476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.50000000 1 Mg Mg1 1 0.00000000 0.00000000 0.50000000 1 Mg Mg2 1 0.50000000 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.50000000 0.00000000 1 P P4 1 0.31890300 0.00000000 0.31890300 1 P P5 1 0.68109700 0.00000000 0.68109700 1 P P6 1 0.00000000 0.68109700 0.68109700 1 P P7 1 0.00000000 0.31890300 0.31890300 1 P P8 1 0.68109700 0.68109700 0.00000000 1 P P9 1 0.31890300 0.31890300 0.00000000 1 Rh Rh10 1 0.00000000 0.00000000 0.00000000 1 Rh Rh11 1 0.25000000 0.75000000 0.50000000 1 Rh Rh12 1 0.25000000 0.50000000 0.75000000 1 Rh Rh13 1 0.50000000 0.75000000 0.25000000 1 Rh Rh14 1 0.50000000 0.25000000 0.75000000 1 Rh Rh15 1 0.75000000 0.25000000 0.50000000 1 Rh Rh16 1 0.75000000 0.50000000 0.25000000 1 " 23467,mp-23467,False,0.004867490625000137,-1.3982467613038798,2001,"# generated using pymatgen data_CsSn2Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.10079438 _cell_length_b 10.10079438 _cell_length_c 10.10079438 _cell_angle_alpha 129.49381771 _cell_angle_beta 129.49381771 _cell_angle_gamma 74.21728726 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSn2Br5 _chemical_formula_sum 'Cs2 Sn4 Br10' _cell_volume 598.31628319 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.25000000 0.00000000 1 Cs Cs1 1 0.75000000 0.75000000 0.00000000 1 Sn Sn2 1 0.18490300 0.68490300 0.86980600 1 Sn Sn3 1 0.68490300 0.81509700 0.50000000 1 Sn Sn4 1 0.31509700 0.18490300 0.50000000 1 Sn Sn5 1 0.81509700 0.31509700 0.13019400 1 Br Br6 1 0.46519600 0.96519600 0.18164400 1 Br Br7 1 0.21644800 0.71644800 0.18164400 1 Br Br8 1 0.53480400 0.03480400 0.81835600 1 Br Br9 1 0.03480400 0.21644800 0.50000000 1 Br Br10 1 0.71644800 0.53480400 0.50000000 1 Br Br11 1 0.96519600 0.78355200 0.50000000 1 Br Br12 1 0.50000000 0.50000000 0.00000000 1 Br Br13 1 0.00000000 0.00000000 0.00000000 1 Br Br14 1 0.78355200 0.28355200 0.81835600 1 Br Br15 1 0.28355200 0.46519600 0.50000000 1 " 698122,mp-698122,False,0.6138616809722208,-1.4657740611250003,2001,"# generated using pymatgen data_K3H3S2(O4F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.03355104 _cell_length_b 10.03355104 _cell_length_c 10.42127101 _cell_angle_alpha 72.01872391 _cell_angle_beta 72.01872391 _cell_angle_gamma 38.38636743 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3H3S2(O4F)2 _chemical_formula_sum 'K6 H6 S4 O16 F4' _cell_volume 615.68327336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.61557700 0.68633400 0.45286300 1 K K1 1 0.31366600 0.38442300 0.54713700 1 K K2 1 0.72408300 0.77935900 0.81274200 1 K K3 1 0.22064100 0.27591700 0.18725800 1 K K4 1 0.86712600 0.13287400 0.00000000 1 K K5 1 0.97687400 0.02312600 0.50000000 1 H H6 1 0.61158900 0.19010100 0.27972300 1 H H7 1 0.80989900 0.38841100 0.72027700 1 H H8 1 0.48454700 0.53999800 0.30748100 1 H H9 1 0.46000200 0.51545300 0.69251900 1 H H10 1 0.32736200 0.51369000 0.98966100 1 H H11 1 0.48631000 0.67263800 0.01033900 1 S S12 1 0.36920700 0.82317000 0.16042700 1 S S13 1 0.17683000 0.63079300 0.83957300 1 S S14 1 0.85882600 0.84610000 0.33330100 1 S S15 1 0.15390000 0.14117400 0.66669900 1 O O16 1 0.13024000 0.02613000 0.17188100 1 O O17 1 0.97387000 0.86976000 0.82811900 1 O O18 1 0.41542500 0.68597500 0.31350800 1 O O19 1 0.31402500 0.58457500 0.68649200 1 O O20 1 0.55885900 0.61209800 0.91686400 1 O O21 1 0.38790200 0.44114100 0.08313600 1 O O22 1 0.48794000 0.86481600 0.14414800 1 O O23 1 0.13518400 0.51206000 0.85585200 1 O O24 1 0.73149500 0.91629300 0.48703000 1 O O25 1 0.08370700 0.26850500 0.51297000 1 O O26 1 0.64957500 0.06598700 0.25508400 1 O O27 1 0.93401300 0.35042500 0.74491600 1 O O28 1 0.90119800 0.67733900 0.30982100 1 O O29 1 0.32266100 0.09880200 0.69017900 1 O O30 1 0.90997600 0.78474300 0.56987800 1 O O31 1 0.21525700 0.09002400 0.43012200 1 F F32 1 0.24184100 0.63824400 0.14618300 1 F F33 1 0.36175600 0.75815900 0.85381700 1 F F34 1 0.59273100 0.31926300 0.32611000 1 F F35 1 0.68073700 0.40726900 0.67389000 1 " 30103,mp-30103,False,0.0,-1.1306788954166669,2001,"# generated using pymatgen data_AuF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02493900 _cell_length_b 9.71638300 _cell_length_c 15.39060800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuF5 _chemical_formula_sum 'Au8 F40' _cell_volume 751.43461370 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.07140300 0.12851000 0.14559200 1 Au Au1 1 0.57140300 0.37149000 0.85440800 1 Au Au2 1 0.42859700 0.62851000 0.35440800 1 Au Au3 1 0.92859700 0.87149000 0.64559200 1 Au Au4 1 0.92859700 0.87149000 0.85440800 1 Au Au5 1 0.42859700 0.62851000 0.14559200 1 Au Au6 1 0.57140300 0.37149000 0.64559200 1 Au Au7 1 0.07140300 0.12851000 0.35440800 1 F F8 1 0.24619300 0.02664200 0.05624200 1 F F9 1 0.74619300 0.47335800 0.94375800 1 F F10 1 0.25380700 0.52664200 0.44375800 1 F F11 1 0.75380700 0.97335800 0.55624200 1 F F12 1 0.75380700 0.97335800 0.94375800 1 F F13 1 0.25380700 0.52664200 0.05624200 1 F F14 1 0.74619300 0.47335800 0.55624200 1 F F15 1 0.24619300 0.02664200 0.44375800 1 F F16 1 0.36746600 0.25696900 0.35001800 1 F F17 1 0.86746600 0.24303100 0.64998200 1 F F18 1 0.13253400 0.75696900 0.14998200 1 F F19 1 0.63253400 0.74303100 0.85001800 1 F F20 1 0.63253400 0.74303100 0.64998200 1 F F21 1 0.13253400 0.75696900 0.35001800 1 F F22 1 0.86746600 0.24303100 0.85001800 1 F F23 1 0.36746600 0.25696900 0.14998200 1 F F24 1 0.90015000 0.23035800 0.25000000 1 F F25 1 0.40015000 0.26964200 0.75000000 1 F F26 1 0.59985000 0.73035800 0.25000000 1 F F27 1 0.09985000 0.76964200 0.75000000 1 F F28 1 0.23483500 0.02311900 0.25000000 1 F F29 1 0.73483500 0.47688100 0.75000000 1 F F30 1 0.26516500 0.52311900 0.25000000 1 F F31 1 0.76516500 0.97688100 0.75000000 1 F F32 1 0.77429000 0.00053000 0.35411400 1 F F33 1 0.27429000 0.49947000 0.64588600 1 F F34 1 0.72571000 0.50053000 0.14588600 1 F F35 1 0.22571000 0.99947000 0.85411400 1 F F36 1 0.22571000 0.99947000 0.64588600 1 F F37 1 0.72571000 0.50053000 0.35411400 1 F F38 1 0.27429000 0.49947000 0.85411400 1 F F39 1 0.77429000 0.00053000 0.14588600 1 F F40 1 0.90657400 0.23636800 0.44294200 1 F F41 1 0.40657400 0.26363200 0.55705800 1 F F42 1 0.59342600 0.73636800 0.05705800 1 F F43 1 0.09342600 0.76363200 0.94294200 1 F F44 1 0.09342600 0.76363200 0.55705800 1 F F45 1 0.59342600 0.73636800 0.44294200 1 F F46 1 0.40657400 0.26363200 0.94294200 1 F F47 1 0.90657400 0.23636800 0.05705800 1 " 647243,mp-647243,False,0.0,-0.4135939262222223,2001,"# generated using pymatgen data_Tm2Ga10Os3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91000500 _cell_length_b 8.91000500 _cell_length_c 6.38537100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Ga10Os3 _chemical_formula_sum 'Tm4 Ga20 Os6' _cell_volume 506.92304042 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.18314100 0.31685900 0.00000000 1 Tm Tm1 1 0.68314100 0.18314100 0.00000000 1 Tm Tm2 1 0.81685900 0.68314100 0.00000000 1 Tm Tm3 1 0.31685900 0.81685900 0.00000000 1 Ga Ga4 1 0.50000000 0.00000000 0.28220300 1 Ga Ga5 1 0.50000000 0.00000000 0.71779700 1 Ga Ga6 1 0.29309600 0.56125700 0.70767900 1 Ga Ga7 1 0.00000000 0.50000000 0.28220300 1 Ga Ga8 1 0.00000000 0.50000000 0.71779700 1 Ga Ga9 1 0.06125700 0.79309600 0.70767900 1 Ga Ga10 1 0.20690400 0.06125700 0.29232100 1 Ga Ga11 1 0.06125700 0.79309600 0.29232100 1 Ga Ga12 1 0.70690400 0.43874300 0.70767900 1 Ga Ga13 1 0.20690400 0.06125700 0.70767900 1 Ga Ga14 1 0.93874300 0.20690400 0.70767900 1 Ga Ga15 1 0.70690400 0.43874300 0.29232100 1 Ga Ga16 1 0.56125700 0.70690400 0.29232100 1 Ga Ga17 1 0.93874300 0.20690400 0.29232100 1 Ga Ga18 1 0.56125700 0.70690400 0.70767900 1 Ga Ga19 1 0.79309600 0.93874300 0.29232100 1 Ga Ga20 1 0.43874300 0.29309600 0.70767900 1 Ga Ga21 1 0.79309600 0.93874300 0.70767900 1 Ga Ga22 1 0.43874300 0.29309600 0.29232100 1 Ga Ga23 1 0.29309600 0.56125700 0.29232100 1 Os Os24 1 0.17851100 0.32148900 0.50000000 1 Os Os25 1 0.32148900 0.82148900 0.50000000 1 Os Os26 1 0.82148900 0.67851100 0.50000000 1 Os Os27 1 0.00000000 0.00000000 0.00000000 1 Os Os28 1 0.67851100 0.17851100 0.50000000 1 Os Os29 1 0.50000000 0.50000000 0.00000000 1 " 646733,mp-646733,False,0.5352798871111135,-0.3144790838888885,2001,"# generated using pymatgen data_SmInPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62696178 _cell_length_b 8.62696178 _cell_length_c 3.82525900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999834 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmInPt _chemical_formula_sum 'Sm3 In3 Pt3' _cell_volume 246.55126375 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.62552200 0.50000000 1 Sm Sm1 1 0.62552200 0.00000000 0.50000000 1 Sm Sm2 1 0.37447800 0.37447800 0.50000000 1 In In3 1 0.00000000 0.25089300 0.00000000 1 In In4 1 0.74910700 0.74910700 0.00000000 1 In In5 1 0.25089300 0.00000000 0.00000000 1 Pt Pt6 1 0.00000000 0.00000000 0.50000000 1 Pt Pt7 1 0.66666700 0.33333300 0.50000000 1 Pt Pt8 1 0.33333300 0.66666700 0.50000000 1 " 646507,mp-646507,False,0.020497400999999194,-0.5656001960000012,2001,"# generated using pymatgen data_Hf2Ni2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06214500 _cell_length_b 7.06214500 _cell_length_c 3.38980100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2Ni2Sn _chemical_formula_sum 'Hf4 Ni4 Sn2' _cell_volume 169.06256898 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.66708900 0.16708900 0.50000000 1 Hf Hf1 1 0.33291100 0.83291100 0.50000000 1 Hf Hf2 1 0.83291100 0.66708900 0.50000000 1 Hf Hf3 1 0.16708900 0.33291100 0.50000000 1 Ni Ni4 1 0.62540400 0.87459600 0.00000000 1 Ni Ni5 1 0.12540400 0.62540400 0.00000000 1 Ni Ni6 1 0.87459600 0.37459600 0.00000000 1 Ni Ni7 1 0.37459600 0.12540400 0.00000000 1 Sn Sn8 1 0.50000000 0.50000000 0.00000000 1 Sn Sn9 1 0.00000000 0.00000000 0.00000000 1 " 30133,mp-30133,False,0.019402399499999667,-0.8928115515000001,2001,"# generated using pymatgen data_Ba(CuTe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46979400 _cell_length_b 10.13981300 _cell_length_c 11.55934500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CuTe)2 _chemical_formula_sum 'Ba4 Cu8 Te8' _cell_volume 523.90275208 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.25780000 0.67814800 1 Ba Ba1 1 0.25000000 0.74220000 0.32185200 1 Ba Ba2 1 0.75000000 0.75780000 0.82185200 1 Ba Ba3 1 0.25000000 0.24220000 0.17814800 1 Cu Cu4 1 0.25000000 0.57457500 0.04417200 1 Cu Cu5 1 0.75000000 0.42542500 0.95582800 1 Cu Cu6 1 0.75000000 0.92542500 0.54417200 1 Cu Cu7 1 0.25000000 0.07457500 0.45582800 1 Cu Cu8 1 0.75000000 0.44362300 0.38717000 1 Cu Cu9 1 0.25000000 0.55637700 0.61283000 1 Cu Cu10 1 0.75000000 0.94362300 0.11283000 1 Cu Cu11 1 0.25000000 0.05637700 0.88717000 1 Te Te12 1 0.25000000 0.33956000 0.46229100 1 Te Te13 1 0.75000000 0.66044000 0.53770900 1 Te Te14 1 0.75000000 0.16044000 0.96229100 1 Te Te15 1 0.25000000 0.83956000 0.03770900 1 Te Te16 1 0.75000000 0.02317400 0.33025400 1 Te Te17 1 0.25000000 0.97682600 0.66974600 1 Te Te18 1 0.75000000 0.52317400 0.16974600 1 Te Te19 1 0.25000000 0.47682600 0.83025400 1 " 698293,mp-698293,False,0.10284190989166841,-1.3484374099166665,2001,"# generated using pymatgen data_VPH6C2N3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27222800 _cell_length_b 8.30226983 _cell_length_c 9.16466679 _cell_angle_alpha 68.04486970 _cell_angle_beta 70.83432952 _cell_angle_gamma 78.51311575 _symmetry_Int_Tables_number 1 _chemical_formula_structural VPH6C2N3O7 _chemical_formula_sum 'V2 P2 H12 C4 N6 O14' _cell_volume 416.50136923 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.66309800 0.57355700 0.15359800 1 V V1 1 0.33690200 0.42644300 0.84640200 1 P P2 1 0.17232100 0.65238500 0.09135300 1 P P3 1 0.82767900 0.34761500 0.90864700 1 H H4 1 0.70289300 0.83602500 0.70840600 1 H H5 1 0.29710700 0.16397500 0.29159400 1 H H6 1 0.93537700 0.97649500 0.20790300 1 H H7 1 0.06462300 0.02350500 0.79209700 1 H H8 1 0.97001500 0.68541100 0.37541700 1 H H9 1 0.02998500 0.31458900 0.62458300 1 H H10 1 0.65538800 0.05263900 0.59079300 1 H H11 1 0.34461200 0.94736100 0.40920700 1 H H12 1 0.89224500 0.63123800 0.58844900 1 H H13 1 0.10775500 0.36876200 0.41155100 1 H H14 1 0.77841000 0.13124900 0.30015600 1 H H15 1 0.22159000 0.86875100 0.69984400 1 C C16 1 0.52599100 0.40035000 0.52165300 1 C C17 1 0.47400900 0.59965000 0.47834700 1 C C18 1 0.82989600 0.88860500 0.45999500 1 C C19 1 0.17010400 0.11139500 0.54000500 1 N N20 1 0.72143400 0.92877500 0.59635000 1 N N21 1 0.27856600 0.07122500 0.40365000 1 N N22 1 0.92224600 0.72387100 0.47550800 1 N N23 1 0.07775400 0.27612900 0.52449200 1 N N24 1 0.85010600 0.00723200 0.31225500 1 N N25 1 0.14989400 0.99276800 0.68774500 1 O O26 1 0.61337100 0.34090900 0.40589400 1 O O27 1 0.38662900 0.65909100 0.59410600 1 O O28 1 0.35007800 0.53900700 0.18685300 1 O O29 1 0.64992200 0.46099300 0.81314700 1 O O30 1 0.94408300 0.56648700 0.20496000 1 O O31 1 0.05591700 0.43351300 0.79504000 1 O O32 1 0.23178100 0.61133000 0.92607300 1 O O33 1 0.76821900 0.38867000 0.07392700 1 O O34 1 0.47592500 0.30890500 0.67339800 1 O O35 1 0.52407500 0.69109500 0.32660200 1 O O36 1 0.69302200 0.74074000 0.98989700 1 O O37 1 0.30697800 0.25926000 0.01010300 1 O O38 1 0.15865300 0.84232800 0.06011800 1 O O39 1 0.84134700 0.15767200 0.93988200 1 " 30134,mp-30134,False,0.20840376997023746,-0.008508347916666548,2001,"# generated using pymatgen data_Li8Al3Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25926500 _cell_length_b 6.25926500 _cell_length_c 6.25926500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li8Al3Si5 _chemical_formula_sum 'Li8 Al3 Si5' _cell_volume 245.22797749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25359300 0.74640700 0.25359300 1 Li Li1 1 0.74640700 0.25359300 0.25359300 1 Li Li2 1 0.25359300 0.25359300 0.74640700 1 Li Li3 1 0.00000000 0.00000000 0.00000000 1 Li Li4 1 0.00000000 0.50000000 0.50000000 1 Li Li5 1 0.74640700 0.74640700 0.74640700 1 Li Li6 1 0.50000000 0.00000000 0.50000000 1 Li Li7 1 0.50000000 0.50000000 0.00000000 1 Al Al8 1 0.00000000 0.00000000 0.50000000 1 Al Al9 1 0.00000000 0.50000000 0.00000000 1 Al Al10 1 0.50000000 0.00000000 0.00000000 1 Si Si11 1 0.24708400 0.24708400 0.24708400 1 Si Si12 1 0.50000000 0.50000000 0.50000000 1 Si Si13 1 0.75291600 0.24708400 0.75291600 1 Si Si14 1 0.75291600 0.75291600 0.24708400 1 Si Si15 1 0.24708400 0.75291600 0.75291600 1 " 30101,mp-30101,False,0.0,-1.1224033663888884,2001,"# generated using pymatgen data_Ba4Si3Br2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97138900 _cell_length_b 8.90485300 _cell_length_c 15.25587006 _cell_angle_alpha 78.05881846 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Si3Br2 _chemical_formula_sum 'Ba16 Si12 Br8' _cell_volume 1192.40103392 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.71111800 0.52119700 0.95543100 1 Ba Ba1 1 0.21111800 0.97880300 0.04456900 1 Ba Ba2 1 0.28888200 0.47880300 0.04456900 1 Ba Ba3 1 0.78888200 0.02119700 0.95543100 1 Ba Ba4 1 0.66171600 0.73427900 0.33069200 1 Ba Ba5 1 0.16171600 0.76572100 0.66930800 1 Ba Ba6 1 0.33828400 0.26572100 0.66930800 1 Ba Ba7 1 0.83828400 0.23427900 0.33069200 1 Ba Ba8 1 0.06195700 0.37066200 0.85429000 1 Ba Ba9 1 0.56195700 0.12933800 0.14571000 1 Ba Ba10 1 0.93804300 0.62933800 0.14571000 1 Ba Ba11 1 0.43804300 0.87066200 0.85429000 1 Ba Ba12 1 0.67802900 0.61847000 0.65382900 1 Ba Ba13 1 0.17802900 0.88153000 0.34617100 1 Ba Ba14 1 0.32197100 0.38153000 0.34617100 1 Ba Ba15 1 0.82197100 0.11847000 0.65382900 1 Si Si16 1 0.06489300 0.73927900 0.91233600 1 Si Si17 1 0.56489300 0.76072100 0.08766400 1 Si Si18 1 0.93510700 0.26072100 0.08766400 1 Si Si19 1 0.43510700 0.23927900 0.91233600 1 Si Si20 1 0.43243000 0.49212700 0.81534000 1 Si Si21 1 0.93243000 0.00787300 0.18466000 1 Si Si22 1 0.56757000 0.50787300 0.18466000 1 Si Si23 1 0.06757000 0.99212700 0.81534000 1 Si Si24 1 0.63003000 0.30251900 0.80221100 1 Si Si25 1 0.13003000 0.19748100 0.19778900 1 Si Si26 1 0.36997000 0.69748100 0.19778900 1 Si Si27 1 0.86997000 0.80251900 0.80221100 1 Br Br28 1 0.35929000 0.63422000 0.50748200 1 Br Br29 1 0.85929000 0.86578000 0.49251800 1 Br Br30 1 0.64071000 0.36578000 0.49251800 1 Br Br31 1 0.14071000 0.13422000 0.50748200 1 Br Br32 1 0.49340100 0.94644700 0.63698500 1 Br Br33 1 0.99340100 0.55355300 0.36301500 1 Br Br34 1 0.50659900 0.05355300 0.36301500 1 Br Br35 1 0.00659900 0.44644700 0.63698500 1 " 1172881,mp-1172881,False,0.0,-2.687457624177989,2001,"# generated using pymatgen data_La6Ti3Se9O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97296868 _cell_length_b 11.19100175 _cell_length_c 22.27475849 _cell_angle_alpha 96.68562816 _cell_angle_beta 95.11648757 _cell_angle_gamma 90.00000207 _symmetry_Int_Tables_number 1 _chemical_formula_structural La6Ti3Se9O5 _chemical_formula_sum 'La12 Ti6 Se18 O10' _cell_volume 979.66122835 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.36261086 0.34937498 0.72522171 1 La La1 1 0.46279619 0.25416123 0.92559238 1 La La2 1 0.53720381 0.74583877 0.07440762 1 La La3 1 0.88774989 0.98597721 0.77549979 1 La La4 1 0.95921970 0.74685679 0.91843939 1 La La5 1 0.78954325 0.54156748 0.57908649 1 La La6 1 0.63738914 0.65062502 0.27477829 1 La La7 1 0.04078030 0.25314321 0.08156061 1 La La8 1 0.21045675 0.45843252 0.42091351 1 La La9 1 0.78853765 0.99253848 0.57707529 1 La La10 1 0.21146235 0.00746152 0.42292471 1 La La11 1 0.11225011 0.01402279 0.22450021 1 Ti Ti12 1 0.26956264 0.26011174 0.53912527 1 Ti Ti13 1 0.64167251 0.34392514 0.28334501 1 Ti Ti14 1 0.35832749 0.65607486 0.71665499 1 Ti Ti15 1 -0.00000000 0.50000000 0.00000000 1 Ti Ti16 1 0.73043736 0.73988826 0.46087473 1 Ti Ti17 1 0.50000000 -0.00000000 0.00000000 1 Se Se18 1 0.59062604 0.18545218 0.18125209 1 Se Se19 1 0.40937396 0.81454782 0.81874791 1 Se Se20 1 0.27224061 0.76407776 0.54448122 1 Se Se21 1 0.16327315 0.22437635 0.32654631 1 Se Se22 1 0.96014972 0.02936935 0.92029944 1 Se Se23 1 0.90721736 0.25279790 0.81443472 1 Se Se24 1 0.18995451 0.71791046 0.37990901 1 Se Se25 1 0.11261426 0.44917184 0.22522852 1 Se Se26 1 0.72775939 0.23592224 0.45551878 1 Se Se27 1 0.65608914 0.93864255 0.31217827 1 Se Se28 1 0.03985028 0.97063065 0.07970056 1 Se Se29 1 0.83672685 0.77562365 0.67345369 1 Se Se30 1 0.45942213 0.52601153 0.91884425 1 Se Se31 1 0.09278264 0.74720210 0.18556528 1 Se Se32 1 0.34391086 0.06135745 0.68782173 1 Se Se33 1 0.88738574 0.55082816 0.77477148 1 Se Se34 1 0.54057787 0.47398847 0.08115575 1 Se Se35 1 0.81004549 0.28208954 0.62009099 1 O O36 1 0.26548141 0.42964117 0.53096281 1 O O37 1 0.98878826 0.32914803 0.97757652 1 O O38 1 0.48711024 0.82795569 0.97422047 1 O O39 1 0.26755288 0.08271475 0.53510576 1 O O40 1 0.73244712 0.91728525 0.46489424 1 O O41 1 0.67201920 0.46795407 0.34403839 1 O O42 1 0.01121174 0.67085197 0.02242348 1 O O43 1 0.73451859 0.57035883 0.46903719 1 O O44 1 0.51288976 0.17204431 0.02577953 1 O O45 1 0.32798080 0.53204593 0.65596161 1 " 30136,mp-30136,False,0.0026973462499988443,-1.5591329222727273,2001,"# generated using pymatgen data_Hg2Mo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99525900 _cell_length_b 6.19354980 _cell_length_c 14.53153653 _cell_angle_alpha 98.87312985 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2Mo2O7 _chemical_formula_sum 'Hg4 Mo4 O14' _cell_volume 355.27713511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.33361300 0.58289600 0.93696200 1 Hg Hg1 1 0.33361300 0.91710500 0.56303900 1 Hg Hg2 1 0.66638600 0.41710400 0.06303900 1 Hg Hg3 1 0.66638600 0.08289500 0.43696200 1 Mo Mo4 1 0.97302300 0.49750900 0.68624100 1 Mo Mo5 1 0.97302300 0.00249300 0.81375900 1 Mo Mo6 1 0.02697900 0.50249100 0.31375800 1 Mo Mo7 1 0.02697900 0.99750700 0.18624200 1 O O8 1 0.04012300 0.25000000 0.75000000 1 O O9 1 0.95987700 0.75000000 0.25000000 1 O O10 1 0.52852700 0.50927100 0.69808700 1 O O11 1 0.52852700 0.99073000 0.80191300 1 O O12 1 0.47147300 0.49073100 0.30191300 1 O O13 1 0.47147300 0.00927000 0.19808800 1 O O14 1 0.02448700 0.36870500 0.57175600 1 O O15 1 0.02448700 0.13129600 0.92824400 1 O O16 1 0.96719000 0.19591300 0.33126100 1 O O17 1 0.96719000 0.30408600 0.16873900 1 O O18 1 0.03281000 0.80408700 0.66873900 1 O O19 1 0.97551200 0.63129500 0.42824400 1 O O20 1 0.97551200 0.86870400 0.07175600 1 O O21 1 0.03281000 0.69591300 0.83126100 1 " 16788,mp-16788,False,0.01922267531249844,-3.2608701196874996,2001,"# generated using pymatgen data_Gd2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23571300 _cell_length_b 7.10063200 _cell_length_c 11.20256300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2SiTeO4 _chemical_formula_sum 'Gd8 Si4 Te4 O16' _cell_volume 496.02151987 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.38795400 0.75000000 0.50000000 1 Gd Gd1 1 0.38795400 0.75000000 0.00000000 1 Gd Gd2 1 0.61204600 0.25000000 0.50000000 1 Gd Gd3 1 0.61204600 0.25000000 0.00000000 1 Gd Gd4 1 0.88878000 0.96669600 0.75000000 1 Gd Gd5 1 0.88878000 0.53330400 0.25000000 1 Gd Gd6 1 0.11122000 0.46669600 0.75000000 1 Gd Gd7 1 0.11122000 0.03330400 0.25000000 1 Si Si8 1 0.11474700 0.25000000 0.00000000 1 Si Si9 1 0.88525300 0.75000000 0.00000000 1 Si Si10 1 0.88525300 0.75000000 0.50000000 1 Si Si11 1 0.11474700 0.25000000 0.50000000 1 Te Te12 1 0.59149200 0.59219200 0.75000000 1 Te Te13 1 0.59149200 0.90780800 0.25000000 1 Te Te14 1 0.40850800 0.09219200 0.75000000 1 Te Te15 1 0.40850800 0.40780800 0.25000000 1 O O16 1 0.27318000 0.07251600 0.46649100 1 O O17 1 0.27318000 0.42748400 0.53350900 1 O O18 1 0.72682000 0.57251600 0.03350900 1 O O19 1 0.72682000 0.92748400 0.96649100 1 O O20 1 0.72682000 0.92748400 0.53350900 1 O O21 1 0.72682000 0.57251600 0.46649100 1 O O22 1 0.27318000 0.42748400 0.96649100 1 O O23 1 0.27318000 0.07251600 0.03350900 1 O O24 1 0.05013500 0.76492600 0.38323000 1 O O25 1 0.05013500 0.76492600 0.11677000 1 O O26 1 0.94986500 0.26492600 0.11677000 1 O O27 1 0.94986500 0.23507400 0.88323000 1 O O28 1 0.94986500 0.23507400 0.61677000 1 O O29 1 0.94986500 0.26492600 0.38323000 1 O O30 1 0.05013500 0.73507400 0.88323000 1 O O31 1 0.05013500 0.73507400 0.61677000 1 " 644533,mp-644533,False,0.027490613666667052,-0.4656468499999998,2001,"# generated using pymatgen data_Yb2Ga10Ru3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94103500 _cell_length_b 8.94103500 _cell_length_c 6.37818800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Ga10Ru3 _chemical_formula_sum 'Yb4 Ga20 Ru6' _cell_volume 509.88578674 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.18355400 0.68355400 0.00000000 1 Yb Yb1 1 0.81644600 0.31644600 0.00000000 1 Yb Yb2 1 0.68355400 0.81644600 0.00000000 1 Yb Yb3 1 0.31644600 0.18355400 0.00000000 1 Ga Ga4 1 0.06072100 0.20652300 0.70808600 1 Ga Ga5 1 0.93927900 0.79347700 0.70808600 1 Ga Ga6 1 0.56072100 0.29347700 0.70808600 1 Ga Ga7 1 0.43927900 0.70652300 0.70808600 1 Ga Ga8 1 0.79347700 0.06072100 0.70808600 1 Ga Ga9 1 0.20652300 0.93927900 0.70808600 1 Ga Ga10 1 0.70652300 0.56072100 0.70808600 1 Ga Ga11 1 0.29347700 0.43927900 0.70808600 1 Ga Ga12 1 0.93927900 0.79347700 0.29191400 1 Ga Ga13 1 0.06072100 0.20652300 0.29191400 1 Ga Ga14 1 0.43927900 0.70652300 0.29191400 1 Ga Ga15 1 0.56072100 0.29347700 0.29191400 1 Ga Ga16 1 0.20652300 0.93927900 0.29191400 1 Ga Ga17 1 0.79347700 0.06072100 0.29191400 1 Ga Ga18 1 0.29347700 0.43927900 0.29191400 1 Ga Ga19 1 0.70652300 0.56072100 0.29191400 1 Ga Ga20 1 0.00000000 0.50000000 0.71520800 1 Ga Ga21 1 0.50000000 0.00000000 0.71520800 1 Ga Ga22 1 0.00000000 0.50000000 0.28479200 1 Ga Ga23 1 0.50000000 0.00000000 0.28479200 1 Ru Ru24 1 0.17931200 0.67931200 0.50000000 1 Ru Ru25 1 0.82068800 0.32068800 0.50000000 1 Ru Ru26 1 0.67931200 0.82068800 0.50000000 1 Ru Ru27 1 0.32068800 0.17931200 0.50000000 1 Ru Ru28 1 0.00000000 0.00000000 0.00000000 1 Ru Ru29 1 0.50000000 0.50000000 0.00000000 1 " 30143,mp-30143,False,0.0,-1.8209303972727275,2001,"# generated using pymatgen data_U(IO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.63134300 _cell_length_b 4.26592800 _cell_length_c 5.79884304 _cell_angle_alpha 64.33257297 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(IO4)2 _chemical_formula_sum 'U2 I4 O16' _cell_volume 370.81974232 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50000000 0.50000000 0.00000000 1 U U1 1 0.00000000 0.50000000 0.50000000 1 I I2 1 0.66105100 0.90365000 0.28493800 1 I I3 1 0.16105100 0.09635000 0.21506200 1 I I4 1 0.33894900 0.09635000 0.71506200 1 I I5 1 0.83894900 0.90365000 0.78493800 1 O O6 1 0.44213500 0.33026400 0.29542400 1 O O7 1 0.94213500 0.66973600 0.20457600 1 O O8 1 0.55786500 0.66973600 0.70457600 1 O O9 1 0.05786500 0.33026400 0.79542400 1 O O10 1 0.62908400 0.34143500 0.24914200 1 O O11 1 0.12908400 0.65856500 0.25085800 1 O O12 1 0.93661900 0.92465200 0.61116500 1 O O13 1 0.43661900 0.07534800 0.88883500 1 O O14 1 0.06338100 0.07534800 0.38883500 1 O O15 1 0.56338100 0.92465200 0.11116500 1 O O16 1 0.77182100 0.04364800 0.51216400 1 O O17 1 0.27182100 0.95635200 0.98783600 1 O O18 1 0.22817900 0.95635200 0.48783600 1 O O19 1 0.72817900 0.04364800 0.01216400 1 O O20 1 0.87091600 0.34143500 0.74914200 1 O O21 1 0.37091600 0.65856500 0.75085800 1 " 30145,mp-30145,False,0.007649601086960445,-0.7904102748029892,2001,"# generated using pymatgen data_Rb2Bi8Se13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22101800 _cell_length_b 13.89366300 _cell_length_c 25.28277318 _cell_angle_alpha 83.36858049 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Bi8Se13 _chemical_formula_sum 'Rb4 Bi16 Se26' _cell_volume 1472.79838940 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.41867300 0.11900800 1 Rb Rb1 1 0.25000000 0.58132700 0.88099200 1 Rb Rb2 1 0.25000000 0.27719300 0.36172200 1 Rb Rb3 1 0.75000000 0.72280700 0.63827800 1 Bi Bi4 1 0.25000000 0.57160900 0.43631100 1 Bi Bi5 1 0.75000000 0.42839100 0.56368900 1 Bi Bi6 1 0.25000000 0.80913600 0.16932900 1 Bi Bi7 1 0.75000000 0.19086400 0.83067100 1 Bi Bi8 1 0.75000000 0.04634900 0.07001600 1 Bi Bi9 1 0.25000000 0.95365100 0.92998400 1 Bi Bi10 1 0.75000000 0.88338700 0.30759800 1 Bi Bi11 1 0.25000000 0.11661300 0.69240200 1 Bi Bi12 1 0.75000000 0.56360000 0.26753000 1 Bi Bi13 1 0.25000000 0.43640000 0.73247000 1 Bi Bi14 1 0.75000000 0.72278000 0.03208900 1 Bi Bi15 1 0.25000000 0.27722000 0.96791100 1 Bi Bi16 1 0.25000000 0.12499800 0.21240200 1 Bi Bi17 1 0.75000000 0.87500200 0.78759800 1 Bi Bi18 1 0.25000000 0.95006500 0.44047600 1 Bi Bi19 1 0.75000000 0.04993500 0.55952400 1 Se Se20 1 0.25000000 0.38781000 0.48779900 1 Se Se21 1 0.75000000 0.61219000 0.51220100 1 Se Se22 1 0.75000000 0.48360900 0.37262800 1 Se Se23 1 0.25000000 0.51639100 0.62737200 1 Se Se24 1 0.25000000 0.44649900 0.23885000 1 Se Se25 1 0.75000000 0.55350100 0.76115000 1 Se Se26 1 0.25000000 0.74105800 0.27967300 1 Se Se27 1 0.75000000 0.25894200 0.72032700 1 Se Se28 1 0.75000000 0.67653200 0.14596300 1 Se Se29 1 0.25000000 0.32346800 0.85403700 1 Se Se30 1 0.25000000 0.59324400 0.02124100 1 Se Se31 1 0.75000000 0.40675600 0.97875900 1 Se Se32 1 0.25000000 0.89650500 0.04841900 1 Se Se33 1 0.75000000 0.10349500 0.95158100 1 Se Se34 1 0.25000000 0.18522000 0.08780600 1 Se Se35 1 0.75000000 0.81478000 0.91219400 1 Se Se36 1 0.75000000 0.24640200 0.23513800 1 Se Se37 1 0.25000000 0.75359800 0.76486200 1 Se Se38 1 0.75000000 0.96330100 0.18245700 1 Se Se39 1 0.25000000 0.03669900 0.81754300 1 Se Se40 1 0.25000000 0.90075500 0.55094600 1 Se Se41 1 0.75000000 0.09924500 0.44905400 1 Se Se42 1 0.25000000 0.19020900 0.58556600 1 Se Se43 1 0.75000000 0.80979100 0.41443400 1 Se Se44 1 0.75000000 0.97347100 0.68074700 1 Se Se45 1 0.25000000 0.02652900 0.31925300 1 " 30146,mp-30146,False,0.004626043888891651,-3.1165733316666664,2001,"# generated using pymatgen data_CaSn2F6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49578000 _cell_length_b 7.36290658 _cell_length_c 9.97323499 _cell_angle_alpha 98.73279153 _cell_angle_beta 101.30301163 _cell_angle_gamma 92.60599462 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSn2F6 _chemical_formula_sum 'Ca2 Sn4 F12' _cell_volume 319.01279155 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.40062600 0.25414200 0.05344900 1 Ca Ca1 1 0.59937400 0.74585800 0.94655100 1 Sn Sn2 1 0.36151700 0.78879000 0.26811300 1 Sn Sn3 1 0.63848300 0.21121000 0.73188700 1 Sn Sn4 1 0.98022700 0.72566100 0.63358700 1 Sn Sn5 1 0.01977300 0.27433900 0.36641300 1 F F6 1 0.90826200 0.43870800 0.61226100 1 F F7 1 0.09173800 0.56129200 0.38773900 1 F F8 1 0.05472900 0.73493500 0.85498100 1 F F9 1 0.94527100 0.26506500 0.14501900 1 F F10 1 0.89711200 0.78951000 0.17616100 1 F F11 1 0.10288800 0.21049000 0.82383900 1 F F12 1 0.61296000 0.04268600 0.89198500 1 F F13 1 0.38704000 0.95731400 0.10801500 1 F F14 1 0.53053500 0.30895800 0.30536400 1 F F15 1 0.46946500 0.69104200 0.69463600 1 F F16 1 0.63707300 0.42480600 0.89851000 1 F F17 1 0.36292700 0.57519400 0.10149000 1 " 30147,mp-30147,False,0.0,-0.9835340377777774,2001,"# generated using pymatgen data_ZrTiAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94176161 _cell_length_b 7.94176161 _cell_length_c 7.94176161 _cell_angle_alpha 152.38779941 _cell_angle_beta 152.38779941 _cell_angle_gamma 39.44725537 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiAs _chemical_formula_sum 'Zr2 Ti2 As2' _cell_volume 107.40589758 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.67957900 0.67957900 0.00000000 1 Zr Zr1 1 0.32042100 0.32042100 0.00000000 1 Ti Ti2 1 0.50000000 0.00000000 0.50000000 1 Ti Ti3 1 0.00000000 0.50000000 0.50000000 1 As As4 1 0.12878000 0.12878000 0.00000000 1 As As5 1 0.87122000 0.87122000 0.00000000 1 " 698449,mp-698449,False,0.0027567808571440366,-0.9324814078333339,2001,"# generated using pymatgen data_PH12C2N6O3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62016989 _cell_length_b 7.62016989 _cell_length_c 11.86778689 _cell_angle_alpha 64.20401915 _cell_angle_beta 64.20401915 _cell_angle_gamma 57.71095823 _symmetry_Int_Tables_number 1 _chemical_formula_structural PH12C2N6O3F _chemical_formula_sum 'P2 H24 C4 N12 O6 F2' _cell_volume 505.56664435 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.80156600 0.80156600 0.12705300 1 P P1 1 0.27466100 0.27466100 0.69534400 1 H H2 1 0.30230000 0.86115100 0.86929200 1 H H3 1 0.86115100 0.30230000 0.86929200 1 H H4 1 0.29589600 0.62930400 0.99070400 1 H H5 1 0.62930400 0.29589600 0.99070400 1 H H6 1 0.86192900 0.62265700 0.71276400 1 H H7 1 0.62265700 0.86192900 0.71276400 1 H H8 1 0.13925900 0.37807300 0.15376600 1 H H9 1 0.37807300 0.13925900 0.15376600 1 H H10 1 0.83433000 0.15246900 0.14722200 1 H H11 1 0.15246900 0.83433000 0.14722200 1 H H12 1 0.82839200 0.38735600 0.14714700 1 H H13 1 0.38735600 0.82839200 0.14714700 1 H H14 1 0.02364700 0.53381300 0.34524800 1 H H15 1 0.53381300 0.02364700 0.34524800 1 H H16 1 0.05284800 0.48553100 0.49860700 1 H H17 1 0.48553100 0.05284800 0.49860700 1 H H18 1 0.77491700 0.44201600 0.34053300 1 H H19 1 0.44201600 0.77491700 0.34053300 1 H H20 1 0.67655800 0.27442900 0.48501200 1 H H21 1 0.27442900 0.67655800 0.48501200 1 H H22 1 0.91690600 0.24918400 0.68224400 1 H H23 1 0.24918400 0.91690600 0.68224400 1 H H24 1 0.72634500 0.20033300 0.66927200 1 H H25 1 0.20033300 0.72634500 0.66927200 1 C C26 1 0.59504900 0.59504900 0.85936000 1 C C27 1 0.11950100 0.11950100 0.15046300 1 C C28 1 0.86908400 0.36208700 0.50079700 1 C C29 1 0.36208700 0.86908400 0.50079700 1 N N30 1 0.38422200 0.70109300 0.91129400 1 N N31 1 0.70109300 0.38422200 0.91129400 1 N N32 1 0.70090500 0.70090500 0.75542500 1 N N33 1 0.21890900 0.21890900 0.15282000 1 N N34 1 0.91171200 0.22660900 0.15016400 1 N N35 1 0.22660900 0.91171200 0.15016400 1 N N36 1 0.99744500 0.46351600 0.44311000 1 N N37 1 0.46351600 0.99744500 0.44311000 1 N N38 1 0.78505100 0.34164000 0.43142100 1 N N39 1 0.34164000 0.78505100 0.43142100 1 N N40 1 0.82322600 0.27758600 0.62998500 1 N N41 1 0.27758600 0.82322600 0.62998500 1 O O42 1 0.67048900 0.67048900 0.18332400 1 O O43 1 0.67142800 0.02244700 0.15534100 1 O O44 1 0.02244700 0.67142800 0.15534100 1 O O45 1 0.14252500 0.14252500 0.77182500 1 O O46 1 0.15057600 0.50118600 0.61873000 1 O O47 1 0.50118600 0.15057600 0.61873000 1 F F48 1 0.85666600 0.85666600 0.97073700 1 F F49 1 0.31398600 0.31398600 0.80434300 1 " 645514,mp-645514,False,0.0,-0.3191957317647064,2001,"# generated using pymatgen data_Bi12Rh3Br2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.31387563 _cell_length_b 16.61956622 _cell_length_c 9.28253237 _cell_angle_alpha 84.98396409 _cell_angle_beta 64.69020909 _cell_angle_gamma 30.32582683 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi12Rh3Br2 _chemical_formula_sum 'Bi24 Rh6 Br4' _cell_volume 1014.98580889 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.44245600 0.45119800 0.30758600 1 Bi Bi1 1 0.36763100 0.85591600 0.05742700 1 Bi Bi2 1 0.30758600 0.79876000 0.44245600 1 Bi Bi3 1 0.94241400 0.45124000 0.80754400 1 Bi Bi4 1 0.71902600 0.05742700 0.85591600 1 Bi Bi5 1 0.79880200 0.80754400 0.45124000 1 Bi Bi6 1 0.10731100 0.78591700 0.78727200 1 Bi Bi7 1 0.14268900 0.46408300 0.46272800 1 Bi Bi8 1 0.78591700 0.10731100 0.31949900 1 Bi Bi9 1 0.19257300 0.53097400 0.88236900 1 Bi Bi10 1 0.93050100 0.46272800 0.46408300 1 Bi Bi11 1 0.53097400 0.19257300 0.39408400 1 Bi Bi12 1 0.79876000 0.30758600 0.45119800 1 Bi Bi13 1 0.39408400 0.88236900 0.53097400 1 Bi Bi14 1 0.78727200 0.31949900 0.10731100 1 Bi Bi15 1 0.45124000 0.94241400 0.79880200 1 Bi Bi16 1 0.45119800 0.44245600 0.79876000 1 Bi Bi17 1 0.05742700 0.71902600 0.36763100 1 Bi Bi18 1 0.85591600 0.36763100 0.71902600 1 Bi Bi19 1 0.80754400 0.79880200 0.94241400 1 Bi Bi20 1 0.46408300 0.14268900 0.93050100 1 Bi Bi21 1 0.88236900 0.39408400 0.19257300 1 Bi Bi22 1 0.31949900 0.78727200 0.78591700 1 Bi Bi23 1 0.46272800 0.93050100 0.14268900 1 Rh Rh24 1 0.62500000 0.62500000 0.12500000 1 Rh Rh25 1 0.75000000 0.75000000 0.75000000 1 Rh Rh26 1 0.62500000 0.12500000 0.62500000 1 Rh Rh27 1 0.62500000 0.62500000 0.62500000 1 Rh Rh28 1 0.12500000 0.62500000 0.62500000 1 Rh Rh29 1 0.50000000 0.50000000 0.50000000 1 Br Br30 1 0.79154900 0.20845100 0.79154900 1 Br Br31 1 0.20845100 0.79154900 0.20845100 1 Br Br32 1 0.04154900 0.45845100 0.04154900 1 Br Br33 1 0.45845100 0.04154900 0.45845100 1 " 1106295,mp-1106295,False,0.010024103157895148,-1.643966197532894,2001,"# generated using pymatgen data_Rb2Gd4Cu4S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08157700 _cell_length_b 7.32255852 _cell_length_c 15.44879496 _cell_angle_alpha 82.13047497 _cell_angle_beta 82.40902790 _cell_angle_gamma 73.81743370 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Gd4Cu4S9 _chemical_formula_sum 'Rb2 Gd4 Cu4 S9' _cell_volume 437.10998749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.97266200 0.28491600 0.76976000 1 Rb Rb1 1 0.02733800 0.71508400 0.23024000 1 Gd Gd2 1 0.76695000 0.86250600 0.60359300 1 Gd Gd3 1 0.23305000 0.13749400 0.39640700 1 Gd Gd4 1 0.34634400 0.25354000 0.05377300 1 Gd Gd5 1 0.65365600 0.74646000 0.94622700 1 Cu Cu6 1 0.75105500 0.26961500 0.22827400 1 Cu Cu7 1 0.24894500 0.73038500 0.77172600 1 Cu Cu8 1 0.56626300 0.32643900 0.54103600 1 Cu Cu9 1 0.43373800 0.67356100 0.45896400 1 S S10 1 0.85885100 0.85626000 0.42603800 1 S S11 1 0.14114900 0.14374000 0.57396200 1 S S12 1 0.70523300 0.48842800 0.10110600 1 S S13 1 0.29476700 0.51157200 0.89889400 1 S S14 1 0.60840800 0.40664300 0.37654100 1 S S15 1 0.39159200 0.59335700 0.62345900 1 S S16 1 0.34200600 0.09363100 0.22235700 1 S S17 1 0.65799400 0.90636900 0.77764300 1 S S18 1 0.00000000 0.00000000 0.00000000 1 " 30100,mp-30100,False,0.0,-0.773666401302084,2001,"# generated using pymatgen data_Li2B2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01645714 _cell_length_b 6.01645714 _cell_length_c 12.57834081 _cell_angle_alpha 72.06237465 _cell_angle_beta 72.06237465 _cell_angle_gamma 52.63189540 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2B2Se5 _chemical_formula_sum 'Li4 B4 Se10' _cell_volume 339.82704532 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.85562100 0.89431400 0.93239100 1 Li Li1 1 0.10568600 0.14437900 0.56760900 1 Li Li2 1 0.14437900 0.10568600 0.06760900 1 Li Li3 1 0.89431400 0.85562100 0.43239100 1 B B4 1 0.30748900 0.41142600 0.70737400 1 B B5 1 0.58857400 0.69251100 0.79262600 1 B B6 1 0.69251100 0.58857400 0.29262600 1 B B7 1 0.41142600 0.30748900 0.20737400 1 Se Se8 1 0.75440700 0.24559300 0.25000000 1 Se Se9 1 0.24559300 0.75440700 0.75000000 1 Se Se10 1 0.43223900 0.07449000 0.83946300 1 Se Se11 1 0.92551000 0.56776100 0.66053700 1 Se Se12 1 0.56776100 0.92551000 0.16053700 1 Se Se13 1 0.07449000 0.43223900 0.33946300 1 Se Se14 1 0.59879400 0.26968300 0.56138200 1 Se Se15 1 0.73031700 0.40120600 0.93861800 1 Se Se16 1 0.40120600 0.73031700 0.43861800 1 Se Se17 1 0.26968300 0.59879400 0.06138200 1 " 1106280,mp-1106280,False,0.0,-0.6779938700000001,2001,"# generated using pymatgen data_Ca5Sn3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.45528056 _cell_length_b 9.45528056 _cell_length_c 9.45528056 _cell_angle_alpha 128.66908589 _cell_angle_beta 128.66908589 _cell_angle_gamma 75.54361438 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5Sn3H _chemical_formula_sum 'Ca10 Sn6 H2' _cell_volume 501.38252793 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 0.51014200 0.01014200 0.82446400 1 Ca Ca3 1 0.18567800 0.68567800 0.17553600 1 Ca Ca4 1 0.01014200 0.18567800 0.50000000 1 Ca Ca5 1 0.68567800 0.51014200 0.50000000 1 Ca Ca6 1 0.48985800 0.98985800 0.17553600 1 Ca Ca7 1 0.81432200 0.31432200 0.82446400 1 Ca Ca8 1 0.98985800 0.81432200 0.50000000 1 Ca Ca9 1 0.31432200 0.48985800 0.50000000 1 Sn Sn10 1 0.25000000 0.25000000 0.00000000 1 Sn Sn11 1 0.75000000 0.75000000 0.00000000 1 Sn Sn12 1 0.87272900 0.37272900 0.24545900 1 Sn Sn13 1 0.12727100 0.62727100 0.75454100 1 Sn Sn14 1 0.37272900 0.12727100 0.50000000 1 Sn Sn15 1 0.62727100 0.87272900 0.50000000 1 H H16 1 0.25000000 0.75000000 0.50000000 1 H H17 1 0.75000000 0.25000000 0.50000000 1 " 29985,mp-29985,False,0.0,-1.7851855005128205,2001,"# generated using pymatgen data_LiNb6Cl19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88172500 _cell_length_b 6.95400700 _cell_length_c 28.63649600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNb6Cl19 _chemical_formula_sum 'Li2 Nb12 Cl38' _cell_volume 1370.41566197 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.50000000 0.00000000 1 Li Li1 1 0.00000000 0.50000000 0.50000000 1 Nb Nb2 1 0.28755800 0.34077800 0.10704100 1 Nb Nb3 1 0.71244200 0.34077800 0.39295900 1 Nb Nb4 1 0.28755800 0.65922200 0.89295900 1 Nb Nb5 1 0.71244200 0.65922200 0.60704100 1 Nb Nb6 1 0.71244200 0.65922200 0.89295900 1 Nb Nb7 1 0.28755800 0.65922200 0.60704100 1 Nb Nb8 1 0.71244200 0.34077800 0.10704100 1 Nb Nb9 1 0.28755800 0.34077800 0.39295900 1 Nb Nb10 1 0.50000000 0.77881400 0.81007500 1 Nb Nb11 1 0.50000000 0.77881400 0.68992500 1 Nb Nb12 1 0.50000000 0.22118600 0.18992500 1 Nb Nb13 1 0.50000000 0.22118600 0.31007500 1 Cl Cl14 1 0.25385400 0.61782800 0.05724800 1 Cl Cl15 1 0.74614600 0.61782800 0.44275200 1 Cl Cl16 1 0.25385400 0.38217200 0.94275200 1 Cl Cl17 1 0.74614600 0.38217200 0.55724800 1 Cl Cl18 1 0.74614600 0.38217200 0.94275200 1 Cl Cl19 1 0.25385400 0.38217200 0.55724800 1 Cl Cl20 1 0.74614600 0.61782800 0.05724800 1 Cl Cl21 1 0.25385400 0.61782800 0.44275200 1 Cl Cl22 1 0.00000000 0.79847600 0.94231800 1 Cl Cl23 1 0.00000000 0.79847600 0.55768200 1 Cl Cl24 1 0.50000000 0.54559100 0.34468100 1 Cl Cl25 1 0.50000000 0.54559100 0.15531900 1 Cl Cl26 1 0.50000000 0.45440900 0.65531900 1 Cl Cl27 1 0.50000000 0.45440900 0.84468100 1 Cl Cl28 1 0.24969300 0.03804200 0.34891800 1 Cl Cl29 1 0.75030700 0.03804200 0.15108200 1 Cl Cl30 1 0.24969300 0.96195800 0.65108200 1 Cl Cl31 1 0.75030700 0.96195800 0.84891800 1 Cl Cl32 1 0.75030700 0.96195800 0.65108200 1 Cl Cl33 1 0.24969300 0.96195800 0.84891800 1 Cl Cl34 1 0.75030700 0.03804200 0.34891800 1 Cl Cl35 1 0.24969300 0.03804200 0.15108200 1 Cl Cl36 1 0.50000000 0.17307200 0.44734500 1 Cl Cl37 1 0.50000000 0.17307200 0.05265500 1 Cl Cl38 1 0.50000000 0.82692800 0.55265500 1 Cl Cl39 1 0.50000000 0.82692800 0.94734500 1 Cl Cl40 1 0.50000000 0.94616000 0.25000000 1 Cl Cl41 1 0.50000000 0.05384000 0.75000000 1 Cl Cl42 1 0.26504000 0.35762800 0.25000000 1 Cl Cl43 1 0.73496000 0.35762800 0.25000000 1 Cl Cl44 1 0.26504000 0.64237200 0.75000000 1 Cl Cl45 1 0.73496000 0.64237200 0.75000000 1 Cl Cl46 1 0.00000000 0.47090600 0.34614800 1 Cl Cl47 1 0.00000000 0.47090600 0.15385200 1 Cl Cl48 1 0.00000000 0.52909400 0.65385200 1 Cl Cl49 1 0.00000000 0.52909400 0.84614800 1 Cl Cl50 1 0.00000000 0.20152400 0.44231800 1 Cl Cl51 1 0.00000000 0.20152400 0.05768200 1 " 29986,mp-29986,False,0.0,-0.8770519,2001,"# generated using pymatgen data_La2Al2I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40002661 _cell_length_b 4.40002661 _cell_length_c 17.70004300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000920 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Al2I _chemical_formula_sum 'La4 Al4 I2' _cell_volume 296.76694037 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.38081000 1 La La1 1 0.00000000 0.00000000 0.88081000 1 La La2 1 0.00000000 0.00000000 0.61919000 1 La La3 1 0.00000000 0.00000000 0.11919000 1 Al Al4 1 0.66666700 0.33333300 0.49383900 1 Al Al5 1 0.33333300 0.66666700 0.99383900 1 Al Al6 1 0.33333300 0.66666700 0.50616100 1 Al Al7 1 0.66666700 0.33333300 0.00616100 1 I I8 1 0.33333300 0.66666700 0.25000000 1 I I9 1 0.66666700 0.33333300 0.75000000 1 " 29987,mp-29987,False,0.010150322142855828,-0.9780103021428579,2001,"# generated using pymatgen data_La3(AlI)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.19195022 _cell_length_b 10.19195022 _cell_length_c 12.47796396 _cell_angle_alpha 59.23913734 _cell_angle_beta 59.23913734 _cell_angle_gamma 24.65666486 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3(AlI)2 _chemical_formula_sum 'La6 Al4 I4' _cell_volume 460.70757053 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.83074800 0.83074800 0.39194500 1 La La1 1 0.16925200 0.16925200 0.60805500 1 La La2 1 0.75481000 0.75481000 0.80182700 1 La La3 1 0.24519000 0.24519000 0.19817300 1 La La4 1 0.53458400 0.53458400 0.30915200 1 La La5 1 0.46541600 0.46541600 0.69084800 1 Al Al6 1 0.92697700 0.92697700 0.53337700 1 Al Al7 1 0.07302300 0.07302300 0.46662300 1 Al Al8 1 0.34089200 0.34089200 0.58470200 1 Al Al9 1 0.65910800 0.65910800 0.41529800 1 I I10 1 0.42332900 0.42332900 0.17024200 1 I I11 1 0.57667100 0.57667100 0.82975800 1 I I12 1 0.85845200 0.85845200 0.94055700 1 I I13 1 0.14154800 0.14154800 0.05944300 1 " 29988,mp-29988,False,0.004961382812499693,-1.2619864784913797,2001,"# generated using pymatgen data_CsPd2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56217700 _cell_length_b 10.95102400 _cell_length_c 16.32329500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPd2Cl5 _chemical_formula_sum 'Cs4 Pd8 Cl20' _cell_volume 994.27693543 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.60520300 0.75000000 0.73536600 1 Cs Cs1 1 0.10520300 0.25000000 0.76463400 1 Cs Cs2 1 0.39479700 0.25000000 0.26463400 1 Cs Cs3 1 0.89479700 0.75000000 0.23536600 1 Pd Pd4 1 0.71787800 0.41535500 0.04974100 1 Pd Pd5 1 0.21787800 0.58464500 0.45025900 1 Pd Pd6 1 0.28212200 0.91535500 0.95025900 1 Pd Pd7 1 0.78212200 0.08464500 0.54974100 1 Pd Pd8 1 0.28212200 0.58464500 0.95025900 1 Pd Pd9 1 0.78212200 0.41535500 0.54974100 1 Pd Pd10 1 0.71787800 0.08464500 0.04974100 1 Pd Pd11 1 0.21787800 0.91535500 0.45025900 1 Cl Cl12 1 0.53146400 0.41848700 0.91999800 1 Cl Cl13 1 0.03146400 0.58151300 0.58000200 1 Cl Cl14 1 0.46853600 0.91848700 0.08000200 1 Cl Cl15 1 0.96853600 0.08151300 0.41999800 1 Cl Cl16 1 0.46853600 0.58151300 0.08000200 1 Cl Cl17 1 0.96853600 0.41848700 0.41999800 1 Cl Cl18 1 0.53146400 0.08151300 0.91999800 1 Cl Cl19 1 0.03146400 0.91848700 0.58000200 1 Cl Cl20 1 0.88388300 0.42694900 0.17859200 1 Cl Cl21 1 0.38388300 0.57305100 0.32140800 1 Cl Cl22 1 0.11611700 0.92694900 0.82140800 1 Cl Cl23 1 0.61611700 0.07305100 0.67859200 1 Cl Cl24 1 0.04315800 0.75000000 0.98474800 1 Cl Cl25 1 0.54315800 0.25000000 0.51525200 1 Cl Cl26 1 0.95684200 0.25000000 0.01525200 1 Cl Cl27 1 0.45684200 0.75000000 0.48474800 1 Cl Cl28 1 0.38388300 0.92694900 0.32140800 1 Cl Cl29 1 0.88388300 0.07305100 0.17859200 1 Cl Cl30 1 0.61611700 0.42694900 0.67859200 1 Cl Cl31 1 0.11611700 0.57305100 0.82140800 1 " 29989,mp-29989,False,0.0,-0.9281670542857147,2001,"# generated using pymatgen data_Sm3(SiIr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71374146 _cell_length_b 5.71374146 _cell_length_c 13.41343100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 137.59516640 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3(SiIr)2 _chemical_formula_sum 'Sm6 Si4 Ir4' _cell_volume 295.30844609 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.77297300 0.22702700 0.60386900 1 Sm Sm1 1 0.51734300 0.48265700 0.25000000 1 Sm Sm2 1 0.22702700 0.77297300 0.39613100 1 Sm Sm3 1 0.77297300 0.22702700 0.89613100 1 Sm Sm4 1 0.48265700 0.51734300 0.75000000 1 Sm Sm5 1 0.22702700 0.77297300 0.10386900 1 Si Si6 1 0.06065100 0.93934900 0.58863800 1 Si Si7 1 0.06065100 0.93934900 0.91136200 1 Si Si8 1 0.93934900 0.06065100 0.41136200 1 Si Si9 1 0.93934900 0.06065100 0.08863800 1 Ir Ir10 1 0.81482900 0.18517100 0.25000000 1 Ir Ir11 1 0.18517100 0.81482900 0.75000000 1 Ir Ir12 1 0.50000000 0.50000000 0.00000000 1 Ir Ir13 1 0.50000000 0.50000000 0.50000000 1 " 29992,mp-29992,False,0.0,-2.5612429897222224,2001,"# generated using pymatgen data_AsPbF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77220200 _cell_length_b 7.41579501 _cell_length_c 7.67584950 _cell_angle_alpha 105.66724637 _cell_angle_beta 101.07386720 _cell_angle_gamma 90.87866355 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPbF7 _chemical_formula_sum 'As2 Pb2 F14' _cell_volume 256.03309878 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.64786600 0.81062500 0.71102800 1 As As1 1 0.35213400 0.18937500 0.28897200 1 Pb Pb2 1 0.18194500 0.34979400 0.80453400 1 Pb Pb3 1 0.81805500 0.65020600 0.19546600 1 F F4 1 0.13938100 0.18547500 0.06881200 1 F F5 1 0.43641200 0.79507600 0.49005500 1 F F6 1 0.56358800 0.20492400 0.50994500 1 F F7 1 0.50639700 0.02289600 0.81137000 1 F F8 1 0.49360300 0.97710400 0.18863000 1 F F9 1 0.37229300 0.68041200 0.76083300 1 F F10 1 0.86061900 0.81452500 0.93118800 1 F F11 1 0.27812000 0.57843000 0.08541400 1 F F12 1 0.07694700 0.06010000 0.33729100 1 F F13 1 0.20262600 0.40158400 0.38910500 1 F F14 1 0.72188000 0.42157000 0.91458600 1 F F15 1 0.79737400 0.59841600 0.61089500 1 F F16 1 0.62770700 0.31958800 0.23916700 1 F F17 1 0.92305300 0.93990000 0.66270900 1 " 29993,mp-29993,False,0.0,-3.0571995945833335,2001,"# generated using pymatgen data_TaAgF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11829800 _cell_length_b 5.11829800 _cell_length_c 9.70782700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaAgF6 _chemical_formula_sum 'Ta2 Ag2 F12' _cell_volume 254.31569556 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.00000000 0.00000000 0.50000000 1 Ag Ag2 1 0.50000000 0.50000000 0.25000000 1 Ag Ag3 1 0.50000000 0.50000000 0.75000000 1 F F4 1 0.80984700 0.19015300 0.86063900 1 F F5 1 0.19015300 0.80984700 0.86063900 1 F F6 1 0.19015300 0.80984700 0.13936100 1 F F7 1 0.19015300 0.19015300 0.36063900 1 F F8 1 0.73362900 0.73362900 0.00000000 1 F F9 1 0.26637100 0.73362900 0.50000000 1 F F10 1 0.73362900 0.26637100 0.50000000 1 F F11 1 0.26637100 0.26637100 0.00000000 1 F F12 1 0.80984700 0.19015300 0.13936100 1 F F13 1 0.80984700 0.80984700 0.63936100 1 F F14 1 0.19015300 0.19015300 0.63936100 1 F F15 1 0.80984700 0.80984700 0.36063900 1 " 29995,mp-29995,False,0.0,-1.7345238082142858,2001,"# generated using pymatgen data_La3SiBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.64249266 _cell_length_b 10.64249266 _cell_length_c 10.64249266 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3SiBr3 _chemical_formula_sum 'La12 Si4 Br12' _cell_volume 927.91498184 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.48994000 0.75000000 0.01006000 1 La La1 1 0.75000000 0.23994000 0.26006000 1 La La2 1 0.23994000 0.26006000 0.75000000 1 La La3 1 0.47988100 0.48994000 0.23994000 1 La La4 1 0.26006000 0.01006000 0.02011900 1 La La5 1 0.23994000 0.47988100 0.48994000 1 La La6 1 0.01006000 0.02011900 0.26006000 1 La La7 1 0.01006000 0.48994000 0.75000000 1 La La8 1 0.48994000 0.23994000 0.47988100 1 La La9 1 0.75000000 0.01006000 0.48994000 1 La La10 1 0.02011900 0.26006000 0.01006000 1 La La11 1 0.26006000 0.75000000 0.23994000 1 Si Si12 1 0.25000000 0.25000000 0.25000000 1 Si Si13 1 0.00000000 0.25000000 0.50000000 1 Si Si14 1 0.25000000 0.50000000 0.00000000 1 Si Si15 1 0.50000000 0.00000000 0.25000000 1 Br Br16 1 0.99572700 0.99145400 0.74572700 1 Br Br17 1 0.75427300 0.74572700 0.25000000 1 Br Br18 1 0.99145400 0.74572700 0.99572700 1 Br Br19 1 0.25000000 0.99572700 0.50427300 1 Br Br20 1 0.74572700 0.99572700 0.99145400 1 Br Br21 1 0.50427300 0.25000000 0.99572700 1 Br Br22 1 0.74572700 0.25000000 0.75427300 1 Br Br23 1 0.50427300 0.75427300 0.50854600 1 Br Br24 1 0.75427300 0.50854600 0.50427300 1 Br Br25 1 0.25000000 0.75427300 0.74572700 1 Br Br26 1 0.50854600 0.50427300 0.75427300 1 Br Br27 1 0.99572700 0.50427300 0.25000000 1 " 29996,mp-29996,False,0.0,-1.6610191979761904,2001,"# generated using pymatgen data_La3PI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.87722191 _cell_length_b 10.87722191 _cell_length_c 10.87722191 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3PI3 _chemical_formula_sum 'La12 P4 I12' _cell_volume 990.67699048 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.26836800 0.01836800 0.03673500 1 La La1 1 0.03673500 0.26836800 0.01836800 1 La La2 1 0.48163200 0.75000000 0.01836800 1 La La3 1 0.75000000 0.23163200 0.26836800 1 La La4 1 0.01836800 0.03673500 0.26836800 1 La La5 1 0.01836800 0.48163200 0.75000000 1 La La6 1 0.23163200 0.26836800 0.75000000 1 La La7 1 0.26836800 0.75000000 0.23163200 1 La La8 1 0.23163200 0.46326500 0.48163200 1 La La9 1 0.46326500 0.48163200 0.23163200 1 La La10 1 0.75000000 0.01836800 0.48163200 1 La La11 1 0.48163200 0.23163200 0.46326500 1 P P12 1 0.00000000 0.25000000 0.50000000 1 P P13 1 0.25000000 0.50000000 0.00000000 1 P P14 1 0.50000000 0.00000000 0.25000000 1 P P15 1 0.25000000 0.25000000 0.25000000 1 I I16 1 0.75884500 0.74115500 0.25000000 1 I I17 1 0.50884500 0.25000000 0.99115500 1 I I18 1 0.25000000 0.99115500 0.50884500 1 I I19 1 0.51769000 0.50884500 0.75884500 1 I I20 1 0.99115500 0.98231000 0.74115500 1 I I21 1 0.74115500 0.99115500 0.98231000 1 I I22 1 0.50884500 0.75884500 0.51769000 1 I I23 1 0.75884500 0.51769000 0.50884500 1 I I24 1 0.99115500 0.50884500 0.25000000 1 I I25 1 0.98231000 0.74115500 0.99115500 1 I I26 1 0.25000000 0.75884500 0.74115500 1 I I27 1 0.74115500 0.25000000 0.75884500 1 " 29997,mp-29997,False,0.0,-1.631386813214286,2001,"# generated using pymatgen data_La3AsI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.97376296 _cell_length_b 10.97376296 _cell_length_c 10.97376296 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3AsI3 _chemical_formula_sum 'La12 As4 I12' _cell_volume 1017.29013791 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.76534300 0.53068700 0.51534300 1 La La1 1 0.98465700 0.51534300 0.25000000 1 La La2 1 0.53068700 0.51534300 0.76534300 1 La La3 1 0.25000000 0.76534300 0.73465700 1 La La4 1 0.51534300 0.76534300 0.53068700 1 La La5 1 0.73465700 0.25000000 0.76534300 1 La La6 1 0.51534300 0.25000000 0.98465700 1 La La7 1 0.73465700 0.98465700 0.96931300 1 La La8 1 0.76534300 0.73465700 0.25000000 1 La La9 1 0.96931300 0.73465700 0.98465700 1 La La10 1 0.25000000 0.98465700 0.51534300 1 La La11 1 0.98465700 0.96931300 0.73465700 1 As As12 1 0.75000000 0.75000000 0.75000000 1 As As13 1 0.00000000 0.75000000 0.50000000 1 As As14 1 0.75000000 0.50000000 0.00000000 1 As As15 1 0.50000000 0.00000000 0.75000000 1 I I16 1 0.25869000 0.75000000 0.24131000 1 I I17 1 0.75000000 0.00869000 0.49131000 1 I I18 1 0.00869000 0.49131000 0.75000000 1 I I19 1 0.01738100 0.25869000 0.00869000 1 I I20 1 0.49131000 0.24131000 0.48261900 1 I I21 1 0.00869000 0.01738100 0.25869000 1 I I22 1 0.24131000 0.48261900 0.49131000 1 I I23 1 0.24131000 0.25869000 0.75000000 1 I I24 1 0.49131000 0.75000000 0.00869000 1 I I25 1 0.48261900 0.49131000 0.24131000 1 I I26 1 0.75000000 0.24131000 0.25869000 1 I I27 1 0.25869000 0.00869000 0.01738100 1 " 29998,mp-29998,False,0.0,-1.5287287807142864,2001,"# generated using pymatgen data_La3SbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.22880918 _cell_length_b 11.22880918 _cell_length_c 11.22880918 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3SbI3 _chemical_formula_sum 'La12 Sb4 I12' _cell_volume 1089.88133103 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25948900 0.00948900 0.01897700 1 La La1 1 0.01897700 0.25948900 0.00948900 1 La La2 1 0.49051100 0.75000000 0.00948900 1 La La3 1 0.75000000 0.24051100 0.25948900 1 La La4 1 0.00948900 0.01897700 0.25948900 1 La La5 1 0.00948900 0.49051100 0.75000000 1 La La6 1 0.24051100 0.25948900 0.75000000 1 La La7 1 0.25948900 0.75000000 0.24051100 1 La La8 1 0.24051100 0.48102300 0.49051100 1 La La9 1 0.48102300 0.49051100 0.24051100 1 La La10 1 0.75000000 0.00948900 0.49051100 1 La La11 1 0.49051100 0.24051100 0.48102300 1 Sb Sb12 1 0.00000000 0.25000000 0.50000000 1 Sb Sb13 1 0.25000000 0.50000000 0.00000000 1 Sb Sb14 1 0.50000000 0.00000000 0.25000000 1 Sb Sb15 1 0.25000000 0.25000000 0.25000000 1 I I16 1 0.75648000 0.74352000 0.25000000 1 I I17 1 0.50648000 0.25000000 0.99352000 1 I I18 1 0.25000000 0.99352000 0.50648000 1 I I19 1 0.51296000 0.50648000 0.75648000 1 I I20 1 0.99352000 0.98704000 0.74352000 1 I I21 1 0.74352000 0.99352000 0.98704000 1 I I22 1 0.50648000 0.75648000 0.51296000 1 I I23 1 0.75648000 0.51296000 0.50648000 1 I I24 1 0.99352000 0.50648000 0.25000000 1 I I25 1 0.98704000 0.74352000 0.99352000 1 I I26 1 0.25000000 0.75648000 0.74352000 1 I I27 1 0.74352000 0.25000000 0.75648000 1 " 30003,mp-30003,False,0.0,-1.313453862812499,2001,"# generated using pymatgen data_AuSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53191000 _cell_length_b 8.79132100 _cell_length_c 10.59780800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuSO4 _chemical_formula_sum 'Au8 S8 O32' _cell_volume 794.90723645 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.94643700 0.36619900 0.01590000 1 Au Au1 1 0.44643700 0.63380100 0.48410000 1 Au Au2 1 0.55356300 0.86619900 0.98410000 1 Au Au3 1 0.05356300 0.13380100 0.51590000 1 Au Au4 1 0.05356300 0.63380100 0.98410000 1 Au Au5 1 0.55356300 0.36619900 0.51590000 1 Au Au6 1 0.44643700 0.13380100 0.01590000 1 Au Au7 1 0.94643700 0.86619900 0.48410000 1 S S8 1 0.23039600 0.42120600 0.63833800 1 S S9 1 0.73039500 0.57879400 0.86166200 1 S S10 1 0.26960500 0.92120600 0.36166200 1 S S11 1 0.76960500 0.07879400 0.13833800 1 S S12 1 0.76960500 0.57879400 0.36166200 1 S S13 1 0.26960500 0.42120600 0.13833800 1 S S14 1 0.73039500 0.07879400 0.63833800 1 S S15 1 0.23039600 0.92120600 0.86166200 1 O O16 1 0.36371000 0.36716000 0.02729100 1 O O17 1 0.86371000 0.63284000 0.47270900 1 O O18 1 0.13629000 0.86716000 0.97270900 1 O O19 1 0.63629000 0.13284000 0.52729100 1 O O20 1 0.63629000 0.63284000 0.97270900 1 O O21 1 0.13629000 0.36716000 0.52729100 1 O O22 1 0.86371000 0.13284000 0.02729100 1 O O23 1 0.36371000 0.86716000 0.47270900 1 O O24 1 0.77178200 0.41242000 0.89011900 1 O O25 1 0.27178200 0.58758000 0.60988100 1 O O26 1 0.72821800 0.91242000 0.10988100 1 O O27 1 0.22821800 0.08758000 0.39011900 1 O O28 1 0.22821800 0.58758000 0.10988100 1 O O29 1 0.72821800 0.41242000 0.39011900 1 O O30 1 0.27178200 0.08758000 0.89011900 1 O O31 1 0.77178200 0.91242000 0.60988100 1 O O32 1 0.15198800 0.91291800 0.74216100 1 O O33 1 0.65198800 0.08708200 0.75783900 1 O O34 1 0.34801200 0.41291800 0.25783900 1 O O35 1 0.84801200 0.58708200 0.24216100 1 O O36 1 0.84801200 0.08708200 0.25783900 1 O O37 1 0.34801200 0.91291800 0.24216100 1 O O38 1 0.65198800 0.58708200 0.74216100 1 O O39 1 0.15198800 0.41291800 0.75783900 1 O O40 1 0.11728800 0.82761700 0.35350700 1 O O41 1 0.61728800 0.17238300 0.14649300 1 O O42 1 0.38271200 0.32761700 0.64649300 1 O O43 1 0.88271200 0.67238300 0.85350700 1 O O44 1 0.88271200 0.17238300 0.64649300 1 O O45 1 0.38271200 0.82761700 0.85350700 1 O O46 1 0.61728800 0.67238300 0.35350700 1 O O47 1 0.11728800 0.32761700 0.14649300 1 " 30004,mp-30004,False,0.0016726371428572584,-1.660116522857143,2001,"# generated using pymatgen data_Rb4Br2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.60241230 _cell_length_b 9.60241230 _cell_length_c 9.60241230 _cell_angle_alpha 146.49458369 _cell_angle_beta 146.49458369 _cell_angle_gamma 48.11272098 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Br2O _chemical_formula_sum 'Rb4 Br2 O1' _cell_volume 268.69145246 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.84515400 0.84515400 0.00000000 1 Rb Rb1 1 0.15484600 0.15484600 0.00000000 1 Rb Rb2 1 0.50000000 0.00000000 0.50000000 1 Rb Rb3 1 0.00000000 0.50000000 0.50000000 1 Br Br4 1 0.64329500 0.64329500 0.00000000 1 Br Br5 1 0.35670500 0.35670500 0.00000000 1 O O6 1 0.00000000 0.00000000 0.00000000 1 " 30005,mp-30005,False,0.0,-1.8059584654545455,2001,"# generated using pymatgen data_Rb6Br4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.52394281 _cell_length_b 9.52394281 _cell_length_c 9.52394275 _cell_angle_alpha 89.08636912 _cell_angle_beta 89.08636912 _cell_angle_gamma 89.08637269 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb6Br4O _chemical_formula_sum 'Rb12 Br8 O2' _cell_volume 863.54784429 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.05767300 0.92989600 0.72506200 1 Rb Rb1 1 0.92989600 0.72506200 0.05767300 1 Rb Rb2 1 0.72506200 0.05767300 0.92989600 1 Rb Rb3 1 0.57010400 0.44232700 0.77493800 1 Rb Rb4 1 0.77493800 0.57010400 0.44232700 1 Rb Rb5 1 0.44232700 0.77493800 0.57010400 1 Rb Rb6 1 0.07010400 0.27493800 0.94232700 1 Rb Rb7 1 0.94232700 0.07010400 0.27493800 1 Rb Rb8 1 0.27493800 0.94232700 0.07010400 1 Rb Rb9 1 0.42989600 0.55767300 0.22506200 1 Rb Rb10 1 0.22506200 0.42989600 0.55767300 1 Rb Rb11 1 0.55767300 0.22506200 0.42989600 1 Br Br12 1 0.75000000 0.75000000 0.75000000 1 Br Br13 1 0.25000000 0.25000000 0.25000000 1 Br Br14 1 0.75000000 0.37902100 0.12097900 1 Br Br15 1 0.12097900 0.75000000 0.37902100 1 Br Br16 1 0.37902100 0.12097900 0.75000000 1 Br Br17 1 0.25000000 0.62097900 0.87902100 1 Br Br18 1 0.87902100 0.25000000 0.62097900 1 Br Br19 1 0.62097900 0.87902100 0.25000000 1 O O20 1 0.50000000 0.50000000 0.50000000 1 O O21 1 0.00000000 0.00000000 0.00000000 1 " 30009,mp-30009,False,0.006005768333333439,-0.36985780500000026,2001,"# generated using pymatgen data_KrF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55223999 _cell_length_b 4.55223999 _cell_length_c 4.55223999 _cell_angle_alpha 122.44045171 _cell_angle_beta 122.44045171 _cell_angle_gamma 85.82255785 _symmetry_Int_Tables_number 1 _chemical_formula_structural KrF2 _chemical_formula_sum 'Kr1 F2' _cell_volume 64.05914572 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Kr Kr0 1 0.00000000 0.00000000 0.00000000 1 F F1 1 0.70959300 0.70959300 0.00000000 1 F F2 1 0.29040700 0.29040700 0.00000000 1 " 30010,mp-30010,False,0.0,-1.7441384283333337,2001,"# generated using pymatgen data_AsKrF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.46495300 _cell_length_b 5.38272100 _cell_length_c 11.09435974 _cell_angle_alpha 84.44240331 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsKrF7 _chemical_formula_sum 'As4 Kr4 F28' _cell_volume 622.00677474 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.98706000 0.90676500 0.76878200 1 As As1 1 0.48706000 0.09323500 0.73121800 1 As As2 1 0.01294000 0.09323500 0.23121800 1 As As3 1 0.51294000 0.90676500 0.26878200 1 Kr Kr4 1 0.22129000 0.53705900 0.96705300 1 Kr Kr5 1 0.72129000 0.46294100 0.53294700 1 Kr Kr6 1 0.77871000 0.46294100 0.03294700 1 Kr Kr7 1 0.27871000 0.53705900 0.46705300 1 F F8 1 0.09331800 0.13810100 0.80685600 1 F F9 1 0.59331800 0.86189900 0.69314400 1 F F10 1 0.90668200 0.86189900 0.19314400 1 F F11 1 0.40668200 0.13810100 0.30685600 1 F F12 1 0.87338900 0.01331300 0.86810800 1 F F13 1 0.37338900 0.98668700 0.63189200 1 F F14 1 0.12661100 0.98668700 0.13189200 1 F F15 1 0.62661100 0.01331300 0.36810800 1 F F16 1 0.45259900 0.70957300 0.42146000 1 F F17 1 0.95259900 0.29042700 0.07854000 1 F F18 1 0.54740100 0.29042700 0.57854000 1 F F19 1 0.04740100 0.70957300 0.92146000 1 F F20 1 0.12903200 0.37466900 0.51721500 1 F F21 1 0.62903200 0.62533100 0.98278500 1 F F22 1 0.87096800 0.62533100 0.48278500 1 F F23 1 0.37096800 0.37466900 0.01721500 1 F F24 1 0.38877000 0.76408300 0.19573800 1 F F25 1 0.88877000 0.23591700 0.30426200 1 F F26 1 0.61123000 0.23591700 0.80426200 1 F F27 1 0.11123000 0.76408300 0.69573800 1 F F28 1 0.57208600 0.07813700 0.14030600 1 F F29 1 0.07208600 0.92186300 0.35969400 1 F F30 1 0.42791400 0.92186300 0.85969400 1 F F31 1 0.92791400 0.07813700 0.64030600 1 F F32 1 0.61064600 0.64612600 0.25394600 1 F F33 1 0.11064600 0.35387400 0.24605400 1 F F34 1 0.38935400 0.35387400 0.74605400 1 F F35 1 0.88935400 0.64612600 0.75394600 1 " 30011,mp-30011,False,0.0,-1.8778431358333334,2001,"# generated using pymatgen data_SbKrF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.72288800 _cell_length_b 5.49540900 _cell_length_c 11.21158511 _cell_angle_alpha 84.66662190 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbKrF7 _chemical_formula_sum 'Sb4 Kr4 F28' _cell_volume 657.80102179 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.98894700 0.59662000 0.72986700 1 Sb Sb1 1 0.48894700 0.40338000 0.77013300 1 Sb Sb2 1 0.01105300 0.40338000 0.27013300 1 Sb Sb3 1 0.51105300 0.59662000 0.22986700 1 Kr Kr4 1 0.22921000 0.97520100 0.52990100 1 Kr Kr5 1 0.72921000 0.02479900 0.97009900 1 Kr Kr6 1 0.77079000 0.02479900 0.47009900 1 Kr Kr7 1 0.27079000 0.97520100 0.02990100 1 F F8 1 0.87093200 0.49859800 0.61651600 1 F F9 1 0.37093200 0.50140200 0.88348400 1 F F10 1 0.12906800 0.50140200 0.38348400 1 F F11 1 0.62906800 0.49859800 0.11651600 1 F F12 1 0.09890100 0.34452700 0.69018700 1 F F13 1 0.59890100 0.65547300 0.80981300 1 F F14 1 0.90109900 0.65547300 0.30981300 1 F F15 1 0.40109900 0.34452700 0.19018700 1 F F16 1 0.12649400 0.13641200 0.97973500 1 F F17 1 0.62649400 0.86358800 0.52026500 1 F F18 1 0.87350600 0.86358800 0.02026500 1 F F19 1 0.37350600 0.13641200 0.47973500 1 F F20 1 0.44057000 0.80324400 0.07936600 1 F F21 1 0.94057000 0.19675600 0.42063400 1 F F22 1 0.55943000 0.19675600 0.92063400 1 F F23 1 0.05943000 0.80324400 0.57936600 1 F F24 1 0.58304200 0.41067200 0.36345800 1 F F25 1 0.08304200 0.58932800 0.13654200 1 F F26 1 0.41695800 0.58932800 0.63654200 1 F F27 1 0.91695800 0.41067200 0.86345800 1 F F28 1 0.61278700 0.87625300 0.24705900 1 F F29 1 0.11278700 0.12374700 0.25294100 1 F F30 1 0.38721300 0.12374700 0.75294100 1 F F31 1 0.88721300 0.87625300 0.74705900 1 F F32 1 0.38089200 0.73385000 0.31690800 1 F F33 1 0.88089200 0.26615000 0.18309200 1 F F34 1 0.61910800 0.26615000 0.68309200 1 F F35 1 0.11910800 0.73385000 0.81690800 1 " 30012,mp-30012,False,0.0,-1.5581543241666667,2001,"# generated using pymatgen data_BiKrF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.84372500 _cell_length_b 5.57881500 _cell_length_c 11.51833882 _cell_angle_alpha 84.70638804 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiKrF7 _chemical_formula_sum 'Bi4 Kr4 F28' _cell_volume 693.83159665 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.98946400 0.59973600 0.73222900 1 Bi Bi1 1 0.48946400 0.40026400 0.76777100 1 Bi Bi2 1 0.01053600 0.40026400 0.26777100 1 Bi Bi3 1 0.51053600 0.59973600 0.23222900 1 Kr Kr4 1 0.23214000 0.98380700 0.52866500 1 Kr Kr5 1 0.73214000 0.01619300 0.97133500 1 Kr Kr6 1 0.76786000 0.01619300 0.47133500 1 Kr Kr7 1 0.26786000 0.98380700 0.02866500 1 F F8 1 0.37566000 0.14586300 0.48161900 1 F F9 1 0.87566000 0.85413700 0.01838100 1 F F10 1 0.62434000 0.85413700 0.51838100 1 F F11 1 0.12434000 0.14586300 0.98161900 1 F F12 1 0.63233100 0.50477800 0.11062100 1 F F13 1 0.13233100 0.49522200 0.38937900 1 F F14 1 0.36766900 0.49522200 0.88937900 1 F F15 1 0.86766900 0.50477800 0.61062100 1 F F16 1 0.61461400 0.89975100 0.24490000 1 F F17 1 0.11461400 0.10024900 0.25510000 1 F F18 1 0.38538600 0.10024900 0.75510000 1 F F19 1 0.88538600 0.89975100 0.74490000 1 F F20 1 0.43212500 0.81186600 0.07432600 1 F F21 1 0.93212500 0.18813400 0.42567400 1 F F22 1 0.56787500 0.18813400 0.92567400 1 F F23 1 0.06787500 0.81186600 0.57432600 1 F F24 1 0.59125900 0.41122800 0.37041900 1 F F25 1 0.09125900 0.58877200 0.12958100 1 F F26 1 0.40874100 0.58877200 0.62958100 1 F F27 1 0.90874100 0.41122800 0.87041900 1 F F28 1 0.39562400 0.33212900 0.19245600 1 F F29 1 0.89562400 0.66787100 0.30754400 1 F F30 1 0.60437600 0.66787100 0.80754400 1 F F31 1 0.10437600 0.33212900 0.69245600 1 F F32 1 0.12822900 0.74481500 0.82023000 1 F F33 1 0.62822900 0.25518500 0.67977000 1 F F34 1 0.87177100 0.25518500 0.17977000 1 F F35 1 0.37177100 0.74481500 0.32023000 1 " 30013,mp-30013,False,0.00597238200000616,-1.271078928833333,2001,"# generated using pymatgen data_SbKr3F11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26862400 _cell_length_b 8.87482400 _cell_length_c 9.26700003 _cell_angle_alpha 110.02451797 _cell_angle_beta 115.94460000 _cell_angle_gamma 83.37250809 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbKr3F11 _chemical_formula_sum 'Sb2 Kr6 F22' _cell_volume 574.05671892 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.29044900 0.67844000 0.22098400 1 Sb Sb1 1 0.70955100 0.32156000 0.77901600 1 Kr Kr2 1 0.68310100 0.32893200 0.27050000 1 Kr Kr3 1 0.31689900 0.67106800 0.72950000 1 Kr Kr4 1 0.23614400 0.16649000 0.21853100 1 Kr Kr5 1 0.76385600 0.83351000 0.78146900 1 Kr Kr6 1 0.80951000 0.85243100 0.29303400 1 Kr Kr7 1 0.19049000 0.14756900 0.70696600 1 F F8 1 0.99680400 0.11769900 0.15468900 1 F F9 1 0.00319600 0.88230100 0.84531100 1 F F10 1 0.93822800 0.78807800 0.49229500 1 F F11 1 0.06177200 0.21192200 0.50770500 1 F F12 1 0.68465900 0.92452800 0.09768800 1 F F13 1 0.31534100 0.07547200 0.90231200 1 F F14 1 0.26237700 0.87872200 0.37488300 1 F F15 1 0.73762300 0.12127800 0.62511700 1 F F16 1 0.46036800 0.32053600 0.62291300 1 F F17 1 0.53963200 0.67946400 0.37708700 1 F F18 1 0.63826300 0.20498300 0.88451400 1 F F19 1 0.36173700 0.79501700 0.11548600 1 F F20 1 0.95600700 0.31740000 0.93288200 1 F F21 1 0.04399300 0.68260000 0.06711800 1 F F22 1 0.67420400 0.52144600 0.92790600 1 F F23 1 0.32579600 0.47855400 0.07209400 1 F F24 1 0.48818100 0.80136800 0.69915800 1 F F25 1 0.51181900 0.19863200 0.30084200 1 F F26 1 0.77450200 0.43792100 0.66959400 1 F F27 1 0.22549800 0.56207900 0.33040600 1 F F28 1 0.14587000 0.56003600 0.73705400 1 F F29 1 0.85413000 0.43996400 0.26294600 1 " 698522,mp-698522,False,0.4365970286775349,-1.0780899165942026,2001,"# generated using pymatgen data_Sb3P2H6C2NO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98421100 _cell_length_b 9.61338998 _cell_length_c 10.31071991 _cell_angle_alpha 107.16880883 _cell_angle_beta 97.45501763 _cell_angle_gamma 88.67049731 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb3P2H6C2NO9 _chemical_formula_sum 'Sb6 P4 H12 C4 N2 O18' _cell_volume 655.75878516 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.92994100 0.75153000 0.17426600 1 Sb Sb1 1 0.07005900 0.24847000 0.82573400 1 Sb Sb2 1 0.19008300 0.05366400 0.17531700 1 Sb Sb3 1 0.80991700 0.94633600 0.82468300 1 Sb Sb4 1 0.81190600 0.70087300 0.47402600 1 Sb Sb5 1 0.18809400 0.29912700 0.52597400 1 P P6 1 0.45726600 0.72310800 0.22645100 1 P P7 1 0.54273400 0.27689200 0.77354900 1 P P8 1 0.87993300 0.33089900 0.25388600 1 P P9 1 0.12006700 0.66910100 0.74611400 1 H H10 1 0.51108600 0.53533300 0.85289900 1 H H11 1 0.48891400 0.46466700 0.14710100 1 H H12 1 0.69235300 0.47319200 0.96156700 1 H H13 1 0.30764700 0.52680800 0.03843300 1 H H14 1 0.74161700 0.48515700 0.79913900 1 H H15 1 0.25838300 0.51484300 0.20086100 1 H H16 1 0.44941800 0.72755000 0.73841600 1 H H17 1 0.55058200 0.27245000 0.26158400 1 H H18 1 0.31151400 0.88530000 0.80807500 1 H H19 1 0.68848600 0.11470000 0.19192500 1 H H20 1 0.39937700 0.77140700 0.91277800 1 H H21 1 0.60062300 0.22859300 0.08722200 1 C C22 1 0.63033300 0.46040900 0.85566200 1 C C23 1 0.36966700 0.53959100 0.14433800 1 C C24 1 0.34269500 0.77280900 0.80855600 1 C C25 1 0.65730500 0.22719100 0.19144400 1 N N26 1 0.28451900 0.93919900 0.55593900 1 N N27 1 0.71548100 0.06080100 0.44406100 1 O O28 1 0.71819800 0.17771400 0.78199600 1 O O29 1 0.28180200 0.82228600 0.21800400 1 O O30 1 0.53113800 0.73160000 0.37821800 1 O O31 1 0.46886200 0.26840000 0.62178200 1 O O32 1 0.38053600 0.23851400 0.84772600 1 O O33 1 0.61946400 0.76148600 0.15227400 1 O O34 1 0.85584900 0.48911400 0.24877500 1 O O35 1 0.14415100 0.51088600 0.75122500 1 O O36 1 0.07282200 0.66978500 0.59338400 1 O O37 1 0.92717800 0.33021500 0.40661600 1 O O38 1 0.96258500 0.74950200 0.83483900 1 O O39 1 0.03741500 0.25049800 0.16516100 1 O O40 1 0.06078900 0.04324400 0.83174700 1 O O41 1 0.93921100 0.95675600 0.16825300 1 O O42 1 0.94788900 0.80472700 0.37731800 1 O O43 1 0.05211100 0.19527300 0.62268200 1 O O44 1 0.74074700 0.86250300 0.62564800 1 O O45 1 0.25925300 0.13749700 0.37435200 1 " 699229,mp-699229,False,0.00029884068358398963,-1.4795326793749997,2001,"# generated using pymatgen data_HPb3ClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94097600 _cell_length_b 6.99672300 _cell_length_c 15.58106000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HPb3ClO3 _chemical_formula_sum 'H4 Pb12 Cl4 O12' _cell_volume 647.66358351 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.50000000 0.78529800 0.22854100 1 H H1 1 0.50000000 0.21470200 0.72854100 1 H H2 1 0.00000000 0.79610700 0.94203700 1 H H3 1 0.00000000 0.20389300 0.44203700 1 Pb Pb4 1 0.50000000 0.58522200 0.80113800 1 Pb Pb5 1 0.50000000 0.41477800 0.30113800 1 Pb Pb6 1 0.50000000 0.79287200 0.59250100 1 Pb Pb7 1 0.50000000 0.20712800 0.09250100 1 Pb Pb8 1 0.50000000 0.70914400 0.03971700 1 Pb Pb9 1 0.50000000 0.29085600 0.53971700 1 Pb Pb10 1 0.00000000 0.53277900 0.16166100 1 Pb Pb11 1 0.00000000 0.46722100 0.66166100 1 Pb Pb12 1 0.00000000 0.61111200 0.43847300 1 Pb Pb13 1 0.00000000 0.38888800 0.93847300 1 Pb Pb14 1 0.00000000 0.92673500 0.77331400 1 Pb Pb15 1 0.00000000 0.07326500 0.27331400 1 Cl Cl16 1 0.00000000 0.97130700 0.06035900 1 Cl Cl17 1 0.00000000 0.02869300 0.56035900 1 Cl Cl18 1 0.50000000 0.94678000 0.36346800 1 Cl Cl19 1 0.50000000 0.05322000 0.86346800 1 O O20 1 0.24960800 0.54099300 0.54243100 1 O O21 1 0.75039200 0.54099300 0.54243100 1 O O22 1 0.75039200 0.45900700 0.04243100 1 O O23 1 0.24960800 0.45900700 0.04243100 1 O O24 1 0.24978200 0.71537300 0.71266400 1 O O25 1 0.75021800 0.71537300 0.71266400 1 O O26 1 0.75021800 0.28462700 0.21266400 1 O O27 1 0.24978200 0.28462700 0.21266400 1 O O28 1 0.50000000 0.66866300 0.19302400 1 O O29 1 0.50000000 0.33133700 0.69302400 1 O O30 1 0.00000000 0.71282500 0.89102700 1 O O31 1 0.00000000 0.28717500 0.39102700 1 " 1179169,mp-1179169,False,1.2444063294522136,-0.13751274171717182,2001,"# generated using pymatgen data_SrB12(H3O2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29300318 _cell_length_b 7.29300318 _cell_length_c 7.29300378 _cell_angle_alpha 87.20992616 _cell_angle_beta 87.20992616 _cell_angle_gamma 87.20992638 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrB12(H3O2)4 _chemical_formula_sum 'Sr1 B12 H12 O8' _cell_volume 386.56331120 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.71674100 0.51609300 0.56888300 1 B B2 1 0.56888300 0.71674100 0.51609300 1 B B3 1 0.51609300 0.56888300 0.71674100 1 B B4 1 0.28325900 0.48390700 0.43111700 1 B B5 1 0.43111700 0.28325900 0.48390700 1 B B6 1 0.48390700 0.43111700 0.28325900 1 B B7 1 0.65948200 0.34034000 0.42139500 1 B B8 1 0.42139500 0.65948200 0.34034000 1 B B9 1 0.34034000 0.42139500 0.65948200 1 B B10 1 0.34051800 0.65966000 0.57860500 1 B B11 1 0.57860500 0.34051800 0.65966000 1 B B12 1 0.65966000 0.57860500 0.34051800 1 H H13 1 0.87136400 0.51794600 0.61619100 1 H H14 1 0.61619100 0.87136400 0.51794600 1 H H15 1 0.51794600 0.61619100 0.87136400 1 H H16 1 0.12863600 0.48205400 0.38380900 1 H H17 1 0.38380900 0.12863600 0.48205400 1 H H18 1 0.48205400 0.38380900 0.12863600 1 H H19 1 0.77121600 0.22916300 0.36338000 1 H H20 1 0.36338000 0.77121600 0.22916300 1 H H21 1 0.22916300 0.36338000 0.77121600 1 H H22 1 0.22878400 0.77083700 0.63662000 1 H H23 1 0.63662000 0.22878400 0.77083700 1 H H24 1 0.77083700 0.63662000 0.22878400 1 O O25 1 0.81936200 0.81936200 0.81936200 1 O O26 1 0.18063800 0.18063800 0.18063800 1 O O27 1 0.98529500 0.02619600 0.57744300 1 O O28 1 0.57744300 0.98529500 0.02619600 1 O O29 1 0.02619600 0.57744300 0.98529500 1 O O30 1 0.01470500 0.97380400 0.42255700 1 O O31 1 0.42255700 0.01470500 0.97380400 1 O O32 1 0.97380400 0.42255700 0.01470500 1 " 30149,mp-30149,False,0.0,-0.4399209186060608,2001,"# generated using pymatgen data_K6Tl2Sb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.05514670 _cell_length_b 10.05514670 _cell_length_c 20.04402102 _cell_angle_alpha 82.96631631 _cell_angle_beta 82.96631631 _cell_angle_gamma 119.49550447 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6Tl2Sb3 _chemical_formula_sum 'K24 Tl8 Sb12' _cell_volume 1711.02006287 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.48552900 0.33626600 0.94580500 1 K K1 1 0.66373400 0.51447100 0.55419500 1 K K2 1 0.51447100 0.66373400 0.05419500 1 K K3 1 0.33626600 0.48552900 0.44580500 1 K K4 1 0.21672700 0.67204900 0.94641500 1 K K5 1 0.32795100 0.78327300 0.55358500 1 K K6 1 0.78327300 0.32795100 0.05358500 1 K K7 1 0.67204900 0.21672700 0.44641500 1 K K8 1 0.58770600 0.07569300 0.82240400 1 K K9 1 0.92430700 0.41229400 0.67759600 1 K K10 1 0.41229400 0.92430700 0.17759600 1 K K11 1 0.07569300 0.58770600 0.32240400 1 K K12 1 0.24361300 0.41305700 0.82248900 1 K K13 1 0.58694300 0.75638700 0.67751100 1 K K14 1 0.75638700 0.58694300 0.17751100 1 K K15 1 0.41305700 0.24361300 0.32248900 1 K K16 1 0.12543400 0.93808100 0.05431800 1 K K17 1 0.06191900 0.87456600 0.44568200 1 K K18 1 0.87456600 0.06191900 0.94568200 1 K K19 1 0.93808100 0.12543400 0.55431800 1 K K20 1 0.97638800 0.02361200 0.75000000 1 K K21 1 0.02361200 0.97638800 0.25000000 1 K K22 1 0.20013400 0.79986600 0.75000000 1 K K23 1 0.79986600 0.20013400 0.25000000 1 Tl Tl24 1 0.87527500 0.70538000 0.92920500 1 Tl Tl25 1 0.29462000 0.12472500 0.57079500 1 Tl Tl26 1 0.12472500 0.29462000 0.07079500 1 Tl Tl27 1 0.70538000 0.87527500 0.42920500 1 Tl Tl28 1 0.73214500 0.56101600 0.77227100 1 Tl Tl29 1 0.43898400 0.26785500 0.72772900 1 Tl Tl30 1 0.26785500 0.43898400 0.22772900 1 Tl Tl31 1 0.56101600 0.73214500 0.27227100 1 Sb Sb32 1 0.60490000 0.72752000 0.86191700 1 Sb Sb33 1 0.27248000 0.39510000 0.63808300 1 Sb Sb34 1 0.39510000 0.27248000 0.13808300 1 Sb Sb35 1 0.72752000 0.60490000 0.36191700 1 Sb Sb36 1 0.96716100 0.78969000 0.63055200 1 Sb Sb37 1 0.21031000 0.03283900 0.86944800 1 Sb Sb38 1 0.03283900 0.21031000 0.36944800 1 Sb Sb39 1 0.78969000 0.96716100 0.13055200 1 Sb Sb40 1 0.88717000 0.42835600 0.86491800 1 Sb Sb41 1 0.57164400 0.11283000 0.63508200 1 Sb Sb42 1 0.11283000 0.57164400 0.13508200 1 Sb Sb43 1 0.42835600 0.88717000 0.36491800 1 " 643912,mp-643912,False,0.0,-0.6515217083333336,2001,"# generated using pymatgen data_Ca5Ge3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.12021515 _cell_length_b 9.12021515 _cell_length_c 9.12021515 _cell_angle_alpha 129.78982959 _cell_angle_beta 129.78982959 _cell_angle_gamma 73.74298073 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5Ge3H _chemical_formula_sum 'Ca10 Ge6 H2' _cell_volume 436.97930735 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 0.51823200 0.01823200 0.83470300 1 Ca Ca3 1 0.18353000 0.68353000 0.16529700 1 Ca Ca4 1 0.01823200 0.18353000 0.50000000 1 Ca Ca5 1 0.68353000 0.51823200 0.50000000 1 Ca Ca6 1 0.48176800 0.98176800 0.16529700 1 Ca Ca7 1 0.81647000 0.31647000 0.83470300 1 Ca Ca8 1 0.98176800 0.81647000 0.50000000 1 Ca Ca9 1 0.31647000 0.48176800 0.50000000 1 Ge Ge10 1 0.25000000 0.25000000 0.00000000 1 Ge Ge11 1 0.75000000 0.75000000 0.00000000 1 Ge Ge12 1 0.88269600 0.38269600 0.26539300 1 Ge Ge13 1 0.11730400 0.61730400 0.73460700 1 Ge Ge14 1 0.38269600 0.11730400 0.50000000 1 Ge Ge15 1 0.61730400 0.88269600 0.50000000 1 H H16 1 0.25000000 0.75000000 0.50000000 1 H H17 1 0.75000000 0.25000000 0.50000000 1 " 726390,mp-726390,False,0.17117887312499747,-1.4980073243750016,2001,"# generated using pymatgen data_UI2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91089200 _cell_length_b 8.38505300 _cell_length_c 12.41948000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UI2O9 _chemical_formula_sum 'U4 I8 O36' _cell_volume 823.82445553 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.42561500 0.50000000 0.25000000 1 U U1 1 0.07438500 0.00000000 0.75000000 1 U U2 1 0.57438500 0.50000000 0.75000000 1 U U3 1 0.92561500 0.00000000 0.25000000 1 I I4 1 0.60035700 0.81699100 0.46005900 1 I I5 1 0.89964300 0.68300900 0.96005900 1 I I6 1 0.89964300 0.31699100 0.53994100 1 I I7 1 0.60035700 0.18300900 0.03994100 1 I I8 1 0.39964300 0.18300900 0.53994100 1 I I9 1 0.10035700 0.31699100 0.03994100 1 I I10 1 0.10035700 0.68300900 0.46005900 1 I I11 1 0.39964300 0.81699100 0.96005900 1 O O12 1 0.43819300 0.68188200 0.16882700 1 O O13 1 0.06180700 0.81811800 0.66882700 1 O O14 1 0.06180700 0.18188200 0.83117300 1 O O15 1 0.43819300 0.31811800 0.33117300 1 O O16 1 0.56180700 0.31811800 0.83117300 1 O O17 1 0.93819300 0.18188200 0.33117300 1 O O18 1 0.93819300 0.81811800 0.16882700 1 O O19 1 0.56180700 0.68188200 0.66882700 1 O O20 1 0.72931900 0.50000000 0.25000000 1 O O21 1 0.77068100 0.00000000 0.75000000 1 O O22 1 0.27068100 0.50000000 0.75000000 1 O O23 1 0.22931900 0.00000000 0.25000000 1 O O24 1 0.53430800 0.62142100 0.40293800 1 O O25 1 0.96569200 0.87857900 0.90293800 1 O O26 1 0.96569200 0.12142100 0.59706200 1 O O27 1 0.53430800 0.37857900 0.09706200 1 O O28 1 0.46569200 0.37857900 0.59706200 1 O O29 1 0.03430800 0.12142100 0.09706200 1 O O30 1 0.03430800 0.87857900 0.40293800 1 O O31 1 0.46569200 0.62142100 0.90293800 1 O O32 1 0.38224300 0.89322400 0.46248100 1 O O33 1 0.11775700 0.60677600 0.96248100 1 O O34 1 0.11775700 0.39322400 0.53751900 1 O O35 1 0.38224300 0.10677600 0.03751900 1 O O36 1 0.61775700 0.10677600 0.53751900 1 O O37 1 0.88224300 0.39322400 0.03751900 1 O O38 1 0.88224300 0.60677600 0.46248100 1 O O39 1 0.61775700 0.89322400 0.96248100 1 O O40 1 0.68271600 0.90410700 0.33594600 1 O O41 1 0.81728400 0.59589300 0.83594600 1 O O42 1 0.81728400 0.40410700 0.66405400 1 O O43 1 0.68271600 0.09589300 0.16405400 1 O O44 1 0.31728400 0.09589300 0.66405400 1 O O45 1 0.18271600 0.40410700 0.16405400 1 O O46 1 0.18271600 0.59589300 0.33594600 1 O O47 1 0.31728400 0.90410700 0.83594600 1 " 726947,mp-726947,False,0.8698626380357117,-1.434467080833333,2001,"# generated using pymatgen data_BePNO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04820200 _cell_length_b 8.63358800 _cell_length_c 8.76949000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePNO4 _chemical_formula_sum 'Be4 P4 N4 O16' _cell_volume 382.21029586 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.11831300 0.59615000 0.82271400 1 Be Be1 1 0.61831300 0.40385000 0.17728600 1 Be Be2 1 0.61831300 0.09615000 0.67728600 1 Be Be3 1 0.11831300 0.90385000 0.32271400 1 P P4 1 0.11808600 0.58387900 0.18034700 1 P P5 1 0.61808600 0.41612100 0.81965300 1 P P6 1 0.61808600 0.08387900 0.31965300 1 P P7 1 0.11808600 0.91612100 0.68034700 1 N N8 1 0.63044000 0.68362100 0.49688600 1 N N9 1 0.13044000 0.31637900 0.50311400 1 N N10 1 0.13044000 0.18362100 0.00311400 1 N N11 1 0.63044000 0.81637900 0.99688600 1 O O12 1 0.83638500 0.53304400 0.22445400 1 O O13 1 0.33638500 0.46695600 0.77554600 1 O O14 1 0.33638500 0.03304400 0.27554600 1 O O15 1 0.83638500 0.96695600 0.72445400 1 O O16 1 0.31969800 0.45658100 0.22109600 1 O O17 1 0.81969800 0.54341900 0.77890400 1 O O18 1 0.81969800 0.95658100 0.27890400 1 O O19 1 0.31969800 0.04341900 0.72109600 1 O O20 1 0.19095000 0.73529900 0.25822100 1 O O21 1 0.69095000 0.26470100 0.74177900 1 O O22 1 0.69095000 0.23529900 0.24177900 1 O O23 1 0.19095000 0.76470100 0.75822100 1 O O24 1 0.13002900 0.61171500 0.00650700 1 O O25 1 0.63002900 0.38828500 0.99349300 1 O O26 1 0.63002900 0.11171500 0.49349300 1 O O27 1 0.13002900 0.88828500 0.50650700 1 " 30162,mp-30162,False,0.014344631923075113,-2.9447054365384626,2001,"# generated using pymatgen data_La2W2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16875600 _cell_length_b 7.44036909 _cell_length_c 7.45236561 _cell_angle_alpha 70.86102128 _cell_angle_beta 84.78950934 _cell_angle_gamma 83.47546674 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2W2O9 _chemical_formula_sum 'La4 W4 O18' _cell_volume 372.48444861 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.84201900 0.74360000 0.84907200 1 La La1 1 0.15798100 0.25640000 0.15092800 1 La La2 1 0.37587300 0.72738100 0.58963600 1 La La3 1 0.62412700 0.27261900 0.41036400 1 W W4 1 0.15625900 0.20083400 0.64441500 1 W W5 1 0.84374100 0.79916600 0.35558500 1 W W6 1 0.72412200 0.27068300 0.94077100 1 W W7 1 0.27587800 0.72931700 0.05922900 1 O O8 1 0.34306300 0.35154700 0.64021400 1 O O9 1 0.65693700 0.64845300 0.35978600 1 O O10 1 0.01575300 0.27057400 0.84623900 1 O O11 1 0.98424700 0.72942600 0.15376100 1 O O12 1 0.49002900 0.76648800 0.90600500 1 O O13 1 0.50997100 0.23351200 0.09399500 1 O O14 1 0.66019700 0.48564600 0.74929600 1 O O15 1 0.33980300 0.51435400 0.25070400 1 O O16 1 0.27225900 0.91454600 0.17322800 1 O O17 1 0.72774100 0.08545400 0.82677200 1 O O18 1 0.81766100 0.41399700 0.08902600 1 O O19 1 0.18233900 0.58600300 0.91097400 1 O O20 1 0.97710500 0.28732000 0.46934900 1 O O21 1 0.02289500 0.71268000 0.53065100 1 O O22 1 0.85311800 0.05559500 0.20373400 1 O O23 1 0.14688200 0.94440500 0.79626600 1 O O24 1 0.31725200 0.09713600 0.46874400 1 O O25 1 0.68274800 0.90286400 0.53125700 1 " 727205,mp-727205,False,0.08057641532258675,-3.256231398225806,2001,"# generated using pymatgen data_Ca6Si6O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08056200 _cell_length_b 7.43247663 _cell_length_c 8.88818125 _cell_angle_alpha 101.99037414 _cell_angle_beta 89.99448842 _cell_angle_gamma 90.40385410 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca6Si6O19 _chemical_formula_sum 'Ca6 Si6 O19' _cell_volume 457.53346798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.50000000 1 Ca Ca1 1 0.00000000 0.00000000 0.50000000 1 Ca Ca2 1 0.83838000 0.84315400 0.86848200 1 Ca Ca3 1 0.16162000 0.15684600 0.13151800 1 Ca Ca4 1 0.83612800 0.34411100 0.86902400 1 Ca Ca5 1 0.16387200 0.65588900 0.13097600 1 Si Si6 1 0.26482900 0.78539100 0.79148100 1 Si Si7 1 0.73517100 0.21460900 0.20851900 1 Si Si8 1 0.26744800 0.36355700 0.78756200 1 Si Si9 1 0.73255200 0.63644300 0.21243800 1 Si Si10 1 0.55266100 0.04880000 0.68131300 1 Si Si11 1 0.44733900 0.95120000 0.31868700 1 O O12 1 0.50000000 0.00000000 0.50000000 1 O O13 1 0.33880000 0.57704400 0.79567200 1 O O14 1 0.66120000 0.42295600 0.20432800 1 O O15 1 0.12036500 0.29034700 0.64819000 1 O O16 1 0.87963500 0.70965300 0.35181000 1 O O17 1 0.11236300 0.78801500 0.65540900 1 O O18 1 0.88763700 0.21198500 0.34459100 1 O O19 1 0.46622700 0.89416500 0.77058100 1 O O20 1 0.53377300 0.10583500 0.22941900 1 O O21 1 0.47172700 0.25057100 0.76819600 1 O O22 1 0.52827300 0.74942900 0.23180400 1 O O23 1 0.16466000 0.35785000 0.95163100 1 O O24 1 0.83534000 0.64215000 0.04836900 1 O O25 1 0.16696400 0.86943000 0.95717900 1 O O26 1 0.83303600 0.13057000 0.04282100 1 O O27 1 0.77820600 0.05489000 0.70488500 1 O O28 1 0.22179400 0.94511000 0.29511500 1 O O29 1 0.80033900 0.55288400 0.70959700 1 O O30 1 0.19966100 0.44711600 0.29040300 1 " 1179832,mp-1179832,False,0.45252427625,0.45252427625,2001,"# generated using pymatgen data_Rb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.40089790 _cell_length_b 19.40089790 _cell_length_c 19.40089790 _cell_angle_alpha 95.84781282 _cell_angle_beta 95.84781282 _cell_angle_gamma 142.77130654 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb _chemical_formula_sum Rb8 _cell_volume 4186.82685442 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.21018300 0.08618700 0.29637000 1 Rb Rb1 1 0.08618700 0.78981700 0.87600500 1 Rb Rb2 1 0.21018300 0.91381300 0.12399500 1 Rb Rb3 1 0.78981700 0.91381300 0.70363000 1 Rb Rb4 1 0.78981700 0.08618700 0.87600500 1 Rb Rb5 1 0.08618700 0.21018300 0.29637000 1 Rb Rb6 1 0.91381300 0.21018300 0.12399500 1 Rb Rb7 1 0.91381300 0.78981700 0.70363000 1 " 731725,mp-731725,False,0.21887920928571436,-1.2905634135714281,2001,"# generated using pymatgen data_Pb3ClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89801400 _cell_length_b 6.87833400 _cell_length_c 16.49947000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3ClO3 _chemical_formula_sum 'Pb12 Cl4 O12' _cell_volume 669.35891746 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.50000000 0.31152800 0.17696800 1 Pb Pb1 1 0.50000000 0.68847200 0.67696800 1 Pb Pb2 1 0.50000000 0.81604100 0.10881000 1 Pb Pb3 1 0.50000000 0.18395900 0.60881000 1 Pb Pb4 1 0.50000000 0.52956400 0.43245700 1 Pb Pb5 1 0.50000000 0.47043600 0.93245700 1 Pb Pb6 1 0.00000000 0.52331800 0.07942400 1 Pb Pb7 1 0.00000000 0.47668200 0.57942400 1 Pb Pb8 1 0.00000000 0.70698200 0.28044100 1 Pb Pb9 1 0.00000000 0.29301800 0.78044100 1 Pb Pb10 1 0.00000000 0.83216100 0.91096000 1 Pb Pb11 1 0.00000000 0.16783900 0.41096000 1 Cl Cl12 1 0.00000000 0.15117900 0.10742400 1 Cl Cl13 1 0.00000000 0.84882100 0.60742400 1 Cl Cl14 1 0.50000000 0.06521800 0.82985300 1 Cl Cl15 1 0.50000000 0.93478200 0.32985300 1 O O16 1 0.24224600 0.30853600 0.50805000 1 O O17 1 0.75775400 0.30853600 0.50805000 1 O O18 1 0.75775400 0.69146400 0.00805000 1 O O19 1 0.24224600 0.69146400 0.00805000 1 O O20 1 0.24595700 0.58476200 0.17486000 1 O O21 1 0.75404300 0.58476200 0.17486000 1 O O22 1 0.75404300 0.41523800 0.67486000 1 O O23 1 0.24595700 0.41523800 0.67486000 1 O O24 1 0.00000000 0.46272300 0.36237500 1 O O25 1 0.00000000 0.53727700 0.86237500 1 O O26 1 0.50000000 0.31517000 0.04556800 1 O O27 1 0.50000000 0.68483000 0.54556800 1 " 732121,mp-732121,False,0.38456533165046736,-1.6481793892708325,2001,"# generated using pymatgen data_LaS2NO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.86454300 _cell_length_b 5.63637000 _cell_length_c 8.89903907 _cell_angle_alpha 50.96807801 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaS2NO8 _chemical_formula_sum 'La2 S4 N2 O16' _cell_volume 345.38661488 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.56430100 0.00104900 0.75174000 1 La La1 1 0.43569900 0.00104900 0.25174000 1 S S2 1 0.66528500 0.49794600 0.21487000 1 S S3 1 0.33471500 0.49794600 0.71487000 1 S S4 1 0.78551500 0.62936100 0.58868200 1 S S5 1 0.21448500 0.62936100 0.08868200 1 N N6 1 0.93439500 0.15902800 0.05973000 1 N N7 1 0.06560500 0.15902800 0.55973000 1 O O8 1 0.54986000 0.30000200 0.37309100 1 O O9 1 0.45014000 0.30000200 0.87309100 1 O O10 1 0.81720700 0.43163600 0.28932200 1 O O11 1 0.18279300 0.43163600 0.78932200 1 O O12 1 0.63847300 0.43748000 0.07290900 1 O O13 1 0.36152700 0.43748000 0.57290900 1 O O14 1 0.62039900 0.82798900 0.10390400 1 O O15 1 0.37960100 0.82798900 0.60390400 1 O O16 1 0.92487900 0.76624600 0.47361800 1 O O17 1 0.07512100 0.76624600 0.97361800 1 O O18 1 0.79234400 0.28921000 0.72816800 1 O O19 1 0.20765600 0.28921000 0.22816800 1 O O20 1 0.75737600 0.75169700 0.69284600 1 O O21 1 0.24262400 0.75169700 0.19284600 1 O O22 1 0.34639300 0.70735500 0.95912000 1 O O23 1 0.65360700 0.70735500 0.45912000 1 " 16924,mp-16924,False,0.03322255482645353,-2.617844702592592,2001,"# generated using pymatgen data_SrV6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91083142 _cell_length_b 5.91083142 _cell_length_c 13.41282100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999351 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV6O11 _chemical_formula_sum 'Sr2 V12 O22' _cell_volume 405.83353908 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666700 0.33333300 0.75000000 1 Sr Sr1 1 0.33333300 0.66666700 0.25000000 1 V V2 1 0.33333300 0.66666700 0.75000000 1 V V3 1 0.66666700 0.33333300 0.25000000 1 V V4 1 0.00000000 0.00000000 0.35419100 1 V V5 1 0.00000000 0.00000000 0.85419100 1 V V6 1 0.00000000 0.00000000 0.64580900 1 V V7 1 0.00000000 0.00000000 0.14580900 1 V V8 1 0.50000000 0.50000000 0.50000000 1 V V9 1 0.00000000 0.50000000 0.00000000 1 V V10 1 0.50000000 0.00000000 0.00000000 1 V V11 1 0.50000000 0.00000000 0.50000000 1 V V12 1 0.00000000 0.50000000 0.50000000 1 V V13 1 0.50000000 0.50000000 0.00000000 1 O O14 1 0.66666700 0.33333300 0.08467100 1 O O15 1 0.33333300 0.66666700 0.58467100 1 O O16 1 0.33333300 0.66666700 0.91532900 1 O O17 1 0.66666700 0.33333300 0.41532900 1 O O18 1 0.85176000 0.14824000 0.25000000 1 O O19 1 0.70352100 0.85176000 0.75000000 1 O O20 1 0.14824000 0.29647900 0.75000000 1 O O21 1 0.85176000 0.70352100 0.25000000 1 O O22 1 0.29647900 0.14824000 0.25000000 1 O O23 1 0.14824000 0.85176000 0.75000000 1 O O24 1 0.17580600 0.35161100 0.42067600 1 O O25 1 0.64838900 0.82419400 0.42067600 1 O O26 1 0.17580600 0.82419400 0.42067600 1 O O27 1 0.82419400 0.17580600 0.92067600 1 O O28 1 0.17580600 0.82419400 0.07932400 1 O O29 1 0.35161100 0.17580600 0.57932400 1 O O30 1 0.82419400 0.64838900 0.57932400 1 O O31 1 0.17580600 0.35161100 0.07932400 1 O O32 1 0.64838900 0.82419400 0.07932400 1 O O33 1 0.35161100 0.17580600 0.92067600 1 O O34 1 0.82419400 0.64838900 0.92067600 1 O O35 1 0.82419400 0.17580600 0.57932400 1 " 16927,mp-16927,False,0.0,-2.8694564662931037,2001,"# generated using pymatgen data_NaTbGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34247500 _cell_length_b 6.54042500 _cell_length_c 11.56776600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTbGeO4 _chemical_formula_sum 'Na4 Tb4 Ge4 O16' _cell_volume 404.20153953 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Na Na3 1 0.00000000 0.50000000 0.50000000 1 Tb Tb4 1 0.99590900 0.75000000 0.77783800 1 Tb Tb5 1 0.49590900 0.25000000 0.72216200 1 Tb Tb6 1 0.00409100 0.25000000 0.22216200 1 Tb Tb7 1 0.50409100 0.75000000 0.27783800 1 Ge Ge8 1 0.94486500 0.75000000 0.09721600 1 Ge Ge9 1 0.44486500 0.25000000 0.40278400 1 Ge Ge10 1 0.05513500 0.25000000 0.90278400 1 Ge Ge11 1 0.55513500 0.75000000 0.59721600 1 O O12 1 0.82518800 0.75000000 0.95510600 1 O O13 1 0.32518800 0.25000000 0.54489400 1 O O14 1 0.17481200 0.25000000 0.04489400 1 O O15 1 0.67481200 0.75000000 0.45510600 1 O O16 1 0.20783700 0.04307600 0.82630100 1 O O17 1 0.70783700 0.95692400 0.67369900 1 O O18 1 0.79216300 0.54307600 0.17369900 1 O O19 1 0.29216300 0.45692400 0.32630100 1 O O20 1 0.79216300 0.95692400 0.17369900 1 O O21 1 0.29216300 0.04307600 0.32630100 1 O O22 1 0.20783700 0.45692400 0.82630100 1 O O23 1 0.70783700 0.54307600 0.67369900 1 O O24 1 0.22937700 0.75000000 0.61072800 1 O O25 1 0.72937700 0.25000000 0.88927200 1 O O26 1 0.77062300 0.25000000 0.38927200 1 O O27 1 0.27062300 0.75000000 0.11072800 1 " 30164,mp-30164,False,0.0,-1.6656268253663797,2001,"# generated using pymatgen data_CsSn2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.69879282 _cell_length_b 9.69879282 _cell_length_c 9.69879282 _cell_angle_alpha 129.74556559 _cell_angle_beta 129.74556559 _cell_angle_gamma 73.81384862 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSn2Cl5 _chemical_formula_sum 'Cs2 Sn4 Cl10' _cell_volume 526.15392045 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.00000000 1 Cs Cs1 1 0.25000000 0.25000000 0.00000000 1 Sn Sn2 1 0.68183600 0.18183600 0.86367200 1 Sn Sn3 1 0.18183600 0.31816400 0.50000000 1 Sn Sn4 1 0.81816400 0.68183600 0.50000000 1 Sn Sn5 1 0.31816400 0.81816400 0.13632800 1 Cl Cl6 1 0.95701200 0.45701200 0.17058600 1 Cl Cl7 1 0.71357400 0.21357400 0.17058600 1 Cl Cl8 1 0.04298800 0.54298800 0.82941400 1 Cl Cl9 1 0.54298800 0.71357400 0.50000000 1 Cl Cl10 1 0.21357400 0.04298800 0.50000000 1 Cl Cl11 1 0.45701200 0.28642600 0.50000000 1 Cl Cl12 1 0.00000000 0.00000000 0.00000000 1 Cl Cl13 1 0.50000000 0.50000000 0.00000000 1 Cl Cl14 1 0.28642600 0.78642600 0.82941400 1 Cl Cl15 1 0.78642600 0.95701200 0.50000000 1 " 30165,mp-30165,False,0.004954944599997901,-2.7538101280555556,2001,"# generated using pymatgen data_Sr7Re4O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47564856 _cell_length_b 7.47564856 _cell_length_c 10.51411667 _cell_angle_alpha 81.99635328 _cell_angle_beta 81.99635328 _cell_angle_gamma 44.31180498 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr7Re4O19 _chemical_formula_sum 'Sr7 Re4 O19' _cell_volume 405.79983308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.21077600 0.21077600 0.41277700 1 Sr Sr1 1 0.78922400 0.78922400 0.58722300 1 Sr Sr2 1 0.41622400 0.41622400 0.16463600 1 Sr Sr3 1 0.58377600 0.58377600 0.83536400 1 Sr Sr4 1 0.50000000 0.50000000 0.50000000 1 Sr Sr5 1 0.85846700 0.85846700 0.95754400 1 Sr Sr6 1 0.14153300 0.14153300 0.04245600 1 Re Re7 1 0.96685800 0.96685800 0.32281800 1 Re Re8 1 0.03314200 0.03314200 0.67718200 1 Re Re9 1 0.66923800 0.66923800 0.21979500 1 Re Re10 1 0.33076200 0.33076200 0.78020500 1 O O11 1 0.00000000 0.00000000 0.50000000 1 O O12 1 0.69611200 0.69611200 0.38662100 1 O O13 1 0.30388800 0.30388800 0.61337900 1 O O14 1 0.04465900 0.04465900 0.85427300 1 O O15 1 0.95534100 0.95534100 0.14572700 1 O O16 1 0.39821200 0.39821200 0.93039700 1 O O17 1 0.60178800 0.60178800 0.06960300 1 O O18 1 0.82527800 0.31644800 0.28465200 1 O O19 1 0.68355200 0.17472200 0.71534800 1 O O20 1 0.17472200 0.68355200 0.71534800 1 O O21 1 0.31644800 0.82527800 0.28465200 1 O O22 1 0.63041200 0.12137200 0.37321300 1 O O23 1 0.87862800 0.36958800 0.62678700 1 O O24 1 0.36958800 0.87862800 0.62678700 1 O O25 1 0.12137200 0.63041200 0.37321300 1 O O26 1 0.99588000 0.51675600 0.15368700 1 O O27 1 0.48324400 0.00412000 0.84631300 1 O O28 1 0.00412000 0.48324400 0.84631300 1 O O29 1 0.51675600 0.99588000 0.15368700 1 " 30187,mp-30187,False,0.007857132941176737,-1.7145802194117645,2001,"# generated using pymatgen data_Ga2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24462300 _cell_length_b 6.66145738 _cell_length_c 8.39387045 _cell_angle_alpha 104.59457514 _cell_angle_beta 89.07386156 _cell_angle_gamma 110.16792438 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Te4O11 _chemical_formula_sum 'Ga2 Te4 O11' _cell_volume 265.58405534 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.39015400 0.57493600 0.60516200 1 Ga Ga1 1 0.10032000 0.97466800 0.98880300 1 Te Te2 1 0.35552900 0.59950000 0.19065900 1 Te Te3 1 0.67798500 0.18252000 0.26046600 1 Te Te4 1 0.14815700 0.00817300 0.60546100 1 Te Te5 1 0.81234400 0.44540900 0.80241800 1 O O6 1 0.44230500 0.18182200 0.08961800 1 O O7 1 0.97386900 0.44283300 0.19025200 1 O O8 1 0.82881200 0.97081100 0.13758100 1 O O9 1 0.47793000 0.54038600 0.38297300 1 O O10 1 0.08513700 0.12771300 0.83123600 1 O O11 1 0.01939500 0.40073800 0.61535500 1 O O12 1 0.44815800 0.26713700 0.59553900 1 O O13 1 0.35240700 0.88884300 0.30054600 1 O O14 1 0.37264000 0.86720500 0.66428800 1 O O15 1 0.11643000 0.68954100 0.94324900 1 O O16 1 0.70162600 0.67296600 0.75629500 1 " 30189,mp-30189,False,0.023267826666666824,-1.58914903925,2001,"# generated using pymatgen data_K5(DyI4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.86979146 _cell_length_b 14.86979146 _cell_length_c 4.44776200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999761 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5(DyI4)3 _chemical_formula_sum 'K5 Dy3 I12' _cell_volume 851.69076480 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.71670500 0.00000000 0.50000000 1 K K1 1 0.28329500 0.28329500 0.50000000 1 K K2 1 0.00000000 0.71670500 0.50000000 1 K K3 1 0.66666700 0.33333300 0.50000000 1 K K4 1 0.33333300 0.66666700 0.50000000 1 Dy Dy5 1 0.32394600 0.00000000 0.00000000 1 Dy Dy6 1 0.00000000 0.32394600 0.00000000 1 Dy Dy7 1 0.67605400 0.67605400 0.00000000 1 I I8 1 0.17590100 0.00000000 0.50000000 1 I I9 1 0.23898700 0.44401400 0.00000000 1 I I10 1 0.55598600 0.79497300 0.00000000 1 I I11 1 0.00000000 0.17590100 0.50000000 1 I I12 1 0.82409900 0.82409900 0.50000000 1 I I13 1 0.00000000 0.46829700 0.50000000 1 I I14 1 0.46829700 0.00000000 0.50000000 1 I I15 1 0.53170300 0.53170300 0.50000000 1 I I16 1 0.76101300 0.20502700 0.00000000 1 I I17 1 0.44401400 0.23898700 0.00000000 1 I I18 1 0.79497300 0.55598600 0.00000000 1 I I19 1 0.20502700 0.76101300 0.00000000 1 " 30190,mp-30190,False,0.0025560615217443683,-0.5473163499999996,2001,"# generated using pymatgen data_UMo13P9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.88371776 _cell_length_b 10.88371776 _cell_length_c 3.31508700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999855 _symmetry_Int_Tables_number 1 _chemical_formula_structural UMo13P9 _chemical_formula_sum 'U1 Mo13 P9' _cell_volume 340.07923146 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.66666700 0.33333300 0.00000000 1 Mo Mo1 1 0.24090000 0.48179900 0.50000000 1 Mo Mo2 1 0.24090000 0.75910000 0.50000000 1 Mo Mo3 1 0.52632700 0.05265500 0.50000000 1 Mo Mo4 1 0.52632700 0.47367300 0.50000000 1 Mo Mo5 1 0.94734500 0.47367300 0.50000000 1 Mo Mo6 1 0.99484500 0.27922100 0.00000000 1 Mo Mo7 1 0.72077900 0.71562400 0.00000000 1 Mo Mo8 1 0.72077900 0.00515500 0.00000000 1 Mo Mo9 1 0.99484500 0.71562400 0.00000000 1 Mo Mo10 1 0.28437600 0.27922100 0.00000000 1 Mo Mo11 1 0.00000000 0.00000000 0.00000000 1 Mo Mo12 1 0.51820100 0.75910000 0.50000000 1 Mo Mo13 1 0.28437600 0.00515500 0.00000000 1 P P14 1 0.41232500 0.20616200 0.50000000 1 P P15 1 0.13229300 0.56614700 0.00000000 1 P P16 1 0.43385300 0.56614700 0.00000000 1 P P17 1 0.43385300 0.86770700 0.00000000 1 P P18 1 0.80631000 0.90315500 0.50000000 1 P P19 1 0.09684500 0.90315500 0.50000000 1 P P20 1 0.09684500 0.19369000 0.50000000 1 P P21 1 0.79383800 0.20616200 0.50000000 1 P P22 1 0.79383800 0.58767500 0.50000000 1 " 30192,mp-30192,False,0.0,-3.1099840524573867,2001,"# generated using pymatgen data_Pr4Se3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88949428 _cell_length_b 6.88949428 _cell_length_c 8.54234100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 145.61711369 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr4Se3O4 _chemical_formula_sum 'Pr4 Se3 O4' _cell_volume 228.97346950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.31601300 0.68398700 0.76198800 1 Pr Pr1 1 0.31601300 0.68398700 0.23801200 1 Pr Pr2 1 0.98361200 0.01638800 0.50000000 1 Pr Pr3 1 0.99805200 0.00194800 0.00000000 1 Se Se4 1 0.64400600 0.35599400 0.35115600 1 Se Se5 1 0.68505300 0.31494700 0.00000000 1 Se Se6 1 0.64400600 0.35599400 0.64884400 1 O O7 1 0.91117500 0.08882500 0.75568100 1 O O8 1 0.41057800 0.58942200 0.00000000 1 O O9 1 0.91117500 0.08882500 0.24431900 1 O O10 1 0.38563900 0.61436100 0.50000000 1 " 30194,mp-30194,False,0.0,-1.195625397916667,2001,"# generated using pymatgen data_Rb3CoO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28874600 _cell_length_b 7.82580300 _cell_length_c 12.43848200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3CoO2 _chemical_formula_sum 'Rb12 Co4 O8' _cell_volume 612.15351458 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.77661300 0.75000000 0.89948300 1 Rb Rb1 1 0.27661300 0.25000000 0.60051700 1 Rb Rb2 1 0.22338700 0.25000000 0.10051700 1 Rb Rb3 1 0.72338700 0.75000000 0.39948300 1 Rb Rb4 1 0.31830100 0.50087100 0.86236400 1 Rb Rb5 1 0.81830100 0.49912900 0.63763600 1 Rb Rb6 1 0.68169900 0.00087100 0.13763600 1 Rb Rb7 1 0.18169900 0.99912900 0.36236400 1 Rb Rb8 1 0.68169900 0.49912900 0.13763600 1 Rb Rb9 1 0.18169900 0.50087100 0.36236400 1 Rb Rb10 1 0.31830100 0.99912900 0.86236400 1 Rb Rb11 1 0.81830100 0.00087100 0.63763600 1 Co Co12 1 0.30624800 0.75000000 0.61891000 1 Co Co13 1 0.19375200 0.75000000 0.11891000 1 Co Co14 1 0.80624800 0.25000000 0.88109000 1 Co Co15 1 0.69375200 0.25000000 0.38109000 1 O O16 1 0.58745000 0.25000000 0.97072500 1 O O17 1 0.08745000 0.75000000 0.52927500 1 O O18 1 0.41255000 0.75000000 0.02927500 1 O O19 1 0.91255000 0.25000000 0.47072500 1 O O20 1 0.01593000 0.25000000 0.78572500 1 O O21 1 0.48407000 0.25000000 0.28572500 1 O O22 1 0.51593000 0.75000000 0.71427500 1 O O23 1 0.98407000 0.75000000 0.21427500 1 " 642754,mp-642754,False,0.0,-2.879819665909091,2001,"# generated using pymatgen data_Gd2Mo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43159610 _cell_length_b 7.43159610 _cell_length_c 7.43159610 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Mo2O7 _chemical_formula_sum 'Gd4 Mo4 O14' _cell_volume 290.22264597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.62500000 0.12500000 0.12500000 1 Gd Gd1 1 0.12500000 0.62500000 0.12500000 1 Gd Gd2 1 0.12500000 0.12500000 0.62500000 1 Gd Gd3 1 0.12500000 0.12500000 0.12500000 1 Mo Mo4 1 0.12500000 0.62500000 0.62500000 1 Mo Mo5 1 0.62500000 0.12500000 0.62500000 1 Mo Mo6 1 0.62500000 0.62500000 0.12500000 1 Mo Mo7 1 0.62500000 0.62500000 0.62500000 1 O O8 1 0.71149100 0.71149100 0.28850900 1 O O9 1 0.28850900 0.28850900 0.71149100 1 O O10 1 0.71149100 0.28850900 0.71149100 1 O O11 1 0.28850900 0.71149100 0.28850900 1 O O12 1 0.28850900 0.71149100 0.71149100 1 O O13 1 0.71149100 0.28850900 0.28850900 1 O O14 1 0.53850900 0.53850900 0.96149100 1 O O15 1 0.96149100 0.96149100 0.53850900 1 O O16 1 0.53850900 0.96149100 0.53850900 1 O O17 1 0.96149100 0.53850900 0.96149100 1 O O18 1 0.96149100 0.53850900 0.53850900 1 O O19 1 0.53850900 0.96149100 0.96149100 1 O O20 1 0.25000000 0.25000000 0.25000000 1 O O21 1 0.00000000 0.00000000 0.00000000 1 " 30195,mp-30195,False,0.0,-0.8708942929166676,2001,"# generated using pymatgen data_HoCuP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.71197600 _cell_length_b 3.71197600 _cell_length_c 9.69880400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCuP2 _chemical_formula_sum 'Ho2 Cu2 P4' _cell_volume 133.63754909 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.50000000 0.00000000 0.23164800 1 Ho Ho1 1 0.00000000 0.50000000 0.76835200 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 P P4 1 0.50000000 0.50000000 0.00000000 1 P P5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.00000000 0.50000000 0.34296000 1 P P7 1 0.50000000 0.00000000 0.65704000 1 " 643913,mp-643913,False,0.05558119988637067,-0.6423667877272731,2001,"# generated using pymatgen data_CoH6(NCl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80928407 _cell_length_b 6.80928407 _cell_length_c 6.80928407 _cell_angle_alpha 112.73665269 _cell_angle_beta 107.95405866 _cell_angle_gamma 107.77317914 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH6(NCl)2 _chemical_formula_sum 'Co2 H12 N4 Cl4' _cell_volume 242.44635310 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00672400 0.25000000 0.75672400 1 Co Co1 1 0.99327600 0.75000000 0.24327600 1 H H2 1 0.58554800 0.93467800 0.65087000 1 H H3 1 0.78380800 0.43467800 0.34913000 1 H H4 1 0.41445200 0.06532200 0.34913000 1 H H5 1 0.21619200 0.56532200 0.65087000 1 H H6 1 0.77428700 0.05310000 0.93803200 1 H H7 1 0.61506800 0.33625500 0.06196800 1 H H8 1 0.61506800 0.55310000 0.27881300 1 H H9 1 0.77428700 0.83625500 0.72118700 1 H H10 1 0.22571300 0.94690000 0.06196800 1 H H11 1 0.38493200 0.66374500 0.93803200 1 H H12 1 0.38493200 0.44690000 0.72118700 1 H H13 1 0.22571300 0.16374500 0.27881300 1 N N14 1 0.75591900 0.98991600 0.76600300 1 N N15 1 0.72391300 0.48991600 0.23399700 1 N N16 1 0.24408100 0.01008400 0.23399700 1 N N17 1 0.27608700 0.51008400 0.76600300 1 Cl Cl18 1 0.21021700 0.99232800 0.70254500 1 Cl Cl19 1 0.78978300 0.00767200 0.29745500 1 Cl Cl20 1 0.78978300 0.49232800 0.78211100 1 Cl Cl21 1 0.21021700 0.50767200 0.21788900 1 " 29984,mp-29984,False,0.0,-2.0209923391206894,2001,"# generated using pymatgen data_Na4MoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72892800 _cell_length_b 10.12541612 _cell_length_c 10.15651185 _cell_angle_alpha 113.34433719 _cell_angle_beta 96.54183120 _cell_angle_gamma 96.29815796 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4MoO5 _chemical_formula_sum 'Na16 Mo4 O20' _cell_volume 529.60625251 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.73411600 0.64364000 0.84196800 1 Na Na1 1 0.78192700 0.45150300 0.06689200 1 Na Na2 1 0.21807300 0.54849700 0.93310800 1 Na Na3 1 0.75582200 0.05438900 0.46243800 1 Na Na4 1 0.00000000 0.00000000 0.00000000 1 Na Na5 1 0.50000000 0.50000000 0.50000000 1 Na Na6 1 0.50955600 0.10276200 0.91089900 1 Na Na7 1 0.49044400 0.89723800 0.08910100 1 Na Na8 1 0.00207100 0.39801400 0.59843300 1 Na Na9 1 0.99792900 0.60198600 0.40156700 1 Na Na10 1 0.28467400 0.15561400 0.36044700 1 Na Na11 1 0.71532600 0.84438600 0.63955300 1 Na Na12 1 0.98333400 0.19465700 0.80467300 1 Na Na13 1 0.01666600 0.80534300 0.19532700 1 Na Na14 1 0.26588400 0.35636000 0.15803200 1 Na Na15 1 0.24417800 0.94561100 0.53756200 1 Mo Mo16 1 0.52052300 0.70178200 0.26196900 1 Mo Mo17 1 0.47947700 0.29821800 0.73803100 1 Mo Mo18 1 0.21301600 0.78474900 0.75351900 1 Mo Mo19 1 0.78698400 0.21525100 0.24648100 1 O O20 1 0.80554600 0.39716100 0.81151300 1 O O21 1 0.93676600 0.64402300 0.65118800 1 O O22 1 0.06323400 0.35597700 0.34881200 1 O O23 1 0.19445400 0.60283900 0.18848700 1 O O24 1 0.88674300 0.04238400 0.22657400 1 O O25 1 0.11325700 0.95761600 0.77342600 1 O O26 1 0.86456000 0.22804200 0.06903700 1 O O27 1 0.13544000 0.77195800 0.93096300 1 O O28 1 0.40547300 0.46440500 0.71111000 1 O O29 1 0.59452700 0.53559500 0.28889000 1 O O30 1 0.19740900 0.18826300 0.59720300 1 O O31 1 0.80259100 0.81173700 0.40279700 1 O O32 1 0.37526800 0.32045800 0.90841500 1 O O33 1 0.62473200 0.67954200 0.09158500 1 O O34 1 0.66796600 0.27079200 0.42406600 1 O O35 1 0.33203400 0.72920800 0.57593400 1 O O36 1 0.60073400 0.11658700 0.68242500 1 O O37 1 0.53984400 0.84860700 0.85121800 1 O O38 1 0.46015600 0.15139300 0.14878200 1 O O39 1 0.39926600 0.88341300 0.31757500 1 " 643930,mp-643930,False,0.08703154910713806,-0.5389211282142858,2001,"# generated using pymatgen data_Eu2H4Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40193300 _cell_length_b 7.47629900 _cell_length_c 9.52579700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2H4Pd _chemical_formula_sum 'Eu8 H16 Pd4' _cell_volume 384.71327939 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.15097300 0.59196500 1 Eu Eu1 1 0.25000000 0.65097300 0.90803500 1 Eu Eu2 1 0.75000000 0.84902700 0.40803500 1 Eu Eu3 1 0.75000000 0.34902700 0.09196500 1 Eu Eu4 1 0.25000000 0.48875300 0.33072900 1 Eu Eu5 1 0.25000000 0.98875300 0.16927100 1 Eu Eu6 1 0.75000000 0.51124700 0.66927100 1 Eu Eu7 1 0.75000000 0.01124700 0.83072900 1 H H8 1 0.52173600 0.32729200 0.83945900 1 H H9 1 0.97826400 0.82729200 0.66054100 1 H H10 1 0.02173600 0.67270800 0.16054100 1 H H11 1 0.47826400 0.17270800 0.33945900 1 H H12 1 0.47826400 0.67270800 0.16054100 1 H H13 1 0.02173600 0.17270800 0.33945900 1 H H14 1 0.97826400 0.32729200 0.83945900 1 H H15 1 0.52173600 0.82729200 0.66054100 1 H H16 1 0.25000000 0.00159600 0.89798900 1 H H17 1 0.25000000 0.50159600 0.60201100 1 H H18 1 0.75000000 0.99840400 0.10201100 1 H H19 1 0.75000000 0.49840400 0.39798900 1 H H20 1 0.25000000 0.32256200 0.09518700 1 H H21 1 0.25000000 0.82256200 0.40481300 1 H H22 1 0.75000000 0.67743800 0.90481300 1 H H23 1 0.75000000 0.17743800 0.59518700 1 Pd Pd24 1 0.25000000 0.23960800 0.91570600 1 Pd Pd25 1 0.25000000 0.73960800 0.58429400 1 Pd Pd26 1 0.75000000 0.76039200 0.08429400 1 Pd Pd27 1 0.75000000 0.26039200 0.41570600 1 " 725512,mp-725512,False,0.4109479107142917,-3.420296899642858,2001,"# generated using pymatgen data_Y3NF10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29471044 _cell_length_b 8.29471044 _cell_length_c 8.29471044 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3NF10 _chemical_formula_sum 'Y6 N2 F20' _cell_volume 403.54195316 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.23849900 0.76150100 0.23849900 1 Y Y1 1 0.76150100 0.23849900 0.23849900 1 Y Y2 1 0.76150100 0.76150100 0.23849900 1 Y Y3 1 0.76150100 0.23849900 0.76150100 1 Y Y4 1 0.23849900 0.23849900 0.76150100 1 Y Y5 1 0.23849900 0.76150100 0.76150100 1 N N6 1 0.75000000 0.75000000 0.75000000 1 N N7 1 0.25000000 0.25000000 0.25000000 1 F F8 1 0.88965000 0.88965000 0.33105000 1 F F9 1 0.88965000 0.33105000 0.88965000 1 F F10 1 0.33105000 0.88965000 0.88965000 1 F F11 1 0.88965000 0.88965000 0.88965000 1 F F12 1 0.11035000 0.11035000 0.66895000 1 F F13 1 0.11035000 0.66895000 0.11035000 1 F F14 1 0.66895000 0.11035000 0.11035000 1 F F15 1 0.11035000 0.11035000 0.11035000 1 F F16 1 0.50000000 0.50000000 0.17487800 1 F F17 1 0.82512200 0.50000000 0.17487800 1 F F18 1 0.50000000 0.82512200 0.17487800 1 F F19 1 0.82512200 0.17487800 0.50000000 1 F F20 1 0.50000000 0.17487800 0.50000000 1 F F21 1 0.50000000 0.17487800 0.82512200 1 F F22 1 0.17487800 0.82512200 0.50000000 1 F F23 1 0.17487800 0.50000000 0.82512200 1 F F24 1 0.17487800 0.50000000 0.50000000 1 F F25 1 0.50000000 0.50000000 0.82512200 1 F F26 1 0.50000000 0.82512200 0.50000000 1 F F27 1 0.82512200 0.50000000 0.50000000 1 " 699248,mp-699248,False,0.04761476356249705,-2.704140492208333,2001,"# generated using pymatgen data_Sr2B5H2O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56054556 _cell_length_b 6.56054556 _cell_length_c 6.40882017 _cell_angle_alpha 61.56195559 _cell_angle_beta 61.56195559 _cell_angle_gamma 76.88852492 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2B5H2O11 _chemical_formula_sum 'Sr2 B5 H2 O11' _cell_volume 213.28696203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.16892500 0.24650600 0.08085400 1 Sr Sr1 1 0.75349400 0.83107500 0.91914600 1 B B2 1 0.24899900 0.90033200 0.74434200 1 B B3 1 0.09966800 0.75100100 0.25565800 1 B B4 1 0.34082100 0.65917900 0.50000000 1 B B5 1 0.19397600 0.34161200 0.49277900 1 B B6 1 0.65838800 0.80602400 0.50722100 1 H H7 1 0.70256300 0.35811900 0.71967000 1 H H8 1 0.64188100 0.29743700 0.28033000 1 O O9 1 0.59215800 0.69334600 0.41585800 1 O O10 1 0.30665400 0.40784200 0.58414200 1 O O11 1 0.17999900 0.11352800 0.54828600 1 O O12 1 0.88647200 0.82000100 0.45171400 1 O O13 1 0.29996500 0.80382000 0.26515200 1 O O14 1 0.19618000 0.70003500 0.73484800 1 O O15 1 0.09891400 0.90108600 0.00000000 1 O O16 1 0.09434300 0.49952500 0.32839100 1 O O17 1 0.50047500 0.90565700 0.67160900 1 O O18 1 0.61827500 0.24131100 0.89827900 1 O O19 1 0.75868900 0.38172500 0.10172100 1 " 699251,mp-699251,False,0.022229892045433353,-1.5231889730965908,2001,"# generated using pymatgen data_VH10SO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26493600 _cell_length_b 7.48730000 _cell_length_c 9.24174100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VH10SO10 _chemical_formula_sum 'V2 H20 S2 O20' _cell_volume 433.50655297 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.50585100 0.50000000 0.71651500 1 V V1 1 0.00585100 0.00000000 0.28348500 1 H H2 1 0.09777600 0.50000000 0.88676100 1 H H3 1 0.59777600 0.00000000 0.11323900 1 H H4 1 0.04630100 0.50000000 0.72216100 1 H H5 1 0.54630100 0.00000000 0.27783900 1 H H6 1 0.51144800 0.67796500 0.97156800 1 H H7 1 0.51144800 0.32203500 0.97156800 1 H H8 1 0.01144800 0.82203500 0.02843200 1 H H9 1 0.01144800 0.17796500 0.02843200 1 H H10 1 0.69441500 0.75372600 0.86045100 1 H H11 1 0.69441500 0.24627400 0.86045100 1 H H12 1 0.19441500 0.74627400 0.13954900 1 H H13 1 0.19441500 0.25372600 0.13954900 1 H H14 1 0.30275300 0.80001400 0.62919100 1 H H15 1 0.30275300 0.19998600 0.62919100 1 H H16 1 0.80275300 0.69998600 0.37080900 1 H H17 1 0.80275300 0.30001400 0.37080900 1 H H18 1 0.32042200 0.65825300 0.49122800 1 H H19 1 0.32042200 0.34174700 0.49122800 1 H H20 1 0.82042200 0.84174700 0.50877200 1 H H21 1 0.82042200 0.15825300 0.50877200 1 S S22 1 0.46215100 0.50000000 0.23172400 1 S S23 1 0.96215100 0.00000000 0.76827600 1 O O24 1 0.75106300 0.50000000 0.65628100 1 O O25 1 0.25106300 0.00000000 0.34371900 1 O O26 1 0.16538200 0.50000000 0.79206700 1 O O27 1 0.66538200 0.00000000 0.20793300 1 O O28 1 0.54810900 0.69664200 0.86696100 1 O O29 1 0.54810900 0.30335800 0.86696100 1 O O30 1 0.04810900 0.80335800 0.13303900 1 O O31 1 0.04810900 0.19664200 0.13303900 1 O O32 1 0.37883000 0.69597700 0.58661900 1 O O33 1 0.37883000 0.30402300 0.58661900 1 O O34 1 0.87883000 0.80402300 0.41338100 1 O O35 1 0.87883000 0.19597700 0.41338100 1 O O36 1 0.42517700 0.66283100 0.13860900 1 O O37 1 0.42517700 0.33716900 0.13860900 1 O O38 1 0.92517700 0.83716900 0.86139100 1 O O39 1 0.92517700 0.16283100 0.86139100 1 O O40 1 0.30311200 0.50000000 0.35076000 1 O O41 1 0.80311200 0.00000000 0.64924000 1 O O42 1 0.68405800 0.50000000 0.28616300 1 O O43 1 0.18405800 0.00000000 0.71383700 1 " 644442,mp-644442,False,0.6470793870833367,-0.8417143780000004,2001,"# generated using pymatgen data_SnH2N2O3F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12947777 _cell_length_b 8.12947777 _cell_length_c 6.77883917 _cell_angle_alpha 71.69297960 _cell_angle_beta 71.69297960 _cell_angle_gamma 37.48133389 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH2N2O3F2 _chemical_formula_sum 'Sn2 H4 N4 O6 F4' _cell_volume 257.17760024 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.99310700 0.09306300 0.22448300 1 Sn Sn1 1 0.90693700 0.00689300 0.77551700 1 H H2 1 0.32933500 0.43238300 0.11328300 1 H H3 1 0.56761700 0.67066500 0.88671700 1 H H4 1 0.18827300 0.33403900 0.16740800 1 H H5 1 0.66596100 0.81172700 0.83259200 1 N N6 1 0.25628000 0.37548000 0.22459800 1 N N7 1 0.62452000 0.74372000 0.77540200 1 N N8 1 0.54820800 0.69933300 0.38744200 1 N N9 1 0.30066700 0.45179200 0.61255800 1 O O10 1 0.47850700 0.66587700 0.26531100 1 O O11 1 0.33412300 0.52149300 0.73468900 1 O O12 1 0.36659700 0.92383600 0.45683200 1 O O13 1 0.07616400 0.63340300 0.54316800 1 O O14 1 0.78957800 0.50164700 0.42603500 1 O O15 1 0.49835300 0.21042200 0.57396500 1 F F16 1 0.17599800 0.82400200 0.00000000 1 F F17 1 0.71173100 0.28826900 0.00000000 1 F F18 1 0.10787700 0.23683200 0.02823000 1 F F19 1 0.76316800 0.89212300 0.97177000 1 " 699257,mp-699257,False,0.19219178710525586,-2.556927033947369,2001,"# generated using pymatgen data_CaAl2Si2(H2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80403889 _cell_length_b 5.80403889 _cell_length_c 14.06625600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.78789246 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaAl2Si2(H2O5)2 _chemical_formula_sum 'Ca2 Al4 Si4 H8 O20' _cell_volume 415.28448535 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.89703500 0.10296500 0.25000000 1 Ca Ca1 1 0.10296500 0.89703500 0.75000000 1 Al Al2 1 0.50000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.50000000 0.50000000 1 Al Al4 1 0.50000000 0.00000000 0.00000000 1 Al Al5 1 0.00000000 0.50000000 0.00000000 1 Si Si6 1 0.24259500 0.75740500 0.35042900 1 Si Si7 1 0.75740500 0.24259500 0.64957100 1 Si Si8 1 0.24259500 0.75740500 0.14957100 1 Si Si9 1 0.75740500 0.24259500 0.85042900 1 H H10 1 0.51763400 0.48236600 0.30549900 1 H H11 1 0.48236600 0.51763400 0.69450100 1 H H12 1 0.51763400 0.48236600 0.19450100 1 H H13 1 0.48236600 0.51763400 0.80549900 1 H H14 1 0.66758300 0.33241700 0.38745000 1 H H15 1 0.33241700 0.66758300 0.61255000 1 H H16 1 0.66758300 0.33241700 0.11255000 1 H H17 1 0.33241700 0.66758300 0.88745000 1 O O18 1 0.15430800 0.84569200 0.25000000 1 O O19 1 0.84569200 0.15430800 0.75000000 1 O O20 1 0.56078300 0.90583600 0.36559400 1 O O21 1 0.90583600 0.56078300 0.63440600 1 O O22 1 0.56078300 0.90583600 0.13440600 1 O O23 1 0.90583600 0.56078300 0.86559400 1 O O24 1 0.43921700 0.09416400 0.63440600 1 O O25 1 0.09416400 0.43921700 0.36559400 1 O O26 1 0.43921700 0.09416400 0.86559400 1 O O27 1 0.09416400 0.43921700 0.13440600 1 O O28 1 0.14585800 0.85414200 0.44601400 1 O O29 1 0.85414200 0.14585800 0.55398600 1 O O30 1 0.14585800 0.85414200 0.05398600 1 O O31 1 0.85414200 0.14585800 0.94601400 1 O O32 1 0.64734700 0.35265300 0.45495900 1 O O33 1 0.35265300 0.64734700 0.54504100 1 O O34 1 0.64734700 0.35265300 0.04504100 1 O O35 1 0.35265300 0.64734700 0.95495900 1 O O36 1 0.57694800 0.42305200 0.25000000 1 O O37 1 0.42305200 0.57694800 0.75000000 1 " 699459,mp-699459,False,0.06545393893229878,-1.4599440376571478,2001,"# generated using pymatgen data_CsLiH4S2(NO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59573600 _cell_length_b 8.05261070 _cell_length_c 9.98764364 _cell_angle_alpha 105.42787327 _cell_angle_beta 103.51682586 _cell_angle_gamma 86.66019277 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLiH4S2(NO3)2 _chemical_formula_sum 'Cs2 Li2 H8 S4 N4 O12' _cell_volume 421.80895745 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.80287500 0.24202600 0.08502800 1 Cs Cs1 1 0.19712500 0.75797400 0.91497200 1 Li Li2 1 0.64550800 0.38732600 0.70875100 1 Li Li3 1 0.35449200 0.61267400 0.29124900 1 H H4 1 0.09847100 0.27041800 0.50454600 1 H H5 1 0.90152900 0.72958200 0.49545400 1 H H6 1 0.20062200 0.46463800 0.51244900 1 H H7 1 0.79937800 0.53536200 0.48755100 1 H H8 1 0.28623000 0.03123200 0.64552800 1 H H9 1 0.71377000 0.96876800 0.35447200 1 H H10 1 0.98168600 0.04695300 0.64041200 1 H H11 1 0.01831400 0.95304700 0.35958800 1 S S12 1 0.39221700 0.25617900 0.38370400 1 S S13 1 0.60778300 0.74382100 0.61629600 1 S S14 1 0.19825200 0.25161800 0.81484700 1 S S15 1 0.80174800 0.74838200 0.18515300 1 N N16 1 0.14928200 0.34483100 0.44556400 1 N N17 1 0.85071800 0.65516900 0.55443600 1 N N18 1 0.14012700 0.11407300 0.65326200 1 N N19 1 0.85987300 0.88592700 0.34673800 1 O O20 1 0.31654500 0.08077500 0.29998900 1 O O21 1 0.68345500 0.91922500 0.70001100 1 O O22 1 0.43781100 0.36809200 0.29670600 1 O O23 1 0.56218900 0.63190800 0.70329400 1 O O24 1 0.60476400 0.25751500 0.50449600 1 O O25 1 0.39523600 0.74248500 0.49550400 1 O O26 1 0.41667000 0.34812600 0.81941800 1 O O27 1 0.58333000 0.65187400 0.18058200 1 O O28 1 0.24321300 0.15726000 0.92552000 1 O O29 1 0.75678700 0.84274000 0.07448000 1 O O30 1 0.97744500 0.35994700 0.81665500 1 O O31 1 0.02255500 0.64005300 0.18334500 1 " 699460,mp-699460,False,0.06470960916015223,-1.4616297039114574,2001,"# generated using pymatgen data_KLiH4S2(NO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.56878400 _cell_length_b 5.30237400 _cell_length_c 9.00311978 _cell_angle_alpha 75.15535214 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiH4S2(NO3)2 _chemical_formula_sum 'K2 Li2 H8 S4 N4 O12' _cell_volume 395.40319284 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50001400 0.20239400 0.46458500 1 K K1 1 0.00001400 0.79760600 0.53541500 1 Li Li2 1 0.80731800 0.09303600 0.84339500 1 Li Li3 1 0.30731800 0.90696400 0.15660500 1 H H4 1 0.15866100 0.45869900 0.85846100 1 H H5 1 0.65866100 0.54130100 0.14153900 1 H H6 1 0.29189600 0.48717800 0.71496600 1 H H7 1 0.79189600 0.51282200 0.28503400 1 H H8 1 0.02280800 0.62693400 0.04768100 1 H H9 1 0.52280800 0.37306600 0.95231900 1 H H10 1 0.95301100 0.31875800 0.07900600 1 H H11 1 0.45301100 0.68124200 0.92099400 1 S S12 1 0.19130100 0.08695800 0.79408700 1 S S13 1 0.69130100 0.91304200 0.20591300 1 S S14 1 0.13263100 0.35813400 0.25343700 1 S S15 1 0.63263100 0.64186600 0.74656300 1 N N16 1 0.18544000 0.41033100 0.75723000 1 N N17 1 0.68544000 0.58966900 0.24277000 1 N N18 1 0.05076400 0.43198600 0.07915500 1 N N19 1 0.55076400 0.56801400 0.92084500 1 O O20 1 0.25743400 0.03010700 0.65663700 1 O O21 1 0.75743400 0.96989300 0.34336300 1 O O22 1 0.02820900 0.99904500 0.82283500 1 O O23 1 0.52820900 0.00095500 0.17716500 1 O O24 1 0.28945500 0.98194100 0.93138600 1 O O25 1 0.78945500 0.01805900 0.06861400 1 O O26 1 0.02065600 0.40022800 0.36831000 1 O O27 1 0.52065600 0.59977200 0.63169000 1 O O28 1 0.26963600 0.53076200 0.23694900 1 O O29 1 0.76963600 0.46923800 0.76305100 1 O O30 1 0.17696500 0.08130200 0.28071500 1 O O31 1 0.67696500 0.91869800 0.71928500 1 " 16821,mp-16821,False,0.0,-2.5609599176666675,2001,"# generated using pymatgen data_Ba3PrRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01601404 _cell_length_b 6.01601404 _cell_length_c 15.02181400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000044 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3PrRu2O9 _chemical_formula_sum 'Ba6 Pr2 Ru4 O18' _cell_volume 470.83711755 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.60553200 1 Ba Ba1 1 0.00000000 0.00000000 0.25000000 1 Ba Ba2 1 0.66666700 0.33333300 0.39446800 1 Ba Ba3 1 0.66666700 0.33333300 0.10553200 1 Ba Ba4 1 0.33333300 0.66666700 0.89446800 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Pr Pr6 1 0.00000000 0.00000000 0.50000000 1 Pr Pr7 1 0.00000000 0.00000000 0.00000000 1 Ru Ru8 1 0.33333300 0.66666700 0.33309300 1 Ru Ru9 1 0.66666700 0.33333300 0.83309300 1 Ru Ru10 1 0.66666700 0.33333300 0.66690700 1 Ru Ru11 1 0.33333300 0.66666700 0.16690700 1 O O12 1 0.17830300 0.82169700 0.09396800 1 O O13 1 0.17830300 0.35660600 0.09396800 1 O O14 1 0.64339400 0.82169700 0.09396800 1 O O15 1 0.35660600 0.17830300 0.59396800 1 O O16 1 0.82169700 0.64339400 0.90603200 1 O O17 1 0.82169700 0.17830300 0.59396800 1 O O18 1 0.82169700 0.64339400 0.59396800 1 O O19 1 0.17830300 0.82169700 0.40603200 1 O O20 1 0.64339400 0.82169700 0.40603200 1 O O21 1 0.35660600 0.17830300 0.90603200 1 O O22 1 0.82169700 0.17830300 0.90603200 1 O O23 1 0.17830300 0.35660600 0.40603200 1 O O24 1 0.49122500 0.98245000 0.25000000 1 O O25 1 0.50877500 0.49122500 0.75000000 1 O O26 1 0.98245000 0.49122500 0.75000000 1 O O27 1 0.01755000 0.50877500 0.25000000 1 O O28 1 0.49122500 0.50877500 0.25000000 1 O O29 1 0.50877500 0.01755000 0.75000000 1 " 644418,mp-644418,False,0.01583277687499418,-1.9965036981249993,2001,"# generated using pymatgen data_CaH2CClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18781823 _cell_length_b 6.18781823 _cell_length_c 7.10154953 _cell_angle_alpha 58.62058083 _cell_angle_beta 58.62058083 _cell_angle_gamma 74.59625033 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH2CClO3 _chemical_formula_sum 'Ca2 H4 C2 Cl2 O6' _cell_volume 198.18231987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.13664500 0.13664500 0.60889700 1 Ca Ca1 1 0.86335500 0.86335500 0.39110300 1 H H2 1 0.17655300 0.64097600 0.02972400 1 H H3 1 0.35902400 0.82344800 0.97027600 1 H H4 1 0.82344800 0.35902400 0.97027600 1 H H5 1 0.64097600 0.17655300 0.02972400 1 C C6 1 0.60393100 0.39606900 0.50000000 1 C C7 1 0.39606900 0.60393100 0.50000000 1 Cl Cl8 1 0.76197400 0.76197400 0.86969800 1 Cl Cl9 1 0.23802600 0.23802600 0.13030200 1 O O10 1 0.56815700 0.20882000 0.49273800 1 O O11 1 0.79118000 0.43184300 0.50726200 1 O O12 1 0.43184300 0.79118000 0.50726200 1 O O13 1 0.20882000 0.56815700 0.49273800 1 O O14 1 0.18603600 0.81396400 0.00000000 1 O O15 1 0.81396400 0.18603600 0.00000000 1 " 30151,mp-30151,False,0.0,-0.3932567798958336,2001,"# generated using pymatgen data_CuAuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53639200 _cell_length_b 4.45460000 _cell_length_c 8.21256958 _cell_angle_alpha 86.54098197 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAuSe4 _chemical_formula_sum 'Cu2 Au2 Se8' _cell_volume 275.20691349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.25000000 0.97023900 0.65914000 1 Cu Cu1 1 0.75000000 0.02976100 0.34086000 1 Au Au2 1 0.50000000 0.50000000 0.00000000 1 Au Au3 1 0.00000000 0.50000000 0.00000000 1 Se Se4 1 0.00276300 0.59606100 0.69362700 1 Se Se5 1 0.50276300 0.40393900 0.30637300 1 Se Se6 1 0.99723700 0.40393900 0.30637300 1 Se Se7 1 0.49723700 0.59606100 0.69362700 1 Se Se8 1 0.75000000 0.92971900 0.63334600 1 Se Se9 1 0.25000000 0.07028100 0.36665400 1 Se Se10 1 0.75000000 0.85252300 0.06694000 1 Se Se11 1 0.25000000 0.14747700 0.93306000 1 " 704688,mp-704688,False,0.7078165530952365,-0.7209139028571417,2001,"# generated using pymatgen data_Fe2C9(O4F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.84747900 _cell_length_b 6.31391100 _cell_length_c 8.50378458 _cell_angle_alpha 72.79958073 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2C9(O4F)2 _chemical_formula_sum 'Fe4 C18 O16 F4' _cell_volume 607.66694120 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.75000000 0.75220800 0.00893800 1 Fe Fe1 1 0.75000000 0.63350400 0.31768500 1 Fe Fe2 1 0.25000000 0.24779200 0.99106200 1 Fe Fe3 1 0.25000000 0.36649600 0.68231500 1 C C4 1 0.86043600 0.92012200 0.88873400 1 C C5 1 0.75000000 0.94262100 0.16134600 1 C C6 1 0.62963100 0.58562400 0.16405800 1 C C7 1 0.13847500 0.29313700 0.56413200 1 C C8 1 0.87036900 0.58562400 0.16405800 1 C C9 1 0.36043600 0.07987800 0.11126600 1 C C10 1 0.75000000 0.54549800 0.89808100 1 C C11 1 0.75000000 0.33860700 0.42869800 1 C C12 1 0.36152500 0.29313700 0.56413200 1 C C13 1 0.13956400 0.07987800 0.11126600 1 C C14 1 0.86152500 0.70686300 0.43586800 1 C C15 1 0.63847500 0.70686300 0.43586800 1 C C16 1 0.25000000 0.05737900 0.83865400 1 C C17 1 0.37036900 0.41437600 0.83594200 1 C C18 1 0.25000000 0.66139300 0.57130200 1 C C19 1 0.63956400 0.92012200 0.88873400 1 C C20 1 0.25000000 0.45450200 0.10191900 1 C C21 1 0.12963100 0.41437600 0.83594200 1 O O22 1 0.46113100 0.49033800 0.83460700 1 O O23 1 0.92670200 0.03612100 0.80688200 1 O O24 1 0.75000000 0.15367700 0.50553400 1 O O25 1 0.57021200 0.75523700 0.51619100 1 O O26 1 0.03886900 0.49033800 0.83460700 1 O O27 1 0.42978800 0.24476300 0.48380900 1 O O28 1 0.42670200 0.96387900 0.19311800 1 O O29 1 0.25000000 0.84632300 0.49446600 1 O O30 1 0.25000000 0.57432800 0.18177900 1 O O31 1 0.92978800 0.75523700 0.51619100 1 O O32 1 0.75000000 0.42567200 0.81822100 1 O O33 1 0.57329800 0.03612100 0.80688200 1 O O34 1 0.53886900 0.50966200 0.16539300 1 O O35 1 0.07329800 0.96387900 0.19311800 1 O O36 1 0.96113100 0.50966200 0.16539300 1 O O37 1 0.07021200 0.24476300 0.48380900 1 F F38 1 0.65883500 0.07868100 0.15990800 1 F F39 1 0.34116500 0.92131900 0.84009200 1 F F40 1 0.84116500 0.07868100 0.15990800 1 F F41 1 0.15883500 0.92131900 0.84009200 1 " 644292,mp-644292,False,0.03435167388888871,-0.5244048766666667,2001,"# generated using pymatgen data_Eu2MgH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65983981 _cell_length_b 5.65983981 _cell_length_c 4.21887100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999776 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2MgH6 _chemical_formula_sum 'Eu2 Mg1 H6' _cell_volume 117.04023000 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.66666700 0.33333300 0.74080400 1 Eu Eu1 1 0.33333300 0.66666700 0.25919600 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.64261800 0.82130900 0.76040000 1 H H4 1 0.17869100 0.35738200 0.76040000 1 H H5 1 0.17869100 0.82130900 0.76040000 1 H H6 1 0.35738200 0.17869100 0.23960000 1 H H7 1 0.82130900 0.64261800 0.23960000 1 H H8 1 0.82130900 0.17869100 0.23960000 1 " 30154,mp-30154,False,0.4276383497542735,-1.2055226903846152,2001,"# generated using pymatgen data_Fe2Mo4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.88144406 _cell_length_b 9.88144406 _cell_length_c 9.88144406 _cell_angle_alpha 144.47167096 _cell_angle_beta 143.11138676 _cell_angle_gamma 52.14739454 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2Mo4O7 _chemical_formula_sum 'Fe4 Mo8 O14' _cell_volume 334.62863185 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.00000000 0.00000000 1 Fe Fe1 1 0.50000000 0.50000000 0.50000000 1 Fe Fe2 1 0.94510400 0.69510400 0.25000000 1 Fe Fe3 1 0.05489600 0.30489600 0.75000000 1 Mo Mo4 1 0.88131800 0.87936000 0.00195800 1 Mo Mo5 1 0.11868200 0.12064000 0.99804200 1 Mo Mo6 1 0.62259800 0.12064000 0.50195800 1 Mo Mo7 1 0.37740200 0.87936000 0.49804200 1 Mo Mo8 1 0.25174200 0.76532500 0.01358400 1 Mo Mo9 1 0.74825800 0.76184200 0.51358400 1 Mo Mo10 1 0.74825800 0.23467500 0.98641600 1 Mo Mo11 1 0.25174200 0.23815800 0.48641600 1 O O12 1 0.50000000 0.50000000 0.00000000 1 O O13 1 0.00000000 0.50000000 0.50000000 1 O O14 1 0.13200600 0.63441900 0.00241300 1 O O15 1 0.86799400 0.87040800 0.50241300 1 O O16 1 0.86799400 0.36558100 0.99758700 1 O O17 1 0.13200600 0.12959200 0.49758700 1 O O18 1 0.36855700 0.87917700 0.01062000 1 O O19 1 0.63144300 0.64206300 0.51062000 1 O O20 1 0.63144300 0.12082300 0.98938000 1 O O21 1 0.36855700 0.35793700 0.48938000 1 O O22 1 0.27978200 0.76259100 0.51719200 1 O O23 1 0.72021800 0.23740900 0.48280800 1 O O24 1 0.25460100 0.23740900 0.01719200 1 O O25 1 0.74539900 0.76259100 0.98280800 1 " 30155,mp-30155,False,0.0,-0.8436175883333329,2001,"# generated using pymatgen data_Ce3SiPd5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39489028 _cell_length_b 8.39489028 _cell_length_c 8.39489028 _cell_angle_alpha 128.22342930 _cell_angle_beta 126.34753169 _cell_angle_gamma 77.79493175 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3SiPd5 _chemical_formula_sum 'Ce6 Si2 Pd10' _cell_volume 362.90203222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.22423700 0.45041800 0.77381900 1 Ce Ce1 1 0.77576300 0.54958200 0.22618100 1 Ce Ce2 1 0.82340100 0.04958200 0.77381900 1 Ce Ce3 1 0.17659900 0.95041800 0.22618100 1 Ce Ce4 1 0.38235100 0.25000000 0.13235100 1 Ce Ce5 1 0.61764900 0.75000000 0.86764900 1 Si Si6 1 0.78254300 0.25000000 0.53254300 1 Si Si7 1 0.21745700 0.75000000 0.46745700 1 Pd Pd8 1 0.16794600 0.40257100 0.36038400 1 Pd Pd9 1 0.83205400 0.19243800 0.23462500 1 Pd Pd10 1 0.45781300 0.09742900 0.76537500 1 Pd Pd11 1 0.54218700 0.30756200 0.63961600 1 Pd Pd12 1 0.00000000 0.50000000 0.00000000 1 Pd Pd13 1 0.00000000 0.00000000 0.50000000 1 Pd Pd14 1 0.45781300 0.69243800 0.36038400 1 Pd Pd15 1 0.54218700 0.90257100 0.23462500 1 Pd Pd16 1 0.16794600 0.80756200 0.76537500 1 Pd Pd17 1 0.83205400 0.59742900 0.63961600 1 " 30156,mp-30156,False,0.0007149016666661012,-0.7575710144444449,2001,"# generated using pymatgen data_LiMgN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.51740500 _cell_length_b 5.03510200 _cell_length_c 7.20303400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMgN _chemical_formula_sum 'Li4 Mg4 N4' _cell_volume 127.56928288 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.52815000 0.09606900 1 Li Li1 1 0.75000000 0.47185000 0.90393100 1 Li Li2 1 0.75000000 0.02815000 0.40393100 1 Li Li3 1 0.25000000 0.97185000 0.59606900 1 Mg Mg4 1 0.25000000 0.47959700 0.64406800 1 Mg Mg5 1 0.75000000 0.97959700 0.85593200 1 Mg Mg6 1 0.25000000 0.02040300 0.14406800 1 Mg Mg7 1 0.75000000 0.52040300 0.35593200 1 N N8 1 0.75000000 0.76954000 0.12017000 1 N N9 1 0.75000000 0.73046000 0.62017000 1 N N10 1 0.25000000 0.23046000 0.87983000 1 N N11 1 0.25000000 0.26954000 0.37983000 1 " 30157,mp-30157,False,0.02011726224999766,-2.5896236568749997,2001,"# generated using pymatgen data_Dy3S2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38704200 _cell_length_b 6.81623600 _cell_length_c 21.81445800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3S2Cl5 _chemical_formula_sum 'Dy12 S8 Cl20' _cell_volume 949.70520388 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.04911200 0.38001500 0.40190100 1 Dy Dy1 1 0.54911200 0.11998500 0.59809900 1 Dy Dy2 1 0.45088800 0.88001500 0.09809900 1 Dy Dy3 1 0.95088800 0.61998500 0.90190100 1 Dy Dy4 1 0.95088800 0.61998500 0.59809900 1 Dy Dy5 1 0.45088800 0.88001500 0.40190100 1 Dy Dy6 1 0.54911200 0.11998500 0.90190100 1 Dy Dy7 1 0.04911200 0.38001500 0.09809900 1 Dy Dy8 1 0.55040800 0.53746400 0.75000000 1 Dy Dy9 1 0.05040800 0.96253600 0.25000000 1 Dy Dy10 1 0.94959200 0.03746400 0.75000000 1 Dy Dy11 1 0.44959200 0.46253600 0.25000000 1 S S12 1 0.80829400 0.32856900 0.67233000 1 S S13 1 0.30829400 0.17143100 0.17233000 1 S S14 1 0.80829400 0.32856900 0.82767000 1 S S15 1 0.19170600 0.67143100 0.32767000 1 S S16 1 0.69170600 0.82856900 0.67233000 1 S S17 1 0.69170600 0.82856900 0.82767000 1 S S18 1 0.19170600 0.67143100 0.17233000 1 S S19 1 0.30829400 0.17143100 0.32767000 1 Cl Cl20 1 0.15454400 0.68238500 0.75000000 1 Cl Cl21 1 0.65454400 0.81761500 0.25000000 1 Cl Cl22 1 0.34545600 0.18238600 0.75000000 1 Cl Cl23 1 0.84545600 0.31761500 0.25000000 1 Cl Cl24 1 0.83489100 0.03873300 0.11738700 1 Cl Cl25 1 0.83489100 0.03873300 0.38261300 1 Cl Cl26 1 0.33489100 0.46126700 0.88261300 1 Cl Cl27 1 0.66510900 0.53873300 0.38261300 1 Cl Cl28 1 0.16510900 0.96126700 0.61738700 1 Cl Cl29 1 0.16510900 0.96126700 0.88261300 1 Cl Cl30 1 0.66510900 0.53873300 0.11738700 1 Cl Cl31 1 0.33489100 0.46126700 0.61738700 1 Cl Cl32 1 0.32332900 0.16762700 0.02018500 1 Cl Cl33 1 0.82332900 0.33237300 0.97981500 1 Cl Cl34 1 0.17667100 0.66762700 0.47981500 1 Cl Cl35 1 0.67667100 0.83237300 0.52018500 1 Cl Cl36 1 0.67667100 0.83237300 0.97981500 1 Cl Cl37 1 0.17667100 0.66762700 0.02018500 1 Cl Cl38 1 0.82332900 0.33237300 0.52018500 1 Cl Cl39 1 0.32332900 0.16762700 0.47981500 1 " 30158,mp-30158,False,0.0,-2.7228090603125006,2001,"# generated using pymatgen data_Sr3Ga4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82466600 _cell_length_b 8.13615160 _cell_length_c 9.83518683 _cell_angle_alpha 84.92813581 _cell_angle_beta 72.54022922 _cell_angle_gamma 74.37768734 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Ga4O9 _chemical_formula_sum 'Sr6 Ga8 O18' _cell_volume 501.69067254 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.81472700 0.43189500 0.32360600 1 Sr Sr1 1 0.18527300 0.56810500 0.67639400 1 Sr Sr2 1 0.68788400 0.78706300 0.04080900 1 Sr Sr3 1 0.31211600 0.21293700 0.95919100 1 Sr Sr4 1 0.05806200 0.05235500 0.68915600 1 Sr Sr5 1 0.94193800 0.94764500 0.31084400 1 Ga Ga6 1 0.25139800 0.74740100 0.94293000 1 Ga Ga7 1 0.74860200 0.25259900 0.05707000 1 Ga Ga8 1 0.66514800 0.44770800 0.76563900 1 Ga Ga9 1 0.33485200 0.55229200 0.23436100 1 Ga Ga10 1 0.39054000 0.17190200 0.30101700 1 Ga Ga11 1 0.60946000 0.82809800 0.69898300 1 Ga Ga12 1 0.56076500 0.19383300 0.58114500 1 Ga Ga13 1 0.43923500 0.80616700 0.41885500 1 O O14 1 0.59206100 0.19771400 0.38525600 1 O O15 1 0.40793900 0.80228600 0.61474400 1 O O16 1 0.78637500 0.25975900 0.86158900 1 O O17 1 0.21362500 0.74024100 0.13841100 1 O O18 1 0.56108600 0.10519700 0.11434200 1 O O19 1 0.43891400 0.89480300 0.88565800 1 O O20 1 0.70074700 0.36193800 0.58706600 1 O O21 1 0.29925300 0.63806200 0.41293400 1 O O22 1 0.24181400 0.01621600 0.39805900 1 O O23 1 0.75818600 0.98378400 0.60194100 1 O O24 1 0.70870900 0.75773300 0.29767700 1 O O25 1 0.29129100 0.24226700 0.70232300 1 O O26 1 0.98064500 0.18455300 0.12407800 1 O O27 1 0.01935500 0.81544700 0.87592200 1 O O28 1 0.37659700 0.52004900 0.86984300 1 O O29 1 0.62340300 0.47995100 0.13015700 1 O O30 1 0.79609600 0.62515100 0.73329500 1 O O31 1 0.20390400 0.37484900 0.26670500 1 " 1179520,mp-1179520,False,0.007814983906250461,-0.5295525803124992,2001,"# generated using pymatgen data_Sc5Ga3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.11987959 _cell_length_b 8.11987959 _cell_length_c 5.96473008 _cell_angle_alpha 89.34915495 _cell_angle_beta 89.34915495 _cell_angle_gamma 120.22686595 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Ga3 _chemical_formula_sum 'Sc10 Ga6' _cell_volume 339.71158933 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82144200 0.17855800 0.50000000 1 Sc Sc1 1 0.17855800 0.82144200 0.50000000 1 Sc Sc2 1 0.25803900 0.49894500 0.24481600 1 Sc Sc3 1 0.49894500 0.25803900 0.24481600 1 Sc Sc4 1 0.74196100 0.50105500 0.75518400 1 Sc Sc5 1 0.50105500 0.74196100 0.75518400 1 Sc Sc6 1 0.26328100 0.26328100 0.74225400 1 Sc Sc7 1 0.73671900 0.73671900 0.25774600 1 Sc Sc8 1 0.84523500 0.15476500 0.00000000 1 Sc Sc9 1 0.15476500 0.84523500 0.00000000 1 Ga Ga10 1 0.09659800 0.09659800 0.29252100 1 Ga Ga11 1 0.90340200 0.90340200 0.70747900 1 Ga Ga12 1 0.90045800 0.49981900 0.22754300 1 Ga Ga13 1 0.49981900 0.90045800 0.22754300 1 Ga Ga14 1 0.09954200 0.50018100 0.77245700 1 Ga Ga15 1 0.50018100 0.09954200 0.77245700 1 " 722290,mp-722290,False,0.5775726252976163,-0.882692488078817,2001,"# generated using pymatgen data_NaC2NO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42316600 _cell_length_b 3.62482700 _cell_length_c 20.27578275 _cell_angle_alpha 88.79220736 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaC2NO3 _chemical_formula_sum 'Na4 C8 N4 O12' _cell_volume 398.49356423 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66363600 0.52404100 0.81030000 1 Na Na1 1 0.16363600 0.97595900 0.68970000 1 Na Na2 1 0.33636400 0.47595900 0.18970000 1 Na Na3 1 0.83636400 0.02404100 0.31030000 1 C C4 1 0.58465800 0.24699800 0.58980500 1 C C5 1 0.08465800 0.25300200 0.91019500 1 C C6 1 0.41534200 0.75300200 0.41019500 1 C C7 1 0.91534200 0.74699800 0.08980500 1 C C8 1 0.65539400 0.42346800 0.65798400 1 C C9 1 0.15539400 0.07653200 0.84201600 1 C C10 1 0.34460600 0.57653200 0.34201600 1 C C11 1 0.84460600 0.92346800 0.15798400 1 N N12 1 0.75811800 0.24981900 0.54297600 1 N N13 1 0.25811800 0.25018100 0.95702400 1 N N14 1 0.24188200 0.75018100 0.45702400 1 N N15 1 0.74188200 0.74981900 0.04297600 1 O O16 1 0.37484700 0.10617800 0.58282700 1 O O17 1 0.87484700 0.39382200 0.91717300 1 O O18 1 0.62515300 0.89382200 0.41717300 1 O O19 1 0.12515300 0.60617800 0.08282700 1 O O20 1 0.87928200 0.50224600 0.66602000 1 O O21 1 0.37928200 0.99775400 0.83398000 1 O O22 1 0.12071800 0.49775400 0.33398000 1 O O23 1 0.62071800 0.00224600 0.16602000 1 O O24 1 0.48067600 0.45916700 0.69852700 1 O O25 1 0.98067600 0.04083300 0.80147300 1 O O26 1 0.51932400 0.54083300 0.30147300 1 O O27 1 0.01932400 0.95916700 0.19852700 1 " 644246,mp-644246,False,0.0,-0.5290842659999996,2001,"# generated using pymatgen data_EuH3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.83054300 _cell_length_b 3.83054300 _cell_length_c 3.83054300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuH3Pd _chemical_formula_sum 'Eu1 H3 Pd1' _cell_volume 56.20578603 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.00000000 0.00000000 0.50000000 1 H H2 1 0.00000000 0.50000000 0.00000000 1 H H3 1 0.50000000 0.00000000 0.00000000 1 Pd Pd4 1 0.00000000 0.00000000 0.00000000 1 " 30159,mp-30159,False,0.0,-1.2983120046875003,2001,"# generated using pymatgen data_AuBrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79034100 _cell_length_b 5.60352200 _cell_length_c 9.03494733 _cell_angle_alpha 78.23819484 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuBrF6 _chemical_formula_sum 'Au2 Br2 F12' _cell_volume 286.99550098 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.24451500 0.26352700 0.90517200 1 Au Au1 1 0.74451500 0.73647300 0.09482800 1 Br Br2 1 0.25889000 0.45254900 0.32643200 1 Br Br3 1 0.75889000 0.54745100 0.67356800 1 F F4 1 0.59177200 0.80431700 0.58133900 1 F F5 1 0.09177200 0.19568300 0.41866100 1 F F6 1 0.02398800 0.71029600 0.62276000 1 F F7 1 0.52398800 0.28970400 0.37724000 1 F F8 1 0.54999300 0.82258700 0.91718800 1 F F9 1 0.04999300 0.17741300 0.08281200 1 F F10 1 0.01034400 0.71434300 0.96759600 1 F F11 1 0.51034400 0.28565700 0.03240400 1 F F12 1 0.93956600 0.65436100 0.28356600 1 F F13 1 0.43956600 0.34563900 0.71643400 1 F F14 1 0.47093000 0.76146600 0.22906900 1 F F15 1 0.97093000 0.23853400 0.77093100 1 " 30196,mp-30196,False,0.0,-0.872619805416667,2001,"# generated using pymatgen data_ErCuP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69985300 _cell_length_b 3.73236800 _cell_length_c 19.33047800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCuP2 _chemical_formula_sum 'Er4 Cu4 P8' _cell_volume 266.93868697 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.72646000 0.38274800 1 Er Er1 1 0.25000000 0.77354000 0.88274800 1 Er Er2 1 0.75000000 0.27354000 0.61725200 1 Er Er3 1 0.75000000 0.22646000 0.11725200 1 Cu Cu4 1 0.25000000 0.22885900 0.25004200 1 Cu Cu5 1 0.75000000 0.77114100 0.74995800 1 Cu Cu6 1 0.25000000 0.27114100 0.75004200 1 Cu Cu7 1 0.75000000 0.72885900 0.24995800 1 P P8 1 0.75000000 0.80260700 0.50134300 1 P P9 1 0.75000000 0.69739300 0.00134300 1 P P10 1 0.25000000 0.19739300 0.49865700 1 P P11 1 0.25000000 0.30260700 0.99865700 1 P P12 1 0.25000000 0.72776400 0.17062500 1 P P13 1 0.75000000 0.22776400 0.32937500 1 P P14 1 0.75000000 0.27223600 0.82937500 1 P P15 1 0.25000000 0.77223600 0.67062500 1 " 29983,mp-29983,False,0.0,-1.968969947507837,2001,"# generated using pymatgen data_Cs6Cl4O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.66044439 _cell_length_b 9.66044439 _cell_length_c 9.66044454 _cell_angle_alpha 89.25403268 _cell_angle_beta 89.25403268 _cell_angle_gamma 89.25403030 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs6Cl4O _chemical_formula_sum 'Cs12 Cl8 O2' _cell_volume 901.32586202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.05526700 0.93371600 0.71399300 1 Cs Cs1 1 0.93371600 0.71399300 0.05526700 1 Cs Cs2 1 0.71399300 0.05526700 0.93371600 1 Cs Cs3 1 0.56628400 0.44473300 0.78600700 1 Cs Cs4 1 0.78600700 0.56628400 0.44473300 1 Cs Cs5 1 0.44473300 0.78600700 0.56628400 1 Cs Cs6 1 0.06628400 0.28600700 0.94473300 1 Cs Cs7 1 0.94473300 0.06628400 0.28600700 1 Cs Cs8 1 0.28600700 0.94473300 0.06628400 1 Cs Cs9 1 0.43371600 0.55526700 0.21399300 1 Cs Cs10 1 0.21399300 0.43371600 0.55526700 1 Cs Cs11 1 0.55526700 0.21399300 0.43371600 1 Cl Cl12 1 0.75000000 0.75000000 0.75000000 1 Cl Cl13 1 0.25000000 0.25000000 0.25000000 1 Cl Cl14 1 0.75000000 0.36782700 0.13217300 1 Cl Cl15 1 0.13217300 0.75000000 0.36782700 1 Cl Cl16 1 0.36782700 0.13217300 0.75000000 1 Cl Cl17 1 0.25000000 0.63217300 0.86782700 1 Cl Cl18 1 0.86782700 0.25000000 0.63217300 1 Cl Cl19 1 0.63217300 0.86782700 0.25000000 1 O O20 1 0.50000000 0.50000000 0.50000000 1 O O21 1 0.00000000 0.00000000 0.00000000 1 " 29981,mp-29981,False,0.0,-0.6275575824444445,2001,"# generated using pymatgen data_Nb7(BC)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.45504919 _cell_length_b 16.45504919 _cell_length_c 16.45504919 _cell_angle_alpha 168.99187448 _cell_angle_beta 168.70517151 _cell_angle_gamma 15.79695676 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb7(BC)4 _chemical_formula_sum 'Nb7 B4 C4' _cell_volume 166.62260498 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.08169000 0.58169000 0.50000000 1 Nb Nb2 1 0.91831000 0.41831000 0.50000000 1 Nb Nb3 1 0.21434600 0.71434600 0.50000000 1 Nb Nb4 1 0.78565400 0.28565400 0.50000000 1 Nb Nb5 1 0.64787000 0.14787000 0.50000000 1 Nb Nb6 1 0.35213000 0.85213000 0.50000000 1 B B7 1 0.47160800 0.47160800 0.00000000 1 B B8 1 0.44317100 0.94317100 0.50000000 1 B B9 1 0.55682900 0.05682900 0.50000000 1 B B10 1 0.52839200 0.52839200 0.00000000 1 C C11 1 0.71530800 0.21530800 0.50000000 1 C C12 1 0.85279900 0.35279900 0.50000000 1 C C13 1 0.28469200 0.78469200 0.50000000 1 C C14 1 0.14720100 0.64720100 0.50000000 1 " 16455,mp-16455,False,0.021244530634914938,-2.0631838378472227,2001,"# generated using pymatgen data_BaNd2ZnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85355673 _cell_length_b 8.85355673 _cell_length_c 8.85355673 _cell_angle_alpha 126.89762097 _cell_angle_beta 126.89762097 _cell_angle_gamma 78.41777353 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNd2ZnS5 _chemical_formula_sum 'Ba2 Nd4 Zn2 S10' _cell_volume 429.77243053 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 Nd Nd2 1 0.83791700 0.66208300 0.50000000 1 Nd Nd3 1 0.66208300 0.16208300 0.82416600 1 Nd Nd4 1 0.33791700 0.83791700 0.17583400 1 Nd Nd5 1 0.16208300 0.33791700 0.50000000 1 Zn Zn6 1 0.25000000 0.75000000 0.50000000 1 Zn Zn7 1 0.75000000 0.25000000 0.50000000 1 S S8 1 0.98468700 0.48468700 0.20267900 1 S S9 1 0.71799200 0.21799200 0.20267900 1 S S10 1 0.01531300 0.51531300 0.79732100 1 S S11 1 0.51531300 0.71799200 0.50000000 1 S S12 1 0.21799200 0.01531300 0.50000000 1 S S13 1 0.48468700 0.28200800 0.50000000 1 S S14 1 0.78200800 0.98468700 0.50000000 1 S S15 1 0.28200800 0.78200800 0.79732100 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.50000000 0.50000000 0.00000000 1 " 16456,mp-16456,False,0.0,-2.0358262520617822,2001,"# generated using pymatgen data_BaNd2MnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.87166106 _cell_length_b 8.87166106 _cell_length_c 8.87166106 _cell_angle_alpha 126.95044279 _cell_angle_beta 126.95044279 _cell_angle_gamma 78.33154977 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNd2MnS5 _chemical_formula_sum 'Ba2 Nd4 Mn2 S10' _cell_volume 431.88163689 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Nd Nd2 1 0.33811400 0.16188600 0.50000000 1 Nd Nd3 1 0.16188600 0.66188600 0.82377200 1 Nd Nd4 1 0.83811400 0.33811400 0.17622800 1 Nd Nd5 1 0.66188600 0.83811400 0.50000000 1 Mn Mn6 1 0.75000000 0.25000000 0.50000000 1 Mn Mn7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.48305400 0.98305400 0.19980800 1 S S9 1 0.21675400 0.71675400 0.19980800 1 S S10 1 0.51694600 0.01694600 0.80019200 1 S S11 1 0.01694600 0.21675400 0.50000000 1 S S12 1 0.71675400 0.51694600 0.50000000 1 S S13 1 0.98305400 0.78324600 0.50000000 1 S S14 1 0.28324600 0.48305400 0.50000000 1 S S15 1 0.78324600 0.28324600 0.80019200 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 16461,mp-16461,False,0.030158190227263404,-3.5995655897727272,2001,"# generated using pymatgen data_Gd2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74854100 _cell_length_b 6.62296900 _cell_length_c 12.72865550 _cell_angle_alpha 71.84367560 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Si2O7 _chemical_formula_sum 'Gd8 Si8 O28' _cell_volume 540.58585724 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.82991900 0.15755700 0.15131600 1 Gd Gd1 1 0.32991900 0.84244300 0.34868400 1 Gd Gd2 1 0.17008100 0.84244300 0.84868400 1 Gd Gd3 1 0.67008100 0.15755700 0.65131600 1 Gd Gd4 1 0.61115100 0.47205700 0.86294000 1 Gd Gd5 1 0.11115100 0.52794300 0.63706000 1 Gd Gd6 1 0.38884900 0.52794300 0.13706000 1 Gd Gd7 1 0.88884900 0.47205700 0.36294000 1 Si Si8 1 0.91830900 0.71149700 0.11140100 1 Si Si9 1 0.41830900 0.28850300 0.38859900 1 Si Si10 1 0.08169100 0.28850300 0.88859900 1 Si Si11 1 0.58169100 0.71149700 0.61140100 1 Si Si12 1 0.67134200 0.89653300 0.91453300 1 Si Si13 1 0.17134200 0.10346700 0.58546700 1 Si Si14 1 0.32865800 0.10346700 0.08546700 1 Si Si15 1 0.82865800 0.89653300 0.41453300 1 O O16 1 0.10502900 0.66362900 0.04264800 1 O O17 1 0.60502900 0.33637100 0.45735200 1 O O18 1 0.89497100 0.33637100 0.95735200 1 O O19 1 0.39497100 0.66362900 0.54264800 1 O O20 1 0.83070000 0.78336500 0.85402500 1 O O21 1 0.33070000 0.21663500 0.64597500 1 O O22 1 0.16930000 0.21663500 0.14597500 1 O O23 1 0.66930000 0.78336500 0.35402500 1 O O24 1 0.59487800 0.12820900 0.83866900 1 O O25 1 0.09487800 0.87179100 0.66133100 1 O O26 1 0.40512200 0.87179100 0.16133100 1 O O27 1 0.90512200 0.12820900 0.33866900 1 O O28 1 0.98131100 0.80144900 0.21238500 1 O O29 1 0.48131100 0.19855100 0.28761500 1 O O30 1 0.01868900 0.19855100 0.78761500 1 O O31 1 0.51868900 0.80144900 0.71238500 1 O O32 1 0.72224500 0.90759700 0.53150400 1 O O33 1 0.22224500 0.09240300 0.96849600 1 O O34 1 0.27775500 0.09240300 0.46849600 1 O O35 1 0.77775500 0.90759700 0.03150400 1 O O36 1 0.01509600 0.72479000 0.45029300 1 O O37 1 0.51509600 0.27521000 0.04970700 1 O O38 1 0.98490400 0.27521000 0.54970700 1 O O39 1 0.48490400 0.72479000 0.95029300 1 O O40 1 0.72365800 0.50214000 0.66823300 1 O O41 1 0.22365800 0.49786000 0.83176700 1 O O42 1 0.27634200 0.49786000 0.33176700 1 O O43 1 0.77634200 0.50214000 0.16823300 1 " 1105866,mp-1105866,False,0.016295357291667756,-2.5342271804999994,2001,"# generated using pymatgen data_LuNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52408700 _cell_length_b 5.13520100 _cell_length_c 8.97886931 _cell_angle_alpha 55.32949237 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuNiO3 _chemical_formula_sum 'Lu4 Ni4 O12' _cell_volume 209.47983717 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.57899100 0.72656700 0.75126500 1 Lu Lu1 1 0.92100900 0.72656700 0.25126500 1 Lu Lu2 1 0.42100900 0.27343300 0.24873500 1 Lu Lu3 1 0.07899100 0.27343300 0.74873500 1 Ni Ni4 1 0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.50000000 0.00000000 1 Ni Ni6 1 0.50000000 0.00000000 0.00000000 1 Ni Ni7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.95952400 0.87100100 0.74471900 1 O O9 1 0.54047600 0.87100100 0.24471900 1 O O10 1 0.04047600 0.12899900 0.25528100 1 O O11 1 0.45952400 0.12899900 0.75528100 1 O O12 1 0.81386300 0.63945800 0.55514900 1 O O13 1 0.68613700 0.63945800 0.05514900 1 O O14 1 0.18613700 0.36054200 0.44485100 1 O O15 1 0.31386300 0.36054200 0.94485100 1 O O16 1 0.69851800 0.24346000 0.44038400 1 O O17 1 0.80148200 0.24346000 0.94038400 1 O O18 1 0.30148200 0.75654000 0.55961600 1 O O19 1 0.19851800 0.75654000 0.05961600 1 " 15999,mp-15999,False,0.0,-1.2068272510416669,2001,"# generated using pymatgen data_Li3AuS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11514333 _cell_length_b 7.11514333 _cell_length_c 7.11514333 _cell_angle_alpha 131.82139592 _cell_angle_beta 126.90603036 _cell_angle_gamma 74.49543244 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3AuS2 _chemical_formula_sum 'Li6 Au2 S4' _cell_volume 209.22315096 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.02363100 0.77363100 0.25000000 1 Li Li1 1 0.47636900 0.22636900 0.25000000 1 Li Li2 1 0.97636900 0.22636900 0.75000000 1 Li Li3 1 0.52363100 0.77363100 0.75000000 1 Li Li4 1 0.25000000 0.50000000 0.75000000 1 Li Li5 1 0.75000000 0.50000000 0.25000000 1 Au Au6 1 0.50000000 0.00000000 0.50000000 1 Au Au7 1 0.00000000 0.00000000 0.00000000 1 S S8 1 0.35847100 0.15323800 0.79476700 1 S S9 1 0.14152900 0.43629500 0.29476700 1 S S10 1 0.85847100 0.56370500 0.70523300 1 S S11 1 0.64152900 0.84676200 0.20523300 1 " 697715,mp-697715,False,0.18841967152777706,-0.06473195000000073,2001,"# generated using pymatgen data_H12AuC4N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83300800 _cell_length_b 7.83300800 _cell_length_c 5.48769300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H12AuC4N _chemical_formula_sum 'H24 Au2 C8 N2' _cell_volume 336.70297034 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.11504600 0.84213600 0.26937000 1 H H1 1 0.11504600 0.15786400 0.26937000 1 H H2 1 0.88495400 0.84213600 0.26937000 1 H H3 1 0.88495400 0.15786400 0.26937000 1 H H4 1 0.34213600 0.61504600 0.26937000 1 H H5 1 0.34213600 0.38495400 0.26937000 1 H H6 1 0.65786400 0.61504600 0.26937000 1 H H7 1 0.65786400 0.38495400 0.26937000 1 H H8 1 0.38495400 0.65786400 0.73063000 1 H H9 1 0.38495400 0.34213600 0.73063000 1 H H10 1 0.61504600 0.65786400 0.73063000 1 H H11 1 0.61504600 0.34213600 0.73063000 1 H H12 1 0.15786400 0.88495400 0.73063000 1 H H13 1 0.15786400 0.11504600 0.73063000 1 H H14 1 0.84213600 0.88495400 0.73063000 1 H H15 1 0.84213600 0.11504600 0.73063000 1 H H16 1 0.00000000 0.73059200 0.03289200 1 H H17 1 0.00000000 0.26940800 0.03289200 1 H H18 1 0.23059200 0.50000000 0.03289200 1 H H19 1 0.76940800 0.50000000 0.03289200 1 H H20 1 0.50000000 0.76940800 0.96710800 1 H H21 1 0.50000000 0.23059200 0.96710800 1 H H22 1 0.26940800 0.00000000 0.96710800 1 H H23 1 0.73059200 0.00000000 0.96710800 1 Au Au24 1 0.00000000 0.50000000 0.63674900 1 Au Au25 1 0.50000000 0.00000000 0.36325100 1 C C26 1 0.00000000 0.84188800 0.15529500 1 C C27 1 0.00000000 0.15811200 0.15529500 1 C C28 1 0.34188800 0.50000000 0.15529500 1 C C29 1 0.65811200 0.50000000 0.15529500 1 C C30 1 0.50000000 0.65811200 0.84470500 1 C C31 1 0.50000000 0.34188800 0.84470500 1 C C32 1 0.15811200 0.00000000 0.84470500 1 C C33 1 0.84188800 0.00000000 0.84470500 1 N N34 1 0.00000000 0.00000000 0.00000000 1 N N35 1 0.50000000 0.50000000 0.00000000 1 " 15998,mp-15998,False,0.0,-1.0847860675000005,2001,"# generated using pymatgen data_RbV(CuS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.66570965 _cell_length_b 9.66570965 _cell_length_c 7.48975800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.39927022 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbV(CuS2)2 _chemical_formula_sum 'Rb2 V2 Cu4 S8' _cell_volume 377.00574097 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.17565300 0.54128100 0.75000000 1 Rb Rb1 1 0.54128100 0.17565300 0.25000000 1 V V2 1 0.70941500 0.49729400 0.75000000 1 V V3 1 0.49729400 0.70941500 0.25000000 1 Cu Cu4 1 0.61881800 0.61881800 0.50000000 1 Cu Cu5 1 0.99874300 0.20684900 0.25000000 1 Cu Cu6 1 0.20684900 0.99874300 0.75000000 1 Cu Cu7 1 0.61881800 0.61881800 0.00000000 1 S S8 1 0.73162200 0.94321000 0.01044200 1 S S9 1 0.37717800 0.36323900 0.75000000 1 S S10 1 0.36323900 0.37717800 0.25000000 1 S S11 1 0.94321000 0.73162200 0.51044200 1 S S12 1 0.56782000 0.16702900 0.75000000 1 S S13 1 0.94321000 0.73162200 0.98955800 1 S S14 1 0.16702900 0.56782000 0.25000000 1 S S15 1 0.73162200 0.94321000 0.48955800 1 " 697913,mp-697913,False,0.01690589039474233,-2.2644492827192986,2001,"# generated using pymatgen data_HfP2(H3O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63638300 _cell_length_b 5.41369200 _cell_length_c 12.53117783 _cell_angle_alpha 81.07444971 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfP2(H3O5)2 _chemical_formula_sum 'Hf2 P4 H12 O20' _cell_volume 444.76009048 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.24979300 0.79940300 0.87483700 1 Hf Hf1 1 0.74979300 0.20059700 0.12516300 1 P P2 1 0.24931500 0.24014100 0.05831700 1 P P3 1 0.74931500 0.75985900 0.94168300 1 P P4 1 0.32807700 0.34743400 0.69840800 1 P P5 1 0.82807700 0.65256600 0.30159200 1 H H6 1 0.64428000 0.48893400 0.67306600 1 H H7 1 0.14428000 0.51106600 0.32693400 1 H H8 1 0.28680100 0.59621000 0.55050000 1 H H9 1 0.78680100 0.40379000 0.44950000 1 H H10 1 0.31343100 0.16681700 0.28912100 1 H H11 1 0.81343100 0.83318300 0.71087900 1 H H12 1 0.32870000 0.95218500 0.59858800 1 H H13 1 0.82870000 0.04781500 0.40141200 1 H H14 1 0.15305600 0.13288500 0.38437000 1 H H15 1 0.65305600 0.86711500 0.61563000 1 H H16 1 0.88894700 0.00875300 0.52475100 1 H H17 1 0.38894700 0.99124700 0.47524900 1 O O18 1 0.25128200 0.06040400 0.97392900 1 O O19 1 0.75128200 0.93959600 0.02607100 1 O O20 1 0.43593800 0.19476500 0.13298800 1 O O21 1 0.93593800 0.80523500 0.86701200 1 O O22 1 0.05981100 0.19591900 0.12907600 1 O O23 1 0.55981100 0.80408100 0.87092400 1 O O24 1 0.25102800 0.51250000 0.99952200 1 O O25 1 0.75102800 0.48750000 0.00047800 1 O O26 1 0.25579400 0.07923300 0.73389100 1 O O27 1 0.75579400 0.92076700 0.26610900 1 O O28 1 0.26166800 0.53753200 0.76916200 1 O O29 1 0.76166800 0.46246800 0.23083800 1 O O30 1 0.56585400 0.33058000 0.69282000 1 O O31 1 0.06585400 0.66942000 0.30718000 1 O O32 1 0.23945000 0.42258800 0.58124800 1 O O33 1 0.73945000 0.57741200 0.41875200 1 O O34 1 0.28427600 0.20892200 0.36107100 1 O O35 1 0.78427600 0.79107800 0.63892900 1 O O36 1 0.90249900 0.12570500 0.45570100 1 O O37 1 0.40249900 0.87429500 0.54429900 1 " 680170,mp-680170,False,0.0,-1.3263665885118257,2001,"# generated using pymatgen data_Cs2Ti2S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.49226786 _cell_length_b 10.49226786 _cell_length_c 10.49226766 _cell_angle_alpha 83.52448104 _cell_angle_beta 83.52448104 _cell_angle_gamma 83.52448164 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ti2S9 _chemical_formula_sum 'Cs6 Ti6 S27' _cell_volume 1134.50624512 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.65981900 0.65981900 0.65981900 1 Cs Cs1 1 0.44047200 0.78628400 0.17438000 1 Cs Cs2 1 0.78628400 0.17438000 0.44047200 1 Cs Cs3 1 0.23510900 0.23510900 0.23510900 1 Cs Cs4 1 0.17438000 0.44047200 0.78628400 1 Cs Cs5 1 0.00035100 0.00035100 0.00035100 1 Ti Ti6 1 0.86709800 0.53038000 0.16877700 1 Ti Ti7 1 0.99286700 0.73025400 0.33208400 1 Ti Ti8 1 0.53038000 0.16877700 0.86709800 1 Ti Ti9 1 0.73025400 0.33208400 0.99286700 1 Ti Ti10 1 0.33208400 0.99286700 0.73025400 1 Ti Ti11 1 0.16877700 0.86709800 0.53038000 1 S S12 1 0.91239200 0.31420800 0.11499300 1 S S13 1 0.39451200 0.89415000 0.50778900 1 S S14 1 0.82224000 0.78645400 0.19587300 1 S S15 1 0.70584600 0.51267900 0.34978200 1 S S16 1 0.78645400 0.19587300 0.82224000 1 S S17 1 0.38299300 0.77961200 0.83474000 1 S S18 1 0.17233100 0.55897000 0.32928100 1 S S19 1 0.60347200 0.15482700 0.09255900 1 S S20 1 0.32928100 0.17233100 0.55897000 1 S S21 1 0.01256100 0.70979600 0.57323300 1 S S22 1 0.70979600 0.57323300 0.01256100 1 S S23 1 0.31420800 0.11499300 0.91239200 1 S S24 1 0.51267900 0.34978200 0.70584600 1 S S25 1 0.95291900 0.88686900 0.64378500 1 S S26 1 0.11499300 0.91239200 0.31420800 1 S S27 1 0.34978200 0.70584600 0.51267900 1 S S28 1 0.64378500 0.95291900 0.88686900 1 S S29 1 0.88686900 0.64378500 0.95291900 1 S S30 1 0.15482700 0.09255900 0.60347200 1 S S31 1 0.89415000 0.50778900 0.39451200 1 S S32 1 0.77961200 0.83474000 0.38299300 1 S S33 1 0.19587300 0.82224000 0.78645400 1 S S34 1 0.50778900 0.39451200 0.89415000 1 S S35 1 0.83474000 0.38299300 0.77961200 1 S S36 1 0.57323300 0.01256100 0.70979600 1 S S37 1 0.55897000 0.32928100 0.17233100 1 S S38 1 0.09255900 0.60347200 0.15482700 1 " 697914,mp-697914,False,0.019537075131550452,-2.2244646979824565,2001,"# generated using pymatgen data_ZrP2(H3O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69722300 _cell_length_b 5.46575800 _cell_length_c 12.54046274 _cell_angle_alpha 80.58751974 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrP2(H3O5)2 _chemical_formula_sum 'Zr2 P4 H12 O20' _cell_volume 452.86828413 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.24720700 0.80239100 0.87325600 1 Zr Zr1 1 0.74720700 0.19760900 0.12674400 1 P P2 1 0.24695000 0.24140200 0.05856300 1 P P3 1 0.74695000 0.75859800 0.94143700 1 P P4 1 0.32494900 0.35417100 0.69515000 1 P P5 1 0.82494900 0.64582900 0.30485000 1 H H6 1 0.64023400 0.49797000 0.67547000 1 H H7 1 0.14023400 0.50203000 0.32453000 1 H H8 1 0.28086000 0.60235800 0.54727100 1 H H9 1 0.78086000 0.39764200 0.45272900 1 H H10 1 0.30814600 0.15438800 0.29731900 1 H H11 1 0.80814600 0.84561200 0.70268100 1 H H12 1 0.34556000 0.95208800 0.60060600 1 H H13 1 0.84556000 0.04791200 0.39939400 1 H H14 1 0.16037200 0.14429900 0.39855400 1 H H15 1 0.66037200 0.85570100 0.60144600 1 H H16 1 0.90570900 0.99888700 0.52312900 1 H H17 1 0.40570900 0.00111300 0.47687100 1 O O18 1 0.24918400 0.06717400 0.97308900 1 O O19 1 0.74918400 0.93282600 0.02691100 1 O O20 1 0.43168000 0.19265500 0.13348500 1 O O21 1 0.93168000 0.80734500 0.86651500 1 O O22 1 0.05985400 0.19486800 0.12986800 1 O O23 1 0.55985400 0.80513200 0.87013200 1 O O24 1 0.24897600 0.51256600 0.99975100 1 O O25 1 0.74897600 0.48743400 0.00024900 1 O O26 1 0.25584800 0.08592900 0.72924400 1 O O27 1 0.75584800 0.91407100 0.27075600 1 O O28 1 0.25712500 0.54000400 0.76588300 1 O O29 1 0.75712500 0.45999600 0.23411700 1 O O30 1 0.56056800 0.34126000 0.69106900 1 O O31 1 0.06056800 0.65874000 0.30893100 1 O O32 1 0.23493000 0.43135300 0.57820000 1 O O33 1 0.73493000 0.56864700 0.42180000 1 O O34 1 0.28643300 0.21702300 0.36529400 1 O O35 1 0.78643300 0.78297700 0.63470600 1 O O36 1 0.91641700 0.12114600 0.45570400 1 O O37 1 0.41641700 0.87885400 0.54429600 1 " 16531,mp-16531,False,0.02221329333333344,-2.049758880069445,2001,"# generated using pymatgen data_BaLa2FeS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.81711954 _cell_length_b 8.81711954 _cell_length_c 8.81711954 _cell_angle_alpha 125.95357441 _cell_angle_beta 125.95357441 _cell_angle_gamma 79.96445718 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2FeS5 _chemical_formula_sum 'Ba2 La4 Fe2 S10' _cell_volume 433.70154191 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 La La2 1 0.83714800 0.66285200 0.50000000 1 La La3 1 0.66285200 0.16285200 0.82570400 1 La La4 1 0.33714800 0.83714800 0.17429600 1 La La5 1 0.16285200 0.33714800 0.50000000 1 Fe Fe6 1 0.25000000 0.75000000 0.50000000 1 Fe Fe7 1 0.75000000 0.25000000 0.50000000 1 S S8 1 0.98917100 0.48917100 0.20393500 1 S S9 1 0.71476300 0.21476300 0.20393500 1 S S10 1 0.01082900 0.51082900 0.79606500 1 S S11 1 0.51082900 0.71476300 0.50000000 1 S S12 1 0.21476300 0.01082900 0.50000000 1 S S13 1 0.48917100 0.28523700 0.50000000 1 S S14 1 0.78523700 0.98917100 0.50000000 1 S S15 1 0.28523700 0.78523700 0.79606500 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.50000000 0.50000000 0.00000000 1 " 16532,mp-16532,False,0.0925581388888892,-1.8872474367361116,2001,"# generated using pymatgen data_BaCe2FeS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68659492 _cell_length_b 8.68659492 _cell_length_c 8.68659492 _cell_angle_alpha 126.57918051 _cell_angle_beta 126.57918051 _cell_angle_gamma 78.93828446 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCe2FeS5 _chemical_formula_sum 'Ba2 Ce4 Fe2 S10' _cell_volume 408.91281568 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 Ce Ce2 1 0.83918600 0.66081400 0.50000000 1 Ce Ce3 1 0.66081400 0.16081400 0.82162700 1 Ce Ce4 1 0.33918600 0.83918600 0.17837300 1 Ce Ce5 1 0.16081400 0.33918600 0.50000000 1 Fe Fe6 1 0.25000000 0.75000000 0.50000000 1 Fe Fe7 1 0.75000000 0.25000000 0.50000000 1 S S8 1 0.98547300 0.48547300 0.20106600 1 S S9 1 0.71559300 0.21559300 0.20106600 1 S S10 1 0.01452700 0.51452700 0.79893400 1 S S11 1 0.51452700 0.71559300 0.50000000 1 S S12 1 0.21559300 0.01452700 0.50000000 1 S S13 1 0.48547300 0.28440700 0.50000000 1 S S14 1 0.78440700 0.98547300 0.50000000 1 S S15 1 0.28440700 0.78440700 0.79893400 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.50000000 0.50000000 0.00000000 1 " 16533,mp-16533,False,0.05200144444444543,-1.964602461736111,2001,"# generated using pymatgen data_BaNd2FeS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76646811 _cell_length_b 8.76646811 _cell_length_c 8.76646811 _cell_angle_alpha 126.45383576 _cell_angle_beta 126.45383576 _cell_angle_gamma 79.14350256 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNd2FeS5 _chemical_formula_sum 'Ba2 Nd4 Fe2 S10' _cell_volume 421.50236410 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Nd Nd2 1 0.33809200 0.16190800 0.50000000 1 Nd Nd3 1 0.16190800 0.66190800 0.82381600 1 Nd Nd4 1 0.83809200 0.33809200 0.17618400 1 Nd Nd5 1 0.66190800 0.83809200 0.50000000 1 Fe Fe6 1 0.75000000 0.25000000 0.50000000 1 Fe Fe7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.48766200 0.98766200 0.20457900 1 S S9 1 0.21691600 0.71691600 0.20457900 1 S S10 1 0.51233800 0.01233800 0.79542100 1 S S11 1 0.01233800 0.21691600 0.50000000 1 S S12 1 0.71691600 0.51233800 0.50000000 1 S S13 1 0.98766200 0.78308400 0.50000000 1 S S14 1 0.28308400 0.48766200 0.50000000 1 S S15 1 0.78308400 0.28308400 0.79542100 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 16534,mp-16534,False,0.07187121916666683,-1.9619041672916668,2001,"# generated using pymatgen data_BaSm2FeS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.72053886 _cell_length_b 8.72053886 _cell_length_c 8.72053886 _cell_angle_alpha 126.71675485 _cell_angle_beta 126.71675485 _cell_angle_gamma 78.71326173 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSm2FeS5 _chemical_formula_sum 'Ba2 Sm4 Fe2 S10' _cell_volume 412.41768699 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Sm Sm2 1 0.33813000 0.16187000 0.50000000 1 Sm Sm3 1 0.16187000 0.66187000 0.82374000 1 Sm Sm4 1 0.83813000 0.33813000 0.17626000 1 Sm Sm5 1 0.66187000 0.83813000 0.50000000 1 Fe Fe6 1 0.75000000 0.25000000 0.50000000 1 Fe Fe7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.48624000 0.98624000 0.20473500 1 S S9 1 0.21849500 0.71849500 0.20473500 1 S S10 1 0.51376000 0.01376000 0.79526500 1 S S11 1 0.01376000 0.21849500 0.50000000 1 S S12 1 0.71849500 0.51376000 0.50000000 1 S S13 1 0.98624000 0.78150500 0.50000000 1 S S14 1 0.28150500 0.48624000 0.50000000 1 S S15 1 0.78150500 0.28150500 0.79526500 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 16538,mp-16538,False,0.006872169890336011,-3.190956065921054,2001,"# generated using pymatgen data_Ba5Gd8Zn4O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.35178530 _cell_length_b 10.35178530 _cell_length_c 10.35178530 _cell_angle_alpha 94.52569342 _cell_angle_beta 94.52569342 _cell_angle_gamma 147.37186358 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Gd8Zn4O21 _chemical_formula_sum 'Ba5 Gd8 Zn4 O21' _cell_volume 574.03060807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.53338900 0.86155100 0.39493900 1 Ba Ba1 1 0.86155100 0.46661100 0.32816200 1 Ba Ba2 1 0.13844900 0.53338900 0.67183800 1 Ba Ba3 1 0.46661100 0.13844900 0.60506100 1 Ba Ba4 1 0.00000000 0.00000000 0.00000000 1 Gd Gd5 1 0.41095800 0.64266300 0.05362100 1 Gd Gd6 1 0.64266300 0.58904200 0.23170500 1 Gd Gd7 1 0.35733700 0.41095800 0.76829500 1 Gd Gd8 1 0.58904200 0.35733700 0.94637900 1 Gd Gd9 1 0.24739500 0.83281100 0.08020600 1 Gd Gd10 1 0.83281100 0.75260500 0.58541600 1 Gd Gd11 1 0.16718900 0.24739500 0.41458400 1 Gd Gd12 1 0.75260500 0.16718900 0.91979400 1 Zn Zn13 1 0.04095500 0.74760700 0.78856100 1 Zn Zn14 1 0.74760700 0.95904500 0.70665200 1 Zn Zn15 1 0.25239300 0.04095500 0.29334800 1 Zn Zn16 1 0.95904500 0.25239300 0.21143900 1 O O17 1 0.90147600 0.49509000 0.88863100 1 O O18 1 0.49509000 0.60646000 0.59361400 1 O O19 1 0.01284600 0.90147600 0.40638600 1 O O20 1 0.60646000 0.01284600 0.11136900 1 O O21 1 0.09852400 0.50491000 0.11136900 1 O O22 1 0.50491000 0.39354000 0.40638600 1 O O23 1 0.98715400 0.09852400 0.59361400 1 O O24 1 0.39354000 0.98715400 0.88863100 1 O O25 1 0.06990000 0.29527400 0.86835900 1 O O26 1 0.29527400 0.42691600 0.22537500 1 O O27 1 0.20154100 0.06990000 0.77462500 1 O O28 1 0.42691600 0.20154100 0.13164100 1 O O29 1 0.93010000 0.70472600 0.13164100 1 O O30 1 0.70472600 0.57308400 0.77462500 1 O O31 1 0.79845900 0.93010000 0.22537500 1 O O32 1 0.57308400 0.79845900 0.86835900 1 O O33 1 0.62649100 0.03460200 0.66109300 1 O O34 1 0.50000000 0.50000000 0.00000000 1 O O35 1 0.37350900 0.96539800 0.33890700 1 O O36 1 0.96539800 0.62649100 0.59188900 1 O O37 1 0.03460200 0.37350900 0.40811100 1 " 697962,mp-697962,False,0.013503943076916158,-0.47409293256410184,2001,"# generated using pymatgen data_Eu6Mg7H26 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31412465 _cell_length_b 9.31412465 _cell_length_c 11.35541384 _cell_angle_alpha 53.89841334 _cell_angle_beta 53.89841334 _cell_angle_gamma 34.56647690 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu6Mg7H26 _chemical_formula_sum 'Eu6 Mg7 H26' _cell_volume 439.81144964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.64649800 0.64649800 0.08919300 1 Eu Eu1 1 0.35350200 0.35350200 0.91080700 1 Eu Eu2 1 0.34019200 0.34019200 0.40264000 1 Eu Eu3 1 0.65980800 0.65980800 0.59736000 1 Eu Eu4 1 0.14816100 0.14816100 0.34654000 1 Eu Eu5 1 0.85183900 0.85183900 0.65346000 1 Mg Mg6 1 0.77740600 0.77740600 0.21175300 1 Mg Mg7 1 0.22259400 0.22259400 0.78824700 1 Mg Mg8 1 0.01596300 0.01596300 0.72029600 1 Mg Mg9 1 0.98403700 0.98403700 0.27970400 1 Mg Mg10 1 0.74444000 0.25556000 0.00000000 1 Mg Mg11 1 0.25556000 0.74444000 0.00000000 1 Mg Mg12 1 0.50000000 0.50000000 0.50000000 1 H H13 1 0.50603700 0.99795800 0.12048900 1 H H14 1 0.00204200 0.49396300 0.87951100 1 H H15 1 0.49396300 0.00204200 0.87951100 1 H H16 1 0.99795800 0.50603700 0.12048900 1 H H17 1 0.01360000 0.49196900 0.64019300 1 H H18 1 0.50803100 0.98640000 0.35980700 1 H H19 1 0.98640000 0.50803100 0.35980700 1 H H20 1 0.49196900 0.01360000 0.64019300 1 H H21 1 0.79156200 0.27958900 0.57353700 1 H H22 1 0.72041100 0.20843800 0.42646300 1 H H23 1 0.20843800 0.72041100 0.42646300 1 H H24 1 0.27958900 0.79156200 0.57353700 1 H H25 1 0.72875600 0.29407400 0.81990300 1 H H26 1 0.70592600 0.27124400 0.18009700 1 H H27 1 0.27124400 0.70592600 0.18009700 1 H H28 1 0.29407400 0.72875600 0.81990300 1 H H29 1 0.88232700 0.88232700 0.82942600 1 H H30 1 0.11767300 0.11767300 0.17057400 1 H H31 1 0.15404600 0.15404600 0.58145900 1 H H32 1 0.84595400 0.84595400 0.41854100 1 H H33 1 0.40265900 0.40265900 0.08256000 1 H H34 1 0.59734100 0.59734100 0.91744000 1 H H35 1 0.91148100 0.91148100 0.07113500 1 H H36 1 0.08851900 0.08851900 0.92886500 1 H H37 1 0.62794100 0.62794100 0.32128400 1 H H38 1 0.37205900 0.37205900 0.67871600 1 " 16543,mp-16543,False,0.0,-1.085307164691092,2001,"# generated using pymatgen data_Cs3Cu5O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65222200 _cell_length_b 10.43187600 _cell_length_c 14.90737965 _cell_angle_alpha 73.76047398 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Cu5O4 _chemical_formula_sum 'Cs12 Cu20 O16' _cell_volume 1142.53156603 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.09099100 0.32213100 0.10845500 1 Cs Cs1 1 0.59099100 0.67786900 0.39154500 1 Cs Cs2 1 0.90900900 0.67786900 0.89154500 1 Cs Cs3 1 0.40900900 0.32213100 0.60845500 1 Cs Cs4 1 0.70103600 0.27688900 0.91724400 1 Cs Cs5 1 0.20103600 0.72311100 0.58275600 1 Cs Cs6 1 0.29896400 0.72311100 0.08275600 1 Cs Cs7 1 0.79896400 0.27688900 0.41724400 1 Cs Cs8 1 0.17238500 0.10316200 0.90591700 1 Cs Cs9 1 0.67238500 0.89683800 0.59408300 1 Cs Cs10 1 0.82761500 0.89683800 0.09408300 1 Cs Cs11 1 0.32761500 0.10316200 0.40591700 1 Cu Cu12 1 0.07930600 0.06620000 0.62852200 1 Cu Cu13 1 0.04346600 0.42932700 0.76793100 1 Cu Cu14 1 0.95653400 0.57067300 0.23206900 1 Cu Cu15 1 0.45653400 0.42932700 0.26793100 1 Cu Cu16 1 0.67452400 0.06378100 0.25997200 1 Cu Cu17 1 0.17452400 0.93621900 0.24002800 1 Cu Cu18 1 0.32547600 0.93621900 0.74002800 1 Cu Cu19 1 0.82547600 0.06378100 0.75997200 1 Cu Cu20 1 0.79354500 0.52937000 0.62733900 1 Cu Cu21 1 0.29354500 0.47063000 0.87266100 1 Cu Cu22 1 0.20645500 0.47063000 0.37266100 1 Cu Cu23 1 0.70645500 0.52937000 0.12733900 1 Cu Cu24 1 0.93599800 0.29434700 0.64361100 1 Cu Cu25 1 0.43599800 0.70565300 0.85638900 1 Cu Cu26 1 0.06400200 0.70565300 0.35638900 1 Cu Cu27 1 0.56400200 0.29434700 0.14361100 1 Cu Cu28 1 0.92069400 0.93380000 0.37147800 1 Cu Cu29 1 0.42069400 0.06620000 0.12852200 1 Cu Cu30 1 0.54346600 0.57067300 0.73206900 1 Cu Cu31 1 0.57930600 0.93380000 0.87147800 1 O O32 1 0.42582800 0.39834600 0.39412100 1 O O33 1 0.92582800 0.60165400 0.10587900 1 O O34 1 0.57417200 0.60165400 0.60587900 1 O O35 1 0.07417200 0.39834600 0.89412100 1 O O36 1 0.29747100 0.00417200 0.61407400 1 O O37 1 0.79747100 0.99582800 0.88592600 1 O O38 1 0.70252900 0.99582800 0.38592600 1 O O39 1 0.20252900 0.00417200 0.11407400 1 O O40 1 0.85371800 0.13291500 0.63135200 1 O O41 1 0.35371800 0.86708500 0.86864800 1 O O42 1 0.14628200 0.86708500 0.36864800 1 O O43 1 0.64628200 0.13291500 0.13135200 1 O O44 1 0.52001300 0.53849500 0.85972500 1 O O45 1 0.02001300 0.46150500 0.64027500 1 O O46 1 0.47998700 0.46150500 0.14027500 1 O O47 1 0.97998700 0.53849500 0.35972500 1 " 16544,mp-16544,False,0.0,-0.4513237911764709,2001,"# generated using pymatgen data_Mg4As6Ir7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09068345 _cell_length_b 7.09068345 _cell_length_c 7.09068345 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg4As6Ir7 _chemical_formula_sum 'Mg4 As6 Ir7' _cell_volume 274.43683518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.50000000 1 Mg Mg1 1 0.50000000 0.00000000 0.00000000 1 Mg Mg2 1 0.00000000 0.50000000 0.00000000 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.68633200 0.68633200 0.00000000 1 As As5 1 0.31366800 0.31366800 0.00000000 1 As As6 1 0.00000000 0.68633200 0.68633200 1 As As7 1 0.00000000 0.31366800 0.31366800 1 As As8 1 0.68633200 0.00000000 0.68633200 1 As As9 1 0.31366800 0.00000000 0.31366800 1 Ir Ir10 1 0.00000000 0.00000000 0.00000000 1 Ir Ir11 1 0.25000000 0.50000000 0.75000000 1 Ir Ir12 1 0.75000000 0.25000000 0.50000000 1 Ir Ir13 1 0.50000000 0.25000000 0.75000000 1 Ir Ir14 1 0.50000000 0.75000000 0.25000000 1 Ir Ir15 1 0.75000000 0.50000000 0.25000000 1 Ir Ir16 1 0.25000000 0.75000000 0.50000000 1 " 697922,mp-697922,False,0.43705051268519934,-1.3927673925000004,2001,"# generated using pymatgen data_ScH8(NF2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51927400 _cell_length_b 6.52146400 _cell_length_c 11.47812756 _cell_angle_alpha 55.86524551 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH8(NF2)3 _chemical_formula_sum 'Sc2 H16 N6 F12' _cell_volume 403.92328442 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.00000000 0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.42517100 0.89196200 0.16316900 1 H H3 1 0.07482900 0.89196200 0.66316900 1 H H4 1 0.57482900 0.10803800 0.83683100 1 H H5 1 0.92517100 0.10803800 0.33683100 1 H H6 1 0.47047900 0.74870300 0.33720000 1 H H7 1 0.02952100 0.74870300 0.83720000 1 H H8 1 0.52952100 0.25129700 0.66280000 1 H H9 1 0.97047900 0.25129700 0.16280000 1 H H10 1 0.66638800 0.78533200 0.22854900 1 H H11 1 0.83361200 0.78533200 0.72854900 1 H H12 1 0.33361200 0.21466800 0.77145100 1 H H13 1 0.16638800 0.21466800 0.27145100 1 H H14 1 0.47922600 0.58200700 0.26510800 1 H H15 1 0.02077400 0.58200700 0.76510800 1 H H16 1 0.52077400 0.41799300 0.73489200 1 H H17 1 0.97922600 0.41799300 0.23489200 1 N N18 1 0.00000000 0.50000000 0.50000000 1 N N19 1 0.50000000 0.50000000 0.00000000 1 N N20 1 0.51059800 0.75281200 0.24876200 1 N N21 1 0.98940200 0.75281200 0.74876200 1 N N22 1 0.48940200 0.24718800 0.75123800 1 N N23 1 0.01059800 0.24718800 0.25123800 1 F F24 1 0.76458800 0.89878900 0.45287800 1 F F25 1 0.73541200 0.89878900 0.95287800 1 F F26 1 0.23541200 0.10121100 0.54712200 1 F F27 1 0.26458800 0.10121100 0.04712200 1 F F28 1 0.45413500 0.28065900 0.29403700 1 F F29 1 0.04586500 0.28065900 0.79403700 1 F F30 1 0.54586500 0.71934100 0.70596300 1 F F31 1 0.95413500 0.71934100 0.20596300 1 F F32 1 0.34545400 0.76514500 0.46723200 1 F F33 1 0.15454600 0.76514500 0.96723200 1 F F34 1 0.65454600 0.23485500 0.53276800 1 F F35 1 0.84545400 0.23485500 0.03276800 1 " 16454,mp-16454,False,0.0010907687896812845,-2.063340110625,2001,"# generated using pymatgen data_BaPr2ZnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.88369336 _cell_length_b 8.88369336 _cell_length_c 8.88369336 _cell_angle_alpha 126.76300053 _cell_angle_beta 126.76300053 _cell_angle_gamma 78.63767120 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPr2ZnS5 _chemical_formula_sum 'Ba2 Pr4 Zn2 S10' _cell_volume 435.53564720 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Pr Pr2 1 0.33776700 0.16223300 0.50000000 1 Pr Pr3 1 0.16223300 0.66223300 0.82446600 1 Pr Pr4 1 0.83776700 0.33776700 0.17553400 1 Pr Pr5 1 0.66223300 0.83776700 0.50000000 1 Zn Zn6 1 0.75000000 0.25000000 0.50000000 1 Zn Zn7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.48550400 0.98550400 0.20264700 1 S S9 1 0.21714300 0.71714300 0.20264700 1 S S10 1 0.51449600 0.01449600 0.79735300 1 S S11 1 0.01449600 0.21714300 0.50000000 1 S S12 1 0.71714300 0.51449600 0.50000000 1 S S13 1 0.98550400 0.78285700 0.50000000 1 S S14 1 0.28285700 0.48550400 0.50000000 1 S S15 1 0.78285700 0.28285700 0.79735300 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 16453,mp-16453,False,0.0032036643452357794,-2.046085697847222,2001,"# generated using pymatgen data_BaCe2ZnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84148660 _cell_length_b 8.84148660 _cell_length_c 8.84148660 _cell_angle_alpha 127.13632429 _cell_angle_beta 127.13632429 _cell_angle_gamma 78.02838760 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCe2ZnS5 _chemical_formula_sum 'Ba2 Ce4 Zn2 S10' _cell_volume 425.62838521 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Ce Ce2 1 0.34082400 0.15917600 0.50000000 1 Ce Ce3 1 0.15917600 0.65917600 0.81835100 1 Ce Ce4 1 0.84082400 0.34082400 0.18164900 1 Ce Ce5 1 0.65917600 0.84082400 0.50000000 1 Zn Zn6 1 0.75000000 0.25000000 0.50000000 1 Zn Zn7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.48329000 0.98329000 0.19916800 1 S S9 1 0.21587800 0.71587800 0.19916800 1 S S10 1 0.51671000 0.01671000 0.80083200 1 S S11 1 0.01671000 0.21587800 0.50000000 1 S S12 1 0.71587800 0.51671000 0.50000000 1 S S13 1 0.98329000 0.78412200 0.50000000 1 S S14 1 0.28412200 0.48329000 0.50000000 1 S S15 1 0.78412200 0.28412200 0.80083200 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 680246,mp-680246,False,0.0,-1.4627107635940069,2001,"# generated using pymatgen data_Cs4Zr3S14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.05130754 _cell_length_b 12.05130754 _cell_length_c 14.34543353 _cell_angle_alpha 68.77559768 _cell_angle_beta 68.77559768 _cell_angle_gamma 42.37303638 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Zr3S14 _chemical_formula_sum 'Cs8 Zr6 S28' _cell_volume 1293.98922123 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.47630800 0.11287000 0.61174700 1 Cs Cs1 1 0.17684900 0.70071300 0.64375100 1 Cs Cs2 1 0.88713000 0.52369200 0.88825300 1 Cs Cs3 1 0.29928700 0.82315100 0.85624900 1 Cs Cs4 1 0.52369200 0.88713000 0.38825300 1 Cs Cs5 1 0.82315100 0.29928700 0.35624900 1 Cs Cs6 1 0.11287000 0.47630800 0.11174700 1 Cs Cs7 1 0.70071300 0.17684900 0.14375100 1 Zr Zr8 1 0.58032800 0.08390000 0.91420800 1 Zr Zr9 1 0.26291500 0.73708500 0.25000000 1 Zr Zr10 1 0.08390000 0.58032800 0.41420800 1 Zr Zr11 1 0.91610000 0.41967200 0.58579200 1 Zr Zr12 1 0.41967200 0.91610000 0.08579200 1 Zr Zr13 1 0.73708500 0.26291500 0.75000000 1 S S14 1 0.73673400 0.07149100 0.71082000 1 S S15 1 0.56187200 0.60848200 0.13126900 1 S S16 1 0.01682600 0.84491700 0.41217100 1 S S17 1 0.29784300 0.61836300 0.11251000 1 S S18 1 0.84491700 0.01682600 0.91217100 1 S S19 1 0.43812800 0.39151800 0.86873100 1 S S20 1 0.65239600 0.68140000 0.66418200 1 S S21 1 0.31860000 0.34760400 0.83581800 1 S S22 1 0.50534600 0.93774900 0.90118300 1 S S23 1 0.60848200 0.56187200 0.63126900 1 S S24 1 0.10156200 0.18189100 0.11043100 1 S S25 1 0.49465400 0.06225100 0.09881700 1 S S26 1 0.98317400 0.15508300 0.58782900 1 S S27 1 0.92850900 0.26326600 0.78918000 1 S S28 1 0.70215700 0.38163700 0.88749000 1 S S29 1 0.18189100 0.10156200 0.61043100 1 S S30 1 0.93775000 0.50534600 0.40118300 1 S S31 1 0.68140000 0.65239600 0.16418200 1 S S32 1 0.38163700 0.70215700 0.38749000 1 S S33 1 0.81810900 0.89843800 0.38956900 1 S S34 1 0.39151800 0.43812800 0.36873100 1 S S35 1 0.61836300 0.29784300 0.61251000 1 S S36 1 0.06225000 0.49465400 0.59881700 1 S S37 1 0.15508300 0.98317400 0.08782900 1 S S38 1 0.07149100 0.73673400 0.21082000 1 S S39 1 0.34760400 0.31860000 0.33581800 1 S S40 1 0.26326600 0.92850900 0.28918000 1 S S41 1 0.89843800 0.81810900 0.88956900 1 " 680539,mp-680539,False,0.0,-0.33078192492307706,2001,"# generated using pymatgen data_K11(In2Bi3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.28648200 _cell_length_b 13.56656498 _cell_length_c 13.95565621 _cell_angle_alpha 76.85055240 _cell_angle_beta 63.95105446 _cell_angle_gamma 76.24301325 _symmetry_Int_Tables_number 1 _chemical_formula_structural K11(In2Bi3)3 _chemical_formula_sum 'K22 In12 Bi18' _cell_volume 2009.66650138 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.45078900 0.25446500 0.70938800 1 K K1 1 0.54921100 0.74553500 0.29061200 1 K K2 1 0.70057200 0.69160700 0.51391200 1 K K3 1 0.20340500 0.45604500 0.19349000 1 K K4 1 0.79659500 0.54395500 0.80651000 1 K K5 1 0.93916000 0.01135900 0.38154500 1 K K6 1 0.94085700 0.28475800 0.22087600 1 K K7 1 0.95770000 0.25634300 0.71407000 1 K K8 1 0.60992600 0.99020300 0.07236200 1 K K9 1 0.39007400 0.00979700 0.92763800 1 K K10 1 0.59387300 0.97859400 0.59104700 1 K K11 1 0.29942800 0.30839300 0.48608800 1 K K12 1 0.37595900 0.54684000 0.80936600 1 K K13 1 0.41016300 0.71894600 0.07055600 1 K K14 1 0.06084000 0.98864100 0.61845500 1 K K15 1 0.62404100 0.45316000 0.19063400 1 K K16 1 0.05914300 0.71524200 0.77912400 1 K K17 1 0.40612700 0.02140600 0.40895300 1 K K18 1 0.00000000 0.50000000 0.00000000 1 K K19 1 0.58983700 0.28105400 0.92944400 1 K K20 1 0.04230000 0.74365700 0.28593000 1 K K21 1 0.00000000 0.00000000 0.00000000 1 In In22 1 0.70731100 0.14474100 0.20490200 1 In In23 1 0.12212800 0.24265500 0.88819300 1 In In24 1 0.29268900 0.85525900 0.79509800 1 In In25 1 0.62819800 0.44738200 0.45999300 1 In In26 1 0.20858900 0.78557000 0.45255500 1 In In27 1 0.79141100 0.21443000 0.54744500 1 In In28 1 0.06619900 0.55064400 0.53783100 1 In In29 1 0.26392300 0.15278500 0.20691900 1 In In30 1 0.73607700 0.84721500 0.79308100 1 In In31 1 0.37180200 0.55261800 0.54000700 1 In In32 1 0.87787200 0.75734500 0.11180700 1 In In33 1 0.93380100 0.44935600 0.46216900 1 Bi Bi34 1 0.63498900 0.22951200 0.41991700 1 Bi Bi35 1 0.15459300 0.72158400 0.00065700 1 Bi Bi36 1 0.45643000 0.25258800 0.21410500 1 Bi Bi37 1 0.27348000 0.92750000 0.23782900 1 Bi Bi38 1 0.69306300 0.41039200 0.65469400 1 Bi Bi39 1 0.26634300 0.28370400 0.99766600 1 Bi Bi40 1 0.30693700 0.58960800 0.34530600 1 Bi Bi41 1 0.36501100 0.77048800 0.58008300 1 Bi Bi42 1 0.06667000 0.22910000 0.42497700 1 Bi Bi43 1 0.15672500 0.44926200 0.72094200 1 Bi Bi44 1 0.72652000 0.07250000 0.76217100 1 Bi Bi45 1 0.84327500 0.55073800 0.27905800 1 Bi Bi46 1 0.93333000 0.77090000 0.57502300 1 Bi Bi47 1 0.75806500 0.91797400 0.27288700 1 Bi Bi48 1 0.54357000 0.74741200 0.78589500 1 Bi Bi49 1 0.24193500 0.08202600 0.72711300 1 Bi Bi50 1 0.84540700 0.27841600 0.99934300 1 Bi Bi51 1 0.73365700 0.71629600 0.00233400 1 " 16190,mp-16190,False,0.0,-0.4954806219999999,2001,"# generated using pymatgen data_Lu4Zn5Ge6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.41885527 _cell_length_b 9.41885527 _cell_length_c 15.13830200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.15080332 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu4Zn5Ge6 _chemical_formula_sum 'Lu8 Zn10 Ge12' _cell_volume 585.54985465 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.03243400 0.96756600 0.73644200 1 Lu Lu1 1 0.96756600 0.03243400 0.23644200 1 Lu Lu2 1 0.83347700 0.16652300 0.69718200 1 Lu Lu3 1 0.16652300 0.83347700 0.19718200 1 Lu Lu4 1 0.17451700 0.82548300 0.55664600 1 Lu Lu5 1 0.82548300 0.17451700 0.05664600 1 Lu Lu6 1 0.98204100 0.01795900 0.50158400 1 Lu Lu7 1 0.01795900 0.98204100 0.00158400 1 Zn Zn8 1 0.56538500 0.43461500 0.31398900 1 Zn Zn9 1 0.43461500 0.56538500 0.81398900 1 Zn Zn10 1 0.84895400 0.15104600 0.37353100 1 Zn Zn11 1 0.15104600 0.84895400 0.87353100 1 Zn Zn12 1 0.34891600 0.65108400 0.51908200 1 Zn Zn13 1 0.65108400 0.34891600 0.01908200 1 Zn Zn14 1 0.69890100 0.30109900 0.37651000 1 Zn Zn15 1 0.30109900 0.69890100 0.87651000 1 Zn Zn16 1 0.65539600 0.34460400 0.72685500 1 Zn Zn17 1 0.34460400 0.65539600 0.22685500 1 Ge Ge18 1 0.22959900 0.77040100 0.73365200 1 Ge Ge19 1 0.56962900 0.43037100 0.59109100 1 Ge Ge20 1 0.22455400 0.77544600 0.01624100 1 Ge Ge21 1 0.77544600 0.22455400 0.51624100 1 Ge Ge22 1 0.56038100 0.43961900 0.14581500 1 Ge Ge23 1 0.43961900 0.56038100 0.64581500 1 Ge Ge24 1 0.56563200 0.43436800 0.87162900 1 Ge Ge25 1 0.43436800 0.56563200 0.37162900 1 Ge Ge26 1 0.88827500 0.11172500 0.88427000 1 Ge Ge27 1 0.11172500 0.88827500 0.38427000 1 Ge Ge28 1 0.43037100 0.56962900 0.09109100 1 Ge Ge29 1 0.77040100 0.22959900 0.23365200 1 " 16189,mp-16189,False,0.0,-0.5221419817777776,2001,"# generated using pymatgen data_Tm4Zn5Ge6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.45387183 _cell_length_b 9.45387183 _cell_length_c 15.20613900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.15289390 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm4Zn5Ge6 _chemical_formula_sum 'Tm8 Zn10 Ge12' _cell_volume 592.51061097 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.03247400 0.96752600 0.73642800 1 Tm Tm1 1 0.96752600 0.03247400 0.23642800 1 Tm Tm2 1 0.83305800 0.16694200 0.69678900 1 Tm Tm3 1 0.16694200 0.83305800 0.19678900 1 Tm Tm4 1 0.17484400 0.82515600 0.55600700 1 Tm Tm5 1 0.82515600 0.17484400 0.05600700 1 Tm Tm6 1 0.98138500 0.01861500 0.50116200 1 Tm Tm7 1 0.01861500 0.98138500 0.00116200 1 Zn Zn8 1 0.56561800 0.43438200 0.31375700 1 Zn Zn9 1 0.43438200 0.56561800 0.81375700 1 Zn Zn10 1 0.84906600 0.15093400 0.37314900 1 Zn Zn11 1 0.15093400 0.84906600 0.87314900 1 Zn Zn12 1 0.34910200 0.65089800 0.51899700 1 Zn Zn13 1 0.65089800 0.34910200 0.01899700 1 Zn Zn14 1 0.69896000 0.30104000 0.37609200 1 Zn Zn15 1 0.30104000 0.69896000 0.87609200 1 Zn Zn16 1 0.65536600 0.34463400 0.72599700 1 Zn Zn17 1 0.34463400 0.65536600 0.22599700 1 Ge Ge18 1 0.22881200 0.77118800 0.73401500 1 Ge Ge19 1 0.56936500 0.43063500 0.59108600 1 Ge Ge20 1 0.22377600 0.77622400 0.01508400 1 Ge Ge21 1 0.77622400 0.22377600 0.51508400 1 Ge Ge22 1 0.56025900 0.43974100 0.14553100 1 Ge Ge23 1 0.43974100 0.56025900 0.64553100 1 Ge Ge24 1 0.56591800 0.43408200 0.87098600 1 Ge Ge25 1 0.43408200 0.56591800 0.37098600 1 Ge Ge26 1 0.88841100 0.11158900 0.88357900 1 Ge Ge27 1 0.11158900 0.88841100 0.38357900 1 Ge Ge28 1 0.43063500 0.56936500 0.09108600 1 Ge Ge29 1 0.77118800 0.22881200 0.23401500 1 " 16184,mp-16184,False,0.0,-0.8198785858854168,2001,"# generated using pymatgen data_Rb2B2Se7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01827741 _cell_length_b 9.01827741 _cell_length_c 13.06497539 _cell_angle_alpha 59.92911791 _cell_angle_beta 59.92911791 _cell_angle_gamma 49.30028155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2B2Se7 _chemical_formula_sum 'Rb4 B4 Se14' _cell_volume 672.08757198 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.11870200 0.67336300 0.52360600 1 Rb Rb1 1 0.32663700 0.88129800 0.97639400 1 Rb Rb2 1 0.88129800 0.32663700 0.47639400 1 Rb Rb3 1 0.67336300 0.11870200 0.02360600 1 B B4 1 0.61496900 0.15380300 0.34910900 1 B B5 1 0.84619700 0.38503100 0.15089100 1 B B6 1 0.38503100 0.84619700 0.65089100 1 B B7 1 0.15380300 0.61496900 0.84910900 1 Se Se8 1 0.16744600 0.56948700 0.01546700 1 Se Se9 1 0.43051300 0.83255500 0.48453300 1 Se Se10 1 0.83255500 0.43051300 0.98453300 1 Se Se11 1 0.56948700 0.16744500 0.51546700 1 Se Se12 1 0.14664500 0.40186600 0.83637800 1 Se Se13 1 0.59813400 0.85335500 0.66362200 1 Se Se14 1 0.85335500 0.59813400 0.16362200 1 Se Se15 1 0.40186600 0.14664500 0.33637800 1 Se Se16 1 0.93799600 0.89953600 0.77209100 1 Se Se17 1 0.10046400 0.06200400 0.72790900 1 Se Se18 1 0.06200400 0.10046400 0.22790900 1 Se Se19 1 0.89953600 0.93799600 0.27209100 1 Se Se20 1 0.44637300 0.55362700 0.75000000 1 Se Se21 1 0.55362700 0.44637300 0.25000000 1 " 16183,mp-16183,False,0.0,-0.5308594496732956,2001,"# generated using pymatgen data_Tl2B2Se7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66275842 _cell_length_b 8.66275842 _cell_length_c 12.38181680 _cell_angle_alpha 62.38406509 _cell_angle_beta 62.38406509 _cell_angle_gamma 50.77993270 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl2B2Se7 _chemical_formula_sum 'Tl4 B4 Se14' _cell_volume 617.86856862 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.10763100 0.67943100 0.53616300 1 Tl Tl1 1 0.32056900 0.89236900 0.96383700 1 Tl Tl2 1 0.89236900 0.32056900 0.46383700 1 Tl Tl3 1 0.67943100 0.10763100 0.03616300 1 B B4 1 0.60518000 0.16216800 0.34949400 1 B B5 1 0.83783200 0.39482000 0.15050600 1 B B6 1 0.39482000 0.83783200 0.65050600 1 B B7 1 0.16216800 0.60518000 0.84949400 1 Se Se8 1 0.18283800 0.55966900 0.02134500 1 Se Se9 1 0.44033100 0.81716200 0.47865500 1 Se Se10 1 0.81716200 0.44033100 0.97865500 1 Se Se11 1 0.55966900 0.18283800 0.52134500 1 Se Se12 1 0.14280400 0.39326000 0.83162300 1 Se Se13 1 0.60674000 0.85719600 0.66837700 1 Se Se14 1 0.85719600 0.60674000 0.16837700 1 Se Se15 1 0.39326000 0.14280400 0.33162300 1 Se Se16 1 0.93986000 0.89182000 0.77344300 1 Se Se17 1 0.10818000 0.06014000 0.72655700 1 Se Se18 1 0.06014000 0.10818000 0.22655700 1 Se Se19 1 0.89182000 0.93986000 0.27344300 1 Se Se20 1 0.45835500 0.54164500 0.75000000 1 Se Se21 1 0.54164500 0.45835500 0.25000000 1 " 16180,mp-16180,False,0.0,-2.0947989000329623,2001,"# generated using pymatgen data_Na6S2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91765534 _cell_length_b 6.91765534 _cell_length_c 6.91765534 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6S2O9 _chemical_formula_sum 'Na6 S2 O9' _cell_volume 234.07862771 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.76429600 0.23570400 0.23570400 1 Na Na1 1 0.23570400 0.76429600 0.23570400 1 Na Na2 1 0.76429600 0.23570400 0.76429600 1 Na Na3 1 0.23570400 0.23570400 0.76429600 1 Na Na4 1 0.76429600 0.76429600 0.23570400 1 Na Na5 1 0.23570400 0.76429600 0.76429600 1 S S6 1 0.25000000 0.25000000 0.25000000 1 S S7 1 0.75000000 0.75000000 0.75000000 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.33820800 0.33820800 0.98537600 1 O O10 1 0.66179200 0.01462400 0.66179200 1 O O11 1 0.66179200 0.66179200 0.66179200 1 O O12 1 0.01462400 0.66179200 0.66179200 1 O O13 1 0.98537600 0.33820800 0.33820800 1 O O14 1 0.33820800 0.98537600 0.33820800 1 O O15 1 0.33820800 0.33820800 0.33820800 1 O O16 1 0.66179200 0.66179200 0.01462400 1 " 16179,mp-16179,False,0.006507584374999986,-0.9288887820052079,2001,"# generated using pymatgen data_SrCu2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35397519 _cell_length_b 6.35397519 _cell_length_c 10.89029700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.21154186 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu2GeSe4 _chemical_formula_sum 'Sr2 Cu4 Ge2 Se8' _cell_volume 391.01273384 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.01256800 0.01256800 0.50000000 1 Sr Sr1 1 0.01256800 0.01256800 0.00000000 1 Cu Cu2 1 0.63153300 0.19129100 0.62982200 1 Cu Cu3 1 0.19129100 0.63153300 0.37017800 1 Cu Cu4 1 0.19129100 0.63153300 0.12982200 1 Cu Cu5 1 0.63153300 0.19129100 0.87017800 1 Ge Ge6 1 0.26364100 0.55858000 0.75000000 1 Ge Ge7 1 0.55858000 0.26364100 0.25000000 1 Se Se8 1 0.30240700 0.19725500 0.75000000 1 Se Se9 1 0.19725500 0.30240700 0.25000000 1 Se Se10 1 0.01073600 0.52070100 0.57583300 1 Se Se11 1 0.52070100 0.01073600 0.42416700 1 Se Se12 1 0.01073600 0.52070100 0.92416700 1 Se Se13 1 0.52070100 0.01073600 0.07583300 1 Se Se14 1 0.87358900 0.66427400 0.25000000 1 Se Se15 1 0.66427400 0.87358900 0.75000000 1 " 680417,mp-680417,False,0.003366848416670898,-1.558487583958333,2001,"# generated using pymatgen data_CeSb(SBr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42218400 _cell_length_b 8.86908700 _cell_length_c 18.02139741 _cell_angle_alpha 75.79221391 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSb(SBr)2 _chemical_formula_sum 'Ce8 Sb8 S16 Br16' _cell_volume 1459.91427039 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.13205500 0.12226300 0.75653900 1 Ce Ce1 1 0.13684600 0.61314500 0.76327300 1 Ce Ce2 1 0.63684600 0.38685500 0.73672700 1 Ce Ce3 1 0.63205500 0.87773700 0.74346100 1 Ce Ce4 1 0.36794500 0.12226300 0.25653900 1 Ce Ce5 1 0.86794500 0.87773700 0.24346100 1 Ce Ce6 1 0.86315400 0.38685500 0.23672700 1 Ce Ce7 1 0.36315400 0.61314500 0.26327300 1 Sb Sb8 1 0.45866000 0.72870400 0.54999700 1 Sb Sb9 1 0.66013600 0.72407500 0.05806300 1 Sb Sb10 1 0.16013600 0.27592500 0.44193700 1 Sb Sb11 1 0.83986400 0.72407500 0.55806300 1 Sb Sb12 1 0.54134000 0.27129600 0.45000300 1 Sb Sb13 1 0.04134000 0.72870400 0.04999700 1 Sb Sb14 1 0.95866000 0.27129600 0.95000300 1 Sb Sb15 1 0.33986400 0.27592500 0.94193700 1 S S16 1 0.06069200 0.66215400 0.19053700 1 S S17 1 0.84914800 0.51958300 0.05614900 1 S S18 1 0.56069200 0.33784600 0.30946300 1 S S19 1 0.84969800 0.92983400 0.05393100 1 S S20 1 0.65030200 0.92983400 0.55393100 1 S S21 1 0.15085200 0.48041700 0.94385100 1 S S22 1 0.66456200 0.65979600 0.19794200 1 S S23 1 0.83543800 0.65979600 0.69794200 1 S S24 1 0.33543800 0.34020400 0.80205800 1 S S25 1 0.65085200 0.51958300 0.55614900 1 S S26 1 0.43930800 0.66215400 0.69053700 1 S S27 1 0.34969800 0.07016600 0.44606900 1 S S28 1 0.34914800 0.48041700 0.44385100 1 S S29 1 0.15030200 0.07016600 0.94606900 1 S S30 1 0.93930800 0.33784600 0.80946300 1 S S31 1 0.16456200 0.34020400 0.30205800 1 Br Br32 1 0.44588300 0.16187700 0.66226500 1 Br Br33 1 0.87170900 0.55696300 0.36817800 1 Br Br34 1 0.62829100 0.55696300 0.86817800 1 Br Br35 1 0.17405700 0.84323900 0.33083900 1 Br Br36 1 0.36980500 0.91998800 0.13690200 1 Br Br37 1 0.63019500 0.08001200 0.86309800 1 Br Br38 1 0.12829100 0.44303700 0.63182200 1 Br Br39 1 0.82594300 0.15676100 0.66916100 1 Br Br40 1 0.05411700 0.16187700 0.16226500 1 Br Br41 1 0.55411700 0.83812300 0.33773500 1 Br Br42 1 0.37170900 0.44303700 0.13182200 1 Br Br43 1 0.86980500 0.08001200 0.36309800 1 Br Br44 1 0.67405700 0.15676100 0.16916100 1 Br Br45 1 0.32594300 0.84323900 0.83083900 1 Br Br46 1 0.13019500 0.91998800 0.63690200 1 Br Br47 1 0.94588300 0.83812300 0.83773500 1 " 16415,mp-16415,False,0.0,-2.362232831000001,2001,"# generated using pymatgen data_LaPdO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64433600 _cell_length_b 6.03527400 _cell_length_c 7.86131200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaPdO3 _chemical_formula_sum 'La4 Pd4 O12' _cell_volume 267.79649189 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.02043000 0.92950900 0.75000000 1 La La1 1 0.52043000 0.57049100 0.25000000 1 La La2 1 0.47957000 0.42950900 0.75000000 1 La La3 1 0.97957000 0.07049100 0.25000000 1 Pd Pd4 1 0.50000000 0.00000000 0.50000000 1 Pd Pd5 1 0.00000000 0.50000000 0.50000000 1 Pd Pd6 1 0.00000000 0.50000000 0.00000000 1 Pd Pd7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.69408000 0.30089500 0.44799600 1 O O9 1 0.19408000 0.19910500 0.55200400 1 O O10 1 0.80592000 0.80089500 0.05200400 1 O O11 1 0.30592000 0.69910500 0.94799600 1 O O12 1 0.30592000 0.69910500 0.55200400 1 O O13 1 0.80592000 0.80089500 0.44799600 1 O O14 1 0.19408000 0.19910500 0.94799600 1 O O15 1 0.69408000 0.30089500 0.05200400 1 O O16 1 0.11017800 0.46025300 0.25000000 1 O O17 1 0.61017800 0.03974700 0.75000000 1 O O18 1 0.38982200 0.96025300 0.25000000 1 O O19 1 0.88982200 0.53974700 0.75000000 1 " 16421,mp-16421,False,0.04857353666666686,-0.5614740750000008,2001,"# generated using pymatgen data_Zr2CuSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93440900 _cell_length_b 3.93440900 _cell_length_c 8.66758300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2CuSb3 _chemical_formula_sum 'Zr2 Cu1 Sb3' _cell_volume 134.17049400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.50000000 0.73761200 1 Zr Zr1 1 0.50000000 0.00000000 0.26238800 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.00000000 1 Sb Sb4 1 0.00000000 0.50000000 0.37862600 1 Sb Sb5 1 0.50000000 0.00000000 0.62137400 1 " 16432,mp-16432,False,0.0,-3.245564732575757,2001,"# generated using pymatgen data_Sr3(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78843600 _cell_length_b 6.78843600 _cell_length_c 6.78843569 _cell_angle_alpha 84.29785974 _cell_angle_beta 84.29785974 _cell_angle_gamma 84.29786099 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3(BO3)2 _chemical_formula_sum 'Sr6 B4 O12' _cell_volume 308.47476401 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.10247300 0.39752700 1 Sr Sr1 1 0.39752700 0.75000000 0.10247300 1 Sr Sr2 1 0.10247300 0.39752700 0.75000000 1 Sr Sr3 1 0.25000000 0.89752700 0.60247300 1 Sr Sr4 1 0.60247300 0.25000000 0.89752700 1 Sr Sr5 1 0.89752700 0.60247300 0.25000000 1 B B6 1 0.38394900 0.38394900 0.38394900 1 B B7 1 0.61605100 0.61605100 0.61605100 1 B B8 1 0.88394900 0.88394900 0.88394900 1 B B9 1 0.11605100 0.11605100 0.11605100 1 O O10 1 0.72726700 0.89403900 0.03395000 1 O O11 1 0.03395000 0.72726700 0.89403900 1 O O12 1 0.89403900 0.03395000 0.72726700 1 O O13 1 0.60596100 0.77273300 0.46605000 1 O O14 1 0.77273300 0.46605000 0.60596100 1 O O15 1 0.46605000 0.60596100 0.77273300 1 O O16 1 0.96605000 0.27273300 0.10596100 1 O O17 1 0.27273300 0.10596100 0.96605000 1 O O18 1 0.10596100 0.96605000 0.27273300 1 O O19 1 0.22726700 0.53395000 0.39403900 1 O O20 1 0.53395000 0.39403900 0.22726700 1 O O21 1 0.39403900 0.22726700 0.53395000 1 " 16433,mp-16433,False,0.03351506962962869,-2.7683882716666677,2001,"# generated using pymatgen data_Ca2Ga2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33177433 _cell_length_b 8.33177433 _cell_length_c 8.33177433 _cell_angle_alpha 141.95857599 _cell_angle_beta 140.36649303 _cell_angle_gamma 56.10271521 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Ga2O5 _chemical_formula_sum 'Ca4 Ga4 O10' _cell_volume 225.58705770 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.13605100 0.59187600 0.51270100 1 Ca Ca1 1 0.86394900 0.37665000 0.45582600 1 Ca Ca2 1 0.57917600 0.09187600 0.45582600 1 Ca Ca3 1 0.42082400 0.87665000 0.51270100 1 Ga Ga4 1 0.82053300 0.70358700 0.02412100 1 Ga Ga5 1 0.17946700 0.20358700 0.88305400 1 Ga Ga6 1 0.50000000 0.49763300 0.99763300 1 Ga Ga7 1 0.00000000 0.99763300 0.99763300 1 O O8 1 0.76015300 0.26123700 0.99125900 1 O O9 1 0.23984700 0.23110600 0.50108300 1 O O10 1 0.76997700 0.76123700 0.50108300 1 O O11 1 0.23002300 0.73110600 0.99125900 1 O O12 1 0.12631500 0.85359200 0.47990700 1 O O13 1 0.87368500 0.35359200 0.72727700 1 O O14 1 0.43144800 0.39194400 0.10692300 1 O O15 1 0.56855200 0.67547500 0.96049600 1 O O16 1 0.21497900 0.17547500 0.10692300 1 O O17 1 0.78502100 0.89194400 0.96049600 1 " 680334,mp-680334,False,0.0,-1.663912903125001,2001,"# generated using pymatgen data_LaSb(SBr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.34854200 _cell_length_b 8.85681900 _cell_length_c 17.60124145 _cell_angle_alpha 75.91111470 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSb(SBr)2 _chemical_formula_sum 'La8 Sb8 S16 Br16' _cell_volume 1413.51536849 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.36505300 0.61349900 0.26338000 1 La La1 1 0.62989800 0.87720100 0.74430600 1 La La2 1 0.12989800 0.12279900 0.75569400 1 La La3 1 0.63494700 0.38650100 0.73662000 1 La La4 1 0.87010200 0.87720100 0.24430600 1 La La5 1 0.37010200 0.12279900 0.25569400 1 La La6 1 0.86505300 0.38650100 0.23662000 1 La La7 1 0.13494700 0.61349900 0.76338000 1 Sb Sb8 1 0.65945200 0.72698900 0.05363900 1 Sb Sb9 1 0.95474200 0.26907800 0.95442800 1 Sb Sb10 1 0.84054800 0.72698900 0.55363900 1 Sb Sb11 1 0.04525800 0.73092200 0.04557200 1 Sb Sb12 1 0.34054800 0.27301100 0.94636100 1 Sb Sb13 1 0.54525800 0.26907800 0.45442800 1 Sb Sb14 1 0.45474200 0.73092200 0.54557200 1 Sb Sb15 1 0.15945200 0.27301100 0.44636100 1 S S16 1 0.56523300 0.33731000 0.31054200 1 S S17 1 0.16619500 0.33976000 0.30301900 1 S S18 1 0.35150500 0.07303100 0.44772500 1 S S19 1 0.66619500 0.66024000 0.19698100 1 S S20 1 0.83380500 0.66024000 0.69698100 1 S S21 1 0.14849500 0.07303100 0.94772500 1 S S22 1 0.64849500 0.92696900 0.55227500 1 S S23 1 0.93476700 0.33731000 0.81054200 1 S S24 1 0.85051800 0.52614700 0.05209200 1 S S25 1 0.14948200 0.47385300 0.94790800 1 S S26 1 0.43476700 0.66269000 0.68945800 1 S S27 1 0.33380500 0.33976000 0.80301900 1 S S28 1 0.06523300 0.66269000 0.18945800 1 S S29 1 0.85150500 0.92696900 0.05227500 1 S S30 1 0.35051800 0.47385300 0.44790800 1 S S31 1 0.64948200 0.52614700 0.55209200 1 Br Br32 1 0.32436800 0.84219400 0.83453400 1 Br Br33 1 0.62728700 0.07782600 0.86766000 1 Br Br34 1 0.87271300 0.07782600 0.36766000 1 Br Br35 1 0.43943000 0.16141100 0.65954700 1 Br Br36 1 0.37271300 0.92217400 0.13234000 1 Br Br37 1 0.37551400 0.44493000 0.12766200 1 Br Br38 1 0.17563200 0.84219400 0.33453400 1 Br Br39 1 0.12448600 0.44493000 0.62766200 1 Br Br40 1 0.62448600 0.55507000 0.87233800 1 Br Br41 1 0.82436800 0.15780600 0.66546600 1 Br Br42 1 0.87551400 0.55507000 0.37233800 1 Br Br43 1 0.93943000 0.83858900 0.84045300 1 Br Br44 1 0.67563200 0.15780600 0.16546600 1 Br Br45 1 0.12728700 0.92217400 0.63234000 1 Br Br46 1 0.06057000 0.16141100 0.15954700 1 Br Br47 1 0.56057000 0.83858900 0.34045300 1 " 16435,mp-16435,False,0.003136145409091462,-2.887634992727273,2001,"# generated using pymatgen data_Ba3Sc4(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.50341878 _cell_length_b 9.50341878 _cell_length_c 9.50341878 _cell_angle_alpha 101.42990912 _cell_angle_beta 101.42990912 _cell_angle_gamma 127.13261783 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Sc4(CuO4)3 _chemical_formula_sum 'Ba6 Sc8 Cu6 O24' _cell_volume 612.73165067 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.27715000 0.22285000 0.50000000 1 Ba Ba1 1 0.22285000 0.72285000 0.94569900 1 Ba Ba2 1 0.77715000 0.27715000 0.05430100 1 Ba Ba3 1 0.72285000 0.77715000 0.50000000 1 Ba Ba4 1 0.50000000 0.50000000 0.00000000 1 Ba Ba5 1 0.00000000 0.00000000 0.00000000 1 Sc Sc6 1 0.00889900 0.25000000 0.75889900 1 Sc Sc7 1 0.25000000 0.49110100 0.24110100 1 Sc Sc8 1 0.25000000 0.00889900 0.75889900 1 Sc Sc9 1 0.49110100 0.25000000 0.24110100 1 Sc Sc10 1 0.99110100 0.75000000 0.24110100 1 Sc Sc11 1 0.75000000 0.50889900 0.75889900 1 Sc Sc12 1 0.75000000 0.99110100 0.24110100 1 Sc Sc13 1 0.50889900 0.75000000 0.75889900 1 Cu Cu14 1 0.10369800 0.39630200 0.50000000 1 Cu Cu15 1 0.39630200 0.89630200 0.29260400 1 Cu Cu16 1 0.60369800 0.10369800 0.70739600 1 Cu Cu17 1 0.89630200 0.60369800 0.50000000 1 Cu Cu18 1 0.75000000 0.25000000 0.50000000 1 Cu Cu19 1 0.25000000 0.75000000 0.50000000 1 O O20 1 0.26242100 0.99861900 0.26104000 1 O O21 1 0.73757900 0.00138100 0.73896000 1 O O22 1 0.99861900 0.73757900 0.73619800 1 O O23 1 0.00138100 0.26242100 0.26380200 1 O O24 1 0.23757900 0.49861900 0.73619800 1 O O25 1 0.49861900 0.76242100 0.26104000 1 O O26 1 0.50138100 0.23757900 0.73896000 1 O O27 1 0.76242100 0.50138100 0.26380200 1 O O28 1 0.12250400 0.37749600 0.00000000 1 O O29 1 0.37749600 0.37749600 0.25499300 1 O O30 1 0.12250400 0.12250400 0.74500700 1 O O31 1 0.37749600 0.12250400 0.00000000 1 O O32 1 0.87749600 0.62250400 0.00000000 1 O O33 1 0.62250400 0.62250400 0.74500700 1 O O34 1 0.87749600 0.87749600 0.25499300 1 O O35 1 0.62250400 0.87749600 0.00000000 1 O O36 1 0.61468700 0.11468700 0.26794900 1 O O37 1 0.84673800 0.34673800 0.73205100 1 O O38 1 0.11468700 0.84673800 0.50000000 1 O O39 1 0.34673800 0.61468700 0.50000000 1 O O40 1 0.65326200 0.38531300 0.50000000 1 O O41 1 0.38531300 0.88531300 0.73205100 1 O O42 1 0.15326200 0.65326200 0.26794900 1 O O43 1 0.88531300 0.15326200 0.50000000 1 " 16445,mp-16445,False,0.0,-1.7280933196632544,2001,"# generated using pymatgen data_CsSm2CuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73186737 _cell_length_b 7.73186737 _cell_length_c 14.67989500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.22369016 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSm2CuSe4 _chemical_formula_sum 'Cs2 Sm4 Cu2 Se8' _cell_volume 462.14278572 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.89319500 0.10680500 0.75000000 1 Cs Cs1 1 0.10680500 0.89319500 0.25000000 1 Sm Sm2 1 0.36590600 0.63409400 0.06199200 1 Sm Sm3 1 0.63409400 0.36590600 0.93800800 1 Sm Sm4 1 0.36590600 0.63409400 0.43800800 1 Sm Sm5 1 0.63409400 0.36590600 0.56199200 1 Cu Cu6 1 0.16577700 0.83422300 0.75000000 1 Cu Cu7 1 0.83422300 0.16577700 0.25000000 1 Se Se8 1 0.42194000 0.57806000 0.25000000 1 Se Se9 1 0.57806000 0.42194000 0.75000000 1 Se Se10 1 0.74140300 0.25859700 0.10890600 1 Se Se11 1 0.25859700 0.74140300 0.89109400 1 Se Se12 1 0.00000000 0.00000000 0.50000000 1 Se Se13 1 0.00000000 0.00000000 0.00000000 1 Se Se14 1 0.74140300 0.25859700 0.39109400 1 Se Se15 1 0.25859700 0.74140300 0.60890600 1 " 680333,mp-680333,False,0.0,-0.5326184925841341,2001,"# generated using pymatgen data_Ge4Se9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16675000 _cell_length_b 12.37122400 _cell_length_c 18.12635200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge4Se9 _chemical_formula_sum 'Ge16 Se36' _cell_volume 1607.10900684 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.68484800 0.21126600 0.83001700 1 Ge Ge1 1 0.18912800 0.19995600 0.77487800 1 Ge Ge2 1 0.31515200 0.21126600 0.33001700 1 Ge Ge3 1 0.32522800 0.63133800 0.54102200 1 Ge Ge4 1 0.17875200 0.13673000 0.14557600 1 Ge Ge5 1 0.81087200 0.69995600 0.22512200 1 Ge Ge6 1 0.18912800 0.69995600 0.72512200 1 Ge Ge7 1 0.67477200 0.13133800 0.45897800 1 Ge Ge8 1 0.31515200 0.71126600 0.16998300 1 Ge Ge9 1 0.32522800 0.13133800 0.95897800 1 Ge Ge10 1 0.17875200 0.63673000 0.35442400 1 Ge Ge11 1 0.82124800 0.63673000 0.85442400 1 Ge Ge12 1 0.81087200 0.19995600 0.27487800 1 Ge Ge13 1 0.82124800 0.13673000 0.64557600 1 Ge Ge14 1 0.68484800 0.71126600 0.66998300 1 Ge Ge15 1 0.67477200 0.63133800 0.04102200 1 Se Se16 1 0.74324200 0.00270200 0.55435300 1 Se Se17 1 0.70274500 0.05328500 0.75533700 1 Se Se18 1 0.34051900 0.65665000 0.04414700 1 Se Se19 1 0.20294400 0.54244100 0.64868000 1 Se Se20 1 0.95692200 0.32415800 0.82092400 1 Se Se21 1 0.32742400 0.30287900 0.10811100 1 Se Se22 1 0.25675800 0.00270200 0.05435300 1 Se Se23 1 0.15799500 0.65063800 0.85195100 1 Se Se24 1 0.79705600 0.04244100 0.35132000 1 Se Se25 1 0.44070000 0.32804500 0.78630800 1 Se Se26 1 0.55930000 0.82804500 0.21369200 1 Se Se27 1 0.32742400 0.80287900 0.39188900 1 Se Se28 1 0.17059100 0.29851200 0.99256100 1 Se Se29 1 0.79705600 0.54244100 0.14868000 1 Se Se30 1 0.67257600 0.80287900 0.89188900 1 Se Se31 1 0.74324200 0.50270200 0.94564700 1 Se Se32 1 0.25675800 0.50270200 0.44564700 1 Se Se33 1 0.84200500 0.65063800 0.35195100 1 Se Se34 1 0.55930000 0.32804500 0.28630800 1 Se Se35 1 0.29725500 0.55328500 0.24466300 1 Se Se36 1 0.20294400 0.04244100 0.85132000 1 Se Se37 1 0.15799500 0.15063800 0.64804900 1 Se Se38 1 0.44070000 0.82804500 0.71369200 1 Se Se39 1 0.65948100 0.65665000 0.54414700 1 Se Se40 1 0.29725500 0.05328500 0.25533700 1 Se Se41 1 0.82940900 0.79851200 0.00743900 1 Se Se42 1 0.84200500 0.15063800 0.14804900 1 Se Se43 1 0.70274500 0.55328500 0.74466300 1 Se Se44 1 0.95692200 0.82415800 0.67907600 1 Se Se45 1 0.65948100 0.15665000 0.95585300 1 Se Se46 1 0.67257600 0.30287900 0.60811100 1 Se Se47 1 0.34051900 0.15665000 0.45585300 1 Se Se48 1 0.17059100 0.79851200 0.50743900 1 Se Se49 1 0.82940900 0.29851200 0.49256100 1 Se Se50 1 0.04307800 0.82415800 0.17907600 1 Se Se51 1 0.04307800 0.32415800 0.32092400 1 " 680317,mp-680317,False,0.010418741304347279,-0.7971361824491664,2001,"# generated using pymatgen data_Cs2Bi8Se13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22603900 _cell_length_b 14.14728200 _cell_length_c 25.38798032 _cell_angle_alpha 83.02472528 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Bi8Se13 _chemical_formula_sum 'Cs4 Bi16 Se26' _cell_volume 1506.63601402 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.58612900 0.87978800 1 Cs Cs1 1 0.75000000 0.41387100 0.12021200 1 Cs Cs2 1 0.25000000 0.27456300 0.36059200 1 Cs Cs3 1 0.75000000 0.72543700 0.63940800 1 Bi Bi4 1 0.25000000 0.95575800 0.93115100 1 Bi Bi5 1 0.25000000 0.11010000 0.21234700 1 Bi Bi6 1 0.75000000 0.72498900 0.03220600 1 Bi Bi7 1 0.25000000 0.27501100 0.96779400 1 Bi Bi8 1 0.25000000 0.94727100 0.44132100 1 Bi Bi9 1 0.25000000 0.80385700 0.16932800 1 Bi Bi10 1 0.25000000 0.12271500 0.69133900 1 Bi Bi11 1 0.25000000 0.57254200 0.43682600 1 Bi Bi12 1 0.25000000 0.43539300 0.73241600 1 Bi Bi13 1 0.75000000 0.42745800 0.56317400 1 Bi Bi14 1 0.75000000 0.88990000 0.78765300 1 Bi Bi15 1 0.75000000 0.05272900 0.55867900 1 Bi Bi16 1 0.75000000 0.04424200 0.06884900 1 Bi Bi17 1 0.75000000 0.19614300 0.83067200 1 Bi Bi18 1 0.75000000 0.87728500 0.30866100 1 Bi Bi19 1 0.75000000 0.56460700 0.26758400 1 Se Se20 1 0.25000000 0.32564300 0.85448200 1 Se Se21 1 0.25000000 0.19144400 0.58378600 1 Se Se22 1 0.25000000 0.90604200 0.55168500 1 Se Se23 1 0.25000000 0.17911200 0.08724400 1 Se Se24 1 0.75000000 0.80855600 0.41621400 1 Se Se25 1 0.25000000 0.59860700 0.02180000 1 Se Se26 1 0.75000000 0.40139300 0.97820000 1 Se Se27 1 0.75000000 0.95444500 0.18117000 1 Se Se28 1 0.75000000 0.22803700 0.23491600 1 Se Se29 1 0.75000000 0.09395800 0.44831500 1 Se Se30 1 0.25000000 0.51003800 0.62707500 1 Se Se31 1 0.75000000 0.82088800 0.91275600 1 Se Se32 1 0.25000000 0.77196300 0.76508400 1 Se Se33 1 0.75000000 0.60914800 0.51259400 1 Se Se34 1 0.25000000 0.89579200 0.04813300 1 Se Se35 1 0.75000000 0.10420800 0.95186700 1 Se Se36 1 0.75000000 0.26248900 0.72071500 1 Se Se37 1 0.25000000 0.44904500 0.24048300 1 Se Se38 1 0.75000000 0.55095500 0.75951700 1 Se Se39 1 0.25000000 0.01673300 0.31951000 1 Se Se40 1 0.25000000 0.73751100 0.27928500 1 Se Se41 1 0.75000000 0.98326700 0.68049000 1 Se Se42 1 0.75000000 0.67435700 0.14551800 1 Se Se43 1 0.25000000 0.39085200 0.48740600 1 Se Se44 1 0.25000000 0.04555500 0.81883000 1 Se Se45 1 0.75000000 0.48996200 0.37292500 1 " 16451,mp-16451,False,0.050631881157408465,-1.9356814206250006,2001,"# generated using pymatgen data_BaPr2CoS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.78495287 _cell_length_b 8.78495287 _cell_length_c 8.78495287 _cell_angle_alpha 126.36457257 _cell_angle_beta 126.36457257 _cell_angle_gamma 79.28976307 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPr2CoS5 _chemical_formula_sum 'Ba2 Pr4 Co2 S10' _cell_volume 425.03564941 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Pr Pr2 1 0.33678400 0.16321600 0.50000000 1 Pr Pr3 1 0.16321600 0.66321600 0.82643200 1 Pr Pr4 1 0.83678400 0.33678400 0.17356800 1 Pr Pr5 1 0.66321600 0.83678400 0.50000000 1 Co Co6 1 0.75000000 0.25000000 0.50000000 1 Co Co7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.49092800 0.99092800 0.20926700 1 S S9 1 0.21833800 0.71833800 0.20926700 1 S S10 1 0.50907200 0.00907200 0.79073300 1 S S11 1 0.00907200 0.21833800 0.50000000 1 S S12 1 0.71833800 0.50907200 0.50000000 1 S S13 1 0.99092800 0.78166200 0.50000000 1 S S14 1 0.28166200 0.49092800 0.50000000 1 S S15 1 0.78166200 0.28166200 0.79073300 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 16452,mp-16452,False,0.0,-2.150793602291667,2001,"# generated using pymatgen data_BaLa2ZnS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.91471465 _cell_length_b 8.91471465 _cell_length_c 8.91471465 _cell_angle_alpha 126.55322796 _cell_angle_beta 126.55322796 _cell_angle_gamma 78.98075914 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2ZnS5 _chemical_formula_sum 'Ba2 La4 Zn2 S10' _cell_volume 442.24465354 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 La La2 1 0.33651800 0.16348200 0.50000000 1 La La3 1 0.16348200 0.66348200 0.82696400 1 La La4 1 0.83651800 0.33651800 0.17303600 1 La La5 1 0.66348200 0.83651800 0.50000000 1 Zn Zn6 1 0.75000000 0.25000000 0.50000000 1 Zn Zn7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.48595700 0.98595700 0.20104200 1 S S9 1 0.21508500 0.71508500 0.20104200 1 S S10 1 0.51404300 0.01404300 0.79895800 1 S S11 1 0.01404300 0.21508500 0.50000000 1 S S12 1 0.71508500 0.51404300 0.50000000 1 S S13 1 0.98595700 0.78491500 0.50000000 1 S S14 1 0.28491500 0.48595700 0.50000000 1 S S15 1 0.78491500 0.28491500 0.79895800 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 16548,mp-16548,False,0.019417014340277206,-3.705917392291666,2001,"# generated using pymatgen data_ZrTiF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83322931 _cell_length_b 5.83322931 _cell_length_c 5.83322931 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrTiF6 _chemical_formula_sum 'Zr1 Ti1 F6' _cell_volume 140.34991362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1 F F2 1 0.25160700 0.74839300 0.74839300 1 F F3 1 0.74839300 0.25160700 0.74839300 1 F F4 1 0.74839300 0.25160700 0.25160700 1 F F5 1 0.25160700 0.25160700 0.74839300 1 F F6 1 0.74839300 0.74839300 0.25160700 1 F F7 1 0.25160700 0.74839300 0.25160700 1 " 29824,mp-29824,False,0.0,-1.2929949971428571,2001,"# generated using pymatgen data_La3RuI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.40172700 _cell_length_b 9.57328700 _cell_length_c 12.62536161 _cell_angle_alpha 86.61374025 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3RuI3 _chemical_formula_sum 'La6 Ru2 I6' _cell_volume 531.09116511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.31558700 0.87925100 1 La La1 1 0.75000000 0.68441300 0.12074900 1 La La2 1 0.75000000 0.11771000 0.66874900 1 La La3 1 0.25000000 0.88229000 0.33125100 1 La La4 1 0.75000000 0.09515100 0.10378100 1 La La5 1 0.25000000 0.90484900 0.89621900 1 Ru Ru6 1 0.75000000 0.11483200 0.87137700 1 Ru Ru7 1 0.25000000 0.88516800 0.12862300 1 I I8 1 0.75000000 0.13107200 0.38007300 1 I I9 1 0.25000000 0.86892800 0.61992700 1 I I10 1 0.25000000 0.36890300 0.61998000 1 I I11 1 0.75000000 0.63109700 0.38002000 1 I I12 1 0.75000000 0.60778500 0.86485900 1 I I13 1 0.25000000 0.39221500 0.13514100 1 " 29826,mp-29826,False,0.0,-0.2525500274999999,2001,"# generated using pymatgen data_ZnCN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91631317 _cell_length_b 6.91631317 _cell_length_c 6.91631317 _cell_angle_alpha 98.82516386 _cell_angle_beta 98.82516386 _cell_angle_gamma 133.88079858 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCN2 _chemical_formula_sum 'Zn4 C4 N8' _cell_volume 219.41322295 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.17168600 0.37500000 0.29668600 1 Zn Zn1 1 0.62500000 0.92168600 0.79668600 1 Zn Zn2 1 0.12500000 0.82831400 0.20331400 1 Zn Zn3 1 0.07831400 0.87500000 0.70331400 1 C C4 1 0.69614000 0.37500000 0.82114000 1 C C5 1 0.62500000 0.44614000 0.32114000 1 C C6 1 0.55386000 0.87500000 0.17886000 1 C C7 1 0.12500000 0.30386000 0.67886000 1 N N8 1 0.27116300 0.50550600 0.61614900 1 N N9 1 0.34498600 0.72883700 0.23434300 1 N N10 1 0.88935700 0.65501400 0.38385100 1 N N11 1 0.49449400 0.11064300 0.76565700 1 N N12 1 0.97883700 0.09498600 0.73434300 1 N N13 1 0.90501400 0.63935700 0.88385100 1 N N14 1 0.75550600 0.02116300 0.11614900 1 N N15 1 0.36064300 0.24449400 0.26565700 1 " 698032,mp-698032,False,0.0,-0.36602913587774305,2001,"# generated using pymatgen data_Na3H7Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55158700 _cell_length_b 9.55158700 _cell_length_c 5.31828200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3H7Ru _chemical_formula_sum 'Na12 H28 Ru4' _cell_volume 485.20183367 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.69940700 0.96471000 0.50000000 1 Na Na1 1 0.30059300 0.03529000 0.50000000 1 Na Na2 1 0.19940700 0.53529000 0.00000000 1 Na Na3 1 0.80059300 0.46471000 0.00000000 1 Na Na4 1 0.96471000 0.69940700 0.50000000 1 Na Na5 1 0.03529000 0.30059300 0.50000000 1 Na Na6 1 0.53529000 0.19940700 0.00000000 1 Na Na7 1 0.46471000 0.80059300 0.00000000 1 Na Na8 1 0.38666000 0.38666000 0.50000000 1 Na Na9 1 0.61334000 0.61334000 0.50000000 1 Na Na10 1 0.88666000 0.11334000 0.00000000 1 Na Na11 1 0.11334000 0.88666000 0.00000000 1 H H12 1 0.60540300 0.39459700 0.69877600 1 H H13 1 0.39459700 0.60540300 0.69877600 1 H H14 1 0.10540300 0.10540300 0.19877600 1 H H15 1 0.89459700 0.89459700 0.19877600 1 H H16 1 0.39459700 0.60540300 0.30122400 1 H H17 1 0.60540300 0.39459700 0.30122400 1 H H18 1 0.89459700 0.89459700 0.80122400 1 H H19 1 0.10540300 0.10540300 0.80122400 1 H H20 1 0.74580200 0.25419800 0.21131100 1 H H21 1 0.25419800 0.74580200 0.21131100 1 H H22 1 0.24580200 0.24580200 0.71131100 1 H H23 1 0.75419800 0.75419800 0.71131100 1 H H24 1 0.25419800 0.74580200 0.78868900 1 H H25 1 0.74580200 0.25419800 0.78868900 1 H H26 1 0.75419800 0.75419800 0.28868900 1 H H27 1 0.24580200 0.24580200 0.28868900 1 H H28 1 0.56762300 0.17647600 0.50000000 1 H H29 1 0.43237700 0.82352400 0.50000000 1 H H30 1 0.06762300 0.32352400 0.00000000 1 H H31 1 0.93237700 0.67647600 0.00000000 1 H H32 1 0.17647600 0.56762300 0.50000000 1 H H33 1 0.82352400 0.43237700 0.50000000 1 H H34 1 0.32352400 0.06762300 0.00000000 1 H H35 1 0.67647600 0.93237700 0.00000000 1 H H36 1 0.82471700 0.17528300 0.50000000 1 H H37 1 0.17528300 0.82471700 0.50000000 1 H H38 1 0.32471700 0.32471700 0.00000000 1 H H39 1 0.67528300 0.67528300 0.00000000 1 Ru Ru40 1 0.70250400 0.29749600 0.50000000 1 Ru Ru41 1 0.29749600 0.70250400 0.50000000 1 Ru Ru42 1 0.20250400 0.20250400 0.00000000 1 Ru Ru43 1 0.79749600 0.79749600 0.00000000 1 " 29954,mp-29954,False,0.0,-1.79135474253876,2001,"# generated using pymatgen data_Tb16B4Br23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.80129842 _cell_length_b 10.80129842 _cell_length_c 12.16386628 _cell_angle_alpha 78.18028189 _cell_angle_beta 78.18028189 _cell_angle_gamma 68.62724058 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb16B4Br23 _chemical_formula_sum 'Tb16 B4 Br23' _cell_volume 1280.25719706 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.18855700 0.18855700 0.27264500 1 Tb Tb1 1 0.81144300 0.81144300 0.72735500 1 Tb Tb2 1 0.19143200 0.80424200 0.84962500 1 Tb Tb3 1 0.19575800 0.80856800 0.15037500 1 Tb Tb4 1 0.80856800 0.19575800 0.15037500 1 Tb Tb5 1 0.80424200 0.19143200 0.84962500 1 Tb Tb6 1 0.51507500 0.80880900 0.62949000 1 Tb Tb7 1 0.19119100 0.48492500 0.37051000 1 Tb Tb8 1 0.48492500 0.19119100 0.37051000 1 Tb Tb9 1 0.80880900 0.51507500 0.62949000 1 Tb Tb10 1 0.20265300 0.50103100 0.06278900 1 Tb Tb11 1 0.49896900 0.79734700 0.93721100 1 Tb Tb12 1 0.79734700 0.49896900 0.93721100 1 Tb Tb13 1 0.50103100 0.20265300 0.06278900 1 Tb Tb14 1 0.49396500 0.49396500 0.14951600 1 Tb Tb15 1 0.50603500 0.50603500 0.85048400 1 B B16 1 0.33337800 0.33337800 0.22711100 1 B B17 1 0.66662200 0.66662200 0.77288900 1 B B18 1 0.33080800 0.66919200 0.00000000 1 B B19 1 0.66919200 0.33080800 0.00000000 1 Br Br20 1 0.00000000 0.00000000 0.00000000 1 Br Br21 1 0.01441300 0.01441300 0.30720400 1 Br Br22 1 0.98558700 0.98558700 0.69279600 1 Br Br23 1 0.66678400 0.66678400 0.11282000 1 Br Br24 1 0.33321600 0.33321600 0.88718000 1 Br Br25 1 0.65937400 0.99807400 0.55849200 1 Br Br26 1 0.00192600 0.34062600 0.44150800 1 Br Br27 1 0.34062600 0.00192600 0.44150800 1 Br Br28 1 0.99807400 0.65937400 0.55849200 1 Br Br29 1 0.66213400 0.33180900 0.66501500 1 Br Br30 1 0.66819100 0.33786600 0.33498500 1 Br Br31 1 0.33786600 0.66819100 0.33498500 1 Br Br32 1 0.65921700 0.99715900 0.89443100 1 Br Br33 1 0.00284100 0.34078300 0.10556900 1 Br Br34 1 0.34078300 0.00284100 0.10556900 1 Br Br35 1 0.99715900 0.65921700 0.89443100 1 Br Br36 1 0.67254500 0.00225800 0.22349100 1 Br Br37 1 0.99774200 0.32745500 0.77650900 1 Br Br38 1 0.32745500 0.99774200 0.77650900 1 Br Br39 1 0.00225800 0.67254500 0.22349100 1 Br Br40 1 0.66480700 0.66480700 0.45002100 1 Br Br41 1 0.33519300 0.33519300 0.54997900 1 Br Br42 1 0.33180900 0.66213400 0.66501500 1 " 29957,mp-29957,False,0.003828041818182193,-1.125577084545455,2001,"# generated using pymatgen data_Zr5Te6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.80801838 _cell_length_b 11.80801838 _cell_length_c 7.17403900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000215 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Te6 _chemical_formula_sum 'Zr15 Te18' _cell_volume 866.26027079 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.36272700 0.50000000 1 Zr Zr1 1 0.36272700 0.00000000 0.50000000 1 Zr Zr2 1 0.63727300 0.63727300 0.50000000 1 Zr Zr3 1 0.00000000 0.63727300 0.50000000 1 Zr Zr4 1 0.63727300 0.00000000 0.50000000 1 Zr Zr5 1 0.36272700 0.36272700 0.50000000 1 Zr Zr6 1 0.29787100 0.29787100 0.00000000 1 Zr Zr7 1 0.00000000 0.70212900 0.00000000 1 Zr Zr8 1 0.70212900 0.00000000 0.00000000 1 Zr Zr9 1 0.70212900 0.70212900 0.00000000 1 Zr Zr10 1 0.00000000 0.29787100 0.00000000 1 Zr Zr11 1 0.29787100 0.00000000 0.00000000 1 Zr Zr12 1 0.33333300 0.66666700 0.51138400 1 Zr Zr13 1 0.66666700 0.33333300 0.48861600 1 Zr Zr14 1 0.00000000 0.00000000 0.00000000 1 Te Te15 1 0.22450100 0.77549900 0.24479900 1 Te Te16 1 0.55099700 0.77549900 0.24479900 1 Te Te17 1 0.22450100 0.44900300 0.24479900 1 Te Te18 1 0.77549900 0.55099700 0.75520100 1 Te Te19 1 0.77549900 0.22450100 0.75520100 1 Te Te20 1 0.44900300 0.22450100 0.75520100 1 Te Te21 1 0.11760000 0.55880000 0.79089200 1 Te Te22 1 0.44120000 0.55880000 0.79089200 1 Te Te23 1 0.44120000 0.88240000 0.79089200 1 Te Te24 1 0.55880000 0.44120000 0.20910800 1 Te Te25 1 0.88240000 0.44120000 0.20910800 1 Te Te26 1 0.55880000 0.11760000 0.20910800 1 Te Te27 1 0.10654800 0.21309600 0.71096700 1 Te Te28 1 0.78690400 0.89345200 0.71096700 1 Te Te29 1 0.10654800 0.89345200 0.71096700 1 Te Te30 1 0.89345200 0.78690400 0.28903300 1 Te Te31 1 0.89345200 0.10654800 0.28903300 1 Te Te32 1 0.21309600 0.10654800 0.28903300 1 " 29958,mp-29958,False,0.0,-1.4020713316666669,2001,"# generated using pymatgen data_Hg7(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.21306900 _cell_length_b 6.38375300 _cell_length_c 9.99412564 _cell_angle_alpha 84.21955931 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg7(PO5)2 _chemical_formula_sum 'Hg14 P4 O20' _cell_volume 648.28084491 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.50000000 0.00000000 1 Hg Hg1 1 0.50000000 0.50000000 0.50000000 1 Hg Hg2 1 0.61679200 0.80915700 0.19071300 1 Hg Hg3 1 0.11679200 0.19084300 0.30928700 1 Hg Hg4 1 0.38320800 0.19084300 0.80928700 1 Hg Hg5 1 0.88320800 0.80915700 0.69071300 1 Hg Hg6 1 0.84944700 0.98433000 0.08816800 1 Hg Hg7 1 0.34944700 0.01567000 0.41183200 1 Hg Hg8 1 0.15055300 0.01567000 0.91183200 1 Hg Hg9 1 0.65055300 0.98433000 0.58816800 1 Hg Hg10 1 0.63941800 0.23884200 0.14834100 1 Hg Hg11 1 0.13941800 0.76115800 0.35165900 1 Hg Hg12 1 0.36058200 0.76115800 0.85165900 1 Hg Hg13 1 0.86058200 0.23884200 0.64834100 1 P P14 1 0.85118000 0.50043100 0.35260100 1 P P15 1 0.35118000 0.49956900 0.14739900 1 P P16 1 0.14882000 0.49956900 0.64739900 1 P P17 1 0.64882000 0.50043100 0.85260100 1 O O18 1 0.43288700 0.32027600 0.22686100 1 O O19 1 0.93288700 0.67972400 0.27313900 1 O O20 1 0.56711300 0.67972400 0.77313900 1 O O21 1 0.06711300 0.32027600 0.72686100 1 O O22 1 0.90640700 0.27698800 0.33778100 1 O O23 1 0.40640700 0.72301200 0.16221900 1 O O24 1 0.09359300 0.72301200 0.66221900 1 O O25 1 0.59359300 0.27698800 0.83778100 1 O O26 1 0.65753200 0.53935100 0.00372900 1 O O27 1 0.15753200 0.46064900 0.49627100 1 O O28 1 0.34246800 0.46064900 0.99627100 1 O O29 1 0.84246800 0.53935100 0.50372900 1 O O30 1 0.03318400 0.18697400 0.06320200 1 O O31 1 0.53318400 0.81302600 0.43679800 1 O O32 1 0.96681600 0.81302600 0.93679800 1 O O33 1 0.46681600 0.18697400 0.56320200 1 O O34 1 0.70848600 0.50162900 0.29271500 1 O O35 1 0.20848600 0.49837100 0.20728500 1 O O36 1 0.79151400 0.50162900 0.79271500 1 O O37 1 0.29151400 0.49837100 0.70728500 1 " 29959,mp-29959,False,0.0010515212888906333,-0.5146960689062496,2001,"# generated using pymatgen data_TlBSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27001191 _cell_length_b 7.27001191 _cell_length_c 6.23936031 _cell_angle_alpha 76.72961790 _cell_angle_beta 76.72961790 _cell_angle_gamma 117.89695733 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBSe3 _chemical_formula_sum 'Tl2 B2 Se6' _cell_volume 260.99641034 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.89102500 0.55134900 0.51865000 1 Tl Tl1 1 0.55134900 0.89102500 0.01865000 1 B B2 1 0.27150900 0.22650000 0.42437000 1 B B3 1 0.22650000 0.27150900 0.92437000 1 Se Se4 1 0.97334600 0.30035500 0.11074000 1 Se Se5 1 0.30035500 0.97334600 0.61074000 1 Se Se6 1 0.05753300 0.92836700 0.97991600 1 Se Se7 1 0.92836700 0.05753300 0.47991600 1 Se Se8 1 0.37014500 0.47179100 0.56492400 1 Se Se9 1 0.47179100 0.37014500 0.06492400 1 " 29960,mp-29960,False,0.12461480681818138,-0.2653956631818165,2001,"# generated using pymatgen data_Ca(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.10565071 _cell_length_b 7.10565071 _cell_length_c 7.94326571 _cell_angle_alpha 84.50472186 _cell_angle_beta 84.50472186 _cell_angle_gamma 52.21195906 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(C2N3)2 _chemical_formula_sum 'Ca2 C8 N12' _cell_volume 315.14155805 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.08658500 0.91341500 0.75000000 1 Ca Ca1 1 0.91341500 0.08658500 0.25000000 1 C C2 1 0.54301100 0.28761300 0.90873300 1 C C3 1 0.71238700 0.45698900 0.59126700 1 C C4 1 0.28591300 0.25675000 0.30676900 1 C C5 1 0.74325000 0.71408700 0.19323100 1 C C6 1 0.71408700 0.74325000 0.69323100 1 C C7 1 0.25675000 0.28591300 0.80676900 1 C C8 1 0.28761300 0.54301100 0.40873300 1 C C9 1 0.45698900 0.71238700 0.09126700 1 N N10 1 0.79796500 0.27130100 0.53311500 1 N N11 1 0.72869900 0.20203500 0.96688500 1 N N12 1 0.39859400 0.33926700 0.34139200 1 N N13 1 0.66073300 0.60140600 0.15860800 1 N N14 1 0.60140600 0.66073300 0.65860800 1 N N15 1 0.33926700 0.39859400 0.84139200 1 N N16 1 0.19828200 0.17049600 0.27044400 1 N N17 1 0.82950400 0.80171800 0.22955600 1 N N18 1 0.80171800 0.82950400 0.72955600 1 N N19 1 0.17049600 0.19828200 0.77044400 1 N N20 1 0.20203500 0.72869900 0.46688500 1 N N21 1 0.27130100 0.79796500 0.03311500 1 " 29961,mp-29961,False,0.08862706272727472,-0.28900824969696776,2001,"# generated using pymatgen data_Sr(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26022495 _cell_length_b 7.26022495 _cell_length_c 8.34308496 _cell_angle_alpha 83.36001387 _cell_angle_beta 83.36001387 _cell_angle_gamma 51.73534831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(C2N3)2 _chemical_formula_sum 'Sr2 C8 N12' _cell_volume 342.42726164 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.09158800 0.90841200 0.75000000 1 Sr Sr1 1 0.90841200 0.09158800 0.25000000 1 C C2 1 0.53166500 0.29265100 0.90892800 1 C C3 1 0.70734900 0.46833500 0.59107200 1 C C4 1 0.30089500 0.24631800 0.31254400 1 C C5 1 0.75368200 0.69910500 0.18745600 1 C C6 1 0.69910500 0.75368200 0.68745600 1 C C7 1 0.24631800 0.30089500 0.81254400 1 C C8 1 0.29265100 0.53166500 0.40892800 1 C C9 1 0.46833500 0.70734900 0.09107200 1 N N10 1 0.79597500 0.28523600 0.53640800 1 N N11 1 0.71476400 0.20402500 0.96359200 1 N N12 1 0.40748700 0.32993300 0.34589600 1 N N13 1 0.67006700 0.59251300 0.15410400 1 N N14 1 0.59251300 0.67006700 0.65410400 1 N N15 1 0.32993300 0.40748700 0.84589600 1 N N16 1 0.21956900 0.15892400 0.27760200 1 N N17 1 0.84107600 0.78043100 0.22239800 1 N N18 1 0.78043100 0.84107600 0.72239800 1 N N19 1 0.15892400 0.21956900 0.77760200 1 N N20 1 0.20402500 0.71476400 0.46359200 1 N N21 1 0.28523600 0.79597500 0.03640800 1 " 29964,mp-29964,False,0.0,-1.6167387722727269,2001,"# generated using pymatgen data_La3(TaN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.49780834 _cell_length_b 10.49780834 _cell_length_c 10.49780834 _cell_angle_alpha 157.53962906 _cell_angle_beta 157.53962906 _cell_angle_gamma 31.97405234 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3(TaN3)2 _chemical_formula_sum 'La3 Ta2 N6' _cell_volume 168.72742948 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.18054500 0.18054500 0.00000000 1 La La1 1 0.81945500 0.81945500 0.00000000 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Ta Ta3 1 0.60107000 0.60107000 0.00000000 1 Ta Ta4 1 0.39893000 0.39893000 0.00000000 1 N N5 1 0.08553600 0.58553600 0.50000000 1 N N6 1 0.58553600 0.08553600 0.50000000 1 N N7 1 0.91446400 0.41446400 0.50000000 1 N N8 1 0.41446400 0.91446400 0.50000000 1 N N9 1 0.69803800 0.69803800 0.00000000 1 N N10 1 0.30196200 0.30196200 0.00000000 1 " 29966,mp-29966,False,0.0,-0.8316942483333337,2001,"# generated using pymatgen data_NOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22127900 _cell_length_b 4.47802600 _cell_length_c 10.50463600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NOF _chemical_formula_sum 'N4 O4 F4' _cell_volume 198.56910400 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.34237200 0.50949900 0.89918100 1 N N1 1 0.84237200 0.99050100 0.10081900 1 N N2 1 0.15762800 0.49050100 0.39918100 1 N N3 1 0.65762800 0.00949900 0.60081900 1 O O4 1 0.89496100 0.96897400 0.64940800 1 O O5 1 0.10503900 0.46897400 0.85059200 1 O O6 1 0.39496100 0.53102600 0.35059200 1 O O7 1 0.60503900 0.03102600 0.14940800 1 F F8 1 0.53882100 0.35184200 0.62715500 1 F F9 1 0.03882100 0.14815800 0.37284500 1 F F10 1 0.46117900 0.85184200 0.87284500 1 F F11 1 0.96117900 0.64815800 0.12715500 1 " 16750,mp-16750,False,0.0,-0.38047989333333376,2001,"# generated using pymatgen data_HoCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60710168 _cell_length_b 4.60710168 _cell_length_c 7.34617000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999540 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCuPb _chemical_formula_sum 'Ho2 Cu2 Pb2' _cell_volume 135.03527113 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.98453500 1 Ho Ho1 1 0.00000000 0.00000000 0.48453500 1 Cu Cu2 1 0.66666700 0.33333300 0.31415100 1 Cu Cu3 1 0.33333300 0.66666700 0.81415100 1 Pb Pb4 1 0.33333300 0.66666700 0.21581400 1 Pb Pb5 1 0.66666700 0.33333300 0.71581400 1 " 16751,mp-16751,False,0.0,-0.37082236833333343,2001,"# generated using pymatgen data_ErCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59633486 _cell_length_b 4.59633486 _cell_length_c 7.32036300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001236 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCuPb _chemical_formula_sum 'Er2 Cu2 Pb2' _cell_volume 133.93266696 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00330900 1 Er Er1 1 0.00000000 0.00000000 0.50330900 1 Cu Cu2 1 0.66666700 0.33333300 0.33402200 1 Cu Cu3 1 0.33333300 0.66666700 0.83402200 1 Pb Pb4 1 0.33333300 0.66666700 0.23466900 1 Pb Pb5 1 0.66666700 0.33333300 0.73466900 1 " 29972,mp-29972,False,0.031054494528085286,-1.0220351820833329,2001,"# generated using pymatgen data_Nd2P3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77051900 _cell_length_b 4.19155200 _cell_length_c 16.71815043 _cell_angle_alpha 75.96092710 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2P3Au _chemical_formula_sum 'Nd8 P12 Au4' _cell_volume 528.25459338 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.10478400 0.44076600 0.29881500 1 Nd Nd1 1 0.73129700 0.25808900 0.47487800 1 Nd Nd2 1 0.76870300 0.25808900 0.97487800 1 Nd Nd3 1 0.26870300 0.74191100 0.52512200 1 Nd Nd4 1 0.89521600 0.55923400 0.70118500 1 Nd Nd5 1 0.39521600 0.44076600 0.79881500 1 Nd Nd6 1 0.60478400 0.55923400 0.20118500 1 Nd Nd7 1 0.23129700 0.74191100 0.02512200 1 P P8 1 0.61632100 0.65558600 0.58597500 1 P P9 1 0.11632100 0.34441400 0.91402500 1 P P10 1 0.38367900 0.34441400 0.41402500 1 P P11 1 0.88367900 0.65558600 0.08597500 1 P P12 1 0.53603100 0.82137800 0.90655000 1 P P13 1 0.03603100 0.17862200 0.59345000 1 P P14 1 0.46396900 0.17862200 0.09345000 1 P P15 1 0.96396900 0.82137800 0.40655000 1 P P16 1 0.70490600 0.99229200 0.79907800 1 P P17 1 0.79509400 0.99229200 0.29907800 1 P P18 1 0.29509400 0.00770800 0.20092200 1 P P19 1 0.20490600 0.00770800 0.70092200 1 Au Au20 1 0.48234400 0.90980700 0.34532600 1 Au Au21 1 0.98234400 0.09019300 0.15467400 1 Au Au22 1 0.51765600 0.09019300 0.65467400 1 Au Au23 1 0.01765600 0.90980700 0.84532600 1 " 16753,mp-16753,False,0.0,-0.3322900216666665,2001,"# generated using pymatgen data_LuCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57031261 _cell_length_b 4.57031261 _cell_length_c 7.25051800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000884 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuCuPb _chemical_formula_sum 'Lu2 Cu2 Pb2' _cell_volume 131.15699021 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.99704600 1 Lu Lu1 1 0.00000000 0.00000000 0.49704600 1 Cu Cu2 1 0.66666700 0.33333300 0.33091100 1 Cu Cu3 1 0.33333300 0.66666700 0.83091100 1 Pb Pb4 1 0.33333300 0.66666700 0.22904300 1 Pb Pb5 1 0.66666700 0.33333300 0.72904300 1 " 29973,mp-29973,False,0.0,-0.7041277483333328,2001,"# generated using pymatgen data_SrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.10432526 _cell_length_b 7.10432526 _cell_length_c 6.76051263 _cell_angle_alpha 85.33752173 _cell_angle_beta 85.33752173 _cell_angle_gamma 31.00260545 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrN _chemical_formula_sum 'Sr4 N4' _cell_volume 175.12447187 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.64639700 0.64639700 0.09356500 1 Sr Sr1 1 0.35360300 0.35360300 0.90643500 1 Sr Sr2 1 0.84706000 0.84706000 0.38936800 1 Sr Sr3 1 0.15294000 0.15294000 0.61063200 1 N N4 1 0.97744100 0.97744100 0.08242200 1 N N5 1 0.02255900 0.02255900 0.91757800 1 N N6 1 0.75351200 0.75351200 0.74912000 1 N N7 1 0.24648800 0.24648800 0.25088000 1 " 29975,mp-29975,False,0.0,-1.2547679210773808,2001,"# generated using pymatgen data_K3BS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27674000 _cell_length_b 10.32282900 _cell_length_c 12.75391421 _cell_angle_alpha 67.88177750 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3BS3 _chemical_formula_sum 'K12 B4 S12' _cell_volume 765.55975720 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.72695100 0.46863100 0.40790600 1 K K1 1 0.22695100 0.53136900 0.09209400 1 K K2 1 0.27304900 0.53136900 0.59209400 1 K K3 1 0.77304900 0.46863100 0.90790600 1 K K4 1 0.83197300 0.76534600 0.11047900 1 K K5 1 0.33197300 0.23465400 0.38952100 1 K K6 1 0.16802700 0.23465400 0.88952100 1 K K7 1 0.66802700 0.76534600 0.61047900 1 K K8 1 0.55571600 0.09934200 0.14978000 1 K K9 1 0.05571600 0.90065800 0.35022000 1 K K10 1 0.44428400 0.90065800 0.85022000 1 K K11 1 0.94428400 0.09934200 0.64978000 1 B B12 1 0.87111800 0.26835900 0.24055000 1 B B13 1 0.37111800 0.73164100 0.25945000 1 B B14 1 0.12888200 0.73164100 0.75945000 1 B B15 1 0.62888200 0.26835900 0.74055000 1 S S16 1 0.70362400 0.42175600 0.16858300 1 S S17 1 0.20362400 0.57824400 0.33141700 1 S S18 1 0.29637600 0.57824400 0.83141700 1 S S19 1 0.79637600 0.42175600 0.66858300 1 S S20 1 0.82798500 0.16228700 0.39105700 1 S S21 1 0.32798500 0.83771300 0.10894300 1 S S22 1 0.17201500 0.83771300 0.60894300 1 S S23 1 0.67201500 0.16228700 0.89105700 1 S S24 1 0.42523900 0.21318700 0.66153900 1 S S25 1 0.92523900 0.78681300 0.83846100 1 S S26 1 0.57476100 0.78681300 0.33846100 1 S S27 1 0.07476100 0.21318700 0.16153900 1 " 29976,mp-29976,False,0.0,-1.1638671697424054,2001,"# generated using pymatgen data_Na3BS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83143939 _cell_length_b 6.83143939 _cell_length_c 8.44995169 _cell_angle_alpha 65.82252828 _cell_angle_beta 65.82252828 _cell_angle_gamma 58.69666747 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3BS3 _chemical_formula_sum 'Na6 B2 S6' _cell_volume 297.43037020 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.38159900 0.81201700 0.99562900 1 Na Na1 1 0.81201700 0.38159900 0.49562900 1 Na Na2 1 0.00000000 0.50000000 0.00000000 1 Na Na3 1 0.50000000 0.00000000 0.50000000 1 Na Na4 1 0.61840100 0.18798300 0.00437100 1 Na Na5 1 0.18798300 0.61840100 0.50437100 1 B B6 1 0.92193100 0.07806900 0.25000000 1 B B7 1 0.07806900 0.92193100 0.75000000 1 S S8 1 0.07736600 0.19280300 0.74681900 1 S S9 1 0.80719700 0.92263400 0.75318100 1 S S10 1 0.92263400 0.80719700 0.25318100 1 S S11 1 0.19280300 0.07736600 0.24681900 1 S S12 1 0.35607800 0.64392200 0.75000000 1 S S13 1 0.64392200 0.35607800 0.25000000 1 " 29977,mp-29977,False,0.0,-1.2429140733630955,2001,"# generated using pymatgen data_Rb3BS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46961800 _cell_length_b 10.53230100 _cell_length_c 13.24064854 _cell_angle_alpha 75.47350081 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3BS3 _chemical_formula_sum 'Rb12 B4 S12' _cell_volume 873.37499577 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.64308700 0.25205600 0.50800800 1 Rb Rb1 1 0.14308700 0.74794400 0.99199200 1 Rb Rb2 1 0.35691300 0.74794400 0.49199200 1 Rb Rb3 1 0.85691300 0.25205600 0.00800800 1 Rb Rb4 1 0.28609700 0.02770600 0.14112600 1 Rb Rb5 1 0.78609700 0.97229400 0.35887400 1 Rb Rb6 1 0.71390300 0.97229400 0.85887400 1 Rb Rb7 1 0.21390300 0.02770600 0.64112600 1 Rb Rb8 1 0.43762100 0.40512200 0.19575600 1 Rb Rb9 1 0.93762100 0.59487800 0.30424400 1 Rb Rb10 1 0.56237900 0.59487800 0.80424400 1 Rb Rb11 1 0.06237900 0.40512200 0.69575600 1 B B12 1 0.11703300 0.23413900 0.37226500 1 B B13 1 0.61703300 0.76586100 0.12773500 1 B B14 1 0.88296700 0.76586100 0.62773500 1 B B15 1 0.38296700 0.23413900 0.87226500 1 S S16 1 0.92435200 0.28568500 0.26727500 1 S S17 1 0.42435200 0.71431500 0.23272500 1 S S18 1 0.07564800 0.71431500 0.73272500 1 S S19 1 0.57564800 0.28568500 0.76727500 1 S S20 1 0.28452100 0.09109500 0.37782600 1 S S21 1 0.78452100 0.90890500 0.12217400 1 S S22 1 0.71547900 0.90890500 0.62217400 1 S S23 1 0.21547900 0.09109500 0.87782600 1 S S24 1 0.35304900 0.33025600 0.96956500 1 S S25 1 0.85304900 0.66974400 0.53043500 1 S S26 1 0.64695100 0.66974400 0.03043500 1 S S27 1 0.14695100 0.33025600 0.46956500 1 " 29978,mp-29978,False,0.00010398630434238498,-4.118833869057971,2001,"# generated using pymatgen data_Sr5Al2F16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.36031434 _cell_length_b 7.36031434 _cell_length_c 14.30435500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.93740187 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Al2F16 _chemical_formula_sum 'Sr10 Al4 F32' _cell_volume 684.61732757 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.71775900 1 Sr Sr1 1 0.00000000 0.00000000 0.28224100 1 Sr Sr2 1 0.50000000 0.50000000 0.78224100 1 Sr Sr3 1 0.50000000 0.50000000 0.21775900 1 Sr Sr4 1 0.50000000 0.50000000 0.50000000 1 Sr Sr5 1 0.00000000 0.00000000 0.00000000 1 Sr Sr6 1 0.00000000 0.50000000 0.62684300 1 Sr Sr7 1 0.50000000 0.00000000 0.37315700 1 Sr Sr8 1 0.50000000 0.00000000 0.87315700 1 Sr Sr9 1 0.00000000 0.50000000 0.12684300 1 Al Al10 1 0.50000000 0.00000000 0.62180900 1 Al Al11 1 0.00000000 0.50000000 0.37819100 1 Al Al12 1 0.00000000 0.50000000 0.87819100 1 Al Al13 1 0.50000000 0.00000000 0.12180900 1 F F14 1 0.51787300 0.18092400 0.71277700 1 F F15 1 0.48212700 0.81907600 0.71277700 1 F F16 1 0.18092400 0.51787300 0.28722300 1 F F17 1 0.81907600 0.48212700 0.28722300 1 F F18 1 0.98212700 0.31907600 0.78722300 1 F F19 1 0.01787300 0.68092400 0.78722300 1 F F20 1 0.31907600 0.98212700 0.21277700 1 F F21 1 0.68092400 0.01787300 0.21277700 1 F F22 1 0.21561400 0.88189700 0.62231300 1 F F23 1 0.78438600 0.11810300 0.62231300 1 F F24 1 0.88189700 0.21561400 0.37768700 1 F F25 1 0.11810300 0.78438600 0.37768700 1 F F26 1 0.28438600 0.61810300 0.87768700 1 F F27 1 0.71561400 0.38189700 0.87768700 1 F F28 1 0.66941900 0.00047800 0.02986700 1 F F29 1 0.33058100 0.99952200 0.02986700 1 F F30 1 0.00047800 0.66941900 0.97013300 1 F F31 1 0.99952200 0.33058100 0.97013300 1 F F32 1 0.83058100 0.49952200 0.47013300 1 F F33 1 0.16941900 0.50047800 0.47013300 1 F F34 1 0.49952200 0.83058100 0.52986700 1 F F35 1 0.50047800 0.16941900 0.52986700 1 F F36 1 0.86324000 0.75778900 0.14612900 1 F F37 1 0.13676000 0.24221100 0.14612900 1 F F38 1 0.75778900 0.86324000 0.85387100 1 F F39 1 0.24221100 0.13676000 0.85387100 1 F F40 1 0.63676000 0.74221100 0.35387100 1 F F41 1 0.36324000 0.25778900 0.35387100 1 F F42 1 0.74221100 0.63676000 0.64612900 1 F F43 1 0.25778900 0.36324000 0.64612900 1 F F44 1 0.38189700 0.71561400 0.12231300 1 F F45 1 0.61810300 0.28438600 0.12231300 1 " 29979,mp-29979,False,0.01798497526785603,-0.6649151089285711,2001,"# generated using pymatgen data_Nb3B3C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.54130075 _cell_length_b 14.54130075 _cell_length_c 3.14221500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 167.04405781 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3B3C _chemical_formula_sum 'Nb6 B6 C2' _cell_volume 148.96402366 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.54676300 0.45323700 0.25000000 1 Nb Nb1 1 0.45323700 0.54676300 0.75000000 1 Nb Nb2 1 0.21258300 0.78741700 0.25000000 1 Nb Nb3 1 0.78741700 0.21258300 0.75000000 1 Nb Nb4 1 0.63789000 0.36211000 0.75000000 1 Nb Nb5 1 0.36211000 0.63789000 0.25000000 1 B B6 1 0.98455200 0.01544800 0.25000000 1 B B7 1 0.01544800 0.98455200 0.75000000 1 B B8 1 0.11211300 0.88788700 0.25000000 1 B B9 1 0.88788700 0.11211300 0.75000000 1 B B10 1 0.92096000 0.07904000 0.25000000 1 B B11 1 0.07904000 0.92096000 0.75000000 1 C C12 1 0.28778700 0.71221300 0.25000000 1 C C13 1 0.71221300 0.28778700 0.75000000 1 " 29980,mp-29980,False,0.05015280493055663,-0.5935705797222224,2001,"# generated using pymatgen data_Nb4B3C2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.01891597 _cell_length_b 19.01891597 _cell_length_c 3.15409800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 170.18072903 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb4B3C2 _chemical_formula_sum 'Nb8 B6 C4' _cell_volume 194.56974630 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.53579100 0.46420900 0.25000000 1 Nb Nb1 1 0.46420900 0.53579100 0.75000000 1 Nb Nb2 1 0.60544300 0.39455700 0.75000000 1 Nb Nb3 1 0.39455700 0.60544300 0.25000000 1 Nb Nb4 1 0.71946300 0.28053700 0.75000000 1 Nb Nb5 1 0.28053700 0.71946300 0.25000000 1 Nb Nb6 1 0.16213600 0.83786400 0.25000000 1 Nb Nb7 1 0.83786400 0.16213600 0.75000000 1 B B8 1 0.08541300 0.91458700 0.25000000 1 B B9 1 0.91458700 0.08541300 0.75000000 1 B B10 1 0.93972000 0.06028000 0.25000000 1 B B11 1 0.06028000 0.93972000 0.75000000 1 B B12 1 0.98821600 0.01178400 0.25000000 1 B B13 1 0.01178400 0.98821600 0.75000000 1 C C14 1 0.66171500 0.33828500 0.75000000 1 C C15 1 0.33828500 0.66171500 0.25000000 1 C C16 1 0.77978100 0.22021900 0.75000000 1 C C17 1 0.22021900 0.77978100 0.25000000 1 " 29950,mp-29950,False,0.0,-1.7160979959090914,2001,"# generated using pymatgen data_Nb3Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83140365 _cell_length_b 6.83140365 _cell_length_c 13.74890000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999658 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb3Cl8 _chemical_formula_sum 'Nb6 Cl16' _cell_volume 555.67197554 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.05681200 0.52840600 0.75335000 1 Nb Nb1 1 0.47159400 0.52840600 0.75335000 1 Nb Nb2 1 0.47159400 0.94318800 0.75335000 1 Nb Nb3 1 0.52840600 0.47159400 0.24665000 1 Nb Nb4 1 0.94318800 0.47159400 0.24665000 1 Nb Nb5 1 0.52840600 0.05681200 0.24665000 1 Cl Cl6 1 0.16965200 0.33930300 0.63302400 1 Cl Cl7 1 0.66069700 0.83034800 0.63302400 1 Cl Cl8 1 0.16965200 0.83034800 0.63302400 1 Cl Cl9 1 0.83034800 0.66069700 0.36697600 1 Cl Cl10 1 0.83034800 0.16965200 0.36697600 1 Cl Cl11 1 0.33930300 0.16965200 0.36697600 1 Cl Cl12 1 0.66666700 0.33333300 0.11280700 1 Cl Cl13 1 0.33333300 0.66666700 0.88719300 1 Cl Cl14 1 0.33333300 0.66666700 0.34461200 1 Cl Cl15 1 0.66666700 0.33333300 0.65538800 1 Cl Cl16 1 0.66831800 0.83415900 0.14813800 1 Cl Cl17 1 0.16584100 0.83415900 0.14813800 1 Cl Cl18 1 0.16584100 0.33168200 0.14813800 1 Cl Cl19 1 0.83415900 0.16584100 0.85186200 1 Cl Cl20 1 0.33168200 0.16584100 0.85186200 1 Cl Cl21 1 0.83415900 0.66831800 0.85186200 1 " 29982,mp-29982,False,0.011226739140626663,-0.6496364515625004,2001,"# generated using pymatgen data_Nb7(B2C)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.76258740 _cell_length_b 16.76258740 _cell_length_c 3.26336600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 169.22112723 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb7(B2C)3 _chemical_formula_sum 'Nb7 B6 C3' _cell_volume 171.48804231 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.70950400 0.29049600 0.00000000 1 Nb Nb1 1 0.29049600 0.70950400 0.00000000 1 Nb Nb2 1 0.56715200 0.43284800 0.50000000 1 Nb Nb3 1 0.43284800 0.56715200 0.50000000 1 Nb Nb4 1 0.13059100 0.86940900 0.00000000 1 Nb Nb5 1 0.86940900 0.13059100 0.00000000 1 Nb Nb6 1 0.00000000 0.00000000 0.00000000 1 B B7 1 0.65247600 0.34752400 0.50000000 1 B B8 1 0.34752400 0.65247600 0.50000000 1 B B9 1 0.76345100 0.23654900 0.50000000 1 B B10 1 0.23654900 0.76345100 0.50000000 1 B B11 1 0.18159500 0.81840500 0.50000000 1 B B12 1 0.81840500 0.18159500 0.50000000 1 C C13 1 0.06612200 0.93387800 0.00000000 1 C C14 1 0.50000000 0.50000000 0.50000000 1 C C15 1 0.93387800 0.06612200 0.00000000 1 " 29946,mp-29946,False,0.0,-1.1360069243749997,2001,"# generated using pymatgen data_IO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62821700 _cell_length_b 5.77842200 _cell_length_c 7.96609800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IO2F _chemical_formula_sum 'I4 O8 F4' _cell_volume 259.07513541 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.30328800 0.39494000 0.66153000 1 I I1 1 0.80328800 0.10506000 0.33847000 1 I I2 1 0.69671200 0.89494000 0.83847000 1 I I3 1 0.19671200 0.60506000 0.16153000 1 O O4 1 0.40773600 0.33802000 0.45281500 1 O O5 1 0.90773600 0.16198000 0.54718500 1 O O6 1 0.59226400 0.83802000 0.04718500 1 O O7 1 0.09226400 0.66198000 0.95281500 1 O O8 1 0.56001500 0.55824600 0.74148700 1 O O9 1 0.93998500 0.44175400 0.24148700 1 O O10 1 0.43998500 0.05824600 0.75851300 1 O O11 1 0.06001500 0.94175400 0.25851300 1 F F12 1 0.36721400 0.32946200 0.08754600 1 F F13 1 0.63278600 0.82946200 0.41245400 1 F F14 1 0.86721400 0.17053800 0.91245400 1 F F15 1 0.13278600 0.67053800 0.58754600 1 " 29941,mp-29941,False,0.0,-0.4232954633333333,2001,"# generated using pymatgen data_Sc2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.32514162 _cell_length_b 3.32514162 _cell_length_c 5.66827400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999236 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2C _chemical_formula_sum 'Sc2 C1' _cell_volume 54.27524512 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.66666700 0.33333300 0.71756800 1 Sc Sc1 1 0.33333300 0.66666700 0.28243200 1 C C2 1 0.00000000 0.00000000 0.50000000 1 " 29828,mp-29828,False,0.01061049154929572,-0.645499055111111,2001,"# generated using pymatgen data_K2Cu2Te5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95441065 _cell_length_b 6.95441065 _cell_length_c 12.18505900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.24080175 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Cu2Te5 _chemical_formula_sum 'K4 Cu4 Te10' _cell_volume 545.47172868 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.79605500 0.20394500 0.00000000 1 K K1 1 0.20394500 0.79605500 0.00000000 1 K K2 1 0.20394500 0.79605500 0.50000000 1 K K3 1 0.79605500 0.20394500 0.50000000 1 Cu Cu4 1 0.46216500 0.68429700 0.75000000 1 Cu Cu5 1 0.31570300 0.53783500 0.25000000 1 Cu Cu6 1 0.53783500 0.31570300 0.25000000 1 Cu Cu7 1 0.68429700 0.46216500 0.75000000 1 Te Te8 1 0.34630800 0.34630800 0.43361000 1 Te Te9 1 0.06354700 0.44961000 0.75000000 1 Te Te10 1 0.44961000 0.06354700 0.75000000 1 Te Te11 1 0.55039000 0.93645300 0.25000000 1 Te Te12 1 0.02484800 0.02484800 0.75000000 1 Te Te13 1 0.97515200 0.97515200 0.25000000 1 Te Te14 1 0.65369200 0.65369200 0.93361000 1 Te Te15 1 0.34630800 0.34630800 0.06639000 1 Te Te16 1 0.65369200 0.65369200 0.56639000 1 Te Te17 1 0.93645300 0.55039000 0.25000000 1 " 16638,mp-16638,False,0.0,-0.19388784799999997,2001,"# generated using pymatgen data_Nd2MgCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84244800 _cell_length_b 7.84244800 _cell_length_c 3.80604600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2MgCu2 _chemical_formula_sum 'Nd4 Mg2 Cu4' _cell_volume 234.08701753 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.32849000 0.82849000 0.50000000 1 Nd Nd1 1 0.82849000 0.67151000 0.50000000 1 Nd Nd2 1 0.17151000 0.32849000 0.50000000 1 Nd Nd3 1 0.67151000 0.17151000 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Cu Cu6 1 0.12079700 0.62079700 0.00000000 1 Cu Cu7 1 0.62079700 0.87920300 0.00000000 1 Cu Cu8 1 0.87920300 0.37920300 0.00000000 1 Cu Cu9 1 0.37920300 0.12079700 0.00000000 1 " 16641,mp-16641,False,0.0,-0.71015992375,2001,"# generated using pymatgen data_YbSn2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98153212 _cell_length_b 5.98153212 _cell_length_c 7.55748300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.41125793 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbSn2Pd _chemical_formula_sum 'Yb2 Sn4 Pd2' _cell_volume 186.43265770 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.42888100 0.57111900 0.25000000 1 Yb Yb1 1 0.57111900 0.42888100 0.75000000 1 Sn Sn2 1 0.85997800 0.14002200 0.54361300 1 Sn Sn3 1 0.14002200 0.85997800 0.45638700 1 Sn Sn4 1 0.85997800 0.14002200 0.95638600 1 Sn Sn5 1 0.14002200 0.85997800 0.04361300 1 Pd Pd6 1 0.29746500 0.70253500 0.75000000 1 Pd Pd7 1 0.70253500 0.29746500 0.25000000 1 " 29836,mp-29836,False,0.0,-2.365621159465517,2001,"# generated using pymatgen data_Na3HoCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31403300 _cell_length_b 6.91755500 _cell_length_c 12.30634428 _cell_angle_alpha 56.56285329 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3HoCl6 _chemical_formula_sum 'Na6 Ho2 Cl12' _cell_volume 519.58923723 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.57634500 0.28440800 0.23999600 1 Na Na1 1 0.07634500 0.71559200 0.26000400 1 Na Na2 1 0.00000000 0.50000000 0.00000000 1 Na Na3 1 0.50000000 0.50000000 0.50000000 1 Na Na4 1 0.42365500 0.71559200 0.76000400 1 Na Na5 1 0.92365500 0.28440800 0.73999600 1 Ho Ho6 1 0.00000000 0.00000000 0.50000000 1 Ho Ho7 1 0.50000000 0.00000000 0.00000000 1 Cl Cl8 1 0.93517000 0.09969700 0.26225100 1 Cl Cl9 1 0.30403800 0.24667800 0.42141900 1 Cl Cl10 1 0.80403800 0.75332200 0.07858100 1 Cl Cl11 1 0.69596200 0.75332200 0.57858100 1 Cl Cl12 1 0.32167600 0.62254700 0.06415000 1 Cl Cl13 1 0.82167600 0.37745300 0.43585000 1 Cl Cl14 1 0.67832400 0.37745300 0.93585000 1 Cl Cl15 1 0.17832400 0.62254700 0.56415000 1 Cl Cl16 1 0.06483000 0.90030300 0.73774900 1 Cl Cl17 1 0.56483000 0.09969700 0.76225100 1 Cl Cl18 1 0.19596200 0.24667800 0.92141900 1 Cl Cl19 1 0.43517000 0.90030300 0.23774900 1 " 29839,mp-29839,False,0.0,-1.5801496434179692,2001,"# generated using pymatgen data_Bi2SeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76626423 _cell_length_b 8.76626423 _cell_length_c 11.61300800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 142.95451547 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2SeO5 _chemical_formula_sum 'Bi8 Se4 O20' _cell_volume 537.64301444 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.77201500 0.27201500 0.61438600 1 Bi Bi1 1 0.27201500 0.77201500 0.38561400 1 Bi Bi2 1 0.24181200 0.74181200 0.87139500 1 Bi Bi3 1 0.74181200 0.24181200 0.12860500 1 Bi Bi4 1 0.90177200 0.07132900 0.39081700 1 Bi Bi5 1 0.07132900 0.90177200 0.60918300 1 Bi Bi6 1 0.40177200 0.57132900 0.60918300 1 Bi Bi7 1 0.57132900 0.40177200 0.39081700 1 Se Se8 1 0.39401500 0.57254100 0.14343300 1 Se Se9 1 0.57254100 0.39401500 0.85656700 1 Se Se10 1 0.89401500 0.07254100 0.85656700 1 Se Se11 1 0.07254100 0.89401500 0.14343300 1 O O12 1 0.12543200 0.43961100 0.20787300 1 O O13 1 0.43961100 0.12543200 0.79212700 1 O O14 1 0.62543200 0.93961100 0.79212700 1 O O15 1 0.93961100 0.62543200 0.20787300 1 O O16 1 0.56198200 0.88684500 0.49251500 1 O O17 1 0.88684500 0.56198200 0.50748500 1 O O18 1 0.06198200 0.38684500 0.50748500 1 O O19 1 0.38684500 0.06198200 0.49251500 1 O O20 1 0.13530900 0.63530900 0.69916400 1 O O21 1 0.63530900 0.13530900 0.30083600 1 O O22 1 0.54599000 0.84763100 0.07961300 1 O O23 1 0.84763100 0.54599000 0.92038700 1 O O24 1 0.17364400 0.06661700 0.26609600 1 O O25 1 0.06661700 0.17364400 0.73390400 1 O O26 1 0.67364400 0.56661700 0.73390400 1 O O27 1 0.56661700 0.67364400 0.26609600 1 O O28 1 0.26597700 0.26597700 0.50000000 1 O O29 1 0.76597700 0.76597700 0.50000000 1 O O30 1 0.34763100 0.04599000 0.07961300 1 O O31 1 0.04599000 0.34763100 0.92038700 1 " 669458,mp-669458,False,0.0,-1.2145204620566505,2001,"# generated using pymatgen data_Cs3Bi2I9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64940895 _cell_length_b 8.64940895 _cell_length_c 22.00995998 _cell_angle_alpha 89.44690146 _cell_angle_beta 89.44690146 _cell_angle_gamma 119.84295665 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Bi2I9 _chemical_formula_sum 'Cs6 Bi4 I18' _cell_volume 1427.99688971 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.99721700 0.00278300 0.75000000 1 Cs Cs1 1 0.66642300 0.33072700 0.07744700 1 Cs Cs2 1 0.00278300 0.99721700 0.25000000 1 Cs Cs3 1 0.33072700 0.66642300 0.57744700 1 Cs Cs4 1 0.33357700 0.66927300 0.92255300 1 Cs Cs5 1 0.66927300 0.33357700 0.42255300 1 Bi Bi6 1 0.65402200 0.32356300 0.65575800 1 Bi Bi7 1 0.34597800 0.67643700 0.34424200 1 Bi Bi8 1 0.32356300 0.65402200 0.15575800 1 Bi Bi9 1 0.67643700 0.34597800 0.84424200 1 I I10 1 0.64779900 0.81383400 0.07504900 1 I I11 1 0.35220100 0.18616600 0.92495100 1 I I12 1 0.49605000 0.99938800 0.75681700 1 I I13 1 0.18638700 0.85398600 0.41712600 1 I I14 1 0.85398600 0.18638700 0.91712600 1 I I15 1 0.81383400 0.64779900 0.57504900 1 I I16 1 0.81361300 0.14601400 0.58287400 1 I I17 1 0.31010800 0.15132000 0.58934300 1 I I18 1 0.50395000 0.00061200 0.24318300 1 I I19 1 0.00061200 0.50395000 0.74318300 1 I I20 1 0.14601400 0.81361300 0.08287400 1 I I21 1 0.99938800 0.49605000 0.25681700 1 I I22 1 0.49719300 0.50280700 0.75000000 1 I I23 1 0.84868000 0.68989200 0.91065700 1 I I24 1 0.15132000 0.31010800 0.08934300 1 I I25 1 0.68989200 0.84868000 0.41065700 1 I I26 1 0.50280700 0.49719300 0.25000000 1 I I27 1 0.18616600 0.35220100 0.42495100 1 " 669455,mp-669455,False,0.0,-0.7853290361428573,2001,"# generated using pymatgen data_Ga4Hg11(AsBr4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92999975 _cell_length_b 7.92999975 _cell_length_c 23.32367110 _cell_angle_alpha 82.50138229 _cell_angle_beta 82.50138229 _cell_angle_gamma 59.36331946 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga4Hg11(AsBr4)4 _chemical_formula_sum 'Ga4 Hg11 As4 Br16' _cell_volume 1247.65925326 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.63870800 0.63870800 0.10959800 1 Ga Ga1 1 0.36129200 0.36129200 0.89040200 1 Ga Ga2 1 0.75919700 0.75919700 0.61401200 1 Ga Ga3 1 0.24080300 0.24080300 0.38598800 1 Hg Hg4 1 0.03164800 0.03164800 0.88360600 1 Hg Hg5 1 0.76647600 0.76647600 0.28301300 1 Hg Hg6 1 0.47081500 0.47081500 0.55733500 1 Hg Hg7 1 0.73299800 0.23500600 0.72077800 1 Hg Hg8 1 0.26700200 0.76499400 0.27922200 1 Hg Hg9 1 0.76499400 0.26700200 0.27922200 1 Hg Hg10 1 0.23500600 0.73299800 0.72077800 1 Hg Hg11 1 0.52918500 0.52918500 0.44266500 1 Hg Hg12 1 0.96835200 0.96835200 0.11639400 1 Hg Hg13 1 0.00000000 0.00000000 0.00000000 1 Hg Hg14 1 0.23352400 0.23352400 0.71698700 1 As As15 1 0.94286200 0.94286200 0.23139700 1 As As16 1 0.05713800 0.05713800 0.76860300 1 As As17 1 0.58641200 0.58641200 0.33006400 1 As As18 1 0.41358800 0.41358800 0.66993600 1 Br Br19 1 0.53353600 0.04924500 0.85083200 1 Br Br20 1 0.07139500 0.07139500 0.42071500 1 Br Br21 1 0.53109100 0.53109100 0.85106000 1 Br Br22 1 0.43412600 0.93001800 0.58493600 1 Br Br23 1 0.73753400 0.73753400 0.71667500 1 Br Br24 1 0.33703900 0.33703900 0.99091700 1 Br Br25 1 0.46646400 0.95075500 0.14916800 1 Br Br26 1 0.95075500 0.46646400 0.14916800 1 Br Br27 1 0.46890900 0.46890900 0.14894000 1 Br Br28 1 0.56587400 0.06998200 0.41506400 1 Br Br29 1 0.66296100 0.66296100 0.00908300 1 Br Br30 1 0.93001800 0.43412600 0.58493600 1 Br Br31 1 0.26246600 0.26246600 0.28332500 1 Br Br32 1 0.06998200 0.56587400 0.41506400 1 Br Br33 1 0.92860500 0.92860500 0.57928500 1 Br Br34 1 0.04924500 0.53353600 0.85083200 1 " 669448,mp-669448,False,0.5636291390909092,0.20885797545454662,2001,"# generated using pymatgen data_Ba(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.33084200 _cell_length_b 11.59074200 _cell_length_c 16.09384500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(C2N3)2 _chemical_formula_sum 'Ba4 C16 N24' _cell_volume 807.87355679 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.36878800 0.21412700 1 Ba Ba1 1 0.25000000 0.13121200 0.71412700 1 Ba Ba2 1 0.75000000 0.86878800 0.28587300 1 Ba Ba3 1 0.75000000 0.63121200 0.78587300 1 C C4 1 0.25000000 0.86867900 0.54423900 1 C C5 1 0.25000000 0.37398000 0.56497000 1 C C6 1 0.25000000 0.25060800 0.43776200 1 C C7 1 0.75000000 0.74939200 0.56223800 1 C C8 1 0.25000000 0.12602000 0.06497000 1 C C9 1 0.75000000 0.62602000 0.43503000 1 C C10 1 0.25000000 0.83819000 0.67840100 1 C C11 1 0.75000000 0.87398000 0.93503000 1 C C12 1 0.75000000 0.36867900 0.95576100 1 C C13 1 0.75000000 0.16181000 0.32159900 1 C C14 1 0.75000000 0.75060800 0.06223800 1 C C15 1 0.75000000 0.33819000 0.82159900 1 C C16 1 0.75000000 0.13132100 0.45576100 1 C C17 1 0.25000000 0.24939200 0.93776200 1 C C18 1 0.25000000 0.63132100 0.04423900 1 C C19 1 0.25000000 0.66181000 0.17840100 1 N N20 1 0.25000000 0.58333000 0.12202400 1 N N21 1 0.75000000 0.38874500 0.03054800 1 N N22 1 0.75000000 0.93136300 0.87442300 1 N N23 1 0.25000000 0.43136300 0.62557700 1 N N24 1 0.75000000 0.81569100 0.00291300 1 N N25 1 0.25000000 0.31569100 0.49708700 1 N N26 1 0.75000000 0.68430900 0.50291300 1 N N27 1 0.25000000 0.87622700 0.39382500 1 N N28 1 0.75000000 0.41667000 0.87797600 1 N N29 1 0.25000000 0.18430900 0.99708700 1 N N30 1 0.75000000 0.12377300 0.60617500 1 N N31 1 0.75000000 0.23152300 0.26679000 1 N N32 1 0.25000000 0.88874500 0.46945200 1 N N33 1 0.75000000 0.08333000 0.37797600 1 N N34 1 0.25000000 0.91667000 0.62202400 1 N N35 1 0.25000000 0.73152300 0.23321000 1 N N36 1 0.25000000 0.76847700 0.73321000 1 N N37 1 0.75000000 0.37622700 0.10617500 1 N N38 1 0.25000000 0.61125500 0.96945200 1 N N39 1 0.75000000 0.26847700 0.76679000 1 N N40 1 0.25000000 0.62377300 0.89382500 1 N N41 1 0.75000000 0.56863700 0.37442300 1 N N42 1 0.75000000 0.11125500 0.53054800 1 N N43 1 0.25000000 0.06863700 0.12557700 1 " 669425,mp-669425,False,0.0,-1.1521896656458332,2001,"# generated using pymatgen data_Cu3BiSe2IO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46661500 _cell_length_b 7.44800900 _cell_length_c 9.82356800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3BiSe2IO8 _chemical_formula_sum 'Cu6 Bi2 Se4 I2 O16' _cell_volume 473.13650102 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.20477900 0.00000000 1 Cu Cu1 1 0.50000000 0.79522100 0.50000000 1 Cu Cu2 1 0.25000000 0.00000000 0.25000000 1 Cu Cu3 1 0.75000000 0.00000000 0.75000000 1 Cu Cu4 1 0.75000000 0.00000000 0.25000000 1 Cu Cu5 1 0.25000000 0.00000000 0.75000000 1 Bi Bi6 1 0.00000000 0.75873500 0.00000000 1 Bi Bi7 1 0.50000000 0.24126500 0.50000000 1 Se Se8 1 0.50000000 0.61536600 0.19328000 1 Se Se9 1 0.00000000 0.38463400 0.30672000 1 Se Se10 1 0.50000000 0.61536600 0.80672000 1 Se Se11 1 0.00000000 0.38463400 0.69328000 1 I I12 1 0.00000000 0.82917200 0.50000000 1 I I13 1 0.50000000 0.17082800 0.00000000 1 O O14 1 0.78942200 0.24091800 0.66488700 1 O O15 1 0.71057800 0.75908200 0.16488700 1 O O16 1 0.00000000 0.00818700 0.13573000 1 O O17 1 0.50000000 0.99181300 0.63573000 1 O O18 1 0.50000000 0.59307300 0.63266900 1 O O19 1 0.28942200 0.75908200 0.83511300 1 O O20 1 0.21057800 0.24091800 0.66488700 1 O O21 1 0.00000000 0.40692700 0.13266900 1 O O22 1 0.28942200 0.75908200 0.16488700 1 O O23 1 0.21057800 0.24091800 0.33511300 1 O O24 1 0.50000000 0.59307300 0.36733100 1 O O25 1 0.50000000 0.99181300 0.36427000 1 O O26 1 0.71057800 0.75908200 0.83511300 1 O O27 1 0.00000000 0.00818700 0.86427000 1 O O28 1 0.78942200 0.24091800 0.33511300 1 O O29 1 0.00000000 0.40692700 0.86733100 1 " 29909,mp-29909,False,0.0,-2.2719838604545455,2001,"# generated using pymatgen data_Ba4I6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.06984166 _cell_length_b 11.06984166 _cell_length_c 8.62625500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999799 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4I6O _chemical_formula_sum 'Ba8 I12 O2' _cell_volume 915.45236448 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.79552000 0.59104000 0.12996500 1 Ba Ba1 1 0.20448000 0.79552000 0.62996500 1 Ba Ba2 1 0.59104000 0.79552000 0.62996500 1 Ba Ba3 1 0.40896000 0.20448000 0.12996500 1 Ba Ba4 1 0.79552000 0.20448000 0.12996500 1 Ba Ba5 1 0.20448000 0.40896000 0.62996500 1 Ba Ba6 1 0.66666700 0.33333300 0.52373500 1 Ba Ba7 1 0.33333300 0.66666700 0.02373500 1 I I8 1 0.86056900 0.72113800 0.51079400 1 I I9 1 0.13943100 0.86056900 0.01079400 1 I I10 1 0.72113800 0.86056900 0.01079400 1 I I11 1 0.27886200 0.13943100 0.51079400 1 I I12 1 0.86056900 0.13943100 0.51079400 1 I I13 1 0.13943100 0.27886200 0.01079400 1 I I14 1 0.53318300 0.46681700 0.82713700 1 I I15 1 0.06636700 0.53318300 0.32713700 1 I I16 1 0.46681700 0.93363300 0.32713700 1 I I17 1 0.53318300 0.06636700 0.82713700 1 I I18 1 0.93363300 0.46681700 0.82713700 1 I I19 1 0.46681700 0.53318300 0.32713700 1 O O20 1 0.66666700 0.33333300 0.22446600 1 O O21 1 0.33333300 0.66666700 0.72446600 1 " 29910,mp-29910,False,0.0,-2.1863997846969694,2001,"# generated using pymatgen data_Sr4I6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.61946931 _cell_length_b 10.61946931 _cell_length_c 8.20692800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999571 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4I6O _chemical_formula_sum 'Sr8 I12 O2' _cell_volume 801.52468528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.58616400 0.79308200 0.48910000 1 Sr Sr1 1 0.79308200 0.20691800 0.98910000 1 Sr Sr2 1 0.66666700 0.33333300 0.37621600 1 Sr Sr3 1 0.20691800 0.41383600 0.48910000 1 Sr Sr4 1 0.20691800 0.79308200 0.48910000 1 Sr Sr5 1 0.79308200 0.58616400 0.98910000 1 Sr Sr6 1 0.41383600 0.20691800 0.98910000 1 Sr Sr7 1 0.33333300 0.66666700 0.87621600 1 I I8 1 0.92773200 0.46386600 0.68219000 1 I I9 1 0.53613400 0.07226800 0.68219000 1 I I10 1 0.07226800 0.53613400 0.18219000 1 I I11 1 0.53613400 0.46386600 0.68219000 1 I I12 1 0.27261500 0.13630700 0.36367400 1 I I13 1 0.13630700 0.27261500 0.86367400 1 I I14 1 0.13630700 0.86369300 0.86367400 1 I I15 1 0.86369300 0.13630700 0.36367400 1 I I16 1 0.86369300 0.72738500 0.36367400 1 I I17 1 0.72738500 0.86369300 0.86367400 1 I I18 1 0.46386600 0.53613400 0.18219000 1 I I19 1 0.46386600 0.92773200 0.18219000 1 O O20 1 0.66666700 0.33333300 0.08221400 1 O O21 1 0.33333300 0.66666700 0.58221400 1 " 29911,mp-29911,False,0.0,-1.6753842462500004,2001,"# generated using pymatgen data_Ba3Sb2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15433100 _cell_length_b 12.61564000 _cell_length_c 12.91947400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Sb2O _chemical_formula_sum 'Ba12 Sb8 O4' _cell_volume 840.09117839 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.24364600 0.75863500 1 Ba Ba1 1 0.50000000 0.75635400 0.24136500 1 Ba Ba2 1 0.50000000 0.74364600 0.74136500 1 Ba Ba3 1 0.50000000 0.25635400 0.25863500 1 Ba Ba4 1 0.00000000 0.17994900 0.98270400 1 Ba Ba5 1 0.00000000 0.82005100 0.01729600 1 Ba Ba6 1 0.00000000 0.67994900 0.51729600 1 Ba Ba7 1 0.00000000 0.32005100 0.48270400 1 Ba Ba8 1 0.00000000 0.47114900 0.82851200 1 Ba Ba9 1 0.00000000 0.52885100 0.17148800 1 Ba Ba10 1 0.00000000 0.97114900 0.67148800 1 Ba Ba11 1 0.00000000 0.02885100 0.32851200 1 Sb Sb12 1 0.50000000 0.98846500 0.88795600 1 Sb Sb13 1 0.50000000 0.48846500 0.61204400 1 Sb Sb14 1 0.50000000 0.51153500 0.38795600 1 Sb Sb15 1 0.50000000 0.01153500 0.11204400 1 Sb Sb16 1 0.50000000 0.11239300 0.52139400 1 Sb Sb17 1 0.50000000 0.88760700 0.47860600 1 Sb Sb18 1 0.50000000 0.61239300 0.97860600 1 Sb Sb19 1 0.50000000 0.38760700 0.02139400 1 O O20 1 0.00000000 0.27047500 0.80586000 1 O O21 1 0.00000000 0.72952500 0.19414000 1 O O22 1 0.00000000 0.77047500 0.69414000 1 O O23 1 0.00000000 0.22952500 0.30586000 1 " 29914,mp-29914,False,0.0,-0.7449685590909095,2001,"# generated using pymatgen data_Er7(NiTe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.28476252 _cell_length_b 9.28476252 _cell_length_c 9.28476252 _cell_angle_alpha 156.20050317 _cell_angle_beta 118.34962350 _cell_angle_gamma 67.05708485 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er7(NiTe)2 _chemical_formula_sum 'Er7 Ni2 Te2' _cell_volume 282.00094906 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.18209700 0.50000000 0.68209700 1 Er Er1 1 0.24546900 0.18511100 0.06035800 1 Er Er2 1 0.87524800 0.81488900 0.06035800 1 Er Er3 1 0.55718200 0.14647600 0.41070600 1 Er Er4 1 0.26423000 0.85352400 0.41070600 1 Er Er5 1 0.63032700 0.36650100 0.26382700 1 Er Er6 1 0.89732600 0.63349900 0.26382700 1 Ni Ni7 1 0.49051800 0.73705400 0.75346400 1 Ni Ni8 1 0.01640900 0.26294600 0.75346400 1 Te Te9 1 0.91675500 0.00000000 0.91675500 1 Te Te10 1 0.51907900 0.50000000 0.01907900 1 " 16744,mp-16744,False,0.0,-0.3570552801282055,2001,"# generated using pymatgen data_Y(Al5Fe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75854359 _cell_length_b 6.75854359 _cell_length_c 8.97543500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.20199060 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(Al5Fe)2 _chemical_formula_sum 'Y2 Al20 Fe4' _cell_volume 406.74453166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.12584100 0.87415900 0.25000000 1 Y Y1 1 0.87415900 0.12584100 0.75000000 1 Al Al2 1 0.58541200 0.86564600 0.25000000 1 Al Al3 1 0.41458800 0.13435400 0.75000000 1 Al Al4 1 0.86564600 0.58541200 0.75000000 1 Al Al5 1 0.13435400 0.41458800 0.25000000 1 Al Al6 1 0.47818200 0.21984100 0.25000000 1 Al Al7 1 0.52181800 0.78015900 0.75000000 1 Al Al8 1 0.21984100 0.47818200 0.75000000 1 Al Al9 1 0.78015900 0.52181800 0.25000000 1 Al Al10 1 0.15837300 0.84162700 0.90282800 1 Al Al11 1 0.84162700 0.15837300 0.40282800 1 Al Al12 1 0.84162700 0.15837300 0.09717200 1 Al Al13 1 0.15837300 0.84162700 0.59717200 1 Al Al14 1 0.37478000 0.62522000 0.45108800 1 Al Al15 1 0.62522000 0.37478000 0.95108800 1 Al Al16 1 0.62522000 0.37478000 0.54891200 1 Al Al17 1 0.37478000 0.62522000 0.04891200 1 Al Al18 1 0.22736600 0.22736600 0.50000000 1 Al Al19 1 0.77263400 0.77263400 0.00000000 1 Al Al20 1 0.77263400 0.77263400 0.50000000 1 Al Al21 1 0.22736600 0.22736600 0.00000000 1 Fe Fe22 1 0.50000000 0.00000000 0.50000000 1 Fe Fe23 1 0.50000000 0.00000000 0.00000000 1 Fe Fe24 1 0.00000000 0.50000000 0.50000000 1 Fe Fe25 1 0.00000000 0.50000000 0.00000000 1 " 29938,mp-29938,False,0.0,-0.6049241979999997,2001,"# generated using pymatgen data_Ba(GaSb)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.51779600 _cell_length_b 10.40841900 _cell_length_c 25.87914700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(GaSb)2 _chemical_formula_sum 'Ba8 Ga16 Sb16' _cell_volume 1216.91807247 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.72189300 0.53811800 1 Ba Ba1 1 0.25000000 0.27810700 0.46188200 1 Ba Ba2 1 0.25000000 0.22189300 0.96188200 1 Ba Ba3 1 0.75000000 0.77810700 0.03811800 1 Ba Ba4 1 0.25000000 0.95066700 0.70814500 1 Ba Ba5 1 0.75000000 0.04933300 0.29185500 1 Ba Ba6 1 0.75000000 0.45066700 0.79185500 1 Ba Ba7 1 0.25000000 0.54933300 0.20814500 1 Ga Ga8 1 0.25000000 0.60297400 0.96582500 1 Ga Ga9 1 0.75000000 0.39702600 0.03417500 1 Ga Ga10 1 0.75000000 0.10297400 0.53417500 1 Ga Ga11 1 0.25000000 0.89702600 0.46582500 1 Ga Ga12 1 0.75000000 0.79715000 0.78491100 1 Ga Ga13 1 0.25000000 0.20285000 0.21508900 1 Ga Ga14 1 0.25000000 0.29715000 0.71508900 1 Ga Ga15 1 0.75000000 0.70285000 0.28491100 1 Ga Ga16 1 0.75000000 0.32304700 0.57873000 1 Ga Ga17 1 0.25000000 0.67695300 0.42127000 1 Ga Ga18 1 0.75000000 0.03274000 0.81832900 1 Ga Ga19 1 0.25000000 0.96726000 0.18167100 1 Ga Ga20 1 0.25000000 0.53274000 0.68167100 1 Ga Ga21 1 0.75000000 0.46726000 0.31832900 1 Ga Ga22 1 0.25000000 0.82304700 0.92127000 1 Ga Ga23 1 0.75000000 0.17695300 0.07873000 1 Sb Sb24 1 0.25000000 0.02567500 0.07826500 1 Sb Sb25 1 0.75000000 0.97432500 0.92173500 1 Sb Sb26 1 0.75000000 0.52567500 0.42173500 1 Sb Sb27 1 0.25000000 0.47432500 0.57826500 1 Sb Sb28 1 0.25000000 0.51762500 0.07058500 1 Sb Sb29 1 0.75000000 0.48237500 0.92941500 1 Sb Sb30 1 0.75000000 0.01762500 0.42941500 1 Sb Sb31 1 0.25000000 0.98237500 0.57058500 1 Sb Sb32 1 0.25000000 0.18650000 0.81454100 1 Sb Sb33 1 0.75000000 0.81350000 0.18545900 1 Sb Sb34 1 0.25000000 0.69975000 0.82927900 1 Sb Sb35 1 0.75000000 0.30025000 0.17072100 1 Sb Sb36 1 0.75000000 0.19975000 0.67072100 1 Sb Sb37 1 0.25000000 0.80025000 0.32927900 1 Sb Sb38 1 0.75000000 0.68650000 0.68545900 1 Sb Sb39 1 0.25000000 0.31350000 0.31454100 1 " 16745,mp-16745,False,0.0,-0.35332373888888924,2001,"# generated using pymatgen data_ErAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51017086 _cell_length_b 7.51017086 _cell_length_c 4.55563700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000758 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAgPb _chemical_formula_sum 'Er3 Ag3 Pb3' _cell_volume 222.52527435 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.56875900 0.00000000 0.50000000 1 Er Er1 1 0.43124100 0.43124100 0.50000000 1 Er Er2 1 0.00000000 0.56875900 0.50000000 1 Ag Ag3 1 0.75393600 0.75393600 0.00000000 1 Ag Ag4 1 0.00000000 0.24606400 0.00000000 1 Ag Ag5 1 0.24606400 0.00000000 0.00000000 1 Pb Pb6 1 0.00000000 0.00000000 0.50000000 1 Pb Pb7 1 0.33333300 0.66666700 0.00000000 1 Pb Pb8 1 0.66666700 0.33333300 0.00000000 1 " 29939,mp-29939,False,0.024717781611519385,-0.585632174803922,2001,"# generated using pymatgen data_Nb9As7Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.79421763 _cell_length_b 16.79421763 _cell_length_c 3.59794100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999855 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb9As7Pd _chemical_formula_sum 'Nb27 As21 Pd3' _cell_volume 878.82869546 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.46663300 0.75454600 0.00000000 1 Nb Nb1 1 0.24545400 0.71208700 0.00000000 1 Nb Nb2 1 0.02946000 0.67453800 0.00000000 1 Nb Nb3 1 0.32546200 0.35492200 0.00000000 1 Nb Nb4 1 0.50496400 0.57718600 0.00000000 1 Nb Nb5 1 0.64507800 0.97054000 0.00000000 1 Nb Nb6 1 0.31414000 0.20245800 0.50000000 1 Nb Nb7 1 0.88831800 0.68586000 0.50000000 1 Nb Nb8 1 0.79754200 0.11168200 0.50000000 1 Nb Nb9 1 0.87345800 0.00494800 0.00000000 1 Nb Nb10 1 0.99505200 0.86851000 0.00000000 1 Nb Nb11 1 0.13149000 0.12654200 0.00000000 1 Nb Nb12 1 0.68257000 0.79912800 0.00000000 1 Nb Nb13 1 0.20087200 0.88344200 0.00000000 1 Nb Nb14 1 0.11655800 0.31743000 0.00000000 1 Nb Nb15 1 0.35595500 0.02995100 0.50000000 1 Nb Nb16 1 0.42281400 0.92777700 0.00000000 1 Nb Nb17 1 0.07222300 0.49503600 0.00000000 1 Nb Nb18 1 0.92773100 0.50541600 0.50000000 1 Nb Nb19 1 0.49458400 0.42231500 0.50000000 1 Nb Nb20 1 0.57768500 0.07226900 0.50000000 1 Nb Nb21 1 0.75397200 0.28759400 0.50000000 1 Nb Nb22 1 0.71240600 0.46637700 0.50000000 1 Nb Nb23 1 0.53362300 0.24602800 0.50000000 1 Nb Nb24 1 0.97004900 0.32600400 0.50000000 1 Nb Nb25 1 0.67399600 0.64404500 0.50000000 1 Nb Nb26 1 0.28791300 0.53336700 0.00000000 1 As As27 1 0.00000000 0.00000000 0.50000000 1 As As28 1 0.33333300 0.66666700 0.50000000 1 As As29 1 0.66666700 0.33333300 0.00000000 1 As As30 1 0.88472700 0.37352000 0.00000000 1 As As31 1 0.62648000 0.51120600 0.00000000 1 As As32 1 0.48879400 0.11527300 0.00000000 1 As As33 1 0.71045200 0.15715800 0.00000000 1 As As34 1 0.84284200 0.55329400 0.00000000 1 As As35 1 0.44670600 0.28954800 0.00000000 1 As As36 1 0.92709100 0.19518200 0.00000000 1 As As37 1 0.80481800 0.73190900 0.00000000 1 As As38 1 0.26809100 0.07290900 0.00000000 1 As As39 1 0.51218200 0.88561100 0.50000000 1 As As40 1 0.11438900 0.62657100 0.50000000 1 As As41 1 0.37342900 0.48781800 0.50000000 1 As As42 1 0.73695400 0.93048100 0.50000000 1 As As43 1 0.06951900 0.80647300 0.50000000 1 As As44 1 0.19352700 0.26304600 0.50000000 1 As As45 1 0.55278700 0.70962200 0.50000000 1 As As46 1 0.29037800 0.84316500 0.50000000 1 As As47 1 0.15683500 0.44721300 0.50000000 1 Pd Pd48 1 0.84483100 0.85045100 0.50000000 1 Pd Pd49 1 0.14954900 0.99437900 0.50000000 1 Pd Pd50 1 0.00562100 0.15516900 0.50000000 1 " 16747,mp-16747,False,0.00491310611111162,-0.29888074444444374,2001,"# generated using pymatgen data_LuAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46249590 _cell_length_b 7.46249590 _cell_length_c 4.53460900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999914 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAgPb _chemical_formula_sum 'Lu3 Ag3 Pb3' _cell_volume 218.69491873 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.56782800 0.00000000 0.50000000 1 Lu Lu1 1 0.43217200 0.43217200 0.50000000 1 Lu Lu2 1 0.00000000 0.56782800 0.50000000 1 Ag Ag3 1 0.75392100 0.75392100 0.00000000 1 Ag Ag4 1 0.00000000 0.24607900 0.00000000 1 Ag Ag5 1 0.24607900 0.00000000 0.00000000 1 Pb Pb6 1 0.00000000 0.00000000 0.50000000 1 Pb Pb7 1 0.33333300 0.66666700 0.00000000 1 Pb Pb8 1 0.66666700 0.33333300 0.00000000 1 " 29940,mp-29940,False,0.0,-1.7946473347916665,2001,"# generated using pymatgen data_SbClF10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99957500 _cell_length_b 8.37174500 _cell_length_c 15.43880500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbClF10 _chemical_formula_sum 'Sb4 Cl4 F40' _cell_volume 775.44350025 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.09193800 0.75000000 0.64215900 1 Sb Sb1 1 0.09193800 0.25000000 0.85784100 1 Sb Sb2 1 0.90806200 0.25000000 0.35784100 1 Sb Sb3 1 0.90806200 0.75000000 0.14215900 1 Cl Cl4 1 0.58902500 0.75000000 0.83925100 1 Cl Cl5 1 0.58902500 0.25000000 0.66074900 1 Cl Cl6 1 0.41097500 0.25000000 0.16074900 1 Cl Cl7 1 0.41097500 0.75000000 0.33925100 1 F F8 1 0.41029500 0.44992800 0.15682600 1 F F9 1 0.41029500 0.55007200 0.34317400 1 F F10 1 0.58970500 0.94992800 0.84317400 1 F F11 1 0.58970500 0.05007200 0.65682600 1 F F12 1 0.16537400 0.75000000 0.22100100 1 F F13 1 0.16537400 0.25000000 0.27899900 1 F F14 1 0.83462600 0.25000000 0.77899900 1 F F15 1 0.83462600 0.75000000 0.72100100 1 F F16 1 0.10467000 0.75000000 0.04524400 1 F F17 1 0.10467000 0.25000000 0.45475600 1 F F18 1 0.89533000 0.25000000 0.95475600 1 F F19 1 0.89533000 0.75000000 0.54524400 1 F F20 1 0.71628100 0.75000000 0.24524500 1 F F21 1 0.71628100 0.25000000 0.25475500 1 F F22 1 0.28371900 0.25000000 0.75475500 1 F F23 1 0.28371900 0.75000000 0.74524500 1 F F24 1 0.91084600 0.97709100 0.14644600 1 F F25 1 0.91084600 0.02290900 0.35355400 1 F F26 1 0.08915400 0.47709100 0.85355400 1 F F27 1 0.08915400 0.52290900 0.64644600 1 F F28 1 0.08915400 0.02290900 0.85355400 1 F F29 1 0.08915400 0.97709100 0.64644600 1 F F30 1 0.91084600 0.52290900 0.14644600 1 F F31 1 0.91084600 0.47709100 0.35355400 1 F F32 1 0.64864000 0.75000000 0.07104300 1 F F33 1 0.64864000 0.25000000 0.42895700 1 F F34 1 0.35136000 0.25000000 0.92895700 1 F F35 1 0.35136000 0.75000000 0.57104300 1 F F36 1 0.58970500 0.55007200 0.84317400 1 F F37 1 0.58970500 0.44992800 0.65682600 1 F F38 1 0.41029500 0.05007200 0.15682600 1 F F39 1 0.41029500 0.94992800 0.34317400 1 F F40 1 0.59511300 0.75000000 0.41365400 1 F F41 1 0.59511300 0.25000000 0.08634600 1 F F42 1 0.40488700 0.25000000 0.58634600 1 F F43 1 0.40488700 0.75000000 0.91365400 1 F F44 1 0.19517700 0.75000000 0.39960100 1 F F45 1 0.19517700 0.25000000 0.10039900 1 F F46 1 0.80482300 0.25000000 0.60039900 1 F F47 1 0.80482300 0.75000000 0.89960100 1 " 29945,mp-29945,False,0.0,-2.5216190476190468,2001,"# generated using pymatgen data_Tb2Mo4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.74701000 _cell_length_b 6.95517300 _cell_length_c 10.83996383 _cell_angle_alpha 74.99952988 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Mo4O15 _chemical_formula_sum 'Tb4 Mo8 O30' _cell_volume 709.82289785 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.52352700 0.20677900 0.22534300 1 Tb Tb1 1 0.02352700 0.79322100 0.27465700 1 Tb Tb2 1 0.47647300 0.79322100 0.77465700 1 Tb Tb3 1 0.97647300 0.20677900 0.72534300 1 Mo Mo4 1 0.25714500 0.08039400 0.99004500 1 Mo Mo5 1 0.75714500 0.91960600 0.50995500 1 Mo Mo6 1 0.74285500 0.91960600 0.00995500 1 Mo Mo7 1 0.24285500 0.08039400 0.49004500 1 Mo Mo8 1 0.90576100 0.38303700 0.15550500 1 Mo Mo9 1 0.40576100 0.61696300 0.34449500 1 Mo Mo10 1 0.09423900 0.61696300 0.84449500 1 Mo Mo11 1 0.59423900 0.38303700 0.65550500 1 O O12 1 0.16627400 0.88561700 0.10033800 1 O O13 1 0.66627400 0.11438300 0.39966200 1 O O14 1 0.83372600 0.11438300 0.89966200 1 O O15 1 0.33372600 0.88561700 0.60033800 1 O O16 1 0.97299100 0.45584100 0.28906400 1 O O17 1 0.47299100 0.54415900 0.21093600 1 O O18 1 0.02700900 0.54415900 0.71093600 1 O O19 1 0.52700900 0.45584100 0.78906400 1 O O20 1 0.37242600 0.97261000 0.89921900 1 O O21 1 0.87242600 0.02739000 0.60078100 1 O O22 1 0.62757400 0.02739000 0.10078100 1 O O23 1 0.12757400 0.97261000 0.39921900 1 O O24 1 0.50000000 0.50000000 0.50000000 1 O O25 1 0.00000000 0.50000000 0.00000000 1 O O26 1 0.36357700 0.24120500 0.38346700 1 O O27 1 0.86357700 0.75879500 0.11653300 1 O O28 1 0.63642300 0.75879500 0.61653300 1 O O29 1 0.13642300 0.24120500 0.88346700 1 O O30 1 0.77603700 0.38552300 0.65065700 1 O O31 1 0.27603700 0.61447700 0.84934300 1 O O32 1 0.22396300 0.61447700 0.34934300 1 O O33 1 0.72396300 0.38552300 0.15065700 1 O O34 1 0.14985800 0.21866300 0.58096800 1 O O35 1 0.64985800 0.78133700 0.91903200 1 O O36 1 0.85014200 0.78133700 0.41903200 1 O O37 1 0.35014200 0.21866300 0.08096800 1 O O38 1 0.55186400 0.12715900 0.68490500 1 O O39 1 0.05186400 0.87284100 0.81509500 1 O O40 1 0.44813600 0.87284100 0.31509500 1 O O41 1 0.94813600 0.12715900 0.18490500 1 " 16969,mp-16969,False,0.0,-3.8635811565625016,2001,"# generated using pymatgen data_Lu2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.88268494 _cell_length_b 7.88268494 _cell_length_c 10.28811137 _cell_angle_alpha 61.31669944 _cell_angle_beta 61.31669944 _cell_angle_gamma 50.08516105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2SiO5 _chemical_formula_sum 'Lu8 Si4 O20' _cell_volume 415.85999554 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.52289300 0.75965200 0.66084100 1 Lu Lu1 1 0.24034800 0.47710700 0.83915900 1 Lu Lu2 1 0.47710700 0.24034800 0.33915900 1 Lu Lu3 1 0.75965200 0.52289300 0.16084100 1 Lu Lu4 1 0.29506600 0.78147800 0.02863200 1 Lu Lu5 1 0.21852200 0.70493400 0.47136800 1 Lu Lu6 1 0.70493400 0.21852200 0.97136800 1 Lu Lu7 1 0.78147800 0.29506600 0.52863200 1 Si Si8 1 0.90982900 0.72508700 0.30601300 1 Si Si9 1 0.27491300 0.09017100 0.19398700 1 Si Si10 1 0.09017100 0.27491300 0.69398700 1 Si Si11 1 0.72508700 0.90982900 0.80601300 1 O O12 1 0.42114000 0.61148700 0.60435900 1 O O13 1 0.38851300 0.57886000 0.89564100 1 O O14 1 0.57886000 0.38851300 0.39564100 1 O O15 1 0.61148700 0.42114000 0.10435900 1 O O16 1 0.72030600 0.87397700 0.43372800 1 O O17 1 0.12602300 0.27969400 0.06627200 1 O O18 1 0.27969400 0.12602300 0.56627200 1 O O19 1 0.87397700 0.72030600 0.93372800 1 O O20 1 0.85200900 0.54986900 0.32137500 1 O O21 1 0.45013100 0.14799100 0.17862500 1 O O22 1 0.14799100 0.45013100 0.67862500 1 O O23 1 0.54986900 0.85200900 0.82137500 1 O O24 1 0.89764500 0.92568500 0.63399000 1 O O25 1 0.07431500 0.10235500 0.86601000 1 O O26 1 0.10235500 0.07431500 0.36601000 1 O O27 1 0.92568500 0.89764500 0.13399000 1 O O28 1 0.58957700 0.16628400 0.83064900 1 O O29 1 0.83371600 0.41042300 0.66935100 1 O O30 1 0.41042300 0.83371600 0.16935100 1 O O31 1 0.16628400 0.58957700 0.33064900 1 " 30197,mp-30197,False,0.0,-2.4983506788999996,2001,"# generated using pymatgen data_K3ErCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82128600 _cell_length_b 12.79713500 _cell_length_c 13.23078249 _cell_angle_alpha 69.93592137 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3ErCl6 _chemical_formula_sum 'K12 Er4 Cl24' _cell_volume 1243.89915838 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.57529300 0.89044000 0.82371600 1 K K1 1 0.07529300 0.60956000 0.17628400 1 K K2 1 0.42470700 0.10956000 0.17628400 1 K K3 1 0.92470700 0.39044000 0.82371600 1 K K4 1 0.05407700 0.73277200 0.81093900 1 K K5 1 0.55407700 0.76722800 0.18906100 1 K K6 1 0.94592300 0.26722800 0.18906100 1 K K7 1 0.44592300 0.23277200 0.81093900 1 K K8 1 0.46360300 0.62958200 0.60868400 1 K K9 1 0.96360300 0.87041800 0.39131600 1 K K10 1 0.53639700 0.37041800 0.39131600 1 K K11 1 0.03639700 0.12958200 0.60868400 1 Er Er12 1 0.00000000 0.50000000 0.50000000 1 Er Er13 1 0.50000000 0.00000000 0.50000000 1 Er Er14 1 0.50000000 0.50000000 0.00000000 1 Er Er15 1 0.00000000 0.00000000 0.00000000 1 Cl Cl16 1 0.16784500 0.35044200 0.65203600 1 Cl Cl17 1 0.66784500 0.14955800 0.34796400 1 Cl Cl18 1 0.83215500 0.64955800 0.34796400 1 Cl Cl19 1 0.33215500 0.85044200 0.65203600 1 Cl Cl20 1 0.71001300 0.42597300 0.60613800 1 Cl Cl21 1 0.21001300 0.07402700 0.39386200 1 Cl Cl22 1 0.28998700 0.57402700 0.39386200 1 Cl Cl23 1 0.78998700 0.92597300 0.60613800 1 Cl Cl24 1 0.03214400 0.64256500 0.60005500 1 Cl Cl25 1 0.53214400 0.85743500 0.39994500 1 Cl Cl26 1 0.96785600 0.35743500 0.39994500 1 Cl Cl27 1 0.46785600 0.14256500 0.60005500 1 Cl Cl28 1 0.70324100 0.60640700 0.83852800 1 Cl Cl29 1 0.20324100 0.89359300 0.16147200 1 Cl Cl30 1 0.29675900 0.39359300 0.16147200 1 Cl Cl31 1 0.79675900 0.10640700 0.83852800 1 Cl Cl32 1 0.87141800 0.80955300 0.99690300 1 Cl Cl33 1 0.37141800 0.69044700 0.00309700 1 Cl Cl34 1 0.12858200 0.19044700 0.00309700 1 Cl Cl35 1 0.62858200 0.30955300 0.99690300 1 Cl Cl36 1 0.77125500 0.99863800 0.14468400 1 Cl Cl37 1 0.27125500 0.50136200 0.85531600 1 Cl Cl38 1 0.22874500 0.00136200 0.85531600 1 Cl Cl39 1 0.72874500 0.49863800 0.14468400 1 " 16974,mp-16974,False,0.059598340104230374,-2.591468917314815,2001,"# generated using pymatgen data_SrV6O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83296200 _cell_length_b 5.83296263 _cell_length_c 13.16231800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999642 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV6O11 _chemical_formula_sum 'Sr2 V12 O22' _cell_volume 387.82997097 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666700 0.33333300 0.75419300 1 Sr Sr1 1 0.33333300 0.66666700 0.25419300 1 V V2 1 0.33333300 0.66666700 0.75913500 1 V V3 1 0.66666700 0.33333300 0.25913500 1 V V4 1 0.00000000 0.00000000 0.85900400 1 V V5 1 0.00000000 0.00000000 0.35900400 1 V V6 1 0.00000000 0.00000000 0.65361600 1 V V7 1 0.00000000 0.00000000 0.15361600 1 V V8 1 0.49674700 0.50325300 0.50756700 1 V V9 1 0.99349400 0.49674700 0.00756700 1 V V10 1 0.50325300 0.00650600 0.00756700 1 V V11 1 0.49674700 0.99349400 0.50756700 1 V V12 1 0.00650600 0.50325300 0.50756700 1 V V13 1 0.50325300 0.49674700 0.00756700 1 O O14 1 0.33333300 0.66666700 0.92187100 1 O O15 1 0.66666700 0.33333300 0.42187100 1 O O16 1 0.33333300 0.66666700 0.59752900 1 O O17 1 0.66666700 0.33333300 0.09752900 1 O O18 1 0.84836900 0.15163100 0.25708200 1 O O19 1 0.69673800 0.84836900 0.75708200 1 O O20 1 0.15163100 0.30326200 0.75708200 1 O O21 1 0.84836900 0.69673800 0.25708200 1 O O22 1 0.30326200 0.15163100 0.25708200 1 O O23 1 0.15163100 0.84836900 0.75708200 1 O O24 1 0.82896600 0.17103400 0.92559900 1 O O25 1 0.65793300 0.82896600 0.42559900 1 O O26 1 0.17103400 0.34206700 0.42559900 1 O O27 1 0.82896600 0.65793300 0.92559900 1 O O28 1 0.17218800 0.82781200 0.08797000 1 O O29 1 0.34437500 0.17218800 0.58797000 1 O O30 1 0.82781200 0.65562500 0.58797000 1 O O31 1 0.17218800 0.34437500 0.08797000 1 O O32 1 0.65562500 0.82781200 0.08797000 1 O O33 1 0.82781200 0.17218800 0.58797000 1 O O34 1 0.17103400 0.82896600 0.42559900 1 O O35 1 0.34206700 0.17103400 0.92559900 1 " 1190785,mp-1190785,False,0.003361658181819216,-1.4606520412323667,2001,"# generated using pymatgen data_CsDy2Cu3S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31865959 _cell_length_b 7.31865959 _cell_length_c 16.88658100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.45744413 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDy2Cu3S5 _chemical_formula_sum 'Cs2 Dy4 Cu6 S10' _cell_volume 473.16854730 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.06479700 0.93520300 0.25000000 1 Cs Cs1 1 0.93520300 0.06479700 0.75000000 1 Dy Dy2 1 0.80782000 0.19218000 0.09098400 1 Dy Dy3 1 0.19218000 0.80782000 0.90901600 1 Dy Dy4 1 0.80782000 0.19218000 0.40901600 1 Dy Dy5 1 0.19218000 0.80782000 0.59098400 1 Cu Cu6 1 0.34288300 0.65711700 0.25000000 1 Cu Cu7 1 0.65711700 0.34288300 0.75000000 1 Cu Cu8 1 0.58371900 0.41628100 0.46398900 1 Cu Cu9 1 0.41628100 0.58371900 0.53601100 1 Cu Cu10 1 0.58371900 0.41628100 0.03601100 1 Cu Cu11 1 0.41628100 0.58371900 0.96398900 1 S S12 1 0.77072000 0.22928000 0.25000000 1 S S13 1 0.22928000 0.77072000 0.75000000 1 S S14 1 0.56200800 0.43799200 0.89287100 1 S S15 1 0.43799200 0.56200800 0.10712900 1 S S16 1 0.56200800 0.43799200 0.60712900 1 S S17 1 0.43799200 0.56200800 0.39287100 1 S S18 1 0.83013500 0.16986500 0.93158800 1 S S19 1 0.16986500 0.83013500 0.06841200 1 S S20 1 0.83013500 0.16986500 0.56841200 1 S S21 1 0.16986500 0.83013500 0.43158800 1 " 10948,mp-10948,False,0.25418562333333306,-3.0129935699999995,2001,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11412300 _cell_length_b 4.52716300 _cell_length_c 5.08124800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si4 O8' _cell_volume 94.63979593 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.50000000 0.75000000 0.65231100 1 Si Si1 1 0.00000000 0.25000000 0.84768900 1 Si Si2 1 0.50000000 0.25000000 0.34768900 1 Si Si3 1 0.00000000 0.75000000 0.15231100 1 O O4 1 0.26910100 0.57996900 0.38242200 1 O O5 1 0.76910100 0.42003100 0.11757800 1 O O6 1 0.23089900 0.07996900 0.11757800 1 O O7 1 0.73089900 0.92003100 0.38242200 1 O O8 1 0.26910100 0.07996900 0.61757800 1 O O9 1 0.76910100 0.92003100 0.88242200 1 O O10 1 0.23089900 0.57996900 0.88242200 1 O O11 1 0.73089900 0.42003100 0.61757800 1 " 10935,mp-10935,False,0.0038517012499985626,-3.3653211496731323,2001,"# generated using pymatgen data_NaErPO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66893758 _cell_length_b 5.66893758 _cell_length_c 6.50182419 _cell_angle_alpha 77.28592238 _cell_angle_beta 77.28592238 _cell_angle_gamma 75.58856960 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaErPO4F _chemical_formula_sum 'Na2 Er2 P2 O8 F2' _cell_volume 194.36586310 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.29279800 0.70720200 0.50000000 1 Na Na1 1 0.70720200 0.29279800 0.50000000 1 Er Er2 1 0.28294600 0.28294600 0.11613500 1 Er Er3 1 0.71705400 0.71705400 0.88386500 1 P P4 1 0.84574700 0.84574700 0.27613900 1 P P5 1 0.15425300 0.15425300 0.72386100 1 O O6 1 0.62727700 0.98020200 0.15461300 1 O O7 1 0.01979800 0.37272300 0.84538700 1 O O8 1 0.01902600 0.01902600 0.26969400 1 O O9 1 0.98097400 0.98097400 0.73030600 1 O O10 1 0.74313300 0.74313300 0.51020900 1 O O11 1 0.25686700 0.25686700 0.48979100 1 O O12 1 0.37272300 0.01979800 0.84538700 1 O O13 1 0.98020200 0.62727700 0.15461300 1 F F14 1 0.51775300 0.51775300 0.18738100 1 F F15 1 0.48224700 0.48224700 0.81261900 1 " 10933,mp-10933,False,0.0,-2.16255250125,2001,"# generated using pymatgen data_Nd2TeS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65871428 _cell_length_b 4.65871428 _cell_length_c 7.77316800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000402 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2TeS2 _chemical_formula_sum 'Nd2 Te1 S2' _cell_volume 146.10356753 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.66666700 0.33333300 0.73213600 1 Nd Nd1 1 0.33333300 0.66666700 0.26786400 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 0.33333300 0.66666700 0.63597600 1 S S4 1 0.66666700 0.33333300 0.36402400 1 " 10932,mp-10932,False,0.002362235925927436,-3.299752290208334,2001,"# generated using pymatgen data_ErSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.74636200 _cell_length_b 3.74636200 _cell_length_c 6.82639200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSF _chemical_formula_sum 'Er2 S2 F2' _cell_volume 95.80996974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.50000000 0.77183600 1 Er Er1 1 0.50000000 0.00000000 0.22816400 1 S S2 1 0.50000000 0.00000000 0.64300900 1 S S3 1 0.00000000 0.50000000 0.35699100 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1 " 10931,mp-10931,False,0.0,-3.306929836875001,2001,"# generated using pymatgen data_HoSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.76589800 _cell_length_b 3.76589800 _cell_length_c 6.84155500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSF _chemical_formula_sum 'Ho2 S2 F2' _cell_volume 97.02684918 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.77161700 1 Ho Ho1 1 0.50000000 0.00000000 0.22838300 1 S S2 1 0.50000000 0.00000000 0.64323300 1 S S3 1 0.00000000 0.50000000 0.35676700 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1 " 10930,mp-10930,False,0.0,-3.3219206302083335,2001,"# generated using pymatgen data_TbSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.80721100 _cell_length_b 3.80721100 _cell_length_c 6.87587800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSF _chemical_formula_sum 'Tb2 S2 F2' _cell_volume 99.66485872 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.77137000 1 Tb Tb1 1 0.50000000 0.00000000 0.22863000 1 S S2 1 0.50000000 0.00000000 0.64391300 1 S S3 1 0.00000000 0.50000000 0.35608700 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1 " 10928,mp-10928,False,0.022827574999998212,-0.7285511444642856,2001,"# generated using pymatgen data_BaC2(SN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37497357 _cell_length_b 6.37497357 _cell_length_c 8.74295010 _cell_angle_alpha 88.30418807 _cell_angle_beta 88.30418807 _cell_angle_gamma 64.65295746 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaC2(SN)2 _chemical_formula_sum 'Ba2 C4 S4 N4' _cell_volume 320.91324759 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.89872700 0.10127300 0.25000000 1 Ba Ba1 1 0.10127300 0.89872700 0.75000000 1 C C2 1 0.51950000 0.23642500 0.60502900 1 C C3 1 0.23642500 0.51950000 0.10502900 1 C C4 1 0.48050000 0.76357500 0.39497100 1 C C5 1 0.76357500 0.48050000 0.89497100 1 S S6 1 0.74543300 0.65803200 0.32757700 1 S S7 1 0.34196800 0.25456700 0.17242300 1 S S8 1 0.25456700 0.34196800 0.67242300 1 S S9 1 0.65803200 0.74543300 0.82757700 1 N N10 1 0.71429600 0.15692200 0.55682200 1 N N11 1 0.15692200 0.71429600 0.05682200 1 N N12 1 0.84307800 0.28570400 0.94317800 1 N N13 1 0.28570400 0.84307800 0.44317800 1 " 18082,mp-18082,False,0.0,-3.363153022792969,2001,"# generated using pymatgen data_Sm3Ti3(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90281000 _cell_length_b 9.87437400 _cell_length_c 13.53819451 _cell_angle_alpha 68.74634753 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Ti3(SeO4)2 _chemical_formula_sum 'Sm6 Ti6 Se4 O16' _cell_volume 486.24656142 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.25000000 0.41749700 0.91436800 1 Sm Sm1 1 0.75000000 0.58250300 0.08563200 1 Sm Sm2 1 0.75000000 0.40868600 0.41096700 1 Sm Sm3 1 0.25000000 0.59131400 0.58903300 1 Sm Sm4 1 0.25000000 0.95220300 0.16005500 1 Sm Sm5 1 0.75000000 0.04779700 0.83994500 1 Ti Ti6 1 0.25000000 0.19099600 0.60384200 1 Ti Ti7 1 0.75000000 0.68610300 0.76963600 1 Ti Ti8 1 0.25000000 0.04485700 0.41225200 1 Ti Ti9 1 0.75000000 0.95514300 0.58774800 1 Ti Ti10 1 0.75000000 0.80900400 0.39615800 1 Ti Ti11 1 0.25000000 0.31389700 0.23036400 1 Se Se12 1 0.25000000 0.60986000 0.25353600 1 Se Se13 1 0.75000000 0.39014000 0.74646400 1 Se Se14 1 0.25000000 0.83636300 0.98405000 1 Se Se15 1 0.75000000 0.16363700 0.01595000 1 O O16 1 0.25000000 0.39019500 0.52940900 1 O O17 1 0.75000000 0.60980500 0.47059100 1 O O18 1 0.75000000 0.17789600 0.57154100 1 O O19 1 0.25000000 0.82210400 0.42845900 1 O O20 1 0.25000000 0.25027200 0.39085100 1 O O21 1 0.75000000 0.74972800 0.60914900 1 O O22 1 0.25000000 0.12121700 0.25116000 1 O O23 1 0.75000000 0.87878300 0.74884000 1 O O24 1 0.25000000 0.44112200 0.08379700 1 O O25 1 0.75000000 0.55887800 0.91620300 1 O O26 1 0.25000000 0.64143900 0.76233700 1 O O27 1 0.25000000 0.00549700 0.57423700 1 O O28 1 0.25000000 0.12089000 0.74675300 1 O O29 1 0.75000000 0.87911000 0.25324700 1 O O30 1 0.75000000 0.35856100 0.23766300 1 O O31 1 0.75000000 0.99450300 0.42576300 1 " 10927,mp-10927,False,0.03902834510204123,-0.7075416404166666,2001,"# generated using pymatgen data_SrC2(SN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12468575 _cell_length_b 6.12468575 _cell_length_c 8.23792559 _cell_angle_alpha 89.10308421 _cell_angle_beta 89.10308421 _cell_angle_gamma 65.28795150 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrC2(SN)2 _chemical_formula_sum 'Sr2 C4 S4 N4' _cell_volume 280.67081302 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.90597200 0.09402800 0.75000000 1 Sr Sr1 1 0.09402800 0.90597200 0.25000000 1 C C2 1 0.52099400 0.24052300 0.10363500 1 C C3 1 0.24052300 0.52099400 0.60363500 1 C C4 1 0.47900600 0.75947700 0.89636500 1 C C5 1 0.75947700 0.47900600 0.39636500 1 S S6 1 0.75223600 0.64938900 0.82564600 1 S S7 1 0.35061100 0.24776400 0.67435400 1 S S8 1 0.24776400 0.35061100 0.17435400 1 S S9 1 0.64938900 0.75223600 0.32564600 1 N N10 1 0.72249500 0.15615900 0.05317000 1 N N11 1 0.15615900 0.72249500 0.55317000 1 N N12 1 0.84384100 0.27750500 0.44683000 1 N N13 1 0.27750500 0.84384100 0.94683000 1 " 10924,mp-10924,False,0.0,-0.6349811012121207,2001,"# generated using pymatgen data_Mg(Co3P2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57130692 _cell_length_b 6.57130692 _cell_length_c 3.35878200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000931 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(Co3P2)2 _chemical_formula_sum 'Mg1 Co6 P4' _cell_volume 125.60759851 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.19872500 0.80127500 0.50000000 1 Co Co2 1 0.19872500 0.39745000 0.50000000 1 Co Co3 1 0.53494200 0.06988500 0.00000000 1 Co Co4 1 0.93011500 0.46505800 0.00000000 1 Co Co5 1 0.53494200 0.46505800 0.00000000 1 Co Co6 1 0.60255000 0.80127500 0.50000000 1 P P7 1 0.81277400 0.18722600 0.50000000 1 P P8 1 0.37445100 0.18722600 0.50000000 1 P P9 1 0.33333300 0.66666700 0.00000000 1 P P10 1 0.81277400 0.62554900 0.50000000 1 " 10923,mp-10923,False,0.0,-0.7042866296825396,2001,"# generated using pymatgen data_Ca2Co12P7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.03137956 _cell_length_b 9.03137956 _cell_length_c 3.56186100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999676 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Co12P7 _chemical_formula_sum 'Ca2 Co12 P7' _cell_volume 251.60299255 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.66666700 0.33333300 0.50000000 1 Ca Ca1 1 0.33333300 0.66666700 0.00000000 1 Co Co2 1 0.38250100 0.43441700 0.50000000 1 Co Co3 1 0.05191600 0.61749900 0.50000000 1 Co Co4 1 0.23490000 0.10309500 0.50000000 1 Co Co5 1 0.86819500 0.76510000 0.50000000 1 Co Co6 1 0.89690500 0.13180500 0.50000000 1 Co Co7 1 0.72819400 0.88055000 0.00000000 1 Co Co8 1 0.11945000 0.84764400 0.00000000 1 Co Co9 1 0.15235600 0.27180600 0.00000000 1 Co Co10 1 0.94183200 0.37636900 0.00000000 1 Co Co11 1 0.62363100 0.56546300 0.00000000 1 Co Co12 1 0.43453700 0.05816800 0.00000000 1 Co Co13 1 0.56558300 0.94808400 0.50000000 1 P P14 1 0.00000000 0.00000000 0.00000000 1 P P15 1 0.40457900 0.29202200 0.00000000 1 P P16 1 0.59871000 0.70840100 0.50000000 1 P P17 1 0.29159900 0.89030900 0.50000000 1 P P18 1 0.10969100 0.40129000 0.50000000 1 P P19 1 0.70797800 0.11255800 0.00000000 1 P P20 1 0.88744200 0.59542100 0.00000000 1 " 10922,mp-10922,False,0.0,-0.6253540006349202,2001,"# generated using pymatgen data_Mg2Co12P7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96811353 _cell_length_b 8.96811353 _cell_length_c 3.46778600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999650 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Co12P7 _chemical_formula_sum 'Mg2 Co12 P7' _cell_volume 241.53781346 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.33333300 0.66666700 0.50000000 1 Co Co2 1 0.04862800 0.77548000 0.50000000 1 Co Co3 1 0.72685300 0.95137200 0.50000000 1 Co Co4 1 0.90599300 0.43881800 0.50000000 1 Co Co5 1 0.53282500 0.09400700 0.50000000 1 Co Co6 1 0.56118200 0.46717500 0.50000000 1 Co Co7 1 0.39221800 0.21196000 0.00000000 1 Co Co8 1 0.78804000 0.18025800 0.00000000 1 Co Co9 1 0.81974200 0.60778200 0.00000000 1 Co Co10 1 0.60032600 0.71008400 0.00000000 1 Co Co11 1 0.28991600 0.89024100 0.00000000 1 Co Co12 1 0.10975900 0.39967400 0.00000000 1 Co Co13 1 0.22452000 0.27314700 0.50000000 1 P P14 1 0.26121600 0.04100900 0.50000000 1 P P15 1 0.95899100 0.22020700 0.50000000 1 P P16 1 0.77979300 0.73878400 0.50000000 1 P P17 1 0.37632600 0.44894800 0.00000000 1 P P18 1 0.55105200 0.92737800 0.00000000 1 P P19 1 0.07262200 0.62367400 0.00000000 1 P P20 1 0.66666700 0.33333300 0.00000000 1 " 10919,mp-10919,False,0.0,-0.06286787499999917,2001,"# generated using pymatgen data_Rb2PtC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47140635 _cell_length_b 5.47140635 _cell_length_c 5.24868700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000429 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PtC2 _chemical_formula_sum 'Rb2 Pt1 C2' _cell_volume 136.07527754 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33333300 0.66666700 0.27527900 1 Rb Rb1 1 0.66666700 0.33333300 0.72472100 1 Pt Pt2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.62152300 1 C C4 1 0.00000000 0.00000000 0.37847700 1 " 10918,mp-10918,False,0.055981850125000676,0.036901325000000186,2001,"# generated using pymatgen data_Rb2PdC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46316503 _cell_length_b 5.46316503 _cell_length_c 5.30984100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001249 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PdC2 _chemical_formula_sum 'Rb2 Pd1 C2' _cell_volume 137.24632787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33333300 0.66666700 0.27782800 1 Rb Rb1 1 0.66666700 0.33333300 0.72217200 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 C C3 1 0.00000000 0.00000000 0.61977700 1 C C4 1 0.00000000 0.00000000 0.38022300 1 " 10914,mp-10914,False,0.0,-1.0979139580416668,2001,"# generated using pymatgen data_K3Cu5O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32420800 _cell_length_b 9.54726300 _cell_length_c 14.07141241 _cell_angle_alpha 73.09432066 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Cu5O4 _chemical_formula_sum 'K12 Cu20 O16' _cell_volume 941.43751028 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.41815400 0.67310500 0.39576300 1 K K1 1 0.91815400 0.32689500 0.10423700 1 K K2 1 0.58184600 0.32689500 0.60423700 1 K K3 1 0.08184600 0.67310500 0.89576300 1 K K4 1 0.72581100 0.73236600 0.08191600 1 K K5 1 0.22581100 0.26763400 0.41808400 1 K K6 1 0.27418900 0.26763400 0.91808400 1 K K7 1 0.77418900 0.73236600 0.58191600 1 K K8 1 0.83793100 0.09908200 0.90845900 1 K K9 1 0.16206900 0.90091800 0.09154100 1 K K10 1 0.33793100 0.90091800 0.59154100 1 K K11 1 0.66206900 0.09908200 0.40845900 1 Cu Cu12 1 0.05009300 0.30468500 0.62815600 1 Cu Cu13 1 0.55009300 0.69531500 0.87184400 1 Cu Cu14 1 0.94990700 0.69531500 0.37184400 1 Cu Cu15 1 0.44990700 0.30468500 0.12815600 1 Cu Cu16 1 0.30587100 0.55097100 0.11465100 1 Cu Cu17 1 0.80587100 0.44902900 0.38534900 1 Cu Cu18 1 0.69412900 0.44902900 0.88534900 1 Cu Cu19 1 0.33444300 0.06270500 0.25583800 1 Cu Cu20 1 0.83444300 0.93729500 0.24416200 1 Cu Cu21 1 0.66555700 0.93729500 0.74416200 1 Cu Cu22 1 0.16555700 0.06270500 0.75583800 1 Cu Cu23 1 0.55177900 0.43477800 0.26597900 1 Cu Cu24 1 0.05177900 0.56522200 0.23402100 1 Cu Cu25 1 0.44822100 0.56522200 0.73402100 1 Cu Cu26 1 0.94822100 0.43477800 0.76597900 1 Cu Cu27 1 0.58659500 0.06311800 0.11618800 1 Cu Cu28 1 0.08659500 0.93688200 0.38381200 1 Cu Cu29 1 0.41340500 0.93688200 0.88381200 1 Cu Cu30 1 0.91340500 0.06311800 0.61618800 1 Cu Cu31 1 0.19412900 0.55097100 0.61465100 1 O O32 1 0.56739600 0.38714100 0.40219200 1 O O33 1 0.45356300 0.51636300 0.87113900 1 O O34 1 0.04643700 0.51636300 0.37113900 1 O O35 1 0.95356300 0.48363700 0.62886100 1 O O36 1 0.54643700 0.48363700 0.12886100 1 O O37 1 0.15236200 0.13090400 0.61725800 1 O O38 1 0.65236200 0.86909600 0.88274200 1 O O39 1 0.84763800 0.86909600 0.38274200 1 O O40 1 0.34763800 0.13090400 0.11725800 1 O O41 1 0.67877000 0.00307900 0.60843100 1 O O42 1 0.17877000 0.99692100 0.89156900 1 O O43 1 0.32123000 0.99692100 0.39156900 1 O O44 1 0.06739600 0.61285900 0.09780800 1 O O45 1 0.43260400 0.61285900 0.59780800 1 O O46 1 0.93260400 0.38714100 0.90219200 1 O O47 1 0.82123000 0.00307900 0.10843100 1 " 10913,mp-10913,False,0.04089350555555349,-2.0361793616666666,2001,"# generated using pymatgen data_GeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37457300 _cell_length_b 4.83940100 _cell_length_c 5.40899700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeO2 _chemical_formula_sum 'Ge4 O8' _cell_volume 114.51015924 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.50000000 0.75000000 0.65843400 1 Ge Ge1 1 0.00000000 0.25000000 0.84156600 1 Ge Ge2 1 0.50000000 0.25000000 0.34156600 1 Ge Ge3 1 0.00000000 0.75000000 0.15843400 1 O O4 1 0.76802700 0.07851700 0.11251000 1 O O5 1 0.26802700 0.92148300 0.38749000 1 O O6 1 0.73197300 0.57851700 0.38749000 1 O O7 1 0.23197300 0.42148300 0.11251000 1 O O8 1 0.76802700 0.57851700 0.88749000 1 O O9 1 0.26802700 0.42148300 0.61251000 1 O O10 1 0.73197300 0.07851700 0.61251000 1 O O11 1 0.23197300 0.92148300 0.88749000 1 " 10912,mp-10912,False,0.030718759444445354,-1.964228333402778,2001,"# generated using pymatgen data_BaPr2FeS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.79457240 _cell_length_b 8.79457240 _cell_length_c 8.79457240 _cell_angle_alpha 126.28914881 _cell_angle_beta 126.28914881 _cell_angle_gamma 79.41342297 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPr2FeS5 _chemical_formula_sum 'Ba2 Pr4 Fe2 S10' _cell_volume 427.16185452 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 Pr Pr2 1 0.83807700 0.66192300 0.50000000 1 Pr Pr3 1 0.66192300 0.16192300 0.82384600 1 Pr Pr4 1 0.33807700 0.83807700 0.17615400 1 Pr Pr5 1 0.16192300 0.33807700 0.50000000 1 Fe Fe6 1 0.25000000 0.75000000 0.50000000 1 Fe Fe7 1 0.75000000 0.25000000 0.50000000 1 S S8 1 0.98853600 0.48853600 0.20458000 1 S S9 1 0.71604400 0.21604400 0.20458000 1 S S10 1 0.01146400 0.51146400 0.79542000 1 S S11 1 0.51146400 0.71604400 0.50000000 1 S S12 1 0.21604400 0.01146400 0.50000000 1 S S13 1 0.48853600 0.28395600 0.50000000 1 S S14 1 0.78395600 0.98853600 0.50000000 1 S S15 1 0.28395600 0.78395600 0.79542000 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.50000000 0.50000000 0.00000000 1 " 10925,mp-10925,False,0.0025395223749127283,-2.7566039014375,2001,"# generated using pymatgen data_Pr2Se2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41069100 _cell_length_b 7.42272800 _cell_length_c 8.94898819 _cell_angle_alpha 80.26026864 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Se2O _chemical_formula_sum 'Pr8 Se8 O4' _cell_volume 485.16658943 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.05206600 0.74632500 0.14287900 1 Pr Pr1 1 0.55206600 0.75367500 0.85712100 1 Pr Pr2 1 0.94793400 0.25367500 0.85712100 1 Pr Pr3 1 0.44793400 0.24632500 0.14287900 1 Pr Pr4 1 0.14780400 0.67327000 0.57456400 1 Pr Pr5 1 0.64780400 0.82673000 0.42543600 1 Pr Pr6 1 0.85219600 0.32673000 0.42543600 1 Pr Pr7 1 0.35219600 0.17327000 0.57456400 1 Se Se8 1 0.72229600 0.97119700 0.07687100 1 Se Se9 1 0.62910700 0.43033200 0.67983700 1 Se Se10 1 0.37089300 0.56966800 0.32016300 1 Se Se11 1 0.87089300 0.93033200 0.67983700 1 Se Se12 1 0.22229600 0.52880300 0.92312900 1 Se Se13 1 0.27770400 0.02880300 0.92312900 1 Se Se14 1 0.77770400 0.47119700 0.07687100 1 Se Se15 1 0.12910700 0.06966800 0.32016300 1 O O16 1 0.08509100 0.35061400 0.61421200 1 O O17 1 0.41490900 0.85061400 0.61421200 1 O O18 1 0.91490900 0.64938600 0.38578800 1 O O19 1 0.58509100 0.14938600 0.38578800 1 " 18050,mp-18050,False,0.0,-2.2842992326190474,2001,"# generated using pymatgen data_Li2MoO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.03741105 _cell_length_b 9.03741105 _cell_length_c 9.03741083 _cell_angle_alpha 107.84515961 _cell_angle_beta 107.84515961 _cell_angle_gamma 107.84516815 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MoO4 _chemical_formula_sum 'Li12 Mo6 O24' _cell_volume 599.98426691 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.62871100 0.22392900 0.39344200 1 Li Li1 1 0.93302400 0.70256500 0.10759900 1 Li Li2 1 0.06697600 0.29743500 0.89240100 1 Li Li3 1 0.39344200 0.62871100 0.22392900 1 Li Li4 1 0.10759900 0.93302400 0.70256500 1 Li Li5 1 0.70256500 0.10759900 0.93302400 1 Li Li6 1 0.60655800 0.37128900 0.77607100 1 Li Li7 1 0.22392900 0.39344200 0.62871100 1 Li Li8 1 0.29743500 0.89240100 0.06697600 1 Li Li9 1 0.77607100 0.60655800 0.37128900 1 Li Li10 1 0.89240100 0.06697600 0.29743500 1 Li Li11 1 0.37128900 0.77607100 0.60655800 1 Mo Mo12 1 0.96408500 0.55530000 0.73231900 1 Mo Mo13 1 0.03591500 0.44470000 0.26768100 1 Mo Mo14 1 0.55530000 0.73231900 0.96408500 1 Mo Mo15 1 0.26768100 0.03591500 0.44470000 1 Mo Mo16 1 0.73231900 0.96408500 0.55530000 1 Mo Mo17 1 0.44470000 0.26768100 0.03591500 1 O O18 1 0.81044300 0.47181400 0.51010900 1 O O19 1 0.81697700 0.11647900 0.77770100 1 O O20 1 0.51010900 0.81044300 0.47181400 1 O O21 1 0.45997800 0.13857400 0.15164800 1 O O22 1 0.84835200 0.54002200 0.86142600 1 O O23 1 0.86142600 0.84835200 0.54002200 1 O O24 1 0.22229900 0.18302300 0.88352100 1 O O25 1 0.48989100 0.18955700 0.52818600 1 O O26 1 0.77770100 0.81697700 0.11647900 1 O O27 1 0.25069000 0.92119000 0.57401700 1 O O28 1 0.88352100 0.22229900 0.18302300 1 O O29 1 0.11647900 0.77770100 0.81697700 1 O O30 1 0.47181400 0.51010900 0.81044300 1 O O31 1 0.18955700 0.52818600 0.48989100 1 O O32 1 0.13857400 0.15164800 0.45997800 1 O O33 1 0.18302300 0.88352100 0.22229900 1 O O34 1 0.92119000 0.57401700 0.25069000 1 O O35 1 0.52818600 0.48989100 0.18955700 1 O O36 1 0.54002200 0.86142600 0.84835200 1 O O37 1 0.74931000 0.07881000 0.42598300 1 O O38 1 0.15164800 0.45997800 0.13857400 1 O O39 1 0.42598300 0.74931000 0.07881000 1 O O40 1 0.57401700 0.25069000 0.92119000 1 O O41 1 0.07881000 0.42598300 0.74931000 1 " 18001,mp-18001,False,0.07410190116666815,-0.9663659121666669,2001,"# generated using pymatgen data_TlNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32786200 _cell_length_b 5.45557900 _cell_length_c 7.74743500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNiO3 _chemical_formula_sum 'Tl4 Ni4 O12' _cell_volume 225.19137757 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.98337600 0.04992100 0.25000000 1 Tl Tl1 1 0.48337600 0.45007900 0.75000000 1 Tl Tl2 1 0.51662400 0.54992100 0.25000000 1 Tl Tl3 1 0.01662400 0.95007900 0.75000000 1 Ni Ni4 1 0.50000000 0.00000000 0.00000000 1 Ni Ni5 1 0.00000000 0.50000000 0.00000000 1 Ni Ni6 1 0.00000000 0.50000000 0.50000000 1 Ni Ni7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.10718900 0.45453500 0.25000000 1 O O9 1 0.60719000 0.04546500 0.75000000 1 O O10 1 0.39281100 0.95453500 0.25000000 1 O O11 1 0.89281000 0.54546500 0.75000000 1 O O12 1 0.70380800 0.29411300 0.05870600 1 O O13 1 0.20380800 0.20588700 0.94129400 1 O O14 1 0.79619200 0.79411300 0.44129400 1 O O15 1 0.29619200 0.70588700 0.55870600 1 O O16 1 0.29619200 0.70588700 0.94129400 1 O O17 1 0.79619200 0.79411300 0.05870600 1 O O18 1 0.20380800 0.20588700 0.55870600 1 O O19 1 0.70380800 0.29411300 0.44129400 1 " 11078,mp-11078,False,0.0,-0.46161633999999996,2001,"# generated using pymatgen data_BaIn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29454414 _cell_length_b 6.29454414 _cell_length_c 8.17366300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 138.01939953 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaIn2Rh _chemical_formula_sum 'Ba2 In4 Rh2' _cell_volume 216.61714250 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.05170100 0.94829900 0.25000000 1 Ba Ba1 1 0.94829900 0.05170100 0.75000000 1 In In2 1 0.66621300 0.33378700 0.55567300 1 In In3 1 0.33378700 0.66621300 0.44432700 1 In In4 1 0.66621300 0.33378700 0.94432700 1 In In5 1 0.33378700 0.66621300 0.05567300 1 Rh Rh6 1 0.21818100 0.78181900 0.75000000 1 Rh Rh7 1 0.78181900 0.21818100 0.25000000 1 " 24214,mp-24214,False,0.0021548544999996366,-2.137804284883333,2001,"# generated using pymatgen data_KPH3O4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71740700 _cell_length_b 6.73522700 _cell_length_c 9.58192009 _cell_angle_alpha 79.09405924 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPH3O4F _chemical_formula_sum 'K4 P4 H12 O16 F4' _cell_volume 489.05842053 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.72328200 0.15907200 0.95710000 1 K K1 1 0.22328200 0.84092800 0.54290000 1 K K2 1 0.27671800 0.84092800 0.04290000 1 K K3 1 0.77671800 0.15907200 0.45710000 1 P P4 1 0.20062000 0.38269500 0.82842600 1 P P5 1 0.70062000 0.61730500 0.67157400 1 P P6 1 0.79938000 0.61730500 0.17157400 1 P P7 1 0.29938000 0.38269500 0.32842600 1 H H8 1 0.02674900 0.11239800 0.76024900 1 H H9 1 0.52674900 0.88760200 0.73975100 1 H H10 1 0.97325100 0.88760200 0.23975100 1 H H11 1 0.47325100 0.11239800 0.26024900 1 H H12 1 0.97900800 0.59301100 0.83455700 1 H H13 1 0.47900800 0.40698900 0.66544300 1 H H14 1 0.02099200 0.40698900 0.16544300 1 H H15 1 0.52099200 0.59301100 0.33455700 1 H H16 1 0.81214700 0.62986800 0.46127200 1 H H17 1 0.31214700 0.37013200 0.03872800 1 H H18 1 0.18785300 0.37013200 0.53872800 1 H H19 1 0.68785300 0.62986800 0.96127200 1 O O20 1 0.35467200 0.35702300 0.94002500 1 O O21 1 0.38844200 0.58827900 0.34759700 1 O O22 1 0.61155800 0.41172100 0.65240300 1 O O23 1 0.11155800 0.58827900 0.84759700 1 O O24 1 0.21834600 0.40699200 0.18058600 1 O O25 1 0.71834600 0.59300800 0.31941400 1 O O26 1 0.78165400 0.59300800 0.81941400 1 O O27 1 0.28165400 0.40699200 0.68058600 1 O O28 1 0.42724300 0.20626200 0.36316200 1 O O29 1 0.92724300 0.79373800 0.13683800 1 O O30 1 0.57275700 0.79373800 0.63683800 1 O O31 1 0.07275700 0.20626200 0.86316200 1 O O32 1 0.64532800 0.64297700 0.05997500 1 O O33 1 0.14532800 0.35702300 0.44002500 1 O O34 1 0.88844200 0.41172100 0.15240300 1 O O35 1 0.85467200 0.64297700 0.55997500 1 F F36 1 0.98211700 0.03510000 0.68024100 1 F F37 1 0.48211700 0.96490000 0.81975900 1 F F38 1 0.01788300 0.96490000 0.31975900 1 F F39 1 0.51788300 0.03510000 0.18024100 1 " 17864,mp-17864,False,0.0,-2.934830187848144,2001,"# generated using pymatgen data_BaNa(B3O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77613532 _cell_length_b 8.77613532 _cell_length_c 8.77613601 _cell_angle_alpha 80.17507581 _cell_angle_beta 80.17507581 _cell_angle_gamma 80.17507781 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNa(B3O5)3 _chemical_formula_sum 'Ba2 Na2 B18 O30' _cell_volume 649.25178157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50500900 0.50500900 0.50500900 1 Ba Ba1 1 0.00500900 0.00500900 0.00500900 1 Na Na2 1 0.27788500 0.27788500 0.27788500 1 Na Na3 1 0.77788500 0.77788500 0.77788500 1 B B4 1 0.16047700 0.71669200 0.28312000 1 B B5 1 0.71669200 0.28312000 0.16047700 1 B B6 1 0.28312000 0.16047700 0.71669200 1 B B7 1 0.78312000 0.21669200 0.66047700 1 B B8 1 0.87605600 0.72709300 0.38154700 1 B B9 1 0.72709300 0.38154700 0.87605600 1 B B10 1 0.38154700 0.87605600 0.72709300 1 B B11 1 0.88154700 0.22709300 0.37605600 1 B B12 1 0.22709300 0.37605600 0.88154700 1 B B13 1 0.37605600 0.88154700 0.22709300 1 B B14 1 0.06013300 0.70660000 0.56438600 1 B B15 1 0.70660000 0.56438600 0.06013300 1 B B16 1 0.56438600 0.06013300 0.70660000 1 B B17 1 0.06438600 0.20660000 0.56013300 1 B B18 1 0.20660000 0.56013300 0.06438600 1 B B19 1 0.56013300 0.06438600 0.20660000 1 B B20 1 0.21669200 0.66047700 0.78312000 1 B B21 1 0.66047700 0.78312000 0.21669200 1 O O22 1 0.35941000 0.73028200 0.70985500 1 O O23 1 0.20985500 0.23028200 0.85941000 1 O O24 1 0.85941000 0.20985500 0.23028200 1 O O25 1 0.23028200 0.85941000 0.20985500 1 O O26 1 0.49332500 0.76113200 0.25711500 1 O O27 1 0.70985500 0.35941000 0.73028200 1 O O28 1 0.76113200 0.25711500 0.49332500 1 O O29 1 0.26113200 0.99332500 0.75711500 1 O O30 1 0.75711500 0.26113200 0.99332500 1 O O31 1 0.99332500 0.75711500 0.26113200 1 O O32 1 0.72598200 0.71231100 0.07389600 1 O O33 1 0.07389600 0.72598200 0.71231100 1 O O34 1 0.71231100 0.07389600 0.72598200 1 O O35 1 0.21231100 0.22598200 0.57389600 1 O O36 1 0.57389600 0.21231100 0.22598200 1 O O37 1 0.22598200 0.57389600 0.21231100 1 O O38 1 0.18346200 0.68153400 0.44900200 1 O O39 1 0.68153400 0.44900200 0.18346200 1 O O40 1 0.44900200 0.18346200 0.68153400 1 O O41 1 0.94900200 0.18153400 0.68346200 1 O O42 1 0.18153400 0.68346200 0.94900200 1 O O43 1 0.68346200 0.94900200 0.18153400 1 O O44 1 0.90600200 0.71421100 0.53528100 1 O O45 1 0.71421100 0.53528100 0.90600200 1 O O46 1 0.53528100 0.90600200 0.71421100 1 O O47 1 0.03528100 0.21421100 0.40600200 1 O O48 1 0.21421100 0.40600200 0.03528100 1 O O49 1 0.40600200 0.03528100 0.21421100 1 O O50 1 0.25711500 0.49332500 0.76113200 1 O O51 1 0.73028200 0.70985500 0.35941000 1 " 24171,mp-24171,False,0.012385392500002368,-2.1794259569444443,2001,"# generated using pymatgen data_SrPH3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15788600 _cell_length_b 7.68841200 _cell_length_c 8.24036883 _cell_angle_alpha 71.52528897 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPH3O4 _chemical_formula_sum 'Sr4 P4 H12 O16' _cell_volume 430.11912188 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.35968500 0.62646600 0.65402500 1 Sr Sr1 1 0.85968500 0.37353400 0.84597500 1 Sr Sr2 1 0.64031500 0.37353400 0.34597500 1 Sr Sr3 1 0.14031500 0.62646600 0.15402500 1 P P4 1 0.34882300 0.27214400 0.00501300 1 P P5 1 0.84882300 0.72785600 0.49498700 1 P P6 1 0.65117700 0.72785600 0.99498700 1 P P7 1 0.15117700 0.27214400 0.50501300 1 H H8 1 0.26094400 0.11121300 0.99568900 1 H H9 1 0.76094400 0.88878700 0.50431100 1 H H10 1 0.73905600 0.88878700 0.00431100 1 H H11 1 0.23905600 0.11121300 0.49568900 1 H H12 1 0.39400300 0.99583800 0.29844400 1 H H13 1 0.89400300 0.00416200 0.20155600 1 H H14 1 0.60599700 0.00416200 0.70155600 1 H H15 1 0.10599700 0.99583800 0.79844400 1 H H16 1 0.54700000 0.19189400 0.72766900 1 H H17 1 0.04700000 0.80810600 0.77233100 1 H H18 1 0.45300000 0.80810600 0.27233100 1 H H19 1 0.95300000 0.19189400 0.22766900 1 O O20 1 0.20039200 0.42744000 0.95766500 1 O O21 1 0.11626700 0.85998600 0.85090900 1 O O22 1 0.88373300 0.14001400 0.14909100 1 O O23 1 0.38373300 0.85998600 0.35090900 1 O O24 1 0.99662400 0.32058500 0.36619400 1 O O25 1 0.49662400 0.67941500 0.13380600 1 O O26 1 0.00337600 0.67941500 0.63380600 1 O O27 1 0.50337600 0.32058500 0.86619400 1 O O28 1 0.07782800 0.22774600 0.68826200 1 O O29 1 0.57782800 0.77225400 0.81173800 1 O O30 1 0.92217200 0.77225400 0.31173800 1 O O31 1 0.42217200 0.22774600 0.18826200 1 O O32 1 0.79960800 0.57256000 0.04233500 1 O O33 1 0.29960800 0.42744000 0.45766500 1 O O34 1 0.61626700 0.14001400 0.64909100 1 O O35 1 0.70039200 0.57256000 0.54233500 1 " 24170,mp-24170,False,0.012294269305563432,-2.1735345334259253,2001,"# generated using pymatgen data_CaPH3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79294700 _cell_length_b 7.74876200 _cell_length_c 7.97936929 _cell_angle_alpha 69.87809684 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPH3O4 _chemical_formula_sum 'Ca4 P4 H12 O16' _cell_volume 394.37329925 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.87156000 0.38976500 0.35189500 1 Ca Ca1 1 0.37156000 0.61023500 0.14810500 1 Ca Ca2 1 0.12844000 0.61023500 0.64810500 1 Ca Ca3 1 0.62844000 0.38976500 0.85189500 1 P P4 1 0.86629500 0.72415900 0.98901600 1 P P5 1 0.36629500 0.27584100 0.51098400 1 P P6 1 0.13370500 0.27584100 0.01098400 1 P P7 1 0.63370500 0.72415900 0.48901600 1 H H8 1 0.94567900 0.18713500 0.72234300 1 H H9 1 0.44567900 0.81286500 0.77765700 1 H H10 1 0.05432100 0.81286500 0.27765700 1 H H11 1 0.55432100 0.18713500 0.22234300 1 H H12 1 0.91887700 0.00347500 0.67929200 1 H H13 1 0.41887700 0.99652500 0.82070800 1 H H14 1 0.08112300 0.99652500 0.32070800 1 H H15 1 0.58112300 0.00347500 0.17929200 1 H H16 1 0.22630400 0.11409500 0.00924600 1 H H17 1 0.72630400 0.88590500 0.49075400 1 H H18 1 0.77369600 0.88590500 0.99075400 1 H H19 1 0.27369600 0.11409500 0.50924600 1 O O20 1 0.90478000 0.13920200 0.62750700 1 O O21 1 0.78954000 0.56723700 0.54184600 1 O O22 1 0.21046000 0.43276300 0.45815400 1 O O23 1 0.71046000 0.56723700 0.04184600 1 O O24 1 0.47557300 0.67555100 0.63852000 1 O O25 1 0.97557300 0.32444900 0.86148000 1 O O26 1 0.52442700 0.32444900 0.36148000 1 O O27 1 0.02442700 0.67555100 0.13852000 1 O O28 1 0.55234600 0.76550900 0.30037600 1 O O29 1 0.05234600 0.23449100 0.19962400 1 O O30 1 0.44765400 0.23449100 0.69962400 1 O O31 1 0.94765400 0.76550900 0.80037600 1 O O32 1 0.09522000 0.86079800 0.37249300 1 O O33 1 0.59522000 0.13920200 0.12750700 1 O O34 1 0.28954000 0.43276300 0.95815400 1 O O35 1 0.40478000 0.86079800 0.87249300 1 " 11192,mp-11192,False,0.0,-0.4300805544444444,2001,"# generated using pymatgen data_TaSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80623199 _cell_length_b 4.80623199 _cell_length_c 6.60410500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999990 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSi2 _chemical_formula_sum 'Ta3 Si6' _cell_volume 132.11558791 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.50000000 0.33333300 1 Ta Ta1 1 0.50000000 0.50000000 0.66666700 1 Ta Ta2 1 0.50000000 0.00000000 0.00000000 1 Si Si3 1 0.84089300 0.68178600 0.00000000 1 Si Si4 1 0.15910700 0.84089300 0.66666700 1 Si Si5 1 0.68178600 0.84089300 0.33333300 1 Si Si6 1 0.15910700 0.31821400 0.00000000 1 Si Si7 1 0.84089300 0.15910700 0.66666700 1 Si Si8 1 0.31821400 0.15910700 0.33333300 1 " 11191,mp-11191,False,0.012944971111110704,-0.3119656488888896,2001,"# generated using pymatgen data_CrSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41025313 _cell_length_b 4.41025313 _cell_length_c 6.37054900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998699 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrSi2 _chemical_formula_sum 'Cr3 Si6' _cell_volume 107.30861347 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.50000000 0.33333300 1 Cr Cr1 1 0.50000000 0.50000000 0.66666700 1 Cr Cr2 1 0.50000000 0.00000000 0.00000000 1 Si Si3 1 0.83383700 0.66767400 0.00000000 1 Si Si4 1 0.16616300 0.83383700 0.66666700 1 Si Si5 1 0.66767400 0.83383700 0.33333300 1 Si Si6 1 0.16616300 0.33232600 0.00000000 1 Si Si7 1 0.83383700 0.16616300 0.66666700 1 Si Si8 1 0.33232600 0.16616300 0.33333300 1 " 11190,mp-11190,False,3.1622222227412067e-06,-0.43672019333333306,2001,"# generated using pymatgen data_VSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.56494719 _cell_length_b 4.56494719 _cell_length_c 6.37215600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998827 _symmetry_Int_Tables_number 1 _chemical_formula_structural VSi2 _chemical_formula_sum 'V3 Si6' _cell_volume 114.99755268 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.50000000 0.33333300 1 V V1 1 0.50000000 0.50000000 0.66666700 1 V V2 1 0.50000000 0.00000000 0.00000000 1 Si Si3 1 0.83715800 0.67431600 0.00000000 1 Si Si4 1 0.16284200 0.83715800 0.66666700 1 Si Si5 1 0.67431600 0.83715800 0.33333300 1 Si Si6 1 0.16284200 0.32568400 0.00000000 1 Si Si7 1 0.83715800 0.16284200 0.66666700 1 Si Si8 1 0.32568400 0.16284200 0.33333300 1 " 607138,mp-607138,False,0.0,-0.5987549768749991,2001,"# generated using pymatgen data_Sc5Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84781500 _cell_length_b 8.98799700 _cell_length_c 11.34043100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc5Bi3 _chemical_formula_sum 'Sc20 Bi12' _cell_volume 799.91020233 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.19379800 0.06394900 0.93571300 1 Sc Sc1 1 0.30620200 0.06394900 0.43571300 1 Sc Sc2 1 0.30620200 0.43605100 0.43571300 1 Sc Sc3 1 0.32261000 0.75000000 0.73112600 1 Sc Sc4 1 0.47914200 0.75000000 0.00626700 1 Sc Sc5 1 0.15930800 0.25000000 0.21266200 1 Sc Sc6 1 0.80620200 0.93605100 0.06428700 1 Sc Sc7 1 0.65930800 0.75000000 0.28733800 1 Sc Sc8 1 0.02085800 0.75000000 0.50626700 1 Sc Sc9 1 0.69379800 0.93605100 0.56428700 1 Sc Sc10 1 0.19379800 0.43605100 0.93571300 1 Sc Sc11 1 0.34069200 0.25000000 0.71266200 1 Sc Sc12 1 0.17739000 0.75000000 0.23112600 1 Sc Sc13 1 0.97914200 0.25000000 0.49373300 1 Sc Sc14 1 0.69379800 0.56394900 0.56428700 1 Sc Sc15 1 0.67739000 0.25000000 0.26887400 1 Sc Sc16 1 0.80620200 0.56394900 0.06428700 1 Sc Sc17 1 0.52085800 0.25000000 0.99373300 1 Sc Sc18 1 0.82261000 0.25000000 0.76887400 1 Sc Sc19 1 0.84069200 0.75000000 0.78733800 1 Bi Bi20 1 0.06419900 0.48997900 0.67553900 1 Bi Bi21 1 0.56419900 0.51002100 0.82446100 1 Bi Bi22 1 0.40162500 0.75000000 0.47501600 1 Bi Bi23 1 0.93580100 0.98997900 0.32446100 1 Bi Bi24 1 0.43580100 0.01002100 0.17553900 1 Bi Bi25 1 0.56419900 0.98997900 0.82446100 1 Bi Bi26 1 0.09837500 0.75000000 0.97501600 1 Bi Bi27 1 0.43580100 0.48997900 0.17553900 1 Bi Bi28 1 0.06419900 0.01002100 0.67553900 1 Bi Bi29 1 0.93580100 0.51002100 0.32446100 1 Bi Bi30 1 0.59837500 0.25000000 0.52498400 1 Bi Bi31 1 0.90162500 0.25000000 0.02498400 1 " 24142,mp-24142,False,0.009292253461541833,-2.656823081346154,2001,"# generated using pymatgen data_MgAlH4O2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14467217 _cell_length_b 7.14467217 _cell_length_c 7.14467217 _cell_angle_alpha 124.73824528 _cell_angle_beta 119.51733913 _cell_angle_gamma 86.41581077 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAlH4O2F5 _chemical_formula_sum 'Mg2 Al2 H8 O4 F10' _cell_volume 248.36390395 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 Al Al3 1 0.00000000 0.50000000 0.00000000 1 H H4 1 0.98822900 0.72088600 0.51640200 1 H H5 1 0.51177100 0.02817200 0.73265700 1 H H6 1 0.79551500 0.27911400 0.26734300 1 H H7 1 0.70448500 0.97182800 0.48359800 1 H H8 1 0.20448500 0.72088600 0.73265700 1 H H9 1 0.48822900 0.97182800 0.26734300 1 H H10 1 0.01177100 0.27911400 0.48359800 1 H H11 1 0.29551500 0.02817200 0.51640200 1 O O12 1 0.42313200 0.13261400 0.70948200 1 O O13 1 0.92313200 0.21365000 0.29051800 1 O O14 1 0.07686800 0.78635000 0.70948200 1 O O15 1 0.57686800 0.86738600 0.29051800 1 F F16 1 0.91981300 0.18819500 0.85591400 1 F F17 1 0.25000000 0.57091800 0.32091800 1 F F18 1 0.75000000 0.42908200 0.67908200 1 F F19 1 0.83228100 0.56389900 0.14408600 1 F F20 1 0.16771900 0.43610100 0.85591400 1 F F21 1 0.58018700 0.43610100 0.26838200 1 F F22 1 0.41981300 0.56389900 0.73161800 1 F F23 1 0.08018700 0.81180500 0.14408600 1 F F24 1 0.66771900 0.81180500 0.73161800 1 F F25 1 0.33228100 0.18819500 0.26838200 1 " 607080,mp-607080,False,0.0010077934523815557,-0.1468124896428569,2001,"# generated using pymatgen data_NdCu9Sn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71500356 _cell_length_b 8.71500356 _cell_length_c 8.71500356 _cell_angle_alpha 120.60180221 _cell_angle_beta 120.60180221 _cell_angle_gamma 88.96077065 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCu9Sn4 _chemical_formula_sum 'Nd2 Cu18 Sn8' _cell_volume 463.70493487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.75000000 0.75000000 0.00000000 1 Nd Nd1 1 0.25000000 0.25000000 0.00000000 1 Cu Cu2 1 0.19911500 0.05562100 0.25473600 1 Cu Cu3 1 0.78278400 0.06468400 0.50000000 1 Cu Cu4 1 0.71721600 0.21721600 0.28189900 1 Cu Cu5 1 0.06468400 0.56468400 0.28189900 1 Cu Cu6 1 0.55562100 0.69911500 0.25473600 1 Cu Cu7 1 0.69911500 0.44437900 0.14349400 1 Cu Cu8 1 0.80088500 0.94437900 0.74526400 1 Cu Cu9 1 0.21721600 0.93531600 0.50000000 1 Cu Cu10 1 0.05562100 0.80088500 0.85650600 1 Cu Cu11 1 0.93531600 0.43531600 0.71810100 1 Cu Cu12 1 0.28278400 0.78278400 0.71810100 1 Cu Cu13 1 0.94437900 0.19911500 0.14349400 1 Cu Cu14 1 0.30088500 0.55562100 0.85650600 1 Cu Cu15 1 0.43531600 0.71721600 0.50000000 1 Cu Cu16 1 0.44437900 0.30088500 0.74526400 1 Cu Cu17 1 0.50000000 0.00000000 0.50000000 1 Cu Cu18 1 0.00000000 0.50000000 0.50000000 1 Cu Cu19 1 0.56468400 0.28278400 0.50000000 1 Sn Sn20 1 0.31235300 0.44224300 0.50000000 1 Sn Sn21 1 0.81235300 0.31235300 0.87011000 1 Sn Sn22 1 0.68764700 0.55775700 0.50000000 1 Sn Sn23 1 0.94224300 0.81235300 0.50000000 1 Sn Sn24 1 0.05775700 0.18764700 0.50000000 1 Sn Sn25 1 0.55775700 0.05775700 0.87011000 1 Sn Sn26 1 0.18764700 0.68764700 0.12989000 1 Sn Sn27 1 0.44224300 0.94224300 0.12989000 1 " 607077,mp-607077,False,0.0,-0.4188672145454549,2001,"# generated using pymatgen data_Ce(Al4Fe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00695400 _cell_length_b 12.43431600 _cell_length_c 14.38663700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce(Al4Fe)2 _chemical_formula_sum 'Ce4 Al32 Fe8' _cell_volume 716.79594963 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.34090000 0.31910000 1 Ce Ce1 1 0.00000000 0.84090000 0.18090000 1 Ce Ce2 1 0.00000000 0.15910000 0.81910000 1 Ce Ce3 1 0.00000000 0.65910000 0.68090000 1 Al Al4 1 0.50000000 0.76466800 0.82610900 1 Al Al5 1 0.50000000 0.34004300 0.87890800 1 Al Al6 1 0.50000000 0.00000000 0.50000000 1 Al Al7 1 0.50000000 0.52545200 0.36840600 1 Al Al8 1 0.50000000 0.23533200 0.17389100 1 Al Al9 1 0.50000000 0.95259200 0.31984800 1 Al Al10 1 0.00000000 0.33866900 0.04632400 1 Al Al11 1 0.50000000 0.04740800 0.68015200 1 Al Al12 1 0.50000000 0.97454800 0.86840600 1 Al Al13 1 0.50000000 0.47454800 0.63159400 1 Al Al14 1 0.50000000 0.50000000 0.00000000 1 Al Al15 1 0.50000000 0.45259200 0.18015200 1 Al Al16 1 0.50000000 0.26466800 0.67389100 1 Al Al17 1 0.50000000 0.65995700 0.12109200 1 Al Al18 1 0.00000000 0.90508300 0.74685100 1 Al Al19 1 0.50000000 0.02545200 0.13159400 1 Al Al20 1 0.50000000 0.84004300 0.62109200 1 Al Al21 1 0.50000000 0.16825500 0.99246600 1 Al Al22 1 0.50000000 0.54740800 0.81984800 1 Al Al23 1 0.00000000 0.00000000 0.00000000 1 Al Al24 1 0.50000000 0.66825500 0.50753400 1 Al Al25 1 0.50000000 0.15995700 0.37890800 1 Al Al26 1 0.00000000 0.16133100 0.54632400 1 Al Al27 1 0.00000000 0.59491700 0.24685100 1 Al Al28 1 0.00000000 0.09491700 0.25314900 1 Al Al29 1 0.50000000 0.73533200 0.32610900 1 Al Al30 1 0.00000000 0.50000000 0.50000000 1 Al Al31 1 0.50000000 0.83174500 0.00753400 1 Al Al32 1 0.50000000 0.33174500 0.49246600 1 Al Al33 1 0.00000000 0.66133100 0.95367600 1 Al Al34 1 0.00000000 0.83866900 0.45367600 1 Al Al35 1 0.00000000 0.40508300 0.75314900 1 Fe Fe36 1 0.00000000 0.15041800 0.09782300 1 Fe Fe37 1 0.00000000 0.96506600 0.59337500 1 Fe Fe38 1 0.00000000 0.84958200 0.90217700 1 Fe Fe39 1 0.00000000 0.65041800 0.40217700 1 Fe Fe40 1 0.00000000 0.03493400 0.40662500 1 Fe Fe41 1 0.00000000 0.34958200 0.59782300 1 Fe Fe42 1 0.00000000 0.53493400 0.09337500 1 Fe Fe43 1 0.00000000 0.46506600 0.90662500 1 " 24141,mp-24141,False,0.0,-1.512813942896398,2001,"# generated using pymatgen data_CsHSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68615900 _cell_length_b 7.96398000 _cell_length_c 8.15634815 _cell_angle_alpha 69.51604330 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHSeO4 _chemical_formula_sum 'Cs4 H4 Se4 O16' _cell_volume 528.55083573 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.62516400 0.29374100 0.70607600 1 Cs Cs1 1 0.12516400 0.20625900 0.29392400 1 Cs Cs2 1 0.37483600 0.70625900 0.29392400 1 Cs Cs3 1 0.87483600 0.79374100 0.70607600 1 H H4 1 0.29242300 0.03841100 0.88963500 1 H H5 1 0.79242300 0.46158900 0.11036500 1 H H6 1 0.70757700 0.96158900 0.11036500 1 H H7 1 0.20757700 0.53841100 0.88963500 1 Se Se8 1 0.12762300 0.27932900 0.75581000 1 Se Se9 1 0.62762300 0.22067100 0.24419000 1 Se Se10 1 0.87237700 0.72067100 0.24419000 1 Se Se11 1 0.37237700 0.77932900 0.75581000 1 O O12 1 0.21205500 0.10698600 0.93482900 1 O O13 1 0.71205500 0.39301400 0.06517100 1 O O14 1 0.78794500 0.89301400 0.06517100 1 O O15 1 0.28794500 0.60698600 0.93482900 1 O O16 1 0.42759800 0.92352300 0.85217000 1 O O17 1 0.92759800 0.57647700 0.14783000 1 O O18 1 0.57240200 0.07647700 0.14783000 1 O O19 1 0.07240200 0.42352300 0.85217000 1 O O20 1 0.52050300 0.69531200 0.68433300 1 O O21 1 0.02050300 0.80468800 0.31566700 1 O O22 1 0.47949700 0.30468800 0.31566700 1 O O23 1 0.97949700 0.19531200 0.68433300 1 O O24 1 0.23637300 0.85843400 0.60707500 1 O O25 1 0.73637300 0.64156600 0.39292500 1 O O26 1 0.76362700 0.14156600 0.39292500 1 O O27 1 0.26362700 0.35843400 0.60707500 1 " 24113,mp-24113,False,0.0,-1.600657812352941,2001,"# generated using pymatgen data_SnH8(NF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28643663 _cell_length_b 6.28643663 _cell_length_c 4.84069400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000661 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH8(NF3)2 _chemical_formula_sum 'Sn1 H8 N2 F6' _cell_volume 165.67131389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.33333300 0.66666700 0.84677000 1 H H2 1 0.66666700 0.33333300 0.15323000 1 H H3 1 0.51066600 0.75533300 0.55747300 1 H H4 1 0.24466700 0.75533300 0.55747300 1 H H5 1 0.24466700 0.48933400 0.55747300 1 H H6 1 0.75533300 0.24466700 0.44252700 1 H H7 1 0.48933400 0.24466700 0.44252700 1 H H8 1 0.75533300 0.51066600 0.44252700 1 N N9 1 0.33333300 0.66666700 0.63487500 1 N N10 1 0.66666700 0.33333300 0.36512500 1 F F11 1 0.30497100 0.15248500 0.76726800 1 F F12 1 0.84751500 0.15248500 0.76726800 1 F F13 1 0.84751500 0.69502900 0.76726800 1 F F14 1 0.15248500 0.84751500 0.23273200 1 F F15 1 0.69502900 0.84751500 0.23273200 1 F F16 1 0.15248500 0.30497100 0.23273200 1 " 1190424,mp-1190424,False,0.011521480454540267,-2.913697915,2001,"# generated using pymatgen data_Dy2Mo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.36194891 _cell_length_b 7.36194891 _cell_length_c 7.36194891 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Mo2O7 _chemical_formula_sum 'Dy4 Mo4 O14' _cell_volume 282.13918053 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.62500000 0.12500000 0.12500000 1 Dy Dy1 1 0.12500000 0.62500000 0.12500000 1 Dy Dy2 1 0.12500000 0.12500000 0.62500000 1 Dy Dy3 1 0.12500000 0.12500000 0.12500000 1 Mo Mo4 1 0.12500000 0.62500000 0.62500000 1 Mo Mo5 1 0.62500000 0.12500000 0.62500000 1 Mo Mo6 1 0.62500000 0.62500000 0.12500000 1 Mo Mo7 1 0.62500000 0.62500000 0.62500000 1 O O8 1 0.71401300 0.71401300 0.28598700 1 O O9 1 0.28598700 0.28598700 0.71401300 1 O O10 1 0.71401300 0.28598700 0.71401300 1 O O11 1 0.28598700 0.71401300 0.28598700 1 O O12 1 0.28598700 0.71401300 0.71401300 1 O O13 1 0.71401300 0.28598700 0.28598700 1 O O14 1 0.53598700 0.53598700 0.96401300 1 O O15 1 0.96401300 0.96401300 0.53598700 1 O O16 1 0.53598700 0.96401300 0.53598700 1 O O17 1 0.96401300 0.53598700 0.96401300 1 O O18 1 0.96401300 0.53598700 0.53598700 1 O O19 1 0.53598700 0.96401300 0.96401300 1 O O20 1 0.25000000 0.25000000 0.25000000 1 O O21 1 0.00000000 0.00000000 0.00000000 1 " 11086,mp-11086,False,0.0,-0.19690438299999968,2001,"# generated using pymatgen data_La2MgCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93713300 _cell_length_b 7.93713300 _cell_length_c 3.91188400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2MgCu2 _chemical_formula_sum 'La4 Mg2 Cu4' _cell_volume 246.44118220 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.32677400 0.82677400 0.50000000 1 La La1 1 0.82677400 0.67322600 0.50000000 1 La La2 1 0.17322600 0.32677400 0.50000000 1 La La3 1 0.67322600 0.17322600 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Cu Cu6 1 0.11958200 0.61958200 0.00000000 1 Cu Cu7 1 0.61958200 0.88041800 0.00000000 1 Cu Cu8 1 0.88041800 0.38041800 0.00000000 1 Cu Cu9 1 0.38041800 0.11958200 0.00000000 1 " 11085,mp-11085,False,0.0,-0.702013773333333,2001,"# generated using pymatgen data_YbCdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43619500 _cell_length_b 7.22995300 _cell_length_c 8.84048200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCdAu _chemical_formula_sum 'Yb4 Cd4 Au4' _cell_volume 283.54503454 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.75000000 0.95280400 0.68131500 1 Yb Yb1 1 0.25000000 0.54719600 0.18131500 1 Yb Yb2 1 0.75000000 0.45280400 0.81868500 1 Yb Yb3 1 0.25000000 0.04719600 0.31868500 1 Cd Cd4 1 0.25000000 0.14271100 0.94391700 1 Cd Cd5 1 0.25000000 0.64271100 0.55608300 1 Cd Cd6 1 0.75000000 0.85728900 0.05608300 1 Cd Cd7 1 0.75000000 0.35728900 0.44391700 1 Au Au8 1 0.25000000 0.24099100 0.63130100 1 Au Au9 1 0.25000000 0.74099100 0.86869900 1 Au Au10 1 0.75000000 0.25900900 0.13130100 1 Au Au11 1 0.75000000 0.75900900 0.36869900 1 " 11084,mp-11084,False,0.0,-0.6179679083333335,2001,"# generated using pymatgen data_EuCdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.55874900 _cell_length_b 7.56832400 _cell_length_c 8.94570700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuCdAu _chemical_formula_sum 'Eu4 Cd4 Au4' _cell_volume 308.64558326 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.75000000 0.46107400 0.81665000 1 Eu Eu1 1 0.25000000 0.03892600 0.31665000 1 Eu Eu2 1 0.75000000 0.96107400 0.68335000 1 Eu Eu3 1 0.25000000 0.53892600 0.18335000 1 Cd Cd4 1 0.25000000 0.64512700 0.56019200 1 Cd Cd5 1 0.25000000 0.14512700 0.93980800 1 Cd Cd6 1 0.75000000 0.35487300 0.43980800 1 Cd Cd7 1 0.75000000 0.85487300 0.06019200 1 Au Au8 1 0.25000000 0.75527500 0.87430200 1 Au Au9 1 0.25000000 0.25527500 0.62569800 1 Au Au10 1 0.75000000 0.74472500 0.37430200 1 Au Au11 1 0.75000000 0.24472500 0.12569800 1 " 11082,mp-11082,False,0.0,-0.545479313888889,2001,"# generated using pymatgen data_CeCdAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92012076 _cell_length_b 7.92012076 _cell_length_c 4.06252600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000636 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCdAu _chemical_formula_sum 'Ce3 Cd3 Au3' _cell_volume 220.69391776 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.59298900 0.59298900 0.00000000 1 Ce Ce1 1 0.40701100 0.00000000 0.00000000 1 Ce Ce2 1 0.00000000 0.40701100 0.00000000 1 Cd Cd3 1 0.00000000 0.74281600 0.50000000 1 Cd Cd4 1 0.25718400 0.25718400 0.50000000 1 Cd Cd5 1 0.74281600 0.00000000 0.50000000 1 Au Au6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.33333300 0.66666700 0.50000000 1 Au Au8 1 0.66666700 0.33333300 0.50000000 1 " 11081,mp-11081,False,0.0,-0.7403186533333331,2001,"# generated using pymatgen data_CeSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80792012 _cell_length_b 4.80792012 _cell_length_c 7.61898700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000168 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeSnAu _chemical_formula_sum 'Ce2 Sn2 Au2' _cell_volume 152.52546033 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.52874700 1 Ce Ce1 1 0.00000000 0.00000000 0.02874700 1 Sn Sn2 1 0.33333300 0.66666700 0.30232400 1 Sn Sn3 1 0.66666700 0.33333300 0.80232400 1 Au Au4 1 0.66666700 0.33333300 0.21358900 1 Au Au5 1 0.33333300 0.66666700 0.71358900 1 " 18130,mp-18130,False,0.005624540909090925,-3.603362753409091,2001,"# generated using pymatgen data_Nd2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82261200 _cell_length_b 6.73739600 _cell_length_c 12.95245815 _cell_angle_alpha 71.11207579 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Si2O7 _chemical_formula_sum 'Nd8 Si8 O28' _cell_volume 563.32184797 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.82196700 0.14376700 0.15510100 1 Nd Nd1 1 0.32196700 0.85623300 0.34489900 1 Nd Nd2 1 0.17803300 0.85623300 0.84489900 1 Nd Nd3 1 0.67803300 0.14376700 0.65510100 1 Nd Nd4 1 0.60824900 0.47075800 0.86128200 1 Nd Nd5 1 0.10824900 0.52924200 0.63871800 1 Nd Nd6 1 0.39175100 0.52924200 0.13871800 1 Nd Nd7 1 0.89175100 0.47075800 0.36128200 1 Si Si8 1 0.92129300 0.70643200 0.10786000 1 Si Si9 1 0.42129300 0.29356800 0.39214000 1 Si Si10 1 0.07870700 0.29356800 0.89214000 1 Si Si11 1 0.57870700 0.70643200 0.60786000 1 Si Si12 1 0.67248100 0.89560600 0.91432800 1 Si Si13 1 0.17248100 0.10439400 0.58567200 1 Si Si14 1 0.32751900 0.10439400 0.08567200 1 Si Si15 1 0.82751900 0.89560600 0.41432800 1 O O16 1 0.10491200 0.66289300 0.03895800 1 O O17 1 0.60491200 0.33710700 0.46104200 1 O O18 1 0.89508800 0.33710700 0.96104200 1 O O19 1 0.39508800 0.66289300 0.53895800 1 O O20 1 0.82629400 0.79897700 0.84628500 1 O O21 1 0.32629400 0.20102300 0.65371500 1 O O22 1 0.17370600 0.20102300 0.15371500 1 O O23 1 0.67370600 0.79897700 0.34628500 1 O O24 1 0.58785500 0.12306600 0.84160500 1 O O25 1 0.08785500 0.87693400 0.65839500 1 O O26 1 0.41214500 0.87693400 0.15839500 1 O O27 1 0.91214500 0.12306600 0.34160500 1 O O28 1 0.98746900 0.79167200 0.20756400 1 O O29 1 0.48746900 0.20832800 0.29243600 1 O O30 1 0.01253100 0.20832800 0.79243600 1 O O31 1 0.51253100 0.79167200 0.70756400 1 O O32 1 0.71853700 0.90151000 0.52900700 1 O O33 1 0.21853700 0.09849000 0.97099300 1 O O34 1 0.28146300 0.09849000 0.47099300 1 O O35 1 0.78146300 0.90151000 0.02900700 1 O O36 1 0.01029700 0.72453400 0.44965400 1 O O37 1 0.51029700 0.27546600 0.05034600 1 O O38 1 0.98970300 0.27546600 0.55034600 1 O O39 1 0.48970300 0.72453400 0.94965400 1 O O40 1 0.71991000 0.50056100 0.66518200 1 O O41 1 0.21991000 0.49943900 0.83481800 1 O O42 1 0.28009000 0.49943900 0.33481800 1 O O43 1 0.78009000 0.50056100 0.16518200 1 " 603930,mp-603930,False,0.007714799999998689,-3.2276653440000005,2001,"# generated using pymatgen data_MgSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75970391 _cell_length_b 6.75970391 _cell_length_c 5.36694933 _cell_angle_alpha 72.92769901 _cell_angle_beta 72.92769901 _cell_angle_gamma 81.85455495 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiO3 _chemical_formula_sum 'Mg4 Si4 O12' _cell_volume 223.68517189 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.26109600 0.73890400 0.25000000 1 Mg Mg1 1 0.89915500 0.10084500 0.25000000 1 Mg Mg2 1 0.73890400 0.26109600 0.75000000 1 Mg Mg3 1 0.10084500 0.89915500 0.75000000 1 Si Si4 1 0.61914200 0.79735500 0.80144300 1 Si Si5 1 0.20264500 0.38085800 0.69855700 1 Si Si6 1 0.79735500 0.61914200 0.30144300 1 Si Si7 1 0.38085800 0.20264500 0.19855700 1 O O8 1 0.68550300 0.62021900 0.62565900 1 O O9 1 0.62021900 0.68550300 0.12565900 1 O O10 1 0.86438900 0.37630500 0.34379500 1 O O11 1 0.62369500 0.13561100 0.15620500 1 O O12 1 0.31449700 0.37978100 0.37434100 1 O O13 1 0.78883500 0.97429500 0.66583400 1 O O14 1 0.37978100 0.31449700 0.87434100 1 O O15 1 0.21116500 0.02570500 0.33416600 1 O O16 1 0.37630500 0.86438900 0.84379500 1 O O17 1 0.13561100 0.62369500 0.65620500 1 O O18 1 0.97429500 0.78883500 0.16583400 1 O O19 1 0.02570500 0.21116500 0.83416600 1 " 603907,mp-603907,False,0.18959316449999974,-3.0457869794999994,2001,"# generated using pymatgen data_MgSiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37693289 _cell_length_b 6.37693289 _cell_length_c 4.89492618 _cell_angle_alpha 84.04629231 _cell_angle_beta 84.04629231 _cell_angle_gamma 80.38613500 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSiO3 _chemical_formula_sum 'Mg4 Si4 O12' _cell_volume 194.44017702 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.11230400 0.88769600 0.25000000 1 Mg Mg1 1 0.69282400 0.30717600 0.25000000 1 Mg Mg2 1 0.88769600 0.11230400 0.75000000 1 Mg Mg3 1 0.30717600 0.69282400 0.75000000 1 Si Si4 1 0.32673500 0.16724700 0.52773100 1 Si Si5 1 0.67326500 0.83275300 0.47226900 1 Si Si6 1 0.83275300 0.67326500 0.97226900 1 Si Si7 1 0.16724700 0.32673500 0.02773100 1 O O8 1 0.93583800 0.80079600 0.63078400 1 O O9 1 0.71194000 0.60371300 0.30317400 1 O O10 1 0.89512300 0.38503900 0.92535400 1 O O11 1 0.80079600 0.93583800 0.13078400 1 O O12 1 0.19920400 0.06416200 0.86921600 1 O O13 1 0.60371300 0.71194000 0.80317400 1 O O14 1 0.10487700 0.61496100 0.07464600 1 O O15 1 0.38503900 0.89512300 0.42535400 1 O O16 1 0.61496100 0.10487700 0.57464600 1 O O17 1 0.39628700 0.28806000 0.19682600 1 O O18 1 0.28806000 0.39628700 0.69682600 1 O O19 1 0.06416200 0.19920400 0.36921600 1 " 10858,mp-10858,False,0.027163009999999765,-0.4234578516666673,2001,"# generated using pymatgen data_Lu(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31922900 _cell_length_b 5.31922900 _cell_length_c 3.43865500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(BC)2 _chemical_formula_sum 'Lu2 B4 C4' _cell_volume 97.29398252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.50000000 0.00000000 1 Lu Lu1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13597400 0.63597400 0.50000000 1 B B3 1 0.63597400 0.86402600 0.50000000 1 B B4 1 0.86402600 0.36402600 0.50000000 1 B B5 1 0.36402600 0.13597400 0.50000000 1 C C6 1 0.83737000 0.66263000 0.50000000 1 C C7 1 0.33737000 0.83737000 0.50000000 1 C C8 1 0.66263000 0.16263000 0.50000000 1 C C9 1 0.16263000 0.33737000 0.50000000 1 " 31440,mp-31440,False,0.0,-0.7975508883333333,2001,"# generated using pymatgen data_LuZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.68784028 _cell_length_b 8.68784028 _cell_length_c 8.68784028 _cell_angle_alpha 151.60691686 _cell_angle_beta 151.60691686 _cell_angle_gamma 40.58761419 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuZrSb _chemical_formula_sum 'Lu2 Zr2 Sb2' _cell_volume 147.97156741 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.67450400 0.67450400 0.00000000 1 Lu Lu1 1 0.32549600 0.32549600 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1 Sb Sb4 1 0.13650500 0.13650500 0.00000000 1 Sb Sb5 1 0.86349500 0.86349500 0.00000000 1 " 31441,mp-31441,False,0.0,-0.43915309604166675,2001,"# generated using pymatgen data_Li2GaIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24328274 _cell_length_b 4.24328274 _cell_length_c 4.24328274 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GaIr _chemical_formula_sum 'Li2 Ga1 Ir1' _cell_volume 54.02451971 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 Ga Ga2 1 0.75000000 0.75000000 0.75000000 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 " 31442,mp-31442,False,0.0,-0.375322109166667,2001,"# generated using pymatgen data_Li2InRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47145478 _cell_length_b 4.47145478 _cell_length_c 4.47145478 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InRh _chemical_formula_sum 'Li2 In1 Rh1' _cell_volume 63.21665799 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Li Li1 1 0.25000000 0.25000000 0.25000000 1 In In2 1 0.75000000 0.75000000 0.75000000 1 Rh Rh3 1 0.00000000 0.00000000 0.00000000 1 " 18220,mp-18220,False,0.0,-3.210482538571429,2001,"# generated using pymatgen data_LiAlSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44578169 _cell_length_b 8.44578169 _cell_length_c 8.44578143 _cell_angle_alpha 107.84540110 _cell_angle_beta 107.84540110 _cell_angle_gamma 107.84539626 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlSiO4 _chemical_formula_sum 'Li6 Al6 Si6 O24' _cell_volume 489.69334032 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.94084700 0.76681100 0.54462300 1 Li Li1 1 0.54462300 0.94084700 0.76681100 1 Li Li2 1 0.76681100 0.54462300 0.94084700 1 Li Li3 1 0.05784200 0.22772900 0.45736400 1 Li Li4 1 0.45736400 0.05784200 0.22772900 1 Li Li5 1 0.22772900 0.45736400 0.05784200 1 Al Al6 1 0.78985700 0.38474000 0.57256600 1 Al Al7 1 0.86788800 0.27886200 0.10067600 1 Al Al8 1 0.38474000 0.57256600 0.78985700 1 Al Al9 1 0.57256600 0.78985700 0.38474000 1 Al Al10 1 0.10067600 0.86788800 0.27886200 1 Al Al11 1 0.27886200 0.10067600 0.86788800 1 Si Si12 1 0.42618200 0.20914100 0.61500200 1 Si Si13 1 0.61500200 0.42618200 0.20914100 1 Si Si14 1 0.20914100 0.61500200 0.42618200 1 Si Si15 1 0.12924600 0.72009000 0.89983100 1 Si Si16 1 0.72009000 0.89983100 0.12924600 1 Si Si17 1 0.89983100 0.12924600 0.72009000 1 O O18 1 0.26823100 0.93466000 0.95682100 1 O O19 1 0.59648000 0.90787700 0.24647600 1 O O20 1 0.90787700 0.24647600 0.59648000 1 O O21 1 0.24647600 0.59648000 0.90787700 1 O O22 1 0.41171400 0.09475100 0.74067700 1 O O23 1 0.09475100 0.74067700 0.41171400 1 O O24 1 0.74067700 0.41171400 0.09475100 1 O O25 1 0.95682100 0.26823100 0.93466000 1 O O26 1 0.31641100 0.33776700 0.64999600 1 O O27 1 0.93466000 0.95682100 0.26823100 1 O O28 1 0.04101500 0.72069900 0.04846300 1 O O29 1 0.72069900 0.04846300 0.04101500 1 O O30 1 0.68076800 0.64216400 0.34740300 1 O O31 1 0.34740300 0.68076800 0.64216400 1 O O32 1 0.64216400 0.34740300 0.68076800 1 O O33 1 0.39331500 0.32459900 0.06044900 1 O O34 1 0.64999600 0.31641100 0.33776700 1 O O35 1 0.33776700 0.64999600 0.31641100 1 O O36 1 0.69080700 0.95513500 0.62188300 1 O O37 1 0.06044900 0.39331500 0.32459900 1 O O38 1 0.32459900 0.06044900 0.39331500 1 O O39 1 0.62188300 0.69080700 0.95513500 1 O O40 1 0.95513500 0.62188300 0.69080700 1 O O41 1 0.04846300 0.04101500 0.72069900 1 " 31443,mp-31443,False,0.0,-0.28965421166666694,2001,"# generated using pymatgen data_Li2InIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46913265 _cell_length_b 4.46913265 _cell_length_c 4.46913265 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2InIr _chemical_formula_sum 'Li2 In1 Ir1' _cell_volume 63.11821914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Li Li1 1 0.75000000 0.75000000 0.75000000 1 In In2 1 0.25000000 0.25000000 0.25000000 1 Ir Ir3 1 0.00000000 0.00000000 0.00000000 1 " 31447,mp-31447,False,0.0,-0.41728273055555515,2001,"# generated using pymatgen data_TbAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.83676940 _cell_length_b 4.83676940 _cell_length_c 7.54055500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999180 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAgPb _chemical_formula_sum 'Tb2 Ag2 Pb2' _cell_volume 152.77234473 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00339700 1 Tb Tb1 1 0.00000000 0.00000000 0.50339700 1 Ag Ag2 1 0.66666700 0.33333300 0.31828800 1 Ag Ag3 1 0.33333300 0.66666700 0.81828800 1 Pb Pb4 1 0.33333300 0.66666700 0.22351500 1 Pb Pb5 1 0.66666700 0.33333300 0.72351500 1 " 583221,mp-583221,False,0.0,-1.5417474063389751,2001,"# generated using pymatgen data_Ba7B4Se13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.84281234 _cell_length_b 13.84281234 _cell_length_c 10.66299975 _cell_angle_alpha 89.99170168 _cell_angle_beta 89.99170168 _cell_angle_gamma 134.66111746 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7B4Se13 _chemical_formula_sum 'Ba14 B8 Se26' _cell_volume 1453.33785295 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.06431200 0.72208000 0.52782600 1 Ba Ba1 1 0.27792000 0.93568800 0.97217400 1 Ba Ba2 1 0.45119000 0.10464600 0.35661900 1 Ba Ba3 1 0.33225300 0.66774700 0.25000000 1 Ba Ba4 1 0.66774700 0.33225300 0.75000000 1 Ba Ba5 1 0.54881000 0.89535400 0.64338100 1 Ba Ba6 1 0.99616300 0.00383700 0.75000000 1 Ba Ba7 1 0.93568800 0.27792000 0.47217400 1 Ba Ba8 1 0.89535400 0.54881000 0.14338100 1 Ba Ba9 1 0.00383700 0.99616300 0.25000000 1 Ba Ba10 1 0.10464600 0.45119000 0.85661900 1 Ba Ba11 1 0.50386500 0.49613500 0.25000000 1 Ba Ba12 1 0.49613500 0.50386500 0.75000000 1 Ba Ba13 1 0.72208000 0.06431200 0.02782600 1 B B14 1 0.51698100 0.28380700 0.06829600 1 B B15 1 0.06723700 0.29196800 0.14951500 1 B B16 1 0.48301900 0.71619300 0.93170400 1 B B17 1 0.93276300 0.70803200 0.85048500 1 B B18 1 0.28380700 0.51698100 0.56829600 1 B B19 1 0.29196800 0.06723700 0.64951500 1 B B20 1 0.71619300 0.48301900 0.43170400 1 B B21 1 0.70803200 0.93276300 0.35048500 1 Se Se22 1 0.37645500 0.99542600 0.65292900 1 Se Se23 1 0.20579600 0.79420400 0.25000000 1 Se Se24 1 0.34112200 0.18247200 0.15076600 1 Se Se25 1 0.59698400 0.20774400 0.06274700 1 Se Se26 1 0.20774400 0.59698400 0.56274700 1 Se Se27 1 0.65887800 0.81752800 0.84923400 1 Se Se28 1 0.81752800 0.65887800 0.34923400 1 Se Se29 1 0.32153800 0.16849400 0.79811800 1 Se Se30 1 0.79420400 0.20579600 0.75000000 1 Se Se31 1 0.82810100 0.97893200 0.48945700 1 Se Se32 1 0.46681900 0.62953200 0.49927000 1 Se Se33 1 0.97893200 0.82810100 0.98945700 1 Se Se34 1 0.02106800 0.17189900 0.01054300 1 Se Se35 1 0.62953200 0.46681900 0.99927000 1 Se Se36 1 0.83150600 0.67846200 0.70188200 1 Se Se37 1 0.67846200 0.83150600 0.20188200 1 Se Se38 1 0.00457400 0.62354500 0.84707100 1 Se Se39 1 0.40301600 0.79225600 0.93725300 1 Se Se40 1 0.53318100 0.37046800 0.50073000 1 Se Se41 1 0.99542600 0.37645500 0.15292900 1 Se Se42 1 0.16849400 0.32153800 0.29811800 1 Se Se43 1 0.62354500 0.00457400 0.34707100 1 Se Se44 1 0.37046800 0.53318100 0.00073000 1 Se Se45 1 0.17189900 0.02106800 0.51054300 1 Se Se46 1 0.18247200 0.34112200 0.65076600 1 Se Se47 1 0.79225600 0.40301600 0.43725300 1 " 31449,mp-31449,False,0.0,-0.388747357222222,2001,"# generated using pymatgen data_HoAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81844768 _cell_length_b 4.81844768 _cell_length_c 7.49978100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999554 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoAgPb _chemical_formula_sum 'Ho2 Ag2 Pb2' _cell_volume 150.79728676 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.01328600 1 Ho Ho1 1 0.00000000 0.00000000 0.51328600 1 Ag Ag2 1 0.66666700 0.33333300 0.33208900 1 Ag Ag3 1 0.33333300 0.66666700 0.83208900 1 Pb Pb4 1 0.33333300 0.66666700 0.23452500 1 Pb Pb5 1 0.66666700 0.33333300 0.73452500 1 " 31462,mp-31462,False,0.0,-0.9319310387500002,2001,"# generated using pymatgen data_Er5BiPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74986736 _cell_length_b 8.74986736 _cell_length_c 8.74986736 _cell_angle_alpha 127.18057995 _cell_angle_beta 127.18057995 _cell_angle_gamma 77.95626893 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er5BiPt2 _chemical_formula_sum 'Er10 Bi2 Pt4' _cell_volume 412.10251839 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1 Er Er1 1 0.50000000 0.50000000 0.00000000 1 Er Er2 1 0.79145300 0.29145300 0.81132300 1 Er Er3 1 0.29145300 0.48013000 0.50000000 1 Er Er4 1 0.98013000 0.79145300 0.50000000 1 Er Er5 1 0.70854700 0.51987000 0.50000000 1 Er Er6 1 0.01987000 0.20854700 0.50000000 1 Er Er7 1 0.51987000 0.01987000 0.81132300 1 Er Er8 1 0.20854700 0.70854700 0.18867700 1 Er Er9 1 0.48013000 0.98013000 0.18867700 1 Bi Bi10 1 0.25000000 0.25000000 0.00000000 1 Bi Bi11 1 0.75000000 0.75000000 0.00000000 1 Pt Pt12 1 0.86080300 0.36080300 0.22160600 1 Pt Pt13 1 0.36080300 0.13919700 0.50000000 1 Pt Pt14 1 0.63919700 0.86080300 0.50000000 1 Pt Pt15 1 0.13919700 0.63919700 0.77839400 1 " 31463,mp-31463,False,0.006930904999999932,-0.6988278918750002,2001,"# generated using pymatgen data_Tb5Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.30224500 _cell_length_b 9.58712300 _cell_length_c 12.11178200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb5Bi3 _chemical_formula_sum 'Tb20 Bi12' _cell_volume 964.03297639 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.35257700 0.75000000 0.21446200 1 Tb Tb1 1 0.85257700 0.75000000 0.28553800 1 Tb Tb2 1 0.64742300 0.25000000 0.78553800 1 Tb Tb3 1 0.14742300 0.25000000 0.71446200 1 Tb Tb4 1 0.69355900 0.56266900 0.05797000 1 Tb Tb5 1 0.19355900 0.93733100 0.44203000 1 Tb Tb6 1 0.30644100 0.06266900 0.94203000 1 Tb Tb7 1 0.80644100 0.43733100 0.55797000 1 Tb Tb8 1 0.30644100 0.43733100 0.94203000 1 Tb Tb9 1 0.80644100 0.06266900 0.55797000 1 Tb Tb10 1 0.69355900 0.93733100 0.05797000 1 Tb Tb11 1 0.19355900 0.56266900 0.44203000 1 Tb Tb12 1 0.47542800 0.25000000 0.48826900 1 Tb Tb13 1 0.97542800 0.25000000 0.01173100 1 Tb Tb14 1 0.52457200 0.75000000 0.51173100 1 Tb Tb15 1 0.02457200 0.75000000 0.98826900 1 Tb Tb16 1 0.31317000 0.25000000 0.21953000 1 Tb Tb17 1 0.81317000 0.25000000 0.28047000 1 Tb Tb18 1 0.68683000 0.75000000 0.78047000 1 Tb Tb19 1 0.18683000 0.75000000 0.71953000 1 Bi Bi20 1 0.40859900 0.75000000 0.95694300 1 Bi Bi21 1 0.90859900 0.75000000 0.54305700 1 Bi Bi22 1 0.59140100 0.25000000 0.04305700 1 Bi Bi23 1 0.09140100 0.25000000 0.45694300 1 Bi Bi24 1 0.56475900 0.99550200 0.32528200 1 Bi Bi25 1 0.06475900 0.50449800 0.17471800 1 Bi Bi26 1 0.43524100 0.49550200 0.67471800 1 Bi Bi27 1 0.93524100 0.00449800 0.82528200 1 Bi Bi28 1 0.43524100 0.00449800 0.67471800 1 Bi Bi29 1 0.93524100 0.49550200 0.82528200 1 Bi Bi30 1 0.56475900 0.50449800 0.32528200 1 Bi Bi31 1 0.06475900 0.99550200 0.17471800 1 " 31464,mp-31464,False,0.0,-0.6821687037500004,2001,"# generated using pymatgen data_Dy5Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26615200 _cell_length_b 9.54730200 _cell_length_c 12.04979000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy5Bi3 _chemical_formula_sum 'Dy20 Bi12' _cell_volume 950.96279365 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.35257600 0.75000000 0.21481800 1 Dy Dy1 1 0.85257600 0.75000000 0.28518200 1 Dy Dy2 1 0.64742400 0.25000000 0.78518200 1 Dy Dy3 1 0.14742400 0.25000000 0.71481800 1 Dy Dy4 1 0.69292600 0.56353000 0.05830100 1 Dy Dy5 1 0.19292600 0.93647000 0.44169900 1 Dy Dy6 1 0.30707400 0.06353000 0.94169900 1 Dy Dy7 1 0.80707400 0.43647000 0.55830100 1 Dy Dy8 1 0.30707400 0.43647000 0.94169900 1 Dy Dy9 1 0.80707400 0.06353000 0.55830100 1 Dy Dy10 1 0.69292600 0.93647000 0.05830100 1 Dy Dy11 1 0.19292600 0.56353000 0.44169900 1 Dy Dy12 1 0.47584600 0.25000000 0.48839400 1 Dy Dy13 1 0.97584600 0.25000000 0.01160600 1 Dy Dy14 1 0.52415400 0.75000000 0.51160600 1 Dy Dy15 1 0.02415400 0.75000000 0.98839400 1 Dy Dy16 1 0.31269600 0.25000000 0.21879500 1 Dy Dy17 1 0.81269600 0.25000000 0.28120500 1 Dy Dy18 1 0.68730400 0.75000000 0.78120500 1 Dy Dy19 1 0.18730400 0.75000000 0.71879500 1 Bi Bi20 1 0.40740600 0.75000000 0.95666400 1 Bi Bi21 1 0.90740600 0.75000000 0.54333600 1 Bi Bi22 1 0.59259400 0.25000000 0.04333600 1 Bi Bi23 1 0.09259400 0.25000000 0.45666400 1 Bi Bi24 1 0.56447000 0.99557600 0.32531000 1 Bi Bi25 1 0.06447000 0.50442400 0.17469000 1 Bi Bi26 1 0.43553000 0.49557600 0.67469000 1 Bi Bi27 1 0.93553000 0.00442400 0.82531000 1 Bi Bi28 1 0.43553000 0.00442400 0.67469000 1 Bi Bi29 1 0.93553000 0.49557600 0.82531000 1 Bi Bi30 1 0.56447000 0.50442400 0.32531000 1 Bi Bi31 1 0.06447000 0.99557600 0.17469000 1 " 1191228,mp-1191228,False,0.0,-1.3537255054227082,2001,"# generated using pymatgen data_CsGd2Ag3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.13296429 _cell_length_b 8.13296429 _cell_length_c 17.74808300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.88411047 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGd2Ag3Se5 _chemical_formula_sum 'Cs2 Gd4 Ag6 Se10' _cell_volume 606.66246474 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.56196100 0.43803900 0.25000000 1 Cs Cs1 1 0.43803900 0.56196100 0.75000000 1 Gd Gd2 1 0.69247900 0.30752100 0.90503700 1 Gd Gd3 1 0.30752100 0.69247900 0.09496300 1 Gd Gd4 1 0.69247900 0.30752100 0.59496300 1 Gd Gd5 1 0.30752100 0.69247900 0.40503700 1 Ag Ag6 1 0.84389600 0.15610400 0.25000000 1 Ag Ag7 1 0.15610400 0.84389600 0.75000000 1 Ag Ag8 1 0.91683400 0.08316600 0.95922200 1 Ag Ag9 1 0.08316600 0.91683400 0.04077800 1 Ag Ag10 1 0.91683400 0.08316600 0.54077800 1 Ag Ag11 1 0.08316600 0.91683400 0.45922200 1 Se Se12 1 0.93194800 0.06805200 0.38366300 1 Se Se13 1 0.06805200 0.93194800 0.61633700 1 Se Se14 1 0.93194800 0.06805200 0.11633700 1 Se Se15 1 0.06805200 0.93194800 0.88366300 1 Se Se16 1 0.24794400 0.75205600 0.25000000 1 Se Se17 1 0.75205600 0.24794400 0.75000000 1 Se Se18 1 0.68068600 0.31931400 0.43002300 1 Se Se19 1 0.31931400 0.68068600 0.56997700 1 Se Se20 1 0.68068600 0.31931400 0.06997700 1 Se Se21 1 0.31931400 0.68068600 0.93002300 1 " 31465,mp-31465,False,0.0,-0.6637929903124995,2001,"# generated using pymatgen data_Ho5Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22917500 _cell_length_b 9.51159600 _cell_length_c 11.99667600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho5Bi3 _chemical_formula_sum 'Ho20 Bi12' _cell_volume 939.01087808 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.35383900 0.75000000 0.21606400 1 Ho Ho1 1 0.85383900 0.75000000 0.28393600 1 Ho Ho2 1 0.64616100 0.25000000 0.78393600 1 Ho Ho3 1 0.14616100 0.25000000 0.71606400 1 Ho Ho4 1 0.69208200 0.56415700 0.05898700 1 Ho Ho5 1 0.19208200 0.93584300 0.44101300 1 Ho Ho6 1 0.30791800 0.06415700 0.94101300 1 Ho Ho7 1 0.80791800 0.43584300 0.55898700 1 Ho Ho8 1 0.30791800 0.43584300 0.94101300 1 Ho Ho9 1 0.80791800 0.06415700 0.55898700 1 Ho Ho10 1 0.69208200 0.93584300 0.05898700 1 Ho Ho11 1 0.19208200 0.56415700 0.44101300 1 Ho Ho12 1 0.47711500 0.25000000 0.48906400 1 Ho Ho13 1 0.97711500 0.25000000 0.01093600 1 Ho Ho14 1 0.52288500 0.75000000 0.51093600 1 Ho Ho15 1 0.02288500 0.75000000 0.98906400 1 Ho Ho16 1 0.31482200 0.25000000 0.21812000 1 Ho Ho17 1 0.81482200 0.25000000 0.28188000 1 Ho Ho18 1 0.68517800 0.75000000 0.78188000 1 Ho Ho19 1 0.18517800 0.75000000 0.71812000 1 Bi Bi20 1 0.40542300 0.75000000 0.95747600 1 Bi Bi21 1 0.90542300 0.75000000 0.54252400 1 Bi Bi22 1 0.59457700 0.25000000 0.04252400 1 Bi Bi23 1 0.09457700 0.25000000 0.45747600 1 Bi Bi24 1 0.56582800 0.99629900 0.32568900 1 Bi Bi25 1 0.06582800 0.50370100 0.17431100 1 Bi Bi26 1 0.43417200 0.49629900 0.67431100 1 Bi Bi27 1 0.93417200 0.00370100 0.82568900 1 Bi Bi28 1 0.43417200 0.00370100 0.67431100 1 Bi Bi29 1 0.93417200 0.49629900 0.82568900 1 Bi Bi30 1 0.56582800 0.50370100 0.32568900 1 Bi Bi31 1 0.06582800 0.99629900 0.17431100 1 " 31467,mp-31467,False,0.001795207999982118,-0.5876857332499987,2001,"# generated using pymatgen data_Ga3Pd7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18704240 _cell_length_b 7.18704240 _cell_length_c 5.53947642 _cell_angle_alpha 75.61490296 _cell_angle_beta 75.61490296 _cell_angle_gamma 33.29680295 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga3Pd7 _chemical_formula_sum 'Ga3 Pd7' _cell_volume 151.70764026 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.19100900 0.19100900 0.33772200 1 Ga Ga2 1 0.80899100 0.80899100 0.66227800 1 Pd Pd3 1 0.00000000 0.00000000 0.50000000 1 Pd Pd4 1 0.20611200 0.20611200 0.86154600 1 Pd Pd5 1 0.79388800 0.79388800 0.13845400 1 Pd Pd6 1 0.37438500 0.37438500 0.38508500 1 Pd Pd7 1 0.62561500 0.62561500 0.61491500 1 Pd Pd8 1 0.41782700 0.41782700 0.85544700 1 Pd Pd9 1 0.58217300 0.58217300 0.14455300 1 " 23580,mp-23580,False,0.04299409581597402,-2.053640491875001,2001,"# generated using pymatgen data_Ba5Co5ClO13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78479215 _cell_length_b 5.78479215 _cell_length_c 24.78391200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000171 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Co5ClO13 _chemical_formula_sum 'Ba10 Co10 Cl2 O26' _cell_volume 718.25060563 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.53996800 1 Ba Ba1 1 0.66666700 0.33333300 0.03996800 1 Ba Ba2 1 0.66666700 0.33333300 0.46003200 1 Ba Ba3 1 0.33333300 0.66666700 0.96003200 1 Ba Ba4 1 0.33333300 0.66666700 0.12679700 1 Ba Ba5 1 0.66666700 0.33333300 0.62679700 1 Ba Ba6 1 0.66666700 0.33333300 0.87320300 1 Ba Ba7 1 0.33333300 0.66666700 0.37320300 1 Ba Ba8 1 0.00000000 0.00000000 0.75000000 1 Ba Ba9 1 0.00000000 0.00000000 0.25000000 1 Co Co10 1 0.66666700 0.33333300 0.17667400 1 Co Co11 1 0.00000000 0.00000000 0.00000000 1 Co Co12 1 0.33333300 0.66666700 0.67667400 1 Co Co13 1 0.00000000 0.00000000 0.50000000 1 Co Co14 1 0.66666700 0.33333300 0.32332600 1 Co Co15 1 0.33333300 0.66666700 0.82332600 1 Co Co16 1 0.00000000 0.00000000 0.89667900 1 Co Co17 1 0.00000000 0.00000000 0.39667900 1 Co Co18 1 0.00000000 0.00000000 0.10332100 1 Co Co19 1 0.00000000 0.00000000 0.60332100 1 Cl Cl20 1 0.66666700 0.33333300 0.75000000 1 Cl Cl21 1 0.33333300 0.66666700 0.25000000 1 O O22 1 0.66666700 0.33333300 0.25000000 1 O O23 1 0.33333300 0.66666700 0.75000000 1 O O24 1 0.14850000 0.29699900 0.04770600 1 O O25 1 0.70300100 0.85150000 0.04770600 1 O O26 1 0.14850000 0.85150000 0.04770600 1 O O27 1 0.85150000 0.14850000 0.54770600 1 O O28 1 0.85150000 0.14850000 0.95229400 1 O O29 1 0.85150000 0.70300100 0.54770600 1 O O30 1 0.29699900 0.14850000 0.54770600 1 O O31 1 0.70300100 0.85150000 0.45229400 1 O O32 1 0.14850000 0.29699900 0.45229400 1 O O33 1 0.85150000 0.70300100 0.95229400 1 O O34 1 0.29699900 0.14850000 0.95229400 1 O O35 1 0.14850000 0.85150000 0.45229400 1 O O36 1 0.83756100 0.67512300 0.14778100 1 O O37 1 0.32487700 0.16243900 0.14778100 1 O O38 1 0.83756100 0.16243900 0.14778100 1 O O39 1 0.16243900 0.83756100 0.64778100 1 O O40 1 0.16243900 0.83756100 0.85221900 1 O O41 1 0.16243900 0.32487700 0.64778100 1 O O42 1 0.67512300 0.83756100 0.64778100 1 O O43 1 0.32487700 0.16243900 0.35221900 1 O O44 1 0.83756100 0.16243900 0.35221900 1 O O45 1 0.67512300 0.83756100 0.85221900 1 O O46 1 0.83756100 0.67512300 0.35221900 1 O O47 1 0.16243900 0.32487700 0.85221900 1 " 23544,mp-23544,False,0.0,-1.6132516881818184,2001,"# generated using pymatgen data_Bi4Br2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74144600 _cell_length_b 11.10364400 _cell_length_c 14.80672777 _cell_angle_alpha 81.47133835 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi4Br2O5 _chemical_formula_sum 'Bi16 Br8 O20' _cell_volume 933.50497927 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.27212200 0.78903600 0.15162300 1 Bi Bi1 1 0.77212200 0.21096400 0.84837700 1 Bi Bi2 1 0.77228500 0.64784700 0.30247600 1 Bi Bi3 1 0.27228500 0.35215300 0.69752400 1 Bi Bi4 1 0.21191800 0.73346400 0.88172800 1 Bi Bi5 1 0.71191800 0.26653600 0.11827200 1 Bi Bi6 1 0.66007500 0.59652200 0.04138600 1 Bi Bi7 1 0.16007500 0.40347800 0.95861400 1 Bi Bi8 1 0.18093900 0.43618600 0.21898500 1 Bi Bi9 1 0.68093900 0.56381400 0.78101500 1 Bi Bi10 1 0.74708300 0.27310300 0.37278300 1 Bi Bi11 1 0.24708300 0.72689700 0.62721700 1 Bi Bi12 1 0.25960700 0.07779300 0.54258700 1 Bi Bi13 1 0.75960700 0.92220700 0.45741300 1 Bi Bi14 1 0.75529100 0.90524000 0.70631400 1 Bi Bi15 1 0.25529100 0.09476000 0.29368600 1 Br Br16 1 0.26626800 0.78617200 0.37952800 1 Br Br17 1 0.76626800 0.21382800 0.62047200 1 Br Br18 1 0.79042800 0.62431300 0.55049100 1 Br Br19 1 0.29042800 0.37568700 0.44950900 1 Br Br20 1 0.76577400 0.94808900 0.22790900 1 Br Br21 1 0.78925100 0.87534600 0.93774700 1 Br Br22 1 0.28925100 0.12465400 0.06225300 1 Br Br23 1 0.26577400 0.05191100 0.77209100 1 O O24 1 0.31497700 0.70490300 0.03255600 1 O O25 1 0.81497700 0.29509700 0.96744400 1 O O26 1 0.01750600 0.65320000 0.19263000 1 O O27 1 0.51750600 0.34680000 0.80737000 1 O O28 1 0.51854200 0.64746800 0.19669600 1 O O29 1 0.01854200 0.35253200 0.80330400 1 O O30 1 0.82817800 0.45919100 0.29719700 1 O O31 1 0.32817800 0.54080900 0.70280300 1 O O32 1 0.97269200 0.42391700 0.09540900 1 O O33 1 0.47269200 0.57608300 0.90459100 1 O O34 1 0.47110700 0.42389900 0.08774600 1 O O35 1 0.97110700 0.57610100 0.91225400 1 O O36 1 0.00208200 0.92188300 0.57938200 1 O O37 1 0.50208200 0.07811700 0.42061800 1 O O38 1 0.51706000 0.91898100 0.57996500 1 O O39 1 0.01706000 0.08101900 0.42003500 1 O O40 1 0.49238300 0.25540200 0.26358400 1 O O41 1 0.50233200 0.75159600 0.74162600 1 O O42 1 0.00233200 0.24840400 0.25837400 1 O O43 1 0.99238300 0.74459800 0.73641600 1 " 23522,mp-23522,False,0.006601201666667222,-2.2614701275000004,2001,"# generated using pymatgen data_BaZnCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59373700 _cell_length_b 6.94236700 _cell_length_c 15.59730500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnCl4 _chemical_formula_sum 'Ba4 Zn4 Cl16' _cell_volume 713.98445092 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.75000000 0.62907900 1 Ba Ba1 1 0.00000000 0.25000000 0.87092100 1 Ba Ba2 1 0.50000000 0.25000000 0.37092100 1 Ba Ba3 1 0.00000000 0.75000000 0.12907900 1 Zn Zn4 1 0.00000000 0.75000000 0.39056500 1 Zn Zn5 1 0.50000000 0.25000000 0.10943500 1 Zn Zn6 1 0.00000000 0.25000000 0.60943500 1 Zn Zn7 1 0.50000000 0.75000000 0.89056500 1 Cl Cl8 1 0.85380900 0.47364400 0.70012800 1 Cl Cl9 1 0.35380900 0.52635600 0.79987200 1 Cl Cl10 1 0.64619100 0.97364400 0.79987200 1 Cl Cl11 1 0.14619100 0.02635600 0.70012800 1 Cl Cl12 1 0.14619100 0.52635600 0.29987200 1 Cl Cl13 1 0.64619100 0.47364400 0.20012800 1 Cl Cl14 1 0.35380900 0.02635600 0.20012800 1 Cl Cl15 1 0.85380900 0.97364400 0.29987200 1 Cl Cl16 1 0.75413200 0.59293100 0.96238900 1 Cl Cl17 1 0.25413200 0.40706900 0.53761100 1 Cl Cl18 1 0.74586800 0.09293100 0.53761100 1 Cl Cl19 1 0.24586800 0.90706900 0.96238900 1 Cl Cl20 1 0.24586800 0.40706900 0.03761100 1 Cl Cl21 1 0.74586800 0.59293100 0.46238900 1 Cl Cl22 1 0.25413200 0.90706900 0.46238900 1 Cl Cl23 1 0.75413200 0.09293100 0.03761100 1 " 18296,mp-18296,False,0.007139751118415916,-3.2503494559210537,2001,"# generated using pymatgen data_Ba5Dy8Zn4O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24409088 _cell_length_b 10.24409088 _cell_length_c 10.24409088 _cell_angle_alpha 94.53034897 _cell_angle_beta 94.53034897 _cell_angle_gamma 147.35465266 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Dy8Zn4O21 _chemical_formula_sum 'Ba5 Dy8 Zn4 O21' _cell_volume 556.53714492 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.46512700 0.86075800 0.32588500 1 Ba Ba1 1 0.13924200 0.46512700 0.60436800 1 Ba Ba2 1 0.86075800 0.53487300 0.39563200 1 Ba Ba3 1 0.53487300 0.13924200 0.67411500 1 Ba Ba4 1 0.00000000 0.00000000 0.00000000 1 Dy Dy5 1 0.58866700 0.64217000 0.23083700 1 Dy Dy6 1 0.35783000 0.58866700 0.94649700 1 Dy Dy7 1 0.64217000 0.41133300 0.05350300 1 Dy Dy8 1 0.41133300 0.35783000 0.76916300 1 Dy Dy9 1 0.75269700 0.83214700 0.58484400 1 Dy Dy10 1 0.16785300 0.75269700 0.92055000 1 Dy Dy11 1 0.83214700 0.24730300 0.07945000 1 Dy Dy12 1 0.24730300 0.16785300 0.41515600 1 Zn Zn13 1 0.95938500 0.74918000 0.70856600 1 Zn Zn14 1 0.25082000 0.95938500 0.21020500 1 Zn Zn15 1 0.74918000 0.04061500 0.78979500 1 Zn Zn16 1 0.04061500 0.25082000 0.29143400 1 O O17 1 0.09959200 0.99046500 0.59429900 1 O O18 1 0.50529300 0.09959200 0.10912700 1 O O19 1 0.99046500 0.39616600 0.89087300 1 O O20 1 0.39616600 0.50529300 0.40570100 1 O O21 1 0.90040800 0.00953500 0.40570100 1 O O22 1 0.49470700 0.90040800 0.89087300 1 O O23 1 0.00953500 0.60383400 0.10912700 1 O O24 1 0.60383400 0.49470700 0.59429900 1 O O25 1 0.92782300 0.79779000 0.22564400 1 O O26 1 0.70217900 0.92782300 0.13003300 1 O O27 1 0.79779000 0.57214600 0.86996700 1 O O28 1 0.57214600 0.70217900 0.77435600 1 O O29 1 0.07217700 0.20221000 0.77435600 1 O O30 1 0.29782100 0.07217700 0.86996700 1 O O31 1 0.20221000 0.42785400 0.13003300 1 O O32 1 0.42785400 0.29782100 0.22564400 1 O O33 1 0.37197800 0.03727100 0.40924900 1 O O34 1 0.50000000 0.50000000 0.00000000 1 O O35 1 0.62802200 0.96272900 0.59075100 1 O O36 1 0.03727100 0.62802200 0.66529300 1 O O37 1 0.96272900 0.37197800 0.33470700 1 " 1008283,mp-1008283,False,0.7278275449999998,0.7278275449999998,2001,"# generated using pymatgen data_Ba _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39698172 _cell_length_b 7.39698172 _cell_length_c 4.07133200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999750 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba _chemical_formula_sum Ba2 _cell_volume 192.91955534 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.50000000 1 Ba Ba1 1 0.33333300 0.66666700 0.50000000 1 " 31438,mp-31438,False,0.0,-0.8849647072222228,2001,"# generated using pymatgen data_YZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.86816708 _cell_length_b 8.86816708 _cell_length_c 8.86816708 _cell_angle_alpha 152.05480775 _cell_angle_beta 152.05480775 _cell_angle_gamma 39.93327031 _symmetry_Int_Tables_number 1 _chemical_formula_structural YZrSb _chemical_formula_sum 'Y2 Zr2 Sb2' _cell_volume 152.86983822 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.32338100 0.32338100 0.00000000 1 Y Y1 1 0.67661900 0.67661900 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1 Sb Sb4 1 0.13310900 0.13310900 0.00000000 1 Sb Sb5 1 0.86689100 0.86689100 0.00000000 1 " 17816,mp-17816,False,0.0034363115909101793,-1.8818324036598748,2001,"# generated using pymatgen data_Na5AsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03695400 _cell_length_b 6.50431800 _cell_length_c 16.62694200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5AsO5 _chemical_formula_sum 'Na20 As4 O20' _cell_volume 652.87797003 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.55850200 0.75000000 0.41066700 1 Na Na1 1 0.55850200 0.25000000 0.08933300 1 Na Na2 1 0.44149800 0.25000000 0.58933300 1 Na Na3 1 0.44149800 0.75000000 0.91066700 1 Na Na4 1 0.42406900 0.50000000 0.25000000 1 Na Na5 1 0.57593100 0.00000000 0.75000000 1 Na Na6 1 0.86607900 0.49425000 0.58538100 1 Na Na7 1 0.86607900 0.50575000 0.91461900 1 Na Na8 1 0.13392100 0.99425000 0.41461900 1 Na Na9 1 0.13392100 0.00575000 0.08538100 1 Na Na10 1 0.13392100 0.50575000 0.41461900 1 Na Na11 1 0.13392100 0.49425000 0.08538100 1 Na Na12 1 0.86607900 0.00575000 0.58538100 1 Na Na13 1 0.86607900 0.99425000 0.91461900 1 Na Na14 1 0.08674400 0.75000000 0.76993000 1 Na Na15 1 0.08674400 0.25000000 0.73007000 1 Na Na16 1 0.91325600 0.25000000 0.23007000 1 Na Na17 1 0.91325600 0.75000000 0.26993000 1 Na Na18 1 0.57593100 0.50000000 0.75000000 1 Na Na19 1 0.42406900 0.00000000 0.25000000 1 As As20 1 0.30662200 0.75000000 0.59594000 1 As As21 1 0.30662200 0.25000000 0.90406000 1 As As22 1 0.69337800 0.25000000 0.40406000 1 As As23 1 0.69337800 0.75000000 0.09594000 1 O O24 1 0.42701200 0.75000000 0.05817300 1 O O25 1 0.42701200 0.25000000 0.44182700 1 O O26 1 0.57298800 0.25000000 0.94182700 1 O O27 1 0.57298800 0.75000000 0.55817300 1 O O28 1 0.74371700 0.25000000 0.67585300 1 O O29 1 0.74371700 0.75000000 0.82414700 1 O O30 1 0.11071500 0.75000000 0.52012100 1 O O31 1 0.11071500 0.25000000 0.97987900 1 O O32 1 0.88928500 0.25000000 0.47987900 1 O O33 1 0.88928500 0.75000000 0.02012100 1 O O34 1 0.74433000 0.46471500 0.34505000 1 O O35 1 0.74433000 0.53528500 0.15495000 1 O O36 1 0.25567000 0.96471500 0.65495000 1 O O37 1 0.25567000 0.03528500 0.84505000 1 O O38 1 0.25567000 0.53528500 0.65495000 1 O O39 1 0.25567000 0.46471500 0.84505000 1 O O40 1 0.74433000 0.03528500 0.34505000 1 O O41 1 0.74433000 0.96471500 0.15495000 1 O O42 1 0.25628300 0.75000000 0.32414700 1 O O43 1 0.25628300 0.25000000 0.17585300 1 " 18204,mp-18204,False,0.06111108745614313,-2.684278503552632,2001,"# generated using pymatgen data_Ba5Yb8Zn4O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.19307697 _cell_length_b 10.19307697 _cell_length_c 10.19307697 _cell_angle_alpha 94.44610268 _cell_angle_beta 94.44610268 _cell_angle_gamma 147.66737724 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Yb8Zn4O21 _chemical_formula_sum 'Ba5 Yb8 Zn4 O21' _cell_volume 544.01731102 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.46691800 0.85589500 0.32281300 1 Ba Ba1 1 0.14410500 0.46691800 0.61102300 1 Ba Ba2 1 0.85589500 0.53308200 0.38897700 1 Ba Ba3 1 0.53308200 0.14410500 0.67718700 1 Ba Ba4 1 0.00000000 0.00000000 0.00000000 1 Yb Yb5 1 0.59150000 0.63992200 0.23142200 1 Yb Yb6 1 0.36007800 0.59150000 0.95157800 1 Yb Yb7 1 0.63992200 0.40850000 0.04842200 1 Yb Yb8 1 0.40850000 0.36007800 0.76857800 1 Yb Yb9 1 0.75021600 0.83306800 0.58328400 1 Yb Yb10 1 0.16693200 0.75021600 0.91714800 1 Yb Yb11 1 0.83306800 0.24978400 0.08285200 1 Yb Yb12 1 0.24978400 0.16693200 0.41671600 1 Zn Zn13 1 0.95777000 0.75429600 0.71206600 1 Zn Zn14 1 0.24570400 0.95777000 0.20347400 1 Zn Zn15 1 0.75429600 0.04223000 0.79652600 1 Zn Zn16 1 0.04223000 0.24570400 0.28793400 1 O O17 1 0.09466500 0.97720900 0.59280000 1 O O18 1 0.50186500 0.09466500 0.11745600 1 O O19 1 0.97720900 0.38440900 0.88254400 1 O O20 1 0.38440900 0.50186500 0.40720000 1 O O21 1 0.90533500 0.02279100 0.40720000 1 O O22 1 0.49813500 0.90533500 0.88254400 1 O O23 1 0.02279100 0.61559100 0.11745600 1 O O24 1 0.61559100 0.49813500 0.59280000 1 O O25 1 0.93731800 0.79934000 0.22148700 1 O O26 1 0.71583100 0.93731800 0.13797800 1 O O27 1 0.79934000 0.57785300 0.86202200 1 O O28 1 0.57785300 0.71583100 0.77851300 1 O O29 1 0.06268200 0.20066000 0.77851300 1 O O30 1 0.28416900 0.06268200 0.86202200 1 O O31 1 0.20066000 0.42214700 0.13797800 1 O O32 1 0.42214700 0.28416900 0.22148700 1 O O33 1 0.37260500 0.03113800 0.40374300 1 O O34 1 0.50000000 0.50000000 0.00000000 1 O O35 1 0.62739500 0.96886200 0.59625700 1 O O36 1 0.03113800 0.62739500 0.65853300 1 O O37 1 0.96886200 0.37260500 0.34146700 1 " 18198,mp-18198,False,0.0,-1.001830913888889,2001,"# generated using pymatgen data_ScSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45325820 _cell_length_b 7.45325820 _cell_length_c 7.43038400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000178 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScSnPt _chemical_formula_sum 'Sc6 Sn6 Pt6' _cell_volume 357.46556785 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.40458400 0.01801200 0.25000000 1 Sc Sc1 1 0.61342800 0.59541600 0.25000000 1 Sc Sc2 1 0.98198800 0.38657200 0.25000000 1 Sc Sc3 1 0.38657200 0.98198800 0.75000000 1 Sc Sc4 1 0.59541600 0.61342800 0.75000000 1 Sc Sc5 1 0.01801200 0.40458400 0.75000000 1 Sn Sn6 1 0.27260600 0.27260600 0.00000000 1 Sn Sn7 1 0.00000000 0.72739400 0.00000000 1 Sn Sn8 1 0.00000000 0.72739400 0.50000000 1 Sn Sn9 1 0.72739400 0.00000000 0.50000000 1 Sn Sn10 1 0.27260600 0.27260600 0.50000000 1 Sn Sn11 1 0.72739400 0.00000000 0.00000000 1 Pt Pt12 1 0.00000000 0.00000000 0.75000000 1 Pt Pt13 1 0.00000000 0.00000000 0.25000000 1 Pt Pt14 1 0.66666700 0.33333300 0.96342400 1 Pt Pt15 1 0.33333300 0.66666700 0.46342400 1 Pt Pt16 1 0.33333300 0.66666700 0.03657600 1 Pt Pt17 1 0.66666700 0.33333300 0.53657600 1 " 10857,mp-10857,False,0.008674413499999645,-0.43852149399999973,2001,"# generated using pymatgen data_Tm(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33087200 _cell_length_b 5.33087200 _cell_length_c 3.48223100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(BC)2 _chemical_formula_sum 'Tm2 B4 C4' _cell_volume 98.95872405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.50000000 0.50000000 0.00000000 1 Tm Tm1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13627000 0.63627000 0.50000000 1 B B3 1 0.63627000 0.86373000 0.50000000 1 B B4 1 0.86373000 0.36373000 0.50000000 1 B B5 1 0.36373000 0.13627000 0.50000000 1 C C6 1 0.83766200 0.66233800 0.50000000 1 C C7 1 0.33766200 0.83766200 0.50000000 1 C C8 1 0.66233800 0.16233800 0.50000000 1 C C9 1 0.16233800 0.33766200 0.50000000 1 " 10856,mp-10856,False,0.0,-0.4416878056666661,2001,"# generated using pymatgen data_Er(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33839300 _cell_length_b 5.33839300 _cell_length_c 3.51412100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(BC)2 _chemical_formula_sum 'Er2 B4 C4' _cell_volume 100.14696585 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.50000000 0.00000000 1 Er Er1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13646400 0.63646400 0.50000000 1 B B3 1 0.63646400 0.86353600 0.50000000 1 B B4 1 0.86353600 0.36353600 0.50000000 1 B B5 1 0.36353600 0.13646400 0.50000000 1 C C6 1 0.83787000 0.66213000 0.50000000 1 C C7 1 0.33787000 0.83787000 0.50000000 1 C C8 1 0.66213000 0.16213000 0.50000000 1 C C9 1 0.16213000 0.33787000 0.50000000 1 " 10854,mp-10854,False,0.0,-0.44783308766666463,2001,"# generated using pymatgen data_Tb(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35821700 _cell_length_b 5.35821700 _cell_length_c 3.60098900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(BC)2 _chemical_formula_sum 'Tb2 B4 C4' _cell_volume 103.38615658 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.50000000 0.00000000 1 Tb Tb1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13691700 0.63691700 0.50000000 1 B B3 1 0.63691700 0.86308300 0.50000000 1 B B4 1 0.86308300 0.36308300 0.50000000 1 B B5 1 0.36308300 0.13691700 0.50000000 1 C C6 1 0.83833800 0.66166200 0.50000000 1 C C7 1 0.33833800 0.83833800 0.50000000 1 C C8 1 0.66166200 0.16166200 0.50000000 1 C C9 1 0.16166200 0.33833800 0.50000000 1 " 10853,mp-10853,False,0.0,-0.39484054866666585,2001,"# generated using pymatgen data_Pr(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40374900 _cell_length_b 5.40374900 _cell_length_c 3.88348700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(BC)2 _chemical_formula_sum 'Pr2 B4 C4' _cell_volume 113.39977478 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.50000000 0.50000000 0.00000000 1 Pr Pr1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13819900 0.63819900 0.50000000 1 B B3 1 0.63819900 0.86180100 0.50000000 1 B B4 1 0.86180100 0.36180100 0.50000000 1 B B5 1 0.36180100 0.13819900 0.50000000 1 C C6 1 0.83953500 0.66046500 0.50000000 1 C C7 1 0.33953500 0.83953500 0.50000000 1 C C8 1 0.66046500 0.16046500 0.50000000 1 C C9 1 0.16046500 0.33953500 0.50000000 1 " 10852,mp-10852,False,0.0,-0.43845897166666675,2001,"# generated using pymatgen data_La(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40282600 _cell_length_b 5.40282600 _cell_length_c 3.98223200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(BC)2 _chemical_formula_sum 'La2 B4 C4' _cell_volume 116.24345783 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13792600 0.63792600 0.50000000 1 B B3 1 0.63792600 0.86207400 0.50000000 1 B B4 1 0.86207400 0.36207400 0.50000000 1 B B5 1 0.36207400 0.13792600 0.50000000 1 C C6 1 0.83905500 0.66094500 0.50000000 1 C C7 1 0.33905500 0.83905500 0.50000000 1 C C8 1 0.66094500 0.16094500 0.50000000 1 C C9 1 0.16094500 0.33905500 0.50000000 1 " 10851,mp-10851,False,0.012694615555554734,-3.2544845777777787,2001,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10537573 _cell_length_b 5.10537573 _cell_length_c 5.59136400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999650 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si3 O6' _cell_volume 126.21292506 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.00000000 0.50000000 0.33333300 1 Si Si1 1 0.50000000 0.50000000 0.66666700 1 Si Si2 1 0.50000000 0.00000000 0.00000000 1 O O3 1 0.58346700 0.79173300 0.83333300 1 O O4 1 0.79173300 0.58346700 0.50000000 1 O O5 1 0.79173300 0.20826700 0.16666700 1 O O6 1 0.41653300 0.20826700 0.83333300 1 O O7 1 0.20826700 0.41653300 0.50000000 1 O O8 1 0.20826700 0.79173300 0.16666700 1 " 10850,mp-10850,False,0.0,-0.5776493791666665,2001,"# generated using pymatgen data_SbTePd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64136400 _cell_length_b 6.64136400 _cell_length_c 6.64136400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbTePd _chemical_formula_sum 'Sb4 Te4 Pd4' _cell_volume 292.93539571 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.62724000 0.62724000 0.62724000 1 Sb Sb1 1 0.87276000 0.37276000 0.12724000 1 Sb Sb2 1 0.12724000 0.87276000 0.37276000 1 Sb Sb3 1 0.37276000 0.12724000 0.87276000 1 Te Te4 1 0.37405200 0.37405200 0.37405200 1 Te Te5 1 0.12594800 0.62594800 0.87405200 1 Te Te6 1 0.87405200 0.12594800 0.62594800 1 Te Te7 1 0.62594800 0.87405200 0.12594800 1 Pd Pd8 1 0.00393400 0.00393400 0.00393400 1 Pd Pd9 1 0.49606600 0.99606600 0.50393400 1 Pd Pd10 1 0.50393400 0.49606600 0.99606600 1 Pd Pd11 1 0.99606600 0.50393400 0.49606600 1 " 10846,mp-10846,False,0.0,-0.44739250578124984,2001,"# generated using pymatgen data_NiAsSe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87065300 _cell_length_b 5.87065300 _cell_length_c 5.87065300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiAsSe _chemical_formula_sum 'Ni4 As4 Se4' _cell_volume 202.32951158 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00328700 0.00328700 0.00328700 1 Ni Ni1 1 0.49671300 0.99671300 0.50328700 1 Ni Ni2 1 0.50328700 0.49671300 0.99671300 1 Ni Ni3 1 0.99671300 0.50328700 0.49671300 1 As As4 1 0.62350100 0.62350100 0.62350100 1 As As5 1 0.87649900 0.37649900 0.12350100 1 As As6 1 0.12350100 0.87649900 0.37649900 1 As As7 1 0.37649900 0.12350100 0.87649900 1 Se Se8 1 0.37822500 0.37822500 0.37822500 1 Se Se9 1 0.12177500 0.62177500 0.87822500 1 Se Se10 1 0.87822500 0.12177500 0.62177500 1 Se Se11 1 0.62177500 0.87822500 0.12177500 1 " 10838,mp-10838,False,0.0,-1.0936585256968392,2001,"# generated using pymatgen data_NaYb(PS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32236700 _cell_length_b 7.34485249 _cell_length_c 9.87572317 _cell_angle_alpha 87.28203634 _cell_angle_beta 75.24000696 _cell_angle_gamma 87.97242783 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYb(PS3)2 _chemical_formula_sum 'Na2 Yb2 P4 S12' _cell_volume 512.87959287 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.52388700 0.37250600 0.32964900 1 Na Na1 1 0.47611300 0.62749400 0.67035100 1 Yb Yb2 1 0.95089000 0.11700200 0.71750800 1 Yb Yb3 1 0.04911000 0.88299800 0.28249200 1 P P4 1 0.73471300 0.03008500 0.05993900 1 P P5 1 0.26528700 0.96991500 0.94006100 1 P P6 1 0.05392000 0.60522000 0.55895200 1 P P7 1 0.94608000 0.39478000 0.44104800 1 S S8 1 0.66851800 0.00310600 0.26619000 1 S S9 1 0.67062100 0.25552100 0.96753600 1 S S10 1 0.91267800 0.51620200 0.26143600 1 S S11 1 0.33148200 0.99689400 0.73381000 1 S S12 1 0.84992600 0.80847300 0.57550400 1 S S13 1 0.08732200 0.48379800 0.73856400 1 S S14 1 0.15007400 0.19152700 0.42449600 1 S S15 1 0.85590600 0.82767900 0.94515300 1 S S16 1 0.29904800 0.69697300 0.42669200 1 S S17 1 0.70095200 0.30302700 0.57330800 1 S S18 1 0.14409400 0.17232100 0.05484700 1 S S19 1 0.32937900 0.74447900 0.03246400 1 " 10837,mp-10837,False,0.0,-3.192415742100314,2001,"# generated using pymatgen data_Na2MgInF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46185800 _cell_length_b 7.67550200 _cell_length_c 10.62244900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MgInF7 _chemical_formula_sum 'Na8 Mg4 In4 F28' _cell_volume 608.38489657 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.00000000 0.00000000 1 Na Na2 1 0.00000000 0.50000000 0.50000000 1 Na Na3 1 0.50000000 0.50000000 0.50000000 1 Na Na4 1 0.25000000 0.23288700 0.27160900 1 Na Na5 1 0.25000000 0.26711300 0.77160900 1 Na Na6 1 0.75000000 0.73288700 0.22839100 1 Na Na7 1 0.75000000 0.76711300 0.72839100 1 Mg Mg8 1 0.50000000 0.00000000 0.50000000 1 Mg Mg9 1 0.50000000 0.50000000 0.00000000 1 Mg Mg10 1 0.00000000 0.00000000 0.50000000 1 Mg Mg11 1 0.00000000 0.50000000 0.00000000 1 In In12 1 0.25000000 0.74974200 0.26323100 1 In In13 1 0.75000000 0.25025800 0.73676900 1 In In14 1 0.75000000 0.24974200 0.23676900 1 In In15 1 0.25000000 0.75025800 0.76323100 1 F F16 1 0.45205900 0.67496700 0.13541900 1 F F17 1 0.95205900 0.32503300 0.86458100 1 F F18 1 0.54794100 0.17496700 0.36458100 1 F F19 1 0.04794100 0.82503300 0.63541900 1 F F20 1 0.54794100 0.32503300 0.86458100 1 F F21 1 0.04794100 0.67496700 0.13541900 1 F F22 1 0.45205900 0.82503300 0.63541900 1 F F23 1 0.95205900 0.17496700 0.36458100 1 F F24 1 0.51913000 0.29955600 0.12479100 1 F F25 1 0.01913000 0.70044400 0.87520900 1 F F26 1 0.48087000 0.79955600 0.37520900 1 F F27 1 0.98087000 0.20044400 0.62479100 1 F F28 1 0.48087000 0.70044400 0.87520900 1 F F29 1 0.98087000 0.29955600 0.12479100 1 F F30 1 0.51913000 0.20044400 0.62479100 1 F F31 1 0.01913000 0.79955600 0.37520900 1 F F32 1 0.25000000 0.50634100 0.35987500 1 F F33 1 0.75000000 0.49365900 0.64012500 1 F F34 1 0.75000000 0.00634100 0.14012500 1 F F35 1 0.25000000 0.99365900 0.85987500 1 F F36 1 0.25000000 0.98358300 0.15961700 1 F F37 1 0.75000000 0.01641700 0.84038300 1 F F38 1 0.75000000 0.48358300 0.34038300 1 F F39 1 0.25000000 0.51641700 0.65961700 1 F F40 1 0.25000000 0.05166800 0.46560800 1 F F41 1 0.75000000 0.94833200 0.53439200 1 F F42 1 0.75000000 0.55166800 0.03439200 1 F F43 1 0.25000000 0.44833200 0.96560800 1 " 10835,mp-10835,False,0.0,-1.884496961875,2001,"# generated using pymatgen data_RbSm2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29533667 _cell_length_b 7.29533667 _cell_length_c 13.97038100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.74542029 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSm2CuS4 _chemical_formula_sum 'Rb2 Sm4 Cu2 S8' _cell_volume 396.80905681 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.10643400 0.89356600 0.25000000 1 Rb Rb1 1 0.89356600 0.10643400 0.75000000 1 Sm Sm2 1 0.63437600 0.36562400 0.93824600 1 Sm Sm3 1 0.36562400 0.63437600 0.43824600 1 Sm Sm4 1 0.63437600 0.36562400 0.56175400 1 Sm Sm5 1 0.36562400 0.63437600 0.06175400 1 Cu Cu6 1 0.16475900 0.83524100 0.75000000 1 Cu Cu7 1 0.83524100 0.16475900 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.42447300 0.57552700 0.25000000 1 S S11 1 0.57552700 0.42447300 0.75000000 1 S S12 1 0.74008400 0.25991600 0.38874500 1 S S13 1 0.25991600 0.74008400 0.88874500 1 S S14 1 0.25991600 0.74008400 0.61125500 1 S S15 1 0.74008400 0.25991600 0.11125500 1 " 10834,mp-10834,False,0.0,-1.8716965812500002,2001,"# generated using pymatgen data_RbNd2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37361934 _cell_length_b 7.37361934 _cell_length_c 14.08177700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.74771349 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNd2CuS4 _chemical_formula_sum 'Rb2 Nd4 Cu2 S8' _cell_volume 408.57707301 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.10594900 0.89405100 0.25000000 1 Rb Rb1 1 0.89405100 0.10594900 0.75000000 1 Nd Nd2 1 0.63445700 0.36554300 0.93851400 1 Nd Nd3 1 0.36554300 0.63445700 0.43851400 1 Nd Nd4 1 0.63445700 0.36554300 0.56148600 1 Nd Nd5 1 0.36554300 0.63445700 0.06148600 1 Cu Cu6 1 0.16465000 0.83535000 0.75000000 1 Cu Cu7 1 0.83535000 0.16465000 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.42420200 0.57579800 0.25000000 1 S S11 1 0.57579800 0.42420200 0.75000000 1 S S12 1 0.74000600 0.25999400 0.38722700 1 S S13 1 0.25999400 0.74000600 0.88722700 1 S S14 1 0.25999400 0.74000600 0.61277300 1 S S15 1 0.74000600 0.25999400 0.11277300 1 " 10821,mp-10821,False,0.3411995739062501,0.3173489175000004,2001,"# generated using pymatgen data_RbC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.80064900 _cell_length_b 9.47494900 _cell_length_c 9.85475000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbC _chemical_formula_sum 'Rb8 C8' _cell_volume 448.25221680 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.98707800 0.66854400 1 Rb Rb1 1 0.75000000 0.01292200 0.33145600 1 Rb Rb2 1 0.25000000 0.48707800 0.83145600 1 Rb Rb3 1 0.75000000 0.51292200 0.16854400 1 Rb Rb4 1 0.25000000 0.33917600 0.42774300 1 Rb Rb5 1 0.75000000 0.66082400 0.57225700 1 Rb Rb6 1 0.25000000 0.83917600 0.07225700 1 Rb Rb7 1 0.75000000 0.16082400 0.92774300 1 C C8 1 0.25000000 0.66872100 0.35333800 1 C C9 1 0.75000000 0.33127900 0.64666200 1 C C10 1 0.25000000 0.16872100 0.14666200 1 C C11 1 0.75000000 0.83127900 0.85333800 1 C C12 1 0.25000000 0.78942300 0.40932800 1 C C13 1 0.75000000 0.21057700 0.59067200 1 C C14 1 0.25000000 0.28942300 0.09067200 1 C C15 1 0.75000000 0.71057700 0.90932800 1 " 10816,mp-10816,False,0.0052862843749998945,-0.7688214954166668,2001,"# generated using pymatgen data_NdAgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06591600 _cell_length_b 4.06591600 _cell_length_c 10.65990600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdAgAs2 _chemical_formula_sum 'Nd2 Ag2 As4' _cell_volume 176.22607934 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.27061200 1 Nd Nd1 1 0.50000000 0.00000000 0.72938800 1 Ag Ag2 1 0.50000000 0.50000000 0.00000000 1 Ag Ag3 1 0.00000000 0.00000000 0.00000000 1 As As4 1 0.00000000 0.50000000 0.82119100 1 As As5 1 0.50000000 0.00000000 0.17880900 1 As As6 1 0.50000000 0.50000000 0.50000000 1 As As7 1 0.00000000 0.00000000 0.50000000 1 " 10814,mp-10814,False,0.0,-2.9997611794444445,2001,"# generated using pymatgen data_SrLiBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70737900 _cell_length_b 6.66675200 _cell_length_c 7.89710088 _cell_angle_alpha 56.09672539 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiBO3 _chemical_formula_sum 'Sr4 Li4 B4 O12' _cell_volume 293.09112822 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.38041000 0.66327500 0.62955700 1 Sr Sr1 1 0.88041000 0.33672500 0.87044300 1 Sr Sr2 1 0.61959000 0.33672500 0.37044300 1 Sr Sr3 1 0.11959000 0.66327500 0.12955700 1 Li Li4 1 0.09661500 0.09097900 0.30869700 1 Li Li5 1 0.59661500 0.90902100 0.19130300 1 Li Li6 1 0.90338500 0.90902100 0.69130300 1 Li Li7 1 0.40338500 0.09097900 0.80869700 1 B B8 1 0.62884700 0.76115700 0.92647700 1 B B9 1 0.12884700 0.23884300 0.57352300 1 B B10 1 0.37115300 0.23884300 0.07352300 1 B B11 1 0.87115300 0.76115700 0.42647700 1 O O12 1 0.39840200 0.06539100 0.28209400 1 O O13 1 0.29429300 0.38908500 0.50699100 1 O O14 1 0.70570700 0.61091500 0.49300900 1 O O15 1 0.20570700 0.38908500 0.00699100 1 O O16 1 0.48948300 0.74460600 0.06432500 1 O O17 1 0.98948300 0.25539400 0.43567500 1 O O18 1 0.51051700 0.25539400 0.93567500 1 O O19 1 0.01051700 0.74460600 0.56432500 1 O O20 1 0.60159800 0.93460900 0.71790600 1 O O21 1 0.10159800 0.06539100 0.78209400 1 O O22 1 0.79429300 0.61091500 0.99300900 1 O O23 1 0.89840200 0.93460900 0.21790600 1 " 10810,mp-10810,False,0.005325125625000204,-2.839515473125,2001,"# generated using pymatgen data_TiAgF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26291963 _cell_length_b 5.45788294 _cell_length_c 5.86865860 _cell_angle_alpha 94.08180942 _cell_angle_beta 117.19884575 _cell_angle_gamma 118.69592736 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiAgF6 _chemical_formula_sum 'Ti1 Ag1 F6' _cell_volume 122.05155096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.50000000 0.50000000 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.86786300 0.70517000 0.29093100 1 F F3 1 0.13213700 0.29483000 0.70906900 1 F F4 1 0.47044400 0.85918100 0.72737600 1 F F5 1 0.52955600 0.14081900 0.27262400 1 F F6 1 0.89193200 0.61728800 0.74120400 1 F F7 1 0.10806800 0.38271200 0.25879600 1 " 10809,mp-10809,False,0.0,-2.268524623333333,2001,"# generated using pymatgen data_AgSnF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32967758 _cell_length_b 5.46726700 _cell_length_c 5.74705736 _cell_angle_alpha 64.09694038 _cell_angle_beta 89.46498017 _cell_angle_gamma 61.45952692 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSnF6 _chemical_formula_sum 'Ag1 Sn1 F6' _cell_volume 128.05106902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.50000000 0.00000000 0.50000000 1 F F2 1 0.57768000 0.56646100 0.71981400 1 F F3 1 0.42232000 0.43353900 0.28018600 1 F F4 1 0.74511600 0.85596900 0.26038200 1 F F5 1 0.25488400 0.14403100 0.73961800 1 F F6 1 0.12949000 0.12838700 0.26152500 1 F F7 1 0.87051000 0.87161300 0.73847500 1 " 10804,mp-10804,False,0.0031421600000083316,-3.3448668736314655,2001,"# generated using pymatgen data_NaYPO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71600278 _cell_length_b 5.71600278 _cell_length_c 6.54622008 _cell_angle_alpha 77.42381191 _cell_angle_beta 77.42381191 _cell_angle_gamma 75.63820385 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYPO4F _chemical_formula_sum 'Na2 Y2 P2 O8 F2' _cell_volume 199.17216146 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.29310600 0.70689400 0.50000000 1 Na Na1 1 0.70689400 0.29310600 0.50000000 1 Y Y2 1 0.28234300 0.28234300 0.11724500 1 Y Y3 1 0.71765700 0.71765700 0.88275500 1 P P4 1 0.15439900 0.15439900 0.72348300 1 P P5 1 0.84560100 0.84560100 0.27651700 1 O O6 1 0.01719400 0.01719400 0.27203600 1 O O7 1 0.98280600 0.98280600 0.72796400 1 O O8 1 0.25708100 0.25708100 0.49190700 1 O O9 1 0.74291900 0.74291900 0.50809300 1 O O10 1 0.02016600 0.37055300 0.84480600 1 O O11 1 0.97983400 0.62944700 0.15519400 1 O O12 1 0.62944700 0.97983400 0.15519400 1 O O13 1 0.37055300 0.02016600 0.84480600 1 F F14 1 0.48204800 0.48204800 0.81020700 1 F F15 1 0.51795200 0.51795200 0.18979300 1 " 1191066,mp-1191066,False,0.0,-3.077486685454545,2001,"# generated using pymatgen data_La3IrO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76986026 _cell_length_b 6.76986026 _cell_length_c 7.65972100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.33151586 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3IrO7 _chemical_formula_sum 'La6 Ir2 O14' _cell_volume 324.72407913 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.50000000 1 La La1 1 0.00000000 0.00000000 0.00000000 1 La La2 1 0.53419500 0.09138000 0.25000000 1 La La3 1 0.90862000 0.46580500 0.75000000 1 La La4 1 0.46580500 0.90862000 0.75000000 1 La La5 1 0.09138000 0.53419500 0.25000000 1 Ir Ir6 1 0.50000000 0.50000000 0.50000000 1 Ir Ir7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.44293900 0.19188300 0.54163400 1 O O9 1 0.80811700 0.55706100 0.45836600 1 O O10 1 0.44293900 0.19188300 0.95836600 1 O O11 1 0.80811700 0.55706100 0.04163400 1 O O12 1 0.55706100 0.80811700 0.45836600 1 O O13 1 0.19188300 0.44293900 0.54163400 1 O O14 1 0.55706100 0.80811700 0.04163400 1 O O15 1 0.19188300 0.44293900 0.95836600 1 O O16 1 0.16080700 0.89996800 0.25000000 1 O O17 1 0.10003200 0.83919300 0.75000000 1 O O18 1 0.83919300 0.10003200 0.75000000 1 O O19 1 0.89996800 0.16080700 0.25000000 1 O O20 1 0.41272200 0.41272200 0.25000000 1 O O21 1 0.58727800 0.58727800 0.75000000 1 " 18199,mp-18199,False,0.0,-1.5540706006250007,2001,"# generated using pymatgen data_Sr3TaAs3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45376400 _cell_length_b 10.78407000 _cell_length_c 13.08003700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3TaAs3O _chemical_formula_sum 'Sr12 Ta4 As12 O4' _cell_volume 910.34235815 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.24565200 0.04294600 0.62809900 1 Sr Sr1 1 0.74565200 0.45705400 0.87190100 1 Sr Sr2 1 0.75434800 0.54294600 0.37190100 1 Sr Sr3 1 0.25434800 0.95705400 0.12809900 1 Sr Sr4 1 0.24565200 0.45705400 0.62809900 1 Sr Sr5 1 0.75434800 0.95705400 0.37190100 1 Sr Sr6 1 0.76778400 0.25000000 0.12870900 1 Sr Sr7 1 0.26778400 0.25000000 0.37129100 1 Sr Sr8 1 0.23221600 0.75000000 0.87129100 1 Sr Sr9 1 0.73221600 0.75000000 0.62870900 1 Sr Sr10 1 0.25434800 0.54294600 0.12809900 1 Sr Sr11 1 0.74565200 0.04294600 0.87190100 1 Ta Ta12 1 0.34187600 0.25000000 0.95164900 1 Ta Ta13 1 0.84187600 0.25000000 0.54835100 1 Ta Ta14 1 0.65812400 0.75000000 0.04835100 1 Ta Ta15 1 0.15812400 0.75000000 0.45164900 1 As As16 1 0.23633800 0.75000000 0.63626200 1 As As17 1 0.73633800 0.75000000 0.86373800 1 As As18 1 0.76366200 0.25000000 0.36373800 1 As As19 1 0.26366200 0.25000000 0.13626200 1 As As20 1 0.23683400 0.45153800 0.87626800 1 As As21 1 0.73683400 0.04846200 0.62373200 1 As As22 1 0.23683400 0.04846200 0.87626800 1 As As23 1 0.73683400 0.45153800 0.62373200 1 As As24 1 0.76316600 0.54846200 0.12373200 1 As As25 1 0.26316600 0.54846200 0.37626800 1 As As26 1 0.26316600 0.95153800 0.37626800 1 As As27 1 0.76316600 0.95153800 0.12373200 1 O O28 1 0.63461000 0.25000000 0.94546800 1 O O29 1 0.13461000 0.25000000 0.55453200 1 O O30 1 0.36539000 0.75000000 0.05453200 1 O O31 1 0.86539000 0.75000000 0.44546800 1 " 11581,mp-11581,False,0.008104793999996751,-1.2165064476666672,2001,"# generated using pymatgen data_Tm2NiAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07656315 _cell_length_b 4.07656315 _cell_length_c 13.93721000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998617 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2NiAs2 _chemical_formula_sum 'Tm4 Ni2 As4' _cell_volume 200.58335185 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.33333300 0.66666700 0.88237900 1 Tm Tm1 1 0.66666700 0.33333300 0.38237900 1 Tm Tm2 1 0.66666700 0.33333300 0.11762100 1 Tm Tm3 1 0.33333300 0.66666700 0.61762100 1 Ni Ni4 1 0.00000000 0.00000000 0.75000000 1 Ni Ni5 1 0.00000000 0.00000000 0.25000000 1 As As6 1 0.00000000 0.00000000 0.00000000 1 As As7 1 0.33333300 0.66666700 0.25000000 1 As As8 1 0.66666700 0.33333300 0.75000000 1 As As9 1 0.00000000 0.00000000 0.50000000 1 " 17803,mp-17803,False,0.0,-0.8699419248651962,2001,"# generated using pymatgen data_Nb2Tl4S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.15813100 _cell_length_b 9.19623185 _cell_length_c 13.50160385 _cell_angle_alpha 107.75709183 _cell_angle_beta 89.04470667 _cell_angle_gamma 94.96228593 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Tl4S11 _chemical_formula_sum 'Nb4 Tl8 S22' _cell_volume 961.02040940 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.12333500 0.63965200 0.30708800 1 Nb Nb1 1 0.87666500 0.36034800 0.69291200 1 Nb Nb2 1 0.33235300 0.88750800 0.18985900 1 Nb Nb3 1 0.66764700 0.11249200 0.81014100 1 Tl Tl4 1 0.23251400 0.57832200 0.58414900 1 Tl Tl5 1 0.76748600 0.42167800 0.41585100 1 Tl Tl6 1 0.49950200 0.73730300 0.88925200 1 Tl Tl7 1 0.50049800 0.26269700 0.11074800 1 Tl Tl8 1 0.21334100 0.03273800 0.57547700 1 Tl Tl9 1 0.78665900 0.96726200 0.42452300 1 Tl Tl10 1 0.04820200 0.24133800 0.97547000 1 Tl Tl11 1 0.95179800 0.75866200 0.02453000 1 S S12 1 0.00734900 0.28833400 0.53340500 1 S S13 1 0.99265100 0.71166600 0.46659500 1 S S14 1 0.61386300 0.19171000 0.62838500 1 S S15 1 0.38613700 0.80829000 0.37161500 1 S S16 1 0.04683300 0.36117500 0.24854400 1 S S17 1 0.95316700 0.63882500 0.75145600 1 S S18 1 0.10071800 0.51047300 0.81140400 1 S S19 1 0.89928200 0.48952700 0.18859600 1 S S20 1 0.39060400 0.57591300 0.35374900 1 S S21 1 0.60939600 0.42408700 0.64625100 1 S S22 1 0.36032800 0.12827000 0.33241800 1 S S23 1 0.63967200 0.87173000 0.66758200 1 S S24 1 0.72826200 0.04334600 0.95551600 1 S S25 1 0.27173800 0.95665400 0.04448400 1 S S26 1 0.51628600 0.68386800 0.11801700 1 S S27 1 0.48371400 0.31613200 0.88198300 1 S S28 1 0.72928600 0.39652000 0.88636200 1 S S29 1 0.27071400 0.60348000 0.11363800 1 S S30 1 0.95771000 0.13685400 0.74780100 1 S S31 1 0.04229000 0.86314600 0.25219900 1 S S32 1 0.58026500 0.06996400 0.25572100 1 S S33 1 0.41973500 0.93003600 0.74427900 1 " 17794,mp-17794,False,0.0,-0.791802278125,2001,"# generated using pymatgen data_HoGe2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.46833571 _cell_length_b 9.46833571 _cell_length_c 9.46833571 _cell_angle_alpha 153.97423952 _cell_angle_beta 123.89761637 _cell_angle_gamma 62.85091121 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoGe2Ir _chemical_formula_sum 'Ho4 Ge8 Ir4' _cell_volume 306.79017715 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.70486900 0.20486900 0.50000000 1 Ho Ho1 1 0.26268000 0.00000000 0.26268000 1 Ho Ho2 1 0.29513100 0.79513100 0.50000000 1 Ho Ho3 1 0.73732000 0.00000000 0.73732000 1 Ge Ge4 1 0.04886800 0.20143100 0.84743800 1 Ge Ge5 1 0.95113200 0.79856900 0.15256200 1 Ge Ge6 1 0.64600700 0.79856900 0.84743800 1 Ge Ge7 1 0.35399300 0.20143100 0.15256200 1 Ge Ge8 1 0.57670700 0.57670700 0.00000000 1 Ge Ge9 1 0.92224300 0.42224300 0.50000000 1 Ge Ge10 1 0.07775700 0.57775700 0.50000000 1 Ge Ge11 1 0.42329300 0.42329300 0.00000000 1 Ir Ir12 1 0.60540800 0.35485600 0.25055300 1 Ir Ir13 1 0.39459200 0.64514400 0.74944700 1 Ir Ir14 1 0.89569700 0.64514400 0.25055300 1 Ir Ir15 1 0.10430300 0.35485600 0.74944700 1 " 30253,mp-30253,False,0.0,-0.265168080529735,2001,"# generated using pymatgen data_Na10SrSn12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.83475769 _cell_length_b 9.83475769 _cell_length_c 9.83475769 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na10SrSn12 _chemical_formula_sum 'Na10 Sr1 Sn12' _cell_volume 732.26639131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.50000000 0.75000000 1 Na Na1 1 0.38795200 0.38795200 0.38795200 1 Na Na2 1 0.00000000 0.61204800 0.00000000 1 Na Na3 1 0.61204800 0.00000000 0.00000000 1 Na Na4 1 0.00000000 0.00000000 0.61204800 1 Na Na5 1 0.75000000 0.50000000 0.25000000 1 Na Na6 1 0.25000000 0.75000000 0.50000000 1 Na Na7 1 0.75000000 0.25000000 0.50000000 1 Na Na8 1 0.50000000 0.25000000 0.75000000 1 Na Na9 1 0.50000000 0.75000000 0.25000000 1 Sr Sr10 1 0.00000000 0.00000000 0.00000000 1 Sn Sn11 1 0.62809400 0.62809400 0.81661300 1 Sn Sn12 1 0.00000000 0.18851900 0.37190600 1 Sn Sn13 1 0.18851900 0.00000000 0.37190600 1 Sn Sn14 1 0.81148100 0.18338700 0.81148100 1 Sn Sn15 1 0.18338700 0.81148100 0.81148100 1 Sn Sn16 1 0.81661300 0.62809400 0.62809400 1 Sn Sn17 1 0.00000000 0.37190600 0.18851900 1 Sn Sn18 1 0.37190600 0.00000000 0.18851900 1 Sn Sn19 1 0.62809400 0.81661300 0.62809400 1 Sn Sn20 1 0.18851900 0.37190600 0.00000000 1 Sn Sn21 1 0.37190600 0.18851900 0.00000000 1 Sn Sn22 1 0.81148100 0.81148100 0.18338700 1 " 1188090,mp-1188090,False,0.0,-0.6680841794444442,2001,"# generated using pymatgen data_Eu5Sn3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.65630323 _cell_length_b 9.65630323 _cell_length_c 9.65630323 _cell_angle_alpha 128.47363653 _cell_angle_beta 128.47363653 _cell_angle_gamma 75.85900211 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu5Sn3H _chemical_formula_sum 'Eu10 Sn6 H2' _cell_volume 536.69318816 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.50000000 0.50000000 0.00000000 1 Eu Eu1 1 0.00000000 0.00000000 0.00000000 1 Eu Eu2 1 0.51357500 0.01357500 0.82964700 1 Eu Eu3 1 0.18392800 0.68392800 0.17035300 1 Eu Eu4 1 0.01357500 0.18392800 0.50000000 1 Eu Eu5 1 0.68392800 0.51357500 0.50000000 1 Eu Eu6 1 0.48642500 0.98642500 0.17035300 1 Eu Eu7 1 0.81607200 0.31607200 0.82964700 1 Eu Eu8 1 0.98642500 0.81607200 0.50000000 1 Eu Eu9 1 0.31607200 0.48642500 0.50000000 1 Sn Sn10 1 0.25000000 0.25000000 0.00000000 1 Sn Sn11 1 0.75000000 0.75000000 0.00000000 1 Sn Sn12 1 0.87588400 0.37588400 0.25176800 1 Sn Sn13 1 0.12411600 0.62411600 0.74823200 1 Sn Sn14 1 0.37588400 0.12411600 0.50000000 1 Sn Sn15 1 0.62411600 0.87588400 0.50000000 1 H H16 1 0.25000000 0.75000000 0.50000000 1 H H17 1 0.75000000 0.25000000 0.50000000 1 " 759722,mp-759722,False,0.0,-1.8038880088235292,2001,"# generated using pymatgen data_SiH8(NF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93892755 _cell_length_b 5.93892755 _cell_length_c 9.62094100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999499 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH8(NF3)2 _chemical_formula_sum 'Si2 H16 N4 F12' _cell_volume 293.87609448 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.33333300 0.66666700 0.24813400 1 Si Si1 1 0.66666700 0.33333300 0.74813400 1 H H2 1 0.09461500 0.90538500 0.54641300 1 H H3 1 0.14443900 0.57221900 0.90471500 1 H H4 1 0.00000000 0.00000000 0.18825900 1 H H5 1 0.00000000 0.00000000 0.68825900 1 H H6 1 0.09461500 0.18923000 0.54641300 1 H H7 1 0.33333300 0.66666700 0.76289700 1 H H8 1 0.42778100 0.85556100 0.90471500 1 H H9 1 0.18923000 0.09461500 0.04641300 1 H H10 1 0.42778100 0.57221900 0.90471500 1 H H11 1 0.57221900 0.42778100 0.40471500 1 H H12 1 0.81077000 0.90538500 0.54641300 1 H H13 1 0.90538500 0.81077000 0.04641300 1 H H14 1 0.57221900 0.14443900 0.40471500 1 H H15 1 0.66666700 0.33333300 0.26289700 1 H H16 1 0.85556100 0.42778100 0.40471500 1 H H17 1 0.90538500 0.09461500 0.04641300 1 N N18 1 0.00000000 0.00000000 0.08126600 1 N N19 1 0.00000000 0.00000000 0.58126600 1 N N20 1 0.33333300 0.66666700 0.86976400 1 N N21 1 0.66666700 0.33333300 0.36976400 1 F F22 1 0.19636600 0.80363400 0.35265000 1 F F23 1 0.05967700 0.52983900 0.14607700 1 F F24 1 0.47016100 0.94032300 0.14607700 1 F F25 1 0.19636600 0.39273200 0.35265000 1 F F26 1 0.47016100 0.52983900 0.14607700 1 F F27 1 0.60726800 0.80363400 0.35265000 1 F F28 1 0.39273200 0.19636600 0.85265000 1 F F29 1 0.52983900 0.47016100 0.64607700 1 F F30 1 0.80363400 0.60726800 0.85265000 1 F F31 1 0.52983900 0.05967700 0.64607700 1 F F32 1 0.94032300 0.47016100 0.64607700 1 F F33 1 0.80363400 0.19636600 0.85265000 1 " 759866,mp-759866,False,0.02313748941406235,-0.6118998868750003,2001,"# generated using pymatgen data_TeH3CCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68736200 _cell_length_b 10.55901500 _cell_length_c 10.91909707 _cell_angle_alpha 60.55177306 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TeH3CCl3 _chemical_formula_sum 'Te4 H12 C4 Cl12' _cell_volume 671.40340052 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.39708200 0.32268100 0.76404500 1 Te Te1 1 0.89708200 0.67731900 0.73595500 1 Te Te2 1 0.10291800 0.32268100 0.26404500 1 Te Te3 1 0.60291800 0.67731900 0.23595500 1 H H4 1 0.69277500 0.18087300 0.94433900 1 H H5 1 0.60086200 0.32410800 0.97489900 1 H H6 1 0.10086200 0.67589200 0.52510100 1 H H7 1 0.96208800 0.84396800 0.45850300 1 H H8 1 0.19277500 0.81912700 0.55566100 1 H H9 1 0.46208800 0.15603200 0.04149700 1 H H10 1 0.53791200 0.84396800 0.95850300 1 H H11 1 0.80722500 0.18087300 0.44433900 1 H H12 1 0.03791200 0.15603200 0.54149700 1 H H13 1 0.89913800 0.32410800 0.47489900 1 H H14 1 0.39913800 0.67589200 0.02510100 1 H H15 1 0.30722500 0.81912700 0.05566100 1 C C16 1 0.56028300 0.23370500 0.95791900 1 C C17 1 0.06028300 0.76629500 0.54208100 1 C C18 1 0.93971700 0.23370500 0.45791900 1 C C19 1 0.43971700 0.76629500 0.04208100 1 Cl Cl20 1 0.11722200 0.16147000 0.86578200 1 Cl Cl21 1 0.73651100 0.49743300 0.64028000 1 Cl Cl22 1 0.23651100 0.50256700 0.85972000 1 Cl Cl23 1 0.45347000 0.84646100 0.29673400 1 Cl Cl24 1 0.61722200 0.83853000 0.63421800 1 Cl Cl25 1 0.95347000 0.15353900 0.20326600 1 Cl Cl26 1 0.04653000 0.84646100 0.79673400 1 Cl Cl27 1 0.38277800 0.16147000 0.36578200 1 Cl Cl28 1 0.54653000 0.15353900 0.70326600 1 Cl Cl29 1 0.76348900 0.49743300 0.14028000 1 Cl Cl30 1 0.26348900 0.50256700 0.35972000 1 Cl Cl31 1 0.88277800 0.83853000 0.13421800 1 " 761252,mp-761252,False,0.0,-2.1372164075833333,2001,"# generated using pymatgen data_RbPH3O4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65849000 _cell_length_b 9.17079500 _cell_length_c 12.11251400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPH3O4F _chemical_formula_sum 'Rb4 P4 H12 O16 F4' _cell_volume 517.47151109 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.36763600 0.15463600 0.69909700 1 Rb Rb1 1 0.86763600 0.34536400 0.19909700 1 Rb Rb2 1 0.13236400 0.65463600 0.69909700 1 Rb Rb3 1 0.63236400 0.84536400 0.19909700 1 P P4 1 0.07931600 0.02224600 0.95553300 1 P P5 1 0.57931600 0.47775400 0.45553300 1 P P6 1 0.42068400 0.52224600 0.95553300 1 P P7 1 0.92068400 0.97775400 0.45553300 1 H H8 1 0.63677900 0.10310500 0.99296200 1 H H9 1 0.24854800 0.10087100 0.29528000 1 H H10 1 0.81644000 0.21322000 0.48975300 1 H H11 1 0.31644000 0.28678000 0.98975300 1 H H12 1 0.74854800 0.39912900 0.79528000 1 H H13 1 0.13677900 0.39689500 0.49296200 1 H H14 1 0.86322100 0.60310500 0.99296200 1 H H15 1 0.25145200 0.60087100 0.29528000 1 H H16 1 0.68356000 0.71322000 0.48975300 1 H H17 1 0.18356000 0.78678000 0.98975300 1 H H18 1 0.75145200 0.89912900 0.79528000 1 H H19 1 0.36322100 0.89689500 0.49296200 1 O O20 1 0.03441900 0.02499100 0.34405600 1 O O21 1 0.83739600 0.09790000 0.02842600 1 O O22 1 0.81657500 0.11245300 0.52763200 1 O O23 1 0.33181700 0.12951600 0.94757200 1 O O24 1 0.83181700 0.37048400 0.44757200 1 O O25 1 0.31657500 0.38754700 0.02763200 1 O O26 1 0.33739600 0.40210000 0.52842600 1 O O27 1 0.53441900 0.47500900 0.84405600 1 O O28 1 0.46558100 0.52499100 0.34405600 1 O O29 1 0.66260400 0.59790000 0.02842600 1 O O30 1 0.68342500 0.61245300 0.52763200 1 O O31 1 0.16818300 0.62951600 0.94757200 1 O O32 1 0.66818300 0.87048400 0.44757200 1 O O33 1 0.18342500 0.88754700 0.02763200 1 O O34 1 0.16260400 0.90210000 0.52842600 1 O O35 1 0.96558100 0.97500900 0.84405600 1 F F36 1 0.39844200 0.15615600 0.24772000 1 F F37 1 0.89844200 0.34384400 0.74772000 1 F F38 1 0.10155800 0.65615600 0.24772000 1 F F39 1 0.60155800 0.84384400 0.74772000 1 " 761916,mp-761916,False,0.005193433333332997,-1.1287328672126435,2001,"# generated using pymatgen data_NaH4Au(Br2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60692000 _cell_length_b 9.49071800 _cell_length_c 13.41699200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaH4Au(Br2O)2 _chemical_formula_sum 'Na4 H16 Au4 Br16 O8' _cell_volume 968.64151611 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75000000 0.04246100 0.01497800 1 Na Na1 1 0.25000000 0.54246100 0.48502200 1 Na Na2 1 0.75000000 0.45753900 0.51497800 1 Na Na3 1 0.25000000 0.95753900 0.98502200 1 H H4 1 0.50723900 0.86563800 0.13251100 1 H H5 1 0.99276100 0.86563800 0.13251100 1 H H6 1 0.02203700 0.01583700 0.17489000 1 H H7 1 0.47796300 0.01583700 0.17489000 1 H H8 1 0.97796300 0.51583700 0.32511000 1 H H9 1 0.52203700 0.51583700 0.32511000 1 H H10 1 0.00723900 0.36563800 0.36748900 1 H H11 1 0.49276100 0.36563800 0.36748900 1 H H12 1 0.99276100 0.63436200 0.63251100 1 H H13 1 0.50723900 0.63436200 0.63251100 1 H H14 1 0.02203700 0.48416300 0.67489000 1 H H15 1 0.47796300 0.48416300 0.67489000 1 H H16 1 0.97796300 0.98416300 0.82511000 1 H H17 1 0.52203700 0.98416300 0.82511000 1 H H18 1 0.49276100 0.13436200 0.86748900 1 H H19 1 0.00723900 0.13436200 0.86748900 1 Au Au20 1 0.75000000 0.51182600 0.06307100 1 Au Au21 1 0.25000000 0.01182600 0.43692900 1 Au Au22 1 0.75000000 0.98817400 0.56307100 1 Au Au23 1 0.25000000 0.48817400 0.93692900 1 Br Br24 1 0.25000000 0.27825700 0.04625900 1 Br Br25 1 0.25000000 0.64218400 0.08673600 1 Br Br26 1 0.75000000 0.30159500 0.17298000 1 Br Br27 1 0.75000000 0.66796800 0.21191000 1 Br Br28 1 0.25000000 0.16796800 0.28809000 1 Br Br29 1 0.25000000 0.80159500 0.32702000 1 Br Br30 1 0.75000000 0.14218400 0.41326400 1 Br Br31 1 0.75000000 0.77825700 0.45374100 1 Br Br32 1 0.25000000 0.22174300 0.54625900 1 Br Br33 1 0.25000000 0.85781600 0.58673600 1 Br Br34 1 0.75000000 0.19840500 0.67298000 1 Br Br35 1 0.75000000 0.83203200 0.71191000 1 Br Br36 1 0.25000000 0.33203200 0.78809000 1 Br Br37 1 0.25000000 0.69840500 0.82702000 1 Br Br38 1 0.75000000 0.35781600 0.91326400 1 Br Br39 1 0.75000000 0.72174300 0.95374100 1 O O40 1 0.49884500 0.96524300 0.11274600 1 O O41 1 0.00115500 0.96524300 0.11274600 1 O O42 1 0.99884500 0.46524300 0.38725400 1 O O43 1 0.50115500 0.46524300 0.38725400 1 O O44 1 0.49884500 0.53475700 0.61274600 1 O O45 1 0.00115500 0.53475700 0.61274600 1 O O46 1 0.99884500 0.03475700 0.88725400 1 O O47 1 0.50115500 0.03475700 0.88725400 1 " 765567,mp-765567,False,0.007555595093334588,-2.5888465774,2001,"# generated using pymatgen data_Li4P5HO15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72345400 _cell_length_b 7.34789540 _cell_length_c 11.54445696 _cell_angle_alpha 72.69883296 _cell_angle_beta 83.29545405 _cell_angle_gamma 85.40146526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4P5HO15 _chemical_formula_sum 'Li8 P10 H2 O30' _cell_volume 540.18316505 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.31344500 0.31121400 0.73631800 1 Li Li1 1 0.42485400 0.39653800 0.17612100 1 Li Li2 1 0.27906400 0.28756500 0.98808300 1 Li Li3 1 0.38524800 0.36124400 0.44487900 1 Li Li4 1 0.61475200 0.63875600 0.55512100 1 Li Li5 1 0.72093600 0.71243500 0.01191700 1 Li Li6 1 0.57514600 0.60346200 0.82387900 1 Li Li7 1 0.68655500 0.68878600 0.26368200 1 P P8 1 0.07249000 0.65622000 0.83016200 1 P P9 1 0.20064000 0.75958700 0.22718400 1 P P10 1 0.14395100 0.72142100 0.56296300 1 P P11 1 0.39044500 0.97505600 0.35929100 1 P P12 1 0.29091400 0.87583800 0.95184800 1 P P13 1 0.70908600 0.12416200 0.04815200 1 P P14 1 0.60955500 0.02494400 0.64070900 1 P P15 1 0.85604900 0.27857900 0.43703700 1 P P16 1 0.79936000 0.24041300 0.77281600 1 P P17 1 0.92751000 0.34378000 0.16983800 1 H H18 1 0.04206700 0.29694900 0.57693500 1 H H19 1 0.95793300 0.70305100 0.42306500 1 O O20 1 0.00539600 0.28367500 0.70659200 1 O O21 1 0.05644400 0.30981100 0.48263500 1 O O22 1 0.13778300 0.39446100 0.12012800 1 O O23 1 0.16824900 0.83648900 0.08579000 1 O O24 1 0.07457100 0.77223400 0.68536800 1 O O25 1 0.11957000 0.83059300 0.87856100 1 O O26 1 0.21837800 0.92086400 0.47572200 1 O O27 1 0.27113500 0.95151500 0.25051300 1 O O28 1 0.23999500 0.50477700 0.84390900 1 O O29 1 0.30450700 0.56540200 0.57155100 1 O O30 1 0.36617500 0.60666900 0.25437600 1 O O31 1 0.42100400 0.18323900 0.33314700 1 O O32 1 0.32036400 0.08578800 0.90381000 1 O O33 1 0.53742700 0.26832300 0.04688300 1 O O34 1 0.43624200 0.16803700 0.61622000 1 O O35 1 0.56375800 0.83196300 0.38378000 1 O O36 1 0.46257300 0.73167700 0.95311700 1 O O37 1 0.67963600 0.91421200 0.09619000 1 O O38 1 0.57899600 0.81676100 0.66685300 1 O O39 1 0.63382500 0.39333100 0.74562400 1 O O40 1 0.69549300 0.43459800 0.42844900 1 O O41 1 0.76000500 0.49522300 0.15609100 1 O O42 1 0.72886500 0.04848500 0.74948700 1 O O43 1 0.78162200 0.07913600 0.52427800 1 O O44 1 0.88043000 0.16940700 0.12143900 1 O O45 1 0.92542900 0.22776600 0.31463200 1 O O46 1 0.83175100 0.16351100 0.91421000 1 O O47 1 0.86221700 0.60553900 0.87987200 1 O O48 1 0.94355600 0.69018900 0.51736500 1 O O49 1 0.99460400 0.71632500 0.29340800 1 " 17188,mp-17188,False,0.0,-0.184208793043479,2001,"# generated using pymatgen data_U(Al10V)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.21380814 _cell_length_b 10.21380814 _cell_length_c 10.21380814 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(Al10V)2 _chemical_formula_sum 'U2 Al40 V4' _cell_volume 753.43898763 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.00000000 1 U U1 1 0.25000000 0.25000000 0.25000000 1 Al Al2 1 0.12500000 0.62500000 0.12500000 1 Al Al3 1 0.12500000 0.12500000 0.62500000 1 Al Al4 1 0.62500000 0.12500000 0.12500000 1 Al Al5 1 0.12500000 0.12500000 0.12500000 1 Al Al6 1 0.36298500 0.36298500 0.63701500 1 Al Al7 1 0.61298500 0.88701500 0.88701500 1 Al Al8 1 0.88701500 0.61298500 0.61298500 1 Al Al9 1 0.61298500 0.61298500 0.88701500 1 Al Al10 1 0.61298500 0.88701500 0.61298500 1 Al Al11 1 0.88701500 0.61298500 0.88701500 1 Al Al12 1 0.63701500 0.36298500 0.63701500 1 Al Al13 1 0.63701500 0.36298500 0.36298500 1 Al Al14 1 0.36298500 0.63701500 0.63701500 1 Al Al15 1 0.36298500 0.63701500 0.36298500 1 Al Al16 1 0.88701500 0.88701500 0.61298500 1 Al Al17 1 0.63701500 0.63701500 0.36298500 1 Al Al18 1 0.80091400 0.06828400 0.32988900 1 Al Al19 1 0.44908600 0.44908600 0.18171600 1 Al Al20 1 0.18171600 0.92011100 0.44908700 1 Al Al21 1 0.44908600 0.92011100 0.44908600 1 Al Al22 1 0.92011100 0.44908600 0.18171600 1 Al Al23 1 0.92011100 0.44908600 0.44908600 1 Al Al24 1 0.18171600 0.44908600 0.44908600 1 Al Al25 1 0.32988900 0.06828400 0.80091400 1 Al Al26 1 0.80091400 0.06828400 0.80091300 1 Al Al27 1 0.06828400 0.80091300 0.32988900 1 Al Al28 1 0.80091300 0.80091400 0.32988900 1 Al Al29 1 0.06828400 0.32988900 0.80091400 1 Al Al30 1 0.32988900 0.80091300 0.06828400 1 Al Al31 1 0.80091400 0.80091300 0.06828400 1 Al Al32 1 0.80091300 0.32988900 0.80091400 1 Al Al33 1 0.18171600 0.44908600 0.92011100 1 Al Al34 1 0.44908600 0.44908600 0.92011100 1 Al Al35 1 0.44908600 0.92011100 0.18171600 1 Al Al36 1 0.44908600 0.18171600 0.92011100 1 Al Al37 1 0.92011100 0.18171600 0.44908600 1 Al Al38 1 0.44908600 0.18171600 0.44908600 1 Al Al39 1 0.32988900 0.80091400 0.80091400 1 Al Al40 1 0.06828400 0.80091300 0.80091400 1 Al Al41 1 0.80091300 0.32988900 0.06828400 1 V V42 1 0.62500000 0.12500000 0.62500000 1 V V43 1 0.62500000 0.62500000 0.12500000 1 V V44 1 0.12500000 0.62500000 0.62500000 1 V V45 1 0.62500000 0.62500000 0.62500000 1 " 639755,mp-639755,False,0.01623606249999998,0.01623606249999998,2001,"# generated using pymatgen data_Rb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90498379 _cell_length_b 4.90498379 _cell_length_c 4.90498379 _cell_angle_alpha 106.98480315 _cell_angle_beta 106.98480315 _cell_angle_gamma 114.56743227 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb _chemical_formula_sum Rb1 _cell_volume 90.29896241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 " 1188229,mp-1188229,False,0.17188476437499922,0.17077855604166636,2001,"# generated using pymatgen data_BiPPb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12358200 _cell_length_b 8.07250900 _cell_length_c 12.22231800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiPPb2 _chemical_formula_sum 'Bi4 P4 Pb8' _cell_volume 505.51705014 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.69454100 0.25000000 0.35128200 1 Bi Bi1 1 0.19454100 0.25000000 0.14871800 1 Bi Bi2 1 0.30545900 0.75000000 0.64871800 1 Bi Bi3 1 0.80545900 0.75000000 0.85128200 1 P P4 1 0.15536600 0.75000000 0.03773000 1 P P5 1 0.65536600 0.75000000 0.46227000 1 P P6 1 0.84463400 0.25000000 0.96227000 1 P P7 1 0.34463400 0.25000000 0.53773000 1 Pb Pb8 1 0.73457100 0.51961500 0.10852700 1 Pb Pb9 1 0.23457100 0.98038500 0.39147300 1 Pb Pb10 1 0.26542900 0.01961500 0.89147300 1 Pb Pb11 1 0.76542900 0.48038500 0.60852700 1 Pb Pb12 1 0.26542900 0.48038500 0.89147300 1 Pb Pb13 1 0.76542900 0.01961500 0.60852700 1 Pb Pb14 1 0.73457100 0.98038500 0.10852700 1 Pb Pb15 1 0.23457100 0.51961500 0.39147300 1 " 13182,mp-13182,False,0.0,-2.7158954927777788,2001,"# generated using pymatgen data_Li2TiGeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65929700 _cell_length_b 6.65929700 _cell_length_c 4.55250100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2TiGeO5 _chemical_formula_sum 'Li4 Ti2 Ge2 O10' _cell_volume 201.88628617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.75000000 0.25000000 0.50000000 1 Li Li1 1 0.25000000 0.25000000 0.50000000 1 Li Li2 1 0.25000000 0.75000000 0.50000000 1 Li Li3 1 0.75000000 0.75000000 0.50000000 1 Ti Ti4 1 0.00000000 0.50000000 0.10436300 1 Ti Ti5 1 0.50000000 0.00000000 0.89563700 1 Ge Ge6 1 0.50000000 0.50000000 0.00000000 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 O O8 1 0.50000000 0.71356800 0.76850000 1 O O9 1 0.50000000 0.28643200 0.76850000 1 O O10 1 0.50000000 0.00000000 0.27260700 1 O O11 1 0.00000000 0.50000000 0.72739300 1 O O12 1 0.71356800 0.50000000 0.23150000 1 O O13 1 0.00000000 0.78643200 0.23150000 1 O O14 1 0.00000000 0.21356800 0.23150000 1 O O15 1 0.28643200 0.50000000 0.23150000 1 O O16 1 0.78643200 0.00000000 0.76850000 1 O O17 1 0.21356800 0.00000000 0.76850000 1 " 1188272,mp-1188272,False,0.0,-1.1626675550925922,2001,"# generated using pymatgen data_Sr5Pb3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.17893668 _cell_length_b 10.17893668 _cell_length_c 10.17893668 _cell_angle_alpha 128.88638629 _cell_angle_beta 128.88638629 _cell_angle_gamma 75.19345180 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5Pb3F _chemical_formula_sum 'Sr10 Pb6 F2' _cell_volume 622.07423633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.00000000 1 Sr Sr1 1 0.00000000 0.00000000 0.00000000 1 Sr Sr2 1 0.50771400 0.00771400 0.81916200 1 Sr Sr3 1 0.18855200 0.68855200 0.18083800 1 Sr Sr4 1 0.00771400 0.18855200 0.50000000 1 Sr Sr5 1 0.68855200 0.50771400 0.50000000 1 Sr Sr6 1 0.49228600 0.99228600 0.18083800 1 Sr Sr7 1 0.81144800 0.31144800 0.81916200 1 Sr Sr8 1 0.99228600 0.81144800 0.50000000 1 Sr Sr9 1 0.31144800 0.49228600 0.50000000 1 Pb Pb10 1 0.25000000 0.25000000 0.00000000 1 Pb Pb11 1 0.75000000 0.75000000 0.00000000 1 Pb Pb12 1 0.87275600 0.37275600 0.24551200 1 Pb Pb13 1 0.12724400 0.62724400 0.75448900 1 Pb Pb14 1 0.37275600 0.12724400 0.50000000 1 Pb Pb15 1 0.62724400 0.87275600 0.50000000 1 F F16 1 0.25000000 0.75000000 0.50000000 1 F F17 1 0.75000000 0.25000000 0.50000000 1 " 773582,mp-773582,False,0.0,-0.5105125199074073,2001,"# generated using pymatgen data_LiTe(H3N)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85851000 _cell_length_b 7.35601675 _cell_length_c 8.64768411 _cell_angle_alpha 103.36370649 _cell_angle_beta 113.28684572 _cell_angle_gamma 86.90281324 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTe(H3N)4 _chemical_formula_sum 'Li2 Te2 H24 N8' _cell_volume 389.55407633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.19984200 0.90427700 0.27671100 1 Li Li1 1 0.80015800 0.09572300 0.72328900 1 Te Te2 1 0.36669100 0.54448000 0.84263400 1 Te Te3 1 0.63330900 0.45552000 0.15736600 1 H H4 1 0.03207300 0.71530300 0.96561600 1 H H5 1 0.14366400 0.28945900 0.94811700 1 H H6 1 0.00694500 0.12871800 0.46873300 1 H H7 1 0.00341400 0.21766800 0.31215200 1 H H8 1 0.11833800 0.59915800 0.34858800 1 H H9 1 0.21587500 0.24511400 0.49408600 1 H H10 1 0.40202600 0.01222000 0.65195300 1 H H11 1 0.51953200 0.12555900 0.85464100 1 H H12 1 0.33315800 0.68591100 0.52055400 1 H H13 1 0.12688200 0.10960400 0.02596600 1 H H14 1 0.53648000 0.89631300 0.79899500 1 H H15 1 0.35270600 0.59225800 0.33497700 1 H H16 1 0.64729400 0.40774200 0.66502300 1 H H17 1 0.46352000 0.10368700 0.20100500 1 H H18 1 0.87311800 0.89039600 0.97403400 1 H H19 1 0.66684200 0.31408900 0.47944600 1 H H20 1 0.48046800 0.87444100 0.14535900 1 H H21 1 0.59797400 0.98778000 0.34804700 1 H H22 1 0.78412500 0.75488600 0.50591400 1 H H23 1 0.88166200 0.40084200 0.65141200 1 H H24 1 0.99658600 0.78233200 0.68784800 1 H H25 1 0.99305500 0.87128200 0.53126700 1 H H26 1 0.85633600 0.71054100 0.05188300 1 H H27 1 0.96792700 0.28469700 0.03438400 1 N N28 1 0.03813400 0.20384200 0.95833900 1 N N29 1 0.09856200 0.14896200 0.40485700 1 N N30 1 0.25874200 0.67405000 0.38934400 1 N N31 1 0.53761500 0.01912000 0.76126000 1 N N32 1 0.46238500 0.98088000 0.23874000 1 N N33 1 0.74125800 0.32595000 0.61065600 1 N N34 1 0.90143800 0.85103800 0.59514300 1 N N35 1 0.96186600 0.79615800 0.04166100 1 " 638705,mp-638705,False,0.2370729465508008,-0.5907213673863638,2001,"# generated using pymatgen data_FeTeS2N2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.56750300 _cell_length_b 7.64162500 _cell_length_c 12.82016925 _cell_angle_alpha 82.60648670 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeTeS2N2Cl5 _chemical_formula_sum 'Fe4 Te4 S8 N8 Cl20' _cell_volume 1220.96311774 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.14315000 0.27303600 0.46231600 1 Fe Fe1 1 0.64315000 0.72696400 0.03768400 1 Fe Fe2 1 0.85685000 0.72696400 0.53768400 1 Fe Fe3 1 0.35685000 0.27303600 0.96231600 1 Te Te4 1 0.06192300 0.86137100 0.26013500 1 Te Te5 1 0.56192300 0.13862900 0.23986500 1 Te Te6 1 0.93807700 0.13862900 0.73986500 1 Te Te7 1 0.43807700 0.86137100 0.76013500 1 S S8 1 0.01493300 0.37306500 0.83945700 1 S S9 1 0.30788200 0.70875900 0.58915700 1 S S10 1 0.51493300 0.62693500 0.66054300 1 S S11 1 0.19211800 0.70875900 0.08915700 1 S S12 1 0.48506700 0.37306500 0.33945700 1 S S13 1 0.69211800 0.29124100 0.41084300 1 S S14 1 0.80788200 0.29124100 0.91084300 1 S S15 1 0.98506700 0.62693500 0.16054300 1 N N16 1 0.08496900 0.60514600 0.08297100 1 N N17 1 0.41503100 0.60514600 0.58297100 1 N N18 1 0.69073800 0.16332300 0.32482300 1 N N19 1 0.58496900 0.39485400 0.41702900 1 N N20 1 0.19073800 0.83667700 0.17517700 1 N N21 1 0.80926200 0.16332300 0.82482300 1 N N22 1 0.91503100 0.39485400 0.91702900 1 N N23 1 0.30926200 0.83667700 0.67517700 1 Cl Cl24 1 0.00187000 0.87717100 0.84548000 1 Cl Cl25 1 0.76818500 0.94248400 0.60082600 1 Cl Cl26 1 0.73181500 0.94248400 0.10082600 1 Cl Cl27 1 0.83310900 0.73598600 0.36462100 1 Cl Cl28 1 0.99813000 0.12282900 0.15452000 1 Cl Cl29 1 0.49813000 0.87717100 0.34548000 1 Cl Cl30 1 0.33310900 0.26401400 0.13537900 1 Cl Cl31 1 0.97345600 0.24170300 0.43061800 1 Cl Cl32 1 0.29669700 0.52659900 0.87780600 1 Cl Cl33 1 0.47345600 0.75829700 0.06938200 1 Cl Cl34 1 0.26818500 0.05751600 0.89917400 1 Cl Cl35 1 0.52654400 0.24170300 0.93061800 1 Cl Cl36 1 0.02654400 0.75829700 0.56938200 1 Cl Cl37 1 0.16689100 0.26401400 0.63537900 1 Cl Cl38 1 0.23181500 0.05751600 0.39917400 1 Cl Cl39 1 0.20330300 0.52659900 0.37780600 1 Cl Cl40 1 0.50187000 0.12282900 0.65452000 1 Cl Cl41 1 0.66689100 0.73598600 0.86462100 1 Cl Cl42 1 0.79669700 0.47340100 0.62219400 1 Cl Cl43 1 0.70330300 0.47340100 0.12219400 1 " 777297,mp-777297,False,0.0,-0.5654200249999999,2001,"# generated using pymatgen data_K5H(CN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.13228400 _cell_length_b 9.13228400 _cell_length_c 11.10360300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5H(CN2)2 _chemical_formula_sum 'K20 H4 C8 N16' _cell_volume 926.02506792 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.29471400 0.39606600 0.10152200 1 K K1 1 0.29471400 0.60393400 0.60152200 1 K K2 1 0.39606600 0.29471400 0.39847800 1 K K3 1 0.39606600 0.70528600 0.89847800 1 K K4 1 0.50000000 0.00000000 0.15234400 1 K K5 1 0.50000000 0.00000000 0.65234400 1 K K6 1 0.60393400 0.29471400 0.89847800 1 K K7 1 0.60393400 0.70528600 0.39847800 1 K K8 1 0.70528600 0.39606600 0.60152200 1 K K9 1 0.70528600 0.60393400 0.10152200 1 K K10 1 0.79471400 0.89606600 0.89847800 1 K K11 1 0.79471400 0.10393400 0.39847800 1 K K12 1 0.89606600 0.79471400 0.60152200 1 K K13 1 0.89606600 0.20528600 0.10152200 1 K K14 1 0.00000000 0.50000000 0.34765600 1 K K15 1 0.00000000 0.50000000 0.84765600 1 K K16 1 0.10393400 0.79471400 0.10152200 1 K K17 1 0.10393400 0.20528600 0.60152200 1 K K18 1 0.20528600 0.10393400 0.89847800 1 K K19 1 0.20528600 0.89606600 0.39847800 1 H H20 1 0.50000000 0.00000000 0.39958200 1 H H21 1 0.50000000 0.00000000 0.89958200 1 H H22 1 0.00000000 0.50000000 0.10041800 1 H H23 1 0.00000000 0.50000000 0.60041800 1 C C24 1 0.35293100 0.35293100 0.75000000 1 C C25 1 0.35293100 0.64706900 0.25000000 1 C C26 1 0.64706900 0.35293100 0.25000000 1 C C27 1 0.64706900 0.64706900 0.75000000 1 C C28 1 0.85293100 0.85293100 0.25000000 1 C C29 1 0.85293100 0.14706900 0.75000000 1 C C30 1 0.14706900 0.85293100 0.75000000 1 C C31 1 0.14706900 0.14706900 0.25000000 1 N N32 1 0.30567000 0.59913200 0.34752900 1 N N33 1 0.30567000 0.40086800 0.84752900 1 N N34 1 0.40086800 0.69433000 0.15247100 1 N N35 1 0.40086800 0.30567000 0.65247100 1 N N36 1 0.59913200 0.30567000 0.15247100 1 N N37 1 0.59913200 0.69433000 0.65247100 1 N N38 1 0.69433000 0.40086800 0.34752900 1 N N39 1 0.69433000 0.59913200 0.84752900 1 N N40 1 0.80567000 0.90086800 0.15247100 1 N N41 1 0.80567000 0.09913200 0.65247100 1 N N42 1 0.90086800 0.80567000 0.34752900 1 N N43 1 0.90086800 0.19433000 0.84752900 1 N N44 1 0.09913200 0.19433000 0.34752900 1 N N45 1 0.09913200 0.80567000 0.84752900 1 N N46 1 0.19433000 0.90086800 0.65247100 1 N N47 1 0.19433000 0.09913200 0.15247100 1 " 1188363,mp-1188363,False,0.8733054938362073,0.8733054938362073,2001,"# generated using pymatgen data_Na3Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79496900 _cell_length_b 9.41010500 _cell_length_c 9.41010500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Ru _chemical_formula_sum 'Na12 Ru4' _cell_volume 424.59486990 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.96773500 0.69781300 1 Na Na1 1 0.50000000 0.03226500 0.30218700 1 Na Na2 1 0.00000000 0.53226500 0.19781300 1 Na Na3 1 0.00000000 0.46773500 0.80218700 1 Na Na4 1 0.50000000 0.69781300 0.96773500 1 Na Na5 1 0.50000000 0.30218700 0.03226500 1 Na Na6 1 0.00000000 0.19781300 0.53226500 1 Na Na7 1 0.00000000 0.80218700 0.46773500 1 Na Na8 1 0.50000000 0.37787400 0.37787400 1 Na Na9 1 0.50000000 0.62212600 0.62212600 1 Na Na10 1 0.00000000 0.12212600 0.87787400 1 Na Na11 1 0.00000000 0.87787400 0.12212600 1 Ru Ru12 1 0.50000000 0.29111700 0.70888300 1 Ru Ru13 1 0.50000000 0.70888300 0.29111700 1 Ru Ru14 1 0.00000000 0.20888300 0.20888300 1 Ru Ru15 1 0.00000000 0.79111700 0.79111700 1 " 818205,mp-818205,False,0.4162709311538455,-1.432554382692308,2001,"# generated using pymatgen data_V3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96739100 _cell_length_b 8.96739100 _cell_length_c 5.40995400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3O10 _chemical_formula_sum 'V6 O20' _cell_volume 435.03658924 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.50000000 0.50000000 0.24547000 1 V V1 1 0.00000000 0.00000000 0.24547000 1 V V2 1 0.36560400 0.13439600 0.26133900 1 V V3 1 0.63439600 0.86560400 0.26133900 1 V V4 1 0.13439600 0.63439600 0.26133900 1 V V5 1 0.86560400 0.36560400 0.26133900 1 O O6 1 0.50000000 0.50000000 0.54376000 1 O O7 1 0.00000000 0.00000000 0.54376000 1 O O8 1 0.41548000 0.31408500 0.15599000 1 O O9 1 0.58452000 0.68591500 0.15599000 1 O O10 1 0.08452000 0.81408500 0.15599000 1 O O11 1 0.91548000 0.18591500 0.15599000 1 O O12 1 0.31408500 0.58452000 0.15599000 1 O O13 1 0.68591500 0.41548000 0.15599000 1 O O14 1 0.81408500 0.91548000 0.15599000 1 O O15 1 0.18591500 0.08452000 0.15599000 1 O O16 1 0.36840000 0.13160000 0.56607000 1 O O17 1 0.63160000 0.86840000 0.56607000 1 O O18 1 0.13160000 0.63160000 0.56607000 1 O O19 1 0.86840000 0.36840000 0.56607000 1 O O20 1 0.50000000 0.00000000 0.14911900 1 O O21 1 0.00000000 0.50000000 0.14911900 1 O O22 1 0.32976100 0.82976100 0.78564900 1 O O23 1 0.67023900 0.17023900 0.78564900 1 O O24 1 0.17023900 0.32976100 0.78564900 1 O O25 1 0.82976100 0.67023900 0.78564900 1 " 17250,mp-17250,False,0.0,-1.8246181187857147,2001,"# generated using pymatgen data_K3SbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53006800 _cell_length_b 8.53006800 _cell_length_c 8.53006800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3SbO3 _chemical_formula_sum 'K12 Sb4 O12' _cell_volume 620.66532034 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.01979400 0.01979400 0.01979400 1 K K1 1 0.48020600 0.98020600 0.51979400 1 K K2 1 0.51979400 0.48020600 0.98020600 1 K K3 1 0.98020600 0.51979400 0.48020600 1 K K4 1 0.21763600 0.71763600 0.78236400 1 K K5 1 0.28236400 0.28236400 0.28236400 1 K K6 1 0.21304200 0.28695800 0.71304200 1 K K7 1 0.28695800 0.71304200 0.21304200 1 K K8 1 0.71304200 0.21304200 0.28695800 1 K K9 1 0.78695800 0.78695800 0.78695800 1 K K10 1 0.71763600 0.78236400 0.21763600 1 K K11 1 0.78236400 0.21763600 0.71763600 1 Sb Sb12 1 0.48786300 0.01213700 0.98786300 1 Sb Sb13 1 0.01213700 0.98786300 0.48786300 1 Sb Sb14 1 0.98786300 0.48786300 0.01213700 1 Sb Sb15 1 0.51213700 0.51213700 0.51213700 1 O O16 1 0.49557000 0.78603500 0.94165300 1 O O17 1 0.99557000 0.71396500 0.05834700 1 O O18 1 0.50443000 0.28603500 0.55834700 1 O O19 1 0.71396500 0.05834700 0.99557000 1 O O20 1 0.78603500 0.94165300 0.49557000 1 O O21 1 0.94165300 0.49557000 0.78603500 1 O O22 1 0.28603500 0.55834700 0.50443000 1 O O23 1 0.21396500 0.44165300 0.00443000 1 O O24 1 0.44165300 0.00443000 0.21396500 1 O O25 1 0.00443000 0.21396500 0.44165300 1 O O26 1 0.55834700 0.50443000 0.28603500 1 O O27 1 0.05834700 0.99557000 0.71396500 1 " 17252,mp-17252,False,0.0,-0.9520964259635422,2001,"# generated using pymatgen data_BaCu2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59720687 _cell_length_b 6.59720687 _cell_length_c 16.40473800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000877 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCu2GeSe4 _chemical_formula_sum 'Ba3 Cu6 Ge3 Se12' _cell_volume 618.32968633 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.44870700 0.00000000 0.33333300 1 Ba Ba1 1 0.55129300 0.55129300 0.00000000 1 Ba Ba2 1 0.00000000 0.44870700 0.66666700 1 Cu Cu3 1 0.07753400 0.43315400 0.42223800 1 Cu Cu4 1 0.35561900 0.92246600 0.08890500 1 Cu Cu5 1 0.56684600 0.64438100 0.75557200 1 Cu Cu6 1 0.92246600 0.35561900 0.91109500 1 Cu Cu7 1 0.43315400 0.07753400 0.57776200 1 Cu Cu8 1 0.64438100 0.56684600 0.24442800 1 Ge Ge9 1 0.00000000 0.28637400 0.16666700 1 Ge Ge10 1 0.28637400 0.00000000 0.83333300 1 Ge Ge11 1 0.71362600 0.71362600 0.50000000 1 Se Se12 1 0.53213600 0.04059300 0.94895700 1 Se Se13 1 0.50845700 0.46786400 0.61562300 1 Se Se14 1 0.95940700 0.49154300 0.28229000 1 Se Se15 1 0.89376200 0.66404200 0.83586500 1 Se Se16 1 0.22972000 0.33595800 0.83080200 1 Se Se17 1 0.10623800 0.77028000 0.49746900 1 Se Se18 1 0.77028000 0.10623800 0.50253100 1 Se Se19 1 0.46786400 0.50845700 0.38437700 1 Se Se20 1 0.33595800 0.22972000 0.16919800 1 Se Se21 1 0.04059300 0.53213600 0.05104300 1 Se Se22 1 0.49154300 0.95940700 0.71771000 1 Se Se23 1 0.66404200 0.89376200 0.16413500 1 " 30252,mp-30252,False,0.0,-0.2632424393703149,2001,"# generated using pymatgen data_Na10CaSn12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.79127629 _cell_length_b 9.79127629 _cell_length_c 9.79127629 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na10CaSn12 _chemical_formula_sum 'Na10 Ca1 Sn12' _cell_volume 722.59678640 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.50000000 0.75000000 1 Na Na1 1 0.38652900 0.38652900 0.38652900 1 Na Na2 1 0.00000000 0.61347100 0.00000000 1 Na Na3 1 0.61347100 0.00000000 0.00000000 1 Na Na4 1 0.00000000 0.00000000 0.61347100 1 Na Na5 1 0.75000000 0.50000000 0.25000000 1 Na Na6 1 0.25000000 0.75000000 0.50000000 1 Na Na7 1 0.75000000 0.25000000 0.50000000 1 Na Na8 1 0.50000000 0.25000000 0.75000000 1 Na Na9 1 0.50000000 0.75000000 0.25000000 1 Ca Ca10 1 0.00000000 0.00000000 0.00000000 1 Sn Sn11 1 0.62930100 0.62930100 0.81749000 1 Sn Sn12 1 0.00000000 0.18818800 0.37069900 1 Sn Sn13 1 0.18818800 0.00000000 0.37069900 1 Sn Sn14 1 0.81181200 0.18251000 0.81181200 1 Sn Sn15 1 0.18251000 0.81181200 0.81181200 1 Sn Sn16 1 0.81749000 0.62930100 0.62930100 1 Sn Sn17 1 0.00000000 0.37069900 0.18818800 1 Sn Sn18 1 0.37069900 0.00000000 0.18818800 1 Sn Sn19 1 0.62930100 0.81749000 0.62930100 1 Sn Sn20 1 0.18818800 0.37069900 0.00000000 1 Sn Sn21 1 0.37069900 0.18818800 0.00000000 1 Sn Sn22 1 0.81181200 0.81181200 0.18251000 1 " 637256,mp-637256,False,0.1203049077777747,-0.2673575642499995,2001,"# generated using pymatgen data_KC2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03438800 _cell_length_b 8.55393900 _cell_length_c 12.73678200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KC2N3 _chemical_formula_sum 'K4 C8 N12' _cell_volume 439.54518592 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.62446300 0.36947200 1 K K1 1 0.75000000 0.37553700 0.63052800 1 K K2 1 0.75000000 0.87553700 0.86947200 1 K K3 1 0.25000000 0.12446300 0.13052800 1 C C4 1 0.75000000 0.26134500 0.37361100 1 C C5 1 0.25000000 0.01146100 0.62784900 1 C C6 1 0.25000000 0.73865500 0.62638900 1 C C7 1 0.75000000 0.76134500 0.12638900 1 C C8 1 0.25000000 0.51146100 0.87215100 1 C C9 1 0.25000000 0.23865500 0.87361100 1 C C10 1 0.75000000 0.48853900 0.12784900 1 C C11 1 0.75000000 0.98853900 0.37215100 1 N N12 1 0.75000000 0.39244200 0.40402000 1 N N13 1 0.25000000 0.64496500 0.89639700 1 N N14 1 0.25000000 0.10755800 0.90402000 1 N N15 1 0.75000000 0.89244200 0.09598000 1 N N16 1 0.75000000 0.12576100 0.32821700 1 N N17 1 0.75000000 0.62576100 0.17178300 1 N N18 1 0.25000000 0.14496500 0.60360300 1 N N19 1 0.25000000 0.87423900 0.67178300 1 N N20 1 0.25000000 0.37423900 0.82821700 1 N N21 1 0.75000000 0.85503500 0.39639700 1 N N22 1 0.75000000 0.35503500 0.10360300 1 N N23 1 0.25000000 0.60755800 0.59598000 1 " 758948,mp-758948,False,0.0,-1.606411846390805,2001,"# generated using pymatgen data_Cs2H6CO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.81865900 _cell_length_b 6.65296700 _cell_length_c 8.95288122 _cell_angle_alpha 89.35788517 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2H6CO6 _chemical_formula_sum 'Cs4 H12 C2 O12' _cell_volume 406.11580398 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.15368700 0.75458200 0.57432500 1 Cs Cs1 1 0.84631300 0.75458200 0.07432500 1 Cs Cs2 1 0.15368700 0.24541800 0.92567500 1 Cs Cs3 1 0.84631300 0.24541800 0.42567500 1 H H4 1 0.72342900 0.88063700 0.74562100 1 H H5 1 0.27657100 0.88063700 0.24562100 1 H H6 1 0.39603100 0.72290800 0.85625800 1 H H7 1 0.60396900 0.72290800 0.35625800 1 H H8 1 0.65769600 0.72944100 0.52852500 1 H H9 1 0.34230400 0.72944100 0.02852500 1 H H10 1 0.65769600 0.27055900 0.97147500 1 H H11 1 0.34230400 0.27055900 0.47147500 1 H H12 1 0.39603100 0.27709200 0.64374200 1 H H13 1 0.60396900 0.27709200 0.14374200 1 H H14 1 0.72342900 0.11936300 0.75437900 1 H H15 1 0.27657100 0.11936300 0.25437900 1 C C16 1 0.67099500 0.50000000 0.75000000 1 C C17 1 0.32900500 0.50000000 0.25000000 1 O O18 1 0.81200500 0.00000000 0.75000000 1 O O19 1 0.18799500 0.00000000 0.25000000 1 O O20 1 0.28978700 0.76037300 0.92731700 1 O O21 1 0.71021300 0.76037300 0.42731700 1 O O22 1 0.57209500 0.66659900 0.72198200 1 O O23 1 0.42790500 0.66659900 0.22198200 1 O O24 1 0.85890100 0.50000000 0.75000000 1 O O25 1 0.14109900 0.50000000 0.25000000 1 O O26 1 0.57209500 0.33340100 0.77801800 1 O O27 1 0.42790500 0.33340100 0.27801800 1 O O28 1 0.28978700 0.23962700 0.57268300 1 O O29 1 0.71021300 0.23962700 0.07268300 1 " 1183402,mp-1183402,False,0.00734118211538437,-2.93882183849359,2001,"# generated using pymatgen data_BaLi(B3O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.56155000 _cell_length_b 8.56155000 _cell_length_c 8.56154959 _cell_angle_alpha 80.66152684 _cell_angle_beta 80.66152684 _cell_angle_gamma 80.66152429 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi(B3O5)3 _chemical_formula_sum 'Ba2 Li2 B18 O30' _cell_volume 605.05444282 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.98561200 0.98561200 0.98561200 1 Ba Ba1 1 0.48561200 0.48561200 0.48561200 1 Li Li2 1 0.20574900 0.20574900 0.20574900 1 Li Li3 1 0.70574900 0.70574900 0.70574900 1 B B4 1 0.08169100 0.61494100 0.73931400 1 B B5 1 0.61494100 0.73931400 0.08169100 1 B B6 1 0.73931400 0.08169100 0.61494100 1 B B7 1 0.11494100 0.58169100 0.23931400 1 B B8 1 0.23931400 0.11494100 0.58169100 1 B B9 1 0.58169100 0.23931400 0.11494100 1 B B10 1 0.17412600 0.32312300 0.76300300 1 B B11 1 0.32312300 0.76300300 0.17412600 1 B B12 1 0.76300300 0.17412600 0.32312300 1 B B13 1 0.82312300 0.67412600 0.26300300 1 B B14 1 0.26300300 0.82312300 0.67412600 1 B B15 1 0.67412600 0.26300300 0.82312300 1 B B16 1 0.89084100 0.42845100 0.75246800 1 B B17 1 0.42845100 0.75246800 0.89084100 1 B B18 1 0.75246800 0.89084100 0.42845000 1 B B19 1 0.92845100 0.39084100 0.25246800 1 B B20 1 0.25246800 0.92845100 0.39084100 1 B B21 1 0.39084100 0.25246800 0.92845100 1 O O22 1 0.23842900 0.23826400 0.91102500 1 O O23 1 0.23826400 0.91102500 0.23842900 1 O O24 1 0.91102500 0.23842900 0.23826400 1 O O25 1 0.73826400 0.73842900 0.41102500 1 O O26 1 0.41102500 0.73826400 0.73842900 1 O O27 1 0.73842900 0.41102500 0.73826400 1 O O28 1 0.20243800 0.49077200 0.74092500 1 O O29 1 0.49077200 0.74092500 0.20243800 1 O O30 1 0.74092500 0.20243800 0.49077200 1 O O31 1 0.99077200 0.70243800 0.24092500 1 O O32 1 0.24092500 0.99077200 0.70243800 1 O O33 1 0.70243800 0.24092500 0.99077200 1 O O34 1 0.24653100 0.26602900 0.60775800 1 O O35 1 0.26602900 0.60775800 0.24653100 1 O O36 1 0.60775800 0.24653100 0.26602900 1 O O37 1 0.76602900 0.74653100 0.10775800 1 O O38 1 0.10775800 0.76602900 0.74653100 1 O O39 1 0.74653100 0.10775800 0.76602900 1 O O40 1 0.00391600 0.30305600 0.79006200 1 O O41 1 0.30305600 0.79006200 0.00391600 1 O O42 1 0.79006200 0.00391600 0.30305600 1 O O43 1 0.80305600 0.50391600 0.29006200 1 O O44 1 0.29006200 0.80305600 0.50391600 1 O O45 1 0.50391600 0.29006200 0.80305600 1 O O46 1 0.92544300 0.58709400 0.72994000 1 O O47 1 0.58709400 0.72994000 0.92544300 1 O O48 1 0.72994000 0.92544300 0.58709400 1 O O49 1 0.08709400 0.42544300 0.22994000 1 O O50 1 0.22994000 0.08709400 0.42544300 1 O O51 1 0.42544300 0.22994000 0.08709400 1 " 1180486,mp-1180486,False,0.983505784962122,-0.1871343780956119,2001,"# generated using pymatgen data_NaC2(NO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16856700 _cell_length_b 6.92115100 _cell_length_c 13.03708736 _cell_angle_alpha 64.77396717 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaC2(NO)4 _chemical_formula_sum 'Na4 C8 N16 O16' _cell_volume 748.39871057 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.60345500 0.68921600 0.64975700 1 Na Na1 1 0.10345500 0.31078400 0.85024300 1 Na Na2 1 0.39654500 0.31078400 0.35024300 1 Na Na3 1 0.89654500 0.68921600 0.14975700 1 C C4 1 0.57918300 0.84923700 0.84359300 1 C C5 1 0.07918300 0.15076300 0.65640700 1 C C6 1 0.42081700 0.15076300 0.15640700 1 C C7 1 0.92081700 0.84923700 0.34359300 1 C C8 1 0.57869500 0.74629100 0.01941900 1 C C9 1 0.07869500 0.25370900 0.48058100 1 C C10 1 0.42130500 0.25370900 0.98058100 1 C C11 1 0.92130500 0.74629100 0.51941900 1 N N12 1 0.72884400 0.86181200 0.87860000 1 N N13 1 0.22884400 0.13818800 0.62140000 1 N N14 1 0.27115600 0.13818800 0.12140000 1 N N15 1 0.77115600 0.86181200 0.37860000 1 N N16 1 0.72547500 0.79468400 0.98753300 1 N N17 1 0.22547500 0.20531600 0.51246700 1 N N18 1 0.27452500 0.20531600 0.01246700 1 N N19 1 0.77452500 0.79468400 0.48753300 1 N N20 1 0.48576000 0.77890300 0.93727000 1 N N21 1 0.98576000 0.22109700 0.56273000 1 N N22 1 0.51424000 0.22109700 0.06273000 1 N N23 1 0.01424000 0.77890300 0.43727000 1 N N24 1 0.54222800 0.65116300 0.13708500 1 N N25 1 0.04222800 0.34883700 0.36291500 1 N N26 1 0.45777200 0.34883700 0.86291500 1 N N27 1 0.95777200 0.65116300 0.63708500 1 O O28 1 0.54546100 0.88463200 0.74523400 1 O O29 1 0.04546100 0.11536800 0.75476600 1 O O30 1 0.45453900 0.11536800 0.25476600 1 O O31 1 0.95453900 0.88463200 0.24523400 1 O O32 1 0.64418000 0.59882000 0.20825700 1 O O33 1 0.14418000 0.40118000 0.29174300 1 O O34 1 0.35582000 0.40118000 0.79174300 1 O O35 1 0.85582000 0.59882000 0.70825700 1 O O36 1 0.41092100 0.61709600 0.16484200 1 O O37 1 0.91092100 0.38290400 0.33515800 1 O O38 1 0.58907900 0.38290400 0.83515800 1 O O39 1 0.08907900 0.61709600 0.66484200 1 O O40 1 0.45527400 0.57406300 0.48261200 1 O O41 1 0.95527400 0.42593700 0.01738800 1 O O42 1 0.54472600 0.42593700 0.51738800 1 O O43 1 0.04472600 0.57406300 0.98261200 1 " 1180828,mp-1180828,False,0.000833615999997761,-1.3332289042444438,2001,"# generated using pymatgen data_K4Eu(PS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.35240577 _cell_length_b 11.35240577 _cell_length_c 11.35240577 _cell_angle_alpha 133.78550470 _cell_angle_beta 128.67912913 _cell_angle_gamma 71.52330599 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Eu(PS4)2 _chemical_formula_sum 'K8 Eu2 P4 S16' _cell_volume 807.05132860 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.91775900 0.79771700 0.87995800 1 K K1 1 0.49369100 0.74369100 0.75000000 1 K K2 1 0.08224100 0.20228300 0.12004200 1 K K3 1 0.00630900 0.25630900 0.75000000 1 K K4 1 0.58224100 0.96219900 0.37995800 1 K K5 1 0.50630900 0.25630900 0.25000000 1 K K6 1 0.99369100 0.74369100 0.25000000 1 K K7 1 0.41775900 0.03780100 0.62004200 1 Eu Eu8 1 0.25000000 0.50000000 0.75000000 1 Eu Eu9 1 0.75000000 0.50000000 0.25000000 1 P P10 1 0.12801000 0.83358700 0.70557700 1 P P11 1 0.87199000 0.16641300 0.29442300 1 P P12 1 0.62801000 0.42243300 0.79442300 1 P P13 1 0.37199000 0.57756700 0.20557700 1 S S14 1 0.39447300 0.37017100 0.97569800 1 S S15 1 0.74883100 0.28294500 0.87015200 1 S S16 1 0.91279300 0.87867800 0.62984800 1 S S17 1 0.41279300 0.28294500 0.53411500 1 S S18 1 0.08720700 0.12132200 0.37015200 1 S S19 1 0.60552700 0.62982900 0.02430200 1 S S20 1 0.26236400 0.50693700 0.24457300 1 S S21 1 0.89447300 0.41877600 0.52430200 1 S S22 1 0.58720700 0.71705500 0.46588500 1 S S23 1 0.76236400 0.01779200 0.25542700 1 S S24 1 0.24883100 0.87867800 0.96588500 1 S S25 1 0.10552700 0.58122400 0.47569800 1 S S26 1 0.75116900 0.12132200 0.03411500 1 S S27 1 0.25116900 0.71705500 0.12984800 1 S S28 1 0.73763600 0.49306300 0.75542700 1 S S29 1 0.23763600 0.98220800 0.74457300 1 " 1181729,mp-1181729,False,0.019604895333340977,-0.44653844666666725,2001,"# generated using pymatgen data_Eu2Mg3H10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.12648679 _cell_length_b 9.12648679 _cell_length_c 7.30441144 _cell_angle_alpha 69.95109052 _cell_angle_beta 69.95109052 _cell_angle_gamma 36.02671522 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Mg3H10 _chemical_formula_sum 'Eu4 Mg6 H20' _cell_volume 333.78034494 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.61663500 0.61663500 0.27814900 1 Eu Eu1 1 0.38336500 0.38336500 0.72185100 1 Eu Eu2 1 0.72146400 0.72146400 0.68374300 1 Eu Eu3 1 0.27853600 0.27853600 0.31625700 1 Mg Mg4 1 0.74112300 0.25887700 0.00000000 1 Mg Mg5 1 0.25887700 0.74112300 0.00000000 1 Mg Mg6 1 0.82475300 0.82475300 0.02247000 1 Mg Mg7 1 0.17524700 0.17524700 0.97753000 1 Mg Mg8 1 0.92439800 0.92439800 0.44715800 1 Mg Mg9 1 0.07560200 0.07560200 0.55284200 1 H H10 1 0.86444900 0.86444900 0.74045300 1 H H11 1 0.13555100 0.13555100 0.25954700 1 H H12 1 0.60665500 0.16368900 0.02865300 1 H H13 1 0.39334500 0.83631100 0.97134700 1 H H14 1 0.83631100 0.39334500 0.97134700 1 H H15 1 0.16368900 0.60665500 0.02865300 1 H H16 1 0.76155700 0.23844300 0.50000000 1 H H17 1 0.23844300 0.76155700 0.50000000 1 H H18 1 0.97990900 0.97990900 0.17699600 1 H H19 1 0.02009100 0.02009100 0.82300400 1 H H20 1 0.48393300 0.48393300 0.19622400 1 H H21 1 0.51606700 0.51606700 0.80377600 1 H H22 1 0.75964300 0.75964300 0.29676300 1 H H23 1 0.24035700 0.24035700 0.70323700 1 H H24 1 0.50000000 0.00000000 0.00000000 1 H H25 1 0.00000000 0.50000000 0.00000000 1 H H26 1 0.59598800 0.09314100 0.48408900 1 H H27 1 0.40401200 0.90685900 0.51591100 1 H H28 1 0.90685900 0.40401200 0.51591100 1 H H29 1 0.09314100 0.59598800 0.48408900 1 " 17015,mp-17015,False,0.0,-1.9623019185555555,2001,"# generated using pymatgen data_K4GeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65846400 _cell_length_b 10.60092900 _cell_length_c 10.66955962 _cell_angle_alpha 68.56734329 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4GeO4 _chemical_formula_sum 'K16 Ge4 O16' _cell_volume 701.04049439 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.19385400 0.92942300 0.20182700 1 K K1 1 0.30614600 0.92942300 0.70182700 1 K K2 1 0.60528600 0.66134100 0.91164500 1 K K3 1 0.90922200 0.44376400 0.19192800 1 K K4 1 0.40922200 0.55623600 0.30807200 1 K K5 1 0.09077800 0.55623600 0.80807200 1 K K6 1 0.59077800 0.44376400 0.69192800 1 K K7 1 0.16427100 0.13442900 0.38932500 1 K K8 1 0.66427100 0.86557100 0.11067500 1 K K9 1 0.83572900 0.86557100 0.61067500 1 K K10 1 0.33572900 0.13442900 0.88932500 1 K K11 1 0.89471400 0.66134100 0.41164500 1 K K12 1 0.39471400 0.33865900 0.08835500 1 K K13 1 0.10528600 0.33865900 0.58835500 1 K K14 1 0.69385400 0.07057700 0.29817300 1 K K15 1 0.80614600 0.07057700 0.79817300 1 Ge Ge16 1 0.63374300 0.25697100 0.49237600 1 Ge Ge17 1 0.36625700 0.74302900 0.50762400 1 Ge Ge18 1 0.86625700 0.25697100 0.99237600 1 Ge Ge19 1 0.13374300 0.74302900 0.00762400 1 O O20 1 0.00271000 0.27423200 0.84182300 1 O O21 1 0.25613900 0.58077000 0.53339500 1 O O22 1 0.75613900 0.41923000 0.96660500 1 O O23 1 0.02945100 0.20032500 0.13797600 1 O O24 1 0.52945100 0.79967500 0.36202400 1 O O25 1 0.97054900 0.79967500 0.86202400 1 O O26 1 0.47054900 0.20032500 0.63797600 1 O O27 1 0.66696300 0.13414300 0.02163900 1 O O28 1 0.16696300 0.86585700 0.47836100 1 O O29 1 0.33303700 0.86585700 0.97836100 1 O O30 1 0.83303700 0.13414300 0.52163900 1 O O31 1 0.49729000 0.27423200 0.34182300 1 O O32 1 0.74386100 0.41923000 0.46660500 1 O O33 1 0.99729000 0.72576800 0.15817700 1 O O34 1 0.50271000 0.72576800 0.65817700 1 O O35 1 0.24386100 0.58077000 0.03339500 1 " 13451,mp-13451,False,0.0,-0.7745414128571427,2001,"# generated using pymatgen data_Dy2Sb5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23393000 _cell_length_b 13.20837400 _cell_length_c 14.69687538 _cell_angle_alpha 77.85290003 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Sb5 _chemical_formula_sum 'Dy8 Sb20' _cell_volume 803.49640852 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.25000000 0.39318300 0.77045800 1 Dy Dy1 1 0.75000000 0.60681700 0.22954200 1 Dy Dy2 1 0.25000000 0.66240900 0.85494800 1 Dy Dy3 1 0.75000000 0.33759100 0.14505200 1 Dy Dy4 1 0.25000000 0.66908200 0.57763000 1 Dy Dy5 1 0.75000000 0.33091800 0.42237000 1 Dy Dy6 1 0.25000000 0.95265100 0.36160300 1 Dy Dy7 1 0.75000000 0.04734900 0.63839700 1 Sb Sb8 1 0.25000000 0.14166400 0.77924600 1 Sb Sb9 1 0.75000000 0.85833600 0.22075400 1 Sb Sb10 1 0.25000000 0.14334300 0.48167400 1 Sb Sb11 1 0.75000000 0.85665700 0.51832600 1 Sb Sb12 1 0.25000000 0.15207900 0.17260100 1 Sb Sb13 1 0.75000000 0.84792100 0.82739900 1 Sb Sb14 1 0.25000000 0.41980700 0.97535400 1 Sb Sb15 1 0.75000000 0.58019300 0.02464600 1 Sb Sb16 1 0.75000000 0.03029300 0.90622200 1 Sb Sb17 1 0.25000000 0.96970700 0.09377800 1 Sb Sb18 1 0.75000000 0.13833300 0.32262000 1 Sb Sb19 1 0.25000000 0.86166700 0.67738000 1 Sb Sb20 1 0.75000000 0.27897000 0.93830300 1 Sb Sb21 1 0.25000000 0.72103000 0.06169700 1 Sb Sb22 1 0.75000000 0.28520600 0.65290300 1 Sb Sb23 1 0.25000000 0.71479400 0.34709700 1 Sb Sb24 1 0.75000000 0.57546100 0.73451800 1 Sb Sb25 1 0.25000000 0.42453900 0.26548200 1 Sb Sb26 1 0.75000000 0.57459200 0.44913300 1 Sb Sb27 1 0.25000000 0.42540800 0.55086700 1 " 13450,mp-13450,False,0.0015437000000000367,-0.6372772050000014,2001,"# generated using pymatgen data_HfSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56373211 _cell_length_b 5.56373211 _cell_length_c 14.06665100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.39625773 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfSb _chemical_formula_sum 'Hf6 Sb6' _cell_volume 277.57850062 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.38847800 0.61152200 0.25000000 1 Hf Hf1 1 0.61152200 0.38847800 0.75000000 1 Hf Hf2 1 0.92842500 0.07157500 0.60847500 1 Hf Hf3 1 0.07157500 0.92842500 0.39152500 1 Hf Hf4 1 0.07157500 0.92842500 0.10847500 1 Hf Hf5 1 0.92842500 0.07157500 0.89152500 1 Sb Sb6 1 0.67551800 0.32448200 0.25000000 1 Sb Sb7 1 0.32448200 0.67551800 0.75000000 1 Sb Sb8 1 0.64242500 0.35757500 0.54961500 1 Sb Sb9 1 0.35757500 0.64242500 0.45038500 1 Sb Sb10 1 0.35757500 0.64242500 0.04961500 1 Sb Sb11 1 0.64242500 0.35757500 0.95038500 1 " 1182046,mp-1182046,False,0.018735089444446018,-0.49911396277777775,2001,"# generated using pymatgen data_Eu5Si3H _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05875639 _cell_length_b 9.05875639 _cell_length_c 9.05875639 _cell_angle_alpha 129.47639446 _cell_angle_beta 129.47639446 _cell_angle_gamma 74.24523314 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu5Si3H _chemical_formula_sum 'Eu10 Si6 H2' _cell_volume 431.78718875 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.50000000 0.50000000 0.00000000 1 Eu Eu1 1 0.00000000 0.00000000 0.00000000 1 Eu Eu2 1 0.52310500 0.02310500 0.84369100 1 Eu Eu3 1 0.17941400 0.67941400 0.15630900 1 Eu Eu4 1 0.02310500 0.17941400 0.50000000 1 Eu Eu5 1 0.67941400 0.52310500 0.50000000 1 Eu Eu6 1 0.47689500 0.97689500 0.15630900 1 Eu Eu7 1 0.82058600 0.32058600 0.84369100 1 Eu Eu8 1 0.97689500 0.82058600 0.50000000 1 Eu Eu9 1 0.32058600 0.47689500 0.50000000 1 Si Si10 1 0.25000000 0.25000000 0.00000000 1 Si Si11 1 0.75000000 0.75000000 0.00000000 1 Si Si12 1 0.89017700 0.39017700 0.28035300 1 Si Si13 1 0.10982300 0.60982300 0.71964700 1 Si Si14 1 0.39017700 0.10982300 0.50000000 1 Si Si15 1 0.60982300 0.89017700 0.50000000 1 H H16 1 0.25000000 0.75000000 0.50000000 1 H H17 1 0.75000000 0.25000000 0.50000000 1 " 13449,mp-13449,False,0.06525054333333324,-0.5475145083333329,2001,"# generated using pymatgen data_YbGa2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42869939 _cell_length_b 4.42869939 _cell_length_c 3.74300600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999087 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbGa2 _chemical_formula_sum 'Yb1 Ga2' _cell_volume 63.57752238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.66666700 0.33333300 0.50000000 1 Ga Ga2 1 0.33333300 0.66666700 0.50000000 1 " 13448,mp-13448,False,0.0,-0.2619451907692309,2001,"# generated using pymatgen data_Zn11Rh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91253810 _cell_length_b 7.91253810 _cell_length_c 7.91253810 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn11Rh2 _chemical_formula_sum 'Zn22 Rh4' _cell_volume 381.35158110 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.78666700 0.00000000 1 Zn Zn1 1 0.78666700 0.00000000 0.00000000 1 Zn Zn2 1 0.00000000 0.00000000 0.78666700 1 Zn Zn3 1 0.21333300 0.21333300 0.21333300 1 Zn Zn4 1 0.35119200 0.61715900 0.35119200 1 Zn Zn5 1 0.26596700 0.00000000 0.64880800 1 Zn Zn6 1 0.64880800 0.00000000 0.26596700 1 Zn Zn7 1 0.26596700 0.64880800 0.00000000 1 Zn Zn8 1 0.73403300 0.73403300 0.38284100 1 Zn Zn9 1 0.38284100 0.73403300 0.73403300 1 Zn Zn10 1 0.00000000 0.64880800 0.26596700 1 Zn Zn11 1 0.00000000 0.26596700 0.64880800 1 Zn Zn12 1 0.64880800 0.26596700 0.00000000 1 Zn Zn13 1 0.35119200 0.35119200 0.61715900 1 Zn Zn14 1 0.61715900 0.35119200 0.35119200 1 Zn Zn15 1 0.73403300 0.38284100 0.73403300 1 Zn Zn16 1 0.35599400 0.35599400 0.00000000 1 Zn Zn17 1 0.00000000 0.64400600 0.64400600 1 Zn Zn18 1 0.00000000 0.35599400 0.35599400 1 Zn Zn19 1 0.35599400 0.00000000 0.35599400 1 Zn Zn20 1 0.64400600 0.00000000 0.64400600 1 Zn Zn21 1 0.64400600 0.64400600 0.00000000 1 Rh Rh22 1 0.00000000 0.34335100 0.00000000 1 Rh Rh23 1 0.34335100 0.00000000 0.00000000 1 Rh Rh24 1 0.00000000 0.00000000 0.34335100 1 Rh Rh25 1 0.65664900 0.65664900 0.65664900 1 " 13447,mp-13447,False,0.0,-0.13004559357142856,2001,"# generated using pymatgen data_Zn13Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67815933 _cell_length_b 6.67815933 _cell_length_c 5.15244908 _cell_angle_alpha 80.39565318 _cell_angle_beta 80.39565318 _cell_angle_gamma 69.40819508 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn13Rh _chemical_formula_sum 'Zn13 Rh1' _cell_volume 210.63032942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.61839100 0.22151700 0.32071100 1 Zn Zn2 1 0.77848300 0.38160900 0.67928900 1 Zn Zn3 1 0.38160900 0.77848300 0.67928900 1 Zn Zn4 1 0.22151700 0.61839100 0.32071100 1 Zn Zn5 1 0.36138300 0.99726900 0.19781600 1 Zn Zn6 1 0.00273100 0.63861700 0.80218400 1 Zn Zn7 1 0.63861700 0.00273100 0.80218400 1 Zn Zn8 1 0.99726900 0.36138300 0.19781600 1 Zn Zn9 1 0.77605800 0.77605800 0.36941800 1 Zn Zn10 1 0.22394200 0.22394200 0.63058200 1 Zn Zn11 1 0.61246600 0.61246600 0.07133100 1 Zn Zn12 1 0.38753400 0.38753400 0.92866900 1 Rh Rh13 1 0.00000000 0.00000000 0.50000000 1 " 13446,mp-13446,False,0.02211424361111103,-0.5012202666666662,2001,"# generated using pymatgen data_Co2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.72631812 _cell_length_b 5.72631812 _cell_length_c 3.40791600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000142 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2P _chemical_formula_sum 'Co6 P3' _cell_volume 96.77661996 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.60179900 0.00000000 0.50000000 1 Co Co1 1 0.39820100 0.39820100 0.50000000 1 Co Co2 1 0.00000000 0.60179900 0.50000000 1 Co Co3 1 0.00000000 0.25870600 0.00000000 1 Co Co4 1 0.74129400 0.74129400 0.00000000 1 Co Co5 1 0.25870600 0.00000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.50000000 1 P P7 1 0.66666700 0.33333300 0.00000000 1 P P8 1 0.33333300 0.66666700 0.00000000 1 " 13429,mp-13429,False,0.0,-0.6467443349999996,2001,"# generated using pymatgen data_La2CdRh2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81924800 _cell_length_b 7.81924800 _cell_length_c 3.89912500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CdRh2 _chemical_formula_sum 'La4 Cd2 Rh4' _cell_volume 238.39499515 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.83450500 0.66549500 0.50000000 1 La La1 1 0.33450500 0.83450500 0.50000000 1 La La2 1 0.66549500 0.16549500 0.50000000 1 La La3 1 0.16549500 0.33450500 0.50000000 1 Cd Cd4 1 0.00000000 0.00000000 0.00000000 1 Cd Cd5 1 0.50000000 0.50000000 0.00000000 1 Rh Rh6 1 0.86193500 0.36193500 0.00000000 1 Rh Rh7 1 0.36193500 0.13806500 0.00000000 1 Rh Rh8 1 0.63806500 0.86193500 0.00000000 1 Rh Rh9 1 0.13806500 0.63806500 0.00000000 1 " 13413,mp-13413,False,0.0,-0.23285219678571373,2001,"# generated using pymatgen data_ThCu5Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10382700 _cell_length_b 8.35653400 _cell_length_c 10.60911100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThCu5Sn _chemical_formula_sum 'Th4 Cu20 Sn4' _cell_volume 452.48180779 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.75000000 0.24968700 0.94296500 1 Th Th1 1 0.25000000 0.75031300 0.05703500 1 Th Th2 1 0.75000000 0.74968700 0.55703500 1 Th Th3 1 0.25000000 0.25031300 0.44296500 1 Cu Cu4 1 0.00167500 0.42820600 0.18691800 1 Cu Cu5 1 0.50167500 0.57179400 0.81308200 1 Cu Cu6 1 0.49832500 0.92820600 0.31308200 1 Cu Cu7 1 0.99832500 0.07179400 0.68691800 1 Cu Cu8 1 0.99832500 0.57179400 0.81308200 1 Cu Cu9 1 0.49832500 0.42820600 0.18691800 1 Cu Cu10 1 0.50167500 0.07179400 0.68691800 1 Cu Cu11 1 0.00167500 0.92820600 0.31308200 1 Cu Cu12 1 0.75000000 0.43265700 0.39441100 1 Cu Cu13 1 0.25000000 0.56734300 0.60558900 1 Cu Cu14 1 0.75000000 0.93265700 0.10558900 1 Cu Cu15 1 0.25000000 0.06734300 0.89441100 1 Cu Cu16 1 0.75000000 0.17998000 0.25517000 1 Cu Cu17 1 0.25000000 0.82002000 0.74483000 1 Cu Cu18 1 0.75000000 0.67998000 0.24483000 1 Cu Cu19 1 0.25000000 0.32002000 0.75517000 1 Cu Cu20 1 0.75000000 0.08069300 0.48171700 1 Cu Cu21 1 0.25000000 0.91930700 0.51828300 1 Cu Cu22 1 0.75000000 0.58069300 0.01828300 1 Cu Cu23 1 0.25000000 0.41930700 0.98171700 1 Sn Sn24 1 0.75000000 0.36451900 0.64126200 1 Sn Sn25 1 0.25000000 0.63548100 0.35873800 1 Sn Sn26 1 0.75000000 0.86451900 0.85873800 1 Sn Sn27 1 0.25000000 0.13548100 0.14126200 1 " 13407,mp-13407,False,0.0,-0.3530957688888889,2001,"# generated using pymatgen data_CeAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93843821 _cell_length_b 4.93843821 _cell_length_c 7.61661000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000275 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAgPb _chemical_formula_sum 'Ce2 Ag2 Pb2' _cell_volume 160.86871246 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00065700 1 Ce Ce1 1 0.00000000 0.00000000 0.50065700 1 Ag Ag2 1 0.66666700 0.33333300 0.30431500 1 Ag Ag3 1 0.33333300 0.66666700 0.80431500 1 Pb Pb4 1 0.33333300 0.66666700 0.22212800 1 Pb Pb5 1 0.66666700 0.33333300 0.72212800 1 " 13406,mp-13406,False,0.0,-0.5027471905555553,2001,"# generated using pymatgen data_LaAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95583165 _cell_length_b 4.95583165 _cell_length_c 7.92033400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999527 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAgPb _chemical_formula_sum 'La2 Ag2 Pb2' _cell_volume 168.46405017 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.01200300 1 La La1 1 0.00000000 0.00000000 0.51200300 1 Ag Ag2 1 0.66666700 0.33333300 0.31582300 1 Ag Ag3 1 0.33333300 0.66666700 0.81582300 1 Pb Pb4 1 0.33333300 0.66666700 0.22917500 1 Pb Pb5 1 0.66666700 0.33333300 0.72917500 1 " 17089,mp-17089,False,0.0,-2.834426062190476,2001,"# generated using pymatgen data_K3Eu(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74865200 _cell_length_b 7.55766200 _cell_length_c 9.68408395 _cell_angle_alpha 88.77343582 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Eu(PO4)2 _chemical_formula_sum 'K6 Eu2 P4 O16' _cell_volume 420.64187719 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.35750000 0.91139900 1 K K1 1 0.25000000 0.50658700 0.30779400 1 K K2 1 0.75000000 0.19989700 0.41490700 1 K K3 1 0.75000000 0.49341300 0.69220600 1 K K4 1 0.25000000 0.80010300 0.58509300 1 K K5 1 0.75000000 0.64250000 0.08860100 1 Eu Eu6 1 0.75000000 0.99405800 0.79007200 1 Eu Eu7 1 0.25000000 0.00594200 0.20992800 1 P P8 1 0.75000000 0.19142500 0.07185500 1 P P9 1 0.25000000 0.80857500 0.92814500 1 P P10 1 0.25000000 0.23463800 0.58803500 1 P P11 1 0.75000000 0.76536200 0.41196500 1 O O12 1 0.97212300 0.84613700 0.34195300 1 O O13 1 0.47212300 0.15386300 0.65804700 1 O O14 1 0.02787700 0.15386300 0.65804700 1 O O15 1 0.52787700 0.84613700 0.34195300 1 O O16 1 0.25000000 0.43711200 0.60390700 1 O O17 1 0.75000000 0.56288800 0.39609300 1 O O18 1 0.25000000 0.01057500 0.95344900 1 O O19 1 0.75000000 0.98942500 0.04655100 1 O O20 1 0.25000000 0.71453400 0.07341800 1 O O21 1 0.75000000 0.28546600 0.92658200 1 O O22 1 0.25000000 0.18257400 0.43300000 1 O O23 1 0.02914900 0.75530100 0.84512600 1 O O24 1 0.47085100 0.75530100 0.84512600 1 O O25 1 0.97085100 0.24469900 0.15487400 1 O O26 1 0.52914900 0.24469900 0.15487400 1 O O27 1 0.75000000 0.81742600 0.56700000 1 " 1182772,mp-1182772,False,1.6566914214204504,0.7433718795454541,2001,"# generated using pymatgen data_HgH3IO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.35069600 _cell_length_b 14.10494946 _cell_length_c 14.52747388 _cell_angle_alpha 63.92566224 _cell_angle_beta 79.29902829 _cell_angle_gamma 65.62253736 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgH3IO6 _chemical_formula_sum 'Hg1 H3 I1 O6' _cell_volume 2070.50876312 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00038700 0.99992100 0.00028000 1 H H1 1 0.57856200 0.12974600 0.67994400 1 H H2 1 0.89944700 0.31085900 0.34747100 1 H H3 1 0.18862300 0.61556900 0.78146900 1 I I4 1 0.52270200 0.52235000 0.48295100 1 O O5 1 0.78012800 0.42609800 0.73485400 1 O O6 1 0.54267200 0.88945700 0.31837700 1 O O7 1 0.50326400 0.12864300 0.66718400 1 O O8 1 0.27155000 0.57845800 0.24112400 1 O O9 1 0.87104100 0.34063100 0.27702200 1 O O10 1 0.17434400 0.66384800 0.70766400 1 " 757573,mp-757573,False,0.0,-2.0154841311590053,2001,"# generated using pymatgen data_MnVHPbO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32976200 _cell_length_b 7.76839500 _cell_length_c 9.59842500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVHPbO5 _chemical_formula_sum 'Mn4 V4 H4 Pb4 O20' _cell_volume 471.97463209 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.50000000 1 Mn Mn1 1 0.50000000 0.50000000 0.50000000 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 0.50000000 0.00000000 0.00000000 1 V V4 1 0.25000000 0.62745400 0.81857100 1 V V5 1 0.75000000 0.87254600 0.31857100 1 V V6 1 0.25000000 0.12745400 0.68142900 1 V V7 1 0.75000000 0.37254600 0.18142900 1 H H8 1 0.25000000 0.77048400 0.48064100 1 H H9 1 0.75000000 0.72951600 0.98064100 1 H H10 1 0.25000000 0.27048400 0.01935900 1 H H11 1 0.75000000 0.22951600 0.51935900 1 Pb Pb12 1 0.25000000 0.63808500 0.18287800 1 Pb Pb13 1 0.75000000 0.86191500 0.68287800 1 Pb Pb14 1 0.25000000 0.13808500 0.31712200 1 Pb Pb15 1 0.75000000 0.36191500 0.81712200 1 O O16 1 0.75000000 0.54289700 0.07047300 1 O O17 1 0.01533600 0.61592600 0.71556800 1 O O18 1 0.48466400 0.61592600 0.71556800 1 O O19 1 0.25000000 0.65628300 0.43188400 1 O O20 1 0.75000000 0.68892400 0.42910600 1 O O21 1 0.25000000 0.81107600 0.92910600 1 O O22 1 0.75000000 0.84371700 0.93188400 1 O O23 1 0.51533600 0.88407400 0.21556800 1 O O24 1 0.98466400 0.88407400 0.21556800 1 O O25 1 0.25000000 0.95710300 0.57047300 1 O O26 1 0.75000000 0.04289700 0.42952700 1 O O27 1 0.01533600 0.11592600 0.78443200 1 O O28 1 0.48466400 0.11592600 0.78443200 1 O O29 1 0.25000000 0.15628300 0.06811600 1 O O30 1 0.75000000 0.18892400 0.07089400 1 O O31 1 0.25000000 0.31107600 0.57089400 1 O O32 1 0.75000000 0.34371700 0.56811600 1 O O33 1 0.51533600 0.38407400 0.28443200 1 O O34 1 0.98466400 0.38407400 0.28443200 1 O O35 1 0.25000000 0.45710300 0.92952700 1 " 1182975,mp-1182975,False,1.8123552416666655,0.9386611033333333,2001,"# generated using pymatgen data_Al(NCl)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.69665784 _cell_length_b 9.69665784 _cell_length_c 4.07384405 _cell_angle_alpha 83.34149431 _cell_angle_beta 83.34149431 _cell_angle_gamma 62.09078063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al(NCl)4 _chemical_formula_sum 'Al2 N8 Cl8' _cell_volume 335.37791367 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.50000000 0.50000000 0.00000000 1 Al Al1 1 0.00000000 0.00000000 0.50000000 1 N N2 1 0.60423300 0.60423300 0.14935700 1 N N3 1 0.39576700 0.39576700 0.85064300 1 N N4 1 0.09602200 0.09602200 0.20882600 1 N N5 1 0.90397800 0.90397800 0.79117400 1 N N6 1 0.50000000 0.00000000 0.50000000 1 N N7 1 0.00000000 0.50000000 0.50000000 1 N N8 1 0.29964300 0.70035700 0.00000000 1 N N9 1 0.70035700 0.29964300 0.00000000 1 Cl Cl10 1 0.74440800 0.25559200 0.50000000 1 Cl Cl11 1 0.25559200 0.74440800 0.50000000 1 Cl Cl12 1 0.62527200 0.62527200 0.52673200 1 Cl Cl13 1 0.37472800 0.37472800 0.47326800 1 Cl Cl14 1 0.11558100 0.11558100 0.80349500 1 Cl Cl15 1 0.88441900 0.88441900 0.19650500 1 Cl Cl16 1 0.00000000 0.50000000 0.00000000 1 Cl Cl17 1 0.50000000 0.00000000 0.00000000 1 " 757878,mp-757878,False,0.0,-1.4593936781465515,2001,"# generated using pymatgen data_Na5Cu(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10900400 _cell_length_b 8.89518100 _cell_length_c 12.05800400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Cu(HO2)2 _chemical_formula_sum 'Na20 Cu4 H8 O16' _cell_volume 655.24033347 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.55227700 0.25000000 0.04164400 1 Na Na1 1 0.56341200 0.75000000 0.20753800 1 Na Na2 1 0.58647500 0.75000000 0.72915200 1 Na Na3 1 0.74097900 0.00577200 0.36067400 1 Na Na4 1 0.74097900 0.49422800 0.36067400 1 Na Na5 1 0.75902100 0.50577200 0.86067400 1 Na Na6 1 0.75902100 0.99422800 0.86067400 1 Na Na7 1 0.91352500 0.25000000 0.22915200 1 Na Na8 1 0.93658800 0.25000000 0.70753800 1 Na Na9 1 0.94772300 0.75000000 0.54164400 1 Na Na10 1 0.05227700 0.25000000 0.45835600 1 Na Na11 1 0.06341200 0.75000000 0.29246200 1 Na Na12 1 0.08647500 0.75000000 0.77084800 1 Na Na13 1 0.24097900 0.00577200 0.13932600 1 Na Na14 1 0.24097900 0.49422800 0.13932600 1 Na Na15 1 0.25902100 0.50577200 0.63932600 1 Na Na16 1 0.25902100 0.99422800 0.63932600 1 Na Na17 1 0.41352500 0.25000000 0.27084800 1 Na Na18 1 0.43658800 0.25000000 0.79246200 1 Na Na19 1 0.44772300 0.75000000 0.95835600 1 Cu Cu20 1 0.50254900 0.25000000 0.52414200 1 Cu Cu21 1 0.99745100 0.75000000 0.02414200 1 Cu Cu22 1 0.00254900 0.25000000 0.97585800 1 Cu Cu23 1 0.49745100 0.75000000 0.47585800 1 H H24 1 0.72690500 0.00559300 0.12350000 1 H H25 1 0.72690500 0.49440700 0.12350000 1 H H26 1 0.77309500 0.50559300 0.62350000 1 H H27 1 0.77309500 0.99440700 0.62350000 1 H H28 1 0.22690500 0.00559300 0.37650000 1 H H29 1 0.22690500 0.49440700 0.37650000 1 H H30 1 0.27309500 0.50559300 0.87650000 1 H H31 1 0.27309500 0.99440700 0.87650000 1 O O32 1 0.62146500 0.04909600 0.17565500 1 O O33 1 0.62146500 0.45090400 0.17565500 1 O O34 1 0.69427900 0.25000000 0.41109400 1 O O35 1 0.72866100 0.75000000 0.37874400 1 O O36 1 0.77133900 0.25000000 0.87874400 1 O O37 1 0.80572100 0.75000000 0.91109400 1 O O38 1 0.87853500 0.54909600 0.67565500 1 O O39 1 0.87853500 0.95090400 0.67565500 1 O O40 1 0.12146500 0.45090400 0.32434500 1 O O41 1 0.12146500 0.04909600 0.32434500 1 O O42 1 0.19427900 0.25000000 0.08890600 1 O O43 1 0.22866100 0.75000000 0.12125600 1 O O44 1 0.27133900 0.25000000 0.62125600 1 O O45 1 0.30572100 0.75000000 0.58890600 1 O O46 1 0.37853500 0.54909600 0.82434500 1 O O47 1 0.37853500 0.95090400 0.82434500 1 " 10572,mp-10572,False,0.0,-0.8136584662212645,2001,"# generated using pymatgen data_NaPN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99877372 _cell_length_b 4.99877372 _cell_length_c 4.99877372 _cell_angle_alpha 120.05255935 _cell_angle_beta 120.05255935 _cell_angle_gamma 89.90898861 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPN2 _chemical_formula_sum 'Na2 P2 N4' _cell_volume 88.25304273 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.00000000 1 Na Na1 1 0.25000000 0.75000000 0.50000000 1 P P2 1 0.75000000 0.25000000 0.50000000 1 P P3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.87500000 0.00094700 0.62594700 1 N N5 1 0.99905300 0.62500000 0.87405300 1 N N6 1 0.37500000 0.24905300 0.37405300 1 N N7 1 0.75094700 0.12500000 0.12594700 1 " 1188702,mp-1188702,False,1.178121391336207,1.178121391336207,2001,"# generated using pymatgen data_Na3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94968900 _cell_length_b 9.34181500 _cell_length_c 9.34181500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Os _chemical_formula_sum 'Na12 Os4' _cell_volume 431.95692128 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.96656900 0.70251500 1 Na Na1 1 0.50000000 0.03343100 0.29748500 1 Na Na2 1 0.00000000 0.53343100 0.20251500 1 Na Na3 1 0.00000000 0.46656900 0.79748500 1 Na Na4 1 0.50000000 0.70251500 0.96656900 1 Na Na5 1 0.50000000 0.29748500 0.03343100 1 Na Na6 1 0.00000000 0.20251500 0.53343100 1 Na Na7 1 0.00000000 0.79748500 0.46656900 1 Na Na8 1 0.50000000 0.37663000 0.37663000 1 Na Na9 1 0.50000000 0.62337000 0.62337000 1 Na Na10 1 0.00000000 0.12337000 0.87663000 1 Na Na11 1 0.00000000 0.87663000 0.12337000 1 Os Os12 1 0.50000000 0.29405800 0.70594200 1 Os Os13 1 0.50000000 0.70594200 0.29405800 1 Os Os14 1 0.00000000 0.20594200 0.20594200 1 Os Os15 1 0.00000000 0.79405800 0.79405800 1 " 637235,mp-637235,False,0.12018121236110879,-0.26748125966666575,2001,"# generated using pymatgen data_KC2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.27757100 _cell_length_b 3.90294200 _cell_length_c 6.91343705 _cell_angle_alpha 80.56512616 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KC2N3 _chemical_formula_sum 'K4 C8 N12' _cell_volume 433.27209725 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.90398400 0.34298500 0.32511600 1 K K1 1 0.59601600 0.34298500 0.82511600 1 K K2 1 0.40398400 0.65701500 0.17488400 1 K K3 1 0.09601600 0.65701500 0.67488400 1 C C4 1 0.78489200 0.87092600 0.95824900 1 C C5 1 0.21510800 0.12907400 0.04175100 1 C C6 1 0.41301200 0.95135200 0.65563300 1 C C7 1 0.91301200 0.04864800 0.84436700 1 C C8 1 0.28489200 0.12907400 0.54175100 1 C C9 1 0.08698800 0.95135200 0.15563300 1 C C10 1 0.58698800 0.04864800 0.34436700 1 C C11 1 0.71510800 0.87092600 0.45824900 1 N N12 1 0.46341700 0.84769800 0.77407400 1 N N13 1 0.28531200 0.19545700 0.05464900 1 N N14 1 0.13761700 0.06392700 0.01326000 1 N N15 1 0.96341700 0.15230200 0.72592600 1 N N16 1 0.71468800 0.80454300 0.94535100 1 N N17 1 0.21468800 0.19545700 0.55464900 1 N N18 1 0.78531200 0.80454300 0.44535100 1 N N19 1 0.03658300 0.84769800 0.27407400 1 N N20 1 0.86238300 0.93607300 0.98674000 1 N N21 1 0.63761700 0.93607300 0.48674000 1 N N22 1 0.36238300 0.06392700 0.51326000 1 N N23 1 0.53658300 0.15230200 0.22592600 1 " 628664,mp-628664,False,0.0,-1.0413094954166666,2001,"# generated using pymatgen data_Ce2P3Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16452200 _cell_length_b 7.65491700 _cell_length_c 16.05135400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2P3Au _chemical_formula_sum 'Ce8 P12 Au4' _cell_volume 511.70224185 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.23948800 0.47539000 1 Ce Ce1 1 0.75000000 0.90143900 0.79532300 1 Ce Ce2 1 0.75000000 0.26051200 0.97539000 1 Ce Ce3 1 0.75000000 0.40143900 0.70467700 1 Ce Ce4 1 0.25000000 0.59856100 0.29532300 1 Ce Ce5 1 0.25000000 0.09856100 0.20467700 1 Ce Ce6 1 0.75000000 0.76051200 0.52461000 1 Ce Ce7 1 0.25000000 0.73948800 0.02461000 1 P P8 1 0.25000000 0.38224400 0.08761200 1 P P9 1 0.25000000 0.70188000 0.70229200 1 P P10 1 0.75000000 0.11775600 0.58761200 1 P P11 1 0.75000000 0.29812000 0.29770800 1 P P12 1 0.75000000 0.79812000 0.20229200 1 P P13 1 0.25000000 0.88224400 0.41238800 1 P P14 1 0.25000000 0.53057900 0.59221000 1 P P15 1 0.75000000 0.61775600 0.91238800 1 P P16 1 0.75000000 0.96942100 0.09221000 1 P P17 1 0.25000000 0.20188000 0.79770800 1 P P18 1 0.75000000 0.46942100 0.40779000 1 P P19 1 0.25000000 0.03057900 0.90779000 1 Au Au20 1 0.25000000 0.01026400 0.64950900 1 Au Au21 1 0.75000000 0.98973600 0.35049100 1 Au Au22 1 0.25000000 0.51026400 0.85049100 1 Au Au23 1 0.75000000 0.48973600 0.14950900 1 " 628647,mp-628647,False,0.0,-0.6863561434259258,2001,"# generated using pymatgen data_TlHg3As2Cl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34057200 _cell_length_b 12.58200500 _cell_length_c 12.65443500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlHg3As2Cl3 _chemical_formula_sum 'Tl4 Hg12 As8 Cl12' _cell_volume 1009.53423535 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.98266800 0.75000000 0.25237800 1 Tl Tl1 1 0.01733200 0.75000000 0.75237800 1 Tl Tl2 1 0.01733200 0.25000000 0.74762200 1 Tl Tl3 1 0.98266800 0.25000000 0.24762200 1 Hg Hg4 1 0.54234100 0.00000000 0.25000000 1 Hg Hg5 1 0.44993100 0.25000000 0.97972500 1 Hg Hg6 1 0.45765900 0.50000000 0.75000000 1 Hg Hg7 1 0.44993100 0.75000000 0.52027500 1 Hg Hg8 1 0.00000000 0.50000000 0.00000000 1 Hg Hg9 1 0.45765900 0.00000000 0.75000000 1 Hg Hg10 1 0.54234100 0.50000000 0.25000000 1 Hg Hg11 1 0.00000000 0.50000000 0.50000000 1 Hg Hg12 1 0.55006900 0.75000000 0.02027500 1 Hg Hg13 1 0.00000000 0.00000000 0.50000000 1 Hg Hg14 1 0.00000000 0.00000000 0.00000000 1 Hg Hg15 1 0.55006900 0.25000000 0.47972500 1 As As16 1 0.37890400 0.05058400 0.94422100 1 As As17 1 0.62109600 0.44941600 0.44422100 1 As As18 1 0.37890400 0.94941600 0.55577900 1 As As19 1 0.37890400 0.55058400 0.55577900 1 As As20 1 0.62109600 0.55058400 0.05577900 1 As As21 1 0.37890400 0.44941600 0.94422100 1 As As22 1 0.62109600 0.94941600 0.05577900 1 As As23 1 0.62109600 0.05058400 0.44422100 1 Cl Cl24 1 0.89616300 0.25000000 0.99687000 1 Cl Cl25 1 0.54711400 0.25000000 0.70445800 1 Cl Cl26 1 0.09751200 0.50000000 0.25000000 1 Cl Cl27 1 0.90248800 0.00000000 0.75000000 1 Cl Cl28 1 0.90248800 0.50000000 0.75000000 1 Cl Cl29 1 0.09751200 0.00000000 0.25000000 1 Cl Cl30 1 0.54711400 0.75000000 0.79554200 1 Cl Cl31 1 0.10383700 0.25000000 0.49687000 1 Cl Cl32 1 0.45288600 0.75000000 0.29554200 1 Cl Cl33 1 0.10383700 0.75000000 0.00313000 1 Cl Cl34 1 0.89616300 0.75000000 0.50313000 1 Cl Cl35 1 0.45288600 0.25000000 0.20445800 1 " 628637,mp-628637,False,0.0,-1.1927066098125,2001,"# generated using pymatgen data_Cu3BiSe2BrO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44740500 _cell_length_b 7.36530800 _cell_length_c 9.78638100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3BiSe2BrO8 _chemical_formula_sum 'Cu6 Bi2 Se4 Br2 O16' _cell_volume 464.72708440 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.75000000 0.00000000 0.75000000 1 Cu Cu1 1 0.75000000 0.00000000 0.25000000 1 Cu Cu2 1 0.25000000 0.00000000 0.25000000 1 Cu Cu3 1 0.50000000 0.79320400 0.50000000 1 Cu Cu4 1 0.00000000 0.20679600 0.00000000 1 Cu Cu5 1 0.25000000 0.00000000 0.75000000 1 Bi Bi6 1 0.00000000 0.75510100 0.00000000 1 Bi Bi7 1 0.50000000 0.24489900 0.50000000 1 Se Se8 1 0.50000000 0.61101900 0.19308000 1 Se Se9 1 0.00000000 0.38898100 0.69308000 1 Se Se10 1 0.50000000 0.61101900 0.80692000 1 Se Se11 1 0.00000000 0.38898100 0.30692000 1 Br Br12 1 0.00000000 0.84150800 0.50000000 1 Br Br13 1 0.50000000 0.15849200 0.00000000 1 O O14 1 0.00000000 0.01000800 0.86397000 1 O O15 1 0.50000000 0.98999200 0.36397000 1 O O16 1 0.00000000 0.41137400 0.86731500 1 O O17 1 0.28879000 0.75583200 0.16562800 1 O O18 1 0.21121000 0.24416800 0.66562800 1 O O19 1 0.50000000 0.58862600 0.36731500 1 O O20 1 0.78879000 0.24416800 0.33437200 1 O O21 1 0.78879000 0.24416800 0.66562800 1 O O22 1 0.00000000 0.41137400 0.13268500 1 O O23 1 0.50000000 0.58862600 0.63268500 1 O O24 1 0.71121000 0.75583200 0.83437200 1 O O25 1 0.21121000 0.24416800 0.33437200 1 O O26 1 0.50000000 0.98999200 0.63603000 1 O O27 1 0.00000000 0.01000800 0.13603000 1 O O28 1 0.71121000 0.75583200 0.16562800 1 O O29 1 0.28879000 0.75583200 0.83437200 1 " 628633,mp-628633,False,0.33725601669859895,0.08449010328125084,2001,"# generated using pymatgen data_Se2SN2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28275300 _cell_length_b 8.85177600 _cell_length_c 15.51892400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Se2SN2Cl _chemical_formula_sum 'Se16 S8 N16 Cl8' _cell_volume 1137.80210271 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.82053100 0.96433900 0.07811700 1 Se Se1 1 0.32053100 0.03566100 0.42188300 1 Se Se2 1 0.05405300 0.29932100 0.54526100 1 Se Se3 1 0.55405300 0.20067900 0.54526100 1 Se Se4 1 0.05405300 0.79932100 0.95473900 1 Se Se5 1 0.94594700 0.20067900 0.04526100 1 Se Se6 1 0.94594700 0.70067900 0.45473900 1 Se Se7 1 0.55405300 0.70067900 0.95473900 1 Se Se8 1 0.17946900 0.03566100 0.92188300 1 Se Se9 1 0.44594700 0.29932100 0.04526100 1 Se Se10 1 0.67946900 0.96433900 0.57811700 1 Se Se11 1 0.44594700 0.79932100 0.45473900 1 Se Se12 1 0.17946900 0.53566100 0.57811700 1 Se Se13 1 0.82053100 0.46433900 0.42188300 1 Se Se14 1 0.67946900 0.46433900 0.92188300 1 Se Se15 1 0.32053100 0.53566100 0.07811700 1 S S16 1 0.51301000 0.40975900 0.21913900 1 S S17 1 0.51301000 0.90975900 0.28086100 1 S S18 1 0.98699000 0.90975900 0.78086100 1 S S19 1 0.48699000 0.09024100 0.71913900 1 S S20 1 0.48699000 0.59024100 0.78086100 1 S S21 1 0.01301000 0.59024100 0.28086100 1 S S22 1 0.01301000 0.09024100 0.21913900 1 S S23 1 0.98699000 0.40975900 0.71913900 1 N N24 1 0.54025600 0.28109900 0.15115400 1 N N25 1 0.10101600 0.04038000 0.81215800 1 N N26 1 0.95974400 0.28109900 0.65115400 1 N N27 1 0.39898400 0.54038000 0.18784200 1 N N28 1 0.60101600 0.95962000 0.68784200 1 N N29 1 0.89898400 0.95962000 0.18784200 1 N N30 1 0.95974400 0.78109900 0.84884600 1 N N31 1 0.54025600 0.78109900 0.34884600 1 N N32 1 0.39898400 0.04038000 0.31215800 1 N N33 1 0.60101600 0.45962000 0.81215800 1 N N34 1 0.04025600 0.21890100 0.15115400 1 N N35 1 0.10101600 0.54038000 0.68784200 1 N N36 1 0.45974400 0.71890100 0.84884600 1 N N37 1 0.89898400 0.45962000 0.31215800 1 N N38 1 0.04025600 0.71890100 0.34884600 1 N N39 1 0.45974400 0.21890100 0.65115400 1 Cl Cl40 1 0.28098700 0.90422000 0.08448300 1 Cl Cl41 1 0.28098700 0.40422000 0.41551700 1 Cl Cl42 1 0.78098700 0.59578000 0.08448300 1 Cl Cl43 1 0.71901300 0.59578000 0.58448300 1 Cl Cl44 1 0.21901300 0.90422000 0.58448300 1 Cl Cl45 1 0.21901300 0.40422000 0.91551700 1 Cl Cl46 1 0.78098700 0.09578000 0.41551700 1 Cl Cl47 1 0.71901300 0.09578000 0.91551700 1 " 628614,mp-628614,False,0.0,-0.862902832916666,2001,"# generated using pymatgen data_Ce2Si7Rh15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.93073000 _cell_length_b 8.93073000 _cell_length_c 8.93073000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2Si7Rh15 _chemical_formula_sum 'Ce4 Si14 Rh30' _cell_volume 712.29661261 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.00000000 0.00000000 1 Ce Ce1 1 0.50000000 0.50000000 0.50000000 1 Ce Ce2 1 0.00000000 0.00000000 0.50000000 1 Ce Ce3 1 0.00000000 0.50000000 0.00000000 1 Si Si4 1 0.21235500 0.78764500 0.78764500 1 Si Si5 1 0.50000000 0.50000000 0.86468000 1 Si Si6 1 0.21235500 0.78764500 0.21235500 1 Si Si7 1 0.78764500 0.21235500 0.78764500 1 Si Si8 1 0.78764500 0.78764500 0.21235500 1 Si Si9 1 0.13532000 0.50000000 0.50000000 1 Si Si10 1 0.50000000 0.86468000 0.50000000 1 Si Si11 1 0.50000000 0.13532000 0.50000000 1 Si Si12 1 0.50000000 0.50000000 0.13532000 1 Si Si13 1 0.21235500 0.21235500 0.21235500 1 Si Si14 1 0.86468000 0.50000000 0.50000000 1 Si Si15 1 0.78764500 0.21235500 0.21235500 1 Si Si16 1 0.21235500 0.21235500 0.78764500 1 Si Si17 1 0.78764500 0.78764500 0.78764500 1 Rh Rh18 1 0.50000000 0.26209700 0.26209700 1 Rh Rh19 1 0.00000000 0.00000000 0.22718100 1 Rh Rh20 1 0.32323700 0.00000000 0.67676300 1 Rh Rh21 1 0.73790300 0.50000000 0.26209700 1 Rh Rh22 1 0.67676300 0.32323700 0.00000000 1 Rh Rh23 1 0.77281900 0.00000000 0.00000000 1 Rh Rh24 1 0.32323700 0.00000000 0.32323700 1 Rh Rh25 1 0.00000000 0.00000000 0.77281900 1 Rh Rh26 1 0.73790300 0.26209700 0.50000000 1 Rh Rh27 1 0.67676300 0.00000000 0.32323700 1 Rh Rh28 1 0.22718100 0.00000000 0.00000000 1 Rh Rh29 1 0.00000000 0.32323700 0.32323700 1 Rh Rh30 1 0.73790300 0.50000000 0.73790300 1 Rh Rh31 1 0.00000000 0.67676300 0.32323700 1 Rh Rh32 1 0.26209700 0.50000000 0.73790300 1 Rh Rh33 1 0.00000000 0.67676300 0.67676300 1 Rh Rh34 1 0.73790300 0.73790300 0.50000000 1 Rh Rh35 1 0.00000000 0.32323700 0.67676300 1 Rh Rh36 1 0.50000000 0.73790300 0.73790300 1 Rh Rh37 1 0.32323700 0.32323700 0.00000000 1 Rh Rh38 1 0.50000000 0.26209700 0.73790300 1 Rh Rh39 1 0.32323700 0.67676300 0.00000000 1 Rh Rh40 1 0.00000000 0.22718100 0.00000000 1 Rh Rh41 1 0.67676300 0.00000000 0.67676300 1 Rh Rh42 1 0.26209700 0.26209700 0.50000000 1 Rh Rh43 1 0.26209700 0.73790300 0.50000000 1 Rh Rh44 1 0.50000000 0.73790300 0.26209700 1 Rh Rh45 1 0.26209700 0.50000000 0.26209700 1 Rh Rh46 1 0.00000000 0.77281900 0.00000000 1 Rh Rh47 1 0.67676300 0.67676300 0.00000000 1 " 24683,mp-24683,False,0.0,-2.3758551099404763,2001,"# generated using pymatgen data_RbZn2P2HO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32866700 _cell_length_b 8.98167845 _cell_length_c 9.88787007 _cell_angle_alpha 75.27853477 _cell_angle_beta 77.57476007 _cell_angle_gamma 73.55920744 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbZn2P2HO8 _chemical_formula_sum 'Rb2 Zn4 P4 H2 O16' _cell_volume 433.72236505 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.70851300 0.70486800 0.82288900 1 Rb Rb1 1 0.29148700 0.29513200 0.17711100 1 Zn Zn2 1 0.80905700 0.88794300 0.38857300 1 Zn Zn3 1 0.19094300 0.11205700 0.61142700 1 Zn Zn4 1 0.61071900 0.61694200 0.27294500 1 Zn Zn5 1 0.38928100 0.38305800 0.72705500 1 P P6 1 0.10527500 0.75384500 0.11250700 1 P P7 1 0.89472500 0.24615500 0.88749300 1 P P8 1 0.66927800 0.24376600 0.44991600 1 P P9 1 0.33072200 0.75623400 0.55008400 1 H H10 1 0.05958900 0.92450600 0.90239300 1 H H11 1 0.94041100 0.07549400 0.09760700 1 O O12 1 0.96765800 0.89826300 0.18395900 1 O O13 1 0.03234200 0.10173700 0.81604100 1 O O14 1 0.06680700 0.80880600 0.94981900 1 O O15 1 0.93319300 0.19119400 0.05018100 1 O O16 1 0.64394300 0.11115700 0.38360500 1 O O17 1 0.35605700 0.88884300 0.61639500 1 O O18 1 0.95222000 0.22496100 0.47605800 1 O O19 1 0.04778000 0.77503900 0.52394200 1 O O20 1 0.59493700 0.29852800 0.88538600 1 O O21 1 0.40506300 0.70147200 0.11461400 1 O O22 1 0.42596400 0.59745100 0.65009800 1 O O23 1 0.57403600 0.40254900 0.34990200 1 O O24 1 0.46986300 0.23421300 0.59561700 1 O O25 1 0.53013700 0.76578700 0.40438300 1 O O26 1 0.02459800 0.38597700 0.82493800 1 O O27 1 0.97540200 0.61402300 0.17506200 1 " 17487,mp-17487,False,0.0,-2.8892810559359607,2001,"# generated using pymatgen data_NaErGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31325600 _cell_length_b 6.45840300 _cell_length_c 11.43935900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaErGeO4 _chemical_formula_sum 'Na4 Er4 Ge4 O16' _cell_volume 392.54330272 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Na Na3 1 0.00000000 0.50000000 0.50000000 1 Er Er4 1 0.00532700 0.75000000 0.77709900 1 Er Er5 1 0.50532700 0.25000000 0.72290100 1 Er Er6 1 0.99467300 0.25000000 0.22290100 1 Er Er7 1 0.49467300 0.75000000 0.27709900 1 Ge Ge8 1 0.05260200 0.75000000 0.09809400 1 Ge Ge9 1 0.55260200 0.25000000 0.40190600 1 Ge Ge10 1 0.94739800 0.25000000 0.90190600 1 Ge Ge11 1 0.44739800 0.75000000 0.59809400 1 O O12 1 0.79220100 0.04135100 0.82452400 1 O O13 1 0.29220100 0.95864900 0.67547600 1 O O14 1 0.20779900 0.54135100 0.17547600 1 O O15 1 0.70779900 0.45864900 0.32452400 1 O O16 1 0.20779900 0.95864900 0.17547600 1 O O17 1 0.70779900 0.04135100 0.32452400 1 O O18 1 0.79220100 0.45864900 0.82452400 1 O O19 1 0.29220100 0.54135100 0.67547600 1 O O20 1 0.17066700 0.75000000 0.95402000 1 O O21 1 0.67066700 0.25000000 0.54598000 1 O O22 1 0.82933300 0.25000000 0.04598000 1 O O23 1 0.32933300 0.75000000 0.45402000 1 O O24 1 0.77465000 0.75000000 0.61184600 1 O O25 1 0.27465000 0.25000000 0.88815400 1 O O26 1 0.22535000 0.25000000 0.38815400 1 O O27 1 0.72535000 0.75000000 0.11184600 1 " 624668,mp-624668,False,0.0004489177777706743,-0.8488328566666669,2001,"# generated using pymatgen data_BaSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48380600 _cell_length_b 5.23917200 _cell_length_c 9.52723854 _cell_angle_alpha 78.35408861 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSb2 _chemical_formula_sum 'Ba2 Sb4' _cell_volume 219.20110181 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.58086900 0.28554800 1 Ba Ba1 1 0.75000000 0.41913100 0.71445200 1 Sb Sb2 1 0.25000000 0.96036900 0.60428900 1 Sb Sb3 1 0.75000000 0.03963100 0.39571100 1 Sb Sb4 1 0.25000000 0.16853900 0.02240600 1 Sb Sb5 1 0.75000000 0.83146100 0.97759400 1 " 31017,mp-31017,False,0.006411991818190188,-1.5700173339393937,2001,"# generated using pymatgen data_Ce4B2N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32165616 _cell_length_b 6.32165616 _cell_length_c 8.91975088 _cell_angle_alpha 52.41762118 _cell_angle_beta 52.41762118 _cell_angle_gamma 32.58087978 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4B2N5 _chemical_formula_sum 'Ce4 B2 N5' _cell_volume 148.21993415 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.07466400 0.07466400 0.65215600 1 Ce Ce1 1 0.92533600 0.92533600 0.34784400 1 Ce Ce2 1 0.68739500 0.68739500 0.88724100 1 Ce Ce3 1 0.31260500 0.31260500 0.11275900 1 B B4 1 0.41113900 0.41113900 0.60954900 1 B B5 1 0.58886100 0.58886100 0.39045100 1 N N6 1 0.29159600 0.29159600 0.60331600 1 N N7 1 0.70840400 0.70840400 0.39668400 1 N N8 1 0.00000000 0.00000000 0.00000000 1 N N9 1 0.37964600 0.37964600 0.80118300 1 N N10 1 0.62035400 0.62035400 0.19881700 1 " 17542,mp-17542,False,0.0,-2.151274532407407,2001,"# generated using pymatgen data_TlMoPO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.25189060 _cell_length_b 9.73211443 _cell_length_c 8.47710965 _cell_angle_alpha 68.12580465 _cell_angle_beta 61.75764104 _cell_angle_gamma 50.11655431 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlMoPO6 _chemical_formula_sum 'Tl4 Mo4 P4 O24' _cell_volume 568.75132866 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.66704600 0.08295400 0.08295400 1 Tl Tl1 1 0.08295400 0.66704600 0.66704600 1 Tl Tl2 1 0.33295400 0.91704600 0.91704600 1 Tl Tl3 1 0.91704600 0.33295400 0.33295400 1 Mo Mo4 1 0.15735800 0.59264200 0.15735800 1 Mo Mo5 1 0.59264200 0.15735800 0.59264200 1 Mo Mo6 1 0.84264200 0.40735800 0.84264200 1 Mo Mo7 1 0.40735800 0.84264200 0.40735800 1 P P8 1 0.50675000 0.50675000 0.24325000 1 P P9 1 0.24325000 0.24325000 0.50675000 1 P P10 1 0.49325000 0.49325000 0.75675000 1 P P11 1 0.75675000 0.75675000 0.49325000 1 O O12 1 0.30699200 0.60234300 0.27581800 1 O O13 1 0.31484600 0.27581800 0.60234300 1 O O14 1 0.27581800 0.31484600 0.30699200 1 O O15 1 0.60234300 0.30699200 0.31484600 1 O O16 1 0.69300800 0.39765700 0.72418200 1 O O17 1 0.68515400 0.72418200 0.39765700 1 O O18 1 0.72418200 0.68515400 0.69300800 1 O O19 1 0.39765700 0.69300800 0.68515400 1 O O20 1 0.96487100 0.66855800 0.39798700 1 O O21 1 0.46858400 0.39798700 0.66855800 1 O O22 1 0.39798700 0.46858400 0.96487100 1 O O23 1 0.66855800 0.96487100 0.46858400 1 O O24 1 0.19238400 0.90963500 0.45105200 1 O O25 1 0.94692900 0.45105200 0.90963500 1 O O26 1 0.45105200 0.94692900 0.19238400 1 O O27 1 0.90963500 0.19238400 0.94692900 1 O O28 1 0.80761600 0.09036500 0.54894800 1 O O29 1 0.05307100 0.54894800 0.09036500 1 O O30 1 0.54894800 0.05307100 0.80761600 1 O O31 1 0.09036500 0.80761600 0.05307100 1 O O32 1 0.33144200 0.03512900 0.53141600 1 O O33 1 0.60201300 0.53141600 0.03512900 1 O O34 1 0.53141600 0.60201300 0.33144200 1 O O35 1 0.03512900 0.33144200 0.60201300 1 " 17551,mp-17551,False,0.0,-2.746332475530302,2001,"# generated using pymatgen data_SrNiP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33559200 _cell_length_b 5.33077200 _cell_length_c 12.79510326 _cell_angle_alpha 89.87335463 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrNiP2O7 _chemical_formula_sum 'Sr4 Ni4 P8 O28' _cell_volume 568.55082122 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.15865100 0.21473200 0.78162500 1 Sr Sr1 1 0.65865100 0.28526800 0.71837500 1 Sr Sr2 1 0.84134900 0.78526800 0.21837500 1 Sr Sr3 1 0.34134900 0.71473200 0.28162500 1 Ni Ni4 1 0.35106900 0.68698500 0.61254100 1 Ni Ni5 1 0.85106900 0.81301500 0.88745900 1 Ni Ni6 1 0.64893100 0.31301500 0.38745900 1 Ni Ni7 1 0.14893100 0.18698500 0.11254100 1 P P8 1 0.30357100 0.19164100 0.48245700 1 P P9 1 0.80357100 0.30835900 0.01754300 1 P P10 1 0.69642900 0.80835900 0.51754300 1 P P11 1 0.19642900 0.69164100 0.98245700 1 P P12 1 0.96296000 0.74708100 0.66423400 1 P P13 1 0.46296000 0.75291900 0.83576600 1 P P14 1 0.03704000 0.25291900 0.33576600 1 P P15 1 0.53704000 0.24708100 0.16423400 1 O O16 1 0.31720500 0.30978800 0.59154500 1 O O17 1 0.81720500 0.19021200 0.90845500 1 O O18 1 0.68279500 0.69021200 0.40845500 1 O O19 1 0.18279500 0.80978800 0.09154500 1 O O20 1 0.16602200 0.40718600 0.97905300 1 O O21 1 0.66602200 0.09281400 0.52094700 1 O O22 1 0.83397800 0.59281400 0.02094700 1 O O23 1 0.33397800 0.90718600 0.47905300 1 O O24 1 0.43863800 0.01830900 0.79451600 1 O O25 1 0.93863800 0.48169100 0.70548400 1 O O26 1 0.56136200 0.98169100 0.20548400 1 O O27 1 0.06136200 0.51830900 0.29451600 1 O O28 1 0.38346300 0.73667100 0.95073800 1 O O29 1 0.88346300 0.76332900 0.54926200 1 O O30 1 0.61653700 0.26332900 0.04926200 1 O O31 1 0.11653700 0.23667100 0.45073800 1 O O32 1 0.36174700 0.32513300 0.15198800 1 O O33 1 0.86174700 0.17486700 0.34801200 1 O O34 1 0.63825300 0.67486700 0.84801200 1 O O35 1 0.13825300 0.82513300 0.65198800 1 O O36 1 0.40393200 0.33137700 0.39935900 1 O O37 1 0.90393200 0.16862300 0.10064100 1 O O38 1 0.59606800 0.66862300 0.60064100 1 O O39 1 0.09606800 0.83137700 0.89935900 1 O O40 1 0.12200800 0.05641100 0.26611000 1 O O41 1 0.62200800 0.44358900 0.23389000 1 O O42 1 0.87799200 0.94358900 0.73389000 1 O O43 1 0.37799200 0.55641100 0.76611000 1 " 17617,mp-17617,False,0.00010004270833441353,-3.190750401638889,2001,"# generated using pymatgen data_K2Ti(Si2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37116576 _cell_length_b 7.37116576 _cell_length_c 15.37372768 _cell_angle_alpha 75.89779911 _cell_angle_beta 75.89779911 _cell_angle_gamma 60.16221883 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ti(Si2O5)3 _chemical_formula_sum 'K4 Ti2 Si12 O30' _cell_volume 695.26822779 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.82935200 0.68045200 0.52460200 1 K K1 1 0.68045200 0.82935200 0.02460200 1 K K2 1 0.46142500 0.11871300 0.70644400 1 K K3 1 0.11871300 0.46142500 0.20644400 1 Ti Ti4 1 0.29929200 0.79162900 0.63300600 1 Ti Ti5 1 0.79162900 0.29929200 0.13300600 1 Si Si6 1 0.50381500 0.45691000 0.47347500 1 Si Si7 1 0.45691000 0.50381500 0.97347500 1 Si Si8 1 0.59781500 0.02775000 0.28793700 1 Si Si9 1 0.02775000 0.59781500 0.78793700 1 Si Si10 1 0.30899900 0.18877700 0.47617400 1 Si Si11 1 0.18877700 0.30899900 0.97617400 1 Si Si12 1 0.49791200 0.67383700 0.26969600 1 Si Si13 1 0.67383700 0.49791200 0.76969600 1 Si Si14 1 0.08986600 0.96261100 0.98697000 1 Si Si15 1 0.96261100 0.08986600 0.48697000 1 Si Si16 1 0.02690000 0.93743700 0.29827500 1 Si Si17 1 0.93743700 0.02690000 0.79827500 1 O O18 1 0.01182700 0.38285000 0.06302400 1 O O19 1 0.38285000 0.01182700 0.56302400 1 O O20 1 0.66280700 0.56419000 0.18547800 1 O O21 1 0.56419000 0.66280700 0.68547800 1 O O22 1 0.97618600 0.15330800 0.22950200 1 O O23 1 0.15330800 0.97618600 0.72950200 1 O O24 1 0.62477900 0.45970400 0.03498000 1 O O25 1 0.45970400 0.62477900 0.53498000 1 O O26 1 0.70436100 0.22783100 0.50423500 1 O O27 1 0.22783100 0.70436100 0.00423500 1 O O28 1 0.57922500 0.22177900 0.20812800 1 O O29 1 0.22177900 0.57922500 0.70812800 1 O O30 1 0.84555800 0.86041200 0.30476800 1 O O31 1 0.86041200 0.84555800 0.80476800 1 O O32 1 0.29925200 0.41050300 0.48804000 1 O O33 1 0.41050300 0.29925200 0.98804000 1 O O34 1 0.46983200 0.11329800 0.38388900 1 O O35 1 0.11329800 0.46983200 0.88388900 1 O O36 1 0.92399500 0.04062600 0.07648600 1 O O37 1 0.04062600 0.92399500 0.57648600 1 O O38 1 0.73183000 0.25127600 0.76742900 1 O O39 1 0.25127600 0.73183000 0.26742900 1 O O40 1 0.52906000 0.56888700 0.86637500 1 O O41 1 0.56888700 0.52906000 0.36637500 1 O O42 1 0.95951100 0.02924800 0.90192900 1 O O43 1 0.02924800 0.95951100 0.40192900 1 O O44 1 0.06636400 0.25499600 0.46153200 1 O O45 1 0.25499600 0.06636400 0.96153200 1 O O46 1 0.90223600 0.49217400 0.76312300 1 O O47 1 0.49217400 0.90223600 0.26312300 1 " 867362,mp-867362,False,0.011693003277778224,-0.22784577926666677,2001,"# generated using pymatgen data_K2SrIn7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62286517 _cell_length_b 6.62286517 _cell_length_c 20.11289300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.42602158 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SrIn7 _chemical_formula_sum 'K4 Sr2 In14' _cell_volume 630.02641448 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.83868500 0.16131500 0.94841700 1 K K1 1 0.16131500 0.83868500 0.44841700 1 K K2 1 0.16131500 0.83868500 0.05158300 1 K K3 1 0.83868500 0.16131500 0.55158300 1 Sr Sr4 1 0.34163700 0.65836300 0.25000000 1 Sr Sr5 1 0.65836300 0.34163700 0.75000000 1 In In6 1 0.12214500 0.87785500 0.86979300 1 In In7 1 0.87785500 0.12214500 0.36979300 1 In In8 1 0.87785500 0.12214500 0.13020700 1 In In9 1 0.12214500 0.87785500 0.63020700 1 In In10 1 0.54314800 0.45685200 0.92901900 1 In In11 1 0.45685200 0.54314800 0.42901900 1 In In12 1 0.45685200 0.54314800 0.07098100 1 In In13 1 0.54314800 0.45685200 0.57098100 1 In In14 1 0.04480000 0.95520000 0.25000000 1 In In15 1 0.95520000 0.04480000 0.75000000 1 In In16 1 0.36083600 0.63916400 0.82558500 1 In In17 1 0.63916400 0.36083600 0.32558500 1 In In18 1 0.63916400 0.36083600 0.17441500 1 In In19 1 0.36083600 0.63916400 0.67441500 1 " 867984,mp-867984,False,0.1183017657499974,-1.1719809427500003,2001,"# generated using pymatgen data_Pb3NO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69408000 _cell_length_b 8.92777600 _cell_length_c 14.32658900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3NO6 _chemical_formula_sum 'Pb12 N4 O24' _cell_volume 728.29889629 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.10198100 0.73302700 0.83653100 1 Pb Pb1 1 0.60198100 0.26697300 0.16346900 1 Pb Pb2 1 0.60198100 0.73302700 0.66346900 1 Pb Pb3 1 0.10198100 0.26697300 0.33653100 1 Pb Pb4 1 0.08345800 0.04346600 0.66529500 1 Pb Pb5 1 0.58345800 0.95653400 0.33470500 1 Pb Pb6 1 0.58345800 0.04346600 0.83470500 1 Pb Pb7 1 0.08345800 0.95653400 0.16529500 1 Pb Pb8 1 0.09292900 0.42503700 0.66486900 1 Pb Pb9 1 0.59292900 0.57496300 0.33513100 1 Pb Pb10 1 0.59292900 0.42503700 0.83513100 1 Pb Pb11 1 0.09292900 0.57496300 0.16486900 1 N N12 1 0.06636000 0.73058200 0.48948000 1 N N13 1 0.56636000 0.26941800 0.51052000 1 N N14 1 0.56636000 0.73058200 0.01052000 1 N N15 1 0.06636000 0.26941800 0.98948000 1 O O16 1 0.85168800 0.57234400 0.75506300 1 O O17 1 0.35168800 0.42765600 0.24493700 1 O O18 1 0.35168800 0.57234400 0.74493700 1 O O19 1 0.85168800 0.42765600 0.25506300 1 O O20 1 0.84821400 0.89602100 0.75700900 1 O O21 1 0.34821400 0.10397900 0.24299100 1 O O22 1 0.34821400 0.89602100 0.74299100 1 O O23 1 0.84821400 0.10397900 0.25700900 1 O O24 1 0.11593200 0.73061900 0.57761800 1 O O25 1 0.61593200 0.26938100 0.42238200 1 O O26 1 0.61593200 0.73061900 0.92238200 1 O O27 1 0.11593200 0.26938100 0.07761800 1 O O28 1 0.25270000 0.23179800 0.75676900 1 O O29 1 0.75270000 0.76820200 0.24323100 1 O O30 1 0.75270000 0.23179800 0.74323100 1 O O31 1 0.25270000 0.76820200 0.25676900 1 O O32 1 0.02925600 0.85395800 0.44964600 1 O O33 1 0.52925600 0.14604200 0.55035400 1 O O34 1 0.52925600 0.85395800 0.05035400 1 O O35 1 0.02925600 0.14604200 0.94964600 1 O O36 1 0.05438100 0.60784700 0.44710100 1 O O37 1 0.55438100 0.39215300 0.55289900 1 O O38 1 0.55438100 0.60784700 0.05289900 1 O O39 1 0.05438100 0.39215300 0.94710100 1 " 17672,mp-17672,False,0.0016693786538457545,-2.9444936419551286,2001,"# generated using pymatgen data_BaLi(B3O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64252444 _cell_length_b 8.64252483 _cell_length_c 8.64252432 _cell_angle_alpha 80.65567228 _cell_angle_beta 80.65567549 _cell_angle_gamma 80.65567069 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi(B3O5)3 _chemical_formula_sum 'Ba2 Li2 B18 O30' _cell_volume 622.35750795 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.49796200 0.49796200 0.49796200 1 Ba Ba1 1 0.99796200 0.99796200 0.99796200 1 Li Li2 1 0.24639400 0.24639400 0.24639400 1 Li Li3 1 0.74639400 0.74639400 0.74639400 1 B B4 1 0.74318200 0.60622700 0.08082900 1 B B5 1 0.25012400 0.68028600 0.81921600 1 B B6 1 0.75012400 0.31921600 0.18028600 1 B B7 1 0.31921600 0.18028600 0.75012400 1 B B8 1 0.10622700 0.24318200 0.58082900 1 B B9 1 0.24318200 0.58082900 0.10622700 1 B B10 1 0.58082900 0.10622700 0.24318200 1 B B11 1 0.81921600 0.25012400 0.68028600 1 B B12 1 0.08082900 0.74318200 0.60622700 1 B B13 1 0.60622700 0.08082900 0.74318200 1 B B14 1 0.91873400 0.25651900 0.39359800 1 B B15 1 0.25651900 0.39359800 0.91873400 1 B B16 1 0.39359800 0.91873400 0.25651900 1 B B17 1 0.89359800 0.75651900 0.41873400 1 B B18 1 0.75651900 0.41873400 0.89359800 1 B B19 1 0.41873400 0.89359800 0.75651900 1 B B20 1 0.68028600 0.81921600 0.25012400 1 B B21 1 0.18028600 0.75012400 0.31921600 1 O O22 1 0.75676500 0.75563200 0.10220100 1 O O23 1 0.75563200 0.10220100 0.75676500 1 O O24 1 0.48737600 0.20330400 0.72160800 1 O O25 1 0.72160800 0.48737600 0.20330400 1 O O26 1 0.10220100 0.75676500 0.75563200 1 O O27 1 0.70330400 0.98737600 0.22160800 1 O O28 1 0.22160800 0.70330400 0.98737600 1 O O29 1 0.98737600 0.22160800 0.70330400 1 O O30 1 0.24296000 0.24401800 0.89791900 1 O O31 1 0.89791900 0.24296000 0.24401800 1 O O32 1 0.24401800 0.89791900 0.24296000 1 O O33 1 0.74401800 0.74296000 0.39791900 1 O O34 1 0.39791900 0.74401800 0.74296000 1 O O35 1 0.74296000 0.39791900 0.74401800 1 O O36 1 0.60220100 0.25563200 0.25676500 1 O O37 1 0.25563200 0.25676500 0.60220100 1 O O38 1 0.79613000 0.27845800 0.51221300 1 O O39 1 0.27845800 0.51221300 0.79613000 1 O O40 1 0.51221300 0.79613000 0.27845800 1 O O41 1 0.01221300 0.77845800 0.29613000 1 O O42 1 0.77845800 0.29613000 0.01221300 1 O O43 1 0.29613000 0.01221300 0.77845800 1 O O44 1 0.07596000 0.24961700 0.42376700 1 O O45 1 0.24961700 0.42376700 0.07596000 1 O O46 1 0.42376700 0.07596000 0.24961700 1 O O47 1 0.92376700 0.74961700 0.57596000 1 O O48 1 0.74961700 0.57596000 0.92376700 1 O O49 1 0.57596000 0.92376700 0.74961700 1 O O50 1 0.20330400 0.72160800 0.48737600 1 O O51 1 0.25676500 0.60220100 0.25563200 1 " 1189736,mp-1189736,False,0.0015767070000007877,-2.5159811529999994,2001,"# generated using pymatgen data_ErNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55904100 _cell_length_b 5.18140200 _cell_length_c 9.05827700 _cell_angle_alpha 55.06460695 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErNiO3 _chemical_formula_sum 'Er4 Ni4 O12' _cell_volume 213.89457569 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.57589900 0.72818000 0.75116600 1 Er Er1 1 0.92410100 0.72818000 0.25116600 1 Er Er2 1 0.42410100 0.27182000 0.24883400 1 Er Er3 1 0.07589900 0.27182000 0.74883400 1 Ni Ni4 1 0.50000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.50000000 0.00000000 1 Ni Ni6 1 0.50000000 0.00000000 0.00000000 1 Ni Ni7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.96450500 0.86301200 0.74498700 1 O O9 1 0.53549500 0.86301200 0.24498700 1 O O10 1 0.03549500 0.13698800 0.25501300 1 O O11 1 0.46450500 0.13698800 0.75501300 1 O O12 1 0.81130500 0.64601800 0.55168500 1 O O13 1 0.68869500 0.64601800 0.05168500 1 O O14 1 0.18869500 0.35398200 0.44831500 1 O O15 1 0.31130500 0.35398200 0.94831500 1 O O16 1 0.70164600 0.24338200 0.44346300 1 O O17 1 0.79835400 0.24338200 0.94346300 1 O O18 1 0.29835400 0.75661800 0.55653700 1 O O19 1 0.20164600 0.75661800 0.05653700 1 " 31215,mp-31215,False,0.0,-1.5411022170833335,2001,"# generated using pymatgen data_AgPdF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14239300 _cell_length_b 5.18804725 _cell_length_c 10.22830965 _cell_angle_alpha 76.61549890 _cell_angle_beta 77.07124354 _cell_angle_gamma 61.02806868 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgPdF6 _chemical_formula_sum 'Ag2 Pd2 F12' _cell_volume 230.24172415 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.50000000 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 Pd Pd2 1 0.29791400 0.21761500 0.25016300 1 Pd Pd3 1 0.70208600 0.78238500 0.74983700 1 F F4 1 0.96403100 0.47499600 0.36586500 1 F F5 1 0.03596900 0.52500400 0.63413500 1 F F6 1 0.63841700 0.94455900 0.13430900 1 F F7 1 0.36158300 0.05544100 0.86569100 1 F F8 1 0.66478200 0.44603800 0.86387200 1 F F9 1 0.33521800 0.55396200 0.13612800 1 F F10 1 0.97972000 0.73711400 0.86761800 1 F F11 1 0.02028000 0.26288600 0.13238200 1 F F12 1 0.43129200 0.81769400 0.63181500 1 F F13 1 0.56870800 0.18230600 0.36818500 1 F F14 1 0.75528800 0.12371600 0.63608800 1 F F15 1 0.24471200 0.87628400 0.36391200 1 " 17760,mp-17760,False,0.008864826250000846,-0.8407802425000002,2001,"# generated using pymatgen data_ErGe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.57634110 _cell_length_b 9.57634110 _cell_length_c 9.57634110 _cell_angle_alpha 153.93754818 _cell_angle_beta 125.60724702 _cell_angle_gamma 61.27922564 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErGe2Pt _chemical_formula_sum 'Er4 Ge8 Pt4' _cell_volume 311.47405864 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.70043000 0.20043000 0.50000000 1 Er Er1 1 0.26311700 0.00000000 0.26311700 1 Er Er2 1 0.29957000 0.79957000 0.50000000 1 Er Er3 1 0.73688300 0.00000000 0.73688300 1 Ge Ge4 1 0.05123200 0.20108900 0.85014300 1 Ge Ge5 1 0.94876800 0.79891100 0.14985700 1 Ge Ge6 1 0.64905400 0.79891100 0.85014300 1 Ge Ge7 1 0.35094600 0.20108900 0.14985700 1 Ge Ge8 1 0.57378900 0.57378900 0.00000000 1 Ge Ge9 1 0.92693700 0.42693700 0.50000000 1 Ge Ge10 1 0.07306300 0.57306300 0.50000000 1 Ge Ge11 1 0.42621100 0.42621100 0.00000000 1 Pt Pt12 1 0.60303500 0.35264500 0.25039000 1 Pt Pt13 1 0.39696500 0.64735500 0.74961000 1 Pt Pt14 1 0.89774400 0.64735500 0.25039000 1 Pt Pt15 1 0.10225600 0.35264500 0.74961000 1 " 1189908,mp-1189908,False,0.7213700952314808,-2.1914431692592586,2001,"# generated using pymatgen data_CePN(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89263000 _cell_length_b 6.74505998 _cell_length_c 7.38462390 _cell_angle_alpha 113.19252401 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CePN(O2F)2 _chemical_formula_sum 'Ce2 P2 N2 O8 F4' _cell_volume 269.79078848 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.75000000 0.88177000 0.31564400 1 Ce Ce1 1 0.25000000 0.11823000 0.68435600 1 P P2 1 0.75000000 0.26988400 0.03955400 1 P P3 1 0.25000000 0.73011600 0.96044600 1 N N4 1 0.75000000 0.56179900 0.67992700 1 N N5 1 0.25000000 0.43820100 0.32007300 1 O O6 1 0.75000000 0.49834300 0.20487800 1 O O7 1 0.25000000 0.50165700 0.79512200 1 O O8 1 0.46425400 0.76125600 0.08958700 1 O O9 1 0.96425400 0.23874400 0.91041300 1 O O10 1 0.53574600 0.23874400 0.91041300 1 O O11 1 0.03574600 0.76125600 0.08958700 1 O O12 1 0.75000000 0.10065300 0.13061700 1 O O13 1 0.25000000 0.89934700 0.86938300 1 F F14 1 0.50074600 0.83406000 0.53357300 1 F F15 1 0.00074600 0.16594000 0.46642700 1 F F16 1 0.49925400 0.16594000 0.46642700 1 F F17 1 0.99925400 0.83406000 0.53357300 1 " 628665,mp-628665,False,0.0,-1.5368189564285717,2001,"# generated using pymatgen data_AlBiTeCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.65820414 _cell_length_b 10.65820414 _cell_length_c 10.65820414 _cell_angle_alpha 107.62938574 _cell_angle_beta 107.62938574 _cell_angle_gamma 113.22123650 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBiTeCl4 _chemical_formula_sum 'Al4 Bi4 Te4 Cl16' _cell_volume 929.01545613 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.33991700 0.11269500 0.37370600 1 Al Al1 1 0.88730500 0.26101100 0.22722200 1 Al Al2 1 0.03378900 0.66008300 0.77277800 1 Al Al3 1 0.73898900 0.96621100 0.62629400 1 Bi Bi4 1 0.53762400 0.43195000 0.21863500 1 Bi Bi5 1 0.56805000 0.78668400 0.10567400 1 Bi Bi6 1 0.68101100 0.46237600 0.89432600 1 Bi Bi7 1 0.21331600 0.31898900 0.78136500 1 Te Te8 1 0.79108700 0.69013500 0.20973700 1 Te Te9 1 0.41865000 0.20891300 0.89904800 1 Te Te10 1 0.48039900 0.58135000 0.79026300 1 Te Te11 1 0.30986500 0.51960100 0.10095200 1 Cl Cl12 1 0.78890400 0.03016100 0.46433100 1 Cl Cl13 1 0.56583000 0.32457300 0.53566900 1 Cl Cl14 1 0.92064900 0.39900200 0.11340800 1 Cl Cl15 1 0.96983900 0.43417000 0.75874400 1 Cl Cl16 1 0.93674800 0.74510700 0.90654200 1 Cl Cl17 1 0.19275900 0.07935100 0.47835400 1 Cl Cl18 1 0.34650200 0.90783000 0.28917400 1 Cl Cl19 1 0.09217000 0.38134500 0.43867300 1 Cl Cl20 1 0.60099800 0.71440500 0.52164600 1 Cl Cl21 1 0.25489300 0.16143500 0.19164000 1 Cl Cl22 1 0.28559500 0.80724100 0.88659200 1 Cl Cl23 1 0.94267200 0.65349800 0.56132700 1 Cl Cl24 1 0.96979400 0.06325200 0.80836000 1 Cl Cl25 1 0.83856500 0.03020600 0.09345800 1 Cl Cl26 1 0.67542700 0.21109600 0.24125600 1 Cl Cl27 1 0.61865500 0.05732800 0.71082600 1 " 637242,mp-637242,False,0.12377798583333455,-0.25862713999999914,2001,"# generated using pymatgen data_RbC2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67474500 _cell_length_b 7.70894500 _cell_length_c 8.71726300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbC2N3 _chemical_formula_sum 'Rb4 C8 N12' _cell_volume 448.54887806 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.00000000 0.18650300 1 Rb Rb1 1 0.25000000 0.00000000 0.81349700 1 Rb Rb2 1 0.25000000 0.50000000 0.81349700 1 Rb Rb3 1 0.75000000 0.50000000 0.18650300 1 C C4 1 0.85322000 0.25000000 0.57217900 1 C C5 1 0.26594500 0.75000000 0.17947600 1 C C6 1 0.73405500 0.25000000 0.82052400 1 C C7 1 0.23405500 0.25000000 0.17947600 1 C C8 1 0.35322000 0.25000000 0.42782100 1 C C9 1 0.76594500 0.75000000 0.82052400 1 C C10 1 0.14678000 0.75000000 0.42782100 1 C C11 1 0.64678000 0.75000000 0.57217900 1 N N12 1 0.85103600 0.25000000 0.43699600 1 N N13 1 0.87855500 0.25000000 0.72102900 1 N N14 1 0.12144500 0.75000000 0.27897100 1 N N15 1 0.14896400 0.75000000 0.56300400 1 N N16 1 0.37855500 0.25000000 0.27897100 1 N N17 1 0.61369300 0.25000000 0.92094500 1 N N18 1 0.64896400 0.75000000 0.43699600 1 N N19 1 0.88630700 0.75000000 0.92094500 1 N N20 1 0.62144500 0.75000000 0.72102900 1 N N21 1 0.35103600 0.25000000 0.56300400 1 N N22 1 0.38630700 0.75000000 0.07905500 1 N N23 1 0.11369300 0.25000000 0.07905500 1 " 628690,mp-628690,False,0.12813469989583304,-0.0934108359375001,2001,"# generated using pymatgen data_SbN6Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61632984 _cell_length_b 7.61632984 _cell_length_c 14.08103975 _cell_angle_alpha 75.19839614 _cell_angle_beta 75.19839614 _cell_angle_gamma 68.62744406 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbN6Cl _chemical_formula_sum 'Sb4 N24 Cl4' _cell_volume 723.34799245 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.16859900 0.62922400 0.52452300 1 Sb Sb1 1 0.83140100 0.37077600 0.47547700 1 Sb Sb2 1 0.62922400 0.16859900 0.02452300 1 Sb Sb3 1 0.37077600 0.83140100 0.97547700 1 N N4 1 0.46701400 0.27508800 0.33630600 1 N N5 1 0.84205100 0.86171300 0.79624100 1 N N6 1 0.64391000 0.67326500 0.11693200 1 N N7 1 0.15136100 0.17865400 0.27546200 1 N N8 1 0.82134600 0.84863900 0.22453800 1 N N9 1 0.35609000 0.32673500 0.88306800 1 N N10 1 0.56168200 0.82682600 0.06791000 1 N N11 1 0.13828700 0.15794900 0.70375900 1 N N12 1 0.17865400 0.15136100 0.77546200 1 N N13 1 0.96352900 0.99190800 0.96988200 1 N N14 1 0.17317400 0.43831800 0.43209000 1 N N15 1 0.72491200 0.53298600 0.16369400 1 N N16 1 0.86171300 0.84205100 0.29624100 1 N N17 1 0.43831800 0.17317400 0.93209000 1 N N18 1 0.27508800 0.46701400 0.83630600 1 N N19 1 0.15794900 0.13828700 0.20375900 1 N N20 1 0.03647100 0.00809200 0.03011800 1 N N21 1 0.84863900 0.82134600 0.72453800 1 N N22 1 0.82682600 0.56168200 0.56791000 1 N N23 1 0.67326500 0.64391000 0.61693200 1 N N24 1 0.00809200 0.03647100 0.53011800 1 N N25 1 0.32673500 0.35609000 0.38306800 1 N N26 1 0.53298600 0.72491200 0.66369400 1 N N27 1 0.99190800 0.96352900 0.46988200 1 Cl Cl28 1 0.43807000 0.71601100 0.40983900 1 Cl Cl29 1 0.56193000 0.28398900 0.59016100 1 Cl Cl30 1 0.71601100 0.43807000 0.90983900 1 Cl Cl31 1 0.28398900 0.56193000 0.09016100 1 " 628735,mp-628735,False,0.0,-1.427841990904762,2001,"# generated using pymatgen data_KEuPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54061400 _cell_length_b 6.64549800 _cell_length_c 16.85893900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEuPS4 _chemical_formula_sum 'K4 Eu4 P4 S16' _cell_volume 732.78452709 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.98144800 0.75000000 0.71172000 1 K K1 1 0.51855200 0.75000000 0.21172000 1 K K2 1 0.01855200 0.25000000 0.28828000 1 K K3 1 0.48144800 0.25000000 0.78828000 1 Eu Eu4 1 0.29195600 0.25000000 0.52203200 1 Eu Eu5 1 0.70804400 0.75000000 0.47796800 1 Eu Eu6 1 0.79195600 0.75000000 0.97796800 1 Eu Eu7 1 0.20804400 0.25000000 0.02203200 1 P P8 1 0.77914500 0.25000000 0.59807900 1 P P9 1 0.27914500 0.75000000 0.90192100 1 P P10 1 0.72085500 0.25000000 0.09807900 1 P P11 1 0.22085500 0.75000000 0.40192100 1 S S12 1 0.03468700 0.25000000 0.66770200 1 S S13 1 0.46531300 0.25000000 0.16770200 1 S S14 1 0.60042800 0.00167300 0.62138600 1 S S15 1 0.39957200 0.50167300 0.37861400 1 S S16 1 0.89957200 0.00167300 0.12138600 1 S S17 1 0.84424200 0.25000000 0.47802100 1 S S18 1 0.34424200 0.75000000 0.02197900 1 S S19 1 0.39957200 0.99832700 0.37861400 1 S S20 1 0.15575800 0.75000000 0.52197900 1 S S21 1 0.60042800 0.49832700 0.62138600 1 S S22 1 0.10042800 0.99832700 0.87861400 1 S S23 1 0.89957200 0.49832700 0.12138600 1 S S24 1 0.65575800 0.25000000 0.97802100 1 S S25 1 0.96531300 0.75000000 0.33229800 1 S S26 1 0.10042800 0.50167300 0.87861400 1 S S27 1 0.53468700 0.75000000 0.83229800 1 " 12742,mp-12742,False,0.0,-0.49616526500000013,2001,"# generated using pymatgen data_MgPd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.43158061 _cell_length_b 8.43158061 _cell_length_c 8.43158061 _cell_angle_alpha 152.71562968 _cell_angle_beta 152.71562968 _cell_angle_gamma 38.96915617 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd3 _chemical_formula_sum 'Mg2 Pd6' _cell_volume 125.74042862 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.12368800 0.12368800 0.00000000 1 Mg Mg1 1 0.87631200 0.87631200 0.00000000 1 Pd Pd2 1 0.00000000 0.50000000 0.50000000 1 Pd Pd3 1 0.50000000 0.00000000 0.50000000 1 Pd Pd4 1 0.25000000 0.75000000 0.50000000 1 Pd Pd5 1 0.75000000 0.25000000 0.50000000 1 Pd Pd6 1 0.37442900 0.37442900 0.00000000 1 Pd Pd7 1 0.62557100 0.62557100 0.00000000 1 " 12741,mp-12741,False,0.0,-0.6067760558333332,2001,"# generated using pymatgen data_MgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19382400 _cell_length_b 5.52573900 _cell_length_c 8.19361600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgPd2 _chemical_formula_sum 'Mg4 Pd8' _cell_volume 189.87866739 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.75000000 0.16746500 0.40193200 1 Mg Mg1 1 0.25000000 0.83253500 0.59806800 1 Mg Mg2 1 0.75000000 0.66746500 0.09806800 1 Mg Mg3 1 0.25000000 0.33253500 0.90193200 1 Pd Pd4 1 0.75000000 0.15786100 0.07287700 1 Pd Pd5 1 0.25000000 0.84213900 0.92712300 1 Pd Pd6 1 0.75000000 0.65786100 0.42712300 1 Pd Pd7 1 0.25000000 0.34213900 0.57287700 1 Pd Pd8 1 0.75000000 0.07019500 0.73617200 1 Pd Pd9 1 0.25000000 0.92980500 0.26382800 1 Pd Pd10 1 0.75000000 0.57019500 0.76382800 1 Pd Pd11 1 0.25000000 0.42980500 0.23617200 1 " 17344,mp-17344,False,0.0,-1.4696339189204546,2001,"# generated using pymatgen data_RbEr2Cu3S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22942196 _cell_length_b 7.22942196 _cell_length_c 16.43336000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.43081666 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbEr2Cu3S5 _chemical_formula_sum 'Rb2 Er4 Cu6 S10' _cell_volume 449.64855752 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.56547700 0.43452300 0.75000000 1 Rb Rb1 1 0.43452300 0.56547700 0.25000000 1 Er Er2 1 0.30791800 0.69208200 0.59285700 1 Er Er3 1 0.69208200 0.30791800 0.40714300 1 Er Er4 1 0.30791800 0.69208200 0.90714300 1 Er Er5 1 0.69208200 0.30791800 0.09285700 1 Cu Cu6 1 0.08398800 0.91601200 0.96344400 1 Cu Cu7 1 0.91601200 0.08398800 0.03655600 1 Cu Cu8 1 0.91601200 0.08398800 0.46344400 1 Cu Cu9 1 0.84528300 0.15471700 0.75000000 1 Cu Cu10 1 0.15471700 0.84528300 0.25000000 1 Cu Cu11 1 0.08398800 0.91601200 0.53655600 1 S S12 1 0.66833900 0.33166100 0.56939900 1 S S13 1 0.33166100 0.66833900 0.43060100 1 S S14 1 0.33166100 0.66833900 0.06939900 1 S S15 1 0.66833900 0.33166100 0.93060100 1 S S16 1 0.73817500 0.26182500 0.25000000 1 S S17 1 0.26182500 0.73817500 0.75000000 1 S S18 1 0.06190100 0.93809900 0.11330200 1 S S19 1 0.06190100 0.93809900 0.38669800 1 S S20 1 0.93809900 0.06190100 0.88669800 1 S S21 1 0.93809900 0.06190100 0.61330200 1 " 863011,mp-863011,False,0.0,-0.3801801106504705,2001,"# generated using pymatgen data_Na3H7Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59847600 _cell_length_b 9.59847600 _cell_length_c 5.31497100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3H7Os _chemical_formula_sum 'Na12 H28 Os4' _cell_volume 489.67221940 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.70140900 0.96666500 0.50000000 1 Na Na1 1 0.29859100 0.03333500 0.50000000 1 Na Na2 1 0.20140900 0.53333500 0.00000000 1 Na Na3 1 0.79859100 0.46666500 0.00000000 1 Na Na4 1 0.96666500 0.70140900 0.50000000 1 Na Na5 1 0.03333500 0.29859100 0.50000000 1 Na Na6 1 0.53333500 0.20140900 0.00000000 1 Na Na7 1 0.46666500 0.79859100 0.00000000 1 Na Na8 1 0.38460300 0.38460300 0.50000000 1 Na Na9 1 0.61539700 0.61539700 0.50000000 1 Na Na10 1 0.88460300 0.11539700 0.00000000 1 Na Na11 1 0.11539700 0.88460300 0.00000000 1 H H12 1 0.60416100 0.39583900 0.69739100 1 H H13 1 0.39583900 0.60416100 0.69739100 1 H H14 1 0.10416100 0.10416100 0.19739100 1 H H15 1 0.89583900 0.89583900 0.19739100 1 H H16 1 0.39583900 0.60416100 0.30260900 1 H H17 1 0.60416100 0.39583900 0.30260900 1 H H18 1 0.89583900 0.89583900 0.80260900 1 H H19 1 0.10416100 0.10416100 0.80260900 1 H H20 1 0.74407600 0.25592400 0.20505900 1 H H21 1 0.25592400 0.74407600 0.20505900 1 H H22 1 0.24407600 0.24407600 0.70505900 1 H H23 1 0.75592400 0.75592400 0.70505900 1 H H24 1 0.25592400 0.74407600 0.79494100 1 H H25 1 0.74407600 0.25592400 0.79494100 1 H H26 1 0.75592400 0.75592400 0.29494100 1 H H27 1 0.24407600 0.24407600 0.29494100 1 H H28 1 0.56908000 0.17542700 0.50000000 1 H H29 1 0.43092000 0.82457300 0.50000000 1 H H30 1 0.06908000 0.32457300 0.00000000 1 H H31 1 0.93092000 0.67542700 0.00000000 1 H H32 1 0.17542700 0.56908000 0.50000000 1 H H33 1 0.82457300 0.43092000 0.50000000 1 H H34 1 0.32457300 0.06908000 0.00000000 1 H H35 1 0.67542700 0.93092000 0.00000000 1 H H36 1 0.82604200 0.17395800 0.50000000 1 H H37 1 0.17395800 0.82604200 0.50000000 1 H H38 1 0.32604200 0.32604200 0.00000000 1 H H39 1 0.67395800 0.67395800 0.00000000 1 Os Os40 1 0.70235300 0.29764700 0.50000000 1 Os Os41 1 0.29764700 0.70235300 0.50000000 1 Os Os42 1 0.20235300 0.20235300 0.00000000 1 Os Os43 1 0.79764700 0.79764700 0.00000000 1 " 863030,mp-863030,False,0.007650238039773605,-0.574186829034091,2001,"# generated using pymatgen data_BP4(SBr)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.13340200 _cell_length_b 6.73269500 _cell_length_c 9.04422739 _cell_angle_alpha 70.55838525 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP4(SBr)3 _chemical_formula_sum 'B2 P8 S6 Br6' _cell_volume 639.28029560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.75000000 0.67825800 0.72113600 1 B B1 1 0.25000000 0.32174200 0.27886400 1 P P2 1 0.35235000 0.05730700 0.86045400 1 P P3 1 0.85235000 0.94269300 0.13954600 1 P P4 1 0.64765000 0.94269300 0.13954600 1 P P5 1 0.14765000 0.05730700 0.86045400 1 P P6 1 0.75000000 0.74687900 0.48634600 1 P P7 1 0.25000000 0.25312100 0.51365400 1 P P8 1 0.75000000 0.63846200 0.17095000 1 P P9 1 0.25000000 0.36153800 0.82905000 1 S S10 1 0.75000000 0.48216900 0.41485200 1 S S11 1 0.25000000 0.51783100 0.58514800 1 S S12 1 0.39800300 0.07809700 0.62984600 1 S S13 1 0.89800300 0.92190300 0.37015400 1 S S14 1 0.60199700 0.92190300 0.37015400 1 S S15 1 0.10199700 0.07809700 0.62984600 1 Br Br16 1 0.75000000 0.95815000 0.75931600 1 Br Br17 1 0.25000000 0.04185000 0.24068400 1 Br Br18 1 0.40064000 0.48617800 0.20216100 1 Br Br19 1 0.90064000 0.51382200 0.79783900 1 Br Br20 1 0.59936000 0.51382200 0.79783900 1 Br Br21 1 0.09936000 0.48617800 0.20216100 1 " 863429,mp-863429,False,0.015354119761894935,-1.1958671110639885,2001,"# generated using pymatgen data_CuH10SeO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12881815 _cell_length_b 6.19740182 _cell_length_c 11.01871914 _cell_angle_alpha 77.12220633 _cell_angle_beta 82.00333656 _cell_angle_gamma 72.32933256 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH10SeO9 _chemical_formula_sum 'Cu2 H20 Se2 O18' _cell_volume 387.59177510 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.50000000 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 H H2 1 0.07557900 0.59834800 0.10463400 1 H H3 1 0.17465300 0.31433800 0.12423300 1 H H4 1 0.18134200 0.32573600 0.37721000 1 H H5 1 0.16096900 0.41034100 0.62001500 1 H H6 1 0.18538400 0.59571400 0.69154100 1 H H7 1 0.43204600 0.31100000 0.30197600 1 H H8 1 0.26341700 0.72888700 0.49042200 1 H H9 1 0.26534900 0.90101600 0.35568700 1 H H10 1 0.34374600 0.85799200 0.11597300 1 H H11 1 0.37788300 0.20615200 0.90659300 1 H H12 1 0.62211700 0.79384800 0.09340700 1 H H13 1 0.65625400 0.14200800 0.88402700 1 H H14 1 0.73465100 0.09898400 0.64431300 1 H H15 1 0.73658300 0.27111300 0.50957800 1 H H16 1 0.56795400 0.68900000 0.69802400 1 H H17 1 0.81461600 0.40428600 0.30845900 1 H H18 1 0.83903100 0.58965900 0.37998500 1 H H19 1 0.81865800 0.67426500 0.62279000 1 H H20 1 0.82534700 0.68566200 0.87576700 1 H H21 1 0.92442100 0.40165200 0.89536600 1 Se Se22 1 0.11847200 0.99712200 0.78445200 1 Se Se23 1 0.88152800 0.00287800 0.21554800 1 O O24 1 0.15064000 0.03265500 0.19867200 1 O O25 1 0.17033600 0.12331000 0.63734800 1 O O26 1 0.21389800 0.46304800 0.09893900 1 O O27 1 0.13215800 0.16083900 0.88424800 1 O O28 1 0.12168700 0.58034500 0.61773300 1 O O29 1 0.34966200 0.29330500 0.38550600 1 O O30 1 0.35519100 0.81803600 0.42859600 1 O O31 1 0.30204300 0.73184100 0.81186800 1 O O32 1 0.48231700 0.76312500 0.07281100 1 O O33 1 0.51768300 0.23687500 0.92718900 1 O O34 1 0.69795700 0.26815900 0.18813200 1 O O35 1 0.64480900 0.18196400 0.57140400 1 O O36 1 0.65033800 0.70669500 0.61449400 1 O O37 1 0.87831300 0.41965500 0.38226700 1 O O38 1 0.86784200 0.83916100 0.11575100 1 O O39 1 0.78610200 0.53695200 0.90106100 1 O O40 1 0.82966400 0.87669000 0.36265200 1 O O41 1 0.84936000 0.96734500 0.80132800 1 " 630880,mp-630880,False,0.008757899930566637,-2.428732246944444,2001,"# generated using pymatgen data_LiNd2Tl(MoO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09490890 _cell_length_b 7.09490890 _cell_length_c 20.04557277 _cell_angle_alpha 88.83627216 _cell_angle_beta 88.83627216 _cell_angle_gamma 135.35678894 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiNd2Tl(MoO4)4 _chemical_formula_sum 'Li2 Nd4 Tl2 Mo8 O32' _cell_volume 708.03380274 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.31417300 0.68582700 0.25000000 1 Li Li1 1 0.68582700 0.31417300 0.75000000 1 Nd Nd2 1 0.85426800 0.14654300 0.96628200 1 Nd Nd3 1 0.85345700 0.14573200 0.53371800 1 Nd Nd4 1 0.14573200 0.85345700 0.03371800 1 Nd Nd5 1 0.14654300 0.85426800 0.46628200 1 Tl Tl6 1 0.03145600 0.96854400 0.25000000 1 Tl Tl7 1 0.96854400 0.03145600 0.75000000 1 Mo Mo8 1 0.24556000 0.73379900 0.64795300 1 Mo Mo9 1 0.75444000 0.26620100 0.35204700 1 Mo Mo10 1 0.26620100 0.75444000 0.85204700 1 Mo Mo11 1 0.44946900 0.57711100 0.40786600 1 Mo Mo12 1 0.73379900 0.24556000 0.14795300 1 Mo Mo13 1 0.42288900 0.55053100 0.09213400 1 Mo Mo14 1 0.57711100 0.44946900 0.90786600 1 Mo Mo15 1 0.55053100 0.42288900 0.59213400 1 O O16 1 0.07192200 0.59141400 0.56764800 1 O O17 1 0.01181700 0.72848700 0.82691000 1 O O18 1 0.73817900 0.78175300 0.03962800 1 O O19 1 0.51552800 0.17891800 0.54353800 1 O O20 1 0.27151300 0.98818300 0.67309000 1 O O21 1 0.88928800 0.58559300 0.13332700 1 O O22 1 0.21824700 0.26182100 0.46037200 1 O O23 1 0.58559300 0.88928800 0.63332700 1 O O24 1 0.17891800 0.51552800 0.04353800 1 O O25 1 0.31470200 0.23363100 0.10030000 1 O O26 1 0.78175300 0.73817900 0.53962800 1 O O27 1 0.52668100 0.94073700 0.78837700 1 O O28 1 0.69846200 0.51041300 0.67008500 1 O O29 1 0.40858600 0.92807800 0.93235200 1 O O30 1 0.94073700 0.52668100 0.28837700 1 O O31 1 0.30153800 0.48958700 0.32991500 1 O O32 1 0.76636900 0.68529800 0.39970000 1 O O33 1 0.26182100 0.21824700 0.96037200 1 O O34 1 0.59141400 0.07192200 0.06764800 1 O O35 1 0.05926300 0.47331900 0.71162300 1 O O36 1 0.72848700 0.01181700 0.32691000 1 O O37 1 0.98818300 0.27151300 0.17309000 1 O O38 1 0.92807800 0.40858600 0.43235200 1 O O39 1 0.47331900 0.05926300 0.21162300 1 O O40 1 0.23363100 0.31470200 0.60030000 1 O O41 1 0.41440700 0.11071200 0.36667300 1 O O42 1 0.68529800 0.76636900 0.89970000 1 O O43 1 0.48447200 0.82108200 0.45646200 1 O O44 1 0.48958700 0.30153800 0.82991500 1 O O45 1 0.11071200 0.41440700 0.86667300 1 O O46 1 0.82108200 0.48447200 0.95646200 1 O O47 1 0.51041300 0.69846200 0.17008500 1 " 630867,mp-630867,False,0.010714180138899465,-2.5140449008680563,2001,"# generated using pymatgen data_RbLiNd2(MoO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13357084 _cell_length_b 7.13357084 _cell_length_c 19.98819802 _cell_angle_alpha 89.13444582 _cell_angle_beta 89.13444582 _cell_angle_gamma 135.70609187 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLiNd2(MoO4)4 _chemical_formula_sum 'Rb2 Li2 Nd4 Mo8 O32' _cell_volume 709.74943866 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.97042500 0.02957500 0.25000000 1 Rb Rb1 1 0.02957500 0.97042500 0.75000000 1 Li Li2 1 0.68839300 0.31160700 0.25000000 1 Li Li3 1 0.31160700 0.68839300 0.75000000 1 Nd Nd4 1 0.14737100 0.85525900 0.53397300 1 Nd Nd5 1 0.14474100 0.85262900 0.96602700 1 Nd Nd6 1 0.85262900 0.14474100 0.46602700 1 Nd Nd7 1 0.85525900 0.14737100 0.03397300 1 Mo Mo8 1 0.25069100 0.73755300 0.14829200 1 Mo Mo9 1 0.26244700 0.74930900 0.35170800 1 Mo Mo10 1 0.57005100 0.44342600 0.40795400 1 Mo Mo11 1 0.73755300 0.25069100 0.64829200 1 Mo Mo12 1 0.55657400 0.42994900 0.09204600 1 Mo Mo13 1 0.74930900 0.26244700 0.85170800 1 Mo Mo14 1 0.42994900 0.55657400 0.59204600 1 Mo Mo15 1 0.44342600 0.57005100 0.90795400 1 O O16 1 0.58997900 0.89333700 0.13287900 1 O O17 1 0.81658200 0.48245300 0.45616900 1 O O18 1 0.47534600 0.06299200 0.71055700 1 O O19 1 0.75983400 0.67926300 0.89950400 1 O O20 1 0.24016600 0.32073700 0.10049600 1 O O21 1 0.28337900 0.99412100 0.17491100 1 O O22 1 0.18341800 0.51754700 0.54383100 1 O O23 1 0.29406200 0.48150700 0.82937500 1 O O24 1 0.93700800 0.52465400 0.78944300 1 O O25 1 0.99412100 0.28337900 0.67491100 1 O O26 1 0.00587900 0.71662100 0.32508900 1 O O27 1 0.51754700 0.18341800 0.04383100 1 O O28 1 0.59659400 0.07536900 0.56730900 1 O O29 1 0.40340600 0.92463100 0.43269100 1 O O30 1 0.74321100 0.78580500 0.53982800 1 O O31 1 0.10666300 0.41002100 0.36712100 1 O O32 1 0.51849300 0.70593800 0.67062500 1 O O33 1 0.48245300 0.81658200 0.95616900 1 O O34 1 0.70593800 0.51849300 0.17062500 1 O O35 1 0.06299200 0.47534600 0.21055700 1 O O36 1 0.92463100 0.40340600 0.93269100 1 O O37 1 0.67926300 0.75983400 0.39950400 1 O O38 1 0.52465400 0.93700800 0.28944300 1 O O39 1 0.41002100 0.10666300 0.86712100 1 O O40 1 0.71662100 0.00587900 0.82508900 1 O O41 1 0.48150700 0.29406200 0.32937500 1 O O42 1 0.32073700 0.24016600 0.60049600 1 O O43 1 0.89333700 0.58997900 0.63287900 1 O O44 1 0.07536900 0.59659400 0.06730900 1 O O45 1 0.78580500 0.74321100 0.03982800 1 O O46 1 0.25678900 0.21419500 0.46017200 1 O O47 1 0.21419500 0.25678900 0.96017200 1 " 630820,mp-630820,False,0.0,-0.5474491990909091,2001,"# generated using pymatgen data_Yb4Cu2Sn5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42307700 _cell_length_b 8.96169900 _cell_length_c 13.98307400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb4Cu2Sn5 _chemical_formula_sum 'Yb8 Cu4 Sn10' _cell_volume 554.26506858 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.79426500 0.74128000 1 Yb Yb1 1 0.50000000 0.69988700 0.00000000 1 Yb Yb2 1 0.00000000 0.20573500 0.75872000 1 Yb Yb3 1 0.00000000 0.30011300 0.50000000 1 Yb Yb4 1 0.00000000 0.20573500 0.24128000 1 Yb Yb5 1 0.50000000 0.13433800 0.00000000 1 Yb Yb6 1 0.00000000 0.86566200 0.50000000 1 Yb Yb7 1 0.50000000 0.79426500 0.25872000 1 Cu Cu8 1 0.50000000 0.37803900 0.64362300 1 Cu Cu9 1 0.00000000 0.62196100 0.85637700 1 Cu Cu10 1 0.00000000 0.62196100 0.14362300 1 Cu Cu11 1 0.50000000 0.37803900 0.35637700 1 Sn Sn12 1 0.50000000 0.08524000 0.39523200 1 Sn Sn13 1 0.00000000 0.55653400 0.66368500 1 Sn Sn14 1 0.00000000 0.40444400 0.00000000 1 Sn Sn15 1 0.50000000 0.44346600 0.16368500 1 Sn Sn16 1 0.50000000 0.59555600 0.50000000 1 Sn Sn17 1 0.50000000 0.44346600 0.83631500 1 Sn Sn18 1 0.00000000 0.91476000 0.89523200 1 Sn Sn19 1 0.00000000 0.55653400 0.33631500 1 Sn Sn20 1 0.50000000 0.08524000 0.60476800 1 Sn Sn21 1 0.00000000 0.91476000 0.10476800 1 " 630641,mp-630641,False,0.0,-2.6525536751190475,2001,"# generated using pymatgen data_Sr2FeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62090423 _cell_length_b 5.62055775 _cell_length_c 14.46140100 _cell_angle_alpha 90.00001300 _cell_angle_beta 89.99998701 _cell_angle_gamma 90.00053339 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeClO3 _chemical_formula_sum 'Sr8 Fe4 Cl4 O12' _cell_volume 456.87350104 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.24999900 0.00000100 0.34400000 1 Sr Sr1 1 0.74999800 0.50000100 0.34400100 1 Sr Sr2 1 0.75000300 0.00000100 0.65600300 1 Sr Sr3 1 0.25000400 0.50000100 0.65600200 1 Sr Sr4 1 0.24999800 0.00000000 0.09574100 1 Sr Sr5 1 0.74999900 0.50000000 0.09574600 1 Sr Sr6 1 0.75000100 0.00000200 0.90425700 1 Sr Sr7 1 0.25000100 0.50000200 0.90425200 1 Fe Fe8 1 0.24999600 0.49999900 0.20763700 1 Fe Fe9 1 0.75000000 0.50000000 0.79236600 1 Fe Fe10 1 0.74999800 0.00000000 0.20760000 1 Fe Fe11 1 0.25000000 0.99999900 0.79236300 1 Cl Cl12 1 0.75000100 0.00000100 0.42432900 1 Cl Cl13 1 0.25000100 0.50000100 0.42433000 1 Cl Cl14 1 0.25000200 0.00000000 0.57568000 1 Cl Cl15 1 0.75000400 0.50000000 0.57567900 1 O O16 1 0.24999900 0.99999700 0.92521200 1 O O17 1 0.74999900 0.49999700 0.92524100 1 O O18 1 0.74999900 0.00000000 0.07479000 1 O O19 1 0.24999900 0.50000000 0.07475700 1 O O20 1 0.50000100 0.24999700 0.23087800 1 O O21 1 0.99999700 0.75000200 0.23087800 1 O O22 1 0.49999900 0.24999800 0.76912100 1 O O23 1 0.00000200 0.75000200 0.76912100 1 O O24 1 0.50000100 0.75000100 0.23088100 1 O O25 1 0.99999800 0.24999600 0.23088100 1 O O26 1 0.50000000 0.75000300 0.76912600 1 O O27 1 0.00000300 0.24999900 0.76912600 1 " 630403,mp-630403,False,0.0026645718981423983,-2.717583835603448,2001,"# generated using pymatgen data_Ca2MnGaO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39452900 _cell_length_b 5.63503700 _cell_length_c 15.02717000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnGaO5 _chemical_formula_sum 'Ca8 Mn4 Ga4 O20' _cell_volume 456.80148142 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.51280000 0.02738500 0.39145300 1 Ca Ca1 1 0.48720000 0.97261500 0.89145300 1 Ca Ca2 1 0.01280000 0.47261500 0.39145300 1 Ca Ca3 1 0.98720000 0.52738500 0.89145300 1 Ca Ca4 1 0.01280000 0.47261500 0.10854700 1 Ca Ca5 1 0.51280000 0.02738500 0.10854700 1 Ca Ca6 1 0.48720000 0.97261500 0.60854700 1 Ca Ca7 1 0.98720000 0.52738500 0.60854700 1 Mn Mn8 1 0.50000000 0.50000000 0.50000000 1 Mn Mn9 1 0.00000000 0.00000000 0.50000000 1 Mn Mn10 1 0.00000000 0.00000000 0.00000000 1 Mn Mn11 1 0.50000000 0.50000000 0.00000000 1 Ga Ga12 1 0.04677300 0.93172700 0.25000000 1 Ga Ga13 1 0.95322700 0.06827300 0.75000000 1 Ga Ga14 1 0.45322700 0.43172700 0.75000000 1 Ga Ga15 1 0.54677300 0.56827300 0.25000000 1 O O16 1 0.97047900 0.07140100 0.14307700 1 O O17 1 0.47047900 0.42859900 0.14307700 1 O O18 1 0.90086500 0.62208700 0.25000000 1 O O19 1 0.75568800 0.74316700 0.48629800 1 O O20 1 0.02952100 0.92859900 0.64307700 1 O O21 1 0.09913500 0.37791300 0.75000000 1 O O22 1 0.24431200 0.25683300 0.51370200 1 O O23 1 0.74431200 0.24316700 0.98629800 1 O O24 1 0.25568800 0.75683300 0.48629800 1 O O25 1 0.74431200 0.24316700 0.51370200 1 O O26 1 0.24431200 0.25683300 0.98629800 1 O O27 1 0.25568800 0.75683300 0.01370200 1 O O28 1 0.52952100 0.57140100 0.64307700 1 O O29 1 0.75568800 0.74316700 0.01370200 1 O O30 1 0.59913500 0.12208700 0.75000000 1 O O31 1 0.97047900 0.07140100 0.35692300 1 O O32 1 0.47047900 0.42859900 0.35692300 1 O O33 1 0.40086500 0.87791300 0.25000000 1 O O34 1 0.52952100 0.57140100 0.85692300 1 O O35 1 0.02952100 0.92859900 0.85692300 1 " 630265,mp-630265,False,0.0,-0.6286824900000003,2001,"# generated using pymatgen data_U3(Si3Pd10)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.76309231 _cell_length_b 8.76309231 _cell_length_c 8.76309231 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3(Si3Pd10)2 _chemical_formula_sum 'U3 Si6 Pd20' _cell_volume 475.83585372 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.25000000 0.25000000 0.25000000 1 U U1 1 0.75000000 0.75000000 0.75000000 1 U U2 1 0.00000000 0.00000000 0.00000000 1 Si Si3 1 0.73291800 0.26708200 0.26708200 1 Si Si4 1 0.26708200 0.73291800 0.26708200 1 Si Si5 1 0.26708200 0.73291800 0.73291800 1 Si Si6 1 0.73291800 0.73291800 0.26708200 1 Si Si7 1 0.73291800 0.26708200 0.73291800 1 Si Si8 1 0.26708200 0.26708200 0.73291800 1 Pd Pd9 1 0.00000000 0.65384600 0.00000000 1 Pd Pd10 1 0.38307700 0.85077000 0.38307700 1 Pd Pd11 1 0.00000000 0.65384600 0.34615400 1 Pd Pd12 1 0.34615400 0.00000000 0.00000000 1 Pd Pd13 1 0.65384600 0.34615400 0.00000000 1 Pd Pd14 1 0.61692300 0.14923000 0.61692300 1 Pd Pd15 1 0.65384600 0.00000000 0.34615400 1 Pd Pd16 1 0.85077000 0.38307700 0.38307700 1 Pd Pd17 1 0.34615400 0.00000000 0.65384600 1 Pd Pd18 1 0.38307700 0.38307700 0.38307700 1 Pd Pd19 1 0.00000000 0.00000000 0.65384600 1 Pd Pd20 1 0.00000000 0.00000000 0.34615400 1 Pd Pd21 1 0.61692300 0.61692300 0.61692300 1 Pd Pd22 1 0.14923000 0.61692300 0.61692300 1 Pd Pd23 1 0.61692300 0.61692300 0.14923000 1 Pd Pd24 1 0.34615400 0.65384600 0.00000000 1 Pd Pd25 1 0.00000000 0.34615400 0.00000000 1 Pd Pd26 1 0.38307700 0.38307700 0.85077000 1 Pd Pd27 1 0.00000000 0.34615400 0.65384600 1 Pd Pd28 1 0.65384600 0.00000000 0.00000000 1 " 630234,mp-630234,False,0.24965023494706085,-2.2754499567460327,2001,"# generated using pymatgen data_Li2Ti3(BiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.68345754 _cell_length_b 16.68345754 _cell_length_c 5.71900800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 160.28982515 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ti3(BiO3)4 _chemical_formula_sum 'Li4 Ti6 Bi8 O24' _cell_volume 536.85970371 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.92664400 0.56377700 0.22887100 1 Li Li1 1 0.56377700 0.92664400 0.77112900 1 Li Li2 1 0.42664400 0.06377700 0.27112900 1 Li Li3 1 0.06377700 0.42664400 0.72887100 1 Ti Ti4 1 0.36590500 0.60278300 0.97988100 1 Ti Ti5 1 0.01173100 0.01173100 0.50000000 1 Ti Ti6 1 0.60278300 0.36590500 0.02011900 1 Ti Ti7 1 0.10278300 0.86590500 0.47988100 1 Ti Ti8 1 0.86590500 0.10278300 0.52011900 1 Ti Ti9 1 0.51173100 0.51173100 0.00000000 1 Bi Bi10 1 0.31934500 0.74321800 0.37283600 1 Bi Bi11 1 0.93220100 0.05724200 0.03032100 1 Bi Bi12 1 0.05724200 0.93220100 0.96967900 1 Bi Bi13 1 0.43220100 0.55724200 0.46967900 1 Bi Bi14 1 0.24321800 0.81934500 0.87283600 1 Bi Bi15 1 0.81934500 0.24321800 0.12716400 1 Bi Bi16 1 0.55724200 0.43220100 0.53032100 1 Bi Bi17 1 0.74321800 0.31934500 0.62716400 1 O O18 1 0.01188100 0.52926200 0.26139400 1 O O19 1 0.45620700 0.57145200 0.91933000 1 O O20 1 0.33862700 0.09211700 0.22087200 1 O O21 1 0.59211700 0.83862700 0.72087200 1 O O22 1 0.75388800 0.78007300 0.24797500 1 O O23 1 0.83862700 0.59211700 0.27912800 1 O O24 1 0.09211700 0.33862700 0.77912800 1 O O25 1 0.07145200 0.95620700 0.41933000 1 O O26 1 0.86027700 0.65090000 0.75835100 1 O O27 1 0.65090000 0.86027700 0.24164900 1 O O28 1 0.57145200 0.45620700 0.08067000 1 O O29 1 0.33006000 0.68241200 0.02498500 1 O O30 1 0.51188100 0.02926200 0.23860600 1 O O31 1 0.36027700 0.15090000 0.74164900 1 O O32 1 0.78007300 0.75388800 0.75202500 1 O O33 1 0.18241200 0.83006000 0.52498500 1 O O34 1 0.25388800 0.28007300 0.25202500 1 O O35 1 0.83006000 0.18241200 0.47501500 1 O O36 1 0.52926200 0.01188100 0.73860600 1 O O37 1 0.95620700 0.07145200 0.58067000 1 O O38 1 0.15090000 0.36027700 0.25835100 1 O O39 1 0.02926200 0.51188100 0.76139400 1 O O40 1 0.28007300 0.25388800 0.74797500 1 O O41 1 0.68241200 0.33006000 0.97501500 1 " 629690,mp-629690,False,0.0,-0.721814869431818,2001,"# generated using pymatgen data_Bi2(PbS2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18924283 _cell_length_b 7.18924283 _cell_length_c 21.06577611 _cell_angle_alpha 87.72590314 _cell_angle_beta 87.72590314 _cell_angle_gamma 33.37394815 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2(PbS2)3 _chemical_formula_sum 'Bi4 Pb6 S12' _cell_volume 598.42996173 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.40366900 0.40366900 0.13502200 1 Bi Bi1 1 0.86091100 0.86091100 0.55004200 1 Bi Bi2 1 0.13908900 0.13908900 0.44995800 1 Bi Bi3 1 0.59633100 0.59633100 0.86497800 1 Pb Pb4 1 0.58205400 0.58205400 0.63430900 1 Pb Pb5 1 0.41794600 0.41794600 0.36569100 1 Pb Pb6 1 0.86548600 0.86548600 0.95407300 1 Pb Pb7 1 0.67345200 0.67345200 0.23839200 1 Pb Pb8 1 0.13451400 0.13451400 0.04592700 1 Pb Pb9 1 0.32654800 0.32654800 0.76160800 1 S S10 1 0.31514900 0.31514900 0.25042500 1 S S11 1 0.76711000 0.76711000 0.10138700 1 S S12 1 0.76486500 0.76486500 0.41533000 1 S S13 1 0.94145800 0.94145800 0.66341500 1 S S14 1 0.68485100 0.68485100 0.74957500 1 S S15 1 0.23513500 0.23513500 0.58467000 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.23289000 0.23289000 0.89861300 1 S S18 1 0.05854200 0.05854200 0.33658500 1 S S19 1 0.03464900 0.03464900 0.16443600 1 S S20 1 0.50000000 0.50000000 0.50000000 1 S S21 1 0.96535100 0.96535100 0.83556400 1 " 629511,mp-629511,False,0.0,-1.678904985625,2001,"# generated using pymatgen data_Ce2SbS5Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48691100 _cell_length_b 8.85921500 _cell_length_c 17.73000800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2SbS5Br _chemical_formula_sum 'Ce8 Sb4 S20 Br4' _cell_volume 861.85079956 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.77687900 0.02970600 1 Ce Ce1 1 0.75000000 0.72312100 0.52970600 1 Ce Ce2 1 0.75000000 0.22312100 0.97029400 1 Ce Ce3 1 0.25000000 0.84495200 0.29970700 1 Ce Ce4 1 0.75000000 0.65504800 0.79970700 1 Ce Ce5 1 0.25000000 0.34495200 0.20029300 1 Ce Ce6 1 0.25000000 0.27687900 0.47029400 1 Ce Ce7 1 0.75000000 0.15504800 0.70029300 1 Sb Sb8 1 0.75000000 0.51350600 0.32880200 1 Sb Sb9 1 0.75000000 0.01350600 0.17119800 1 Sb Sb10 1 0.25000000 0.98649400 0.82880200 1 Sb Sb11 1 0.25000000 0.48649400 0.67119800 1 S S12 1 0.44073500 0.65537300 0.17325800 1 S S13 1 0.94073500 0.34462700 0.82674200 1 S S14 1 0.94073500 0.84462700 0.67325800 1 S S15 1 0.75000000 0.97975700 0.84482900 1 S S16 1 0.75000000 0.47975700 0.65517100 1 S S17 1 0.25000000 0.02024300 0.15517100 1 S S18 1 0.75000000 0.92523900 0.04109400 1 S S19 1 0.44073500 0.15537300 0.32674200 1 S S20 1 0.25000000 0.07476100 0.95890600 1 S S21 1 0.25000000 0.52024300 0.34482900 1 S S22 1 0.75000000 0.78717000 0.35758200 1 S S23 1 0.75000000 0.42523900 0.45890600 1 S S24 1 0.05926500 0.15537300 0.32674200 1 S S25 1 0.25000000 0.71283000 0.85758200 1 S S26 1 0.75000000 0.28717000 0.14241800 1 S S27 1 0.25000000 0.21283000 0.64241800 1 S S28 1 0.05926500 0.65537300 0.17325800 1 S S29 1 0.55926500 0.84462700 0.67325800 1 S S30 1 0.25000000 0.57476100 0.54109400 1 S S31 1 0.55926500 0.34462700 0.82674200 1 Br Br32 1 0.25000000 0.40365900 0.02794300 1 Br Br33 1 0.25000000 0.90365900 0.47205700 1 Br Br34 1 0.75000000 0.59634100 0.97205700 1 Br Br35 1 0.75000000 0.09634100 0.52794300 1 " 629476,mp-629476,False,0.14856827734375067,-0.9857951662304689,2001,"# generated using pymatgen data_RuC3SeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.02854520 _cell_length_b 9.02854520 _cell_length_c 9.02854520 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural RuC3SeO3 _chemical_formula_sum 'Ru4 C12 Se4 O12' _cell_volume 566.54112249 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ru Ru0 1 0.73759900 0.73759900 0.73759900 1 Ru Ru1 1 0.00000000 0.26240100 0.00000000 1 Ru Ru2 1 0.00000000 0.00000000 0.26240100 1 Ru Ru3 1 0.26240100 0.00000000 0.00000000 1 C C4 1 0.18965800 0.44110300 0.00000000 1 C C5 1 0.81034200 0.81034200 0.25144500 1 C C6 1 0.44110300 0.00000000 0.18965800 1 C C7 1 0.55889700 0.74855500 0.55889700 1 C C8 1 0.44110300 0.18965800 0.00000000 1 C C9 1 0.00000000 0.18965800 0.44110300 1 C C10 1 0.18965800 0.00000000 0.44110300 1 C C11 1 0.55889700 0.55889700 0.74855500 1 C C12 1 0.00000000 0.44110300 0.18965800 1 C C13 1 0.81034200 0.25144500 0.81034200 1 C C14 1 0.25144500 0.81034200 0.81034200 1 C C15 1 0.74855500 0.55889700 0.55889700 1 Se Se16 1 0.00000000 0.00000000 0.76290200 1 Se Se17 1 0.00000000 0.76290200 0.00000000 1 Se Se18 1 0.76290200 0.00000000 0.00000000 1 Se Se19 1 0.23709800 0.23709800 0.23709800 1 O O20 1 0.54966200 0.30310800 0.00000000 1 O O21 1 0.30310800 0.00000000 0.54966200 1 O O22 1 0.75344600 0.45033800 0.45033800 1 O O23 1 0.45033800 0.75344600 0.45033800 1 O O24 1 0.00000000 0.54966200 0.30310800 1 O O25 1 0.69689200 0.24655400 0.69689200 1 O O26 1 0.69689200 0.69689200 0.24655400 1 O O27 1 0.45033800 0.45033800 0.75344600 1 O O28 1 0.54966200 0.00000000 0.30310800 1 O O29 1 0.00000000 0.30310800 0.54966200 1 O O30 1 0.30310800 0.54966200 0.00000000 1 O O31 1 0.24655400 0.69689200 0.69689200 1 " 629443,mp-629443,False,0.0,-1.4737934461458329,2001,"# generated using pymatgen data_Li2EuGeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04132579 _cell_length_b 6.04132579 _cell_length_c 6.04132579 _cell_angle_alpha 114.09514191 _cell_angle_beta 114.09514191 _cell_angle_gamma 100.57333498 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2EuGeS4 _chemical_formula_sum 'Li2 Eu1 Ge1 S4' _cell_volume 166.73528247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.75000000 0.50000000 1 Li Li1 1 0.75000000 0.25000000 0.50000000 1 Eu Eu2 1 0.50000000 0.50000000 0.00000000 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 S S4 1 0.03309700 0.03309700 0.39726400 1 S S5 1 0.63583300 0.63583300 0.60273600 1 S S6 1 0.96690300 0.36416700 0.00000000 1 S S7 1 0.36416700 0.96690300 0.00000000 1 " 628810,mp-628810,False,0.010705219722215276,-1.2870769372465272,2001,"# generated using pymatgen data_K2EuGeSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.06573000 _cell_length_b 9.01219100 _cell_length_c 11.91041022 _cell_angle_alpha 88.76802089 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2EuGeSe5 _chemical_formula_sum 'K8 Eu4 Ge4 Se20' _cell_volume 1080.19454689 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.80011600 0.46069700 0.05678800 1 K K1 1 0.05579200 0.12574000 0.19986800 1 K K2 1 0.69988400 0.96069700 0.05678800 1 K K3 1 0.55579200 0.37426000 0.80013200 1 K K4 1 0.30011600 0.03930300 0.94321200 1 K K5 1 0.19988400 0.53930300 0.94321200 1 K K6 1 0.94420800 0.87426000 0.80013200 1 K K7 1 0.44420800 0.62574000 0.19986800 1 Eu Eu8 1 0.27216500 0.10597700 0.51728200 1 Eu Eu9 1 0.72783500 0.89402300 0.48271800 1 Eu Eu10 1 0.77216500 0.39402300 0.48271800 1 Eu Eu11 1 0.22783500 0.60597700 0.51728200 1 Ge Ge12 1 0.52123400 0.20771400 0.25292300 1 Ge Ge13 1 0.47876600 0.79228600 0.74707700 1 Ge Ge14 1 0.97876600 0.70771400 0.25292300 1 Ge Ge15 1 0.02123400 0.29228600 0.74707700 1 Se Se16 1 0.43379100 0.83726500 0.41391000 1 Se Se17 1 0.75425600 0.64124500 0.29143900 1 Se Se18 1 0.53525100 0.63746600 0.59092600 1 Se Se19 1 0.74574400 0.14124500 0.29143900 1 Se Se20 1 0.86732600 0.50075200 0.75159100 1 Se Se21 1 0.46474900 0.36253400 0.40907400 1 Se Se22 1 0.25425600 0.85875500 0.70856100 1 Se Se23 1 0.98703200 0.19352300 0.93025500 1 Se Se24 1 0.56620900 0.16273500 0.58609000 1 Se Se25 1 0.51296800 0.69352300 0.93025500 1 Se Se26 1 0.96474900 0.13746600 0.59092600 1 Se Se27 1 0.03525100 0.86253400 0.40907400 1 Se Se28 1 0.36732600 0.99924800 0.24840900 1 Se Se29 1 0.48703200 0.30647700 0.06974500 1 Se Se30 1 0.13267400 0.49924800 0.24840900 1 Se Se31 1 0.24574400 0.35875500 0.70856100 1 Se Se32 1 0.01296800 0.80647700 0.06974500 1 Se Se33 1 0.06620900 0.33726500 0.41391000 1 Se Se34 1 0.93379100 0.66273500 0.58609000 1 Se Se35 1 0.63267400 0.00075200 0.75159100 1 " 628804,mp-628804,False,0.0,-1.3512852250243048,2001,"# generated using pymatgen data_K2EuSiSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.96881600 _cell_length_b 9.06010300 _cell_length_c 11.87941204 _cell_angle_alpha 87.78973171 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2EuSiSe5 _chemical_formula_sum 'K8 Eu4 Si4 Se20' _cell_volume 1072.13243483 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.19997900 0.54354900 0.93811500 1 K K1 1 0.94159900 0.87324500 0.80066700 1 K K2 1 0.55840100 0.37324500 0.80066700 1 K K3 1 0.80002100 0.45645100 0.06188500 1 K K4 1 0.30002100 0.04354900 0.93811500 1 K K5 1 0.69997900 0.95645100 0.06188500 1 K K6 1 0.44159900 0.62675500 0.19933300 1 K K7 1 0.05840100 0.12675500 0.19933300 1 Eu Eu8 1 0.22861100 0.60439900 0.51684000 1 Eu Eu9 1 0.27138900 0.10439900 0.51684000 1 Eu Eu10 1 0.72861100 0.89560100 0.48316000 1 Eu Eu11 1 0.77138900 0.39560100 0.48316000 1 Si Si12 1 0.47820800 0.79095300 0.74657200 1 Si Si13 1 0.52179200 0.20904700 0.25342800 1 Si Si14 1 0.02179200 0.29095300 0.74657200 1 Si Si15 1 0.97820800 0.70904700 0.25342800 1 Se Se16 1 0.24064500 0.35150700 0.71153300 1 Se Se17 1 0.62372700 0.99242700 0.75455700 1 Se Se18 1 0.96357900 0.14370000 0.59907700 1 Se Se19 1 0.37627300 0.00757300 0.24544300 1 Se Se20 1 0.46357900 0.35630000 0.40092300 1 Se Se21 1 0.48664200 0.30878600 0.07699600 1 Se Se22 1 0.25935500 0.85150700 0.71153300 1 Se Se23 1 0.43570000 0.83909700 0.41479500 1 Se Se24 1 0.03642100 0.85630000 0.40092300 1 Se Se25 1 0.01335800 0.80878600 0.07699600 1 Se Se26 1 0.51335800 0.69121400 0.92300400 1 Se Se27 1 0.75935500 0.64849300 0.28846700 1 Se Se28 1 0.12372700 0.50757300 0.24544300 1 Se Se29 1 0.93570000 0.66090300 0.58520500 1 Se Se30 1 0.74064500 0.14849300 0.28846700 1 Se Se31 1 0.56430000 0.16090300 0.58520500 1 Se Se32 1 0.98664200 0.19121400 0.92300400 1 Se Se33 1 0.06430000 0.33909700 0.41479500 1 Se Se34 1 0.53642100 0.64370000 0.59907700 1 Se Se35 1 0.87627300 0.49242700 0.75455700 1 " 628715,mp-628715,False,0.005997738571428712,-1.2383002458154755,2001,"# generated using pymatgen data_KEuPSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93935300 _cell_length_b 7.04538200 _cell_length_c 17.60990600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEuPSe4 _chemical_formula_sum 'K4 Eu4 P4 Se16' _cell_volume 860.95522006 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.02351300 0.25000000 0.28647000 1 K K1 1 0.47648700 0.25000000 0.78647000 1 K K2 1 0.52351300 0.75000000 0.21353000 1 K K3 1 0.97648700 0.75000000 0.71353000 1 Eu Eu4 1 0.28936900 0.25000000 0.52462400 1 Eu Eu5 1 0.71063100 0.75000000 0.47537600 1 Eu Eu6 1 0.78936900 0.75000000 0.97537600 1 Eu Eu7 1 0.21063100 0.25000000 0.02462400 1 P P8 1 0.22091600 0.75000000 0.40335500 1 P P9 1 0.27908400 0.75000000 0.90335500 1 P P10 1 0.77908400 0.25000000 0.59664500 1 P P11 1 0.72091600 0.25000000 0.09664500 1 Se Se12 1 0.46369400 0.25000000 0.17213200 1 Se Se13 1 0.53630600 0.75000000 0.82786800 1 Se Se14 1 0.40689600 0.49559700 0.38022000 1 Se Se15 1 0.90689600 0.50440300 0.11978000 1 Se Se16 1 0.96369400 0.75000000 0.32786800 1 Se Se17 1 0.59310400 0.50440300 0.61978000 1 Se Se18 1 0.09310400 0.00440300 0.88022000 1 Se Se19 1 0.03630600 0.25000000 0.67213200 1 Se Se20 1 0.40689600 0.00440300 0.38022000 1 Se Se21 1 0.90689600 0.99559700 0.11978000 1 Se Se22 1 0.35251900 0.75000000 0.02765700 1 Se Se23 1 0.14748100 0.75000000 0.52765700 1 Se Se24 1 0.64748100 0.25000000 0.97234300 1 Se Se25 1 0.59310400 0.99559700 0.61978000 1 Se Se26 1 0.85251900 0.25000000 0.47234300 1 Se Se27 1 0.09310400 0.49559700 0.88022000 1 " 24145,mp-24145,False,0.27331774302631473,-0.9691634940350874,2001,"# generated using pymatgen data_CuP2H8CN2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30005858 _cell_length_b 7.30005858 _cell_length_c 8.29302815 _cell_angle_alpha 81.94611131 _cell_angle_beta 81.94611131 _cell_angle_gamma 62.78595316 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP2H8CN2O5 _chemical_formula_sum 'Cu2 P4 H16 C2 N4 O10' _cell_volume 387.69148941 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 P P2 1 0.70477100 0.94935300 0.79726200 1 P P3 1 0.05064700 0.29522900 0.70273800 1 P P4 1 0.29522900 0.05064700 0.20273800 1 P P5 1 0.94935300 0.70477100 0.29726200 1 H H6 1 0.48907200 0.38037000 0.87524300 1 H H7 1 0.61963000 0.51092800 0.62475700 1 H H8 1 0.51092800 0.61963000 0.12475700 1 H H9 1 0.38037000 0.48907200 0.37524300 1 H H10 1 0.23744200 0.53713800 0.95364800 1 H H11 1 0.46286200 0.76255800 0.54635200 1 H H12 1 0.76255800 0.46286200 0.04635200 1 H H13 1 0.53713800 0.23744200 0.45364800 1 H H14 1 0.50246100 0.96777200 0.83199000 1 H H15 1 0.03222800 0.49753900 0.66801000 1 H H16 1 0.49753900 0.03222800 0.16801000 1 H H17 1 0.96777200 0.50246100 0.33199000 1 H H18 1 0.83114600 0.73763000 0.83810300 1 H H19 1 0.26237000 0.16885400 0.66189700 1 H H20 1 0.16885400 0.26237000 0.16189700 1 H H21 1 0.73763000 0.83114600 0.33810300 1 C C22 1 0.33156300 0.66843700 0.75000000 1 C C23 1 0.66843700 0.33156300 0.25000000 1 N N24 1 0.34931000 0.50522600 0.85861800 1 N N25 1 0.49477400 0.65069000 0.64138200 1 N N26 1 0.65069000 0.49477400 0.14138200 1 N N27 1 0.50522600 0.34931000 0.35861800 1 O O28 1 0.72818900 0.07897900 0.91655000 1 O O29 1 0.92102100 0.27181100 0.58345000 1 O O30 1 0.27181100 0.92102100 0.08345000 1 O O31 1 0.07897900 0.72818900 0.41655000 1 O O32 1 0.73437500 0.00411900 0.61335800 1 O O33 1 0.99588100 0.26562500 0.88664200 1 O O34 1 0.26562500 0.99588100 0.38664200 1 O O35 1 0.00411900 0.73437500 0.11335800 1 O O36 1 0.16441900 0.83558100 0.75000000 1 O O37 1 0.83558100 0.16441900 0.25000000 1 " 505732,mp-505732,False,0.09576355092104993,-0.2338081653947364,2001,"# generated using pymatgen data_FeCoH18(CN2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34049152 _cell_length_b 7.34049152 _cell_length_c 7.34049177 _cell_angle_alpha 97.61974002 _cell_angle_beta 97.61974002 _cell_angle_gamma 97.61973782 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCoH18(CN2)6 _chemical_formula_sum 'Fe1 Co1 H18 C6 N12' _cell_volume 384.00511710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Co Co1 1 0.50000000 0.50000000 0.50000000 1 H H2 1 0.79447100 0.55094300 0.34714500 1 H H3 1 0.34714500 0.79447100 0.55094300 1 H H4 1 0.55094300 0.34714500 0.79447100 1 H H5 1 0.20552900 0.44905700 0.65285500 1 H H6 1 0.65285500 0.20552900 0.44905700 1 H H7 1 0.44905700 0.65285500 0.20552900 1 H H8 1 0.83997200 0.65478400 0.56421100 1 H H9 1 0.56421100 0.83997200 0.65478400 1 H H10 1 0.65478400 0.56421100 0.83997200 1 H H11 1 0.16002800 0.34521600 0.43578900 1 H H12 1 0.43578900 0.16002800 0.34521600 1 H H13 1 0.34521600 0.43578900 0.16002800 1 H H14 1 0.72669000 0.75414000 0.40583400 1 H H15 1 0.40583400 0.72669000 0.75414000 1 H H16 1 0.75414000 0.40583400 0.72669000 1 H H17 1 0.27331000 0.24586000 0.59416600 1 H H18 1 0.59416600 0.27331000 0.24586000 1 H H19 1 0.24586000 0.59416600 0.27331000 1 C C20 1 0.87446000 0.04908300 0.77098900 1 C C21 1 0.77098900 0.87446000 0.04908300 1 C C22 1 0.04908300 0.77098900 0.87446000 1 C C23 1 0.12554000 0.95091700 0.22901100 1 C C24 1 0.22901100 0.12554000 0.95091700 1 C C25 1 0.95091700 0.22901100 0.12554000 1 N N26 1 0.79244800 0.07520900 0.62999100 1 N N27 1 0.62999100 0.79244800 0.07520900 1 N N28 1 0.07520900 0.62999100 0.79244800 1 N N29 1 0.20755200 0.92479100 0.37000900 1 N N30 1 0.37000900 0.20755200 0.92479100 1 N N31 1 0.92479100 0.37000900 0.20755200 1 N N32 1 0.73886100 0.62823100 0.44868600 1 N N33 1 0.44868600 0.73886100 0.62823100 1 N N34 1 0.62823100 0.44868600 0.73886100 1 N N35 1 0.26113900 0.37176900 0.55131400 1 N N36 1 0.55131400 0.26113900 0.37176900 1 N N37 1 0.37176900 0.55131400 0.26113900 1 " 6580,mp-6580,False,4.532533333279076e-05,-2.5738814433333346,2001,"# generated using pymatgen data_Ba3NdRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01184509 _cell_length_b 6.01184509 _cell_length_c 14.91353468 _cell_angle_alpha 89.71606995 _cell_angle_beta 89.71606995 _cell_angle_gamma 120.00901375 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3NdRu2O9 _chemical_formula_sum 'Ba6 Nd2 Ru4 O18' _cell_volume 466.73029621 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33531800 0.66819500 0.89782500 1 Ba Ba1 1 0.00040400 0.99959600 0.25000000 1 Ba Ba2 1 0.66468200 0.33180500 0.10217500 1 Ba Ba3 1 0.33180500 0.66468200 0.60217500 1 Ba Ba4 1 0.66819500 0.33531800 0.39782500 1 Ba Ba5 1 0.99959600 0.00040400 0.75000000 1 Nd Nd6 1 0.00000000 0.00000000 0.00000000 1 Nd Nd7 1 0.00000000 0.00000000 0.50000000 1 Ru Ru8 1 0.32780600 0.66132300 0.16628800 1 Ru Ru9 1 0.33867700 0.67219400 0.33371200 1 Ru Ru10 1 0.67219400 0.33867700 0.83371200 1 Ru Ru11 1 0.66132300 0.32780600 0.66628800 1 O O12 1 0.83430300 0.65460700 0.90373600 1 O O13 1 0.34539300 0.16569700 0.59626400 1 O O14 1 0.16569700 0.34539300 0.09626400 1 O O15 1 0.65460700 0.83430300 0.40373600 1 O O16 1 0.36962300 0.19005000 0.91224800 1 O O17 1 0.80995000 0.63037700 0.58775200 1 O O18 1 0.63037700 0.80995000 0.08775200 1 O O19 1 0.19005000 0.36962300 0.41224800 1 O O20 1 0.83446100 0.18905500 0.90678800 1 O O21 1 0.81094500 0.16553900 0.59321200 1 O O22 1 0.16553900 0.81094500 0.09321200 1 O O23 1 0.18905500 0.83446100 0.40678800 1 O O24 1 0.49088000 0.50912000 0.25000000 1 O O25 1 0.50912000 0.49088000 0.75000000 1 O O26 1 0.01904800 0.50830200 0.25361300 1 O O27 1 0.49169800 0.98095200 0.24638700 1 O O28 1 0.98095200 0.49169800 0.74638700 1 O O29 1 0.50830200 0.01904800 0.75361300 1 " 1205295,mp-1205295,False,0.0203247454999973,-0.8056819079999997,2001,"# generated using pymatgen data_Yb2PbAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.24822100 _cell_length_b 8.24822100 _cell_length_c 3.61066700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2PbAu2 _chemical_formula_sum 'Yb4 Pb2 Au4' _cell_volume 245.64504840 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.32722400 0.82722400 0.00000000 1 Yb Yb1 1 0.67277600 0.17277600 0.00000000 1 Yb Yb2 1 0.82722400 0.67277600 0.00000000 1 Yb Yb3 1 0.17277600 0.32722400 0.00000000 1 Pb Pb4 1 0.00000000 0.00000000 0.50000000 1 Pb Pb5 1 0.50000000 0.50000000 0.50000000 1 Au Au6 1 0.37627400 0.12372600 0.50000000 1 Au Au7 1 0.62372600 0.87627400 0.50000000 1 Au Au8 1 0.87627400 0.37627400 0.50000000 1 Au Au9 1 0.12372600 0.62372600 0.50000000 1 " 19402,mp-19402,False,0.0068240330882423095,-1.9711553416666674,2001,"# generated using pymatgen data_V4Ag2O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61100379 _cell_length_b 7.98057293 _cell_length_c 8.12519215 _cell_angle_alpha 73.29600036 _cell_angle_beta 77.16110779 _cell_angle_gamma 76.92436537 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4Ag2O11 _chemical_formula_sum 'V4 Ag2 O11' _cell_volume 215.33270560 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.63432100 0.15507100 0.57628500 1 V V1 1 0.36567800 0.84492800 0.42371400 1 V V2 1 0.85418300 0.13883900 0.15279200 1 V V3 1 0.14581500 0.86116200 0.84720800 1 Ag Ag4 1 0.88054500 0.50692600 0.73198300 1 Ag Ag5 1 0.11945400 0.49307300 0.26801800 1 O O6 1 0.50138700 0.31672200 0.68050700 1 O O7 1 0.49861500 0.68327900 0.31949300 1 O O8 1 0.68462600 0.27651800 0.35423100 1 O O9 1 0.31537500 0.72348200 0.64576900 1 O O10 1 0.82325900 0.33662100 0.01686200 1 O O11 1 0.17674300 0.66338000 0.98313700 1 O O12 1 0.00000000 0.00000000 0.00000000 1 O O13 1 0.34911100 0.08207400 0.21970600 1 O O14 1 0.83515500 0.91958600 0.41010400 1 O O15 1 0.16484600 0.08041400 0.58989500 1 O O16 1 0.65089000 0.91792700 0.78029300 1 " 1205232,mp-1205232,False,0.658641694583336,-1.5818402343750009,2001,"# generated using pymatgen data_BaSi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37603000 _cell_length_b 7.83575300 _cell_length_c 16.00950900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi2O9 _chemical_formula_sum 'Ba4 Si8 O36' _cell_volume 674.40446015 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.81974200 0.25000000 0.01865900 1 Ba Ba1 1 0.31974200 0.25000000 0.48134100 1 Ba Ba2 1 0.18025800 0.75000000 0.98134100 1 Ba Ba3 1 0.68025800 0.75000000 0.51865900 1 Si Si4 1 0.68564700 0.04282000 0.29905900 1 Si Si5 1 0.18564700 0.45718000 0.20094100 1 Si Si6 1 0.31435300 0.54282000 0.70094100 1 Si Si7 1 0.81435300 0.95718000 0.79905900 1 Si Si8 1 0.31435300 0.95718000 0.70094100 1 Si Si9 1 0.81435300 0.54282000 0.79905900 1 Si Si10 1 0.68564700 0.45718000 0.29905900 1 Si Si11 1 0.18564700 0.04282000 0.20094100 1 O O12 1 0.93757600 0.97350600 0.25193400 1 O O13 1 0.43757600 0.52649400 0.24806600 1 O O14 1 0.06242400 0.47350600 0.74806600 1 O O15 1 0.56242400 0.02649400 0.75193400 1 O O16 1 0.06242400 0.02649400 0.74806600 1 O O17 1 0.56242400 0.47350600 0.75193400 1 O O18 1 0.93757600 0.52649400 0.25193400 1 O O19 1 0.43757600 0.97350600 0.24806600 1 O O20 1 0.66807800 0.98371700 0.39628100 1 O O21 1 0.16807800 0.51628300 0.10371900 1 O O22 1 0.33192200 0.48371700 0.60371900 1 O O23 1 0.83192200 0.01628300 0.89628100 1 O O24 1 0.33192200 0.01628300 0.60371900 1 O O25 1 0.83192200 0.48371700 0.89628100 1 O O26 1 0.66807800 0.51628300 0.39628100 1 O O27 1 0.16807800 0.98371700 0.10371900 1 O O28 1 0.67721300 0.25000000 0.29111000 1 O O29 1 0.17721300 0.25000000 0.20889000 1 O O30 1 0.32278700 0.75000000 0.70889000 1 O O31 1 0.82278700 0.75000000 0.79111000 1 O O32 1 0.81682900 0.25000000 0.45304300 1 O O33 1 0.31682900 0.25000000 0.04695700 1 O O34 1 0.18317100 0.75000000 0.54695700 1 O O35 1 0.68317100 0.75000000 0.95304300 1 O O36 1 0.63440900 0.88972200 0.08589500 1 O O37 1 0.13440900 0.61027800 0.41410500 1 O O38 1 0.36559100 0.38972200 0.91410500 1 O O39 1 0.86559100 0.11027800 0.58589500 1 O O40 1 0.36559100 0.11027800 0.91410500 1 O O41 1 0.86559100 0.38972200 0.58589500 1 O O42 1 0.63440900 0.61027800 0.08589500 1 O O43 1 0.13440900 0.88972200 0.41410500 1 O O44 1 0.79740200 0.25000000 0.62401000 1 O O45 1 0.29740200 0.25000000 0.87599000 1 O O46 1 0.20259800 0.75000000 0.37599000 1 O O47 1 0.70259800 0.75000000 0.12401000 1 " 21500,mp-21500,False,0.009263871000001256,-0.36523367100000004,2001,"# generated using pymatgen data_Yb2InCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51486100 _cell_length_b 7.51486100 _cell_length_c 3.73790000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2InCu2 _chemical_formula_sum 'Yb4 In2 Cu4' _cell_volume 211.09093449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.67691000 0.17691000 0.50000000 1 Yb Yb1 1 0.17691000 0.32309000 0.50000000 1 Yb Yb2 1 0.82309000 0.67691000 0.50000000 1 Yb Yb3 1 0.32309000 0.82309000 0.50000000 1 In In4 1 0.00000000 0.00000000 0.00000000 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Cu Cu6 1 0.11700100 0.61700100 0.00000000 1 Cu Cu7 1 0.61700100 0.88299900 0.00000000 1 Cu Cu8 1 0.38299900 0.11700100 0.00000000 1 Cu Cu9 1 0.88299900 0.38299900 0.00000000 1 " 1197753,mp-1197753,False,0.16504145107843193,-0.12821960000000007,2001,"# generated using pymatgen data_CuNiH16(CN)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91085972 _cell_length_b 7.82184099 _cell_length_c 8.19127827 _cell_angle_alpha 106.52502963 _cell_angle_beta 91.86393445 _cell_angle_gamma 107.60090392 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuNiH16(CN)8 _chemical_formula_sum 'Cu1 Ni1 H16 C8 N8' _cell_volume 401.20498522 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.50000000 0.50000000 0.50000000 1 H H2 1 0.72006000 0.63867100 0.22290200 1 H H3 1 0.27994000 0.36132900 0.77709800 1 H H4 1 0.60187500 0.71265000 0.07144400 1 H H5 1 0.39812500 0.28735000 0.92855600 1 H H6 1 0.66294600 0.94890600 0.36026000 1 H H7 1 0.33705400 0.05109400 0.63974000 1 H H8 1 0.92627500 0.96757700 0.37594300 1 H H9 1 0.07372500 0.03242300 0.62405700 1 H H10 1 0.86821200 0.63738300 0.93916100 1 H H11 1 0.13178800 0.36261700 0.06083900 1 H H12 1 0.03277000 0.73690600 0.11772300 1 H H13 1 0.96723000 0.26309400 0.88227700 1 H H14 1 0.70999800 0.09216400 0.14406500 1 H H15 1 0.29000200 0.90783600 0.85593500 1 H H16 1 0.92159800 0.21244300 0.27779900 1 H H17 1 0.07840200 0.78755700 0.72220100 1 C C18 1 0.74259700 0.74600900 0.15665100 1 C C19 1 0.25740300 0.25399100 0.84334900 1 C C20 1 0.79106400 0.93970600 0.28653700 1 C C21 1 0.20893600 0.06029400 0.71346300 1 C C22 1 0.69509900 0.43525800 0.60522300 1 C C23 1 0.30490100 0.56474200 0.39477700 1 C C24 1 0.58308200 0.72769800 0.67193000 1 C C25 1 0.41691800 0.27230200 0.32807000 1 N N26 1 0.81918900 0.40211200 0.68162500 1 N N27 1 0.18081100 0.59788800 0.31837500 1 N N28 1 0.64082100 0.87003100 0.78614800 1 N N29 1 0.35917900 0.12996900 0.21385200 1 N N30 1 0.91200100 0.74832000 0.05060600 1 N N31 1 0.08799900 0.25168000 0.94939400 1 N N32 1 0.84204400 0.08254100 0.19488500 1 N N33 1 0.15795600 0.91745900 0.80511500 1 " 5848,mp-5848,False,0.0,-0.8389784949999992,2001,"# generated using pymatgen data_ErZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.79610796 _cell_length_b 8.79610796 _cell_length_c 8.79610796 _cell_angle_alpha 151.94869653 _cell_angle_beta 151.94869653 _cell_angle_gamma 40.08822727 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErZrSb _chemical_formula_sum 'Er2 Zr2 Sb2' _cell_volume 150.21184009 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.67623600 0.67623600 0.00000000 1 Er Er1 1 0.32376400 0.32376400 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.50000000 1 Sb Sb4 1 0.13459100 0.13459100 0.00000000 1 Sb Sb5 1 0.86540900 0.86540900 0.00000000 1 " 1199645,mp-1199645,False,0.19723240980769408,-1.4889961221816987,2001,"# generated using pymatgen data_Mn2As2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.33451500 _cell_length_b 6.68402800 _cell_length_c 9.61199761 _cell_angle_alpha 51.98643289 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2As2O9 _chemical_formula_sum 'Mn8 As8 O36' _cell_volume 725.58232933 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.38904400 0.16480100 0.09275800 1 Mn Mn1 1 0.11095600 0.16480100 0.59275800 1 Mn Mn2 1 0.61095600 0.83519900 0.90724200 1 Mn Mn3 1 0.88904400 0.83519900 0.40724200 1 Mn Mn4 1 0.74737300 0.31890600 0.13543300 1 Mn Mn5 1 0.75262700 0.31890600 0.63543300 1 Mn Mn6 1 0.25262700 0.68109400 0.86456700 1 Mn Mn7 1 0.24737300 0.68109400 0.36456700 1 As As8 1 0.57832400 0.40079000 0.84053800 1 As As9 1 0.92167600 0.40079000 0.34053800 1 As As10 1 0.42167600 0.59921000 0.15946200 1 As As11 1 0.07832400 0.59921000 0.65946200 1 As As12 1 0.68577600 0.89456000 0.54670200 1 As As13 1 0.81422400 0.89456000 0.04670200 1 As As14 1 0.31422400 0.10544000 0.45329800 1 As As15 1 0.18577600 0.10544000 0.95329800 1 O O16 1 0.62650800 0.46420900 0.97423100 1 O O17 1 0.87349200 0.46420900 0.47423100 1 O O18 1 0.37349200 0.53579100 0.02576900 1 O O19 1 0.12650800 0.53579100 0.52576900 1 O O20 1 0.46627000 0.30985700 0.87281100 1 O O21 1 0.03373000 0.30985700 0.37281100 1 O O22 1 0.53373000 0.69014300 0.12718900 1 O O23 1 0.96627000 0.69014300 0.62718900 1 O O24 1 0.65214900 0.19807900 0.83874200 1 O O25 1 0.84785100 0.19807900 0.33874200 1 O O26 1 0.34785100 0.80192100 0.16125800 1 O O27 1 0.15214900 0.80192100 0.66125800 1 O O28 1 0.58265600 0.70301700 0.62612800 1 O O29 1 0.91734400 0.70301700 0.12612800 1 O O30 1 0.41734400 0.29698300 0.37387200 1 O O31 1 0.08265600 0.29698300 0.87387200 1 O O32 1 0.70603200 0.96767800 0.68839600 1 O O33 1 0.79396800 0.96767800 0.18839600 1 O O34 1 0.29396800 0.03232200 0.31160400 1 O O35 1 0.20603200 0.03232200 0.81160400 1 O O36 1 0.65809500 0.13656300 0.33585000 1 O O37 1 0.84190500 0.13656300 0.83585000 1 O O38 1 0.34190500 0.86343700 0.66415000 1 O O39 1 0.15809500 0.86343700 0.16415000 1 O O40 1 0.77419000 0.69913600 0.56895800 1 O O41 1 0.72581000 0.69913600 0.06895800 1 O O42 1 0.22581000 0.30086400 0.43104200 1 O O43 1 0.27419000 0.30086400 0.93104200 1 O O44 1 0.82660700 0.47347200 0.95899500 1 O O45 1 0.67339300 0.47347200 0.45899500 1 O O46 1 0.17339300 0.52652800 0.04100500 1 O O47 1 0.32660700 0.52652800 0.54100500 1 O O48 1 0.48543900 0.03373700 0.23125500 1 O O49 1 0.01456100 0.03373700 0.73125500 1 O O50 1 0.51456100 0.96626300 0.76874500 1 O O51 1 0.98543900 0.96626300 0.26874500 1 " 20975,mp-20975,False,0.0,-0.3824312307142854,2001,"# generated using pymatgen data_CeIn5Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72419900 _cell_length_b 4.72419900 _cell_length_c 7.57580100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeIn5Ir _chemical_formula_sum 'Ce1 In5 Ir1' _cell_volume 169.07715241 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.50000000 0.00000000 0.69718500 1 In In2 1 0.00000000 0.50000000 0.69718500 1 In In3 1 0.50000000 0.50000000 0.00000000 1 In In4 1 0.00000000 0.50000000 0.30281500 1 In In5 1 0.50000000 0.00000000 0.30281500 1 Ir Ir6 1 0.00000000 0.00000000 0.50000000 1 " 21487,mp-21487,False,0.0,-0.5396374425000001,2001,"# generated using pymatgen data_EuIn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71422024 _cell_length_b 5.71422024 _cell_length_c 8.23025400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.41352618 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuIn2Rh _chemical_formula_sum 'Eu2 In4 Rh2' _cell_volume 188.64920695 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.06330500 0.93669500 0.25000000 1 Eu Eu1 1 0.93669500 0.06330500 0.75000000 1 In In2 1 0.64893500 0.35106500 0.55128000 1 In In3 1 0.35106500 0.64893500 0.44872000 1 In In4 1 0.64893500 0.35106500 0.94872000 1 In In5 1 0.35106500 0.64893500 0.05128000 1 Rh Rh6 1 0.21830800 0.78169200 0.75000000 1 Rh Rh7 1 0.78169200 0.21830800 0.25000000 1 " 2633,mp-2633,False,0.2246027597222211,-1.8524701074999992,2001,"# generated using pymatgen data_GeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76617600 _cell_length_b 4.76617600 _cell_length_c 4.76617600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeO2 _chemical_formula_sum 'Ge4 O8' _cell_volume 108.27052093 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.00000000 0.50000000 0.50000000 1 Ge Ge1 1 0.50000000 0.50000000 0.00000000 1 Ge Ge2 1 0.50000000 0.00000000 0.50000000 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.34314800 0.15685200 0.84314800 1 O O5 1 0.15685200 0.84314800 0.34314800 1 O O6 1 0.84314800 0.34314800 0.15685200 1 O O7 1 0.65685200 0.65685200 0.65685200 1 O O8 1 0.34314800 0.34314800 0.34314800 1 O O9 1 0.15685200 0.65685200 0.84314800 1 O O10 1 0.84314800 0.15685200 0.65685200 1 O O11 1 0.65685200 0.84314800 0.15685200 1 " 558945,mp-558945,False,0.01696511074074003,-1.0493572886111115,2001,"# generated using pymatgen data_Hg3AsBrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.70107000 _cell_length_b 8.70107000 _cell_length_c 8.70107000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3AsBrO4 _chemical_formula_sum 'Hg12 As4 Br4 O16' _cell_volume 658.74599478 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.89366600 0.85752100 0.55273200 1 Hg Hg1 1 0.14247900 0.05273200 0.60633400 1 Hg Hg2 1 0.39366600 0.64247900 0.44726800 1 Hg Hg3 1 0.35752100 0.94726800 0.10633400 1 Hg Hg4 1 0.05273200 0.60633400 0.14247900 1 Hg Hg5 1 0.60633400 0.14247900 0.05273200 1 Hg Hg6 1 0.94726800 0.10633400 0.35752100 1 Hg Hg7 1 0.55273200 0.89366600 0.85752100 1 Hg Hg8 1 0.64247900 0.44726800 0.39366600 1 Hg Hg9 1 0.44726800 0.39366600 0.64247900 1 Hg Hg10 1 0.85752100 0.55273200 0.89366600 1 Hg Hg11 1 0.10633400 0.35752100 0.94726800 1 As As12 1 0.51708100 0.01708100 0.48291900 1 As As13 1 0.48291900 0.51708100 0.01708100 1 As As14 1 0.98291900 0.98291900 0.98291900 1 As As15 1 0.01708100 0.48291900 0.51708100 1 Br Br16 1 0.26373000 0.76373000 0.73627000 1 Br Br17 1 0.23627000 0.23627000 0.23627000 1 Br Br18 1 0.76373000 0.73627000 0.26373000 1 Br Br19 1 0.73627000 0.26373000 0.76373000 1 O O20 1 0.60209400 0.39570400 0.12437500 1 O O21 1 0.89570400 0.37562500 0.39790600 1 O O22 1 0.60429600 0.62437500 0.89790600 1 O O23 1 0.10429600 0.87562500 0.10209400 1 O O24 1 0.10209400 0.10429600 0.87562500 1 O O25 1 0.63043500 0.13043500 0.36956500 1 O O26 1 0.39790600 0.89570400 0.37562500 1 O O27 1 0.89790600 0.60429600 0.62437500 1 O O28 1 0.86956500 0.86956500 0.86956500 1 O O29 1 0.13043500 0.36956500 0.63043500 1 O O30 1 0.36956500 0.63043500 0.13043500 1 O O31 1 0.37562500 0.39790600 0.89570400 1 O O32 1 0.12437500 0.60209400 0.39570400 1 O O33 1 0.87562500 0.10209400 0.10429600 1 O O34 1 0.62437500 0.89790600 0.60429600 1 O O35 1 0.39570400 0.12437500 0.60209400 1 " 554519,mp-554519,False,0.0,-2.9771442725160253,2001,"# generated using pymatgen data_Gd4Ti(SeO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20491479 _cell_length_b 8.20491479 _cell_length_c 9.77818429 _cell_angle_alpha 62.88853742 _cell_angle_beta 62.88853742 _cell_angle_gamma 26.61606649 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd4Ti(SeO)4 _chemical_formula_sum 'Gd4 Ti1 Se4 O4' _cell_volume 260.57637198 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.52479200 0.52479200 0.66944000 1 Gd Gd1 1 0.47520800 0.47520800 0.33056000 1 Gd Gd2 1 0.22358100 0.22358100 0.67406800 1 Gd Gd3 1 0.77641900 0.77641900 0.32593200 1 Ti Ti4 1 0.00000000 0.00000000 0.00000000 1 Se Se5 1 0.88448400 0.88448400 0.63176900 1 Se Se6 1 0.37853900 0.37853900 0.01610500 1 Se Se7 1 0.11551600 0.11551600 0.36823100 1 Se Se8 1 0.62146100 0.62146100 0.98389500 1 O O9 1 0.31708500 0.31708500 0.40994800 1 O O10 1 0.94841700 0.94841700 0.22057400 1 O O11 1 0.05158300 0.05158300 0.77942600 1 O O12 1 0.68291500 0.68291500 0.59005200 1 " 557938,mp-557938,False,0.0,-3.777899545625,2001,"# generated using pymatgen data_HfVF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82645523 _cell_length_b 5.82645523 _cell_length_c 5.82645523 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfVF6 _chemical_formula_sum 'Hf1 V1 F6' _cell_volume 139.86151950 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.50000000 0.50000000 0.50000000 1 F F2 1 0.24360000 0.75640000 0.75640000 1 F F3 1 0.24360000 0.24360000 0.75640000 1 F F4 1 0.75640000 0.24360000 0.24360000 1 F F5 1 0.24360000 0.75640000 0.24360000 1 F F6 1 0.75640000 0.24360000 0.75640000 1 F F7 1 0.75640000 0.75640000 0.24360000 1 " 4075,mp-4075,False,0.0,-0.8684688633333337,2001,"# generated using pymatgen data_TbZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.89182719 _cell_length_b 8.89182719 _cell_length_c 8.89182719 _cell_angle_alpha 152.10903996 _cell_angle_beta 152.10903996 _cell_angle_gamma 39.85408922 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbZrSb _chemical_formula_sum 'Tb2 Zr2 Sb2' _cell_volume 153.54949631 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.67681100 0.67681100 0.00000000 1 Tb Tb1 1 0.32318900 0.32318900 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.50000000 1 Sb Sb4 1 0.13261300 0.13261300 0.00000000 1 Sb Sb5 1 0.86738700 0.86738700 0.00000000 1 " 20991,mp-20991,False,0.0028414070000035707,-2.106009568,2001,"# generated using pymatgen data_BaPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18420850 _cell_length_b 6.18420850 _cell_length_c 6.18420850 _cell_angle_alpha 120.89137085 _cell_angle_beta 120.89137085 _cell_angle_gamma 88.46291186 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPbO3 _chemical_formula_sum 'Ba2 Pb2 O6' _cell_volume 164.92130435 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.75000000 0.50000000 1 Ba Ba1 1 0.75000000 0.25000000 0.50000000 1 Pb Pb2 1 0.00000000 0.00000000 0.00000000 1 Pb Pb3 1 0.50000000 0.50000000 0.00000000 1 O O4 1 0.69672100 0.19672100 0.89344100 1 O O5 1 0.19672100 0.30327900 0.50000000 1 O O6 1 0.80327900 0.69672100 0.50000000 1 O O7 1 0.30327900 0.80327900 0.10655900 1 O O8 1 0.75000000 0.75000000 0.00000000 1 O O9 1 0.25000000 0.25000000 0.00000000 1 " 554835,mp-554835,False,0.0,-3.5733600983000002,2001,"# generated using pymatgen data_KZrVF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61504800 _cell_length_b 8.07624100 _cell_length_c 11.34950200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZrVF7 _chemical_formula_sum 'K4 Zr4 V4 F28' _cell_volume 606.34398776 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.26341400 0.00000000 0.25000000 1 K K1 1 0.73658600 0.00000000 0.75000000 1 K K2 1 0.23658600 0.50000000 0.25000000 1 K K3 1 0.76341400 0.50000000 0.75000000 1 Zr Zr4 1 0.75000000 0.75000000 0.40683500 1 Zr Zr5 1 0.25000000 0.25000000 0.59316500 1 Zr Zr6 1 0.25000000 0.75000000 0.90683500 1 Zr Zr7 1 0.75000000 0.25000000 0.09316500 1 V V8 1 0.75000000 0.25000000 0.40225900 1 V V9 1 0.25000000 0.25000000 0.90225900 1 V V10 1 0.25000000 0.75000000 0.59774100 1 V V11 1 0.75000000 0.75000000 0.09774100 1 F F12 1 0.05124900 0.19444100 0.04350000 1 F F13 1 0.05124900 0.80555900 0.45650000 1 F F14 1 0.44875100 0.69444100 0.45650000 1 F F15 1 0.44875100 0.30555900 0.04350000 1 F F16 1 0.94875100 0.80555900 0.95650000 1 F F17 1 0.94875100 0.19444100 0.54350000 1 F F18 1 0.55124900 0.30555900 0.54350000 1 F F19 1 0.55124900 0.69444100 0.95650000 1 F F20 1 0.25000000 0.75000000 0.08591000 1 F F21 1 0.25000000 0.25000000 0.41409000 1 F F22 1 0.75000000 0.25000000 0.91409000 1 F F23 1 0.75000000 0.75000000 0.58591000 1 F F24 1 0.93066500 0.78817600 0.25038300 1 F F25 1 0.93066500 0.21182400 0.24961700 1 F F26 1 0.56933500 0.28817600 0.24961700 1 F F27 1 0.56933500 0.71182400 0.25038300 1 F F28 1 0.06933500 0.21182400 0.74961700 1 F F29 1 0.06933500 0.78817600 0.75038300 1 F F30 1 0.43066500 0.71182400 0.75038300 1 F F31 1 0.43066500 0.28817600 0.74961700 1 F F32 1 0.66756200 0.00412700 0.10206900 1 F F33 1 0.66756200 0.99587300 0.39793100 1 F F34 1 0.83243800 0.50412700 0.39793100 1 F F35 1 0.83243800 0.49587300 0.10206900 1 F F36 1 0.33243800 0.99587300 0.89793100 1 F F37 1 0.33243800 0.00412700 0.60206900 1 F F38 1 0.16756200 0.49587300 0.60206900 1 F F39 1 0.16756200 0.50412700 0.89793100 1 " 20294,mp-20294,False,0.0,-0.42697840499999984,2001,"# generated using pymatgen data_CeIn5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70935800 _cell_length_b 4.70935800 _cell_length_c 7.59267900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeIn5Rh _chemical_formula_sum 'Ce1 In5 Rh1' _cell_volume 168.39083554 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.50000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.69681200 1 In In3 1 0.00000000 0.50000000 0.30318800 1 In In4 1 0.50000000 0.00000000 0.30318800 1 In In5 1 0.00000000 0.50000000 0.69681200 1 Rh Rh6 1 0.00000000 0.00000000 0.50000000 1 " 560327,mp-560327,False,0.0521733235937516,-2.0263829312877153,2001,"# generated using pymatgen data_Na2Sn2C3(O2F)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11776800 _cell_length_b 8.93046759 _cell_length_c 9.36281496 _cell_angle_alpha 70.46291339 _cell_angle_beta 82.14787688 _cell_angle_gamma 82.83503800 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Sn2C3(O2F)3 _chemical_formula_sum 'Na4 Sn4 C6 O12 F6' _cell_volume 475.84699875 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.70693000 0.04349800 0.57949600 1 Na Na1 1 0.86008400 0.73745400 0.37502300 1 Na Na2 1 0.13991600 0.26254600 0.62497700 1 Na Na3 1 0.29307000 0.95650200 0.42050400 1 Sn Sn4 1 0.83756400 0.57116700 0.81624700 1 Sn Sn5 1 0.82685600 0.13809600 0.13619400 1 Sn Sn6 1 0.17314400 0.86190400 0.86380600 1 Sn Sn7 1 0.16243600 0.42883300 0.18375300 1 C C8 1 0.41276900 0.60662300 0.33410100 1 C C9 1 0.39788500 0.49572400 0.72920400 1 C C10 1 0.41606300 0.07505100 0.98707400 1 C C11 1 0.58393700 0.92494900 0.01292600 1 C C12 1 0.58723100 0.39337700 0.66589900 1 C C13 1 0.60211500 0.50427600 0.27079600 1 O O14 1 0.78701200 0.41808600 0.67754600 1 O O15 1 0.45566900 0.59020100 0.79054700 1 O O16 1 0.75318600 0.92222400 0.08074300 1 O O17 1 0.45661600 0.18446600 0.03356700 1 O O18 1 0.54338400 0.81553400 0.96643300 1 O O19 1 0.79766200 0.52388000 0.28517100 1 O O20 1 0.46250500 0.70361600 0.39148800 1 O O21 1 0.24681400 0.07777600 0.91925700 1 O O22 1 0.21298800 0.58191400 0.32245400 1 O O23 1 0.54433100 0.40979900 0.20945300 1 O O24 1 0.20233800 0.47612000 0.71482900 1 O O25 1 0.53749500 0.29638400 0.60851200 1 F F26 1 0.13271200 0.23332000 0.38492300 1 F F27 1 0.86728800 0.76668000 0.61507700 1 F F28 1 0.93978500 0.04491400 0.74208600 1 F F29 1 0.06021500 0.95508600 0.25791400 1 F F30 1 0.36303300 0.95798400 0.65499400 1 F F31 1 0.63696700 0.04201600 0.34500600 1 " 555349,mp-555349,False,0.0,-3.278116504583334,2001,"# generated using pymatgen data_La2CO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09683541 _cell_length_b 7.09683541 _cell_length_c 16.53432051 _cell_angle_alpha 77.68009417 _cell_angle_beta 77.68009417 _cell_angle_gamma 60.12614023 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CO5 _chemical_formula_sum 'La12 C6 O30' _cell_volume 699.81112026 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.14106000 0.96337800 0.59406600 1 La La1 1 0.63426800 0.79898000 0.09438400 1 La La2 1 0.03662200 0.85894000 0.90593400 1 La La3 1 0.85894000 0.03662200 0.40593400 1 La La4 1 0.36573200 0.20102000 0.90561600 1 La La5 1 0.46880300 0.30480600 0.59635500 1 La La6 1 0.30480600 0.46880300 0.09635500 1 La La7 1 0.20102000 0.36573200 0.40561600 1 La La8 1 0.53119700 0.69519400 0.40364500 1 La La9 1 0.69519400 0.53119700 0.90364500 1 La La10 1 0.79898000 0.63426800 0.59438400 1 La La11 1 0.96337800 0.14106000 0.09406600 1 C C12 1 0.80944300 0.19055700 0.75000000 1 C C13 1 0.41518500 0.96965500 0.75031600 1 C C14 1 0.19055700 0.80944300 0.25000000 1 C C15 1 0.96965500 0.41518500 0.25031600 1 C C16 1 0.03034500 0.58481500 0.74968400 1 C C17 1 0.58481500 0.03034500 0.24968400 1 O O18 1 0.18447100 0.02120700 0.44145200 1 O O19 1 0.84566000 0.59092200 0.74917200 1 O O20 1 0.39437800 0.85621900 0.82128000 1 O O21 1 0.81552900 0.97879300 0.55854800 1 O O22 1 0.02120700 0.18447100 0.94145200 1 O O23 1 0.74545200 0.30232000 0.67889500 1 O O24 1 0.14632900 0.31335100 0.55851500 1 O O25 1 0.00908500 0.99091500 0.25000000 1 O O26 1 0.97879300 0.81552900 0.05854800 1 O O27 1 0.90491100 0.44192000 0.17899400 1 O O28 1 0.60562200 0.14378100 0.17872000 1 O O29 1 0.44192000 0.90491100 0.67899400 1 O O30 1 0.64958600 0.48397100 0.05247100 1 O O31 1 0.51602900 0.35041400 0.44752900 1 O O32 1 0.25454800 0.69768000 0.32110500 1 O O33 1 0.31335100 0.14632900 0.05851500 1 O O34 1 0.48397100 0.64958600 0.55247100 1 O O35 1 0.85367100 0.68664900 0.44148500 1 O O36 1 0.68664900 0.85367100 0.94148500 1 O O37 1 0.40907800 0.15434000 0.75082800 1 O O38 1 0.99091500 0.00908500 0.75000000 1 O O39 1 0.69768000 0.25454800 0.82110500 1 O O40 1 0.59092200 0.84566000 0.24917200 1 O O41 1 0.35041400 0.51602900 0.94752900 1 O O42 1 0.15434000 0.40907800 0.25082800 1 O O43 1 0.55808000 0.09508900 0.32100600 1 O O44 1 0.85621900 0.39437800 0.32128000 1 O O45 1 0.30232000 0.74545200 0.17889500 1 O O46 1 0.14378100 0.60562200 0.67872000 1 O O47 1 0.09508900 0.55808000 0.82100600 1 " 1199672,mp-1199672,False,0.0018582961545128285,-2.322557338882503,2001,"# generated using pymatgen data_NaGaBP2H3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71274855 _cell_length_b 6.71274855 _cell_length_c 9.21005114 _cell_angle_alpha 69.40271091 _cell_angle_beta 69.40271091 _cell_angle_gamma 75.69926328 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaGaBP2H3O10 _chemical_formula_sum 'Na2 Ga2 B2 P4 H6 O20' _cell_volume 360.03599818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.13032000 0.86968000 0.25000000 1 Na Na1 1 0.86968000 0.13032000 0.75000000 1 Ga Ga2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.00000000 0.50000000 1 B B4 1 0.46701200 0.53298800 0.75000000 1 B B5 1 0.53298800 0.46701200 0.25000000 1 P P6 1 0.29090700 0.16232500 0.82038300 1 P P7 1 0.83767500 0.70909300 0.67961700 1 P P8 1 0.70909300 0.83767500 0.17961700 1 P P9 1 0.16232500 0.29090700 0.32038300 1 H H10 1 0.50000000 0.00000000 0.00000000 1 H H11 1 0.00000000 0.50000000 0.50000000 1 H H12 1 0.32022300 0.69641900 0.92495700 1 H H13 1 0.30358100 0.67977700 0.57504300 1 H H14 1 0.67977700 0.30358100 0.07504300 1 H H15 1 0.69641900 0.32022300 0.42495700 1 O O16 1 0.08341200 0.27336100 0.18906600 1 O O17 1 0.72663900 0.91658800 0.31093400 1 O O18 1 0.91658800 0.72663900 0.81093400 1 O O19 1 0.27336100 0.08341200 0.68906600 1 O O20 1 0.46797900 0.31535500 0.74742100 1 O O21 1 0.68464500 0.53202100 0.75257900 1 O O22 1 0.53202100 0.68464500 0.25257900 1 O O23 1 0.31535500 0.46797900 0.24742100 1 O O24 1 0.30474600 0.57150900 0.89971100 1 O O25 1 0.42849100 0.69525400 0.60028900 1 O O26 1 0.69525400 0.42849100 0.10028900 1 O O27 1 0.57150900 0.30474600 0.39971100 1 O O28 1 0.36223400 0.97035200 0.95576600 1 O O29 1 0.02964800 0.63776600 0.54423400 1 O O30 1 0.63776600 0.02964800 0.04423400 1 O O31 1 0.97035200 0.36223400 0.45576600 1 O O32 1 0.06840000 0.28335000 0.88777900 1 O O33 1 0.71665000 0.93160000 0.61222100 1 O O34 1 0.93160000 0.71665000 0.11222100 1 O O35 1 0.28335000 0.06840000 0.38777900 1 " 19945,mp-19945,False,0.0,-0.7692941700000006,2001,"# generated using pymatgen data_Gd2MgGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30546000 _cell_length_b 7.30546000 _cell_length_c 4.30676100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2MgGe2 _chemical_formula_sum 'Gd4 Mg2 Ge4' _cell_volume 229.85073984 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.82237700 0.32237700 0.00000000 1 Gd Gd1 1 0.32237700 0.17762300 0.00000000 1 Gd Gd2 1 0.17762300 0.67762300 0.00000000 1 Gd Gd3 1 0.67762300 0.82237700 0.00000000 1 Mg Mg4 1 0.50000000 0.50000000 0.50000000 1 Mg Mg5 1 0.00000000 0.00000000 0.50000000 1 Ge Ge6 1 0.62325300 0.12325300 0.50000000 1 Ge Ge7 1 0.37674700 0.87674700 0.50000000 1 Ge Ge8 1 0.87674700 0.62325300 0.50000000 1 Ge Ge9 1 0.12325300 0.37674700 0.50000000 1 " 20998,mp-20998,False,0.0,-0.4745830544444441,2001,"# generated using pymatgen data_LiCaPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98987654 _cell_length_b 4.98987654 _cell_length_c 10.98486100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000715 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaPb _chemical_formula_sum 'Li3 Ca3 Pb3' _cell_volume 236.86711304 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.80381300 1 Li Li1 1 0.33333300 0.66666700 0.50000000 1 Li Li2 1 0.66666700 0.33333300 0.19618700 1 Ca Ca3 1 0.00000000 0.00000000 0.33382300 1 Ca Ca4 1 0.00000000 0.00000000 0.66617700 1 Ca Ca5 1 0.00000000 0.00000000 0.00000000 1 Pb Pb6 1 0.33333300 0.66666700 0.15571600 1 Pb Pb7 1 0.33333300 0.66666700 0.84428400 1 Pb Pb8 1 0.66666700 0.33333300 0.50000000 1 " 554445,mp-554445,False,0.002390016442308962,-1.5772517769230774,2001,"# generated using pymatgen data_Bi5IO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.73707702 _cell_length_b 14.73707702 _cell_length_c 14.73707702 _cell_angle_alpha 158.52668822 _cell_angle_beta 111.24777432 _cell_angle_gamma 72.96295100 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi5IO7 _chemical_formula_sum 'Bi20 I4 O28' _cell_volume 1082.77166426 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.88279500 0.35005900 0.61310200 1 Bi Bi1 1 0.98266500 0.10206900 0.96357700 1 Bi Bi2 1 0.38279500 0.76969300 0.53273600 1 Bi Bi3 1 0.23695700 0.26969300 0.88689800 1 Bi Bi4 1 0.26304300 0.14994100 0.03273600 1 Bi Bi5 1 0.36150800 0.98091200 0.46357700 1 Bi Bi6 1 0.61720500 0.23030700 0.46726400 1 Bi Bi7 1 0.13849200 0.60206900 0.61940400 1 Bi Bi8 1 0.04745400 0.79745400 0.25000000 1 Bi Bi9 1 0.76304300 0.73030700 0.11310200 1 Bi Bi10 1 0.11720500 0.64994100 0.38689800 1 Bi Bi11 1 0.45254600 0.70254600 0.75000000 1 Bi Bi12 1 0.48266500 0.51908800 0.88059600 1 Bi Bi13 1 0.51733500 0.48091200 0.11940400 1 Bi Bi14 1 0.01733500 0.89793100 0.03642300 1 Bi Bi15 1 0.73695700 0.85005900 0.96726400 1 Bi Bi16 1 0.54745400 0.29745400 0.25000000 1 Bi Bi17 1 0.86150800 0.39793100 0.38059600 1 Bi Bi18 1 0.63849200 0.01908800 0.53642300 1 Bi Bi19 1 0.95254600 0.20254600 0.75000000 1 I I20 1 0.34321600 0.09321600 0.25000000 1 I I21 1 0.15678400 0.40678400 0.75000000 1 I I22 1 0.84321600 0.59321600 0.25000000 1 I I23 1 0.65678400 0.90678400 0.75000000 1 O O24 1 0.92342700 0.48399900 0.89962200 1 O O25 1 0.58437700 0.98399900 0.06057200 1 O O26 1 0.29049300 0.92478200 0.51545400 1 O O27 1 0.40609000 0.36736000 0.87293600 1 O O28 1 0.20950700 0.72496200 0.63428900 1 O O29 1 0.70950700 0.07521800 0.48454600 1 O O30 1 0.42342700 0.52380500 0.43942800 1 O O31 1 0.49442400 0.86736000 0.46127000 1 O O32 1 0.59067200 0.57521800 0.86571100 1 O O33 1 0.00557600 0.46684600 0.37293600 1 O O34 1 0.75000000 0.50135200 0.75135200 1 O O35 1 0.07657300 0.51600100 0.10037800 1 O O36 1 0.79049300 0.27503800 0.36571100 1 O O37 1 0.99442400 0.53315400 0.62706400 1 O O38 1 0.09391000 0.96684600 0.96127000 1 O O39 1 0.90932800 0.77503800 0.98454600 1 O O40 1 0.75000000 0.00135200 0.25135200 1 O O41 1 0.09067200 0.22496200 0.01545400 1 O O42 1 0.57657300 0.47619500 0.56057200 1 O O43 1 0.08437700 0.02380500 0.60037800 1 O O44 1 0.59391000 0.63264000 0.12706400 1 O O45 1 0.50557600 0.13264000 0.53873000 1 O O46 1 0.25000000 0.99864800 0.74864800 1 O O47 1 0.90609000 0.03315400 0.03873000 1 O O48 1 0.25000000 0.49864800 0.24864800 1 O O49 1 0.91562300 0.97619500 0.39962200 1 O O50 1 0.40932800 0.42478200 0.13428900 1 O O51 1 0.41562300 0.01600100 0.93942800 1 " 20410,mp-20410,False,0.0,-0.44431758266666466,2001,"# generated using pymatgen data_Ho(BC)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.34733100 _cell_length_b 5.34733100 _cell_length_c 3.53732000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho(BC)2 _chemical_formula_sum 'Ho2 B4 C4' _cell_volume 101.14594705 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.50000000 0.50000000 0.00000000 1 Ho Ho1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.13668300 0.63668300 0.50000000 1 B B3 1 0.63668300 0.86331700 0.50000000 1 B B4 1 0.86331700 0.36331700 0.50000000 1 B B5 1 0.36331700 0.13668300 0.50000000 1 C C6 1 0.83815000 0.66185000 0.50000000 1 C C7 1 0.33815000 0.83815000 0.50000000 1 C C8 1 0.66185000 0.16185000 0.50000000 1 C C9 1 0.16185000 0.33815000 0.50000000 1 " 560356,mp-560356,False,0.0,-1.7404933103571436,2001,"# generated using pymatgen data_Sm3Si2S8I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85329534 _cell_length_b 8.85329534 _cell_length_c 10.80343671 _cell_angle_alpha 82.45814637 _cell_angle_beta 82.45814637 _cell_angle_gamma 52.19565589 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Si2S8I _chemical_formula_sum 'Sm6 Si4 S16 I2' _cell_volume 661.86592835 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.07596200 0.32403500 0.81860000 1 Sm Sm1 1 0.92403800 0.67596500 0.18140000 1 Sm Sm2 1 0.32403500 0.07596200 0.31860000 1 Sm Sm3 1 0.39674000 0.60326000 0.75000000 1 Sm Sm4 1 0.67596500 0.92403800 0.68140000 1 Sm Sm5 1 0.60326000 0.39674000 0.25000000 1 Si Si6 1 0.30342100 0.37822000 0.52771400 1 Si Si7 1 0.62178000 0.69657900 0.97228600 1 Si Si8 1 0.37822000 0.30342100 0.02771400 1 Si Si9 1 0.69657900 0.62178000 0.47228600 1 S S10 1 0.60389800 0.10780500 0.14697900 1 S S11 1 0.44950000 0.25319200 0.83433200 1 S S12 1 0.14873300 0.28643400 0.08620800 1 S S13 1 0.74680800 0.55050000 0.66566800 1 S S14 1 0.39610200 0.89219500 0.85302100 1 S S15 1 0.85126700 0.71356600 0.91379200 1 S S16 1 0.10780500 0.60389800 0.64697900 1 S S17 1 0.55050000 0.74680800 0.16566800 1 S S18 1 0.71356600 0.85126700 0.41379200 1 S S19 1 0.28643400 0.14873300 0.58620800 1 S S20 1 0.58999000 0.27434400 0.53997300 1 S S21 1 0.41001000 0.72565600 0.46002700 1 S S22 1 0.25319200 0.44950000 0.33433200 1 S S23 1 0.89219500 0.39610200 0.35302100 1 S S24 1 0.72565600 0.41001000 0.96002700 1 S S25 1 0.27434400 0.58999000 0.03997300 1 I I26 1 0.98486200 0.01513800 0.75000000 1 I I27 1 0.01513800 0.98486200 0.25000000 1 " 554842,mp-554842,False,0.0,-2.505492175073436,2001,"# generated using pymatgen data_Cs5Si3AgO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62041900 _cell_length_b 9.89331500 _cell_length_c 11.79701685 _cell_angle_alpha 86.18101321 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5Si3AgO9 _chemical_formula_sum 'Cs10 Si6 Ag2 O18' _cell_volume 770.96394612 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.33919900 0.06338700 1 Cs Cs1 1 0.75000000 0.95197500 0.61856600 1 Cs Cs2 1 0.25000000 0.22269800 0.68577300 1 Cs Cs3 1 0.25000000 0.04802500 0.38143400 1 Cs Cs4 1 0.25000000 0.72583300 0.14194200 1 Cs Cs5 1 0.25000000 0.46117200 0.39823200 1 Cs Cs6 1 0.75000000 0.66080100 0.93661300 1 Cs Cs7 1 0.75000000 0.53882800 0.60176800 1 Cs Cs8 1 0.75000000 0.27416700 0.85805800 1 Cs Cs9 1 0.75000000 0.77730200 0.31422700 1 Si Si10 1 0.25000000 0.86984900 0.79935300 1 Si Si11 1 0.75000000 0.13015100 0.20064700 1 Si Si12 1 0.25000000 0.55726300 0.79046200 1 Si Si13 1 0.75000000 0.25368000 0.43515300 1 Si Si14 1 0.25000000 0.74632000 0.56484700 1 Si Si15 1 0.75000000 0.44273700 0.20953800 1 Ag Ag16 1 0.00000000 0.00000000 0.00000000 1 Ag Ag17 1 0.50000000 0.00000000 0.00000000 1 O O18 1 0.45664600 0.75699200 0.49207800 1 O O19 1 0.95769600 0.05297200 0.16486700 1 O O20 1 0.45769600 0.94702800 0.83513300 1 O O21 1 0.45579900 0.47617300 0.82490700 1 O O22 1 0.95664600 0.24300800 0.50792200 1 O O23 1 0.04420100 0.47617300 0.82490700 1 O O24 1 0.25000000 0.70928300 0.85259300 1 O O25 1 0.75000000 0.12910000 0.34140200 1 O O26 1 0.75000000 0.39876600 0.35023900 1 O O27 1 0.04230400 0.94702800 0.83513300 1 O O28 1 0.25000000 0.60123400 0.64976100 1 O O29 1 0.54230400 0.05297200 0.16486700 1 O O30 1 0.75000000 0.29071700 0.14740700 1 O O31 1 0.54335400 0.24300800 0.50792200 1 O O32 1 0.54420100 0.52382700 0.17509300 1 O O33 1 0.04335400 0.75699200 0.49207800 1 O O34 1 0.95579900 0.52382700 0.17509300 1 O O35 1 0.25000000 0.87090000 0.65859800 1 " 560884,mp-560884,False,0.0,-1.5489367540625012,2001,"# generated using pymatgen data_TaSCl7O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69484300 _cell_length_b 9.62364800 _cell_length_c 17.02002400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSCl7O _chemical_formula_sum 'Ta4 S4 Cl28 O4' _cell_volume 1260.37465407 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.49984400 0.75000000 0.36493900 1 Ta Ta1 1 0.50015600 0.25000000 0.63506100 1 Ta Ta2 1 0.00015600 0.75000000 0.86493900 1 Ta Ta3 1 0.99984400 0.25000000 0.13506100 1 S S4 1 0.66624700 0.25000000 0.83897300 1 S S5 1 0.33375300 0.75000000 0.16102700 1 S S6 1 0.83375300 0.25000000 0.33897300 1 S S7 1 0.16624700 0.75000000 0.66102700 1 Cl Cl8 1 0.51662800 0.41389400 0.87825400 1 Cl Cl9 1 0.48337200 0.58610600 0.12174600 1 Cl Cl10 1 0.47884700 0.99163000 0.35080600 1 Cl Cl11 1 0.24184300 0.25000000 0.21697500 1 Cl Cl12 1 0.51662800 0.08610600 0.87825400 1 Cl Cl13 1 0.71717100 0.25000000 0.08237000 1 Cl Cl14 1 0.97884700 0.49163000 0.14919400 1 Cl Cl15 1 0.02115300 0.50837000 0.85080600 1 Cl Cl16 1 0.48337200 0.91389400 0.12174600 1 Cl Cl17 1 0.85333400 0.75000000 0.98025000 1 Cl Cl18 1 0.14666600 0.25000000 0.01975000 1 Cl Cl19 1 0.52115300 0.00837000 0.64919400 1 Cl Cl20 1 0.02115300 0.99163000 0.85080600 1 Cl Cl21 1 0.01662800 0.58610600 0.62174600 1 Cl Cl22 1 0.52115300 0.49163000 0.64919400 1 Cl Cl23 1 0.28282900 0.75000000 0.91763000 1 Cl Cl24 1 0.74184300 0.75000000 0.28302500 1 Cl Cl25 1 0.01662800 0.91389400 0.62174600 1 Cl Cl26 1 0.98337200 0.41389400 0.37825400 1 Cl Cl27 1 0.21717100 0.75000000 0.41763000 1 Cl Cl28 1 0.35333400 0.25000000 0.51975000 1 Cl Cl29 1 0.64666600 0.75000000 0.48025000 1 Cl Cl30 1 0.25815700 0.25000000 0.71697500 1 Cl Cl31 1 0.97884700 0.00837000 0.14919400 1 Cl Cl32 1 0.75815700 0.75000000 0.78302500 1 Cl Cl33 1 0.47884700 0.50837000 0.35080600 1 Cl Cl34 1 0.98337200 0.08610600 0.37825400 1 Cl Cl35 1 0.78282900 0.25000000 0.58237000 1 O O36 1 0.15817100 0.75000000 0.74764400 1 O O37 1 0.84183000 0.25000000 0.25235600 1 O O38 1 0.65817000 0.25000000 0.75235600 1 O O39 1 0.34182900 0.75000000 0.24764400 1 " 1079705,mp-1079705,False,0.0,-3.627398592000001,2001,"# generated using pymatgen data_Ba2LuTaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97060743 _cell_length_b 5.97060743 _cell_length_c 5.97060743 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LuTaO6 _chemical_formula_sum 'Ba2 Lu1 Ta1 O6' _cell_volume 150.50140452 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Lu Lu2 1 0.50000000 0.50000000 0.50000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76123000 0.76123000 0.23877000 1 O O5 1 0.23877000 0.76123000 0.23877000 1 O O6 1 0.76123000 0.23877000 0.23877000 1 O O7 1 0.23877000 0.23877000 0.76123000 1 O O8 1 0.76123000 0.23877000 0.76123000 1 O O9 1 0.23877000 0.76123000 0.76123000 1 " 5068,mp-5068,False,0.0,-0.8599407199999997,2001,"# generated using pymatgen data_DyZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.86093500 _cell_length_b 8.86093500 _cell_length_c 8.86093500 _cell_angle_alpha 152.07142241 _cell_angle_beta 152.07142241 _cell_angle_gamma 39.90901115 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyZrSb _chemical_formula_sum 'Dy2 Zr2 Sb2' _cell_volume 152.33018041 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.67672600 0.67672600 0.00000000 1 Dy Dy1 1 0.32327400 0.32327400 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.50000000 1 Sb Sb4 1 0.13325000 0.13325000 0.00000000 1 Sb Sb5 1 0.86675000 0.86675000 0.00000000 1 " 19928,mp-19928,False,0.03156162624999759,-0.4493893283333333,2001,"# generated using pymatgen data_Hf2CuSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91367400 _cell_length_b 3.91367400 _cell_length_c 8.58531700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2CuSb3 _chemical_formula_sum 'Hf2 Cu1 Sb3' _cell_volume 131.49996271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.50000000 0.73723200 1 Hf Hf1 1 0.50000000 0.00000000 0.26276800 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.00000000 1 Sb Sb4 1 0.00000000 0.50000000 0.37740000 1 Sb Sb5 1 0.50000000 0.00000000 0.62260000 1 " 21505,mp-21505,False,0.0,-0.4073987100000001,2001,"# generated using pymatgen data_YAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58176107 _cell_length_b 7.58176107 _cell_length_c 4.56053600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000933 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAgPb _chemical_formula_sum 'Y3 Ag3 Pb3' _cell_volume 227.03178680 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.57412100 0.00000000 0.50000000 1 Y Y1 1 0.42587900 0.42587900 0.50000000 1 Y Y2 1 0.00000000 0.57412100 0.50000000 1 Ag Ag3 1 0.24748800 0.00000000 0.00000000 1 Ag Ag4 1 0.75251200 0.75251200 0.00000000 1 Ag Ag5 1 0.00000000 0.24748800 0.00000000 1 Pb Pb6 1 0.00000000 0.00000000 0.50000000 1 Pb Pb7 1 0.33333300 0.66666700 0.00000000 1 Pb Pb8 1 0.66666700 0.33333300 0.00000000 1 " 558907,mp-558907,False,0.02334901395833011,-0.7857575144288793,2001,"# generated using pymatgen data_CsCu(BiS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47729199 _cell_length_b 7.47729199 _cell_length_c 14.79169500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.28538733 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCu(BiS2)2 _chemical_formula_sum 'Cs2 Cu2 Bi4 S8' _cell_volume 434.74560715 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.10723100 0.89276900 0.49945100 1 Cs Cs1 1 0.89276900 0.10723100 0.99945100 1 Cu Cu2 1 0.15463800 0.84536200 0.01177800 1 Cu Cu3 1 0.84536200 0.15463800 0.51177800 1 Bi Bi4 1 0.37684400 0.62315600 0.31243100 1 Bi Bi5 1 0.62315600 0.37684400 0.81243100 1 Bi Bi6 1 0.64489800 0.35510200 0.20357400 1 Bi Bi7 1 0.35510200 0.64489800 0.70357400 1 S S8 1 0.99381600 0.00618400 0.76393200 1 S S9 1 0.74616200 0.25383800 0.63882700 1 S S10 1 0.25383800 0.74616200 0.13882700 1 S S11 1 0.00618400 0.99381600 0.26393200 1 S S12 1 0.74471500 0.25528500 0.35587800 1 S S13 1 0.41213500 0.58786500 0.48952900 1 S S14 1 0.58786500 0.41213500 0.98952900 1 S S15 1 0.25528500 0.74471500 0.85587800 1 " 21266,mp-21266,False,0.0,-2.5468869526041673,2001,"# generated using pymatgen data_BPPbO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01423055 _cell_length_b 7.01423055 _cell_length_c 6.93855800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000516 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPPbO5 _chemical_formula_sum 'B3 P3 Pb3 O15' _cell_volume 295.63776122 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.09814200 0.09814200 0.00000000 1 B B1 1 0.00000000 0.90185800 0.66666700 1 B B2 1 0.90185800 0.00000000 0.33333300 1 P P3 1 0.60002300 0.60002300 0.50000000 1 P P4 1 0.00000000 0.39997700 0.16666700 1 P P5 1 0.39997700 0.00000000 0.83333300 1 Pb Pb6 1 0.61053400 0.61053400 0.00000000 1 Pb Pb7 1 0.00000000 0.38946600 0.66666700 1 Pb Pb8 1 0.38946600 0.00000000 0.33333300 1 O O9 1 0.86099300 0.44257300 0.02449000 1 O O10 1 0.55742700 0.41842000 0.35782300 1 O O11 1 0.58158000 0.13900700 0.69115700 1 O O12 1 0.95743200 0.00000000 0.83333300 1 O O13 1 0.00000000 0.95743200 0.16666700 1 O O14 1 0.04256800 0.04256800 0.50000000 1 O O15 1 0.33147500 0.14576600 0.96200800 1 O O16 1 0.85423400 0.18570900 0.29534200 1 O O17 1 0.81429100 0.66852500 0.62867500 1 O O18 1 0.18570900 0.85423400 0.70465800 1 O O19 1 0.66852500 0.81429100 0.37132500 1 O O20 1 0.14576600 0.33147500 0.03799200 1 O O21 1 0.44257300 0.86099300 0.97551000 1 O O22 1 0.13900700 0.58158000 0.30884300 1 O O23 1 0.41842000 0.55742700 0.64217700 1 " 554602,mp-554602,False,0.03552687154545264,-1.2870475649999997,2001,"# generated using pymatgen data_Rb2PdN2(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.63337497 _cell_length_b 8.63337497 _cell_length_c 7.90721900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 125.89103702 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2PdN2(ClO2)2 _chemical_formula_sum 'Rb4 Pd2 N4 Cl4 O8' _cell_volume 477.46494427 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.13659200 0.86340800 0.00000000 1 Rb Rb1 1 0.36340800 0.63659200 0.50000000 1 Rb Rb2 1 0.63659200 0.36340800 0.50000000 1 Rb Rb3 1 0.86340800 0.13659200 0.00000000 1 Pd Pd4 1 0.50000000 0.50000000 0.00000000 1 Pd Pd5 1 0.00000000 0.00000000 0.50000000 1 N N6 1 0.86695200 0.13304800 0.50000000 1 N N7 1 0.63304800 0.36695200 0.00000000 1 N N8 1 0.36695200 0.63304800 0.00000000 1 N N9 1 0.13304800 0.86695200 0.50000000 1 Cl Cl10 1 0.28857000 0.28857000 0.21133500 1 Cl Cl11 1 0.71143000 0.71143000 0.78866500 1 Cl Cl12 1 0.78857000 0.78857000 0.28866500 1 Cl Cl13 1 0.21143000 0.21143000 0.71133500 1 O O14 1 0.57195200 0.22398100 0.90769400 1 O O15 1 0.92804800 0.27601900 0.40769400 1 O O16 1 0.07195200 0.72398100 0.59230600 1 O O17 1 0.72398100 0.07195200 0.59230600 1 O O18 1 0.27601900 0.92804800 0.40769400 1 O O19 1 0.22398100 0.57195200 0.90769400 1 O O20 1 0.42804800 0.77601900 0.09230600 1 O O21 1 0.77601900 0.42804800 0.09230600 1 " 558259,mp-558259,False,0.0,-1.7681125807142861,2001,"# generated using pymatgen data_Pr3Si2S8I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97082761 _cell_length_b 8.97082761 _cell_length_c 10.93602657 _cell_angle_alpha 82.77270844 _cell_angle_beta 82.77270844 _cell_angle_gamma 52.35291198 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Si2S8I _chemical_formula_sum 'Pr6 Si4 S16 I2' _cell_volume 689.95974457 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.92375900 0.67853000 0.18138900 1 Pr Pr1 1 0.59785900 0.40214100 0.25000000 1 Pr Pr2 1 0.07624100 0.32147000 0.81861100 1 Pr Pr3 1 0.32147000 0.07624100 0.31861100 1 Pr Pr4 1 0.67853000 0.92375900 0.68138900 1 Pr Pr5 1 0.40214100 0.59785900 0.75000000 1 Si Si6 1 0.69667700 0.62274800 0.47059600 1 Si Si7 1 0.37725200 0.30332300 0.02940400 1 Si Si8 1 0.30332300 0.37725200 0.52940400 1 Si Si9 1 0.62274800 0.69667700 0.97059600 1 S S10 1 0.14956900 0.28783500 0.08582700 1 S S11 1 0.72196100 0.41508300 0.95725700 1 S S12 1 0.71216500 0.85043100 0.41417300 1 S S13 1 0.55072300 0.74849100 0.16131400 1 S S14 1 0.11052300 0.59950200 0.64740600 1 S S15 1 0.40049800 0.88947700 0.85259400 1 S S16 1 0.27803900 0.58491700 0.04274300 1 S S17 1 0.85043100 0.71216500 0.91417300 1 S S18 1 0.74849100 0.55072300 0.66131400 1 S S19 1 0.25150900 0.44927700 0.33868600 1 S S20 1 0.88947700 0.40049800 0.35259400 1 S S21 1 0.41508300 0.72196100 0.45725700 1 S S22 1 0.44927700 0.25150900 0.83868600 1 S S23 1 0.59950200 0.11052300 0.14740600 1 S S24 1 0.58491700 0.27803900 0.54274300 1 S S25 1 0.28783500 0.14956900 0.58582700 1 I I26 1 0.98661600 0.01338400 0.75000000 1 I I27 1 0.01338400 0.98661600 0.25000000 1 " 21248,mp-21248,False,0.0,-0.859301036666667,2001,"# generated using pymatgen data_NbSiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81765200 _cell_length_b 6.46643200 _cell_length_c 7.33579600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSiIr _chemical_formula_sum 'Nb4 Si4 Ir4' _cell_volume 181.09576659 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.75000000 0.52413900 0.82813400 1 Nb Nb1 1 0.25000000 0.97586100 0.32813400 1 Nb Nb2 1 0.75000000 0.02413900 0.67186600 1 Nb Nb3 1 0.25000000 0.47586100 0.17186600 1 Si Si4 1 0.25000000 0.23013800 0.87509700 1 Si Si5 1 0.25000000 0.73013800 0.62490300 1 Si Si6 1 0.75000000 0.76986200 0.12490300 1 Si Si7 1 0.75000000 0.26986200 0.37509700 1 Ir Ir8 1 0.25000000 0.85412200 0.93707300 1 Ir Ir9 1 0.25000000 0.35412200 0.56292700 1 Ir Ir10 1 0.75000000 0.64587800 0.43707300 1 Ir Ir11 1 0.75000000 0.14587800 0.06292700 1 " 6709,mp-6709,False,0.0,-3.4255014665705135,2001,"# generated using pymatgen data_Ca3La3(BO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.60468422 _cell_length_b 10.60468422 _cell_length_c 6.44457600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000139 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3La3(BO3)5 _chemical_formula_sum 'Ca6 La6 B10 O30' _cell_volume 627.65422591 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.47301300 0.52698700 0.76418200 1 Ca Ca1 1 0.94602700 0.47301300 0.26418200 1 Ca Ca2 1 0.52698700 0.05397300 0.26418200 1 Ca Ca3 1 0.47301300 0.94602700 0.76418200 1 Ca Ca4 1 0.05397300 0.52698700 0.76418200 1 Ca Ca5 1 0.52698700 0.47301300 0.26418200 1 La La6 1 0.15561500 0.84438500 0.07951200 1 La La7 1 0.31123000 0.15561500 0.57951200 1 La La8 1 0.84438500 0.68877000 0.57951200 1 La La9 1 0.15561500 0.31123000 0.07951200 1 La La10 1 0.68877000 0.84438500 0.07951200 1 La La11 1 0.84438500 0.15561500 0.57951200 1 B B12 1 0.00000000 0.00000000 0.74616400 1 B B13 1 0.33333300 0.66666700 0.09817600 1 B B14 1 0.66666700 0.33333300 0.59817600 1 B B15 1 0.00000000 0.00000000 0.24616400 1 B B16 1 0.80206200 0.19793800 0.04781600 1 B B17 1 0.60412500 0.80206200 0.54781600 1 B B18 1 0.19793800 0.39587500 0.54781600 1 B B19 1 0.80206200 0.60412500 0.04781600 1 B B20 1 0.39587500 0.19793800 0.04781600 1 B B21 1 0.19793800 0.80206200 0.54781600 1 O O22 1 0.18085300 0.59042700 0.09750500 1 O O23 1 0.59042700 0.40957300 0.59750500 1 O O24 1 0.40957300 0.81914700 0.09750500 1 O O25 1 0.59042700 0.18085300 0.59750500 1 O O26 1 0.81914700 0.40957300 0.59750500 1 O O27 1 0.40957300 0.59042700 0.09750500 1 O O28 1 0.22593300 0.77406700 0.74503100 1 O O29 1 0.45186700 0.22593300 0.24503100 1 O O30 1 0.77406700 0.54813300 0.24503100 1 O O31 1 0.77406700 0.22593300 0.24503100 1 O O32 1 0.22593300 0.45186700 0.74503100 1 O O33 1 0.54813300 0.77406700 0.74503100 1 O O34 1 0.62819600 0.92842200 0.44634000 1 O O35 1 0.69977400 0.62819600 0.94634000 1 O O36 1 0.92842200 0.30022600 0.94634000 1 O O37 1 0.07157800 0.69977400 0.44634000 1 O O38 1 0.30022600 0.37180400 0.44634000 1 O O39 1 0.37180400 0.07157800 0.94634000 1 O O40 1 0.30022600 0.92842200 0.44634000 1 O O41 1 0.62819600 0.69977400 0.44634000 1 O O42 1 0.07157800 0.37180400 0.44634000 1 O O43 1 0.92842200 0.62819600 0.94634000 1 O O44 1 0.69977400 0.07157800 0.94634000 1 O O45 1 0.37180400 0.30022600 0.94634000 1 O O46 1 0.07529400 0.92470600 0.73952800 1 O O47 1 0.15058700 0.07529400 0.23952800 1 O O48 1 0.92470600 0.84941300 0.23952800 1 O O49 1 0.07529400 0.15058700 0.73952800 1 O O50 1 0.84941300 0.92470600 0.73952800 1 O O51 1 0.92470600 0.07529400 0.23952800 1 " 21242,mp-21242,False,0.0,-0.4717859266666665,2001,"# generated using pymatgen data_LiYbPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95719542 _cell_length_b 4.95719542 _cell_length_c 10.91960900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999228 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYbPb _chemical_formula_sum 'Li3 Yb3 Pb3' _cell_volume 232.38593179 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.80409500 1 Li Li1 1 0.33333300 0.66666700 0.50000000 1 Li Li2 1 0.00000000 0.00000000 0.19590500 1 Yb Yb3 1 0.66666700 0.33333300 0.33346700 1 Yb Yb4 1 0.66666700 0.33333300 0.66653300 1 Yb Yb5 1 0.66666700 0.33333300 0.00000000 1 Pb Pb6 1 0.33333300 0.66666700 0.15486100 1 Pb Pb7 1 0.33333300 0.66666700 0.84513900 1 Pb Pb8 1 0.00000000 0.00000000 0.50000000 1 " 1079626,mp-1079626,False,0.0,-0.5061221947916668,2001,"# generated using pymatgen data_TbNiBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.60118700 _cell_length_b 3.60118700 _cell_length_c 7.53104200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbNiBC _chemical_formula_sum 'Tb2 Ni2 B2 C2' _cell_volume 97.66667823 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.83226900 1 Tb Tb1 1 0.50000000 0.00000000 0.16773100 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 B B4 1 0.50000000 0.00000000 0.64617100 1 B B5 1 0.00000000 0.50000000 0.35382900 1 C C6 1 0.50000000 0.00000000 0.84412900 1 C C7 1 0.00000000 0.50000000 0.15587100 1 " 551806,mp-551806,False,0.0,-1.6730862727777789,2001,"# generated using pymatgen data_CoTeMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11611513 _cell_length_b 5.33199836 _cell_length_c 9.18593502 _cell_angle_alpha 90.01099808 _cell_angle_beta 89.99646012 _cell_angle_gamma 90.00615388 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTeMoO6 _chemical_formula_sum 'Co2 Te2 Mo2 O12' _cell_volume 250.58419426 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50001500 0.50000800 0.52594800 1 Co Co1 1 0.00000600 0.99996200 0.47405000 1 Te Te2 1 0.99996300 0.49998800 0.26033500 1 Te Te3 1 0.50004100 0.00000900 0.73971200 1 Mo Mo4 1 0.49998800 0.99996200 0.19800600 1 Mo Mo5 1 0.99999500 0.49999100 0.80196600 1 O O6 1 0.24200200 0.81523000 0.29968900 1 O O7 1 0.75793100 0.18477200 0.29970800 1 O O8 1 0.74203300 0.68481700 0.70031700 1 O O9 1 0.25801800 0.31520600 0.70031900 1 O O10 1 0.28127000 0.82084200 0.60369400 1 O O11 1 0.71879500 0.17918800 0.60372200 1 O O12 1 0.78126700 0.67914400 0.39633800 1 O O13 1 0.21872600 0.32084700 0.39631200 1 O O14 1 0.66089300 0.79137100 0.08352900 1 O O15 1 0.16096200 0.70865400 0.91643100 1 O O16 1 0.83907000 0.29135600 0.91641700 1 O O17 1 0.33902500 0.20865300 0.08350700 1 " 556265,mp-556265,False,0.017532499117648648,-2.2327456257403657,2001,"# generated using pymatgen data_Cs6Si2NiO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99878000 _cell_length_b 7.16153191 _cell_length_c 8.09770168 _cell_angle_alpha 87.48593771 _cell_angle_beta 88.52952292 _cell_angle_gamma 69.32839521 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs6Si2NiO8 _chemical_formula_sum 'Cs6 Si2 Ni1 O8' _cell_volume 379.35443333 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.20194900 0.70246800 0.01088000 1 Cs Cs1 1 0.72085000 0.20934100 0.47781400 1 Cs Cs2 1 0.79805100 0.29753200 0.98912000 1 Cs Cs3 1 0.65975100 0.83050800 0.16729200 1 Cs Cs4 1 0.34024900 0.16949200 0.83270800 1 Cs Cs5 1 0.27915000 0.79065900 0.52218600 1 Si Si6 1 0.77885200 0.73650400 0.72241800 1 Si Si7 1 0.22114800 0.26349600 0.27758200 1 Ni Ni8 1 0.00000000 0.50000000 0.50000000 1 O O9 1 0.00832300 0.47003700 0.26403300 1 O O10 1 0.76609000 0.74369200 0.51398200 1 O O11 1 0.99167700 0.52996300 0.73596700 1 O O12 1 0.42099000 0.29690300 0.18838400 1 O O13 1 0.81575500 0.93306000 0.79253200 1 O O14 1 0.23391000 0.25630800 0.48601800 1 O O15 1 0.57901000 0.70309700 0.81161600 1 O O16 1 0.18424500 0.06694000 0.20746800 1 " 6183,mp-6183,False,0.0,-2.7428502240000006,2001,"# generated using pymatgen data_Ba2PrRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07697962 _cell_length_b 6.07697962 _cell_length_c 6.12725577 _cell_angle_alpha 60.00554275 _cell_angle_beta 60.00554275 _cell_angle_gamma 59.97041579 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2PrRuO6 _chemical_formula_sum 'Ba2 Pr1 Ru1 O6' _cell_volume 159.98001738 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.74823200 0.74823200 0.25485800 1 Ba Ba1 1 0.25176800 0.25176800 0.74514200 1 Pr Pr2 1 0.50000000 0.50000000 0.00000000 1 Ru Ru3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.22847100 0.22847100 0.22244000 1 O O5 1 0.77152900 0.77152900 0.77756000 1 O O6 1 0.25669500 0.79532400 0.70157200 1 O O7 1 0.20467600 0.74330500 0.29842800 1 O O8 1 0.74330500 0.20467600 0.29842800 1 O O9 1 0.79532400 0.25669500 0.70157200 1 " 4983,mp-4983,False,0.024759922750000385,-0.3813855957499996,2001,"# generated using pymatgen data_Nd7Al7Co6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.85095900 _cell_length_b 13.85095900 _cell_length_c 4.17515400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd7Al7Co6 _chemical_formula_sum 'Nd14 Al14 Co12' _cell_volume 800.99939205 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Nd Nd1 1 0.50000000 0.50000000 0.00000000 1 Nd Nd2 1 0.86849300 0.36849300 0.50000000 1 Nd Nd3 1 0.36849300 0.13150700 0.50000000 1 Nd Nd4 1 0.63150700 0.86849300 0.50000000 1 Nd Nd5 1 0.13150700 0.63150700 0.50000000 1 Nd Nd6 1 0.04768600 0.26147600 0.00000000 1 Nd Nd7 1 0.26147600 0.95231400 0.00000000 1 Nd Nd8 1 0.73852400 0.04768600 0.00000000 1 Nd Nd9 1 0.95231400 0.73852400 0.00000000 1 Nd Nd10 1 0.45231400 0.76147600 0.00000000 1 Nd Nd11 1 0.54768600 0.23852400 0.00000000 1 Nd Nd12 1 0.76147600 0.54768600 0.00000000 1 Nd Nd13 1 0.23852400 0.45231400 0.00000000 1 Al Al14 1 0.50000000 0.00000000 0.00000000 1 Al Al15 1 0.00000000 0.50000000 0.00000000 1 Al Al16 1 0.71443500 0.21443500 0.50000000 1 Al Al17 1 0.21443500 0.28556500 0.50000000 1 Al Al18 1 0.78556500 0.71443500 0.50000000 1 Al Al19 1 0.28556500 0.78556500 0.50000000 1 Al Al20 1 0.13892900 0.09812900 0.50000000 1 Al Al21 1 0.09812900 0.86107100 0.50000000 1 Al Al22 1 0.90187100 0.13892900 0.50000000 1 Al Al23 1 0.86107100 0.90187100 0.50000000 1 Al Al24 1 0.36107100 0.59812900 0.50000000 1 Al Al25 1 0.63892900 0.40187100 0.50000000 1 Al Al26 1 0.59812900 0.63892900 0.50000000 1 Al Al27 1 0.40187100 0.36107100 0.50000000 1 Co Co28 1 0.57343200 0.07343200 0.50000000 1 Co Co29 1 0.07343200 0.42656800 0.50000000 1 Co Co30 1 0.92656800 0.57343200 0.50000000 1 Co Co31 1 0.42656800 0.92656800 0.50000000 1 Co Co32 1 0.33534300 0.28848300 0.00000000 1 Co Co33 1 0.28848300 0.66465700 0.00000000 1 Co Co34 1 0.71151700 0.33534300 0.00000000 1 Co Co35 1 0.66465700 0.71151700 0.00000000 1 Co Co36 1 0.16465700 0.78848300 0.00000000 1 Co Co37 1 0.83534300 0.21151700 0.00000000 1 Co Co38 1 0.78848300 0.83534300 0.00000000 1 Co Co39 1 0.21151700 0.16465700 0.00000000 1 " 554009,mp-554009,False,0.0066646836875055016,-3.818018064249999,2001,"# generated using pymatgen data_Er4Si3O11F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49085700 _cell_length_b 6.62078056 _cell_length_c 13.28613717 _cell_angle_alpha 87.65828269 _cell_angle_beta 85.89311198 _cell_angle_gamma 60.85987891 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er4Si3O11F2 _chemical_formula_sum 'Er8 Si6 O22 F4' _cell_volume 497.40703245 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.78098000 0.78693400 0.47135200 1 Er Er1 1 0.82177300 0.30764500 0.32897200 1 Er Er2 1 0.93912300 0.27449800 0.02632500 1 Er Er3 1 0.06087700 0.72550200 0.97367500 1 Er Er4 1 0.67504600 0.62090300 0.79669500 1 Er Er5 1 0.17822700 0.69235500 0.67102800 1 Er Er6 1 0.21902000 0.21306600 0.52864800 1 Er Er7 1 0.32495400 0.37909700 0.20330500 1 Si Si8 1 0.49244000 0.25153400 0.93506100 1 Si Si9 1 0.23184400 0.15319300 0.78306800 1 Si Si10 1 0.50756000 0.74846600 0.06493900 1 Si Si11 1 0.76815600 0.84680700 0.21693200 1 Si Si12 1 0.73272200 0.26924600 0.57913600 1 Si Si13 1 0.26727800 0.73075400 0.42086400 1 O O14 1 0.79662600 0.67618100 0.31380800 1 O O15 1 0.73539900 0.66259600 0.97940400 1 O O16 1 0.01230500 0.93995700 0.38784700 1 O O17 1 0.98924200 0.28595600 0.85514600 1 O O18 1 0.40737000 0.84124700 0.47904200 1 O O19 1 0.20337400 0.32381900 0.68619200 1 O O20 1 0.53314700 0.90376000 0.15249300 1 O O21 1 0.98769500 0.06004300 0.61215300 1 O O22 1 0.46685300 0.09624000 0.84750700 1 O O23 1 0.42277900 0.54578000 0.33163800 1 O O24 1 0.01075800 0.71404400 0.14485400 1 O O25 1 0.68782800 0.11351000 0.24651600 1 O O26 1 0.26460100 0.33740400 0.02059600 1 O O27 1 0.82700800 0.40636200 0.49205500 1 O O28 1 0.17299200 0.59363800 0.50794500 1 O O29 1 0.31217200 0.88649000 0.75348400 1 O O30 1 0.59263000 0.15875300 0.52095800 1 O O31 1 0.24890100 0.90593100 0.01887700 1 O O32 1 0.55591400 0.49778900 0.11263300 1 O O33 1 0.57722100 0.45422000 0.66836200 1 O O34 1 0.44408600 0.50221100 0.88736700 1 O O35 1 0.75109900 0.09406900 0.98112300 1 F F36 1 0.03554100 0.26931200 0.18509300 1 F F37 1 0.79494100 0.74113900 0.64562500 1 F F38 1 0.96445900 0.73068800 0.81490700 1 F F39 1 0.20505900 0.25886100 0.35437500 1 " 6694,mp-6694,False,0.0,-3.2239486793908054,2001,"# generated using pymatgen data_Cs2Zr(SiO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33231160 _cell_length_b 7.33231160 _cell_length_c 10.43867100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999640 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Zr(SiO3)3 _chemical_formula_sum 'Cs4 Zr2 Si6 O18' _cell_volume 486.02396398 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.33333300 0.66666700 0.43633300 1 Cs Cs1 1 0.66666700 0.33333300 0.93633300 1 Cs Cs2 1 0.66666700 0.33333300 0.56366700 1 Cs Cs3 1 0.33333300 0.66666700 0.06366700 1 Zr Zr4 1 0.00000000 0.00000000 0.50000000 1 Zr Zr5 1 0.00000000 0.00000000 0.00000000 1 Si Si6 1 0.61016000 0.76457900 0.75000000 1 Si Si7 1 0.84558100 0.61016000 0.25000000 1 Si Si8 1 0.76457900 0.15441900 0.25000000 1 Si Si9 1 0.23542100 0.84558100 0.75000000 1 Si Si10 1 0.15441900 0.38984000 0.75000000 1 Si Si11 1 0.38984000 0.23542100 0.25000000 1 O O12 1 0.26024600 0.19698900 0.38203000 1 O O13 1 0.06325700 0.26024600 0.88203000 1 O O14 1 0.19698900 0.93674300 0.88203000 1 O O15 1 0.80301100 0.06325700 0.38203000 1 O O16 1 0.93674300 0.73975400 0.38203000 1 O O17 1 0.73975400 0.80301100 0.88203000 1 O O18 1 0.73975400 0.80301100 0.61797000 1 O O19 1 0.93674300 0.73975400 0.11797000 1 O O20 1 0.80301100 0.06325700 0.11797000 1 O O21 1 0.19698900 0.93674300 0.61797000 1 O O22 1 0.06325700 0.26024600 0.61797000 1 O O23 1 0.26024600 0.19698900 0.11797000 1 O O24 1 0.51173600 0.09470400 0.25000000 1 O O25 1 0.41703100 0.51173600 0.75000000 1 O O26 1 0.09470400 0.58296900 0.75000000 1 O O27 1 0.90529600 0.41703100 0.25000000 1 O O28 1 0.58296900 0.48826400 0.25000000 1 O O29 1 0.48826400 0.90529600 0.75000000 1 " 20663,mp-20663,False,0.0,-0.3568846572222224,2001,"# generated using pymatgen data_TmCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.60733375 _cell_length_b 4.60733375 _cell_length_c 7.32402600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999642 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmCuPb _chemical_formula_sum 'Tm2 Cu2 Pb2' _cell_volume 134.64178829 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.99739200 1 Tm Tm1 1 0.00000000 0.00000000 0.49739200 1 Cu Cu2 1 0.66666700 0.33333300 0.32319100 1 Cu Cu3 1 0.33333300 0.66666700 0.82319100 1 Pb Pb4 1 0.66666700 0.33333300 0.72561700 1 Pb Pb5 1 0.33333300 0.66666700 0.22561700 1 " 561033,mp-561033,False,0.03248864979166566,-0.5418611013673369,2001,"# generated using pymatgen data_CsCu5S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91495300 _cell_length_b 9.01488900 _cell_length_c 9.60712700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCu5S3 _chemical_formula_sum 'Cs2 Cu10 S6' _cell_volume 339.06305292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.05898800 0.25000000 1 Cs Cs1 1 0.00000000 0.94101200 0.75000000 1 Cu Cu2 1 0.50000000 0.71444400 0.25000000 1 Cu Cu3 1 0.50000000 0.57675500 0.88672900 1 Cu Cu4 1 0.00000000 0.63998100 0.07809300 1 Cu Cu5 1 0.50000000 0.42324500 0.38672900 1 Cu Cu6 1 0.50000000 0.42324500 0.11327100 1 Cu Cu7 1 0.00000000 0.36001900 0.92190700 1 Cu Cu8 1 0.00000000 0.36001900 0.57809300 1 Cu Cu9 1 0.50000000 0.57675500 0.61327100 1 Cu Cu10 1 0.00000000 0.63998100 0.42190700 1 Cu Cu11 1 0.50000000 0.28555600 0.75000000 1 S S12 1 0.50000000 0.22032200 0.52799900 1 S S13 1 0.00000000 0.45750200 0.25000000 1 S S14 1 0.50000000 0.77967800 0.02799900 1 S S15 1 0.00000000 0.54249800 0.75000000 1 S S16 1 0.50000000 0.22032200 0.97200100 1 S S17 1 0.50000000 0.77967800 0.47200100 1 " 555263,mp-555263,False,0.07259186214285762,-2.692394458571428,2001,"# generated using pymatgen data_AlV2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80790787 _cell_length_b 5.80790787 _cell_length_c 5.80790734 _cell_angle_alpha 61.16213114 _cell_angle_beta 61.16213095 _cell_angle_gamma 61.16213672 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlV2O4 _chemical_formula_sum 'Al2 V4 O8' _cell_volume 142.15237871 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.62341000 0.62341000 0.62341000 1 Al Al1 1 0.37659000 0.37659000 0.37659000 1 V V2 1 0.00000000 0.50000000 0.00000000 1 V V3 1 0.00000000 0.00000000 0.00000000 1 V V4 1 0.50000000 0.00000000 0.00000000 1 V V5 1 0.00000000 0.00000000 0.50000000 1 O O6 1 0.25369700 0.74777500 0.74777500 1 O O7 1 0.25222500 0.25222500 0.74630300 1 O O8 1 0.25222500 0.74630300 0.25222500 1 O O9 1 0.24885500 0.24885500 0.24885500 1 O O10 1 0.74777500 0.74777500 0.25369700 1 O O11 1 0.74630300 0.25222500 0.25222500 1 O O12 1 0.74777500 0.25369700 0.74777500 1 O O13 1 0.75114500 0.75114500 0.75114500 1 " 20282,mp-20282,False,0.0,-2.785557716086207,2001,"# generated using pymatgen data_CsPbF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83781742 _cell_length_b 6.83781742 _cell_length_c 6.83781737 _cell_angle_alpha 61.19552194 _cell_angle_beta 61.19552194 _cell_angle_gamma 61.19551689 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPbF3 _chemical_formula_sum 'Cs2 Pb2 F6' _cell_volume 232.14681542 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75945900 0.75945900 0.75945900 1 Cs Cs1 1 0.25945900 0.25945900 0.25945900 1 Pb Pb2 1 0.00550500 0.00550500 0.00550500 1 Pb Pb3 1 0.50550500 0.50550500 0.50550500 1 F F4 1 0.70912900 0.22633800 0.81436900 1 F F5 1 0.22633800 0.81436900 0.70912900 1 F F6 1 0.81436900 0.70912900 0.22633800 1 F F7 1 0.31436900 0.72633800 0.20912900 1 F F8 1 0.20912900 0.31436900 0.72633800 1 F F9 1 0.72633800 0.20912900 0.31436900 1 " 21239,mp-21239,False,0.12808194900000203,0.05186261133333498,2001,"# generated using pymatgen data_FePb2(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14527107 _cell_length_b 7.14527107 _cell_length_c 5.81097300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999143 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePb2(CN)6 _chemical_formula_sum 'Fe1 Pb2 C6 N6' _cell_volume 256.93125947 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.66666700 0.33333300 0.43660300 1 Pb Pb2 1 0.33333300 0.66666700 0.56339700 1 C C3 1 0.23606300 0.18513600 0.81515000 1 C C4 1 0.81486400 0.05092700 0.81515000 1 C C5 1 0.94907300 0.76393700 0.81515000 1 C C6 1 0.05092700 0.23606300 0.18485000 1 C C7 1 0.76393700 0.81486400 0.18485000 1 C C8 1 0.18513600 0.94907300 0.18485000 1 N N9 1 0.69214800 0.07664800 0.70111300 1 N N10 1 0.38450000 0.30785200 0.70111300 1 N N11 1 0.92335200 0.61550000 0.70111300 1 N N12 1 0.30785200 0.92335200 0.29888700 1 N N13 1 0.07664800 0.38450000 0.29888700 1 N N14 1 0.61550000 0.69214800 0.29888700 1 " 1202647,mp-1202647,False,0.0,-1.7393573725694447,2001,"# generated using pymatgen data_La2SbS5Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51588700 _cell_length_b 8.99205700 _cell_length_c 18.07430600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2SbS5Br _chemical_formula_sum 'La8 Sb4 S20 Br4' _cell_volume 896.47058152 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.27441700 0.47031900 1 La La1 1 0.25000000 0.77441700 0.02968100 1 La La2 1 0.75000000 0.72558300 0.52968100 1 La La3 1 0.75000000 0.22558300 0.97031900 1 La La4 1 0.25000000 0.34458700 0.19982600 1 La La5 1 0.25000000 0.84458700 0.30017400 1 La La6 1 0.75000000 0.65541300 0.80017400 1 La La7 1 0.75000000 0.15541300 0.69982600 1 Sb Sb8 1 0.75000000 0.51382400 0.33093700 1 Sb Sb9 1 0.75000000 0.01382400 0.16906300 1 Sb Sb10 1 0.25000000 0.48617600 0.66906300 1 Sb Sb11 1 0.25000000 0.98617600 0.83093700 1 S S12 1 0.06122500 0.15486500 0.32673300 1 S S13 1 0.43877500 0.65486500 0.17326700 1 S S14 1 0.56122500 0.84513500 0.67326700 1 S S15 1 0.93877500 0.34513500 0.82673300 1 S S16 1 0.93877500 0.84513500 0.67326700 1 S S17 1 0.56122500 0.34513500 0.82673300 1 S S18 1 0.43877500 0.15486500 0.32673300 1 S S19 1 0.06122500 0.65486500 0.17326700 1 S S20 1 0.75000000 0.42647700 0.45728200 1 S S21 1 0.75000000 0.92647700 0.04271800 1 S S22 1 0.25000000 0.57352300 0.54271800 1 S S23 1 0.25000000 0.07352300 0.95728200 1 S S24 1 0.25000000 0.52033200 0.34638800 1 S S25 1 0.25000000 0.02033200 0.15361200 1 S S26 1 0.75000000 0.47966800 0.65361200 1 S S27 1 0.75000000 0.97966800 0.84638800 1 S S28 1 0.75000000 0.78180700 0.35777600 1 S S29 1 0.75000000 0.28180700 0.14222400 1 S S30 1 0.25000000 0.21819300 0.64222400 1 S S31 1 0.25000000 0.71819300 0.85777600 1 Br Br32 1 0.25000000 0.40368100 0.02801400 1 Br Br33 1 0.25000000 0.90368100 0.47198600 1 Br Br34 1 0.75000000 0.59631900 0.97198600 1 Br Br35 1 0.75000000 0.09631900 0.52801400 1 " 553980,mp-553980,False,0.022768903763441095,-0.9319365764798853,2001,"# generated using pymatgen data_Cs2Ni(PS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.93796600 _cell_length_b 5.94557800 _cell_length_c 9.56936279 _cell_angle_alpha 55.20133565 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Ni(PS3)2 _chemical_formula_sum 'Cs4 Ni2 P4 S12' _cell_volume 604.46647855 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.67193000 0.29587300 0.96905300 1 Cs Cs1 1 0.32807000 0.70412700 0.03094700 1 Cs Cs2 1 0.82807000 0.29587300 0.46905300 1 Cs Cs3 1 0.17193000 0.70412700 0.53094700 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Ni Ni5 1 0.50000000 0.00000000 0.50000000 1 P P6 1 0.96199100 0.66657700 0.88128600 1 P P7 1 0.03800900 0.33342300 0.11871400 1 P P8 1 0.53800900 0.66657700 0.38128600 1 P P9 1 0.46199100 0.33342300 0.61871400 1 S S10 1 0.42672400 0.52835300 0.72988100 1 S S11 1 0.92672400 0.47164700 0.77011900 1 S S12 1 0.06719100 0.97539100 0.76817900 1 S S13 1 0.43280900 0.97539100 0.26817900 1 S S14 1 0.56719100 0.02460900 0.73182100 1 S S15 1 0.65442500 0.79614200 0.46182300 1 S S16 1 0.15442500 0.20385800 0.03817700 1 S S17 1 0.84557500 0.79614200 0.96182300 1 S S18 1 0.57327600 0.47164700 0.27011900 1 S S19 1 0.07327600 0.52835300 0.22988100 1 S S20 1 0.93280900 0.02460900 0.23182100 1 S S21 1 0.34557500 0.20385800 0.53817700 1 " 554581,mp-554581,False,0.0,-1.223122433094697,2001,"# generated using pymatgen data_KSmP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.52435500 _cell_length_b 9.08872500 _cell_length_c 9.84734776 _cell_angle_alpha 89.69040158 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSmP2S7 _chemical_formula_sum 'K4 Sm4 P8 S28' _cell_volume 1120.91135136 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.80757900 0.13140000 0.39389000 1 K K1 1 0.69242100 0.63140000 0.39389000 1 K K2 1 0.30757900 0.36860000 0.60611000 1 K K3 1 0.19242100 0.86860000 0.60611000 1 Sm Sm4 1 0.35769600 0.60682700 0.14204900 1 Sm Sm5 1 0.85769600 0.89317300 0.85795100 1 Sm Sm6 1 0.64230400 0.39317300 0.85795100 1 Sm Sm7 1 0.14230400 0.10682700 0.14204900 1 P P8 1 0.39613700 0.97741300 0.27443700 1 P P9 1 0.03552100 0.19664800 0.81682300 1 P P10 1 0.60386300 0.02258700 0.72556300 1 P P11 1 0.53552100 0.30335200 0.18317700 1 P P12 1 0.10386300 0.47741300 0.27443700 1 P P13 1 0.46447900 0.69664800 0.81682300 1 P P14 1 0.89613700 0.52258700 0.72556300 1 P P15 1 0.96447900 0.80335200 0.18317700 1 S S16 1 0.55676600 0.21070600 0.63398100 1 S S17 1 0.55730100 0.67681900 0.98572900 1 S S18 1 0.52516400 0.56804100 0.66848200 1 S S19 1 0.82880900 0.57474500 0.90813600 1 S S20 1 0.69166800 0.35221000 0.14694400 1 S S21 1 0.04989400 0.42100900 0.75259800 1 S S22 1 0.17119100 0.42525500 0.09186400 1 S S23 1 0.32880900 0.92525500 0.09186400 1 S S24 1 0.79065300 0.38926400 0.63045000 1 S S25 1 0.44323400 0.78929400 0.36601900 1 S S26 1 0.29065300 0.11073600 0.36955000 1 S S27 1 0.20934700 0.61073600 0.36955000 1 S S28 1 0.05676600 0.28929400 0.36601900 1 S S29 1 0.47483600 0.43195900 0.33151800 1 S S30 1 0.94323400 0.71070600 0.63398100 1 S S31 1 0.54989400 0.07899100 0.24740200 1 S S32 1 0.44269900 0.32318100 0.01427100 1 S S33 1 0.70934700 0.88926400 0.63045000 1 S S34 1 0.02516400 0.93195900 0.33151800 1 S S35 1 0.45010600 0.92100900 0.75259800 1 S S36 1 0.19166800 0.14779000 0.85305600 1 S S37 1 0.94269900 0.17681900 0.98572900 1 S S38 1 0.80833200 0.85221000 0.14694400 1 S S39 1 0.05730100 0.82318100 0.01427100 1 S S40 1 0.95010600 0.57899100 0.24740200 1 S S41 1 0.67119100 0.07474500 0.90813600 1 S S42 1 0.30833200 0.64779000 0.85305600 1 S S43 1 0.97483600 0.06804100 0.66848200 1 " 560602,mp-560602,False,0.4112986754166661,0.41129867541666637,2001,"# generated using pymatgen data_O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85982900 _cell_length_b 7.12835500 _cell_length_c 7.98357300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural O2 _chemical_formula_sum O24 _cell_volume 390.39110207 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy O O0 1 0.75730700 0.36298000 0.00318000 1 O O1 1 0.44624600 0.93867800 0.69854100 1 O O2 1 0.25730700 0.13702000 0.99682000 1 O O3 1 0.74269300 0.63702000 0.50318000 1 O O4 1 0.25730700 0.36298000 0.49682000 1 O O5 1 0.15561700 0.18728100 0.12393400 1 O O6 1 0.65561700 0.18728100 0.37606600 1 O O7 1 0.05375400 0.06132200 0.19854100 1 O O8 1 0.94624600 0.56132200 0.30145900 1 O O9 1 0.05375400 0.43867800 0.69854100 1 O O10 1 0.55375400 0.06132200 0.30145900 1 O O11 1 0.75730700 0.13702000 0.50318000 1 O O12 1 0.24269300 0.63702000 0.99682000 1 O O13 1 0.94624600 0.93867800 0.80145900 1 O O14 1 0.44624600 0.56132200 0.19854100 1 O O15 1 0.65561700 0.31271900 0.87606600 1 O O16 1 0.34438300 0.81271900 0.62393400 1 O O17 1 0.74269300 0.86298000 0.00318000 1 O O18 1 0.84438300 0.68728100 0.37606600 1 O O19 1 0.15561700 0.31271900 0.62393400 1 O O20 1 0.24269300 0.86298000 0.49682000 1 O O21 1 0.55375400 0.43867800 0.80145900 1 O O22 1 0.84438300 0.81271900 0.87606600 1 O O23 1 0.34438300 0.68728100 0.12393400 1 " 1199527,mp-1199527,False,0.3974666866666663,-0.9437013327777777,2001,"# generated using pymatgen data_PbCNO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08361500 _cell_length_b 6.20867300 _cell_length_c 10.26459469 _cell_angle_alpha 75.50864962 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbCNO6 _chemical_formula_sum 'Pb4 C4 N4 O24' _cell_volume 498.77508940 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.42107600 0.50580200 0.73139600 1 Pb Pb1 1 0.92107600 0.99419800 0.26860400 1 Pb Pb2 1 0.57892400 0.49419800 0.26860400 1 Pb Pb3 1 0.07892400 0.00580200 0.73139600 1 C C4 1 0.54897400 0.93296000 0.45596700 1 C C5 1 0.04897400 0.56704000 0.54403300 1 C C6 1 0.45102600 0.06704000 0.54403300 1 C C7 1 0.95102600 0.43296000 0.45596700 1 N N8 1 0.70417500 0.80108800 0.83123000 1 N N9 1 0.20417500 0.69891200 0.16877000 1 N N10 1 0.29582500 0.19891200 0.16877000 1 N N11 1 0.79582500 0.30108800 0.83123000 1 O O12 1 0.14057800 0.44671000 0.63377200 1 O O13 1 0.64057800 0.05329000 0.36622800 1 O O14 1 0.85942200 0.55329000 0.36622800 1 O O15 1 0.35942200 0.94671000 0.63377200 1 O O16 1 0.52802700 0.72668000 0.47988500 1 O O17 1 0.02802700 0.77332000 0.52011500 1 O O18 1 0.47197300 0.27332000 0.52011500 1 O O19 1 0.97197300 0.22668000 0.47988500 1 O O20 1 0.74109600 0.79347600 0.71262800 1 O O21 1 0.24109600 0.70652400 0.28737200 1 O O22 1 0.25890400 0.20652400 0.28737200 1 O O23 1 0.75890400 0.29347600 0.71262800 1 O O24 1 0.55716300 0.76497700 0.87386300 1 O O25 1 0.05716300 0.73502300 0.12613700 1 O O26 1 0.44283700 0.23502300 0.12613700 1 O O27 1 0.94283700 0.26497700 0.87386300 1 O O28 1 0.68487300 0.34305700 0.90833500 1 O O29 1 0.18487300 0.15694300 0.09166500 1 O O30 1 0.31512700 0.65694300 0.09166500 1 O O31 1 0.81512700 0.84305700 0.90833500 1 O O32 1 0.31028700 0.13537300 0.83341700 1 O O33 1 0.81028700 0.36462700 0.16658300 1 O O34 1 0.68971300 0.86462700 0.16658300 1 O O35 1 0.18971300 0.63537300 0.83341700 1 " 556978,mp-556978,False,0.0395794808333334,-1.1918072445761496,2001,"# generated using pymatgen data_Na2S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34441000 _cell_length_b 7.14429900 _cell_length_c 8.39237500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2S _chemical_formula_sum 'Na8 S4' _cell_volume 260.48055481 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.14862700 0.42724700 1 Na Na1 1 0.75000000 0.47787600 0.32892100 1 Na Na2 1 0.75000000 0.97787600 0.17107900 1 Na Na3 1 0.75000000 0.35137300 0.92724700 1 Na Na4 1 0.25000000 0.52212400 0.67107900 1 Na Na5 1 0.75000000 0.85137300 0.57275300 1 Na Na6 1 0.25000000 0.64862700 0.07275300 1 Na Na7 1 0.25000000 0.02212400 0.82892100 1 S S8 1 0.25000000 0.75401700 0.38816200 1 S S9 1 0.25000000 0.25401700 0.11183800 1 S S10 1 0.75000000 0.74598300 0.88816200 1 S S11 1 0.75000000 0.24598300 0.61183800 1 " 3346,mp-3346,False,0.0,-0.8500113849999996,2001,"# generated using pymatgen data_HoZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82791268 _cell_length_b 8.82791268 _cell_length_c 8.82791268 _cell_angle_alpha 152.01172391 _cell_angle_beta 152.01172391 _cell_angle_gamma 39.99618188 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoZrSb _chemical_formula_sum 'Ho2 Zr2 Sb2' _cell_volume 151.22340610 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.67647800 0.67647800 0.00000000 1 Ho Ho1 1 0.32352200 0.32352200 0.00000000 1 Zr Zr2 1 0.50000000 0.00000000 0.50000000 1 Zr Zr3 1 0.00000000 0.50000000 0.50000000 1 Sb Sb4 1 0.13401800 0.13401800 0.00000000 1 Sb Sb5 1 0.86598200 0.86598200 0.00000000 1 " 560305,mp-560305,False,0.35998085841346317,-1.6076597755769233,2001,"# generated using pymatgen data_MgGaMo4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.45350162 _cell_length_b 9.45350162 _cell_length_c 9.45350162 _cell_angle_alpha 144.08107258 _cell_angle_beta 142.07525901 _cell_angle_gamma 53.22553721 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgGaMo4O7 _chemical_formula_sum 'Mg2 Ga2 Mo8 O14' _cell_volume 302.72640950 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.50000000 1 Mg Mg1 1 0.50000000 0.50000000 0.00000000 1 Ga Ga2 1 0.69489400 0.94489400 0.75000000 1 Ga Ga3 1 0.30510600 0.05510600 0.25000000 1 Mo Mo4 1 0.11285400 0.63488500 0.02203100 1 Mo Mo5 1 0.22680200 0.74638000 0.48042200 1 Mo Mo6 1 0.77319800 0.25362000 0.51957800 1 Mo Mo7 1 0.88714600 0.36511500 0.97796900 1 Mo Mo8 1 0.23404200 0.25362000 0.98042200 1 Mo Mo9 1 0.11285400 0.09082300 0.47796900 1 Mo Mo10 1 0.88714600 0.90917700 0.52203100 1 Mo Mo11 1 0.76595800 0.74638000 0.01957800 1 O O12 1 0.24214000 0.24966400 0.50752400 1 O O13 1 0.24214000 0.73461700 0.99247600 1 O O14 1 0.61027200 0.12710400 0.48316900 1 O O15 1 0.09928700 0.62406200 0.47522400 1 O O16 1 0.90071300 0.37593800 0.52477600 1 O O17 1 0.85606500 0.87289600 0.98316900 1 O O18 1 0.38972800 0.87289600 0.51683100 1 O O19 1 0.14393500 0.12710400 0.01683100 1 O O20 1 0.50000000 0.00000000 0.00000000 1 O O21 1 0.64883800 0.62406200 0.02477600 1 O O22 1 0.35116200 0.37593800 0.97522400 1 O O23 1 0.75786000 0.75033600 0.49247600 1 O O24 1 0.75786000 0.26538300 0.00752400 1 O O25 1 0.50000000 0.50000000 0.50000000 1 " 20290,mp-20290,False,0.0,-0.3973038549999994,2001,"# generated using pymatgen data_TbCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.62046742 _cell_length_b 4.62046742 _cell_length_c 7.43462100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999175 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCuPb _chemical_formula_sum 'Tb2 Cu2 Pb2' _cell_volume 137.45524845 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.99690300 1 Tb Tb1 1 0.00000000 0.00000000 0.49690300 1 Cu Cu2 1 0.66666700 0.33333300 0.32221500 1 Cu Cu3 1 0.33333300 0.66666700 0.82221500 1 Pb Pb4 1 0.33333300 0.66666700 0.22678200 1 Pb Pb5 1 0.66666700 0.33333300 0.72678200 1 " 556374,mp-556374,False,0.0,-2.1689120867586213,2001,"# generated using pymatgen data_K2U3(IO5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07802100 _cell_length_b 8.05994170 _cell_length_c 9.23148350 _cell_angle_alpha 92.01380565 _cell_angle_beta 105.37874431 _cell_angle_gamma 91.39057865 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2U3(IO5)4 _chemical_formula_sum 'K2 U3 I4 O20' _cell_volume 507.16271573 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.74912700 0.39978100 0.15933000 1 K K1 1 0.25087300 0.60021900 0.84067000 1 U U2 1 0.54990000 0.91642300 0.19153200 1 U U3 1 0.45010000 0.08357700 0.80846800 1 U U4 1 0.00000000 0.00000000 0.00000000 1 I I5 1 0.29515900 0.34924800 0.44036700 1 I I6 1 0.70484100 0.65075200 0.55963300 1 I I7 1 0.87758300 0.20636500 0.62441700 1 I I8 1 0.12241700 0.79363500 0.37558300 1 O O9 1 0.30924500 0.98833900 0.98671000 1 O O10 1 0.69075500 0.01166100 0.01329000 1 O O11 1 0.88986600 0.89295100 0.28944700 1 O O12 1 0.65063300 0.47247200 0.42548700 1 O O13 1 0.95463700 0.78638600 0.92176100 1 O O14 1 0.34936700 0.52752800 0.57451300 1 O O15 1 0.57379700 0.12904200 0.27389100 1 O O16 1 0.08760700 0.59230600 0.27812200 1 O O17 1 0.77432600 0.09444200 0.76548600 1 O O18 1 0.11013400 0.10704900 0.71055300 1 O O19 1 0.43136000 0.18966100 0.56152500 1 O O20 1 0.52956400 0.70096200 0.11475300 1 O O21 1 0.56864000 0.81033900 0.43847500 1 O O22 1 0.04303300 0.28523300 0.44265900 1 O O23 1 0.47043600 0.29903800 0.88524700 1 O O24 1 0.42620300 0.87095800 0.72610900 1 O O25 1 0.04536300 0.21361400 0.07823900 1 O O26 1 0.22567400 0.90555800 0.23451400 1 O O27 1 0.95696700 0.71476700 0.55734100 1 O O28 1 0.91239300 0.40769400 0.72187800 1 " 20281,mp-20281,False,0.0,-1.0658426074999998,2001,"# generated using pymatgen data_DySiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24933100 _cell_length_b 6.88491400 _cell_length_c 7.41922200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DySiIr _chemical_formula_sum 'Dy4 Si4 Ir4' _cell_volume 217.05882503 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.75000000 0.50028100 0.81296800 1 Dy Dy1 1 0.25000000 0.99971900 0.31296800 1 Dy Dy2 1 0.75000000 0.00028100 0.68703200 1 Dy Dy3 1 0.25000000 0.49971900 0.18703200 1 Si Si4 1 0.25000000 0.79851500 0.89184500 1 Si Si5 1 0.25000000 0.29851500 0.60815500 1 Si Si6 1 0.75000000 0.20148500 0.10815500 1 Si Si7 1 0.75000000 0.70148500 0.39184500 1 Ir Ir8 1 0.25000000 0.65683200 0.56957800 1 Ir Ir9 1 0.25000000 0.15683200 0.93042200 1 Ir Ir10 1 0.75000000 0.84316800 0.06957800 1 Ir Ir11 1 0.75000000 0.34316800 0.43042200 1 " 554420,mp-554420,False,0.025013623124999995,-3.7668133213541672,2001,"# generated using pymatgen data_Y2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95507000 _cell_length_b 6.74924700 _cell_length_c 9.14394659 _cell_angle_alpha 73.62205771 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2SiO5 _chemical_formula_sum 'Y8 Si4 O20' _cell_volume 411.81337915 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.64084000 0.93497200 0.87723400 1 Y Y1 1 0.35916000 0.06502800 0.12276600 1 Y Y2 1 0.14084000 0.56502800 0.12276600 1 Y Y3 1 0.85916000 0.43497200 0.87723400 1 Y Y4 1 0.12544300 0.73187600 0.47285800 1 Y Y5 1 0.62544300 0.76812400 0.52714200 1 Y Y6 1 0.37455700 0.23187600 0.47285800 1 Y Y7 1 0.87455700 0.26812400 0.52714200 1 Si Si8 1 0.41222700 0.47095700 0.79942100 1 Si Si9 1 0.91222700 0.02904300 0.20057900 1 Si Si10 1 0.58777300 0.52904300 0.20057900 1 Si Si11 1 0.08777300 0.97095700 0.79942100 1 O O12 1 0.88104900 0.55875300 0.61390800 1 O O13 1 0.13510500 0.00994800 0.61503600 1 O O14 1 0.57319400 0.65698800 0.79248400 1 O O15 1 0.72147600 0.02472200 0.10187500 1 O O16 1 0.11895100 0.44124700 0.38609200 1 O O17 1 0.04810300 0.23141800 0.12654000 1 O O18 1 0.38104900 0.94124700 0.38609200 1 O O19 1 0.42680600 0.34301200 0.20751600 1 O O20 1 0.22147600 0.47527800 0.89812500 1 O O21 1 0.27852400 0.97527800 0.89812500 1 O O22 1 0.54810300 0.26858200 0.87346000 1 O O23 1 0.92680600 0.15698800 0.79248400 1 O O24 1 0.61895100 0.05875300 0.61390800 1 O O25 1 0.95189700 0.76858200 0.87346000 1 O O26 1 0.07319400 0.84301200 0.20751600 1 O O27 1 0.36489500 0.50994800 0.61503600 1 O O28 1 0.63510500 0.49005200 0.38496400 1 O O29 1 0.77852400 0.52472200 0.10187500 1 O O30 1 0.86489500 0.99005200 0.38496400 1 O O31 1 0.45189700 0.73141800 0.12654000 1 " 559706,mp-559706,False,0.0,-2.960003497569444,2001,"# generated using pymatgen data_Li3Gd(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.50026200 _cell_length_b 8.80703100 _cell_length_c 10.17817430 _cell_angle_alpha 63.09797581 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3Gd(BO3)2 _chemical_formula_sum 'Li12 Gd4 B8 O24' _cell_volume 519.62346075 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.56176900 0.29552300 0.66619800 1 Li Li1 1 0.25617400 0.39530100 0.47826000 1 Li Li2 1 0.24382600 0.39530100 0.97826000 1 Li Li3 1 0.75617400 0.60469900 0.02174000 1 Li Li4 1 0.78080400 0.16393600 0.54068300 1 Li Li5 1 0.06176900 0.70447700 0.83380200 1 Li Li6 1 0.43823100 0.70447700 0.33380200 1 Li Li7 1 0.21919600 0.83606400 0.45931700 1 Li Li8 1 0.74382600 0.60469900 0.52174000 1 Li Li9 1 0.28080400 0.83606400 0.95931700 1 Li Li10 1 0.71919600 0.16393600 0.04068300 1 Li Li11 1 0.93823100 0.29552300 0.16619800 1 Gd Gd12 1 0.97233800 0.81739600 0.19992000 1 Gd Gd13 1 0.47233800 0.18260400 0.30008000 1 Gd Gd14 1 0.02766200 0.18260400 0.80008000 1 Gd Gd15 1 0.52766200 0.81739600 0.69992000 1 B B16 1 0.66285700 0.45950400 0.32266000 1 B B17 1 0.67224500 0.94775100 0.89242200 1 B B18 1 0.33714300 0.54049600 0.67734000 1 B B19 1 0.83714300 0.45950400 0.82266000 1 B B20 1 0.17224500 0.05224900 0.60757800 1 B B21 1 0.32775500 0.05224900 0.10757800 1 B B22 1 0.16285700 0.54049600 0.17734000 1 B B23 1 0.82775500 0.94775100 0.39242200 1 O O24 1 0.71000800 0.61801300 0.31126900 1 O O25 1 0.43957300 0.66298700 0.55257300 1 O O26 1 0.78587400 0.98930000 0.98637500 1 O O27 1 0.28999200 0.38198700 0.68873100 1 O O28 1 0.81966600 0.05908000 0.24225200 1 O O29 1 0.21000800 0.38198700 0.18873100 1 O O30 1 0.56042700 0.33701300 0.44742700 1 O O31 1 0.70845200 0.41007700 0.21346000 1 O O32 1 0.93957300 0.33701300 0.94742700 1 O O33 1 0.06042700 0.66298700 0.05257300 1 O O34 1 0.28587400 0.01070000 0.51362500 1 O O35 1 0.21412600 0.01070000 0.01362500 1 O O36 1 0.43519900 0.20258900 0.06111800 1 O O37 1 0.78999200 0.61801300 0.81126900 1 O O38 1 0.79154800 0.41007700 0.71346000 1 O O39 1 0.93519900 0.79741100 0.43888200 1 O O40 1 0.31966600 0.94092000 0.25774800 1 O O41 1 0.56480100 0.79741100 0.93888200 1 O O42 1 0.18033400 0.94092000 0.75774800 1 O O43 1 0.29154800 0.58992300 0.78654000 1 O O44 1 0.20845200 0.58992300 0.28654000 1 O O45 1 0.71412600 0.98930000 0.48637500 1 O O46 1 0.06480100 0.20258900 0.56111800 1 O O47 1 0.68033400 0.05908000 0.74225200 1 " 5779,mp-5779,False,0.00515918386363623,-3.118480028181818,2001,"# generated using pymatgen data_Sm3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55245035 _cell_length_b 6.55245035 _cell_length_c 7.53990300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.00024919 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3RuO7 _chemical_formula_sum 'Sm6 Ru2 O14' _cell_volume 302.22072876 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.47564900 0.91993800 0.75000000 1 Sm Sm1 1 0.52435100 0.08006200 0.25000000 1 Sm Sm2 1 0.91993800 0.47564900 0.75000000 1 Sm Sm3 1 0.08006200 0.52435100 0.25000000 1 Sm Sm4 1 0.00000000 0.00000000 0.50000000 1 Sm Sm5 1 0.00000000 0.00000000 0.00000000 1 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.58520500 0.58520500 0.75000000 1 O O9 1 0.41479500 0.41479500 0.25000000 1 O O10 1 0.84286600 0.10715500 0.75000000 1 O O11 1 0.15713400 0.89284500 0.25000000 1 O O12 1 0.10715500 0.84286600 0.75000000 1 O O13 1 0.89284500 0.15713400 0.25000000 1 O O14 1 0.43887000 0.18529600 0.96113200 1 O O15 1 0.56113000 0.81470400 0.46113200 1 O O16 1 0.18529600 0.43887000 0.96113200 1 O O17 1 0.81470400 0.56113000 0.46113200 1 O O18 1 0.43887000 0.18529600 0.53886800 1 O O19 1 0.56113000 0.81470400 0.03886800 1 O O20 1 0.81470400 0.56113000 0.03886800 1 O O21 1 0.18529600 0.43887000 0.53886800 1 " 1198002,mp-1198002,False,0.14794777812500026,-1.2394404076652303,2001,"# generated using pymatgen data_Cs2VS5O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.67329600 _cell_length_b 7.65281400 _cell_length_c 14.16678130 _cell_angle_alpha 69.25352759 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2VS5O _chemical_formula_sum 'Cs8 V4 S20 O4' _cell_volume 1082.12004080 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.97186800 0.50351300 0.23810900 1 Cs Cs1 1 0.52813200 0.50351300 0.73810900 1 Cs Cs2 1 0.02813200 0.49648700 0.76189100 1 Cs Cs3 1 0.47186800 0.49648700 0.26189100 1 Cs Cs4 1 0.26178800 0.03334600 0.57897300 1 Cs Cs5 1 0.23821200 0.03334600 0.07897300 1 Cs Cs6 1 0.73821200 0.96665400 0.42102700 1 Cs Cs7 1 0.76178800 0.96665400 0.92102700 1 V V8 1 0.69632400 0.24495900 0.11846500 1 V V9 1 0.80367600 0.24495900 0.61846500 1 V V10 1 0.30367600 0.75504100 0.88153500 1 V V11 1 0.19632400 0.75504100 0.38153500 1 S S12 1 0.00396300 0.35801700 0.54756600 1 S S13 1 0.49603700 0.35801700 0.04756600 1 S S14 1 0.99603700 0.64198300 0.45243400 1 S S15 1 0.50396300 0.64198300 0.95243400 1 S S16 1 0.22547400 0.54471500 0.03529700 1 S S17 1 0.27452600 0.54471500 0.53529700 1 S S18 1 0.77452600 0.45528500 0.96470300 1 S S19 1 0.72547400 0.45528500 0.46470300 1 S S20 1 0.05393600 0.00966000 0.29624900 1 S S21 1 0.44606400 0.00966000 0.79624900 1 S S22 1 0.94606400 0.99034000 0.70375100 1 S S23 1 0.55393600 0.99034000 0.20375100 1 S S24 1 0.09606600 0.73905300 0.94873900 1 S S25 1 0.40393400 0.73905300 0.44873900 1 S S26 1 0.90393400 0.26094700 0.05126100 1 S S27 1 0.59606600 0.26094700 0.55126100 1 S S28 1 0.23818900 0.07464200 0.31585800 1 S S29 1 0.26181100 0.07464200 0.81585800 1 S S30 1 0.76181100 0.92535800 0.68414200 1 S S31 1 0.73818900 0.92535800 0.18414200 1 O O32 1 0.71981600 0.33242500 0.20856900 1 O O33 1 0.78018400 0.33242500 0.70856900 1 O O34 1 0.28018400 0.66757500 0.79143100 1 O O35 1 0.21981600 0.66757500 0.29143100 1 " 556799,mp-556799,False,0.014139942604167288,-2.530086954027778,2001,"# generated using pymatgen data_Li3In(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.04691400 _cell_length_b 5.25334100 _cell_length_c 11.46927123 _cell_angle_alpha 63.86965443 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3In(BO3)2 _chemical_formula_sum 'Li12 In4 B8 O24' _cell_volume 489.38290137 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.52519100 0.51485800 0.82679300 1 Li Li1 1 0.84298600 0.44865000 0.88234300 1 Li Li2 1 0.47480900 0.48514200 0.17320700 1 Li Li3 1 0.02519100 0.48514200 0.67320700 1 Li Li4 1 0.48613700 0.07792400 0.59616700 1 Li Li5 1 0.15701400 0.55135000 0.11765700 1 Li Li6 1 0.98613700 0.92207600 0.90383300 1 Li Li7 1 0.65701400 0.44865000 0.38234300 1 Li Li8 1 0.97480900 0.51485800 0.32679300 1 Li Li9 1 0.51386300 0.92207600 0.40383300 1 Li Li10 1 0.01386300 0.07792400 0.09616700 1 Li Li11 1 0.34298600 0.55135000 0.61765700 1 In In12 1 0.17214900 0.97325500 0.37682600 1 In In13 1 0.32785100 0.97325500 0.87682600 1 In In14 1 0.82785100 0.02674500 0.62317400 1 In In15 1 0.67214900 0.02674500 0.12317400 1 B B16 1 0.67295000 0.54420500 0.61948600 1 B B17 1 0.33093300 0.03526600 0.13084800 1 B B18 1 0.66906700 0.96473400 0.86915200 1 B B19 1 0.82705000 0.54420500 0.11948600 1 B B20 1 0.83093300 0.96473400 0.36915200 1 B B21 1 0.32705000 0.45579500 0.38051400 1 B B22 1 0.17295000 0.45579500 0.88051400 1 B B23 1 0.16906700 0.03526600 0.63084800 1 O O24 1 0.79954200 0.87047200 0.83600200 1 O O25 1 0.05235000 0.29614200 0.88069800 1 O O26 1 0.03882400 0.16123300 0.64060000 1 O O27 1 0.66966000 0.18094400 0.90922900 1 O O28 1 0.83034000 0.18094400 0.40922900 1 O O29 1 0.81497700 0.60118100 0.65149800 1 O O30 1 0.29954200 0.12952800 0.66399800 1 O O31 1 0.70045800 0.87047200 0.33600200 1 O O32 1 0.96117600 0.83876700 0.35940000 1 O O33 1 0.55235000 0.70385800 0.61930200 1 O O34 1 0.20045800 0.12952800 0.16399800 1 O O35 1 0.68502300 0.60118100 0.15149800 1 O O36 1 0.18502300 0.39881900 0.34850200 1 O O37 1 0.53882400 0.83876700 0.85940000 1 O O38 1 0.15454700 0.68204900 0.91222800 1 O O39 1 0.31497700 0.39881900 0.84850200 1 O O40 1 0.34545300 0.68204900 0.41222800 1 O O41 1 0.44765000 0.29614200 0.38069800 1 O O42 1 0.33034000 0.81905600 0.09077100 1 O O43 1 0.46117600 0.16123300 0.14060000 1 O O44 1 0.94765000 0.70385800 0.11930200 1 O O45 1 0.16966000 0.81905600 0.59077100 1 O O46 1 0.65454700 0.31795100 0.58777200 1 O O47 1 0.84545300 0.31795100 0.08777200 1 " 555403,mp-555403,False,0.0,-2.8528907304,2001,"# generated using pymatgen data_K3WF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52965029 _cell_length_b 6.52965029 _cell_length_c 6.52965029 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3WF6 _chemical_formula_sum 'K3 W1 F6' _cell_volume 196.85877096 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.75000000 0.75000000 1 K K1 1 0.25000000 0.25000000 0.25000000 1 K K2 1 0.50000000 0.50000000 0.50000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 F F4 1 0.22855400 0.77144600 0.22855400 1 F F5 1 0.77144600 0.77144600 0.22855400 1 F F6 1 0.22855400 0.22855400 0.77144600 1 F F7 1 0.22855400 0.77144600 0.77144600 1 F F8 1 0.77144600 0.22855400 0.77144600 1 F F9 1 0.77144600 0.22855400 0.22855400 1 " 19462,mp-19462,False,0.0,-2.5575649949722226,2001,"# generated using pymatgen data_KP2WO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16968712 _cell_length_b 11.79568042 _cell_length_c 12.03318500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.25410570 _symmetry_Int_Tables_number 1 _chemical_formula_structural KP2WO8 _chemical_formula_sum 'K4 P8 W4 O32' _cell_volume 733.60757660 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.73526500 0.05025000 0.62714100 1 K K1 1 0.23526400 0.55025000 0.87285800 1 K K2 1 0.26473600 0.94975000 0.37285900 1 K K3 1 0.76473500 0.44975000 0.12714200 1 P P4 1 0.74261600 0.13256900 0.93449200 1 P P5 1 0.24261700 0.63256900 0.56550800 1 P P6 1 0.25738300 0.86743100 0.06550800 1 P P7 1 0.75738400 0.36743100 0.43449200 1 P P8 1 0.73606300 0.34751400 0.80640000 1 P P9 1 0.76393700 0.15248600 0.30640000 1 P P10 1 0.26393800 0.65248600 0.19360000 1 P P11 1 0.23606400 0.84751400 0.69360000 1 W W12 1 0.24221300 0.33446800 0.61845300 1 W W13 1 0.25778600 0.16553200 0.11845200 1 W W14 1 0.75778600 0.66553200 0.38154700 1 W W15 1 0.74221500 0.83446800 0.88154800 1 O O16 1 0.77560500 0.41299400 0.91124400 1 O O17 1 0.72439500 0.08700600 0.41124400 1 O O18 1 0.22439400 0.58700700 0.08875700 1 O O19 1 0.27560600 0.91299300 0.58875600 1 O O20 1 0.77651100 0.21121900 0.82554000 1 O O21 1 0.72349000 0.28878200 0.32554100 1 O O22 1 0.22348800 0.78878100 0.17446000 1 O O23 1 0.27651100 0.71121800 0.67445900 1 O O24 1 0.30226900 0.51520800 0.60897100 1 O O25 1 0.19773000 0.98479200 0.10897000 1 O O26 1 0.69773000 0.48479200 0.39102900 1 O O27 1 0.80227100 0.01520800 0.89103000 1 O O28 1 0.03915700 0.35619700 0.47249500 1 O O29 1 0.46084300 0.14380300 0.97249500 1 O O30 1 0.96084400 0.64380300 0.52750500 1 O O31 1 0.53915600 0.85619700 0.02750600 1 O O32 1 0.69320800 0.68702400 0.87186100 1 O O33 1 0.80679200 0.81297600 0.37186100 1 O O34 1 0.30679100 0.31297600 0.12813900 1 O O35 1 0.19320900 0.18702400 0.62813900 1 O O36 1 0.95590400 0.85566800 0.73841500 1 O O37 1 0.54409600 0.64433200 0.23841500 1 O O38 1 0.04409700 0.14433200 0.26158500 1 O O39 1 0.45590500 0.35566800 0.76158500 1 O O40 1 0.57148600 0.32345300 0.52382600 1 O O41 1 0.07036900 0.62220800 0.28675600 1 O O42 1 0.57037000 0.12220800 0.21324400 1 O O43 1 0.92963000 0.37779300 0.71324400 1 O O44 1 0.07148700 0.82345300 0.97617400 1 O O45 1 0.42851300 0.67654700 0.47617400 1 O O46 1 0.92851400 0.17654700 0.02382600 1 O O47 1 0.42963100 0.87779200 0.78675600 1 " 560649,mp-560649,False,0.0,-1.3192127615916676,2001,"# generated using pymatgen data_KLa(PS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66184100 _cell_length_b 11.48706700 _cell_length_c 12.18850575 _cell_angle_alpha 70.31961396 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLa(PS3)2 _chemical_formula_sum 'K4 La4 P8 S24' _cell_volume 1010.07284687 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.09420700 0.37460900 0.86949300 1 K K1 1 0.59420700 0.12539100 0.13050700 1 K K2 1 0.90579300 0.62539100 0.13050700 1 K K3 1 0.40579300 0.87460900 0.86949300 1 La La4 1 0.60710800 0.59717200 0.64842000 1 La La5 1 0.89289200 0.09717200 0.64842000 1 La La6 1 0.10710800 0.90282800 0.35158000 1 La La7 1 0.39289200 0.40282800 0.35158000 1 P P8 1 0.39984600 0.25371200 0.67069200 1 P P9 1 0.10015400 0.75371200 0.67069200 1 P P10 1 0.88178800 0.76674900 0.78885100 1 P P11 1 0.89984600 0.24628800 0.32930800 1 P P12 1 0.11821200 0.23325100 0.21114900 1 P P13 1 0.38178800 0.73325100 0.21114900 1 P P14 1 0.60015400 0.74628800 0.32930800 1 P P15 1 0.61821200 0.26674900 0.78885100 1 S S16 1 0.19501400 0.63843800 0.32544500 1 S S17 1 0.71352600 0.35517800 0.22680500 1 S S18 1 0.28647400 0.64482200 0.77319500 1 S S19 1 0.52590200 0.36675500 0.88333400 1 S S20 1 0.51736100 0.18395400 0.55469900 1 S S21 1 0.01736100 0.31604600 0.44530100 1 S S22 1 0.20381000 0.40839200 0.13155000 1 S S23 1 0.78647400 0.85517800 0.22680500 1 S S24 1 0.81808700 0.06894000 0.41141400 1 S S25 1 0.68191300 0.56894000 0.41141400 1 S S26 1 0.97409800 0.86675500 0.88333400 1 S S27 1 0.98263900 0.68395400 0.55469900 1 S S28 1 0.30498600 0.13843800 0.32544500 1 S S29 1 0.21352600 0.14482200 0.77319500 1 S S30 1 0.69501400 0.86156200 0.67455500 1 S S31 1 0.48263900 0.81604600 0.44530100 1 S S32 1 0.18191300 0.93106000 0.58858600 1 S S33 1 0.79619000 0.59160800 0.86845000 1 S S34 1 0.80498600 0.36156200 0.67455500 1 S S35 1 0.70381000 0.09160800 0.86845000 1 S S36 1 0.02590200 0.13324500 0.11666600 1 S S37 1 0.29619000 0.90839200 0.13155000 1 S S38 1 0.47409800 0.63324500 0.11666600 1 S S39 1 0.31808700 0.43106000 0.58858600 1 " 560633,mp-560633,False,0.0,-2.08124095825,2001,"# generated using pymatgen data_Al2SnCl6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.62857100 _cell_length_b 9.57824400 _cell_length_c 12.82734010 _cell_angle_alpha 48.61420761 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2SnCl6O _chemical_formula_sum 'Al8 Sn4 Cl24 O4' _cell_volume 1164.11855082 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.10822700 0.63541800 0.72545800 1 Al Al1 1 0.39177300 0.63541800 0.22545800 1 Al Al2 1 0.00744100 0.04663700 0.57736400 1 Al Al3 1 0.89177300 0.36458200 0.27454200 1 Al Al4 1 0.99255900 0.95336300 0.42263600 1 Al Al5 1 0.49255900 0.04663700 0.07736400 1 Al Al6 1 0.60822700 0.36458200 0.77454200 1 Al Al7 1 0.50744100 0.95336300 0.92263600 1 Sn Sn8 1 0.97722800 0.21971000 0.79649600 1 Sn Sn9 1 0.52277200 0.21971000 0.29649600 1 Sn Sn10 1 0.02277200 0.78029000 0.20350400 1 Sn Sn11 1 0.47722800 0.78029000 0.70350400 1 Cl Cl12 1 0.16686100 0.51522900 0.64311400 1 Cl Cl13 1 0.27734400 0.67273500 0.32692300 1 Cl Cl14 1 0.13350500 0.01069000 0.96783200 1 Cl Cl15 1 0.77734400 0.32726500 0.17307700 1 Cl Cl16 1 0.63350500 0.98931000 0.53216800 1 Cl Cl17 1 0.01785600 0.55673200 0.13089300 1 Cl Cl18 1 0.98214400 0.44326800 0.86910700 1 Cl Cl19 1 0.22265600 0.67273500 0.82692300 1 Cl Cl20 1 0.48214400 0.55673200 0.63089300 1 Cl Cl21 1 0.87816700 0.77266300 0.44568500 1 Cl Cl22 1 0.09704400 0.04966500 0.25539600 1 Cl Cl23 1 0.37816700 0.22733700 0.05431500 1 Cl Cl24 1 0.59704400 0.95033500 0.24460400 1 Cl Cl25 1 0.86649500 0.98931000 0.03216800 1 Cl Cl26 1 0.40295600 0.04966500 0.75539600 1 Cl Cl27 1 0.12183300 0.22733700 0.55431500 1 Cl Cl28 1 0.33313900 0.51522900 0.14311400 1 Cl Cl29 1 0.36649500 0.01069000 0.46783200 1 Cl Cl30 1 0.90295600 0.95033500 0.74460400 1 Cl Cl31 1 0.62183300 0.77266300 0.94568500 1 Cl Cl32 1 0.51785600 0.44326800 0.36910700 1 Cl Cl33 1 0.83313900 0.48477100 0.35688600 1 Cl Cl34 1 0.72265600 0.32726500 0.67307700 1 Cl Cl35 1 0.66686100 0.48477100 0.85688600 1 O O36 1 0.94855900 0.14329300 0.41198700 1 O O37 1 0.55144100 0.14329300 0.91198700 1 O O38 1 0.44855900 0.85670700 0.08801300 1 O O39 1 0.05144100 0.85670700 0.58801300 1 " 560622,mp-560622,False,0.0,-3.1473612480208324,2001,"# generated using pymatgen data_CaLa2B10O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48009191 _cell_length_b 6.48009191 _cell_length_c 9.18774776 _cell_angle_alpha 88.56450808 _cell_angle_beta 88.56450808 _cell_angle_gamma 61.51215719 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaLa2B10O19 _chemical_formula_sum 'Ca1 La2 B10 O19' _cell_volume 338.94974238 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.18840400 0.81159600 0.50000000 1 La La1 1 0.16480200 0.15988500 0.85571300 1 La La2 1 0.84011500 0.83519800 0.14428700 1 B B3 1 0.55545000 0.67407600 0.72999900 1 B B4 1 0.63735300 0.28408300 0.83902500 1 B B5 1 0.16064400 0.18551900 0.20757800 1 B B6 1 0.24115200 0.62531900 0.87395200 1 B B7 1 0.74665900 0.78823700 0.52902200 1 B B8 1 0.37468100 0.75884800 0.12604800 1 B B9 1 0.71591700 0.36264700 0.16097500 1 B B10 1 0.21176300 0.25334100 0.47097800 1 B B11 1 0.32592400 0.44455000 0.27000100 1 B B12 1 0.81448100 0.83935600 0.79242200 1 O O13 1 0.40998100 0.36671500 0.88663000 1 O O14 1 0.59485900 0.70226000 0.57310900 1 O O15 1 0.30796300 0.72467700 0.74620700 1 O O16 1 0.85579900 0.85335400 0.63557500 1 O O17 1 0.29774000 0.40514100 0.42689100 1 O O18 1 0.94793300 0.19597200 0.13357200 1 O O19 1 0.23498300 0.76501700 0.00000000 1 O O20 1 0.16044000 0.40825800 0.18085600 1 O O21 1 0.14664600 0.14420100 0.36442500 1 O O22 1 0.80402800 0.05206700 0.86642800 1 O O23 1 0.27532300 0.69203700 0.25379300 1 O O24 1 0.80488600 0.80687000 0.38888600 1 O O25 1 0.59174200 0.83956000 0.81914400 1 O O26 1 0.19313000 0.19511400 0.61111400 1 O O27 1 0.71882200 0.42530100 0.77789100 1 O O28 1 0.36508900 0.98959300 0.13622300 1 O O29 1 0.63328500 0.59001900 0.11337000 1 O O30 1 0.01040700 0.63491100 0.86377700 1 O O31 1 0.57469900 0.28117800 0.22210900 1 " 21389,mp-21389,False,0.0,-2.539349950500001,2001,"# generated using pymatgen data_Eu3AuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75942255 _cell_length_b 5.67910267 _cell_length_c 7.21299779 _cell_angle_alpha 90.54084629 _cell_angle_beta 102.54435195 _cell_angle_gamma 91.00768630 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3AuO6 _chemical_formula_sum 'Eu3 Au1 O6' _cell_volume 150.28521449 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.61365000 0.52478000 0.76888400 1 Eu Eu1 1 0.38635000 0.47522000 0.23111600 1 Eu Eu2 1 0.00000000 0.00000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.15920900 0.30247400 0.88736600 1 O O5 1 0.87513300 0.20253900 0.20785500 1 O O6 1 0.12486700 0.79746100 0.79214500 1 O O7 1 0.48463700 0.74564500 0.47826700 1 O O8 1 0.84079100 0.69752600 0.11263400 1 O O9 1 0.51536300 0.25435500 0.52173300 1 " 1202303,mp-1202303,False,0.21765121574999746,-1.9290993811666666,2001,"# generated using pymatgen data_Sr(CO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.40732000 _cell_length_b 7.44010800 _cell_length_c 8.20044163 _cell_angle_alpha 78.51783961 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(CO2)3 _chemical_formula_sum 'Sr4 C12 O24' _cell_volume 562.47418473 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.32731700 0.54353500 0.82883800 1 Sr Sr1 1 0.82731700 0.95646500 0.17116200 1 Sr Sr2 1 0.67268300 0.45646500 0.17116200 1 Sr Sr3 1 0.17268300 0.04353500 0.82883800 1 C C4 1 0.60032500 0.67673800 0.51838900 1 C C5 1 0.10032500 0.82326200 0.48161100 1 C C6 1 0.39967500 0.32326200 0.48161100 1 C C7 1 0.89967500 0.17673800 0.51838900 1 C C8 1 0.69846700 0.58076800 0.72880400 1 C C9 1 0.19846700 0.91923200 0.27119600 1 C C10 1 0.30153300 0.41923200 0.27119600 1 C C11 1 0.80153300 0.08076800 0.72880400 1 C C12 1 0.50357600 0.90017500 0.98356200 1 C C13 1 0.00357600 0.59982500 0.01643800 1 C C14 1 0.49642400 0.09982500 0.01643800 1 C C15 1 0.99642400 0.40017500 0.98356200 1 O O16 1 0.60993100 0.51860800 0.83638400 1 O O17 1 0.10993100 0.98139200 0.16361600 1 O O18 1 0.39006900 0.48139200 0.16361600 1 O O19 1 0.89006900 0.01860800 0.83638400 1 O O20 1 0.40345400 0.85157400 0.89748400 1 O O21 1 0.90345400 0.64842600 0.10251600 1 O O22 1 0.59654600 0.14842600 0.10251600 1 O O23 1 0.09654600 0.35157400 0.89748400 1 O O24 1 0.47576000 0.68962500 0.55480600 1 O O25 1 0.97576000 0.81037500 0.44519400 1 O O26 1 0.52424000 0.31037500 0.44519400 1 O O27 1 0.02424000 0.18962500 0.55480600 1 O O28 1 0.68056600 0.69935700 0.39771900 1 O O29 1 0.18056600 0.80064300 0.60228100 1 O O30 1 0.31943400 0.30064300 0.60228100 1 O O31 1 0.81943400 0.19935700 0.39771900 1 O O32 1 0.60816100 0.80295300 0.04541300 1 O O33 1 0.10816100 0.69704700 0.95458700 1 O O34 1 0.39183900 0.19704700 0.95458700 1 O O35 1 0.89183900 0.30295300 0.04541300 1 O O36 1 0.82482000 0.60437500 0.70658200 1 O O37 1 0.32482000 0.89562500 0.29341800 1 O O38 1 0.17518000 0.39562500 0.29341800 1 O O39 1 0.67518000 0.10437500 0.70658200 1 " 1198138,mp-1198138,False,0.0024042034999016693,-1.469896462760417,2001,"# generated using pymatgen data_SnH4SNO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93633500 _cell_length_b 15.47190400 _cell_length_c 8.14981120 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.38731030 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH4SNO4F _chemical_formula_sum 'Sn4 H16 S4 N4 O16 F4' _cell_volume 622.42354460 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.79324000 0.72253500 0.97201300 1 Sn Sn1 1 0.20676000 0.22253500 0.52798700 1 Sn Sn2 1 0.20676000 0.27746500 0.02798700 1 Sn Sn3 1 0.79324000 0.77746500 0.47201300 1 H H4 1 0.23275400 0.56273000 0.38987300 1 H H5 1 0.76724600 0.06273000 0.11012700 1 H H6 1 0.76724600 0.43727000 0.61012700 1 H H7 1 0.23275400 0.93727000 0.88987300 1 H H8 1 0.42138100 0.58203600 0.21837000 1 H H9 1 0.57861900 0.08203600 0.28163000 1 H H10 1 0.57861900 0.41796400 0.78163000 1 H H11 1 0.42138100 0.91796400 0.71837000 1 H H12 1 0.26564300 0.48601700 0.24417400 1 H H13 1 0.73435700 0.98601700 0.25582600 1 H H14 1 0.73435700 0.51398300 0.75582600 1 H H15 1 0.26564300 0.01398300 0.74417400 1 H H16 1 0.07651300 0.57482000 0.20610000 1 H H17 1 0.92348700 0.07482000 0.29390000 1 H H18 1 0.92348700 0.42518000 0.79390000 1 H H19 1 0.07651300 0.92518000 0.70610000 1 S S20 1 0.26288700 0.85424100 0.23087300 1 S S21 1 0.73711300 0.35424100 0.26912700 1 S S22 1 0.73711300 0.14575900 0.76912700 1 S S23 1 0.26288700 0.64575900 0.73087300 1 N N24 1 0.24942500 0.55163000 0.26405500 1 N N25 1 0.75057500 0.05163000 0.23594500 1 N N26 1 0.75057500 0.44837000 0.73594500 1 N N27 1 0.24942500 0.94837000 0.76405500 1 O O28 1 0.20154300 0.76517400 0.17161200 1 O O29 1 0.79845700 0.26517400 0.32838800 1 O O30 1 0.79845700 0.23482600 0.82838800 1 O O31 1 0.20154300 0.73482600 0.67161200 1 O O32 1 0.55829100 0.63916500 0.77910400 1 O O33 1 0.44170900 0.13916500 0.72089600 1 O O34 1 0.44170900 0.36083500 0.22089600 1 O O35 1 0.55829100 0.86083500 0.27910400 1 O O36 1 0.10176600 0.62984500 0.88642100 1 O O37 1 0.89823400 0.12984500 0.61357900 1 O O38 1 0.89823400 0.37015500 0.11357900 1 O O39 1 0.10176600 0.87015500 0.38642100 1 O O40 1 0.20083800 0.92115100 0.10940300 1 O O41 1 0.79916200 0.42115100 0.39059700 1 O O42 1 0.79916200 0.07884900 0.89059700 1 O O43 1 0.20083800 0.57884900 0.60940300 1 F F44 1 0.73933800 0.62503400 0.14555100 1 F F45 1 0.26066200 0.12503400 0.35444900 1 F F46 1 0.26066200 0.37496600 0.85444900 1 F F47 1 0.73933800 0.87496600 0.64555100 1 " 5364,mp-5364,False,0.0,-2.9494495678333337,2001,"# generated using pymatgen data_YbBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43790160 _cell_length_b 6.43790160 _cell_length_c 6.43790141 _cell_angle_alpha 46.04097480 _cell_angle_beta 46.04097480 _cell_angle_gamma 46.04096676 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbBO3 _chemical_formula_sum 'Yb2 B2 O6' _cell_volume 126.12279857 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Yb Yb1 1 0.50000000 0.50000000 0.50000000 1 B B2 1 0.25000000 0.25000000 0.25000000 1 B B3 1 0.75000000 0.75000000 0.75000000 1 O O4 1 0.25000000 0.52171700 0.97828300 1 O O5 1 0.47828300 0.02171700 0.75000000 1 O O6 1 0.02171700 0.75000000 0.47828300 1 O O7 1 0.75000000 0.47828300 0.02171700 1 O O8 1 0.52171700 0.97828300 0.25000000 1 O O9 1 0.97828300 0.25000000 0.52171700 1 " 21084,mp-21084,False,0.0,-1.7777523973529412,2001,"# generated using pymatgen data_In6Ga2PtO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18746749 _cell_length_b 7.18746749 _cell_length_c 7.18746749 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In6Ga2PtO8 _chemical_formula_sum 'In6 Ga2 Pt1 O8' _cell_volume 262.55039844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.74676200 0.74676200 0.25323800 1 In In1 1 0.74676200 0.25323800 0.74676200 1 In In2 1 0.25323800 0.74676200 0.25323800 1 In In3 1 0.74676200 0.25323800 0.25323800 1 In In4 1 0.25323800 0.74676200 0.74676200 1 In In5 1 0.25323800 0.25323800 0.74676200 1 Ga Ga6 1 0.25000000 0.25000000 0.25000000 1 Ga Ga7 1 0.75000000 0.75000000 0.75000000 1 Pt Pt8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.35866600 0.92400300 0.35866600 1 O O10 1 0.64133400 0.64133400 0.07599700 1 O O11 1 0.64133400 0.64133400 0.64133400 1 O O12 1 0.07599700 0.64133400 0.64133400 1 O O13 1 0.35866600 0.35866600 0.35866600 1 O O14 1 0.92400300 0.35866600 0.35866600 1 O O15 1 0.35866600 0.35866600 0.92400300 1 O O16 1 0.64133400 0.07599700 0.64133400 1 " 557992,mp-557992,False,0.0,-1.6761797970833339,2001,"# generated using pymatgen data_InTeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03173300 _cell_length_b 7.19600300 _cell_length_c 8.64328525 _cell_angle_alpha 77.23700394 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InTeClO3 _chemical_formula_sum 'In4 Te4 Cl4 O12' _cell_volume 426.54742126 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.75000800 0.79700800 0.32287600 1 In In1 1 0.24999200 0.20299200 0.67712400 1 In In2 1 0.25000800 0.70299200 0.67712400 1 In In3 1 0.74999200 0.29700800 0.32287600 1 Te Te4 1 0.72575600 0.94674800 0.69967400 1 Te Te5 1 0.22575600 0.55325200 0.30032600 1 Te Te6 1 0.77424400 0.44674800 0.69967400 1 Te Te7 1 0.27424400 0.05325200 0.30032600 1 Cl Cl8 1 0.70700800 0.60611600 0.10261200 1 Cl Cl9 1 0.29299200 0.39388400 0.89738800 1 Cl Cl10 1 0.79299200 0.10611600 0.10261200 1 Cl Cl11 1 0.20700800 0.89388400 0.89738800 1 O O12 1 0.77776200 0.00737400 0.47234200 1 O O13 1 0.44645200 0.25617200 0.31528800 1 O O14 1 0.05354800 0.75617200 0.31528800 1 O O15 1 0.55333500 0.15693500 0.68741400 1 O O16 1 0.94666500 0.65693500 0.68741400 1 O O17 1 0.05333500 0.34306500 0.31258600 1 O O18 1 0.44666500 0.84306500 0.31258600 1 O O19 1 0.55354800 0.74382800 0.68471200 1 O O20 1 0.72223800 0.50737400 0.47234200 1 O O21 1 0.22223800 0.99262600 0.52765800 1 O O22 1 0.27776200 0.49262600 0.52765800 1 O O23 1 0.94645200 0.24382800 0.68471200 1 " 558070,mp-558070,False,0.0,-2.5496497219090926,2001,"# generated using pymatgen data_K6U2Mo4O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97543700 _cell_length_b 8.09593158 _cell_length_c 10.58581339 _cell_angle_alpha 71.42570299 _cell_angle_beta 84.16289067 _cell_angle_gamma 80.25290819 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6U2Mo4O21 _chemical_formula_sum 'K6 U2 Mo4 O21' _cell_volume 637.71972589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.93047000 0.39038800 0.27716300 1 K K1 1 0.70556500 0.84084000 0.02592600 1 K K2 1 0.59886900 0.27528500 0.65863200 1 K K3 1 0.06953000 0.60961200 0.72283700 1 K K4 1 0.29443500 0.15916000 0.97407400 1 K K5 1 0.40113100 0.72471500 0.34136800 1 U U6 1 0.48399700 0.21574500 0.31532000 1 U U7 1 0.51600300 0.78425500 0.68468000 1 Mo Mo8 1 0.25596600 0.63708900 0.03237600 1 Mo Mo9 1 0.84679100 0.84675300 0.39314300 1 Mo Mo10 1 0.15320900 0.15324700 0.60685700 1 Mo Mo11 1 0.74403400 0.36291100 0.96762400 1 O O12 1 0.20784600 0.23157200 0.42759800 1 O O13 1 0.53558000 0.37238100 0.39519900 1 O O14 1 0.03386200 0.70155000 0.01289300 1 O O15 1 0.46442000 0.62761900 0.60480100 1 O O16 1 0.93010100 0.20138300 0.62319800 1 O O17 1 0.71782100 0.56736600 0.82990000 1 O O18 1 0.65228200 0.19901800 0.93009000 1 O O19 1 0.34771800 0.80098200 0.06991000 1 O O20 1 0.64491400 0.39875400 0.12149600 1 O O21 1 0.28217900 0.43263400 0.17010000 1 O O22 1 0.24233000 0.27217400 0.69323200 1 O O23 1 0.06989900 0.79861700 0.37680200 1 O O24 1 0.96613800 0.29845000 0.98710700 1 O O25 1 0.79215400 0.76842800 0.57240200 1 O O26 1 0.77909200 0.08408500 0.32003300 1 O O27 1 0.44177400 0.07111000 0.22119900 1 O O28 1 0.55822600 0.92889000 0.77880100 1 O O29 1 0.35508600 0.60124600 0.87850400 1 O O30 1 0.22090800 0.91591500 0.67996700 1 O O31 1 0.75767000 0.72782600 0.30676800 1 O O32 1 0.50000000 0.00000000 0.50000000 1 " 19487,mp-19487,False,0.0,-3.0653178965075156,2001,"# generated using pymatgen data_Ba2Mn(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41325329 _cell_length_b 9.11716000 _cell_length_c 16.44473347 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.35895994 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Mn(PO4)2 _chemical_formula_sum 'Ba8 Mn4 P8 O32' _cell_volume 811.58916500 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.23982100 0.65739300 0.77042500 1 Ba Ba1 1 0.26017900 0.15739400 0.72957500 1 Ba Ba2 1 0.76017800 0.34260700 0.22957500 1 Ba Ba3 1 0.73982200 0.84260600 0.27042500 1 Ba Ba4 1 0.79629500 0.20212800 0.47947100 1 Ba Ba5 1 0.70370500 0.70212900 0.02052900 1 Ba Ba6 1 0.20370600 0.79787100 0.52052900 1 Ba Ba7 1 0.29629400 0.29787100 0.97947100 1 Mn Mn8 1 0.76830100 0.01787300 0.86436700 1 Mn Mn9 1 0.73169800 0.51787300 0.63563300 1 Mn Mn10 1 0.26830300 0.48212700 0.36436800 1 Mn Mn11 1 0.23169800 0.98212700 0.13563300 1 P P12 1 0.74145100 0.89592400 0.66302700 1 P P13 1 0.75854900 0.39592400 0.83697300 1 P P14 1 0.25855000 0.10407700 0.33697300 1 P P15 1 0.24145000 0.60407600 0.16302700 1 P P16 1 0.23972800 0.90460800 0.92208600 1 P P17 1 0.73972900 0.59539200 0.42208600 1 P P18 1 0.76027100 0.09539200 0.07791400 1 P P19 1 0.26027200 0.40460800 0.57791400 1 O O20 1 0.83753600 0.98946100 0.73649800 1 O O21 1 0.66246400 0.48946000 0.76350200 1 O O22 1 0.16246400 0.01053900 0.26350100 1 O O23 1 0.33753700 0.51053900 0.23649800 1 O O24 1 0.45353000 0.88761500 0.66577300 1 O O25 1 0.04647000 0.38761400 0.83422700 1 O O26 1 0.54646900 0.11238600 0.33422600 1 O O27 1 0.95353100 0.61238600 0.16577400 1 O O28 1 0.85849200 0.73905600 0.66963200 1 O O29 1 0.64150900 0.23905600 0.83036800 1 O O30 1 0.14150900 0.26094400 0.33036800 1 O O31 1 0.35849200 0.76094500 0.16963200 1 O O32 1 0.82883200 0.96762300 0.58231100 1 O O33 1 0.67117000 0.46762200 0.91768900 1 O O34 1 0.17116900 0.03237800 0.41768900 1 O O35 1 0.32883100 0.53237700 0.08231100 1 O O36 1 0.47686100 0.85167700 0.87650400 1 O O37 1 0.02313700 0.35167800 0.62349600 1 O O38 1 0.52313800 0.14832300 0.12349600 1 O O39 1 0.97686200 0.64832200 0.37650400 1 O O40 1 0.79037900 0.59804300 0.51404100 1 O O41 1 0.70962100 0.09804400 0.98595900 1 O O42 1 0.20962200 0.40195600 0.48595900 1 O O43 1 0.29037800 0.90195600 0.01404100 1 O O44 1 0.52082900 0.69858800 0.39930000 1 O O45 1 0.97917000 0.19858800 0.10070000 1 O O46 1 0.16878200 0.06000100 0.88896200 1 O O47 1 0.02082900 0.80141200 0.89929900 1 O O48 1 0.66878300 0.43999900 0.38896200 1 O O49 1 0.83121700 0.93999900 0.11103800 1 O O50 1 0.33121800 0.56000100 0.61103800 1 O O51 1 0.47917000 0.30141200 0.60070100 1 " 1202455,mp-1202455,False,0.15189125508771895,-0.1396280313157885,2001,"# generated using pymatgen data_H9CN9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.96340656 _cell_length_b 8.68480047 _cell_length_c 9.49443627 _cell_angle_alpha 109.81651771 _cell_angle_beta 98.61541795 _cell_angle_gamma 100.31954028 _symmetry_Int_Tables_number 1 _chemical_formula_structural H9CN9 _chemical_formula_sum 'H18 C2 N18' _cell_volume 368.87545253 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.16614400 0.62493000 0.94023700 1 H H1 1 0.83385600 0.37507000 0.05976300 1 H H2 1 0.27302000 0.81832000 0.07369700 1 H H3 1 0.72698000 0.18168000 0.92630300 1 H H4 1 0.45594700 0.81886600 0.86842600 1 H H5 1 0.54405300 0.18113400 0.13157400 1 H H6 1 0.71946800 0.82263700 0.00233900 1 H H7 1 0.28053200 0.17736300 0.99766100 1 H H8 1 0.89830900 0.52225100 0.66305300 1 H H9 1 0.10169100 0.47774900 0.33694700 1 H H10 1 0.87946300 0.32599900 0.65474600 1 H H11 1 0.12053700 0.67400100 0.34525400 1 H H12 1 0.57140800 0.55574700 0.81032000 1 H H13 1 0.42859200 0.44425300 0.18968000 1 H H14 1 0.44468800 0.35940100 0.65195000 1 H H15 1 0.55531200 0.64059900 0.34805000 1 H H16 1 0.58814000 0.36981200 0.83471500 1 H H17 1 0.41186000 0.63018800 0.16528500 1 C C18 1 0.75595400 0.94622100 0.60942900 1 C C19 1 0.24404600 0.05377900 0.39057100 1 N N20 1 0.59522900 0.04199200 0.56163200 1 N N21 1 0.40477100 0.95800800 0.43836800 1 N N22 1 0.75597400 0.78304200 0.53544800 1 N N23 1 0.24402600 0.21695800 0.46455200 1 N N24 1 0.94769700 0.75150400 0.62848400 1 N N25 1 0.05230300 0.24849600 0.37151600 1 N N26 1 0.06051100 0.89079700 0.75588100 1 N N27 1 0.93948900 0.10920300 0.24411900 1 N N28 1 0.94460600 0.01519900 0.74642600 1 N N29 1 0.05539400 0.98480100 0.25357400 1 N N30 1 0.33944500 0.71322300 0.01808300 1 N N31 1 0.66055500 0.28677700 0.98191700 1 N N32 1 0.53288800 0.75027900 0.92738400 1 N N33 1 0.46711200 0.24972100 0.07261600 1 N N34 1 0.87821800 0.44534600 0.72513300 1 N N35 1 0.12178200 0.55465400 0.27486700 1 N N36 1 0.59837500 0.43088800 0.75485200 1 N N37 1 0.40162500 0.56911200 0.24514800 1 " 20343,mp-20343,False,0.0263226999999997,-1.086142616637931,2001,"# generated using pymatgen data_NaAuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97282382 _cell_length_b 5.97282382 _cell_length_c 5.98051300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 143.10892251 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAuO2 _chemical_formula_sum 'Na2 Au2 O4' _cell_volume 128.07461803 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.28738100 0.71261900 0.25000000 1 Na Na1 1 0.71261900 0.28738100 0.75000000 1 Au Au2 1 0.99670000 0.00330000 0.75000000 1 Au Au3 1 0.00330000 0.99670000 0.25000000 1 O O4 1 0.87780100 0.12219900 0.49325700 1 O O5 1 0.12219900 0.87780100 0.50674300 1 O O6 1 0.87780100 0.12219900 0.00674300 1 O O7 1 0.12219900 0.87780100 0.99325700 1 " 6430,mp-6430,False,0.0,-3.0309855451666663,2001,"# generated using pymatgen data_Ba2YReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99515818 _cell_length_b 5.99515818 _cell_length_c 5.99515818 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2YReO6 _chemical_formula_sum 'Ba2 Y1 Re1 O6' _cell_volume 152.36560483 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Y Y2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76556600 0.76556600 0.23443400 1 O O5 1 0.76556600 0.23443400 0.76556600 1 O O6 1 0.23443400 0.23443400 0.76556600 1 O O7 1 0.23443400 0.76556600 0.76556600 1 O O8 1 0.76556600 0.23443400 0.23443400 1 O O9 1 0.23443400 0.76556600 0.23443400 1 " 1198140,mp-1198140,False,0.10865115942307657,-1.7028705633473562,2001,"# generated using pymatgen data_V4Cd(SeO6)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41383400 _cell_length_b 7.62635825 _cell_length_c 16.02689023 _cell_angle_alpha 101.26911831 _cell_angle_beta 98.90375470 _cell_angle_gamma 93.62935860 _symmetry_Int_Tables_number 1 _chemical_formula_structural V4Cd(SeO6)3 _chemical_formula_sum 'V8 Cd2 Se6 O36' _cell_volume 756.01495541 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.15770200 0.37932500 0.51920400 1 V V1 1 0.84229800 0.62067500 0.48079600 1 V V2 1 0.46088200 0.54601600 0.70957500 1 V V3 1 0.53911800 0.45398400 0.29042500 1 V V4 1 0.56533300 0.64461000 0.93910000 1 V V5 1 0.43466700 0.35539000 0.06090000 1 V V6 1 0.32821400 0.22851900 0.83482000 1 V V7 1 0.67178600 0.77148100 0.16518000 1 Cd Cd8 1 0.67820100 0.20701300 0.57486800 1 Cd Cd9 1 0.32179900 0.79298700 0.42513200 1 Se Se10 1 0.81490800 0.27680600 0.94230400 1 Se Se11 1 0.18509200 0.72319400 0.05769600 1 Se Se12 1 0.20674000 0.03730900 0.62922100 1 Se Se13 1 0.79326000 0.96269100 0.37077900 1 Se Se14 1 0.99681000 0.53129300 0.77173100 1 Se Se15 1 0.00319000 0.46870700 0.22826900 1 O O16 1 0.41381200 0.41552500 0.59350300 1 O O17 1 0.58618800 0.58447500 0.40649700 1 O O18 1 0.85419300 0.39284900 0.50377400 1 O O19 1 0.14580700 0.60715100 0.49622600 1 O O20 1 0.61093500 0.00588900 0.43672700 1 O O21 1 0.38906500 0.99411100 0.56327300 1 O O22 1 0.05166700 0.17968300 0.57754700 1 O O23 1 0.94833300 0.82031700 0.42245300 1 O O24 1 0.74944600 0.45323200 0.70795000 1 O O25 1 0.25055400 0.54676800 0.29205000 1 O O26 1 0.70255400 0.27248400 0.03463700 1 O O27 1 0.29744600 0.72751600 0.96536300 1 O O28 1 0.62239100 0.17459800 0.85552800 1 O O29 1 0.37760900 0.82540200 0.14447200 1 O O30 1 0.80848000 0.50116600 0.93180900 1 O O31 1 0.19152000 0.49883400 0.06819100 1 O O32 1 0.36670800 0.19463900 0.71339800 1 O O33 1 0.63329200 0.80536100 0.28660200 1 O O34 1 0.14470800 0.53924000 0.68980900 1 O O35 1 0.85529200 0.46076000 0.31019100 1 O O36 1 0.05407000 0.32859500 0.80006900 1 O O37 1 0.94593000 0.67140500 0.19993100 1 O O38 1 0.45585300 0.52998500 0.82167800 1 O O39 1 0.54414700 0.47001500 0.17832200 1 O O40 1 0.62424100 0.63293400 0.05717400 1 O O41 1 0.37575900 0.36706600 0.94282600 1 O O42 1 0.21126800 0.03826200 0.84000100 1 O O43 1 0.78873200 0.96173800 0.15999900 1 O O44 1 0.21047400 0.25554100 0.43215800 1 O O45 1 0.78952600 0.74445900 0.56784200 1 O O46 1 0.51681300 0.75503400 0.71010900 1 O O47 1 0.48318700 0.24496600 0.28989100 1 O O48 1 0.68935000 0.83006400 0.93128900 1 O O49 1 0.31065000 0.16993600 0.06871100 1 O O50 1 0.79892400 0.05608600 0.68999800 1 O O51 1 0.20107600 0.94391400 0.31000200 1 " 1200171,mp-1200171,False,0.0,-1.4498191326616379,2001,"# generated using pymatgen data_Cs3VS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.90867200 _cell_length_b 9.96369700 _cell_length_c 11.74329000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3VS4 _chemical_formula_sum 'Cs12 V4 S16' _cell_volume 1159.37985619 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.54429100 0.20877900 0.04303900 1 Cs Cs1 1 0.04429100 0.29122100 0.45696100 1 Cs Cs2 1 0.45570900 0.79122100 0.54303900 1 Cs Cs3 1 0.95570900 0.70877900 0.95696100 1 Cs Cs4 1 0.45570900 0.79122100 0.95696100 1 Cs Cs5 1 0.95570900 0.70877900 0.54303900 1 Cs Cs6 1 0.54429100 0.20877900 0.45696100 1 Cs Cs7 1 0.04429100 0.29122100 0.04303900 1 Cs Cs8 1 0.64985400 0.41237300 0.75000000 1 Cs Cs9 1 0.14985400 0.08762700 0.75000000 1 Cs Cs10 1 0.35014600 0.58762700 0.25000000 1 Cs Cs11 1 0.85014600 0.91237300 0.25000000 1 V V12 1 0.72298100 0.98223400 0.75000000 1 V V13 1 0.22298100 0.51776600 0.75000000 1 V V14 1 0.27701900 0.01776600 0.25000000 1 V V15 1 0.77701900 0.48223400 0.25000000 1 S S16 1 0.82753200 0.04552300 0.59763500 1 S S17 1 0.32753200 0.45447700 0.90236500 1 S S18 1 0.17246800 0.95447700 0.09763500 1 S S19 1 0.67246800 0.54552300 0.40236500 1 S S20 1 0.17246800 0.95447700 0.40236500 1 S S21 1 0.67246800 0.54552300 0.09763500 1 S S22 1 0.82753200 0.04552300 0.90236500 1 S S23 1 0.32753200 0.45447700 0.59763500 1 S S24 1 0.51991300 0.06443000 0.75000000 1 S S25 1 0.01991300 0.43557000 0.75000000 1 S S26 1 0.48008700 0.93557000 0.25000000 1 S S27 1 0.98008700 0.56443000 0.25000000 1 S S28 1 0.71090500 0.76447600 0.75000000 1 S S29 1 0.21090500 0.73552400 0.75000000 1 S S30 1 0.28909500 0.23552400 0.25000000 1 S S31 1 0.78909500 0.26447600 0.25000000 1 " 5572,mp-5572,False,0.0,-2.199415581500001,2001,"# generated using pymatgen data_Ho2Te5O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01285300 _cell_length_b 8.77375060 _cell_length_c 10.78705501 _cell_angle_alpha 89.29975997 _cell_angle_beta 87.35599595 _cell_angle_gamma 75.01347203 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Te5O13 _chemical_formula_sum 'Ho4 Te10 O26' _cell_volume 640.45915864 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.99974200 0.73815900 0.23896700 1 Ho Ho1 1 0.00025800 0.26184100 0.76103300 1 Ho Ho2 1 0.55322700 0.52798500 0.17869500 1 Ho Ho3 1 0.44677300 0.47201500 0.82130500 1 Te Te4 1 0.29120000 0.87477100 0.97764400 1 Te Te5 1 0.70880000 0.12522900 0.02235600 1 Te Te6 1 0.15466400 0.80332000 0.64459100 1 Te Te7 1 0.84533600 0.19668000 0.35540900 1 Te Te8 1 0.72804900 0.60550400 0.51080300 1 Te Te9 1 0.27195100 0.39449600 0.48919700 1 Te Te10 1 0.87760200 0.64858500 0.89295200 1 Te Te11 1 0.12239800 0.35141500 0.10704800 1 Te Te12 1 0.55925600 0.10011600 0.69922900 1 Te Te13 1 0.44074400 0.89988400 0.30077100 1 O O14 1 0.93396500 0.98335400 0.30721700 1 O O15 1 0.06603500 0.01664600 0.69278300 1 O O16 1 0.32863200 0.73968700 0.77638000 1 O O17 1 0.67136800 0.26031300 0.22362000 1 O O18 1 0.94052600 0.18262300 0.96060100 1 O O19 1 0.05947400 0.81737700 0.03939900 1 O O20 1 0.87561500 0.51030400 0.10517500 1 O O21 1 0.12438500 0.48969600 0.89482500 1 O O22 1 0.54002800 0.80508100 0.47864700 1 O O23 1 0.45997200 0.19491900 0.52135300 1 O O24 1 0.95662400 0.64946900 0.43266200 1 O O25 1 0.04337600 0.35053100 0.56733800 1 O O26 1 0.64937800 0.01883800 0.87487300 1 O O27 1 0.35062200 0.98116200 0.12512700 1 O O28 1 0.32654600 0.22871800 0.77697500 1 O O29 1 0.67345400 0.77128200 0.22302500 1 O O30 1 0.53272400 0.33058500 0.99991600 1 O O31 1 0.46727600 0.66941500 0.00008400 1 O O32 1 0.23573700 0.49622500 0.18688000 1 O O33 1 0.76426300 0.50377500 0.81312000 1 O O34 1 0.31441900 0.73496200 0.28523500 1 O O35 1 0.68558100 0.26503800 0.71476500 1 O O36 1 0.66291200 0.48583900 0.38045400 1 O O37 1 0.33708800 0.51416100 0.61954600 1 O O38 1 0.06732900 0.26539000 0.27525800 1 O O39 1 0.93267100 0.73461000 0.72474200 1 " 21402,mp-21402,False,0.009758918527777105,-0.3918013141666658,2001,"# generated using pymatgen data_PrCr2Si2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01585400 _cell_length_b 4.01585400 _cell_length_c 5.40617600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrCr2Si2C _chemical_formula_sum 'Pr1 Cr2 Si2 C1' _cell_volume 87.18585095 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Cr Cr1 1 0.00000000 0.50000000 0.50000000 1 Cr Cr2 1 0.50000000 0.00000000 0.50000000 1 Si Si3 1 0.50000000 0.50000000 0.76453900 1 Si Si4 1 0.50000000 0.50000000 0.23546100 1 C C5 1 0.00000000 0.00000000 0.50000000 1 " 555447,mp-555447,False,0.0,-3.0967063544316726,2001,"# generated using pymatgen data_NaScB2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.88385400 _cell_length_b 5.99960800 _cell_length_c 7.29569977 _cell_angle_alpha 71.45264512 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaScB2O5 _chemical_formula_sum 'Na4 Sc4 B8 O20' _cell_volume 410.15921087 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.58133800 0.30087300 0.22065000 1 Na Na1 1 0.91866200 0.80087300 0.22065000 1 Na Na2 1 0.08133800 0.19912700 0.77935000 1 Na Na3 1 0.41866200 0.69912700 0.77935000 1 Sc Sc4 1 0.82783000 0.78321200 0.75401900 1 Sc Sc5 1 0.17217000 0.21678800 0.24598100 1 Sc Sc6 1 0.67217000 0.28321200 0.75401900 1 Sc Sc7 1 0.32783000 0.71678800 0.24598100 1 B B8 1 0.61975200 0.83031400 0.09024200 1 B B9 1 0.11975200 0.66968600 0.90975800 1 B B10 1 0.38024800 0.16968600 0.90975800 1 B B11 1 0.90484300 0.25416500 0.44549200 1 B B12 1 0.59515700 0.75416500 0.44549200 1 B B13 1 0.88024800 0.33031400 0.09024200 1 B B14 1 0.09515700 0.74583500 0.55450800 1 B B15 1 0.40484300 0.24583500 0.55450800 1 O O16 1 0.33080100 0.15711100 0.73041500 1 O O17 1 0.49905400 0.27873200 0.92057600 1 O O18 1 0.70466000 0.92534500 0.93432500 1 O O19 1 0.83080100 0.34288900 0.26958500 1 O O20 1 0.33101900 0.34060800 0.38670300 1 O O21 1 0.95862800 0.73309700 0.55278900 1 O O22 1 0.16898100 0.84060800 0.38670300 1 O O23 1 0.00094600 0.77873200 0.92057600 1 O O24 1 0.66919900 0.84288900 0.26958500 1 O O25 1 0.79534000 0.42534500 0.93432500 1 O O26 1 0.66898100 0.65939200 0.61329700 1 O O27 1 0.04137200 0.26690300 0.44721100 1 O O28 1 0.54137200 0.23309700 0.55278900 1 O O29 1 0.50094600 0.72126800 0.07942400 1 O O30 1 0.45862800 0.76690300 0.44721100 1 O O31 1 0.20466000 0.57465500 0.06567500 1 O O32 1 0.29534000 0.07465500 0.06567500 1 O O33 1 0.99905400 0.22126800 0.07942400 1 O O34 1 0.16919900 0.65711100 0.73041500 1 O O35 1 0.83101900 0.15939200 0.61329700 1 " 19896,mp-19896,False,0.0,-1.0623508217708335,2001,"# generated using pymatgen data_Li2GePbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.10099473 _cell_length_b 6.10099473 _cell_length_c 6.10099473 _cell_angle_alpha 114.83991962 _cell_angle_beta 114.83991962 _cell_angle_gamma 99.19709218 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2GePbS4 _chemical_formula_sum 'Li2 Ge1 Pb1 S4' _cell_volume 170.71237400 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.75000000 0.25000000 0.50000000 1 Li Li1 1 0.25000000 0.75000000 0.50000000 1 Ge Ge2 1 0.50000000 0.50000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 S S4 1 0.46580300 0.85981900 0.00000000 1 S S5 1 0.14018100 0.14018100 0.60598500 1 S S6 1 0.53419700 0.53419700 0.39401500 1 S S7 1 0.85981900 0.46580300 0.00000000 1 " 556737,mp-556737,False,0.005467363095227107,-2.9517756077876975,2001,"# generated using pymatgen data_Pr6Ti2S7O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93272500 _cell_length_b 12.14015200 _cell_length_c 16.68130846 _cell_angle_alpha 82.27334884 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr6Ti2S7O6 _chemical_formula_sum 'Pr12 Ti4 S14 O12' _cell_volume 789.19940154 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.75000000 0.40634700 0.11920600 1 Pr Pr1 1 0.25000000 0.93582300 0.89157000 1 Pr Pr2 1 0.25000000 0.59365300 0.88079400 1 Pr Pr3 1 0.25000000 0.28114600 0.87652400 1 Pr Pr4 1 0.75000000 0.02399500 0.37585000 1 Pr Pr5 1 0.25000000 0.52594500 0.29092100 1 Pr Pr6 1 0.25000000 0.32206800 0.52719500 1 Pr Pr7 1 0.75000000 0.71885400 0.12347600 1 Pr Pr8 1 0.75000000 0.67793200 0.47280500 1 Pr Pr9 1 0.75000000 0.06417700 0.10843000 1 Pr Pr10 1 0.75000000 0.47405500 0.70907900 1 Pr Pr11 1 0.25000000 0.97600500 0.62415000 1 Ti Ti12 1 0.25000000 0.22186500 0.23553800 1 Ti Ti13 1 0.75000000 0.20333200 0.68728300 1 Ti Ti14 1 0.25000000 0.79666800 0.31271700 1 Ti Ti15 1 0.75000000 0.77813500 0.76446200 1 S S16 1 0.25000000 0.20273600 0.37427300 1 S S17 1 0.75000000 0.44751400 0.42006800 1 S S18 1 0.75000000 0.11584200 0.53708500 1 S S19 1 0.25000000 0.00311500 0.24481000 1 S S20 1 0.25000000 0.55248600 0.57993200 1 S S21 1 0.75000000 0.09887000 0.93246700 1 S S22 1 0.25000000 0.57870600 0.05873700 1 S S23 1 0.25000000 0.90113000 0.06753300 1 S S24 1 0.75000000 0.76637100 0.92902000 1 S S25 1 0.75000000 0.79726400 0.62572700 1 S S26 1 0.75000000 0.99688500 0.75519000 1 S S27 1 0.25000000 0.88415800 0.46291500 1 S S28 1 0.75000000 0.42129400 0.94126300 1 S S29 1 0.25000000 0.23362900 0.07098000 1 O O30 1 0.25000000 0.18059000 0.67125400 1 O O31 1 0.75000000 0.62813500 0.78917200 1 O O32 1 0.25000000 0.79427800 0.78286800 1 O O33 1 0.25000000 0.45172000 0.78613100 1 O O34 1 0.75000000 0.33288100 0.61429100 1 O O35 1 0.75000000 0.54828000 0.21386900 1 O O36 1 0.25000000 0.66711900 0.38570900 1 O O37 1 0.75000000 0.27293200 0.77704700 1 O O38 1 0.25000000 0.72706800 0.22295300 1 O O39 1 0.25000000 0.37186500 0.21082800 1 O O40 1 0.75000000 0.81941000 0.32874600 1 O O41 1 0.75000000 0.20572200 0.21713200 1 " 1077038,mp-1077038,False,0.13673454249999661,-0.7580919900000005,2001,"# generated using pymatgen data_CeAlIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44868232 _cell_length_b 4.44868232 _cell_length_c 6.94423500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000483 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAlIr _chemical_formula_sum 'Ce2 Al2 Ir2' _cell_volume 119.01941428 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.50000000 1 Ce Ce1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.33333300 0.66666700 0.75000000 1 Al Al3 1 0.66666700 0.33333300 0.25000000 1 Ir Ir4 1 0.33333300 0.66666700 0.25000000 1 Ir Ir5 1 0.66666700 0.33333300 0.75000000 1 " 5495,mp-5495,False,0.0535968096666668,-0.4754684486666669,2001,"# generated using pymatgen data_Ag2PdO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80390462 _cell_length_b 5.80390462 _cell_length_c 5.80390462 _cell_angle_alpha 149.45845671 _cell_angle_beta 133.34950664 _cell_angle_gamma 56.79009531 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2PdO2 _chemical_formula_sum 'Ag2 Pd1 O2' _cell_volume 71.74228473 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.35941200 0.35941200 0.00000000 1 Ag Ag1 1 0.64058800 0.64058800 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.13712700 0.63712700 0.50000000 1 O O4 1 0.86287300 0.36287300 0.50000000 1 " 559430,mp-559430,False,0.003982093787876728,-2.4939933080094043,2001,"# generated using pymatgen data_Na6U2Mo4O21 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79274900 _cell_length_b 8.30857155 _cell_length_c 8.86754818 _cell_angle_alpha 72.07962757 _cell_angle_beta 78.62571812 _cell_angle_gamma 65.39777585 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6U2Mo4O21 _chemical_formula_sum 'Na6 U2 Mo4 O21' _cell_volume 495.10915341 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.72924100 0.90428400 0.34525000 1 Na Na1 1 0.54694400 0.59938600 0.65116400 1 Na Na2 1 0.05441100 0.75487300 0.01052600 1 Na Na3 1 0.45305600 0.40061400 0.34883600 1 Na Na4 1 0.94558900 0.24512700 0.98947400 1 Na Na5 1 0.27075900 0.09571600 0.65475000 1 U U6 1 0.21359100 0.92221200 0.31488200 1 U U7 1 0.78640900 0.07778800 0.68511800 1 Mo Mo8 1 0.44424400 0.24891200 0.01627100 1 Mo Mo9 1 0.93924600 0.41390700 0.35499800 1 Mo Mo10 1 0.55575600 0.75108800 0.98372900 1 Mo Mo11 1 0.06075400 0.58609300 0.64500200 1 O O12 1 0.39450600 0.92909300 0.42069000 1 O O13 1 0.67373400 0.91571900 0.92528900 1 O O14 1 0.60549400 0.07090700 0.57931000 1 O O15 1 0.15306900 0.35943300 0.44225600 1 O O16 1 0.61822100 0.17967400 0.15095600 1 O O17 1 0.74655200 0.36520300 0.49841400 1 O O18 1 0.28002700 0.45813100 0.05136100 1 O O19 1 0.55144200 0.29679200 0.81033000 1 O O20 1 0.44855800 0.70320800 0.18967000 1 O O21 1 0.25344800 0.63479700 0.50158600 1 O O22 1 0.99510700 0.74010300 0.76899600 1 O O23 1 0.95757700 0.09129100 0.79646500 1 O O24 1 0.38177900 0.82032600 0.84904400 1 O O25 1 0.00000000 0.00000000 0.50000000 1 O O26 1 0.32626600 0.08428100 0.07471100 1 O O27 1 0.84693100 0.64056700 0.55774400 1 O O28 1 0.04242300 0.90870900 0.20353500 1 O O29 1 0.85714800 0.63810300 0.22845500 1 O O30 1 0.00489300 0.25989700 0.23100400 1 O O31 1 0.14285200 0.36189700 0.77154500 1 O O32 1 0.71997300 0.54186900 0.94863900 1 " 4238,mp-4238,False,0.0,-0.1988801876436794,2001,"# generated using pymatgen data_MnFeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26306801 _cell_length_b 6.26306801 _cell_length_c 3.45002400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000006 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnFeAs _chemical_formula_sum 'Mn3 Fe3 As3' _cell_volume 117.19983559 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.59450600 0.00000000 0.50000000 1 Mn Mn1 1 0.40549400 0.40549400 0.50000000 1 Mn Mn2 1 0.00000000 0.59450600 0.50000000 1 Fe Fe3 1 0.25496200 0.00000000 0.00000000 1 Fe Fe4 1 0.74503800 0.74503800 0.00000000 1 Fe Fe5 1 0.00000000 0.25496200 0.00000000 1 As As6 1 0.33333300 0.66666700 0.00000000 1 As As7 1 0.66666700 0.33333300 0.00000000 1 As As8 1 0.00000000 0.00000000 0.50000000 1 " 6368,mp-6368,False,0.014440426537501772,-2.1866181447112067,2001,"# generated using pymatgen data_CsSO2F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78145000 _cell_length_b 8.15099000 _cell_length_c 8.23595300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSO2F _chemical_formula_sum 'Cs4 S4 O8 F4' _cell_volume 455.24667648 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.88355700 0.64496600 1 Cs Cs1 1 0.25000000 0.11644300 0.35503400 1 Cs Cs2 1 0.75000000 0.61644300 0.14496600 1 Cs Cs3 1 0.25000000 0.38355700 0.85503400 1 S S4 1 0.75000000 0.13720400 0.06595800 1 S S5 1 0.25000000 0.86279600 0.93404200 1 S S6 1 0.75000000 0.36279600 0.56595800 1 S S7 1 0.25000000 0.63720400 0.43404200 1 O O8 1 0.06933800 0.76554500 0.90352500 1 O O9 1 0.56933800 0.23445500 0.09647500 1 O O10 1 0.93066200 0.26554500 0.59647500 1 O O11 1 0.43066200 0.73445500 0.40352500 1 O O12 1 0.43066200 0.76554500 0.90352500 1 O O13 1 0.93066200 0.23445500 0.09647500 1 O O14 1 0.06933800 0.73445500 0.40352500 1 O O15 1 0.56933800 0.26554500 0.59647500 1 F F16 1 0.25000000 0.50946100 0.25462800 1 F F17 1 0.75000000 0.49053900 0.74537200 1 F F18 1 0.75000000 0.00946100 0.24537200 1 F F19 1 0.25000000 0.99053900 0.75462800 1 " 5330,mp-5330,False,0.0038146199999991026,-0.48627670750000096,2001,"# generated using pymatgen data_LaAlSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18310371 _cell_length_b 4.18310371 _cell_length_c 11.46073600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999547 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAlSi2 _chemical_formula_sum 'La2 Al2 Si4' _cell_volume 173.67624663 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.81727800 1 La La1 1 0.00000000 0.00000000 0.18272200 1 Al Al2 1 0.33333300 0.66666700 0.58197400 1 Al Al3 1 0.66666700 0.33333300 0.41802600 1 Si Si4 1 0.66666700 0.33333300 0.64277400 1 Si Si5 1 0.33333300 0.66666700 0.35722600 1 Si Si6 1 0.33333300 0.66666700 0.99410000 1 Si Si7 1 0.66666700 0.33333300 0.00590000 1 " 559254,mp-559254,False,0.0,-2.1658545563793115,2001,"# generated using pymatgen data_Rb2U3(IO5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.10187700 _cell_length_b 8.17943191 _cell_length_c 9.36155611 _cell_angle_alpha 90.16523310 _cell_angle_beta 104.68402230 _cell_angle_gamma 92.18755395 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2U3(IO5)4 _chemical_formula_sum 'Rb2 U3 I4 O20' _cell_volume 525.61713892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.24378400 0.58789200 0.85083600 1 Rb Rb1 1 0.75621600 0.41210800 0.14916400 1 U U2 1 0.54866400 0.92080300 0.19154300 1 U U3 1 0.45133600 0.07919700 0.80845700 1 U U4 1 0.00000000 0.00000000 0.00000000 1 I I5 1 0.12174200 0.79978000 0.37470000 1 I I6 1 0.69860300 0.64986900 0.55386100 1 I I7 1 0.30139700 0.35013100 0.44613900 1 I I8 1 0.87825800 0.20022000 0.62530000 1 O O9 1 0.52178300 0.70892300 0.12146700 1 O O10 1 0.57980600 0.12871800 0.27016600 1 O O11 1 0.04921700 0.28388800 0.44729700 1 O O12 1 0.64576400 0.48055900 0.42049800 1 O O13 1 0.22691900 0.91749400 0.23702500 1 O O14 1 0.43486700 0.18727900 0.56162700 1 O O15 1 0.69031300 0.01043300 0.01198300 1 O O16 1 0.30968700 0.98956700 0.98801700 1 O O17 1 0.11294100 0.11416500 0.71922800 1 O O18 1 0.35423600 0.51944100 0.57950200 1 O O19 1 0.47821700 0.29107700 0.87853300 1 O O20 1 0.04448800 0.21284100 0.06422100 1 O O21 1 0.89565800 0.39895900 0.71304200 1 O O22 1 0.42019400 0.87128200 0.72983400 1 O O23 1 0.10434200 0.60104100 0.28695800 1 O O24 1 0.95078300 0.71611200 0.55270300 1 O O25 1 0.88705900 0.88583500 0.28077200 1 O O26 1 0.56513300 0.81272100 0.43837300 1 O O27 1 0.77308100 0.08250600 0.76297500 1 O O28 1 0.95551200 0.78715900 0.93577900 1 " 21470,mp-21470,False,0.002949011898143006,-2.7172993956034484,2001,"# generated using pymatgen data_Ca2MnGaO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40702084 _cell_length_b 5.63315408 _cell_length_c 8.46366360 _cell_angle_alpha 109.43902371 _cell_angle_beta 108.57319423 _cell_angle_gamma 89.99991108 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnGaO5 _chemical_formula_sum 'Ca4 Mn2 Ga2 O10' _cell_volume 228.80907731 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.61155400 0.13687700 0.21956900 1 Ca Ca1 1 0.39162200 0.86322600 0.78043200 1 Ca Ca2 1 0.11162000 0.58271400 0.21957200 1 Ca Ca3 1 0.89167000 0.41719400 0.78043800 1 Mn Mn4 1 0.98712600 0.99958600 0.00009900 1 Mn Mn5 1 0.48716000 0.50050200 0.00011300 1 Ga Ga6 1 0.27737500 0.18322400 0.49995900 1 Ga Ga7 1 0.77740300 0.81681900 0.49999200 1 O O8 1 0.62962100 0.12666600 0.49996500 1 O O9 1 0.12961700 0.87335100 0.49994600 1 O O10 1 0.30003000 0.43139700 0.71165600 1 O O11 1 0.58973400 0.56796500 0.28837000 1 O O12 1 0.80015000 0.78027700 0.71170200 1 O O13 1 0.08974200 0.22030300 0.28827800 1 O O14 1 0.25788000 0.76515300 0.03005500 1 O O15 1 0.22093800 0.22512300 0.96994300 1 O O16 1 0.72089500 0.24475700 0.96989600 1 O O17 1 0.75786400 0.76487100 0.03002000 1 " 21463,mp-21463,False,0.004701237129629554,-0.6153534194444438,2001,"# generated using pymatgen data_PrTiGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15368200 _cell_length_b 4.15368200 _cell_length_c 7.99932100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrTiGe _chemical_formula_sum 'Pr2 Ti2 Ge2' _cell_volume 138.01287842 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.50000000 0.34650300 1 Pr Pr1 1 0.50000000 0.00000000 0.65349700 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Ti Ti3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.22179200 1 Ge Ge5 1 0.00000000 0.50000000 0.77820800 1 " 20384,mp-20384,False,0.0004668712499995564,-0.785078535416667,2001,"# generated using pymatgen data_CeAgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10202100 _cell_length_b 4.10202100 _cell_length_c 10.19306400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAgAs2 _chemical_formula_sum 'Ce2 Ag2 As4' _cell_volume 171.51436897 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.00000000 0.77880900 1 Ce Ce1 1 0.00000000 0.50000000 0.22119100 1 Ag Ag2 1 0.50000000 0.50000000 0.50000000 1 Ag Ag3 1 0.00000000 0.00000000 0.50000000 1 As As4 1 0.50000000 0.00000000 0.31150400 1 As As5 1 0.00000000 0.50000000 0.68849600 1 As As6 1 0.50000000 0.50000000 0.00000000 1 As As7 1 0.00000000 0.00000000 0.00000000 1 " 20383,mp-20383,False,0.0,-1.049806348333334,2001,"# generated using pymatgen data_TbSiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26600400 _cell_length_b 6.92696200 _cell_length_c 7.41592800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSiIr _chemical_formula_sum 'Tb4 Si4 Ir4' _cell_volume 219.14399177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.75000000 0.50172900 0.81363400 1 Tb Tb1 1 0.25000000 0.99827100 0.31363400 1 Tb Tb2 1 0.75000000 0.00172900 0.68636600 1 Tb Tb3 1 0.25000000 0.49827100 0.18636600 1 Si Si4 1 0.25000000 0.80011700 0.89199900 1 Si Si5 1 0.25000000 0.30011700 0.60800100 1 Si Si6 1 0.75000000 0.19988300 0.10800100 1 Si Si7 1 0.75000000 0.69988300 0.39199900 1 Ir Ir8 1 0.25000000 0.65609800 0.56951800 1 Ir Ir9 1 0.25000000 0.15609800 0.93048200 1 Ir Ir10 1 0.75000000 0.84390200 0.06951800 1 Ir Ir11 1 0.75000000 0.34390200 0.43048200 1 " 1078704,mp-1078704,False,0.0,-0.5443301610416666,2001,"# generated using pymatgen data_ErNiBC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.54746600 _cell_length_b 3.54746600 _cell_length_c 7.55936100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErNiBC _chemical_formula_sum 'Er2 Ni2 B2 C2' _cell_volume 95.13089205 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.50000000 0.83576000 1 Er Er1 1 0.50000000 0.00000000 0.16424000 1 Ni Ni2 1 0.00000000 0.00000000 0.50000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 B B4 1 0.50000000 0.00000000 0.64916100 1 B B5 1 0.00000000 0.50000000 0.35083900 1 C C6 1 0.50000000 0.00000000 0.84729900 1 C C7 1 0.00000000 0.50000000 0.15270100 1 " 555560,mp-555560,False,0.0,-1.7311974683333338,2001,"# generated using pymatgen data_CdTeMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36157400 _cell_length_b 5.36157400 _cell_length_c 9.34555900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdTeMoO6 _chemical_formula_sum 'Cd2 Te2 Mo2 O12' _cell_volume 268.65188523 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.50000000 1 Cd Cd1 1 0.50000000 0.50000000 0.50000000 1 Te Te2 1 0.50000000 0.00000000 0.75550900 1 Te Te3 1 0.00000000 0.50000000 0.24449100 1 Mo Mo4 1 0.50000000 0.00000000 0.18635500 1 Mo Mo5 1 0.00000000 0.50000000 0.81364500 1 O O6 1 0.68205700 0.18205700 0.07290400 1 O O7 1 0.31794300 0.81794300 0.07290400 1 O O8 1 0.19196900 0.69196900 0.37772100 1 O O9 1 0.80803100 0.30803100 0.37772100 1 O O10 1 0.78119700 0.28119700 0.71458100 1 O O11 1 0.21880300 0.71880300 0.71458100 1 O O12 1 0.69196900 0.80803100 0.62227900 1 O O13 1 0.28119700 0.21880300 0.28541900 1 O O14 1 0.30803100 0.19196900 0.62227900 1 O O15 1 0.81794300 0.68205700 0.92709600 1 O O16 1 0.18205700 0.31794300 0.92709600 1 O O17 1 0.71880300 0.78119700 0.28541900 1 " 556507,mp-556507,False,0.0,-2.5663087654761907,2001,"# generated using pymatgen data_Sr2FeBrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62050004 _cell_length_b 5.62038534 _cell_length_c 16.10173072 _cell_angle_alpha 79.93977338 _cell_angle_beta 79.96992268 _cell_angle_gamma 89.97616969 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeBrO3 _chemical_formula_sum 'Sr8 Fe4 Br4 O12' _cell_volume 492.93246651 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.15860500 0.40894600 0.68196300 1 Sr Sr1 1 0.65861200 0.90891100 0.68196300 1 Sr Sr2 1 0.34139200 0.09105200 0.31803600 1 Sr Sr3 1 0.84138800 0.59108400 0.31803500 1 Sr Sr4 1 0.45567200 0.20579200 0.08854400 1 Sr Sr5 1 0.95567100 0.70582000 0.08853800 1 Sr Sr6 1 0.04432900 0.29421300 0.91145600 1 Sr Sr7 1 0.54433500 0.79418200 0.91146000 1 Fe Fe8 1 0.09598400 0.84607100 0.80787600 1 Fe Fe9 1 0.40402400 0.65394000 0.19212700 1 Fe Fe10 1 0.59592300 0.34593300 0.80792600 1 Fe Fe11 1 0.90406600 0.15406000 0.19209000 1 Br Br12 1 0.29602200 0.54543600 0.40912100 1 Br Br13 1 0.79602500 0.04543600 0.40912500 1 Br Br14 1 0.20397500 0.95456000 0.59087200 1 Br Br15 1 0.70397300 0.45456200 0.59087300 1 O O16 1 0.46542800 0.71547700 0.06913700 1 O O17 1 0.96542500 0.21548600 0.06914200 1 O O18 1 0.03457500 0.78452700 0.93086200 1 O O19 1 0.53457400 0.28451300 0.93086000 1 O O20 1 0.85654700 0.60661600 0.78653100 1 O O21 1 0.35657800 0.10665000 0.78653100 1 O O22 1 0.35656700 0.60662600 0.78649900 1 O O23 1 0.85653800 0.10665500 0.78649900 1 O O24 1 0.14343400 0.89337500 0.21349900 1 O O25 1 0.64346400 0.39334500 0.21350000 1 O O26 1 0.64345300 0.89338300 0.21346800 1 O O27 1 0.14342200 0.39335000 0.21346700 1 " 1204904,mp-1204904,False,0.0014481249999995782,-3.0738494622727273,2001,"# generated using pymatgen data_Nd3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50906123 _cell_length_b 7.60959400 _cell_length_c 10.97169608 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.14461098 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3RuO7 _chemical_formula_sum 'Nd12 Ru4 O28' _cell_volume 626.93067175 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.00000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Nd Nd2 1 0.50000000 0.50000000 0.50000000 1 Nd Nd3 1 0.50000000 0.00000000 0.50000000 1 Nd Nd4 1 0.30895900 0.25000000 0.22397100 1 Nd Nd5 1 0.69104100 0.75000000 0.77602900 1 Nd Nd6 1 0.30113200 0.25000000 0.78185200 1 Nd Nd7 1 0.69886800 0.75000000 0.21814800 1 Nd Nd8 1 0.80365300 0.25000000 0.71796100 1 Nd Nd9 1 0.19634700 0.75000000 0.28203900 1 Nd Nd10 1 0.80747300 0.25000000 0.27509400 1 Nd Nd11 1 0.19252700 0.75000000 0.72490600 1 Ru Ru12 1 0.50000000 0.50000000 0.00000000 1 Ru Ru13 1 0.50000000 0.00000000 0.00000000 1 Ru Ru14 1 0.00000000 0.50000000 0.50000000 1 Ru Ru15 1 0.00000000 0.00000000 0.50000000 1 O O16 1 0.41634100 0.25000000 0.00375600 1 O O17 1 0.58365900 0.75000000 0.99624400 1 O O18 1 0.91810300 0.25000000 0.49406000 1 O O19 1 0.08189700 0.75000000 0.50594000 1 O O20 1 0.03216700 0.25000000 0.13294600 1 O O21 1 0.96783300 0.75000000 0.86705400 1 O O22 1 0.01876600 0.25000000 0.86943600 1 O O23 1 0.98123400 0.75000000 0.13056400 1 O O24 1 0.51732700 0.25000000 0.63243600 1 O O25 1 0.48267300 0.75000000 0.36756400 1 O O26 1 0.53344000 0.25000000 0.36896300 1 O O27 1 0.46656000 0.75000000 0.63103700 1 O O28 1 0.32147800 0.54011100 0.12948500 1 O O29 1 0.67852200 0.04011100 0.87051500 1 O O30 1 0.67852200 0.45988900 0.87051500 1 O O31 1 0.32147800 0.95988900 0.12948500 1 O O32 1 0.30851500 0.53857200 0.87790600 1 O O33 1 0.69148500 0.03857200 0.12209400 1 O O34 1 0.69148500 0.46142800 0.12209400 1 O O35 1 0.30851500 0.96142800 0.87790600 1 O O36 1 0.79873000 0.53675000 0.61598400 1 O O37 1 0.20127000 0.03675000 0.38401600 1 O O38 1 0.20127000 0.46325000 0.38401600 1 O O39 1 0.79873000 0.96325000 0.61598400 1 O O40 1 0.83510500 0.54284700 0.36367900 1 O O41 1 0.16489500 0.04284700 0.63632100 1 O O42 1 0.16489500 0.45715300 0.63632100 1 O O43 1 0.83510500 0.95715300 0.36367900 1 " 556522,mp-556522,False,0.0,-0.8419913860125,2001,"# generated using pymatgen data_K3Cu2(BiS2)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05785100 _cell_length_b 14.40469200 _cell_length_c 17.88724600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Cu2(BiS2)5 _chemical_formula_sum 'K6 Cu4 Bi10 S20' _cell_volume 1045.54698168 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.97513500 0.24662300 1 K K1 1 0.50000000 0.02486500 0.75337700 1 K K2 1 0.00000000 0.47513500 0.25337700 1 K K3 1 0.00000000 0.52486500 0.74662300 1 K K4 1 0.50000000 0.50000000 0.00000000 1 K K5 1 0.00000000 0.00000000 0.50000000 1 Cu Cu6 1 0.00000000 0.21836000 0.24805900 1 Cu Cu7 1 0.50000000 0.71836000 0.25194100 1 Cu Cu8 1 0.50000000 0.28164000 0.74805900 1 Cu Cu9 1 0.00000000 0.78164000 0.75194100 1 Bi Bi10 1 0.00000000 0.71952800 0.40322500 1 Bi Bi11 1 0.50000000 0.23147500 0.39644200 1 Bi Bi12 1 0.00000000 0.28047200 0.59677500 1 Bi Bi13 1 0.00000000 0.26852500 0.89644200 1 Bi Bi14 1 0.50000000 0.76852500 0.60355800 1 Bi Bi15 1 0.50000000 0.50000000 0.50000000 1 Bi Bi16 1 0.00000000 0.73147500 0.10355800 1 Bi Bi17 1 0.50000000 0.21952800 0.09677500 1 Bi Bi18 1 0.50000000 0.78047200 0.90322500 1 Bi Bi19 1 0.00000000 0.00000000 0.00000000 1 S S20 1 0.00000000 0.79963800 0.26591600 1 S S21 1 0.50000000 0.12339300 0.94669300 1 S S22 1 0.50000000 0.29963800 0.23408400 1 S S23 1 0.50000000 0.87660700 0.05330700 1 S S24 1 0.00000000 0.66255200 0.96320200 1 S S25 1 0.50000000 0.40571500 0.63967600 1 S S26 1 0.00000000 0.20036200 0.73408400 1 S S27 1 0.00000000 0.33744800 0.03679800 1 S S28 1 0.00000000 0.90571500 0.86032400 1 S S29 1 0.50000000 0.16255200 0.53679800 1 S S30 1 0.00000000 0.11805200 0.35132700 1 S S31 1 0.00000000 0.88194800 0.64867300 1 S S32 1 0.00000000 0.37660700 0.44669300 1 S S33 1 0.50000000 0.83744800 0.46320200 1 S S34 1 0.00000000 0.09428500 0.13967600 1 S S35 1 0.50000000 0.61805200 0.14867300 1 S S36 1 0.00000000 0.62339300 0.55330700 1 S S37 1 0.50000000 0.70036200 0.76591600 1 S S38 1 0.50000000 0.38194800 0.85132700 1 S S39 1 0.50000000 0.59428500 0.36032400 1 " 1203979,mp-1203979,False,0.22784483250000154,-2.2579355369472616,2001,"# generated using pymatgen data_Na2Si3SnO11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52995864 _cell_length_b 6.52995864 _cell_length_c 11.79465900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 104.76906957 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si3SnO11 _chemical_formula_sum 'Na4 Si6 Sn2 O22' _cell_volume 486.31232373 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.28192200 0.28192200 0.00000000 1 Na Na1 1 0.71807800 0.71807800 0.50000000 1 Na Na2 1 0.18731800 0.81268200 0.75000000 1 Na Na3 1 0.81268200 0.18731800 0.25000000 1 Si Si4 1 0.69812600 0.93392000 0.78451000 1 Si Si5 1 0.93392000 0.69812600 0.21549000 1 Si Si6 1 0.30187400 0.06608000 0.28451000 1 Si Si7 1 0.06608000 0.30187400 0.71549000 1 Si Si8 1 0.66570200 0.66570200 0.00000000 1 Si Si9 1 0.33429800 0.33429800 0.50000000 1 Sn Sn10 1 0.59457300 0.40542700 0.75000000 1 Sn Sn11 1 0.40542700 0.59457300 0.25000000 1 O O12 1 0.53455500 0.08104500 0.76579200 1 O O13 1 0.08104500 0.53455500 0.23420800 1 O O14 1 0.46544500 0.91895500 0.26579200 1 O O15 1 0.91895500 0.46544500 0.73420800 1 O O16 1 0.54967200 0.36109300 0.57530800 1 O O17 1 0.36109400 0.54967200 0.42469200 1 O O18 1 0.45032800 0.63890600 0.07530800 1 O O19 1 0.63890700 0.45032800 0.92469200 1 O O20 1 0.62551300 0.71993800 0.70921000 1 O O21 1 0.71993800 0.62551300 0.29079000 1 O O22 1 0.37448700 0.28006200 0.20921000 1 O O23 1 0.28006200 0.37448700 0.79079000 1 O O24 1 0.70491600 0.87810900 0.92045700 1 O O25 1 0.87810900 0.70491600 0.07954300 1 O O26 1 0.29508400 0.12189100 0.42045700 1 O O27 1 0.12189100 0.29508400 0.57954300 1 O O28 1 0.94490700 0.05509300 0.75000000 1 O O29 1 0.05509300 0.94490700 0.25000000 1 O O30 1 0.23193900 0.89276200 0.95876300 1 O O31 1 0.89276200 0.23193900 0.04123700 1 O O32 1 0.76806100 0.10723800 0.45876300 1 O O33 1 0.10723800 0.76806100 0.54123700 1 " 560420,mp-560420,False,0.0,-2.5069060069499995,2001,"# generated using pymatgen data_K3Bi2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.73002180 _cell_length_b 9.73002180 _cell_length_c 6.93213846 _cell_angle_alpha 72.46929768 _cell_angle_beta 72.46929768 _cell_angle_gamma 88.81495892 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Bi2(PO4)3 _chemical_formula_sum 'K6 Bi4 P6 O24' _cell_volume 594.96897533 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.01295300 0.98704700 0.75000000 1 K K1 1 0.50000000 0.50000000 0.00000000 1 K K2 1 0.98704700 0.01295300 0.25000000 1 K K3 1 0.27421900 0.72578100 0.75000000 1 K K4 1 0.50000000 0.50000000 0.50000000 1 K K5 1 0.72578100 0.27421900 0.25000000 1 Bi Bi6 1 0.61403300 0.90961100 0.16960000 1 Bi Bi7 1 0.90961100 0.61403300 0.66960000 1 Bi Bi8 1 0.09038900 0.38596700 0.33040000 1 Bi Bi9 1 0.38596700 0.09038900 0.83040000 1 P P10 1 0.34735800 0.13806300 0.36279500 1 P P11 1 0.75441600 0.24558400 0.75000000 1 P P12 1 0.24558400 0.75441600 0.25000000 1 P P13 1 0.86193700 0.65264200 0.13720500 1 P P14 1 0.65264200 0.86193700 0.63720500 1 P P15 1 0.13806300 0.34735800 0.86279500 1 O O16 1 0.38249600 0.75902300 0.31838900 1 O O17 1 0.98570300 0.66512200 0.92369200 1 O O18 1 0.89016000 0.24034800 0.55888800 1 O O19 1 0.75965200 0.10984000 0.94111200 1 O O20 1 0.55626000 0.91139100 0.82896200 1 O O21 1 0.24034800 0.89016000 0.05888800 1 O O22 1 0.15647300 0.19320300 0.83984100 1 O O23 1 0.84352700 0.80679700 0.16015900 1 O O24 1 0.27824700 0.41520300 0.86702000 1 O O25 1 0.66512200 0.98570300 0.42369200 1 O O26 1 0.41520300 0.27824700 0.36702000 1 O O27 1 0.08860900 0.44374000 0.67103800 1 O O28 1 0.19320300 0.15647300 0.33984100 1 O O29 1 0.61750400 0.24097700 0.68161100 1 O O30 1 0.33487800 0.01429700 0.57630800 1 O O31 1 0.01429700 0.33487800 0.07630800 1 O O32 1 0.75902300 0.38249600 0.81838900 1 O O33 1 0.80679700 0.84352700 0.66015900 1 O O34 1 0.44374000 0.08860900 0.17103800 1 O O35 1 0.58479700 0.72175300 0.63298000 1 O O36 1 0.91139100 0.55626000 0.32896200 1 O O37 1 0.72175300 0.58479700 0.13298000 1 O O38 1 0.24097700 0.61750400 0.18161100 1 O O39 1 0.10984000 0.75965200 0.44111200 1 " 556856,mp-556856,False,0.012641025000001527,-1.4037951626250007,2001,"# generated using pymatgen data_BaCSNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68979500 _cell_length_b 5.91308600 _cell_length_c 8.90497720 _cell_angle_alpha 81.28905267 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCSNCl _chemical_formula_sum 'Ba2 C2 S2 N2 Cl2' _cell_volume 244.09683515 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.21010300 0.69858900 1 Ba Ba1 1 0.75000000 0.78989700 0.30141100 1 C C2 1 0.75000000 0.60606300 0.84561600 1 C C3 1 0.25000000 0.39393700 0.15438400 1 S S4 1 0.25000000 0.14014400 0.10389600 1 S S5 1 0.75000000 0.85985600 0.89610400 1 N N6 1 0.75000000 0.42098900 0.80904800 1 N N7 1 0.25000000 0.57901100 0.19095200 1 Cl Cl8 1 0.75000000 0.25217400 0.45163200 1 Cl Cl9 1 0.25000000 0.74782600 0.54836800 1 " 6345,mp-6345,False,0.0,-2.627044280333334,2001,"# generated using pymatgen data_Ba3TbRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96671632 _cell_length_b 5.96671632 _cell_length_c 14.64001400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000352 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3TbRu2O9 _chemical_formula_sum 'Ba6 Tb2 Ru4 O18' _cell_volume 451.38059915 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.59537200 1 Ba Ba1 1 0.00000000 0.00000000 0.25000000 1 Ba Ba2 1 0.66666700 0.33333300 0.40462800 1 Ba Ba3 1 0.66666700 0.33333300 0.09537200 1 Ba Ba4 1 0.33333300 0.66666700 0.90462800 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Tb Tb6 1 0.00000000 0.00000000 0.50000000 1 Tb Tb7 1 0.00000000 0.00000000 0.00000000 1 Ru Ru8 1 0.33333300 0.66666700 0.33543300 1 Ru Ru9 1 0.66666700 0.33333300 0.83543300 1 Ru Ru10 1 0.66666700 0.33333300 0.66456700 1 Ru Ru11 1 0.33333300 0.66666700 0.16456700 1 O O12 1 0.17645000 0.82355000 0.08866400 1 O O13 1 0.17645000 0.35290100 0.08866400 1 O O14 1 0.64709900 0.82355000 0.08866400 1 O O15 1 0.35290100 0.17645000 0.58866400 1 O O16 1 0.82355000 0.64709900 0.91133600 1 O O17 1 0.82355000 0.17645000 0.58866400 1 O O18 1 0.82355000 0.64709900 0.58866400 1 O O19 1 0.17645000 0.82355000 0.41133600 1 O O20 1 0.64709900 0.82355000 0.41133600 1 O O21 1 0.35290100 0.17645000 0.91133600 1 O O22 1 0.82355000 0.17645000 0.91133600 1 O O23 1 0.17645000 0.35290100 0.41133600 1 O O24 1 0.49024000 0.98047900 0.25000000 1 O O25 1 0.50976000 0.49024000 0.75000000 1 O O26 1 0.98047900 0.49024000 0.75000000 1 O O27 1 0.01952100 0.50976000 0.25000000 1 O O28 1 0.49024000 0.50976000 0.25000000 1 O O29 1 0.50976000 0.01952100 0.75000000 1 " 19712,mp-19712,False,0.0,-0.46135980888888933,2001,"# generated using pymatgen data_PrAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92305192 _cell_length_b 4.92305192 _cell_length_c 7.78263100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999888 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAgPb _chemical_formula_sum 'Pr2 Ag2 Pb2' _cell_volume 163.35254596 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.99319700 1 Pr Pr1 1 0.00000000 0.00000000 0.49319700 1 Ag Ag2 1 0.66666700 0.33333300 0.30059700 1 Ag Ag3 1 0.33333300 0.66666700 0.80059700 1 Pb Pb4 1 0.33333300 0.66666700 0.21340600 1 Pb Pb5 1 0.66666700 0.33333300 0.71340600 1 " 559223,mp-559223,False,0.02142812297618324,-1.6270777373809526,2001,"# generated using pymatgen data_GdH6C4NO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15088100 _cell_length_b 7.95256000 _cell_length_c 12.38013230 _cell_angle_alpha 50.44057559 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdH6C4NO9 _chemical_formula_sum 'Gd2 H12 C8 N2 O18' _cell_volume 466.87855155 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.60368000 0.50000000 0.25000000 1 Gd Gd1 1 0.39632000 0.50000000 0.75000000 1 H H2 1 0.91970900 0.03533600 0.30255400 1 H H3 1 0.08527600 0.60497200 0.16972800 1 H H4 1 0.88544400 0.86671800 0.82148600 1 H H5 1 0.08527600 0.39502800 0.33027200 1 H H6 1 0.91970900 0.96466400 0.19744600 1 H H7 1 0.91472400 0.39502800 0.83027200 1 H H8 1 0.11455600 0.86671800 0.32148600 1 H H9 1 0.91472400 0.60497200 0.66972800 1 H H10 1 0.08029100 0.03533600 0.80255400 1 H H11 1 0.08029100 0.96466400 0.69744600 1 H H12 1 0.88544400 0.13328200 0.67851400 1 H H13 1 0.11455600 0.13328200 0.17851400 1 C C14 1 0.40442200 0.42036900 0.04250700 1 C C15 1 0.40442200 0.57963100 0.45749300 1 C C16 1 0.61038200 0.03310500 0.01319800 1 C C17 1 0.38961800 0.96689500 0.98680200 1 C C18 1 0.38961800 0.03310500 0.51319800 1 C C19 1 0.61038200 0.96689500 0.48680200 1 C C20 1 0.59557800 0.42036900 0.54250700 1 C C21 1 0.59557800 0.57963100 0.95749300 1 N N22 1 0.01650500 0.00000000 0.25000000 1 N N23 1 0.98349500 0.00000000 0.75000000 1 O O24 1 0.38883800 0.33675400 0.16977100 1 O O25 1 0.72285000 0.88259400 0.11730600 1 O O26 1 0.33909600 0.76682600 0.07077400 1 O O27 1 0.27715000 0.11740600 0.88269400 1 O O28 1 0.27666400 0.38295700 0.97944600 1 O O29 1 0.61116200 0.33675400 0.66977100 1 O O30 1 0.72333600 0.38295700 0.47944600 1 O O31 1 0.66090400 0.23317400 0.92922600 1 O O32 1 0.66090400 0.76682600 0.57077400 1 O O33 1 0.72333600 0.61704300 0.02055400 1 O O34 1 0.27715000 0.88259400 0.61730600 1 O O35 1 0.33909600 0.23317400 0.42922600 1 O O36 1 0.38883800 0.66324600 0.33022900 1 O O37 1 0.72285000 0.11740600 0.38269400 1 O O38 1 0.99042400 0.50000000 0.25000000 1 O O39 1 0.00957600 0.50000000 0.75000000 1 O O40 1 0.61116200 0.66324600 0.83022900 1 O O41 1 0.27666400 0.61704300 0.52055400 1 " 20157,mp-20157,False,0.0,-1.8230167878385408,2001,"# generated using pymatgen data_BaGdCuSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37170499 _cell_length_b 7.37170499 _cell_length_c 10.77255200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.77137506 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGdCuSe3 _chemical_formula_sum 'Ba2 Gd2 Cu2 Se6' _cell_volume 320.78950623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25118900 0.74881100 0.75000000 1 Ba Ba1 1 0.74881100 0.25118900 0.25000000 1 Gd Gd2 1 0.00000000 0.00000000 0.00000000 1 Gd Gd3 1 0.00000000 0.00000000 0.50000000 1 Cu Cu4 1 0.52746000 0.47254000 0.75000000 1 Cu Cu5 1 0.47254000 0.52746000 0.25000000 1 Se Se6 1 0.63297100 0.36702900 0.56590500 1 Se Se7 1 0.36702900 0.63297100 0.43409500 1 Se Se8 1 0.07156700 0.92843300 0.25000000 1 Se Se9 1 0.92843300 0.07156700 0.75000000 1 Se Se10 1 0.63297100 0.36702900 0.93409500 1 Se Se11 1 0.36702900 0.63297100 0.06590500 1 " 1204811,mp-1204811,False,0.05000204031249833,-2.3035408499305547,2001,"# generated using pymatgen data_InP2PbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.20524800 _cell_length_b 6.76897400 _cell_length_c 9.78386969 _cell_angle_alpha 68.22017223 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InP2PbO8 _chemical_formula_sum 'In4 P8 Pb4 O32' _cell_volume 689.11449177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.07491500 0.62611100 0.70392900 1 In In1 1 0.57491500 0.37388900 0.79607100 1 In In2 1 0.92508500 0.37388900 0.29607100 1 In In3 1 0.42508500 0.62611100 0.20392900 1 P P4 1 0.53000400 0.84565700 0.84064200 1 P P5 1 0.03000400 0.15434300 0.65935800 1 P P6 1 0.46999600 0.15434300 0.15935800 1 P P7 1 0.96999600 0.84565700 0.34064200 1 P P8 1 0.14283100 0.61331900 0.04619300 1 P P9 1 0.64283100 0.38668100 0.45380700 1 P P10 1 0.85716900 0.38668100 0.95380700 1 P P11 1 0.35716900 0.61331900 0.54619300 1 Pb Pb12 1 0.34196900 0.10430500 0.53487500 1 Pb Pb13 1 0.84196900 0.89569500 0.96512500 1 Pb Pb14 1 0.65803100 0.89569500 0.46512500 1 Pb Pb15 1 0.15803100 0.10430500 0.03487500 1 O O16 1 0.55653400 0.19114600 0.50288800 1 O O17 1 0.05653400 0.80885400 0.99711200 1 O O18 1 0.44346600 0.80885400 0.49711200 1 O O19 1 0.94346600 0.19114600 0.00288800 1 O O20 1 0.76059200 0.30336900 0.41634600 1 O O21 1 0.26059200 0.69663100 0.08365400 1 O O22 1 0.23940800 0.69663100 0.58365400 1 O O23 1 0.73940800 0.30336900 0.91634600 1 O O24 1 0.52753300 0.71089000 0.00691300 1 O O25 1 0.02753300 0.28911000 0.49308700 1 O O26 1 0.47246700 0.28911000 0.99308700 1 O O27 1 0.97246700 0.71089000 0.50691300 1 O O28 1 0.40421700 0.91873300 0.78040100 1 O O29 1 0.90421700 0.08126700 0.71959900 1 O O30 1 0.59578300 0.08126700 0.21959900 1 O O31 1 0.09578300 0.91873300 0.28040100 1 O O32 1 0.10996900 0.95637100 0.68206600 1 O O33 1 0.60996900 0.04362900 0.81793400 1 O O34 1 0.89003100 0.04362900 0.31793400 1 O O35 1 0.39003100 0.95637100 0.18206600 1 O O36 1 0.83797400 0.46956300 0.08144800 1 O O37 1 0.33797400 0.53043700 0.41855200 1 O O38 1 0.16202600 0.53043700 0.91855200 1 O O39 1 0.66202600 0.46956300 0.58144800 1 O O40 1 0.09375500 0.42353900 0.17865400 1 O O41 1 0.59375500 0.57646100 0.32134600 1 O O42 1 0.90624500 0.57646100 0.82134600 1 O O43 1 0.40624500 0.42353900 0.67865400 1 O O44 1 0.40636400 0.28735300 0.23823400 1 O O45 1 0.90636400 0.71264700 0.26176600 1 O O46 1 0.59363600 0.71264700 0.76176600 1 O O47 1 0.09363600 0.28735300 0.73823400 1 " 5760,mp-5760,False,0.0,-3.314170570208334,2001,"# generated using pymatgen data_NdSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95282400 _cell_length_b 3.95282400 _cell_length_c 6.99287500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSF _chemical_formula_sum 'Nd2 S2 F2' _cell_volume 109.26239620 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.77016200 1 Nd Nd1 1 0.50000000 0.00000000 0.22983800 1 S S2 1 0.50000000 0.00000000 0.64662600 1 S S3 1 0.00000000 0.50000000 0.35337400 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1 " 555524,mp-555524,False,0.02951509681160225,-0.559182402824212,2001,"# generated using pymatgen data_Na4MgC6(SN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74645146 _cell_length_b 8.74645146 _cell_length_c 14.08479800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999591 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4MgC6(SN)6 _chemical_formula_sum 'Na8 Mg2 C12 S12 N12' _cell_volume 933.13623260 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.33333300 0.66666700 0.97482600 1 Na Na1 1 0.66666700 0.33333300 0.47482600 1 Na Na2 1 0.66666700 0.33333300 0.02517400 1 Na Na3 1 0.33333300 0.66666700 0.52517400 1 Na Na4 1 0.00000000 0.00000000 0.00000000 1 Na Na5 1 0.33333300 0.66666700 0.25000000 1 Na Na6 1 0.00000000 0.00000000 0.50000000 1 Na Na7 1 0.66666700 0.33333300 0.75000000 1 Mg Mg8 1 0.66666700 0.33333300 0.25000000 1 Mg Mg9 1 0.33333300 0.66666700 0.75000000 1 C C10 1 0.34203200 0.99872800 0.36432200 1 C C11 1 0.65796800 0.00127200 0.63567800 1 C C12 1 0.34330400 0.00127200 0.86432200 1 C C13 1 0.99872800 0.65669600 0.63567800 1 C C14 1 0.00127200 0.34330400 0.36432200 1 C C15 1 0.34330400 0.34203200 0.63567800 1 C C16 1 0.99872800 0.34203200 0.86432200 1 C C17 1 0.65669600 0.99872800 0.13567800 1 C C18 1 0.00127200 0.65796800 0.13567800 1 C C19 1 0.65796800 0.65669600 0.86432200 1 C C20 1 0.65669600 0.65796800 0.36432200 1 C C21 1 0.34203200 0.34330400 0.13567800 1 S S22 1 0.16617200 0.81290600 0.39210900 1 S S23 1 0.64673500 0.81290600 0.10789100 1 S S24 1 0.83382800 0.18709400 0.60789100 1 S S25 1 0.18709400 0.35326500 0.39210900 1 S S26 1 0.64673500 0.83382800 0.39210900 1 S S27 1 0.16617200 0.35326500 0.10789100 1 S S28 1 0.83382800 0.64673500 0.89210900 1 S S29 1 0.35326500 0.16617200 0.60789100 1 S S30 1 0.81290600 0.64673500 0.60789100 1 S S31 1 0.81290600 0.16617200 0.89210900 1 S S32 1 0.35326500 0.18709400 0.89210900 1 S S33 1 0.18709400 0.83382800 0.10789100 1 N N34 1 0.33724000 0.86737300 0.84288300 1 N N35 1 0.53013300 0.66276000 0.84288300 1 N N36 1 0.13262700 0.66276000 0.65711700 1 N N37 1 0.86737300 0.53013300 0.15711700 1 N N38 1 0.53013300 0.86737300 0.65711700 1 N N39 1 0.13262700 0.46986700 0.84288300 1 N N40 1 0.86737300 0.33724000 0.34288300 1 N N41 1 0.33724000 0.46986700 0.65711700 1 N N42 1 0.46986700 0.33724000 0.15711700 1 N N43 1 0.46986700 0.13262700 0.34288300 1 N N44 1 0.66276000 0.53013300 0.34288300 1 N N45 1 0.66276000 0.13262700 0.15711700 1 " 20723,mp-20723,False,0.0,-0.7010230679999996,2001,"# generated using pymatgen data_Ca2PbAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27664700 _cell_length_b 8.27664700 _cell_length_c 3.75126400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2PbAu2 _chemical_formula_sum 'Ca4 Pb2 Au4' _cell_volume 256.97240851 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.67269000 0.17269000 0.50000000 1 Ca Ca1 1 0.17269000 0.32731000 0.50000000 1 Ca Ca2 1 0.82731000 0.67269000 0.50000000 1 Ca Ca3 1 0.32731000 0.82731000 0.50000000 1 Pb Pb4 1 0.00000000 0.00000000 0.00000000 1 Pb Pb5 1 0.50000000 0.50000000 0.00000000 1 Au Au6 1 0.12307000 0.62307000 0.00000000 1 Au Au7 1 0.62307000 0.87693000 0.00000000 1 Au Au8 1 0.37693000 0.12307000 0.00000000 1 Au Au9 1 0.87693000 0.37693000 0.00000000 1 " 560853,mp-560853,False,0.015584115119047226,-1.7101380757142866,2001,"# generated using pymatgen data_Tb3Si2S8I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77160406 _cell_length_b 8.77160406 _cell_length_c 10.69548107 _cell_angle_alpha 81.83968362 _cell_angle_beta 81.83968362 _cell_angle_gamma 51.95747271 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3Si2S8I _chemical_formula_sum 'Tb6 Si4 S16 I2' _cell_volume 639.96463337 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.32782400 0.07554500 0.31910900 1 Tb Tb1 1 0.92445500 0.67217600 0.18089100 1 Tb Tb2 1 0.67217600 0.92445500 0.68089100 1 Tb Tb3 1 0.61168600 0.38831400 0.25000000 1 Tb Tb4 1 0.07554500 0.32782400 0.81910900 1 Tb Tb5 1 0.38831400 0.61168600 0.75000000 1 Si Si6 1 0.62027600 0.69632200 0.97454700 1 Si Si7 1 0.69632200 0.62027600 0.47454700 1 Si Si8 1 0.30367800 0.37972400 0.52545300 1 Si Si9 1 0.37972400 0.30367800 0.02545300 1 S S10 1 0.14928400 0.28505800 0.08717000 1 S S11 1 0.55016000 0.74476600 0.17046000 1 S S12 1 0.71494200 0.85071600 0.41283000 1 S S13 1 0.25523400 0.44984000 0.32954000 1 S S14 1 0.44984000 0.25523400 0.82954000 1 S S15 1 0.26928400 0.59531100 0.03488300 1 S S16 1 0.74476600 0.55016000 0.67046000 1 S S17 1 0.89502200 0.39179600 0.35410500 1 S S18 1 0.39179600 0.89502200 0.85410500 1 S S19 1 0.40468900 0.73071600 0.46511700 1 S S20 1 0.59531100 0.26928400 0.53488300 1 S S21 1 0.85071600 0.71494200 0.91283000 1 S S22 1 0.60820400 0.10497800 0.14589500 1 S S23 1 0.28505800 0.14928400 0.58717000 1 S S24 1 0.73071600 0.40468900 0.96511700 1 S S25 1 0.10497800 0.60820400 0.64589500 1 I I26 1 0.01781700 0.98218300 0.25000000 1 I I27 1 0.98218300 0.01781700 0.75000000 1 " 560831,mp-560831,False,0.0,-0.9678083297463341,2001,"# generated using pymatgen data_Na6P4Pb3S16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.53424695 _cell_length_b 11.53424695 _cell_length_c 11.53424709 _cell_angle_alpha 116.81847953 _cell_angle_beta 116.81847953 _cell_angle_gamma 116.81847363 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6P4Pb3S16 _chemical_formula_sum 'Na6 P4 Pb3 S16' _cell_volume 695.92684852 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.39811900 0.84950600 0.65513500 1 Na Na1 1 0.84950600 0.39811900 0.65513500 1 Na Na2 1 0.65513400 0.84950600 0.39811900 1 Na Na3 1 0.39811900 0.65513500 0.84950600 1 Na Na4 1 0.65513400 0.39811900 0.84950600 1 Na Na5 1 0.84950600 0.65513500 0.39811900 1 P P6 1 0.23467300 0.23467300 0.76085200 1 P P7 1 0.23467300 0.76085200 0.23467300 1 P P8 1 0.76085200 0.23467300 0.23467300 1 P P9 1 0.41913500 0.41913500 0.41913500 1 Pb Pb10 1 0.01178000 0.01178000 0.27766500 1 Pb Pb11 1 0.27766500 0.01178000 0.01178000 1 Pb Pb12 1 0.01178000 0.27766500 0.01178000 1 S S13 1 0.03367500 0.20459700 0.57124800 1 S S14 1 0.64048300 0.46746100 0.46746100 1 S S15 1 0.57124800 0.03367500 0.20459700 1 S S16 1 0.08973600 0.08973600 0.08973600 1 S S17 1 0.46746100 0.46746100 0.64048300 1 S S18 1 0.56967600 0.06163100 0.56967600 1 S S19 1 0.10387100 0.10387100 0.80686500 1 S S20 1 0.56967600 0.56967600 0.06163100 1 S S21 1 0.06163100 0.56967600 0.56967600 1 S S22 1 0.20459700 0.03367500 0.57124800 1 S S23 1 0.46746100 0.64048300 0.46746100 1 S S24 1 0.57124800 0.20459700 0.03367500 1 S S25 1 0.03367500 0.57124800 0.20459700 1 S S26 1 0.20459700 0.57124800 0.03367500 1 S S27 1 0.10387100 0.80686500 0.10387100 1 S S28 1 0.80686500 0.10387100 0.10387100 1 " 1072956,mp-1072956,False,0.0024727900000005576,-3.8269408116666668,2001,"# generated using pymatgen data_MgF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.09233000 _cell_length_b 4.64397500 _cell_length_c 4.73495300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgF2 _chemical_formula_sum 'Mg2 F4' _cell_volume 67.99725475 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.50000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 F F2 1 0.50000000 0.78583200 0.17981600 1 F F3 1 0.50000000 0.21416800 0.82018400 1 F F4 1 0.00000000 0.28583200 0.32018400 1 F F5 1 0.00000000 0.71416800 0.67981600 1 " 552307,mp-552307,False,0.00022431884615237152,-2.1537392532051283,2001,"# generated using pymatgen data_Li2Co(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71369648 _cell_length_b 7.87139048 _cell_length_c 6.73775970 _cell_angle_alpha 76.66296400 _cell_angle_beta 75.92865828 _cell_angle_gamma 86.86918848 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Co(WO4)2 _chemical_formula_sum 'Li4 Co2 W4 O16' _cell_volume 286.00838449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.68677100 0.35478600 0.39425400 1 Li Li1 1 0.18683500 0.85479500 0.89436000 1 Li Li2 1 0.31316300 0.64520600 0.60563900 1 Li Li3 1 0.81322700 0.14521500 0.10574500 1 Co Co4 1 0.24999800 0.25000100 0.75000100 1 Co Co5 1 0.74999900 0.75000000 0.24999900 1 W W6 1 0.77264800 0.95950900 0.70218500 1 W W7 1 0.72735200 0.54049000 0.79781700 1 W W8 1 0.27245400 0.45955400 0.20243600 1 W W9 1 0.22754700 0.04044400 0.29756200 1 O O10 1 0.28265800 0.44401100 0.47884900 1 O O11 1 0.78257500 0.94422900 0.97859300 1 O O12 1 0.71742200 0.55577600 0.52141300 1 O O13 1 0.21734500 0.05599000 0.02115200 1 O O14 1 0.88786000 0.94227900 0.39034400 1 O O15 1 0.38782400 0.44238700 0.89052600 1 O O16 1 0.11217300 0.05761700 0.60947800 1 O O17 1 0.61214900 0.55772600 0.10965000 1 O O18 1 0.52744300 0.79005600 0.75352000 1 O O19 1 0.02745800 0.29013100 0.25355300 1 O O20 1 0.47254200 0.20986600 0.24644600 1 O O21 1 0.97255800 0.70994100 0.74648200 1 O O22 1 0.40306100 0.84304400 0.35101300 1 O O23 1 0.90303700 0.34310600 0.85122100 1 O O24 1 0.59695600 0.15688800 0.64878500 1 O O25 1 0.09694100 0.65695300 0.14897700 1 " 556844,mp-556844,False,0.13515005214285658,-1.5570412150000001,2001,"# generated using pymatgen data_CIClF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23568745 _cell_length_b 5.23568745 _cell_length_c 20.69882300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.16125995 _symmetry_Int_Tables_number 1 _chemical_formula_structural CIClF4 _chemical_formula_sum 'C4 I4 Cl4 F16' _cell_volume 567.28835626 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.28194500 0.71805500 0.42069300 1 C C1 1 0.78194500 0.21805500 0.07930700 1 C C2 1 0.71805500 0.28194500 0.57930700 1 C C3 1 0.21805500 0.78194500 0.92069300 1 I I4 1 0.65568400 0.34431600 0.68567500 1 I I5 1 0.84431600 0.15568400 0.18567500 1 I I6 1 0.34431600 0.65568400 0.31432500 1 I I7 1 0.15568400 0.84431600 0.81432500 1 Cl Cl8 1 0.15640800 0.84359200 0.14920600 1 Cl Cl9 1 0.65640800 0.34359200 0.35079400 1 Cl Cl10 1 0.34359200 0.65640800 0.64920600 1 Cl Cl11 1 0.84359200 0.15640800 0.85079400 1 F F12 1 0.39479200 0.60520800 0.92941000 1 F F13 1 0.89479200 0.10520800 0.57059000 1 F F14 1 0.60520800 0.39479200 0.07059000 1 F F15 1 0.10520800 0.89479200 0.42941000 1 F F16 1 0.20442400 0.49663000 0.44761800 1 F F17 1 0.29557600 0.00337000 0.94761800 1 F F18 1 0.00337000 0.29557600 0.05238200 1 F F19 1 0.49663000 0.20442400 0.55238200 1 F F20 1 0.99663000 0.70442400 0.94761800 1 F F21 1 0.92892600 0.07107400 0.69759800 1 F F22 1 0.50337000 0.79557600 0.44761800 1 F F23 1 0.57107400 0.42892600 0.19759800 1 F F24 1 0.07107400 0.92892600 0.30240200 1 F F25 1 0.79557600 0.50337000 0.55238200 1 F F26 1 0.42892600 0.57107400 0.80240200 1 F F27 1 0.70442400 0.99663000 0.05238200 1 " 555519,mp-555519,False,0.01849931384615111,-2.0654988897435897,2001,"# generated using pymatgen data_Li2Cu(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11741200 _cell_length_b 5.47539662 _cell_length_c 5.94654357 _cell_angle_alpha 106.57157867 _cell_angle_beta 85.35669760 _cell_angle_gamma 112.62079707 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Cu(WO4)2 _chemical_formula_sum 'Li2 Cu1 W2 O8' _cell_volume 147.33705716 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.06413000 0.58601100 0.77526500 1 Li Li1 1 0.93587000 0.41398900 0.22473500 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.72814600 0.97471000 0.65733000 1 W W4 1 0.27185400 0.02529000 0.34267000 1 O O5 1 0.27914500 0.72945200 0.08768900 1 O O6 1 0.86124200 0.77987400 0.35804700 1 O O7 1 0.72085500 0.27054800 0.91231100 1 O O8 1 0.33905000 0.79825300 0.56924400 1 O O9 1 0.24559800 0.25363900 0.17998200 1 O O10 1 0.13875800 0.22012600 0.64195300 1 O O11 1 0.75440200 0.74636100 0.82001800 1 O O12 1 0.66095000 0.20174700 0.43075600 1 " 21032,mp-21032,False,0.0,-0.6281409099999999,2001,"# generated using pymatgen data_BaIn2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33951704 _cell_length_b 6.33951704 _cell_length_c 8.15167700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 137.58532546 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaIn2Pt _chemical_formula_sum 'Ba2 In4 Pt2' _cell_volume 220.97125903 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.05273900 0.94726100 0.25000000 1 Ba Ba1 1 0.94726100 0.05273900 0.75000000 1 In In2 1 0.66310600 0.33689400 0.55638100 1 In In3 1 0.33689400 0.66310600 0.44361900 1 In In4 1 0.66310600 0.33689400 0.94361900 1 In In5 1 0.33689400 0.66310600 0.05638100 1 Pt Pt6 1 0.22413900 0.77586100 0.75000000 1 Pt Pt7 1 0.77586100 0.22413900 0.25000000 1 " 1200567,mp-1200567,False,0.0,-1.3565074254541258,2001,"# generated using pymatgen data_Cs4Hf3Se14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.45681852 _cell_length_b 12.45681852 _cell_length_c 15.04574857 _cell_angle_alpha 68.53544058 _cell_angle_beta 68.53544058 _cell_angle_gamma 43.07944093 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Hf3Se14 _chemical_formula_sum 'Cs8 Hf6 Se28' _cell_volume 1466.03882082 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.97627800 0.62148400 0.60985100 1 Cs Cs1 1 0.37851600 0.02372200 0.89014900 1 Cs Cs2 1 0.02372200 0.37851600 0.39014900 1 Cs Cs3 1 0.62148400 0.97627800 0.10985100 1 Cs Cs4 1 0.80967000 0.31775900 0.84807100 1 Cs Cs5 1 0.68224100 0.19033000 0.65192900 1 Cs Cs6 1 0.19033000 0.68224100 0.15192900 1 Cs Cs7 1 0.31775900 0.80967000 0.34807100 1 Hf Hf8 1 0.07499500 0.58934400 0.91481700 1 Hf Hf9 1 0.41065600 0.92500500 0.58518300 1 Hf Hf10 1 0.92500500 0.41065600 0.08518300 1 Hf Hf11 1 0.58934400 0.07499500 0.41481700 1 Hf Hf12 1 0.23906700 0.76093300 0.75000000 1 Hf Hf13 1 0.76093300 0.23906700 0.25000000 1 Se Se14 1 0.12935300 0.80020300 0.60429900 1 Se Se15 1 0.19979700 0.87064700 0.89570100 1 Se Se16 1 0.87064700 0.19979700 0.39570100 1 Se Se17 1 0.80020300 0.12935300 0.10429900 1 Se Se18 1 0.33053400 0.54156500 0.91839900 1 Se Se19 1 0.45843500 0.66946600 0.58160100 1 Se Se20 1 0.66946600 0.45843500 0.08160100 1 Se Se21 1 0.54156500 0.33053400 0.41839900 1 Se Se22 1 0.94111900 0.89787400 0.86709700 1 Se Se23 1 0.10212600 0.05888100 0.63290300 1 Se Se24 1 0.05888100 0.10212600 0.13290300 1 Se Se25 1 0.89787400 0.94111900 0.36709700 1 Se Se26 1 0.25121800 0.54855200 0.72359700 1 Se Se27 1 0.45144800 0.74878200 0.77640300 1 Se Se28 1 0.74878200 0.45144800 0.27640300 1 Se Se29 1 0.54855200 0.25121800 0.22359700 1 Se Se30 1 0.00458000 0.43533100 0.90062600 1 Se Se31 1 0.56466900 0.99542000 0.59937400 1 Se Se32 1 0.99542000 0.56466900 0.09937400 1 Se Se33 1 0.43533100 0.00458000 0.40062600 1 Se Se34 1 0.16254200 0.18792100 0.66268900 1 Se Se35 1 0.81207900 0.83745800 0.83731100 1 Se Se36 1 0.83745800 0.81207900 0.33731100 1 Se Se37 1 0.18792100 0.16254200 0.16268900 1 Se Se38 1 0.68218500 0.60948000 0.60936800 1 Se Se39 1 0.39052000 0.31781500 0.89063200 1 Se Se40 1 0.31781500 0.39052000 0.39063200 1 Se Se41 1 0.60948000 0.68218500 0.10936800 1 " 558108,mp-558108,False,0.004187668620683205,-2.022953624022989,2001,"# generated using pymatgen data_U3Tl2(IO5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09117700 _cell_length_b 8.22626366 _cell_length_c 9.27675696 _cell_angle_alpha 90.57414338 _cell_angle_beta 105.32521001 _cell_angle_gamma 91.68868151 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Tl2(IO5)4 _chemical_formula_sum 'U3 Tl2 I4 O20' _cell_volume 521.59103611 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.55154100 0.92229600 0.19374200 1 U U1 1 0.44845900 0.07770400 0.80625800 1 U U2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.75132300 0.41043600 0.15551500 1 Tl Tl4 1 0.24867700 0.58956400 0.84448500 1 I I5 1 0.29625400 0.35131800 0.44194200 1 I I6 1 0.87653800 0.20239800 0.62289700 1 I I7 1 0.12346200 0.79760200 0.37710300 1 I I8 1 0.70374600 0.64868200 0.55805800 1 O O9 1 0.90972000 0.39855600 0.71754800 1 O O10 1 0.69025800 0.01116500 0.01284100 1 O O11 1 0.56950300 0.81100000 0.44149700 1 O O12 1 0.30974200 0.98883500 0.98715900 1 O O13 1 0.22727700 0.90998200 0.23671300 1 O O14 1 0.42488100 0.87007700 0.72686100 1 O O15 1 0.89162500 0.89669900 0.29165200 1 O O16 1 0.46587500 0.28892000 0.87612400 1 O O17 1 0.04371200 0.28787100 0.44222800 1 O O18 1 0.35133000 0.52105600 0.57716600 1 O O19 1 0.64867000 0.47894400 0.42283400 1 O O20 1 0.10837500 0.10330100 0.70834800 1 O O21 1 0.57511900 0.12992300 0.27313900 1 O O22 1 0.95628800 0.71212900 0.55777200 1 O O23 1 0.77272300 0.09001800 0.76328700 1 O O24 1 0.53412500 0.71108000 0.12387600 1 O O25 1 0.95176200 0.79086200 0.92785600 1 O O26 1 0.09028000 0.60144400 0.28245200 1 O O27 1 0.04823800 0.20913800 0.07214400 1 O O28 1 0.43049700 0.18900000 0.55850300 1 " 557092,mp-557092,False,0.018786450347223038,-3.2190645915625016,2001,"# generated using pymatgen data_Y3Si2Cl5O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47494223 _cell_length_b 7.47494223 _cell_length_c 11.73300419 _cell_angle_alpha 80.60674702 _cell_angle_beta 80.60674702 _cell_angle_gamma 88.66100032 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Si2Cl5O6 _chemical_formula_sum 'Y6 Si4 Cl10 O12' _cell_volume 638.11227159 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.41658300 0.91805400 0.33036600 1 Y Y1 1 0.58341700 0.08194600 0.66963400 1 Y Y2 1 0.00000000 0.50000000 0.00000000 1 Y Y3 1 0.91805400 0.41658300 0.33036600 1 Y Y4 1 0.08194600 0.58341700 0.66963400 1 Y Y5 1 0.50000000 0.00000000 0.00000000 1 Si Si6 1 0.88998600 0.18199600 0.85567800 1 Si Si7 1 0.81800400 0.11001400 0.14432200 1 Si Si8 1 0.18199600 0.88998600 0.85567800 1 Si Si9 1 0.11001400 0.81800400 0.14432200 1 Cl Cl10 1 0.68501700 0.68501700 0.00159500 1 Cl Cl11 1 0.62086000 0.62086000 0.35533600 1 Cl Cl12 1 0.88104100 0.33015600 0.57881900 1 Cl Cl13 1 0.66984400 0.11895900 0.42118100 1 Cl Cl14 1 0.78379500 0.78379500 0.66170500 1 Cl Cl15 1 0.31498300 0.31498300 0.99840500 1 Cl Cl16 1 0.33015600 0.88104100 0.57881900 1 Cl Cl17 1 0.21620500 0.21620500 0.33829500 1 Cl Cl18 1 0.11895900 0.66984400 0.42118100 1 Cl Cl19 1 0.37914000 0.37914000 0.64466400 1 O O20 1 0.04689200 0.04689200 0.80550000 1 O O21 1 0.69222800 0.13234300 0.82808900 1 O O22 1 0.13234300 0.69222800 0.82808900 1 O O23 1 0.95310800 0.95310800 0.19450000 1 O O24 1 0.95614800 0.39259000 0.82811400 1 O O25 1 0.30777200 0.86765700 0.17191100 1 O O26 1 0.39259000 0.95614800 0.82811400 1 O O27 1 0.60741000 0.04385200 0.17188600 1 O O28 1 0.14246700 0.85753300 0.00000000 1 O O29 1 0.04385200 0.60741000 0.17188600 1 O O30 1 0.85753300 0.14246700 0.00000000 1 O O31 1 0.86765700 0.30777200 0.17191100 1 " 1197482,mp-1197482,False,0.04672178295454543,-0.38047711380681903,2001,"# generated using pymatgen data_BP4(SI)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.12876600 _cell_length_b 12.31238200 _cell_length_c 13.29316400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP4(SI)3 _chemical_formula_sum 'B4 P16 S12 I12' _cell_volume 1494.10981571 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.46709200 0.75000000 0.13814300 1 B B1 1 0.03290800 0.75000000 0.63814300 1 B B2 1 0.53290800 0.25000000 0.86185700 1 B B3 1 0.96709200 0.25000000 0.36185700 1 P P4 1 0.67965200 0.75000000 0.11305100 1 P P5 1 0.82034800 0.75000000 0.61305100 1 P P6 1 0.32034800 0.25000000 0.88694900 1 P P7 1 0.17965200 0.25000000 0.38694900 1 P P8 1 0.01541900 0.75000000 0.17609700 1 P P9 1 0.48458100 0.75000000 0.67609700 1 P P10 1 0.98458100 0.25000000 0.82390300 1 P P11 1 0.51541900 0.25000000 0.32390300 1 P P12 1 0.98045400 0.65754800 0.02910600 1 P P13 1 0.51954600 0.84245200 0.52910600 1 P P14 1 0.01954600 0.15754800 0.97089400 1 P P15 1 0.48045400 0.34245200 0.47089400 1 P P16 1 0.01954600 0.34245200 0.97089400 1 P P17 1 0.48045400 0.15754800 0.47089400 1 P P18 1 0.98045400 0.84245200 0.02910600 1 P P19 1 0.51954600 0.65754800 0.52910600 1 S S20 1 0.80692800 0.75000000 0.24432500 1 S S21 1 0.69307200 0.75000000 0.74432500 1 S S22 1 0.19307200 0.25000000 0.75567500 1 S S23 1 0.30692800 0.25000000 0.25567500 1 S S24 1 0.75605500 0.61594500 0.03213900 1 S S25 1 0.74394500 0.88405500 0.53213900 1 S S26 1 0.24394500 0.11594500 0.96786100 1 S S27 1 0.25605500 0.38405500 0.46786100 1 S S28 1 0.24394500 0.38405500 0.96786100 1 S S29 1 0.25605500 0.11594500 0.46786100 1 S S30 1 0.75605500 0.88405500 0.03213900 1 S S31 1 0.74394500 0.61594500 0.53213900 1 I I32 1 0.36390700 0.75000000 0.98474600 1 I I33 1 0.13609300 0.75000000 0.48474600 1 I I34 1 0.63609300 0.25000000 0.01525400 1 I I35 1 0.86390700 0.25000000 0.51525400 1 I I36 1 0.42014200 0.59809700 0.22295400 1 I I37 1 0.07985800 0.90190300 0.72295400 1 I I38 1 0.57985800 0.09809700 0.77704600 1 I I39 1 0.92014200 0.40190300 0.27704600 1 I I40 1 0.57985800 0.40190300 0.77704600 1 I I41 1 0.92014200 0.09809700 0.27704600 1 I I42 1 0.42014200 0.90190300 0.22295400 1 I I43 1 0.07985800 0.59809700 0.72295400 1 " 21231,mp-21231,False,0.1251300723333344,0.08317764333333458,2001,"# generated using pymatgen data_FeSn2(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24406944 _cell_length_b 7.24406944 _cell_length_c 5.56480700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999488 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeSn2(CN)6 _chemical_formula_sum 'Fe1 Sn2 C6 N6' _cell_volume 252.89833501 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.66666700 0.33333300 0.44372300 1 Sn Sn2 1 0.33333300 0.66666700 0.55627700 1 C C3 1 0.24212000 0.16198500 0.80914000 1 C C4 1 0.83801500 0.08013500 0.80914000 1 C C5 1 0.91986500 0.75788000 0.80914000 1 C C6 1 0.08013500 0.24212000 0.19086000 1 C C7 1 0.75788000 0.83801500 0.19086000 1 C C8 1 0.16198500 0.91986500 0.19086000 1 N N9 1 0.73008100 0.12731500 0.69543700 1 N N10 1 0.39723400 0.26991900 0.69543700 1 N N11 1 0.87268500 0.60276600 0.69543700 1 N N12 1 0.26991900 0.87268500 0.30456300 1 N N13 1 0.12731500 0.39723400 0.30456300 1 N N14 1 0.60276600 0.73008100 0.30456300 1 " 561315,mp-561315,False,0.0,-2.408176399137931,2001,"# generated using pymatgen data_Cs3AlGe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.03978768 _cell_length_b 10.03978768 _cell_length_c 7.75455544 _cell_angle_alpha 73.06394989 _cell_angle_beta 73.06394989 _cell_angle_gamma 121.68258538 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3AlGe2O7 _chemical_formula_sum 'Cs6 Al2 Ge4 O14' _cell_volume 533.17711233 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.59394800 0.98556600 0.72798400 1 Cs Cs1 1 0.01141900 0.98858100 0.75000000 1 Cs Cs2 1 0.98556600 0.59394800 0.22798400 1 Cs Cs3 1 0.98858100 0.01141900 0.25000000 1 Cs Cs4 1 0.01443400 0.40605200 0.77201600 1 Cs Cs5 1 0.40605200 0.01443400 0.27201600 1 Al Al6 1 0.44235600 0.55764400 0.75000000 1 Al Al7 1 0.55764400 0.44235600 0.25000000 1 Ge Ge8 1 0.76081500 0.56250100 0.76193800 1 Ge Ge9 1 0.43749900 0.23918500 0.73806200 1 Ge Ge10 1 0.56250100 0.76081500 0.26193800 1 Ge Ge11 1 0.23918500 0.43749900 0.23806200 1 O O12 1 0.65727600 0.66067600 0.73205600 1 O O13 1 0.66067600 0.65727600 0.23205600 1 O O14 1 0.52130700 0.28001400 0.47438200 1 O O15 1 0.33932400 0.34272400 0.76794400 1 O O16 1 0.00396100 0.27726400 0.43625700 1 O O17 1 0.47869300 0.71998600 0.52561800 1 O O18 1 0.27726400 0.00396100 0.93625700 1 O O19 1 0.28001400 0.52130700 0.97438200 1 O O20 1 0.35491800 0.64508200 0.25000000 1 O O21 1 0.34272400 0.33932400 0.26794400 1 O O22 1 0.72273600 0.99603900 0.06374300 1 O O23 1 0.64508200 0.35491800 0.75000000 1 O O24 1 0.99603900 0.72273600 0.56374300 1 O O25 1 0.71998600 0.47869300 0.02561800 1 " 557644,mp-557644,False,0.002223300034725817,-1.9866222400000002,2001,"# generated using pymatgen data_Ag2P2PbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50616287 _cell_length_b 7.10518108 _cell_length_c 10.42408392 _cell_angle_alpha 107.91683827 _cell_angle_beta 93.26549795 _cell_angle_gamma 111.31540062 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2P2PbO7 _chemical_formula_sum 'Ag4 P4 Pb2 O14' _cell_volume 354.87826526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.66317300 0.89599800 0.19368200 1 Ag Ag1 1 0.90826300 0.22989700 0.97305100 1 Ag Ag2 1 0.09173700 0.77010300 0.02694900 1 Ag Ag3 1 0.33682700 0.10400200 0.80631800 1 P P4 1 0.49052300 0.36489100 0.16339900 1 P P5 1 0.50947700 0.63510900 0.83660100 1 P P6 1 0.72989700 0.84729600 0.63823000 1 P P7 1 0.27010300 0.15270400 0.36177000 1 Pb Pb8 1 0.85672500 0.36722100 0.63097500 1 Pb Pb9 1 0.14327500 0.63277900 0.36902500 1 O O10 1 0.78115100 0.08373000 0.72742700 1 O O11 1 0.69221700 0.83947400 0.95571900 1 O O12 1 0.02640700 0.20538600 0.34086600 1 O O13 1 0.21670200 0.54850200 0.85115200 1 O O14 1 0.21884900 0.91627000 0.27257300 1 O O15 1 0.61949600 0.45700800 0.80677100 1 O O16 1 0.38050400 0.54299200 0.19322900 1 O O17 1 0.49564800 0.69526200 0.69746600 1 O O18 1 0.50435200 0.30473800 0.30253400 1 O O19 1 0.61296600 0.79195700 0.48942600 1 O O20 1 0.38703400 0.20804300 0.51057400 1 O O21 1 0.97359300 0.79461400 0.65913400 1 O O22 1 0.78329800 0.45149800 0.14884800 1 O O23 1 0.30778300 0.16052600 0.04428100 1 " 557399,mp-557399,False,0.007326373988092882,-2.197540702328125,2001,"# generated using pymatgen data_KSnSO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24680100 _cell_length_b 7.21004542 _cell_length_c 7.37187217 _cell_angle_alpha 106.92953166 _cell_angle_beta 102.57797973 _cell_angle_gamma 109.87224821 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSnSO4F _chemical_formula_sum 'K2 Sn2 S2 O8 F2' _cell_volume 279.59806186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.69114800 0.33890900 0.12997600 1 K K1 1 0.30885200 0.66109100 0.87002400 1 Sn Sn2 1 0.86339200 0.94218600 0.70787400 1 Sn Sn3 1 0.13660800 0.05781400 0.29212600 1 S S4 1 0.67007600 0.36188600 0.66007000 1 S S5 1 0.32992400 0.63811400 0.33993000 1 O O6 1 0.51658400 0.64061900 0.24709400 1 O O7 1 0.48341600 0.35938100 0.75290600 1 O O8 1 0.18112000 0.41923500 0.32638700 1 O O9 1 0.15813200 0.71068400 0.23835200 1 O O10 1 0.54834800 0.21118200 0.43725700 1 O O11 1 0.45165200 0.78881800 0.56274300 1 O O12 1 0.81888000 0.58076500 0.67361300 1 O O13 1 0.84186800 0.28931600 0.76164800 1 F F14 1 0.23617200 0.02421300 0.03321600 1 F F15 1 0.76382800 0.97578700 0.96678400 1 " 555993,mp-555993,False,0.011222807500006482,-1.0352449799999992,2001,"# generated using pymatgen data_CrAg3ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47563400 _cell_length_b 7.47563400 _cell_length_c 5.37069700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrAg3ClO4 _chemical_formula_sum 'Cr2 Ag6 Cl2 O8' _cell_volume 300.14195880 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.00000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 Ag Ag2 1 0.50000000 0.00000000 0.10389100 1 Ag Ag3 1 0.75000000 0.25000000 0.50000000 1 Ag Ag4 1 0.75000000 0.75000000 0.50000000 1 Ag Ag5 1 0.00000000 0.50000000 0.89610900 1 Ag Ag6 1 0.25000000 0.75000000 0.50000000 1 Ag Ag7 1 0.25000000 0.25000000 0.50000000 1 Cl Cl8 1 0.00000000 0.50000000 0.37239200 1 Cl Cl9 1 0.50000000 0.00000000 0.62760800 1 O O10 1 0.50000000 0.31876400 0.18625100 1 O O11 1 0.18123600 0.00000000 0.18625100 1 O O12 1 0.50000000 0.68123600 0.18625100 1 O O13 1 0.81876400 0.00000000 0.18625100 1 O O14 1 0.68123600 0.50000000 0.81374900 1 O O15 1 0.00000000 0.18123600 0.81374900 1 O O16 1 0.00000000 0.81876400 0.81374900 1 O O17 1 0.31876400 0.50000000 0.81374900 1 " 550553,mp-550553,False,0.0,-1.605331579,2001,"# generated using pymatgen data_CdBiClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24651300 _cell_length_b 6.29125100 _cell_length_c 7.66067700 _cell_angle_alpha 81.83589302 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdBiClO2 _chemical_formula_sum 'Cd2 Bi2 Cl2 O4' _cell_volume 202.58755357 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.75000000 0.84688800 0.89619200 1 Cd Cd1 1 0.25000000 0.15311200 0.10380800 1 Bi Bi2 1 0.25000000 0.18577700 0.60193900 1 Bi Bi3 1 0.75000000 0.81422300 0.39806100 1 Cl Cl4 1 0.25000000 0.52240800 0.20257600 1 Cl Cl5 1 0.75000000 0.47759200 0.79742400 1 O O6 1 0.25000000 0.99001400 0.85565800 1 O O7 1 0.75000000 0.00998600 0.14434200 1 O O8 1 0.75000000 0.04606800 0.59374800 1 O O9 1 0.25000000 0.95393200 0.40625200 1 " 558330,mp-558330,False,0.14786886025000134,-0.9411752606250001,2001,"# generated using pymatgen data_IClOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27602100 _cell_length_b 8.08811500 _cell_length_c 13.08189147 _cell_angle_alpha 85.38630673 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural IClOF _chemical_formula_sum 'I8 Cl8 O8 F8' _cell_volume 767.36549451 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy I I0 1 0.39650300 0.32106500 0.58834600 1 I I1 1 0.45107800 0.64435800 0.77687700 1 I I2 1 0.54892200 0.35564200 0.22312300 1 I I3 1 0.04892200 0.14435800 0.77687700 1 I I4 1 0.89650300 0.17893500 0.41165400 1 I I5 1 0.95107800 0.85564200 0.22312300 1 I I6 1 0.60349700 0.67893500 0.41165400 1 I I7 1 0.10349700 0.82106500 0.58834600 1 Cl Cl8 1 0.23703400 0.95982000 0.15726700 1 Cl Cl9 1 0.12039100 0.28526500 0.92440600 1 Cl Cl10 1 0.37960900 0.78526500 0.92440600 1 Cl Cl11 1 0.62039100 0.21473500 0.07559400 1 Cl Cl12 1 0.26296600 0.45982000 0.15726700 1 Cl Cl13 1 0.73703400 0.54018000 0.84273300 1 Cl Cl14 1 0.87960900 0.71473500 0.07559400 1 Cl Cl15 1 0.76296600 0.04018000 0.84273300 1 O O16 1 0.97488400 0.96759800 0.38995400 1 O O17 1 0.47488400 0.53240200 0.61004600 1 O O18 1 0.34437800 0.23561100 0.71857200 1 O O19 1 0.15562200 0.73561100 0.71857200 1 O O20 1 0.02511600 0.03240200 0.61004600 1 O O21 1 0.52511600 0.46759800 0.38995400 1 O O22 1 0.84437800 0.26438900 0.28142800 1 O O23 1 0.65562200 0.76438900 0.28142800 1 F F24 1 0.85739100 0.58528100 0.42412800 1 F F25 1 0.64260900 0.08528100 0.42412800 1 F F26 1 0.84728600 0.74770800 0.60903600 1 F F27 1 0.15271400 0.25229200 0.39096400 1 F F28 1 0.35739100 0.91471900 0.57587200 1 F F29 1 0.34728600 0.75229200 0.39096400 1 F F30 1 0.14260900 0.41471900 0.57587200 1 F F31 1 0.65271400 0.24770800 0.60903600 1 " 561361,mp-561361,False,0.0030266594318160145,-1.5588036090909099,2001,"# generated using pymatgen data_Hg2Mo2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31633220 _cell_length_b 7.31633220 _cell_length_c 14.93575713 _cell_angle_alpha 76.56903193 _cell_angle_beta 76.56903193 _cell_angle_gamma 65.27129311 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2Mo2O7 _chemical_formula_sum 'Hg8 Mo8 O28' _cell_volume 698.00830766 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.92646400 0.23904700 0.43401400 1 Hg Hg1 1 0.07353600 0.76095300 0.56598600 1 Hg Hg2 1 0.76095300 0.07353600 0.06598600 1 Hg Hg3 1 0.23904700 0.92646400 0.93401400 1 Hg Hg4 1 0.38614400 0.74228600 0.43749800 1 Hg Hg5 1 0.61385600 0.25771400 0.56250200 1 Hg Hg6 1 0.74228600 0.38614400 0.93749800 1 Hg Hg7 1 0.25771400 0.61385600 0.06250200 1 Mo Mo8 1 0.82601100 0.85709500 0.81582500 1 Mo Mo9 1 0.63023400 0.67423600 0.69026500 1 Mo Mo10 1 0.67423600 0.63023400 0.19026500 1 Mo Mo11 1 0.17398900 0.14290500 0.18417500 1 Mo Mo12 1 0.85709500 0.82601100 0.31582500 1 Mo Mo13 1 0.14290500 0.17398900 0.68417500 1 Mo Mo14 1 0.32576400 0.36976600 0.80973500 1 Mo Mo15 1 0.36976600 0.32576400 0.30973500 1 O O16 1 0.19241600 0.10585700 0.57423700 1 O O17 1 0.97697600 0.02302400 0.75000000 1 O O18 1 0.64181600 0.72323900 0.32936600 1 O O19 1 0.80111200 0.83344100 0.66995800 1 O O20 1 0.89414300 0.80758400 0.92576300 1 O O21 1 0.83344100 0.80111200 0.16995800 1 O O22 1 0.80758400 0.89414300 0.42576300 1 O O23 1 0.60617800 0.12584200 0.27680800 1 O O24 1 0.38053800 0.32602800 0.42483400 1 O O25 1 0.58197400 0.06282400 0.82694100 1 O O26 1 0.87415800 0.39382200 0.22319200 1 O O27 1 0.39382200 0.87415800 0.72319200 1 O O28 1 0.06282400 0.58197400 0.32694100 1 O O29 1 0.35818400 0.27676100 0.67063400 1 O O30 1 0.10585700 0.19241600 0.07423700 1 O O31 1 0.19888800 0.16655900 0.33004200 1 O O32 1 0.93717600 0.41802600 0.67305900 1 O O33 1 0.02302400 0.97697600 0.25000000 1 O O34 1 0.55300400 0.44699600 0.75000000 1 O O35 1 0.72323900 0.64181600 0.82936600 1 O O36 1 0.67397200 0.61946200 0.07516600 1 O O37 1 0.27676100 0.35818400 0.17063400 1 O O38 1 0.32602800 0.38053800 0.92483400 1 O O39 1 0.44699600 0.55300400 0.25000000 1 O O40 1 0.12584200 0.60617800 0.77680800 1 O O41 1 0.61946200 0.67397200 0.57516600 1 O O42 1 0.16655900 0.19888800 0.83004200 1 O O43 1 0.41802600 0.93717600 0.17305900 1 " 557713,mp-557713,False,4.504500001445422e-06,-3.507572887,2001,"# generated using pymatgen data_Ba2LaTaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14933200 _cell_length_b 6.20640300 _cell_length_c 10.63293776 _cell_angle_alpha 54.81022017 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LaTaO6 _chemical_formula_sum 'Ba4 La2 Ta2 O12' _cell_volume 331.64610076 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.49056600 0.74199700 0.25200600 1 Ba Ba1 1 0.00943400 0.74199700 0.75200600 1 Ba Ba2 1 0.99056600 0.25800300 0.24799400 1 Ba Ba3 1 0.50943400 0.25800300 0.74799400 1 La La4 1 0.00000000 0.00000000 0.00000000 1 La La5 1 0.50000000 0.00000000 0.50000000 1 Ta Ta6 1 0.50000000 0.50000000 0.00000000 1 Ta Ta7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.00564800 0.79610300 0.27286100 1 O O9 1 0.25607600 0.67544700 0.03774600 1 O O10 1 0.71826000 0.70174400 0.03679600 1 O O11 1 0.75607600 0.32455300 0.46225400 1 O O12 1 0.21826000 0.29825600 0.46320400 1 O O13 1 0.78174000 0.70174400 0.53679600 1 O O14 1 0.99435200 0.20389700 0.72713900 1 O O15 1 0.74392400 0.32455300 0.96225400 1 O O16 1 0.24392400 0.67544700 0.53774600 1 O O17 1 0.49435200 0.79610300 0.77286100 1 O O18 1 0.28174000 0.29825600 0.96320400 1 O O19 1 0.50564800 0.20389700 0.22713900 1 " 6018,mp-6018,False,0.0,-2.5739267686666674,2001,"# generated using pymatgen data_Ba3NdRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00984350 _cell_length_b 6.00984350 _cell_length_c 14.92030100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999450 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3NdRu2O9 _chemical_formula_sum 'Ba6 Nd2 Ru4 O18' _cell_volume 466.69652393 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.60288100 1 Ba Ba1 1 0.00000000 0.00000000 0.25000000 1 Ba Ba2 1 0.66666700 0.33333300 0.39711900 1 Ba Ba3 1 0.66666700 0.33333300 0.10288100 1 Ba Ba4 1 0.33333300 0.66666700 0.89711900 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Nd Nd6 1 0.00000000 0.00000000 0.50000000 1 Nd Nd7 1 0.00000000 0.00000000 0.00000000 1 Ru Ru8 1 0.33333300 0.66666700 0.33364700 1 Ru Ru9 1 0.66666700 0.33333300 0.83364700 1 Ru Ru10 1 0.66666700 0.33333300 0.66635300 1 Ru Ru11 1 0.33333300 0.66666700 0.16635300 1 O O12 1 0.17813800 0.82186200 0.09266600 1 O O13 1 0.17813800 0.35627600 0.09266600 1 O O14 1 0.64372400 0.82186200 0.09266600 1 O O15 1 0.35627600 0.17813800 0.59266600 1 O O16 1 0.82186200 0.64372400 0.90733400 1 O O17 1 0.82186200 0.17813800 0.59266600 1 O O18 1 0.82186200 0.64372400 0.59266600 1 O O19 1 0.17813800 0.82186200 0.40733400 1 O O20 1 0.64372400 0.82186200 0.40733400 1 O O21 1 0.35627600 0.17813800 0.90733400 1 O O22 1 0.82186200 0.17813800 0.90733400 1 O O23 1 0.17813800 0.35627600 0.40733400 1 O O24 1 0.49096200 0.98192400 0.25000000 1 O O25 1 0.50903800 0.49096200 0.75000000 1 O O26 1 0.98192400 0.49096200 0.75000000 1 O O27 1 0.01807600 0.50903800 0.25000000 1 O O28 1 0.49096200 0.50903800 0.25000000 1 O O29 1 0.50903800 0.01807600 0.75000000 1 " 1197058,mp-1197058,False,0.0,-1.6376484043039772,2001,"# generated using pymatgen data_MgH4SeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53747304 _cell_length_b 7.77503122 _cell_length_c 8.97575200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 99.31314063 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgH4SeO5 _chemical_formula_sum 'Mg4 H16 Se4 O20' _cell_volume 450.21528510 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.84498000 0.01295500 0.13854200 1 Mg Mg1 1 0.34498000 0.51295500 0.36145800 1 Mg Mg2 1 0.15502000 0.98704500 0.86145800 1 Mg Mg3 1 0.65502000 0.48704500 0.63854200 1 H H4 1 0.06677200 0.14337900 0.36183400 1 H H5 1 0.56677200 0.64337900 0.13816600 1 H H6 1 0.93322800 0.85662100 0.63816600 1 H H7 1 0.43322800 0.35662100 0.86183400 1 H H8 1 0.83163900 0.12877000 0.42361500 1 H H9 1 0.33163900 0.62877000 0.07638500 1 H H10 1 0.16836100 0.87123000 0.57638500 1 H H11 1 0.66836100 0.37123000 0.92361500 1 H H12 1 0.98559200 0.29601000 0.98698100 1 H H13 1 0.48559200 0.79601000 0.51301900 1 H H14 1 0.01440800 0.70399000 0.01301900 1 H H15 1 0.51440800 0.20399000 0.48698100 1 H H16 1 0.93131000 0.37069500 0.14592700 1 H H17 1 0.43131000 0.87069500 0.35407300 1 H H18 1 0.06869000 0.62930500 0.85407300 1 H H19 1 0.56869000 0.12930500 0.64592700 1 Se Se20 1 0.60262400 0.83658800 0.84457100 1 Se Se21 1 0.10262400 0.33658800 0.65542900 1 Se Se22 1 0.39737600 0.16341200 0.15542900 1 Se Se23 1 0.89737600 0.66341200 0.34457100 1 O O24 1 0.67818100 0.76432400 0.67259000 1 O O25 1 0.17818100 0.26432400 0.82741000 1 O O26 1 0.32181900 0.23567600 0.32741000 1 O O27 1 0.82181900 0.73567600 0.17259100 1 O O28 1 0.46456400 0.99879400 0.79525400 1 O O29 1 0.96456400 0.49879400 0.70474600 1 O O30 1 0.53543600 0.00120600 0.20474600 1 O O31 1 0.03543600 0.50120600 0.29525400 1 O O32 1 0.83063300 0.95943100 0.91040500 1 O O33 1 0.33063300 0.45943100 0.58959500 1 O O34 1 0.16936700 0.04056900 0.08959500 1 O O35 1 0.66936700 0.54056900 0.41040500 1 O O36 1 0.92211500 0.07975800 0.35302900 1 O O37 1 0.42211500 0.57975800 0.14697100 1 O O38 1 0.07788500 0.92024200 0.64697100 1 O O39 1 0.57788500 0.42024200 0.85302900 1 O O40 1 0.87546600 0.28822400 0.06382300 1 O O41 1 0.37546600 0.78822400 0.43617700 1 O O42 1 0.12453400 0.71177600 0.93617700 1 O O43 1 0.62453400 0.21177600 0.56382300 1 " 557104,mp-557104,False,0.0008189065123325179,-2.988829571851851,2001,"# generated using pymatgen data_LiAlB2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16463995 _cell_length_b 7.16463995 _cell_length_c 9.46906120 _cell_angle_alpha 69.24688494 _cell_angle_beta 69.24688494 _cell_angle_gamma 90.70907601 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlB2O5 _chemical_formula_sum 'Li4 Al4 B8 O20' _cell_volume 419.71575169 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.37670100 0.62329900 0.75000000 1 Li Li1 1 0.62329900 0.37670100 0.25000000 1 Li Li2 1 0.16028300 0.83971700 0.25000000 1 Li Li3 1 0.83971700 0.16028300 0.75000000 1 Al Al4 1 0.04384900 0.34647400 0.34789200 1 Al Al5 1 0.95615100 0.65352600 0.65210800 1 Al Al6 1 0.65352600 0.95615100 0.15210800 1 Al Al7 1 0.34647400 0.04384900 0.84789200 1 B B8 1 0.23791000 0.22796400 0.09166900 1 B B9 1 0.77203600 0.76209000 0.40833100 1 B B10 1 0.73999300 0.39630900 0.97139500 1 B B11 1 0.60369100 0.26000700 0.52860500 1 B B12 1 0.39630900 0.73999300 0.47139500 1 B B13 1 0.26000700 0.60369100 0.02860500 1 B B14 1 0.76209000 0.77203600 0.90833100 1 B B15 1 0.22796400 0.23791000 0.59166900 1 O O16 1 0.33156500 0.78104700 0.89432600 1 O O17 1 0.91719600 0.70679600 0.47051800 1 O O18 1 0.29320400 0.08280400 0.02948200 1 O O19 1 0.71408600 0.56633800 0.01766800 1 O O20 1 0.82780200 0.41506500 0.81306300 1 O O21 1 0.41506500 0.82780200 0.31306300 1 O O22 1 0.17219800 0.58493500 0.18693700 1 O O23 1 0.70679600 0.91719600 0.97051800 1 O O24 1 0.14033000 0.17518800 0.25499900 1 O O25 1 0.58493500 0.17219800 0.68693700 1 O O26 1 0.78104700 0.33156500 0.39432600 1 O O27 1 0.82481200 0.85967000 0.24500100 1 O O28 1 0.17518800 0.14033000 0.75499900 1 O O29 1 0.43366200 0.28591400 0.48233200 1 O O30 1 0.08280400 0.29320400 0.52948200 1 O O31 1 0.21895300 0.66843500 0.60567400 1 O O32 1 0.56633800 0.71408600 0.51766800 1 O O33 1 0.85967000 0.82481200 0.74500100 1 O O34 1 0.28591400 0.43366200 0.98233200 1 O O35 1 0.66843500 0.21895300 0.10567400 1 " 917,mp-917,False,0.013185033333334317,0.013185033333334909,2001,"# generated using pymatgen data_CaC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06648118 _cell_length_b 4.06648118 _cell_length_c 7.46845574 _cell_angle_alpha 75.17752960 _cell_angle_beta 75.17752960 _cell_angle_gamma 56.38919948 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaC2 _chemical_formula_sum 'Ca2 C4' _cell_volume 98.42499017 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.20432400 0.20432400 0.75289700 1 Ca Ca1 1 0.79567600 0.79567600 0.24710300 1 C C2 1 0.92094100 0.92094100 0.56481600 1 C C3 1 0.07905900 0.07905900 0.43518400 1 C C4 1 0.54660900 0.54660900 0.05974700 1 C C5 1 0.45339100 0.45339100 0.94025300 1 " 1001,mp-1001,False,0.0,-0.7528934850000001,2001,"# generated using pymatgen data_BaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26692603 _cell_length_b 4.26692603 _cell_length_c 7.33778643 _cell_angle_alpha 77.21342757 _cell_angle_beta 77.21342757 _cell_angle_gamma 63.39366604 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaN2 _chemical_formula_sum 'Ba2 N4' _cell_volume 115.33745622 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.21154900 0.78845100 0.25000000 1 Ba Ba1 1 0.78845100 0.21154900 0.75000000 1 N N2 1 0.44501100 0.14849900 0.45408000 1 N N3 1 0.85150100 0.55498900 0.04592000 1 N N4 1 0.14849900 0.44501100 0.95408000 1 N N5 1 0.55498900 0.85150100 0.54592000 1 " 20522,mp-20522,False,0.0,-0.33400423222222186,2001,"# generated using pymatgen data_TmAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48291929 _cell_length_b 7.48291929 _cell_length_c 4.55713700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999376 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmAgPb _chemical_formula_sum 'Tm3 Ag3 Pb3' _cell_volume 220.98605364 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.56667700 0.00000000 0.50000000 1 Tm Tm1 1 0.43332300 0.43332300 0.50000000 1 Tm Tm2 1 0.00000000 0.56667700 0.50000000 1 Ag Ag3 1 0.75477600 0.75477600 0.00000000 1 Ag Ag4 1 0.00000000 0.24522400 0.00000000 1 Ag Ag5 1 0.24522400 0.00000000 0.00000000 1 Pb Pb6 1 0.00000000 0.00000000 0.50000000 1 Pb Pb7 1 0.33333300 0.66666700 0.00000000 1 Pb Pb8 1 0.66666700 0.33333300 0.00000000 1 " 555136,mp-555136,False,0.37025097625000036,0.37025097625000036,2001,"# generated using pymatgen data_SN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69121100 _cell_length_b 9.22858400 _cell_length_c 9.51327100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SN _chemical_formula_sum 'S16 N16' _cell_volume 675.24233650 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.78436600 0.91723700 0.14108000 1 S S1 1 0.42537500 0.78902400 0.52332600 1 S S2 1 0.71563400 0.91723700 0.85892000 1 S S3 1 0.42537500 0.28902400 0.97667400 1 S S4 1 0.92537500 0.71097600 0.97667400 1 S S5 1 0.28436600 0.08276300 0.14108000 1 S S6 1 0.21563400 0.08276300 0.85892000 1 S S7 1 0.07462500 0.28902400 0.02332600 1 S S8 1 0.57462500 0.71097600 0.02332600 1 S S9 1 0.71563400 0.41723700 0.64108000 1 S S10 1 0.78436600 0.41723700 0.35892000 1 S S11 1 0.07462500 0.78902400 0.47667400 1 S S12 1 0.92537500 0.21097600 0.52332600 1 S S13 1 0.21563400 0.58276300 0.64108000 1 S S14 1 0.57462500 0.21097600 0.47667400 1 S S15 1 0.28436600 0.58276300 0.35892000 1 N N16 1 0.75000000 0.61494600 0.00000000 1 N N17 1 0.25000000 0.48671400 0.50000000 1 N N18 1 0.75000000 0.11494600 0.50000000 1 N N19 1 0.25000000 0.38505400 0.00000000 1 N N20 1 0.88573500 0.31398500 0.65906700 1 N N21 1 0.38573500 0.68601500 0.65906700 1 N N22 1 0.11426500 0.18601500 0.15906700 1 N N23 1 0.61426500 0.31398500 0.34093300 1 N N24 1 0.75000000 0.51328600 0.50000000 1 N N25 1 0.61426500 0.81398500 0.15906700 1 N N26 1 0.38573500 0.18601500 0.84093300 1 N N27 1 0.11426500 0.68601500 0.34093300 1 N N28 1 0.88573500 0.81398500 0.84093300 1 N N29 1 0.25000000 0.98671400 0.00000000 1 N N30 1 0.75000000 0.01328600 0.00000000 1 N N31 1 0.25000000 0.88505400 0.50000000 1 " 6938,mp-6938,False,0.0,-0.384347075,2001,"# generated using pymatgen data_ZnRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.03043800 _cell_length_b 3.03043800 _cell_length_c 3.03043800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnRh _chemical_formula_sum 'Zn1 Rh1' _cell_volume 27.83019245 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.50000000 0.50000000 1 Rh Rh1 1 0.00000000 0.00000000 0.00000000 1 " 556023,mp-556023,False,0.0,-2.6298678313750004,2001,"# generated using pymatgen data_Nd3S2Cl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.62883100 _cell_length_b 7.09429300 _cell_length_c 22.12207968 _cell_angle_alpha 82.15748808 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3S2Cl5 _chemical_formula_sum 'Nd12 S8 Cl20' _cell_volume 1030.60178960 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.95463800 0.33748300 0.09958100 1 Nd Nd1 1 0.54546600 0.70414800 0.40378300 1 Nd Nd2 1 0.04536200 0.66251700 0.90041900 1 Nd Nd3 1 0.54446100 0.35685800 0.25112800 1 Nd Nd4 1 0.54536200 0.83748300 0.09958100 1 Nd Nd5 1 0.04446100 0.14314200 0.74887200 1 Nd Nd6 1 0.95553900 0.85685800 0.25112800 1 Nd Nd7 1 0.45553900 0.64314200 0.74887200 1 Nd Nd8 1 0.95453400 0.20414800 0.40378300 1 Nd Nd9 1 0.45453400 0.29585200 0.59621700 1 Nd Nd10 1 0.45463800 0.16251700 0.90041900 1 Nd Nd11 1 0.04546600 0.79585200 0.59621700 1 S S12 1 0.30947500 0.90190600 0.82637600 1 S S13 1 0.19052500 0.40190600 0.82637600 1 S S14 1 0.30996200 0.96774200 0.66847600 1 S S15 1 0.69003800 0.03225800 0.33152400 1 S S16 1 0.80996200 0.53225800 0.33152400 1 S S17 1 0.80947500 0.59809400 0.17362400 1 S S18 1 0.19003800 0.46774200 0.66847600 1 S S19 1 0.69052500 0.09809400 0.17362400 1 Cl Cl20 1 0.72954400 0.39871100 0.48710900 1 Cl Cl21 1 0.77045600 0.89871100 0.48710900 1 Cl Cl22 1 0.86052100 0.77710000 0.75314900 1 Cl Cl23 1 0.22954400 0.10128900 0.51289100 1 Cl Cl24 1 0.34321800 0.48215600 0.11990400 1 Cl Cl25 1 0.81874000 0.65680900 0.01858200 1 Cl Cl26 1 0.15678200 0.98215600 0.11990400 1 Cl Cl27 1 0.65678200 0.51784400 0.88009600 1 Cl Cl28 1 0.63947900 0.27710000 0.75314900 1 Cl Cl29 1 0.66898600 0.62062000 0.62522500 1 Cl Cl30 1 0.16898600 0.87938000 0.37477500 1 Cl Cl31 1 0.36052100 0.72290000 0.24685100 1 Cl Cl32 1 0.68126000 0.15680900 0.01858200 1 Cl Cl33 1 0.31874000 0.84319100 0.98141800 1 Cl Cl34 1 0.18126000 0.34319100 0.98141800 1 Cl Cl35 1 0.33101400 0.37938000 0.37477500 1 Cl Cl36 1 0.27045600 0.60128900 0.51289100 1 Cl Cl37 1 0.13947900 0.22290000 0.24685100 1 Cl Cl38 1 0.83101400 0.12062000 0.62522500 1 Cl Cl39 1 0.84321800 0.01784400 0.88009600 1 " 561232,mp-561232,False,0.0,-1.217851682696839,2001,"# generated using pymatgen data_NaSm(PS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40384500 _cell_length_b 11.17418700 _cell_length_c 11.75623391 _cell_angle_alpha 68.77015902 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSm(PS3)2 _chemical_formula_sum 'Na4 Sm4 P8 S24' _cell_volume 906.60986771 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.10929400 0.12102900 0.63999600 1 Na Na1 1 0.39070600 0.62102900 0.63999600 1 Na Na2 1 0.60929400 0.37897100 0.36000400 1 Na Na3 1 0.89070600 0.87897100 0.36000400 1 Sm Sm4 1 0.38982600 0.09100200 0.15259100 1 Sm Sm5 1 0.11017400 0.59100200 0.15259100 1 Sm Sm6 1 0.88982600 0.40899800 0.84740900 1 Sm Sm7 1 0.61017400 0.90899800 0.84740900 1 P P8 1 0.61549300 0.25056300 0.69386300 1 P P9 1 0.38450700 0.74943700 0.30613700 1 P P10 1 0.11549300 0.24943700 0.30613700 1 P P11 1 0.88450700 0.75056300 0.69386300 1 P P12 1 0.60294600 0.74978800 0.17540100 1 P P13 1 0.10294600 0.75021200 0.82459900 1 P P14 1 0.89705400 0.24978800 0.17540100 1 P P15 1 0.39705400 0.25021200 0.82459900 1 S S16 1 0.81391600 0.43544800 0.09219500 1 S S17 1 0.49173300 0.83827200 0.41075700 1 S S18 1 0.70405500 0.13346700 0.28116500 1 S S19 1 0.29594500 0.86653300 0.71883500 1 S S20 1 0.68639900 0.64514800 0.80646900 1 S S21 1 0.68608400 0.93544800 0.09219500 1 S S22 1 0.81360100 0.14514800 0.80646900 1 S S23 1 0.52074400 0.31318100 0.94914700 1 S S24 1 0.02074400 0.18681900 0.05085300 1 S S25 1 0.79594500 0.63346700 0.28116500 1 S S26 1 0.50826700 0.16172800 0.58924300 1 S S27 1 0.31360100 0.35485200 0.19353100 1 S S28 1 0.31391600 0.06455200 0.90780500 1 S S29 1 0.70061100 0.43488600 0.62175000 1 S S30 1 0.79938900 0.93488600 0.62175000 1 S S31 1 0.18639900 0.85485200 0.19353100 1 S S32 1 0.20405500 0.36653300 0.71883500 1 S S33 1 0.20061100 0.06511400 0.37825000 1 S S34 1 0.47925600 0.68681900 0.05085300 1 S S35 1 0.29938900 0.56511400 0.37825000 1 S S36 1 0.18608400 0.56455200 0.90780500 1 S S37 1 0.97925600 0.81318100 0.94914700 1 S S38 1 0.99173300 0.66172800 0.58924300 1 S S39 1 0.00826700 0.33827200 0.41075700 1 " 3931,mp-3931,False,0.0,-3.3188228968750004,2001,"# generated using pymatgen data_SmSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89039500 _cell_length_b 3.89039500 _cell_length_c 6.94480200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmSF _chemical_formula_sum 'Sm2 S2 F2' _cell_volume 105.11078150 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.77071800 1 Sm Sm1 1 0.50000000 0.00000000 0.22928200 1 S S2 1 0.50000000 0.00000000 0.64526000 1 S S3 1 0.00000000 0.50000000 0.35474000 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1 " 1201853,mp-1201853,False,0.35969046340909294,-1.833281533787879,2001,"# generated using pymatgen data_SrC3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.10681900 _cell_length_b 6.38233600 _cell_length_c 9.28924755 _cell_angle_alpha 51.17670357 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrC3O7 _chemical_formula_sum 'Sr4 C12 O28' _cell_volume 790.15675628 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.95104800 0.85313300 0.75438700 1 Sr Sr1 1 0.54895200 0.85313300 0.25438700 1 Sr Sr2 1 0.04895200 0.14686700 0.24561300 1 Sr Sr3 1 0.45104800 0.14686700 0.74561300 1 C C4 1 0.72212700 0.05133700 0.82621400 1 C C5 1 0.77787300 0.05133700 0.32621400 1 C C6 1 0.27787300 0.94866300 0.17378600 1 C C7 1 0.22212700 0.94866300 0.67378600 1 C C8 1 0.02184600 0.49572900 0.42678300 1 C C9 1 0.47815400 0.49572900 0.92678300 1 C C10 1 0.97815400 0.50427100 0.57321700 1 C C11 1 0.52184600 0.50427100 0.07321700 1 C C12 1 0.79462000 0.60661900 0.25325100 1 C C13 1 0.70538000 0.60661900 0.75325100 1 C C14 1 0.20538000 0.39338100 0.74674900 1 C C15 1 0.29462000 0.39338100 0.24674900 1 O O16 1 0.73656800 0.53068100 0.34070100 1 O O17 1 0.76343200 0.53068100 0.84070100 1 O O18 1 0.26343200 0.46931900 0.65929900 1 O O19 1 0.23656800 0.46931900 0.15929900 1 O O20 1 0.77268500 0.08278500 0.72874500 1 O O21 1 0.72731500 0.08278500 0.22874500 1 O O22 1 0.22731500 0.91721500 0.27125500 1 O O23 1 0.27268500 0.91721500 0.77125500 1 O O24 1 0.05510900 0.59806000 0.95938800 1 O O25 1 0.44489100 0.59806000 0.45938800 1 O O26 1 0.94489100 0.40194000 0.04061200 1 O O27 1 0.55510900 0.40194000 0.54061200 1 O O28 1 0.01718100 0.27357100 0.45339300 1 O O29 1 0.48281900 0.27357100 0.95339300 1 O O30 1 0.98281900 0.72642900 0.54660700 1 O O31 1 0.51718100 0.72642900 0.04660700 1 O O32 1 0.67224800 0.01656800 0.92634400 1 O O33 1 0.82775200 0.01656800 0.42634400 1 O O34 1 0.32775200 0.98343200 0.07365600 1 O O35 1 0.17224800 0.98343200 0.57365600 1 O O36 1 0.05794100 0.70287200 0.29753800 1 O O37 1 0.44205900 0.70287200 0.79753800 1 O O38 1 0.94205900 0.29712800 0.70246200 1 O O39 1 0.55794100 0.29712800 0.20246200 1 O O40 1 0.85215800 0.68331800 0.16443000 1 O O41 1 0.64784200 0.68331800 0.66443000 1 O O42 1 0.14784200 0.31668200 0.83557000 1 O O43 1 0.35215800 0.31668200 0.33557000 1 " 21302,mp-21302,False,0.0,-2.6766039576404856,2001,"# generated using pymatgen data_Sr2MnGaO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44313956 _cell_length_b 5.61414198 _cell_length_c 16.34110843 _cell_angle_alpha 89.99714111 _cell_angle_beta 90.00061247 _cell_angle_gamma 90.00124069 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnGaO5 _chemical_formula_sum 'Sr8 Mn4 Ga4 O20' _cell_volume 499.36071379 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.99888500 0.48382500 0.11254200 1 Sr Sr1 1 0.49887200 0.98384100 0.61255300 1 Sr Sr2 1 0.49887000 0.01617500 0.11254700 1 Sr Sr3 1 0.99883300 0.51618500 0.61255700 1 Sr Sr4 1 0.49886800 0.01621400 0.38744800 1 Sr Sr5 1 0.99888400 0.51617800 0.88745700 1 Sr Sr6 1 0.99882000 0.48379800 0.38744500 1 Sr Sr7 1 0.49886500 0.98382100 0.88745500 1 Mn Mn8 1 0.49539200 0.49982900 0.50000700 1 Mn Mn9 1 0.49506400 0.50003600 0.00000300 1 Mn Mn10 1 0.99536300 0.99991900 0.99999300 1 Mn Mn11 1 0.99498500 0.00012700 0.50000800 1 Ga Ga12 1 0.03320300 0.93173200 0.24999900 1 Ga Ga13 1 0.53320500 0.43174800 0.75000200 1 Ga Ga14 1 0.53321000 0.56824800 0.24999400 1 Ga Ga15 1 0.03320500 0.06824600 0.75000000 1 O O16 1 0.37961800 0.87286900 0.24999300 1 O O17 1 0.87961600 0.37286600 0.75000600 1 O O18 1 0.87962200 0.62711700 0.24999200 1 O O19 1 0.37962000 0.12712600 0.75000700 1 O O20 1 0.97412100 0.04956500 0.35411300 1 O O21 1 0.47411300 0.54957700 0.85411700 1 O O22 1 0.47412600 0.45042900 0.14588400 1 O O23 1 0.97414300 0.95043600 0.64588100 1 O O24 1 0.47412900 0.45043500 0.35411800 1 O O25 1 0.97413300 0.95042100 0.85411800 1 O O26 1 0.97412600 0.04956700 0.14587900 1 O O27 1 0.47413200 0.54957100 0.64588100 1 O O28 1 0.24653400 0.75215400 0.00626800 1 O O29 1 0.74648500 0.25217800 0.50625600 1 O O30 1 0.74646900 0.74788500 0.49373700 1 O O31 1 0.24649100 0.24788500 0.99373600 1 O O32 1 0.24647400 0.75215200 0.49373200 1 O O33 1 0.74651200 0.25212400 0.99372900 1 O O34 1 0.74653600 0.74785300 0.00627500 1 O O35 1 0.24647500 0.24787100 0.50626800 1 " 557304,mp-557304,False,0.0022898028124958003,-3.234319869479167,2001,"# generated using pymatgen data_Sr2SiCl2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33677768 _cell_length_b 9.33677768 _cell_length_c 9.33677768 _cell_angle_alpha 105.55989501 _cell_angle_beta 105.55989501 _cell_angle_gamma 117.61375992 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2SiCl2O3 _chemical_formula_sum 'Sr8 Si4 Cl8 O12' _cell_volume 616.95386610 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.51907900 0.68866700 0.66755700 1 Sr Sr1 1 0.31133300 0.97889000 0.83041200 1 Sr Sr2 1 0.68866700 0.02111000 0.16958800 1 Sr Sr3 1 0.02111000 0.85152200 0.33244300 1 Sr Sr4 1 0.85152200 0.51907900 0.83041200 1 Sr Sr5 1 0.14847800 0.48092100 0.16958800 1 Sr Sr6 1 0.48092100 0.31133300 0.33244300 1 Sr Sr7 1 0.97889000 0.14847800 0.66755700 1 Si Si8 1 0.31794900 0.59654300 0.91449200 1 Si Si9 1 0.40345700 0.31794900 0.72140600 1 Si Si10 1 0.59654300 0.68205100 0.27859400 1 Si Si11 1 0.68205100 0.40345700 0.08550800 1 Cl Cl12 1 0.74489900 0.09639300 0.84129200 1 Cl Cl13 1 0.20101900 0.20101900 0.00000000 1 Cl Cl14 1 0.90360700 0.74489900 0.64850600 1 Cl Cl15 1 0.79898100 0.79898100 0.00000000 1 Cl Cl16 1 0.09639300 0.25510100 0.35149400 1 Cl Cl17 1 0.25000000 0.75000000 0.50000000 1 Cl Cl18 1 0.25510100 0.90360700 0.15870800 1 Cl Cl19 1 0.75000000 0.25000000 0.50000000 1 O O20 1 0.33589200 0.44968600 0.78557800 1 O O21 1 0.89064700 0.51645100 0.11565700 1 O O22 1 0.40079400 0.77499100 0.88434300 1 O O23 1 0.66410800 0.55031400 0.21442200 1 O O24 1 0.22500900 0.10935300 0.62580400 1 O O25 1 0.10935300 0.48354900 0.88434300 1 O O26 1 0.77499100 0.89064700 0.37419600 1 O O27 1 0.48354900 0.59920600 0.37419600 1 O O28 1 0.51645100 0.40079400 0.62580400 1 O O29 1 0.55031400 0.33589200 0.88620500 1 O O30 1 0.44968600 0.66410800 0.11379500 1 O O31 1 0.59920600 0.22500900 0.11565700 1 " 554701,mp-554701,False,0.0,-2.6806682868333334,2001,"# generated using pymatgen data_SbP(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70032500 _cell_length_b 7.55809066 _cell_length_c 7.61625666 _cell_angle_alpha 88.35251523 _cell_angle_beta 76.15580268 _cell_angle_gamma 83.42640666 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbP(OF3)2 _chemical_formula_sum 'Sb2 P2 O4 F12' _cell_volume 316.50828185 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.58248900 0.23059300 0.75587700 1 Sb Sb1 1 0.41751100 0.76940700 0.24412300 1 P P2 1 0.22994100 0.19214500 0.16737300 1 P P3 1 0.77005900 0.80785500 0.83262700 1 O O4 1 0.56473900 0.73644200 0.97130800 1 O O5 1 0.78269100 0.00700200 0.82512800 1 O O6 1 0.43526100 0.26355800 0.02869200 1 O O7 1 0.21730900 0.99299800 0.17487200 1 F F8 1 0.39066400 0.43934400 0.70947300 1 F F9 1 0.24198200 0.26301300 0.35162400 1 F F10 1 0.01637200 0.72202700 0.85910900 1 F F11 1 0.73643700 0.18340100 0.51000700 1 F F12 1 0.26356300 0.81659900 0.48999300 1 F F13 1 0.60933600 0.56065600 0.29052700 1 F F14 1 0.83309600 0.35796500 0.79370200 1 F F15 1 0.16690400 0.64203500 0.20629800 1 F F16 1 0.33429800 0.08199000 0.75449500 1 F F17 1 0.66570200 0.91801000 0.24550500 1 F F18 1 0.75801800 0.73698700 0.64837600 1 F F19 1 0.98362800 0.27797300 0.14089100 1 " 3992,mp-3992,False,0.0,-3.309832780208333,2001,"# generated using pymatgen data_PrSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99075100 _cell_length_b 3.99075100 _cell_length_c 7.02024300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrSF _chemical_formula_sum 'Pr2 S2 F2' _cell_volume 111.80504672 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.50000000 0.76969800 1 Pr Pr1 1 0.50000000 0.00000000 0.23030200 1 S S2 1 0.50000000 0.00000000 0.64745900 1 S S3 1 0.00000000 0.50000000 0.35254100 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1 " 561190,mp-561190,False,0.0,-1.6488973760668095,2001,"# generated using pymatgen data_NaAu(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61016500 _cell_length_b 4.79769700 _cell_length_c 9.41098841 _cell_angle_alpha 64.78144781 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAu(SO4)2 _chemical_formula_sum 'Na2 Au2 S4 O16' _cell_volume 351.70529406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000000 1 Na Na1 1 0.50000000 0.00000000 0.00000000 1 Au Au2 1 0.00000000 0.00000000 0.00000000 1 Au Au3 1 0.50000000 0.00000000 0.50000000 1 S S4 1 0.20711500 0.60651600 0.88680300 1 S S5 1 0.29288500 0.60651600 0.38680300 1 S S6 1 0.79288500 0.39348400 0.11319700 1 S S7 1 0.70711500 0.39348400 0.61319700 1 O O8 1 0.36023400 0.63657000 0.53301500 1 O O9 1 0.63976600 0.36343000 0.46698500 1 O O10 1 0.13976600 0.63657000 0.03301500 1 O O11 1 0.20161800 0.25223000 0.93901200 1 O O12 1 0.70161800 0.74777000 0.56098800 1 O O13 1 0.61184900 0.22631200 0.74942300 1 O O14 1 0.79838200 0.74777000 0.06098800 1 O O15 1 0.86023400 0.36343000 0.96698500 1 O O16 1 0.37188100 0.67772600 0.87377300 1 O O17 1 0.38815100 0.77368800 0.25057700 1 O O18 1 0.88815100 0.22631200 0.24942300 1 O O19 1 0.12811900 0.67772600 0.37377300 1 O O20 1 0.29838200 0.25223000 0.43901200 1 O O21 1 0.62811900 0.32227400 0.12622700 1 O O22 1 0.11184900 0.77368800 0.75057700 1 O O23 1 0.87188100 0.32227400 0.62622700 1 " 557301,mp-557301,False,0.0,-3.1908504443472228,2001,"# generated using pymatgen data_K2Ti(Si2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.93854200 _cell_length_b 7.00864000 _cell_length_c 7.75873248 _cell_angle_alpha 73.82061093 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ti(Si2O5)3 _chemical_formula_sum 'K4 Ti2 Si12 O30' _cell_volume 675.70837485 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.89114000 0.19956600 0.84917200 1 K K1 1 0.59450500 0.19036200 0.57941400 1 K K2 1 0.09450500 0.80963800 0.42058600 1 K K3 1 0.39114000 0.80043400 0.15082800 1 Ti Ti4 1 0.75064600 0.75596000 0.75102200 1 Ti Ti5 1 0.25064600 0.24404000 0.24897800 1 Si Si6 1 0.99401700 0.69353400 0.93085800 1 Si Si7 1 0.83340900 0.55129300 0.44259900 1 Si Si8 1 0.33340900 0.44870700 0.55740100 1 Si Si9 1 0.49401700 0.30646600 0.06914200 1 Si Si10 1 0.49027700 0.67096200 0.70855400 1 Si Si11 1 0.16557000 0.45438800 0.83634700 1 Si Si12 1 0.65783800 0.98671500 0.04391900 1 Si Si13 1 0.99027700 0.32903800 0.29144600 1 Si Si14 1 0.32181900 0.00785000 0.66844300 1 Si Si15 1 0.82181900 0.99215000 0.33155700 1 Si Si16 1 0.66557000 0.54561200 0.16365300 1 Si Si17 1 0.15783800 0.01328500 0.95608100 1 O O18 1 0.24029700 0.53509700 0.65948200 1 O O19 1 0.39188000 0.20716100 0.17137000 1 O O20 1 0.72154900 0.56145600 0.97546100 1 O O21 1 0.27341100 0.02583200 0.47448100 1 O O22 1 0.47186900 0.49905700 0.89811800 1 O O23 1 0.70764000 0.97677400 0.85687400 1 O O24 1 0.97186900 0.50094300 0.10188200 1 O O25 1 0.29984300 0.45087600 0.35735000 1 O O26 1 0.56865000 0.38681700 0.20776700 1 O O27 1 0.89188000 0.79283900 0.82863000 1 O O28 1 0.79984300 0.54912400 0.64265000 1 O O29 1 0.06865000 0.61318300 0.79223300 1 O O30 1 0.93703800 0.41109400 0.45181000 1 O O31 1 0.86554900 0.77440500 0.31985400 1 O O32 1 0.20764000 0.02322600 0.14312600 1 O O33 1 0.74029700 0.46490300 0.34051800 1 O O34 1 0.42430000 0.86642100 0.72211600 1 O O35 1 0.74011700 0.07370100 0.16456700 1 O O36 1 0.22154900 0.43854400 0.02453900 1 O O37 1 0.92430000 0.13357900 0.27788400 1 O O38 1 0.36554900 0.22559500 0.68014600 1 O O39 1 0.43703800 0.58890600 0.54819000 1 O O40 1 0.24011700 0.92629900 0.83543300 1 O O41 1 0.77341100 0.97416800 0.52551900 1 O O42 1 0.60843300 0.73287200 0.66702900 1 O O43 1 0.10843300 0.26712800 0.33297100 1 O O44 1 0.61702700 0.76529300 0.16304100 1 O O45 1 0.11702700 0.23470700 0.83695900 1 O O46 1 0.05727700 0.86473700 0.99760000 1 O O47 1 0.55727700 0.13526300 0.00240000 1 " 555945,mp-555945,False,0.1854045581707311,-0.586193852682927,2001,"# generated using pymatgen data_H24OsC8(NF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22289841 _cell_length_b 8.22289841 _cell_length_c 8.22289918 _cell_angle_alpha 59.50304714 _cell_angle_beta 59.50304714 _cell_angle_gamma 59.50305135 _symmetry_Int_Tables_number 1 _chemical_formula_structural H24OsC8(NF3)2 _chemical_formula_sum 'H24 Os1 C8 N2 F6' _cell_volume 388.70807324 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.28484200 0.97419300 0.25233100 1 H H1 1 0.28311700 0.25149600 0.48747800 1 H H2 1 0.50761600 0.98791700 0.23053300 1 H H3 1 0.49238400 0.01208300 0.76946700 1 H H4 1 0.97419400 0.25233100 0.28484200 1 H H5 1 0.46578000 0.30701000 0.96022800 1 H H6 1 0.25149600 0.48747800 0.28311700 1 H H7 1 0.74850400 0.51252200 0.71688300 1 H H8 1 0.69299000 0.03977200 0.53422000 1 H H9 1 0.96022800 0.46578000 0.30701000 1 H H10 1 0.02580700 0.74766900 0.71515800 1 H H11 1 0.71515800 0.02580700 0.74766900 1 H H12 1 0.98791700 0.23053300 0.50761600 1 H H13 1 0.71688300 0.74850400 0.51252200 1 H H14 1 0.23053300 0.50761600 0.98791700 1 H H15 1 0.01208300 0.76946700 0.49238400 1 H H16 1 0.48747800 0.28311700 0.25149600 1 H H17 1 0.76946700 0.49238400 0.01208300 1 H H18 1 0.30701000 0.96022800 0.46578000 1 H H19 1 0.51252200 0.71688300 0.74850400 1 H H20 1 0.53422000 0.69299000 0.03977200 1 H H21 1 0.74766900 0.71515800 0.02580700 1 H H22 1 0.03977200 0.53422000 0.69299000 1 H H23 1 0.25233100 0.28484200 0.97419300 1 Os Os24 1 0.00000000 0.00000000 0.00000000 1 C C25 1 0.97464600 0.69662200 0.65585000 1 C C26 1 0.67651100 0.67651100 0.67651100 1 C C27 1 0.69662200 0.65585000 0.97464600 1 C C28 1 0.34415000 0.02535400 0.30337800 1 C C29 1 0.02535400 0.30337800 0.34415000 1 C C30 1 0.65585000 0.97464600 0.69662200 1 C C31 1 0.30337800 0.34415000 0.02535400 1 C C32 1 0.32348900 0.32348900 0.32348900 1 N N33 1 0.24922100 0.24922100 0.24922100 1 N N34 1 0.75077900 0.75077900 0.75077900 1 F F35 1 0.19388000 0.83218900 0.14051400 1 F F36 1 0.85948600 0.80612000 0.16781100 1 F F37 1 0.16781100 0.85948600 0.80612000 1 F F38 1 0.14051400 0.19388000 0.83218900 1 F F39 1 0.83218900 0.14051400 0.19388000 1 F F40 1 0.80612000 0.16781100 0.85948600 1 " 555944,mp-555944,False,0.02793213134803807,-2.3277148049904213,2001,"# generated using pymatgen data_NaP(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46769200 _cell_length_b 6.84767700 _cell_length_c 9.15564499 _cell_angle_alpha 80.80590455 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaP(WO4)2 _chemical_formula_sum 'Na2 P2 W4 O16' _cell_volume 338.39240516 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.27501700 0.56379800 1 Na Na1 1 0.75000000 0.72498300 0.43620200 1 P P2 1 0.25000000 0.77778000 0.62339800 1 P P3 1 0.75000000 0.22222000 0.37660200 1 W W4 1 0.75000000 0.05043900 0.75313500 1 W W5 1 0.25000000 0.35983900 0.90811300 1 W W6 1 0.75000000 0.64016100 0.09188700 1 W W7 1 0.25000000 0.94956100 0.24686500 1 O O8 1 0.48521100 0.89004900 0.65125400 1 O O9 1 0.98521100 0.10995100 0.34874600 1 O O10 1 0.25000000 0.56570900 0.70929200 1 O O11 1 0.49189300 0.21849600 0.80284400 1 O O12 1 0.00810700 0.21849600 0.80284400 1 O O13 1 0.75000000 0.43429100 0.29070800 1 O O14 1 0.51478900 0.10995100 0.34874600 1 O O15 1 0.50000000 0.50000000 0.00000000 1 O O16 1 0.25000000 0.75408600 0.45613600 1 O O17 1 0.01478900 0.89004900 0.65125400 1 O O18 1 0.75000000 0.85863400 0.91921700 1 O O19 1 0.99189300 0.78150400 0.19715600 1 O O20 1 0.50810700 0.78150400 0.19715600 1 O O21 1 0.00000000 0.50000000 0.00000000 1 O O22 1 0.75000000 0.24591400 0.54386400 1 O O23 1 0.25000000 0.14136600 0.08078300 1 " 554767,mp-554767,False,0.001263686818195886,-2.679367702272728,2001,"# generated using pymatgen data_Mg2V2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53170600 _cell_length_b 6.71965200 _cell_length_c 9.61705362 _cell_angle_alpha 79.16688332 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2V2O7 _chemical_formula_sum 'Mg8 V8 O28' _cell_volume 541.52093182 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.88918400 0.69209900 0.18136300 1 Mg Mg1 1 0.38918400 0.30790100 0.31863700 1 Mg Mg2 1 0.87893700 0.85305500 0.46382600 1 Mg Mg3 1 0.11081600 0.30790100 0.81863700 1 Mg Mg4 1 0.61081600 0.69209900 0.68136300 1 Mg Mg5 1 0.12106300 0.14694500 0.53617400 1 Mg Mg6 1 0.62106300 0.85305500 0.96382600 1 Mg Mg7 1 0.37893700 0.14694500 0.03617400 1 V V8 1 0.24206400 0.64053300 0.53098700 1 V V9 1 0.74206400 0.35946700 0.96901300 1 V V10 1 0.47934700 0.19227900 0.68563100 1 V V11 1 0.25793600 0.64053300 0.03098700 1 V V12 1 0.97934700 0.80772100 0.81436900 1 V V13 1 0.52065300 0.80772100 0.31436900 1 V V14 1 0.75793600 0.35946700 0.46901300 1 V V15 1 0.02065300 0.19227900 0.18563100 1 O O16 1 0.62085100 0.14868300 0.00258300 1 O O17 1 0.14190500 0.25054600 0.31604700 1 O O18 1 0.62582900 0.32369000 0.34777000 1 O O19 1 0.92319100 0.96885700 0.24742900 1 O O20 1 0.85809500 0.74945400 0.68395300 1 O O21 1 0.13224200 0.17277700 0.03937100 1 O O22 1 0.87914900 0.14868300 0.50258300 1 O O23 1 0.57680900 0.96885700 0.74742900 1 O O24 1 0.63121900 0.57174900 0.89852800 1 O O25 1 0.12997600 0.60968000 0.87646700 1 O O26 1 0.12085100 0.85131700 0.49741700 1 O O27 1 0.64190500 0.74945400 0.18395300 1 O O28 1 0.36775800 0.17277700 0.53937100 1 O O29 1 0.87002400 0.39032000 0.12353300 1 O O30 1 0.63224200 0.82722300 0.46062900 1 O O31 1 0.37914900 0.85131700 0.99741700 1 O O32 1 0.07680900 0.03114300 0.75257100 1 O O33 1 0.37002400 0.60968000 0.37646700 1 O O34 1 0.86878100 0.57174900 0.39852800 1 O O35 1 0.12582900 0.67631000 0.15223000 1 O O36 1 0.42319100 0.03114300 0.25257100 1 O O37 1 0.37417100 0.67631000 0.65223000 1 O O38 1 0.62997600 0.39032000 0.62353300 1 O O39 1 0.13121900 0.42825100 0.60147200 1 O O40 1 0.35809500 0.25054600 0.81604700 1 O O41 1 0.86775800 0.82722300 0.96062900 1 O O42 1 0.36878100 0.42825100 0.10147200 1 O O43 1 0.87417100 0.32369000 0.84777000 1 " 1238430,mp-1238430,False,0.12149756375000109,-0.2609075620833323,2001,"# generated using pymatgen data_RbC2N3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66824226 _cell_length_b 8.66824226 _cell_length_c 14.62391335 _cell_angle_alpha 68.56943028 _cell_angle_beta 68.56943028 _cell_angle_gamma 71.98714114 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbC2N3 _chemical_formula_sum 'Rb8 C16 N24' _cell_volume 932.34164136 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.84003000 0.82850400 0.37081900 1 Rb Rb1 1 0.17149600 0.15997000 0.12918100 1 Rb Rb2 1 0.15997000 0.17149600 0.62918100 1 Rb Rb3 1 0.82850400 0.84003000 0.87081900 1 Rb Rb4 1 0.66148200 0.30081200 0.08611700 1 Rb Rb5 1 0.69918800 0.33851800 0.41388300 1 Rb Rb6 1 0.33851800 0.69918800 0.91388300 1 Rb Rb7 1 0.30081200 0.66148200 0.58611700 1 C C8 1 0.93176800 0.84208000 0.10924300 1 C C9 1 0.15792000 0.06823200 0.39075700 1 C C10 1 0.06823200 0.15792000 0.89075700 1 C C11 1 0.84208000 0.93176800 0.60924300 1 C C12 1 0.89275000 0.58368300 0.12330000 1 C C13 1 0.41631700 0.10725000 0.37670000 1 C C14 1 0.10725000 0.41631700 0.87670000 1 C C15 1 0.58368300 0.89275000 0.62330000 1 C C16 1 0.19265200 0.51284200 0.38224000 1 C C17 1 0.48715800 0.80734800 0.11776000 1 C C18 1 0.80734800 0.48715800 0.61776000 1 C C19 1 0.51284200 0.19265200 0.88224000 1 C C20 1 0.21906000 0.48297700 0.22642300 1 C C21 1 0.51702300 0.78094000 0.27357700 1 C C22 1 0.78094000 0.51702300 0.77357700 1 C C23 1 0.48297700 0.21906000 0.72642300 1 N N24 1 0.92882400 0.95359700 0.13866100 1 N N25 1 0.04640300 0.07117600 0.36133900 1 N N26 1 0.07117600 0.04640300 0.86133900 1 N N27 1 0.95359700 0.92882400 0.63866100 1 N N28 1 0.94038500 0.72715100 0.06882000 1 N N29 1 0.27284900 0.05961500 0.43118000 1 N N30 1 0.05961500 0.27284900 0.93118000 1 N N31 1 0.72715100 0.94038500 0.56882000 1 N N32 1 0.85277900 0.45064000 0.16493500 1 N N33 1 0.54936000 0.14722100 0.33506500 1 N N34 1 0.14722100 0.54936000 0.83506500 1 N N35 1 0.45064000 0.85277900 0.66493500 1 N N36 1 0.22878700 0.49939700 0.45587800 1 N N37 1 0.50060300 0.77121300 0.04412200 1 N N38 1 0.77121300 0.50060300 0.54412200 1 N N39 1 0.49939700 0.22878700 0.95587800 1 N N40 1 0.13518200 0.53867300 0.30597900 1 N N41 1 0.46132700 0.86481800 0.19402100 1 N N42 1 0.86481800 0.46132700 0.69402100 1 N N43 1 0.53867300 0.13518200 0.80597900 1 N N44 1 0.28290900 0.43812000 0.15113500 1 N N45 1 0.56188000 0.71709100 0.34886500 1 N N46 1 0.71709100 0.56188000 0.84886500 1 N N47 1 0.43812000 0.28290900 0.65113500 1 " 555052,mp-555052,False,0.0,-2.725994481862069,2001,"# generated using pymatgen data_MnSb2F12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36069358 _cell_length_b 5.65944516 _cell_length_c 9.26316720 _cell_angle_alpha 73.78358997 _cell_angle_beta 88.69702911 _cell_angle_gamma 62.22324615 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSb2F12 _chemical_formula_sum 'Mn1 Sb2 F12' _cell_volume 236.83940148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.50000000 1 Sb Sb1 1 0.77422800 0.00439400 0.24088900 1 Sb Sb2 1 0.22577200 0.99560600 0.75911100 1 F F3 1 0.94873600 0.23442900 0.20722900 1 F F4 1 0.05126400 0.76557100 0.79277100 1 F F5 1 0.02145300 0.75599300 0.13979200 1 F F6 1 0.46005400 0.77925000 0.62715700 1 F F7 1 0.53994600 0.22075000 0.37284300 1 F F8 1 0.94825300 0.23944100 0.57381300 1 F F9 1 0.05174700 0.76055900 0.42618700 1 F F10 1 0.40113300 0.23700700 0.68245200 1 F F11 1 0.59886700 0.76299300 0.31754800 1 F F12 1 0.51764700 0.77529000 0.92230600 1 F F13 1 0.48235300 0.22471000 0.07769400 1 F F14 1 0.97854700 0.24400700 0.86020800 1 " 3768,mp-3768,False,0.23935068812499694,-0.7810076678750004,2001,"# generated using pymatgen data_KN3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.60399600 _cell_length_b 6.72920900 _cell_length_c 9.42891751 _cell_angle_alpha 51.15155278 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KN3O4 _chemical_formula_sum 'K4 N12 O16' _cell_volume 474.57859447 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.15843900 0.02643800 0.32569900 1 K K1 1 0.65843900 0.97356200 0.17430100 1 K K2 1 0.84156100 0.97356200 0.67430100 1 K K3 1 0.34156100 0.02643800 0.82569900 1 N N4 1 0.65824200 0.42060600 0.63625900 1 N N5 1 0.84175800 0.42060600 0.13625900 1 N N6 1 0.34175800 0.57939400 0.36374100 1 N N7 1 0.12344300 0.35629500 0.89869100 1 N N8 1 0.62344300 0.64370500 0.60130900 1 N N9 1 0.87655700 0.64370500 0.10130900 1 N N10 1 0.37655700 0.35629500 0.39869100 1 N N11 1 0.15824200 0.57939400 0.86374100 1 N N12 1 0.03922000 0.38121900 0.76874200 1 N N13 1 0.53922000 0.61878100 0.73125800 1 N N14 1 0.46078000 0.38121900 0.26874200 1 N N15 1 0.96078000 0.61878100 0.23125800 1 O O16 1 0.46109700 0.43329700 0.83509500 1 O O17 1 0.96109700 0.56670300 0.66490500 1 O O18 1 0.03890300 0.43329700 0.33509500 1 O O19 1 0.53890300 0.56670300 0.16490500 1 O O20 1 0.45731700 0.18804400 0.27738700 1 O O21 1 0.95731700 0.81195600 0.22261300 1 O O22 1 0.54268300 0.81195600 0.72261300 1 O O23 1 0.04268300 0.18804400 0.77738700 1 O O24 1 0.65678800 0.20546600 0.79085800 1 O O25 1 0.84321200 0.20546600 0.29085800 1 O O26 1 0.34321200 0.79453400 0.20914200 1 O O27 1 0.29796700 0.54892900 0.50207600 1 O O28 1 0.79796700 0.45107100 0.99792400 1 O O29 1 0.70203300 0.45107100 0.49792400 1 O O30 1 0.20203300 0.54892900 0.00207600 1 O O31 1 0.15678800 0.79453400 0.70914200 1 " 1196756,mp-1196756,False,0.3209876475793578,-2.447116173611112,2001,"# generated using pymatgen data_NbSi4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.10252800 _cell_length_b 7.59831400 _cell_length_c 9.99946876 _cell_angle_alpha 72.01927684 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbSi4O13 _chemical_formula_sum 'Nb2 Si8 O26' _cell_volume 657.82437616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.75000000 0.08519300 0.10253300 1 Nb Nb1 1 0.25000000 0.91480700 0.89746700 1 Si Si2 1 0.75000000 0.41242700 0.58409000 1 Si Si3 1 0.25000000 0.58757300 0.41591000 1 Si Si4 1 0.75000000 0.43951400 0.25846000 1 Si Si5 1 0.25000000 0.56048600 0.74154000 1 Si Si6 1 0.99731300 0.26812300 0.81054200 1 Si Si7 1 0.49731300 0.73187700 0.18945800 1 Si Si8 1 0.00268700 0.73187700 0.18945800 1 Si Si9 1 0.50268700 0.26812300 0.81054200 1 O O10 1 0.39998000 0.77580000 0.04525300 1 O O11 1 0.89998000 0.22420000 0.95474700 1 O O12 1 0.60002000 0.22420000 0.95474700 1 O O13 1 0.10002000 0.77580000 0.04525300 1 O O14 1 0.75000000 0.25058600 0.21377000 1 O O15 1 0.25000000 0.74941400 0.78623000 1 O O16 1 0.75000000 0.99420700 0.92491600 1 O O17 1 0.25000000 0.00579300 0.07508400 1 O O18 1 0.09807200 0.08922000 0.81224700 1 O O19 1 0.59807200 0.91078000 0.18775300 1 O O20 1 0.90192800 0.91078000 0.18775300 1 O O21 1 0.40192800 0.08922000 0.81224700 1 O O22 1 0.75000000 0.64060200 0.54453300 1 O O23 1 0.25000000 0.35939800 0.45546700 1 O O24 1 0.75000000 0.38217900 0.42984400 1 O O25 1 0.25000000 0.61782100 0.57015600 1 O O26 1 0.60498200 0.31759900 0.67075100 1 O O27 1 0.10498200 0.68240100 0.32924900 1 O O28 1 0.39501800 0.68240100 0.32924900 1 O O29 1 0.89501800 0.31759900 0.67075100 1 O O30 1 0.39753100 0.44417800 0.80488900 1 O O31 1 0.89753100 0.55582200 0.19511100 1 O O32 1 0.60246900 0.55582200 0.19511100 1 O O33 1 0.10246900 0.44417800 0.80488900 1 O O34 1 0.50000000 0.00000000 0.50000000 1 O O35 1 0.00000000 0.00000000 0.50000000 1 " 558585,mp-558585,False,0.024955930740738985,-1.4803820695370373,2001,"# generated using pymatgen data_Hg3PClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50610800 _cell_length_b 8.50610800 _cell_length_c 8.50610800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3PClO4 _chemical_formula_sum 'Hg12 P4 Cl4 O16' _cell_volume 615.44986057 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.35565300 0.95733100 0.11303800 1 Hg Hg1 1 0.38696200 0.64434700 0.45733100 1 Hg Hg2 1 0.88696200 0.85565300 0.54266900 1 Hg Hg3 1 0.61303800 0.14434700 0.04266900 1 Hg Hg4 1 0.64434700 0.45733100 0.38696200 1 Hg Hg5 1 0.45733100 0.38696200 0.64434700 1 Hg Hg6 1 0.95733100 0.11303800 0.35565300 1 Hg Hg7 1 0.04266900 0.61303800 0.14434700 1 Hg Hg8 1 0.54266900 0.88696200 0.85565300 1 Hg Hg9 1 0.85565300 0.54266900 0.88696200 1 Hg Hg10 1 0.14434700 0.04266900 0.61303800 1 Hg Hg11 1 0.11303800 0.35565300 0.95733100 1 P P12 1 0.51593700 0.01593700 0.48406300 1 P P13 1 0.98406300 0.98406300 0.98406300 1 P P14 1 0.01593700 0.48406300 0.51593700 1 P P15 1 0.48406300 0.51593700 0.01593700 1 Cl Cl16 1 0.23526000 0.23526000 0.23526000 1 Cl Cl17 1 0.73526000 0.26474000 0.76474000 1 Cl Cl18 1 0.26474000 0.76474000 0.73526000 1 Cl Cl19 1 0.76474000 0.73526000 0.26474000 1 O O20 1 0.40727700 0.90266400 0.38379300 1 O O21 1 0.40266400 0.11620700 0.59272300 1 O O22 1 0.59272300 0.40266400 0.11620700 1 O O23 1 0.38033800 0.61966200 0.11966200 1 O O24 1 0.88033800 0.88033800 0.88033800 1 O O25 1 0.61620700 0.90727700 0.59733600 1 O O26 1 0.88379300 0.09272300 0.09733600 1 O O27 1 0.09733600 0.88379300 0.09272300 1 O O28 1 0.90266400 0.38379300 0.40727700 1 O O29 1 0.11966200 0.38033800 0.61966200 1 O O30 1 0.61966200 0.11966200 0.38033800 1 O O31 1 0.90727700 0.59733600 0.61620700 1 O O32 1 0.09272300 0.09733600 0.88379300 1 O O33 1 0.11620700 0.59272300 0.40266400 1 O O34 1 0.59733600 0.61620700 0.90727700 1 O O35 1 0.38379300 0.40727700 0.90266400 1 " 21364,mp-21364,False,0.0,-0.8108265575000004,2001,"# generated using pymatgen data_HoCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89734600 _cell_length_b 3.89734600 _cell_length_c 9.81816900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoCuAs2 _chemical_formula_sum 'Ho2 Cu2 As4' _cell_volume 149.13117177 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.76324800 1 Ho Ho1 1 0.50000000 0.00000000 0.23675200 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.50000000 0.50000000 0.00000000 1 As As5 1 0.00000000 0.00000000 0.00000000 1 As As6 1 0.50000000 0.00000000 0.66225600 1 As As7 1 0.00000000 0.50000000 0.33774400 1 " 1071459,mp-1071459,False,0.0,-0.881411491666667,2001,"# generated using pymatgen data_GdZrSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.93712160 _cell_length_b 8.93712160 _cell_length_c 8.93712160 _cell_angle_alpha 152.06340408 _cell_angle_beta 152.06340408 _cell_angle_gamma 39.92071864 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdZrSb _chemical_formula_sum 'Gd2 Zr2 Sb2' _cell_volume 156.37544998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.67586000 0.67586000 0.00000000 1 Gd Gd1 1 0.32414000 0.32414000 0.00000000 1 Zr Zr2 1 0.00000000 0.50000000 0.50000000 1 Zr Zr3 1 0.50000000 0.00000000 0.50000000 1 Sb Sb4 1 0.86924900 0.86924900 0.00000000 1 Sb Sb5 1 0.13075100 0.13075100 0.00000000 1 " 6080,mp-6080,False,0.07144205615740251,-1.9365280589583331,2001,"# generated using pymatgen data_BaNd2CoS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75493613 _cell_length_b 8.75493613 _cell_length_c 8.75493613 _cell_angle_alpha 126.52591439 _cell_angle_beta 126.52591439 _cell_angle_gamma 79.02547010 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNd2CoS5 _chemical_formula_sum 'Ba2 Nd4 Co2 S10' _cell_volume 419.15109385 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Nd Nd2 1 0.33696000 0.16304000 0.50000000 1 Nd Nd3 1 0.16304000 0.66304000 0.82607900 1 Nd Nd4 1 0.83696000 0.33696000 0.17392100 1 Nd Nd5 1 0.66304000 0.83696000 0.50000000 1 Co Co6 1 0.75000000 0.25000000 0.50000000 1 Co Co7 1 0.25000000 0.75000000 0.50000000 1 S S8 1 0.49000800 0.99000800 0.20913600 1 S S9 1 0.21912800 0.71912800 0.20913600 1 S S10 1 0.50999200 0.00999200 0.79086400 1 S S11 1 0.00999200 0.21912800 0.50000000 1 S S12 1 0.71912800 0.50999200 0.50000000 1 S S13 1 0.99000800 0.78087200 0.50000000 1 S S14 1 0.28087200 0.49000800 0.50000000 1 S S15 1 0.78087200 0.28087200 0.79086400 1 S S16 1 0.50000000 0.50000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.00000000 1 " 6076,mp-6076,False,0.0,-3.3791696084722225,2001,"# generated using pymatgen data_Ca4LaB3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.09432800 _cell_length_b 9.09432800 _cell_length_c 3.65555471 _cell_angle_alpha 84.87773980 _cell_angle_beta 84.87773980 _cell_angle_gamma 126.33011516 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca4LaB3O10 _chemical_formula_sum 'Ca4 La1 B3 O10' _cell_volume 238.75836467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.90312900 0.54097300 0.67073500 1 Ca Ca1 1 0.54097300 0.90312900 0.67073500 1 Ca Ca2 1 0.23555900 0.46398600 0.33382100 1 Ca Ca3 1 0.46398600 0.23555900 0.33382100 1 La La4 1 0.99559700 0.99559700 0.00103400 1 B B5 1 0.84245800 0.23477000 0.08889000 1 B B6 1 0.23477000 0.84245800 0.08889000 1 B B7 1 0.61008300 0.61008300 0.70978500 1 O O8 1 0.75751600 0.29988100 0.27300400 1 O O9 1 0.04496700 0.74848000 0.09616200 1 O O10 1 0.29988100 0.75751600 0.27300400 1 O O11 1 0.36130400 0.02245800 0.89150700 1 O O12 1 0.02245800 0.36130400 0.89150700 1 O O13 1 0.17368600 0.17368600 0.41788800 1 O O14 1 0.59982900 0.45086100 0.75709300 1 O O15 1 0.45086100 0.59982900 0.75709300 1 O O16 1 0.78316600 0.78316600 0.61446700 1 O O17 1 0.74848000 0.04496700 0.09616200 1 " 560067,mp-560067,False,0.0,-0.548633564322917,2001,"# generated using pymatgen data_AgHgSBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.67754400 _cell_length_b 9.80469500 _cell_length_c 9.96308200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHgSBr _chemical_formula_sum 'Ag4 Hg4 S4 Br4' _cell_volume 456.92579335 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.20932800 0.41521200 1 Ag Ag1 1 0.00000000 0.79067200 0.58478800 1 Ag Ag2 1 0.00000000 0.20932800 0.08478800 1 Ag Ag3 1 0.00000000 0.79067200 0.91521200 1 Hg Hg4 1 0.50000000 0.22930000 0.75000000 1 Hg Hg5 1 0.50000000 0.77070000 0.25000000 1 Hg Hg6 1 0.50000000 0.50000000 0.00000000 1 Hg Hg7 1 0.50000000 0.50000000 0.50000000 1 S S8 1 0.50000000 0.25425200 0.99167100 1 S S9 1 0.50000000 0.74574800 0.00832900 1 S S10 1 0.50000000 0.74574800 0.49167100 1 S S11 1 0.50000000 0.25425200 0.50832900 1 Br Br12 1 0.00000000 0.01243300 0.75000000 1 Br Br13 1 0.00000000 0.53521900 0.75000000 1 Br Br14 1 0.00000000 0.46478100 0.25000000 1 Br Br15 1 0.00000000 0.98756700 0.25000000 1 " 1340229,mp-1340229,False,0.0033572943181816584,-2.868547156969697,2001,"# generated using pymatgen data_CaCrP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51342461 _cell_length_b 12.24900066 _cell_length_c 7.12481400 _cell_angle_alpha 99.78556744 _cell_angle_beta 84.57055439 _cell_angle_gamma 84.98906501 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCrP2O7 _chemical_formula_sum 'Ca4 Cr4 P8 O28' _cell_volume 554.54722967 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.84736200 0.13844600 0.28501300 1 Ca Ca1 1 0.84750000 0.63841300 0.78497800 1 Ca Ca2 1 0.15270400 0.36155400 0.21504900 1 Ca Ca3 1 0.15245900 0.86161900 0.71505200 1 Cr Cr4 1 0.66528700 0.55080100 0.31245400 1 Cr Cr5 1 0.33478700 0.94918600 0.18771500 1 Cr Cr6 1 0.66472600 0.05069000 0.81254900 1 Cr Cr7 1 0.33465100 0.44909100 0.68778000 1 P P8 1 0.15958500 0.11641300 0.85700500 1 P P9 1 0.15993800 0.61640500 0.35701900 1 P P10 1 0.84046300 0.38360000 0.64299100 1 P P11 1 0.84027400 0.88361400 0.14295700 1 P P12 1 0.63573500 0.31803200 0.99421300 1 P P13 1 0.63567900 0.81801600 0.49420900 1 P P14 1 0.36427500 0.18195700 0.50581300 1 P P15 1 0.36425200 0.68197600 0.00561000 1 O O16 1 0.77748200 0.30244300 0.78772100 1 O O17 1 0.77748300 0.80245800 0.28773500 1 O O18 1 0.22245400 0.19758700 0.71225500 1 O O19 1 0.22263100 0.69761000 0.21223000 1 O O20 1 0.98749600 0.04800000 0.77969000 1 O O21 1 0.98801500 0.54796400 0.27969400 1 O O22 1 0.01245600 0.45200900 0.72042000 1 O O23 1 0.01224600 0.95205100 0.22030800 1 O O24 1 0.58221400 0.13387700 0.53022800 1 O O25 1 0.58224500 0.63395500 0.03010800 1 O O26 1 0.41774500 0.36615700 0.96977100 1 O O27 1 0.41759400 0.86610200 0.46979800 1 O O28 1 0.35608600 0.30319000 0.46916800 1 O O29 1 0.35607100 0.80325400 0.96917200 1 O O30 1 0.64385300 0.19677300 0.03082300 1 O O31 1 0.64409300 0.69677000 0.53075100 1 O O32 1 0.91159500 0.30812100 0.45197500 1 O O33 1 0.91150000 0.80812100 0.95197000 1 O O34 1 0.08841400 0.19189900 0.04795700 1 O O35 1 0.08857300 0.69190200 0.54800100 1 O O36 1 0.65246700 0.46937300 0.64063300 1 O O37 1 0.65225800 0.96937200 0.14055500 1 O O38 1 0.34751800 0.03063400 0.85940300 1 O O39 1 0.34795800 0.53066800 0.35939300 1 O O40 1 0.25515300 0.10685900 0.36125000 1 O O41 1 0.25523700 0.60676800 0.86120500 1 O O42 1 0.74484400 0.39315000 0.13867400 1 O O43 1 0.74464200 0.89311900 0.63870300 1 " 3747,mp-3747,False,0.0,-0.7626407166666667,2001,"# generated using pymatgen data_Ti3AlC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.08137473 _cell_length_b 3.08137473 _cell_length_c 18.67882300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001557 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3AlC2 _chemical_formula_sum 'Ti6 Al2 C4' _cell_volume 153.59217919 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.66666700 0.33333300 0.37324600 1 Ti Ti1 1 0.33333300 0.66666700 0.87324600 1 Ti Ti2 1 0.33333300 0.66666700 0.62675400 1 Ti Ti3 1 0.66666700 0.33333300 0.12675400 1 Ti Ti4 1 0.00000000 0.00000000 0.50000000 1 Ti Ti5 1 0.00000000 0.00000000 0.00000000 1 Al Al6 1 0.00000000 0.00000000 0.75000000 1 Al Al7 1 0.00000000 0.00000000 0.25000000 1 C C8 1 0.33333300 0.66666700 0.43073200 1 C C9 1 0.66666700 0.33333300 0.93073200 1 C C10 1 0.33333300 0.66666700 0.06926800 1 C C11 1 0.66666700 0.33333300 0.56926800 1 " 555064,mp-555064,False,0.07145866999999662,-1.567302188571428,2001,"# generated using pymatgen data_Cd(CO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41188400 _cell_length_b 5.90610300 _cell_length_c 6.57855035 _cell_angle_alpha 57.14920132 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd(CO2)2 _chemical_formula_sum 'Cd2 C4 O8' _cell_volume 176.64585136 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Cd Cd1 1 0.50000000 0.00000000 0.50000000 1 C C2 1 0.88235100 0.45574600 0.08216600 1 C C3 1 0.11764900 0.54425400 0.91783400 1 C C4 1 0.61764900 0.45574600 0.58216600 1 C C5 1 0.38235100 0.54425400 0.41783400 1 O O6 1 0.27866300 0.37444600 0.38621300 1 O O7 1 0.69275900 0.21391100 0.67516500 1 O O8 1 0.30724100 0.78608900 0.32483500 1 O O9 1 0.80724100 0.21391100 0.17516500 1 O O10 1 0.72133700 0.62555400 0.61378700 1 O O11 1 0.77866300 0.62555400 0.11378700 1 O O12 1 0.19275900 0.78608900 0.82483500 1 O O13 1 0.22133700 0.37444600 0.88621300 1 " 559951,mp-559951,False,0.010605159999986569,-2.8288088026190485,2001,"# generated using pymatgen data_SrTa2Bi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.05977023 _cell_length_b 13.05977023 _cell_length_c 5.59382400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 155.16939102 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTa2Bi2O9 _chemical_formula_sum 'Sr2 Ta4 Bi4 O18' _cell_volume 400.64893564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.01913500 0.01913500 0.00000000 1 Sr Sr1 1 0.51913500 0.51913500 0.50000000 1 Ta Ta2 1 0.93206500 0.09872700 0.50294100 1 Ta Ta3 1 0.09872700 0.93206500 0.49705900 1 Ta Ta4 1 0.43206500 0.59872700 0.99705900 1 Ta Ta5 1 0.59872700 0.43206500 0.00294100 1 Bi Bi6 1 0.71885000 0.11967700 0.97835100 1 Bi Bi7 1 0.11967700 0.71885000 0.02164900 1 Bi Bi8 1 0.61967700 0.21885000 0.47835100 1 Bi Bi9 1 0.21885000 0.61967700 0.52164900 1 O O10 1 0.19709600 0.88215700 0.46416500 1 O O11 1 0.96300300 0.46087300 0.26063500 1 O O12 1 0.46087300 0.96300300 0.73936500 1 O O13 1 0.69709600 0.38215700 0.03583500 1 O O14 1 0.52561200 0.52561200 0.00000000 1 O O15 1 0.02561200 0.02561200 0.50000000 1 O O16 1 0.67564900 0.83132200 0.26831300 1 O O17 1 0.83132200 0.67564900 0.73168700 1 O O18 1 0.21802300 0.36451200 0.73151900 1 O O19 1 0.96087300 0.46300300 0.76063500 1 O O20 1 0.71802300 0.86451200 0.76848100 1 O O21 1 0.33132200 0.17564900 0.76831300 1 O O22 1 0.86451200 0.71802300 0.23151900 1 O O23 1 0.17564900 0.33132200 0.23168700 1 O O24 1 0.38215700 0.69709600 0.96416500 1 O O25 1 0.36451200 0.21802300 0.26848100 1 O O26 1 0.88215700 0.19709600 0.53583500 1 O O27 1 0.46300300 0.96087300 0.23936500 1 " 1201578,mp-1201578,False,0.23715062681817844,-1.8531481783948864,2001,"# generated using pymatgen data_RbUSeO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33353500 _cell_length_b 8.71729200 _cell_length_c 11.94390647 _cell_angle_alpha 70.64187895 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbUSeO8 _chemical_formula_sum 'Rb4 U4 Se4 O32' _cell_volume 818.62147407 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.95839900 0.06317000 0.20191000 1 Rb Rb1 1 0.45839900 0.93683000 0.29809000 1 Rb Rb2 1 0.04160100 0.93683000 0.79809000 1 Rb Rb3 1 0.54160100 0.06317000 0.70191000 1 U U4 1 0.09068400 0.56984600 0.20650400 1 U U5 1 0.59068400 0.43015400 0.29349600 1 U U6 1 0.90931600 0.43015400 0.79349600 1 U U7 1 0.40931600 0.56984600 0.70650400 1 Se Se8 1 0.23209600 0.20058000 0.46082500 1 Se Se9 1 0.73209600 0.79942000 0.03917500 1 Se Se10 1 0.76790400 0.79942000 0.53917500 1 Se Se11 1 0.26790400 0.20058000 0.96082500 1 O O12 1 0.02150600 0.41480500 0.14623600 1 O O13 1 0.52150600 0.58519500 0.35376400 1 O O14 1 0.97849400 0.58519500 0.85376400 1 O O15 1 0.47849400 0.41480500 0.64623600 1 O O16 1 0.17219900 0.74012700 0.24806900 1 O O17 1 0.67219900 0.25987300 0.25193100 1 O O18 1 0.82780100 0.25987300 0.75193100 1 O O19 1 0.32780100 0.74012700 0.74806900 1 O O20 1 0.84888600 0.53331400 0.29607000 1 O O21 1 0.34888600 0.46668600 0.20393000 1 O O22 1 0.15111400 0.46668600 0.70393000 1 O O23 1 0.65111400 0.53331400 0.79607000 1 O O24 1 0.93291800 0.77263800 0.07086700 1 O O25 1 0.43291800 0.22736200 0.42913300 1 O O26 1 0.06708200 0.22736200 0.92913300 1 O O27 1 0.56708200 0.77263800 0.57086700 1 O O28 1 0.14512500 0.38468600 0.39163900 1 O O29 1 0.64512500 0.61531400 0.10836100 1 O O30 1 0.85487500 0.61531400 0.60836100 1 O O31 1 0.35487500 0.38468600 0.89163900 1 O O32 1 0.27470900 0.67800800 0.05965800 1 O O33 1 0.77470900 0.32199200 0.44034200 1 O O34 1 0.72529100 0.32199200 0.94034200 1 O O35 1 0.22529100 0.67800800 0.55965800 1 O O36 1 0.21024100 0.15471600 0.60497600 1 O O37 1 0.71024100 0.84528400 0.89502400 1 O O38 1 0.78975900 0.84528400 0.39502400 1 O O39 1 0.28975900 0.15471600 0.10497600 1 O O40 1 0.16716300 0.06322500 0.40434100 1 O O41 1 0.66716300 0.93677500 0.09565900 1 O O42 1 0.83283700 0.93677500 0.59565900 1 O O43 1 0.33283700 0.06322500 0.90434100 1 " 1196887,mp-1196887,False,0.0,-1.401037540876736,2001,"# generated using pymatgen data_Ba4SiSb2Se11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.86976451 _cell_length_b 13.86976451 _cell_length_c 8.92694700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 139.68236033 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4SiSb2Se11 _chemical_formula_sum 'Ba8 Si2 Sb4 Se22' _cell_volume 1111.12237117 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.96252200 0.54258700 0.99923100 1 Ba Ba1 1 0.45741300 0.03747800 0.99923100 1 Ba Ba2 1 0.03747800 0.45741300 0.49923100 1 Ba Ba3 1 0.54258700 0.96252200 0.49923100 1 Ba Ba4 1 0.78665000 0.70653300 0.23918000 1 Ba Ba5 1 0.29346700 0.21335000 0.23918000 1 Ba Ba6 1 0.21335000 0.29346700 0.73918000 1 Ba Ba7 1 0.70653300 0.78665000 0.73918000 1 Si Si8 1 0.92049400 0.07950600 0.40724800 1 Si Si9 1 0.07950600 0.92049400 0.90724800 1 Sb Sb10 1 0.35106100 0.64893900 0.06883700 1 Sb Sb11 1 0.64893900 0.35106100 0.56883700 1 Sb Sb12 1 0.85575700 0.14424300 0.06965000 1 Sb Sb13 1 0.14424300 0.85575700 0.56965000 1 Se Se14 1 0.61699300 0.38300700 0.09507200 1 Se Se15 1 0.38300700 0.61699300 0.59507200 1 Se Se16 1 0.55554900 0.44445100 0.89327600 1 Se Se17 1 0.44445100 0.55554900 0.39327600 1 Se Se18 1 0.52700400 0.47299600 0.52222000 1 Se Se19 1 0.47299600 0.52700400 0.02222000 1 Se Se20 1 0.73346300 0.26653700 0.72597700 1 Se Se21 1 0.26653700 0.73346300 0.22597700 1 Se Se22 1 0.88113100 0.55209200 0.39492600 1 Se Se23 1 0.44790800 0.11886900 0.39492600 1 Se Se24 1 0.11886900 0.44790800 0.89492600 1 Se Se25 1 0.55209200 0.88113100 0.89492600 1 Se Se26 1 0.76882700 0.23117300 0.20779000 1 Se Se27 1 0.23117300 0.76882700 0.70779000 1 Se Se28 1 0.90936000 0.71060400 0.75975100 1 Se Se29 1 0.28939600 0.09064000 0.75975100 1 Se Se30 1 0.09064000 0.28939600 0.25975100 1 Se Se31 1 0.71060400 0.90936000 0.25975100 1 Se Se32 1 0.87519900 0.12480100 0.62525700 1 Se Se33 1 0.12480100 0.87519900 0.12525700 1 Se Se34 1 0.00476100 0.99523900 0.48209600 1 Se Se35 1 0.99523900 0.00476100 0.98209600 1 " 561454,mp-561454,False,0.0,-1.6788964261875001,2001,"# generated using pymatgen data_KAu(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83856343 _cell_length_b 6.83856343 _cell_length_c 9.65347921 _cell_angle_alpha 66.74067032 _cell_angle_beta 66.74067032 _cell_angle_gamma 67.17088750 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAu(SO4)2 _chemical_formula_sum 'K2 Au2 S4 O16' _cell_volume 366.37160186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.98112700 0.01887300 0.25000000 1 K K1 1 0.01887300 0.98112700 0.75000000 1 Au Au2 1 0.50000000 0.50000000 0.50000000 1 Au Au3 1 0.50000000 0.50000000 0.00000000 1 S S4 1 0.67892900 0.71515400 0.14088800 1 S S5 1 0.28484600 0.32107100 0.35911200 1 S S6 1 0.71515400 0.67892900 0.64088800 1 S S7 1 0.32107100 0.28484600 0.85911200 1 O O8 1 0.15590100 0.54887900 0.31933200 1 O O9 1 0.49309200 0.27735200 0.21697300 1 O O10 1 0.84949000 0.82686700 0.08534200 1 O O11 1 0.38967600 0.26733700 0.49140000 1 O O12 1 0.15051000 0.17313300 0.91465800 1 O O13 1 0.17313300 0.15051000 0.41465800 1 O O14 1 0.50690800 0.72264800 0.78302700 1 O O15 1 0.26733700 0.38967600 0.99140000 1 O O16 1 0.27735200 0.49309200 0.71697300 1 O O17 1 0.73266300 0.61032400 0.00860000 1 O O18 1 0.72264800 0.50690800 0.28302700 1 O O19 1 0.84409900 0.45112100 0.68066800 1 O O20 1 0.54887900 0.15590100 0.81933200 1 O O21 1 0.45112100 0.84409900 0.18066800 1 O O22 1 0.82686700 0.84949000 0.58534200 1 O O23 1 0.61032400 0.73266300 0.50860000 1 " 1196947,mp-1196947,False,0.2826472707115375,-0.5687918421634612,2001,"# generated using pymatgen data_H12C5S2N2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25508100 _cell_length_b 7.55774304 _cell_length_c 13.33458711 _cell_angle_alpha 78.19050197 _cell_angle_beta 89.90746881 _cell_angle_gamma 86.20605623 _symmetry_Int_Tables_number 1 _chemical_formula_structural H12C5S2N2O5 _chemical_formula_sum 'H24 C10 S4 N4 O10' _cell_volume 615.64200948 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.41974900 0.71217900 0.75094400 1 H H1 1 0.58025100 0.28782100 0.24905600 1 H H2 1 0.53503200 0.68270900 0.87811400 1 H H3 1 0.46496800 0.31729100 0.12188600 1 H H4 1 0.55883200 0.89290200 0.78827800 1 H H5 1 0.44116800 0.10709800 0.21172200 1 H H6 1 0.20035800 0.23894000 0.84596800 1 H H7 1 0.79964200 0.76106000 0.15403200 1 H H8 1 0.15791600 0.41687900 0.91832600 1 H H9 1 0.84208400 0.58312100 0.08167400 1 H H10 1 0.13311000 0.18396700 0.98041900 1 H H11 1 0.86689000 0.81603300 0.01958100 1 H H12 1 0.71317400 0.27167600 0.47120800 1 H H13 1 0.28682600 0.72832400 0.52879200 1 H H14 1 0.65032000 0.07829900 0.56550300 1 H H15 1 0.34968000 0.92170100 0.43449700 1 H H16 1 0.47769000 0.28201700 0.54727400 1 H H17 1 0.52231000 0.71798300 0.45272600 1 H H18 1 0.03816200 0.11063800 0.66311900 1 H H19 1 0.96183800 0.88936200 0.33688100 1 H H20 1 0.04905500 0.25989800 0.54101400 1 H H21 1 0.95094500 0.74010200 0.45898600 1 H H22 1 0.08584100 0.34521700 0.65474600 1 H H23 1 0.91415900 0.65478300 0.34525400 1 C C24 1 0.54983900 0.74584900 0.79712000 1 C C25 1 0.45016100 0.25415100 0.20288000 1 C C26 1 0.11234800 0.28422100 0.90817900 1 C C27 1 0.88765200 0.71577900 0.09182100 1 C C28 1 0.66455700 0.37860600 0.68857100 1 C C29 1 0.33544300 0.62139400 0.31142900 1 C C30 1 0.64371400 0.22721600 0.54703900 1 C C31 1 0.35628600 0.77278400 0.45296100 1 C C32 1 0.99965800 0.25031800 0.62092800 1 C C33 1 0.00034200 0.74968200 0.37907200 1 S S34 1 0.79926600 0.66990700 0.75148200 1 S S35 1 0.20073400 0.33009300 0.24851800 1 S S36 1 0.83367700 0.29773100 0.88168400 1 S S37 1 0.16632300 0.70226900 0.11831600 1 N N38 1 0.80392500 0.43986800 0.76267800 1 N N39 1 0.19607500 0.56013200 0.23732200 1 N N40 1 0.76930000 0.29439700 0.62174500 1 N N41 1 0.23070000 0.70560300 0.37825500 1 O O42 1 0.80599500 0.73964500 0.64218400 1 O O43 1 0.19400500 0.26035500 0.35781600 1 O O44 1 0.96944200 0.69891100 0.81764300 1 O O45 1 0.03055800 0.30108900 0.18235700 1 O O46 1 0.77317800 0.12510600 0.86421700 1 O O47 1 0.22682200 0.87489400 0.13578300 1 O O48 1 0.72127500 0.38168300 0.95604200 1 O O49 1 0.27872500 0.61831700 0.04395800 1 O O50 1 0.46851000 0.41139800 0.69006200 1 O O51 1 0.53149000 0.58860200 0.30993800 1 " 3799,mp-3799,False,0.0,-3.294753395208333,2001,"# generated using pymatgen data_GdSF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84935200 _cell_length_b 3.84935200 _cell_length_c 6.91948800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdSF _chemical_formula_sum 'Gd2 S2 F2' _cell_volume 102.52958831 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.50000000 0.76951400 1 Gd Gd1 1 0.50000000 0.00000000 0.23048600 1 S S2 1 0.50000000 0.00000000 0.64421700 1 S S3 1 0.00000000 0.50000000 0.35578300 1 F F4 1 0.50000000 0.50000000 0.00000000 1 F F5 1 0.00000000 0.00000000 0.00000000 1 " 20880,mp-20880,False,0.0,-0.457090140555555,2001,"# generated using pymatgen data_NdAgPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91098049 _cell_length_b 4.91098049 _cell_length_c 7.74074800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000656 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdAgPb _chemical_formula_sum 'Nd2 Ag2 Pb2' _cell_volume 161.67763558 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.01104200 1 Nd Nd1 1 0.00000000 0.00000000 0.51104200 1 Ag Ag2 1 0.66666700 0.33333300 0.32148600 1 Ag Ag3 1 0.33333300 0.66666700 0.82148600 1 Pb Pb4 1 0.33333300 0.66666700 0.23097200 1 Pb Pb5 1 0.66666700 0.33333300 0.73097200 1 " 554121,mp-554121,False,0.0,-3.827939176936782,2001,"# generated using pymatgen data_NaHf2VF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75785232 _cell_length_b 5.75785232 _cell_length_c 7.81745326 _cell_angle_alpha 69.49821670 _cell_angle_beta 69.49821670 _cell_angle_gamma 73.13075789 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHf2VF11 _chemical_formula_sum 'Na1 Hf2 V1 F11' _cell_volume 223.19596033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Hf Hf1 1 0.49631700 0.49631700 0.23422700 1 Hf Hf2 1 0.50368300 0.50368300 0.76577300 1 V V3 1 0.00000000 0.00000000 0.50000000 1 F F4 1 0.19829200 0.77652000 0.30671400 1 F F5 1 0.22348000 0.80170800 0.69328600 1 F F6 1 0.80170800 0.22348000 0.69328600 1 F F7 1 0.77652000 0.19829200 0.30671400 1 F F8 1 0.50000000 0.50000000 0.50000000 1 F F9 1 0.66758200 0.33241800 0.00000000 1 F F10 1 0.33241800 0.66758200 0.00000000 1 F F11 1 0.74583000 0.74583000 0.64853100 1 F F12 1 0.25417000 0.25417000 0.35146900 1 F F13 1 0.73131400 0.73131400 0.11170400 1 F F14 1 0.26868600 0.26868600 0.88829600 1 " 558446,mp-558446,False,0.0010655050000001332,-0.42969692119791647,2001,"# generated using pymatgen data_AgHgSI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68547400 _cell_length_b 10.16108300 _cell_length_c 10.37088400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHgSI _chemical_formula_sum 'Ag4 Hg4 S4 I4' _cell_volume 493.75250025 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.20826600 0.42792300 1 Ag Ag1 1 0.00000000 0.79173400 0.92792300 1 Ag Ag2 1 0.00000000 0.79173400 0.57207700 1 Ag Ag3 1 0.00000000 0.20826600 0.07207700 1 Hg Hg4 1 0.50000000 0.23698000 0.75000000 1 Hg Hg5 1 0.50000000 0.50000000 0.00000000 1 Hg Hg6 1 0.50000000 0.76302000 0.25000000 1 Hg Hg7 1 0.50000000 0.50000000 0.50000000 1 S S8 1 0.50000000 0.26132100 0.51669300 1 S S9 1 0.50000000 0.73867900 0.48330700 1 S S10 1 0.50000000 0.26132100 0.98330700 1 S S11 1 0.50000000 0.73867900 0.01669300 1 I I12 1 0.00000000 0.53742400 0.75000000 1 I I13 1 0.00000000 0.99537500 0.25000000 1 I I14 1 0.00000000 0.46257600 0.25000000 1 I I15 1 0.00000000 0.00462500 0.75000000 1 " 1079818,mp-1079818,False,0.14069140749999942,-0.24722876625000012,2001,"# generated using pymatgen data_CrTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12328100 _cell_length_b 6.27327000 _cell_length_c 7.17848800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrTe _chemical_formula_sum 'Cr4 Te4' _cell_volume 185.68203681 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.75000000 0.49695200 0.25472900 1 Cr Cr1 1 0.75000000 0.99695200 0.24527100 1 Cr Cr2 1 0.25000000 0.50304800 0.74527100 1 Cr Cr3 1 0.25000000 0.00304800 0.75472900 1 Te Te4 1 0.75000000 0.25387600 0.91677200 1 Te Te5 1 0.75000000 0.75387600 0.58322800 1 Te Te6 1 0.25000000 0.74612400 0.08322800 1 Te Te7 1 0.25000000 0.24612400 0.41677200 1 " 555910,mp-555910,False,0.04110576117674736,-2.8242714312681163,2001,"# generated using pymatgen data_Li2Yb5B3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52269400 _cell_length_b 10.53635300 _cell_length_c 15.91847393 _cell_angle_alpha 71.90738259 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Yb5B3O13 _chemical_formula_sum 'Li4 Yb10 B6 O26' _cell_volume 561.62218914 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.75281500 0.75381700 1 Li Li1 1 0.25000000 0.38976100 0.05010100 1 Li Li2 1 0.75000000 0.61023900 0.94989900 1 Li Li3 1 0.75000000 0.24718500 0.24618300 1 Yb Yb4 1 0.75000000 0.80960600 0.20536900 1 Yb Yb5 1 0.25000000 0.84080700 0.99580500 1 Yb Yb6 1 0.75000000 0.02928200 0.61937600 1 Yb Yb7 1 0.25000000 0.47252800 0.30070100 1 Yb Yb8 1 0.75000000 0.66063000 0.44185400 1 Yb Yb9 1 0.75000000 0.15919300 0.00419500 1 Yb Yb10 1 0.25000000 0.33937000 0.55814600 1 Yb Yb11 1 0.25000000 0.19039400 0.79463100 1 Yb Yb12 1 0.25000000 0.97071800 0.38062400 1 Yb Yb13 1 0.75000000 0.52747200 0.69929900 1 B B14 1 0.25000000 0.58201500 0.11376400 1 B B15 1 0.75000000 0.90328900 0.81954600 1 B B16 1 0.75000000 0.41798500 0.88623600 1 B B17 1 0.25000000 0.78515400 0.57603500 1 B B18 1 0.25000000 0.09671100 0.18045400 1 B B19 1 0.75000000 0.21484600 0.42396500 1 O O20 1 0.25000000 0.14689100 0.24997400 1 O O21 1 0.75000000 0.08480500 0.42284200 1 O O22 1 0.25000000 0.68696900 0.15098700 1 O O23 1 0.25000000 0.39578800 0.68609800 1 O O24 1 0.25000000 0.95906400 0.19642300 1 O O25 1 0.75000000 0.86211400 0.33777800 1 O O26 1 0.75000000 0.54994600 0.83651400 1 O O27 1 0.75000000 0.31772100 0.34550200 1 O O28 1 0.25000000 0.06807500 0.94747100 1 O O29 1 0.25000000 0.45005400 0.16348600 1 O O30 1 0.75000000 0.31303100 0.84901300 1 O O31 1 0.75000000 0.85310900 0.75002600 1 O O32 1 0.25000000 0.17984200 0.09492000 1 O O33 1 0.75000000 0.04093600 0.80357700 1 O O34 1 0.25000000 0.52254100 0.42996800 1 O O35 1 0.25000000 0.76159600 0.49557700 1 O O36 1 0.75000000 0.47745900 0.57003200 1 O O37 1 0.25000000 0.68227900 0.65449800 1 O O38 1 0.25000000 0.60995600 0.02226900 1 O O39 1 0.25000000 0.91519500 0.57715800 1 O O40 1 0.75000000 0.39004400 0.97773100 1 O O41 1 0.75000000 0.93192500 0.05252900 1 O O42 1 0.75000000 0.60421200 0.31390200 1 O O43 1 0.75000000 0.23840400 0.50442300 1 O O44 1 0.25000000 0.13788600 0.66222200 1 O O45 1 0.75000000 0.82015800 0.90508000 1 " 20054,mp-20054,False,0.0,-0.8783103587499994,2001,"# generated using pymatgen data_TbGe2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59131204 _cell_length_b 9.59131204 _cell_length_c 9.59131204 _cell_angle_alpha 153.74840879 _cell_angle_beta 125.52132110 _cell_angle_gamma 61.45385918 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGe2Pt _chemical_formula_sum 'Tb4 Ge8 Pt4' _cell_volume 315.34300779 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.70177300 0.70177300 0.00000000 1 Tb Tb1 1 0.26148300 0.50000000 0.76148300 1 Tb Tb2 1 0.29822700 0.29822700 0.00000000 1 Tb Tb3 1 0.73851700 0.50000000 0.23851700 1 Ge Ge4 1 0.04977500 0.69972900 0.35004600 1 Ge Ge5 1 0.95022500 0.30027100 0.64995400 1 Ge Ge6 1 0.65031700 0.30027100 0.35004600 1 Ge Ge7 1 0.34968300 0.69972900 0.64995400 1 Ge Ge8 1 0.57407000 0.07407000 0.50000000 1 Ge Ge9 1 0.92636200 0.92636200 0.00000000 1 Ge Ge10 1 0.07363800 0.07363800 0.00000000 1 Ge Ge11 1 0.42593000 0.92593000 0.50000000 1 Pt Pt12 1 0.60243700 0.85179500 0.75064100 1 Pt Pt13 1 0.39756300 0.14820500 0.24935900 1 Pt Pt14 1 0.89884600 0.14820500 0.75064100 1 Pt Pt15 1 0.10115400 0.85179500 0.24935900 1 " 555018,mp-555018,False,0.0,-1.2990187059339082,2001,"# generated using pymatgen data_RbNa2AuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.12824300 _cell_length_b 5.66298800 _cell_length_c 10.08263500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNa2AuO2 _chemical_formula_sum 'Rb2 Na4 Au2 O4' _cell_volume 235.71376248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.00000000 1 Rb Rb1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.50000000 0.07761200 0.22985700 1 Na Na3 1 0.00000000 0.57761200 0.27014300 1 Na Na4 1 0.50000000 0.92238800 0.77014300 1 Na Na5 1 0.00000000 0.42238800 0.72985700 1 Au Au6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.50000000 0.72726200 0.34265300 1 O O9 1 0.50000000 0.27273800 0.65734700 1 O O10 1 0.00000000 0.77273800 0.84265300 1 O O11 1 0.00000000 0.22726200 0.15734700 1 " 21316,mp-21316,False,0.0,-0.8201872766666677,2001,"# generated using pymatgen data_TaSiIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81427900 _cell_length_b 6.43128100 _cell_length_c 7.32752100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaSiIr _chemical_formula_sum 'Ta4 Si4 Ir4' _cell_volume 179.74921984 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.52422600 0.82782200 1 Ta Ta1 1 0.25000000 0.97577400 0.32782200 1 Ta Ta2 1 0.75000000 0.02422600 0.67217800 1 Ta Ta3 1 0.25000000 0.47577400 0.17217800 1 Si Si4 1 0.25000000 0.23260100 0.87601900 1 Si Si5 1 0.25000000 0.73260100 0.62398100 1 Si Si6 1 0.75000000 0.76739900 0.12398100 1 Si Si7 1 0.75000000 0.26739900 0.37601900 1 Ir Ir8 1 0.25000000 0.85461400 0.93510400 1 Ir Ir9 1 0.25000000 0.35461400 0.56489600 1 Ir Ir10 1 0.75000000 0.64538600 0.43510400 1 Ir Ir11 1 0.75000000 0.14538600 0.06489600 1 " 558472,mp-558472,False,0.03922881295454239,-2.2913117868181816,2001,"# generated using pymatgen data_SrCu2(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29114812 _cell_length_b 7.29114812 _cell_length_c 7.29114812 _cell_angle_alpha 102.77008393 _cell_angle_beta 102.77008393 _cell_angle_gamma 123.91216903 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu2(BO3)2 _chemical_formula_sum 'Sr2 Cu4 B4 O12' _cell_volume 283.90174234 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.25000000 0.00000000 1 Sr Sr1 1 0.75000000 0.75000000 0.00000000 1 Cu Cu2 1 0.61711400 0.11711400 0.73422700 1 Cu Cu3 1 0.38288600 0.88288600 0.26577300 1 Cu Cu4 1 0.88288600 0.61711400 0.50000000 1 Cu Cu5 1 0.11711400 0.38288600 0.50000000 1 B B6 1 0.79833400 0.29833400 0.09666800 1 B B7 1 0.70166600 0.79833400 0.50000000 1 B B8 1 0.29833400 0.20166600 0.50000000 1 B B9 1 0.20166600 0.70166600 0.90333200 1 O O10 1 0.35087400 0.66906800 0.01994200 1 O O11 1 0.85087400 0.83093200 0.68180600 1 O O12 1 0.59514700 0.90485300 0.50000000 1 O O13 1 0.66906800 0.64912600 0.31819400 1 O O14 1 0.09514700 0.59514700 0.69029300 1 O O15 1 0.83093200 0.14912600 0.98005800 1 O O16 1 0.14912600 0.16906800 0.31819400 1 O O17 1 0.33093200 0.35087400 0.68180600 1 O O18 1 0.64912600 0.33093200 0.98005800 1 O O19 1 0.16906800 0.85087400 0.01994200 1 O O20 1 0.90485300 0.40485300 0.30970700 1 O O21 1 0.40485300 0.09514700 0.50000000 1 " 555760,mp-555760,False,0.04094194020833353,0.04094194020833283,2001,"# generated using pymatgen data_S _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44086790 _cell_length_b 8.44086790 _cell_length_c 4.40337800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999920 _symmetry_Int_Tables_number 1 _chemical_formula_structural S _chemical_formula_sum S9 _cell_volume 271.70073323 _cell_formula_units_Z 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.10011000 0.10011000 0.50000000 1 S S1 1 0.44225200 0.68882100 0.72599500 1 S S2 1 0.68882100 0.44225200 0.27400500 1 S S3 1 0.89989000 0.00000000 0.16666700 1 S S4 1 0.24656900 0.55774800 0.05932900 1 S S5 1 0.31117900 0.75343100 0.39266200 1 S S6 1 0.55774800 0.24656900 0.94067100 1 S S7 1 0.75343100 0.31117900 0.60733800 1 S S8 1 0.00000000 0.89989000 0.83333300 1 " 559431,mp-559431,False,0.0,-2.654270363916666,2001,"# generated using pymatgen data_KVPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47236300 _cell_length_b 7.75354000 _cell_length_c 8.54289400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KVPO5 _chemical_formula_sum 'K4 V4 P4 O20' _cell_volume 494.95191709 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.38288800 0.53883900 0.75910700 1 K K1 1 0.61711200 0.03883900 0.74089300 1 K K2 1 0.11711200 0.46116100 0.25910700 1 K K3 1 0.88288800 0.96116100 0.24089300 1 V V4 1 0.38298100 0.94794700 0.11809400 1 V V5 1 0.88298100 0.55205300 0.88190600 1 V V6 1 0.11701900 0.05205300 0.61809400 1 V V7 1 0.61701900 0.44794700 0.38190600 1 P P8 1 0.12316500 0.18674000 0.90372100 1 P P9 1 0.37683500 0.81326000 0.40372100 1 P P10 1 0.62316500 0.31326000 0.09627900 1 P P11 1 0.87683500 0.68674000 0.59627900 1 O O12 1 0.17752800 0.09914600 0.05954400 1 O O13 1 0.43191000 0.62663700 0.44125300 1 O O14 1 0.52839400 0.91338800 0.31512400 1 O O15 1 0.41644600 0.80650800 0.97876000 1 O O16 1 0.91644600 0.69349200 0.02124000 1 O O17 1 0.22394000 0.82476200 0.27841800 1 O O18 1 0.47160600 0.41338800 0.18487600 1 O O19 1 0.32247200 0.90085400 0.55954400 1 O O20 1 0.02839400 0.58661200 0.68487600 1 O O21 1 0.08355400 0.19349200 0.47876000 1 O O22 1 0.06809000 0.37336300 0.94125300 1 O O23 1 0.93191000 0.87336300 0.55874700 1 O O24 1 0.27606000 0.17523800 0.77841800 1 O O25 1 0.58355400 0.30650800 0.52124000 1 O O26 1 0.72394000 0.67523800 0.72158200 1 O O27 1 0.67752800 0.40085400 0.94045600 1 O O28 1 0.97160600 0.08661200 0.81512400 1 O O29 1 0.77606000 0.32476200 0.22158200 1 O O30 1 0.82247200 0.59914600 0.44045600 1 O O31 1 0.56809000 0.12663700 0.05874700 1 " 561126,mp-561126,False,0.0,-1.758932846785715,2001,"# generated using pymatgen data_Nd3Si2S8I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92661730 _cell_length_b 8.92661730 _cell_length_c 10.88263261 _cell_angle_alpha 82.68647564 _cell_angle_beta 82.68647564 _cell_angle_gamma 52.30606805 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Si2S8I _chemical_formula_sum 'Nd6 Si4 S16 I2' _cell_volume 679.25161505 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.40045200 0.59954800 0.75000000 1 Nd Nd1 1 0.67736400 0.92389000 0.68144700 1 Nd Nd2 1 0.92389000 0.67736400 0.18144700 1 Nd Nd3 1 0.07611000 0.32263600 0.81855300 1 Nd Nd4 1 0.32263600 0.07611000 0.31855300 1 Nd Nd5 1 0.59954800 0.40045200 0.25000000 1 Si Si6 1 0.69667800 0.62242200 0.47109100 1 Si Si7 1 0.37757800 0.30332200 0.02890900 1 Si Si8 1 0.62242200 0.69667800 0.97109100 1 Si Si9 1 0.30332200 0.37757800 0.52890900 1 S S10 1 0.55059100 0.74793100 0.16282700 1 S S11 1 0.71267400 0.85077600 0.41401500 1 S S12 1 0.74793100 0.55059100 0.66282700 1 S S13 1 0.89045000 0.39909600 0.35251500 1 S S14 1 0.25206900 0.44940900 0.33717300 1 S S15 1 0.41334200 0.72328100 0.45808200 1 S S16 1 0.10955000 0.60090400 0.64748500 1 S S17 1 0.85077600 0.71267500 0.91401500 1 S S18 1 0.44940900 0.25206900 0.83717300 1 S S19 1 0.14922400 0.28732600 0.08598500 1 S S20 1 0.58665800 0.27671900 0.54191800 1 S S21 1 0.72328100 0.41334200 0.95808200 1 S S22 1 0.60090400 0.10955000 0.14748500 1 S S23 1 0.39909600 0.89045000 0.85251500 1 S S24 1 0.28732600 0.14922400 0.58598500 1 S S25 1 0.27671900 0.58665800 0.04191800 1 I I26 1 0.98636600 0.01363400 0.75000000 1 I I27 1 0.01363400 0.98636600 0.25000000 1 " 5950,mp-5950,False,0.0,-1.4691105263636353,2001,"# generated using pymatgen data_Cd2Os2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28944784 _cell_length_b 7.28944784 _cell_length_c 7.28944784 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2Os2O7 _chemical_formula_sum 'Cd4 Os4 O14' _cell_volume 273.88541173 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.12500000 0.12500000 0.12500000 1 Cd Cd1 1 0.62500000 0.12500000 0.12500000 1 Cd Cd2 1 0.12500000 0.62500000 0.12500000 1 Cd Cd3 1 0.12500000 0.12500000 0.62500000 1 Os Os4 1 0.62500000 0.62500000 0.62500000 1 Os Os5 1 0.12500000 0.62500000 0.62500000 1 Os Os6 1 0.62500000 0.12500000 0.62500000 1 Os Os7 1 0.62500000 0.62500000 0.12500000 1 O O8 1 0.25000000 0.25000000 0.25000000 1 O O9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.55764000 0.94236000 0.55764000 1 O O11 1 0.30764000 0.69236000 0.30764000 1 O O12 1 0.55764000 0.55764000 0.94236000 1 O O13 1 0.94236000 0.55764000 0.55764000 1 O O14 1 0.55764000 0.94236000 0.94236000 1 O O15 1 0.94236000 0.94236000 0.55764000 1 O O16 1 0.94236000 0.55764000 0.94236000 1 O O17 1 0.69236000 0.30764000 0.30764000 1 O O18 1 0.30764000 0.69236000 0.69236000 1 O O19 1 0.69236000 0.30764000 0.69236000 1 O O20 1 0.30764000 0.30764000 0.69236000 1 O O21 1 0.69236000 0.69236000 0.30764000 1 " 558765,mp-558765,False,0.0016198438461465514,-2.1420078697435896,2001,"# generated using pymatgen data_Li2Ni(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.68855381 _cell_length_b 7.82685894 _cell_length_c 6.71255841 _cell_angle_alpha 76.99969094 _cell_angle_beta 75.91007131 _cell_angle_gamma 87.12845818 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ni(WO4)2 _chemical_formula_sum 'Li4 Ni2 W4 O16' _cell_volume 282.44191460 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.31574500 0.64543500 0.60694000 1 Li Li1 1 0.81574100 0.14543900 0.10694300 1 Li Li2 1 0.68425900 0.35456100 0.39305600 1 Li Li3 1 0.18425500 0.85456500 0.89305900 1 Ni Ni4 1 0.25000000 0.24999900 0.75000300 1 Ni Ni5 1 0.74999800 0.75000000 0.25000300 1 W W6 1 0.72868800 0.53946100 0.79680300 1 W W7 1 0.77131200 0.96053900 0.70319600 1 W W8 1 0.22867500 0.03946400 0.29678900 1 W W9 1 0.27132400 0.46053600 0.20321100 1 O O10 1 0.59548800 0.15821600 0.65045700 1 O O11 1 0.09547900 0.65821700 0.15046300 1 O O12 1 0.40452000 0.84178400 0.34953600 1 O O13 1 0.90451300 0.34178400 0.84954200 1 O O14 1 0.71925500 0.55619100 0.51975200 1 O O15 1 0.21923700 0.05615900 0.01973200 1 O O16 1 0.28076400 0.44384100 0.48026800 1 O O17 1 0.78074600 0.94381000 0.98024700 1 O O18 1 0.88801300 0.94035500 0.39031300 1 O O19 1 0.38800800 0.44034200 0.89035800 1 O O20 1 0.11199200 0.05965800 0.60964100 1 O O21 1 0.61198600 0.55964500 0.10968700 1 O O22 1 0.52607400 0.78981200 0.75272100 1 O O23 1 0.02607400 0.28981400 0.25271900 1 O O24 1 0.47392700 0.21018600 0.24728000 1 O O25 1 0.97392900 0.71018800 0.74727800 1 " 561129,mp-561129,False,0.1067322924999985,-2.0631438297368416,2001,"# generated using pymatgen data_Pr(MoO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.79076795 _cell_length_b 8.79076795 _cell_length_c 8.79076795 _cell_angle_alpha 108.52281011 _cell_angle_beta 108.52281011 _cell_angle_gamma 111.38516235 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(MoO2)6 _chemical_formula_sum 'Pr2 Mo12 O24' _cell_volume 522.50877082 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.74485200 0.74485200 0.00000000 1 Pr Pr1 1 0.25514800 0.25514800 0.00000000 1 Mo Mo2 1 0.49794600 0.01951600 0.18427900 1 Mo Mo3 1 0.31366700 0.49794600 0.47842900 1 Mo Mo4 1 0.01951600 0.83523800 0.52157100 1 Mo Mo5 1 0.83523800 0.31366700 0.81572100 1 Mo Mo6 1 0.50205400 0.98048400 0.81572100 1 Mo Mo7 1 0.68633300 0.50205400 0.52157100 1 Mo Mo8 1 0.98048400 0.16476200 0.47842900 1 Mo Mo9 1 0.16476200 0.68633300 0.18427900 1 Mo Mo10 1 0.82245000 0.35524700 0.17769700 1 Mo Mo11 1 0.64475300 0.82245000 0.46720300 1 Mo Mo12 1 0.35524700 0.17755000 0.53279700 1 Mo Mo13 1 0.17755000 0.64475300 0.82230300 1 O O14 1 0.82045800 0.10691400 0.60779800 1 O O15 1 0.21266100 0.82045800 0.71354500 1 O O16 1 0.10691400 0.49911600 0.28645500 1 O O17 1 0.49911600 0.21266100 0.39220200 1 O O18 1 0.17954200 0.89308600 0.39220200 1 O O19 1 0.78733900 0.17954200 0.28645500 1 O O20 1 0.89308600 0.50088400 0.71354500 1 O O21 1 0.50088400 0.78733900 0.60779800 1 O O22 1 0.80747300 0.85217800 0.31837700 1 O O23 1 0.48909600 0.80747300 0.95529500 1 O O24 1 0.85217800 0.53380100 0.04470500 1 O O25 1 0.53380100 0.48909600 0.68162300 1 O O26 1 0.19252700 0.14782200 0.68162300 1 O O27 1 0.51090400 0.19252700 0.04470500 1 O O28 1 0.14782200 0.46619900 0.95529500 1 O O29 1 0.46619900 0.51090400 0.31837700 1 O O30 1 0.16592000 0.45544600 0.62136600 1 O O31 1 0.54455400 0.16592000 0.71047400 1 O O32 1 0.45544600 0.83408000 0.28952600 1 O O33 1 0.83408000 0.54455400 0.37863400 1 O O34 1 0.80320400 0.15355400 0.95675800 1 O O35 1 0.84644600 0.80320400 0.64965100 1 O O36 1 0.15355400 0.19679600 0.35034900 1 O O37 1 0.19679600 0.84644600 0.04324200 1 " 555741,mp-555741,False,0.0,-1.6817518669791667,2001,"# generated using pymatgen data_RbAu(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35617100 _cell_length_b 5.16817699 _cell_length_c 9.03767060 _cell_angle_alpha 103.04377396 _cell_angle_beta 88.30908708 _cell_angle_gamma 105.68841534 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAu(SO4)2 _chemical_formula_sum 'Rb1 Au1 S2 O8' _cell_volume 190.72714634 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.50000000 0.00000000 1 Au Au1 1 0.00000000 0.00000000 0.50000000 1 S S2 1 0.55064200 0.12347400 0.26886800 1 S S3 1 0.44935800 0.87652600 0.73113200 1 O O4 1 0.52338000 0.63333900 0.75751500 1 O O5 1 0.32002400 0.03814500 0.85778100 1 O O6 1 0.67997600 0.96185500 0.14221900 1 O O7 1 0.22095900 0.76512400 0.58921300 1 O O8 1 0.77904100 0.23487600 0.41078700 1 O O9 1 0.25184400 0.91126200 0.31027300 1 O O10 1 0.74815600 0.08873800 0.68972700 1 O O11 1 0.47662000 0.36666100 0.24248500 1 " 20940,mp-20940,False,0.03956816749999348,-2.6393168891666674,2001,"# generated using pymatgen data_TiCdO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40074700 _cell_length_b 5.52300900 _cell_length_c 7.69216300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCdO3 _chemical_formula_sum 'Ti4 Cd4 O12' _cell_volume 229.44471705 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.75657100 0.66841200 0.25074900 1 Ti Ti1 1 0.24342900 0.16841200 0.74925100 1 Ti Ti2 1 0.24342900 0.16841200 0.25074900 1 Ti Ti3 1 0.75657100 0.66841200 0.74925100 1 Cd Cd4 1 0.26100300 0.69459500 0.50000000 1 Cd Cd5 1 0.73899700 0.19459500 0.50000000 1 Cd Cd6 1 0.75025900 0.11669600 0.00000000 1 Cd Cd7 1 0.24974100 0.61669600 0.00000000 1 O O8 1 0.04985000 0.84138400 0.79524000 1 O O9 1 0.95015000 0.34138400 0.20476000 1 O O10 1 0.95015000 0.34138400 0.79524000 1 O O11 1 0.04985000 0.84138400 0.20476000 1 O O12 1 0.44457500 0.43941100 0.70249400 1 O O13 1 0.55542500 0.93941100 0.29750600 1 O O14 1 0.55542500 0.93941100 0.70249400 1 O O15 1 0.44457500 0.43941100 0.29750600 1 O O16 1 0.16199300 0.11098400 0.50000000 1 O O17 1 0.83800700 0.61098400 0.50000000 1 O O18 1 0.33673800 0.16941100 0.00000000 1 O O19 1 0.66326200 0.66941100 0.00000000 1 " 1199352,mp-1199352,False,0.0,-2.030993206666667,2001,"# generated using pymatgen data_SbXeF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.23319700 _cell_length_b 5.60594300 _cell_length_c 11.45041465 _cell_angle_alpha 85.56126880 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbXeF7 _chemical_formula_sum 'Sb4 Xe4 F28' _cell_volume 718.90038148 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.48872300 0.90305300 0.77107100 1 Sb Sb1 1 0.98872300 0.09694700 0.72892900 1 Sb Sb2 1 0.51127700 0.09694700 0.22892900 1 Sb Sb3 1 0.01127700 0.90305300 0.27107100 1 Xe Xe4 1 0.73179100 0.53477400 0.97292600 1 Xe Xe5 1 0.23179100 0.46522600 0.52707400 1 Xe Xe6 1 0.26820900 0.46522600 0.02707400 1 Xe Xe7 1 0.76820900 0.53477400 0.47292600 1 F F8 1 0.88075800 0.36778000 0.02635000 1 F F9 1 0.38075800 0.63222000 0.47365000 1 F F10 1 0.11924200 0.63222000 0.97365000 1 F F11 1 0.61924200 0.36778000 0.52635000 1 F F12 1 0.42220800 0.07531400 0.63734100 1 F F13 1 0.92220800 0.92468600 0.86265900 1 F F14 1 0.57779200 0.92468600 0.36265900 1 F F15 1 0.07779200 0.07531400 0.13734100 1 F F16 1 0.36962600 0.00184200 0.87599500 1 F F17 1 0.86962600 0.99815800 0.62400500 1 F F18 1 0.63037400 0.99815800 0.12400500 1 F F19 1 0.13037400 0.00184200 0.37599500 1 F F20 1 0.55606000 0.71098400 0.91776700 1 F F21 1 0.05606000 0.28901600 0.58223300 1 F F22 1 0.44394000 0.28901600 0.08223300 1 F F23 1 0.94394000 0.71098400 0.41776700 1 F F24 1 0.61779300 0.77321400 0.68878200 1 F F25 1 0.11779300 0.22678600 0.81121800 1 F F26 1 0.38220700 0.22678600 0.31121800 1 F F27 1 0.88220700 0.77321400 0.18878200 1 F F28 1 0.39543000 0.62445700 0.75027300 1 F F29 1 0.89543000 0.37554300 0.74972700 1 F F30 1 0.60457000 0.37554300 0.24972700 1 F F31 1 0.10457000 0.62445700 0.25027300 1 F F32 1 0.58733100 0.15963100 0.81255700 1 F F33 1 0.08733100 0.84036900 0.68744300 1 F F34 1 0.41266900 0.84036900 0.18744300 1 F F35 1 0.91266900 0.15963100 0.31255700 1 " 555691,mp-555691,False,0.0,-1.9248797401354167,2001,"# generated using pymatgen data_SrZn(SeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.17288900 _cell_length_b 4.58023400 _cell_length_c 10.18503074 _cell_angle_alpha 68.75616590 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZn(SeO3)2 _chemical_formula_sum 'Sr4 Zn4 Se8 O24' _cell_volume 659.71451939 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.11666400 0.28753700 0.45922100 1 Sr Sr1 1 0.38333600 0.28753700 0.95922100 1 Sr Sr2 1 0.88333600 0.71246300 0.54077900 1 Sr Sr3 1 0.61666400 0.71246300 0.04077900 1 Zn Zn4 1 0.84868000 0.50797100 0.22266500 1 Zn Zn5 1 0.65132000 0.50797100 0.72266500 1 Zn Zn6 1 0.34868000 0.49202900 0.27733500 1 Zn Zn7 1 0.15132000 0.49202900 0.77733500 1 Se Se8 1 0.30235200 0.64025500 0.56350800 1 Se Se9 1 0.00520200 0.97328200 0.77946100 1 Se Se10 1 0.80235200 0.35974500 0.93649200 1 Se Se11 1 0.19764800 0.64025500 0.06350800 1 Se Se12 1 0.99479800 0.02671800 0.22053900 1 Se Se13 1 0.49479800 0.97328200 0.27946100 1 Se Se14 1 0.50520200 0.02671800 0.72053900 1 Se Se15 1 0.69764800 0.35974500 0.43649200 1 O O16 1 0.81006300 0.27371100 0.42612800 1 O O17 1 0.18752700 0.37157300 0.22882200 1 O O18 1 0.98019000 0.40183700 0.22048200 1 O O19 1 0.79046600 0.59366200 0.03851100 1 O O20 1 0.31006300 0.72628900 0.07387200 1 O O21 1 0.53432400 0.16328100 0.11052600 1 O O22 1 0.81247300 0.62842700 0.77117800 1 O O23 1 0.03432400 0.83671900 0.38947400 1 O O24 1 0.46567600 0.83671900 0.88947400 1 O O25 1 0.38344900 0.07966400 0.25650300 1 O O26 1 0.01981000 0.59816300 0.77951800 1 O O27 1 0.70953400 0.59366200 0.53851100 1 O O28 1 0.96567600 0.16328100 0.61052600 1 O O29 1 0.68993700 0.27371100 0.92612800 1 O O30 1 0.18993700 0.72628900 0.57387200 1 O O31 1 0.48019000 0.59816300 0.27951800 1 O O32 1 0.51981000 0.40183700 0.72048200 1 O O33 1 0.20953400 0.40633800 0.96148900 1 O O34 1 0.11655100 0.07966400 0.75650300 1 O O35 1 0.61655100 0.92033600 0.74349700 1 O O36 1 0.31247300 0.37157300 0.72882200 1 O O37 1 0.88344900 0.92033600 0.24349700 1 O O38 1 0.29046600 0.40633800 0.46148900 1 O O39 1 0.68752700 0.62842700 0.27117800 1 " 4901,mp-4901,False,0.0,-0.2384414756666672,2001,"# generated using pymatgen data_Y2MgCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68482800 _cell_length_b 7.68482800 _cell_length_c 3.67632900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2MgCu2 _chemical_formula_sum 'Y4 Mg2 Cu4' _cell_volume 217.11142280 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.82879600 0.32879600 0.50000000 1 Y Y1 1 0.32879600 0.17120400 0.50000000 1 Y Y2 1 0.67120400 0.82879600 0.50000000 1 Y Y3 1 0.17120400 0.67120400 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Cu Cu6 1 0.37838800 0.87838800 0.00000000 1 Cu Cu7 1 0.87838800 0.62161200 0.00000000 1 Cu Cu8 1 0.62161200 0.12161200 0.00000000 1 Cu Cu9 1 0.12161200 0.37838800 0.00000000 1 " 559932,mp-559932,False,0.0,-2.5057316200833335,2001,"# generated using pymatgen data_KTeOF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.31308400 _cell_length_b 10.31308400 _cell_length_c 8.04286500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTeOF3 _chemical_formula_sum 'K8 Te8 O8 F24' _cell_volume 855.43672134 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 0.50000000 0.50000000 0.00000000 1 K K3 1 0.00000000 0.00000000 0.50000000 1 K K4 1 0.75000000 0.25000000 0.25000000 1 K K5 1 0.25000000 0.75000000 0.25000000 1 K K6 1 0.25000000 0.25000000 0.75000000 1 K K7 1 0.75000000 0.75000000 0.75000000 1 Te Te8 1 0.65662900 0.86689700 0.20969500 1 Te Te9 1 0.13310300 0.65662900 0.79030500 1 Te Te10 1 0.84337100 0.63310300 0.29030500 1 Te Te11 1 0.36689700 0.84337100 0.70969500 1 Te Te12 1 0.86689700 0.34337100 0.79030500 1 Te Te13 1 0.63310300 0.15662900 0.70969500 1 Te Te14 1 0.34337100 0.13310300 0.20969500 1 Te Te15 1 0.15662900 0.36689700 0.29030500 1 O O16 1 0.25378600 0.72154200 0.59851500 1 O O17 1 0.24621400 0.77845800 0.90148500 1 O O18 1 0.27845800 0.25378600 0.40148500 1 O O19 1 0.77845800 0.75378600 0.09851500 1 O O20 1 0.75378600 0.22154200 0.90148500 1 O O21 1 0.22154200 0.24621400 0.09851500 1 O O22 1 0.74621400 0.27845800 0.59851500 1 O O23 1 0.72154200 0.74621400 0.40148500 1 F F24 1 0.51379500 0.73899600 0.14673100 1 F F25 1 0.99454000 0.18456000 0.76327000 1 F F26 1 0.98620500 0.76100400 0.35326900 1 F F27 1 0.18456000 0.00546000 0.23673000 1 F F28 1 0.76100400 0.01379500 0.64673100 1 F F29 1 0.48620500 0.26100400 0.14673100 1 F F30 1 0.31544000 0.49454000 0.26327000 1 F F31 1 0.50546000 0.31544000 0.73673000 1 F F32 1 0.06162500 0.64002700 0.02624300 1 F F33 1 0.00546000 0.81544000 0.76327000 1 F F34 1 0.93837500 0.35997300 0.02624300 1 F F35 1 0.64002700 0.93837500 0.97375700 1 F F36 1 0.56162500 0.14002700 0.47375700 1 F F37 1 0.14002700 0.43837500 0.52624300 1 F F38 1 0.85997300 0.56162500 0.52624300 1 F F39 1 0.23899600 0.98620500 0.64673100 1 F F40 1 0.43837500 0.85997300 0.47375700 1 F F41 1 0.35997300 0.06162500 0.97375700 1 F F42 1 0.68456000 0.50546000 0.26327000 1 F F43 1 0.26100400 0.51379500 0.85326900 1 F F44 1 0.73899600 0.48620500 0.85326900 1 F F45 1 0.01379500 0.23899600 0.35326900 1 F F46 1 0.81544000 0.99454000 0.23673000 1 F F47 1 0.49454000 0.68456000 0.73673000 1 " 557855,mp-557855,False,0.0,-2.9093757377380953,2001,"# generated using pymatgen data_CaGaBO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84907395 _cell_length_b 8.84907395 _cell_length_c 5.90388200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 122.66409593 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaGaBO4 _chemical_formula_sum 'Ca4 Ga4 B4 O16' _cell_volume 389.19531007 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.26788900 0.45202400 0.89767200 1 Ca Ca1 1 0.54797600 0.73211100 0.39767200 1 Ca Ca2 1 0.73211100 0.54797600 0.89767200 1 Ca Ca3 1 0.45202400 0.26788900 0.39767200 1 Ga Ga4 1 0.81316700 0.21682000 0.62550500 1 Ga Ga5 1 0.21682000 0.81316700 0.12550500 1 Ga Ga6 1 0.78318000 0.18683300 0.12550500 1 Ga Ga7 1 0.18683300 0.78318000 0.62550500 1 B B8 1 0.65427300 0.86595600 0.86019400 1 B B9 1 0.13404400 0.34572700 0.36019400 1 B B10 1 0.34572700 0.13404400 0.86019400 1 B B11 1 0.86595600 0.65427300 0.36019400 1 O O12 1 0.02940900 0.28411100 0.16506000 1 O O13 1 0.31581900 0.42986900 0.32885100 1 O O14 1 0.23102800 0.69480000 0.87964000 1 O O15 1 0.42986900 0.31581900 0.82885100 1 O O16 1 0.68418100 0.57013100 0.32885100 1 O O17 1 0.67678100 0.93822000 0.07707800 1 O O18 1 0.30520000 0.76897200 0.37964000 1 O O19 1 0.69480000 0.23102800 0.37964000 1 O O20 1 0.06178000 0.32321900 0.57707800 1 O O21 1 0.71588900 0.97059100 0.66506000 1 O O22 1 0.32321900 0.06178000 0.07707800 1 O O23 1 0.76897200 0.30520000 0.87964000 1 O O24 1 0.28411100 0.02940900 0.66506000 1 O O25 1 0.97059100 0.71588900 0.16506000 1 O O26 1 0.57013100 0.68418100 0.82885100 1 O O27 1 0.93822000 0.67678100 0.57707800 1 " 4048,mp-4048,False,0.00040937432692533804,-2.1568970617307692,2001,"# generated using pymatgen data_Sr6(RhO3)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17353798 _cell_length_b 7.17353798 _cell_length_c 7.17353859 _cell_angle_alpha 86.13172576 _cell_angle_beta 86.13172576 _cell_angle_gamma 86.13173102 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6(RhO3)5 _chemical_formula_sum 'Sr6 Rh5 O15' _cell_volume 366.73309443 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.31725400 0.68274600 0.00000000 1 Sr Sr1 1 0.68274600 0.00000000 0.31725400 1 Sr Sr2 1 0.00000000 0.31725400 0.68274600 1 Sr Sr3 1 0.14720100 0.85279900 0.50000000 1 Sr Sr4 1 0.85279900 0.50000000 0.14720100 1 Sr Sr5 1 0.50000000 0.14720100 0.85279900 1 Rh Rh6 1 0.90325000 0.90325000 0.90325000 1 Rh Rh7 1 0.09675000 0.09675000 0.09675000 1 Rh Rh8 1 0.70745500 0.70745500 0.70745500 1 Rh Rh9 1 0.29254500 0.29254500 0.29254500 1 Rh Rh10 1 0.50000000 0.50000000 0.50000000 1 O O11 1 0.26945600 0.56704100 0.34383300 1 O O12 1 0.34383300 0.26945600 0.56704100 1 O O13 1 0.56704100 0.34383300 0.26945600 1 O O14 1 0.73054400 0.65616700 0.43295900 1 O O15 1 0.43295900 0.73054400 0.65616700 1 O O16 1 0.65616700 0.43295900 0.73054400 1 O O17 1 0.00000000 0.83514200 0.16485800 1 O O18 1 0.16485800 0.00000000 0.83514200 1 O O19 1 0.83514200 0.16485800 0.00000000 1 O O20 1 0.34783500 0.01738500 0.21143700 1 O O21 1 0.21143700 0.34783500 0.01738500 1 O O22 1 0.78856300 0.98261500 0.65216500 1 O O23 1 0.98261500 0.65216500 0.78856300 1 O O24 1 0.65216500 0.78856300 0.98261500 1 O O25 1 0.01738500 0.21143700 0.34783500 1 " 1201089,mp-1201089,False,0.5596927816176436,-1.3309683103529413,2001,"# generated using pymatgen data_K2Cd(C2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.81226271 _cell_length_b 9.88210408 _cell_length_c 8.51481142 _cell_angle_alpha 79.51374620 _cell_angle_beta 55.34840638 _cell_angle_gamma 45.13784742 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Cd(C2O5)2 _chemical_formula_sum 'K4 Cd2 C8 O20' _cell_volume 537.08027067 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.04971700 0.59035100 0.68283600 1 K K1 1 0.67709700 0.68283600 0.59035100 1 K K2 1 0.56716400 0.57290300 0.20028300 1 K K3 1 0.65964900 0.20028300 0.57290300 1 Cd Cd4 1 0.28429000 0.21571000 0.21571000 1 Cd Cd5 1 0.03429000 0.96571000 0.96571000 1 C C6 1 0.58031300 0.19383600 0.19073300 1 C C7 1 0.03511800 0.19073300 0.19383600 1 C C8 1 0.05926700 0.21488200 0.66968700 1 C C9 1 0.05616400 0.66968700 0.21488200 1 C C10 1 0.19479900 0.53792900 0.98474300 1 C C11 1 0.28252900 0.98474300 0.53792900 1 C C12 1 0.26525700 0.96747100 0.05520100 1 C C13 1 0.71207100 0.05520100 0.96747100 1 O O14 1 0.40219400 0.27539300 0.32072800 1 O O15 1 0.00168400 0.32072800 0.27539300 1 O O16 1 0.92927200 0.24831600 0.84780600 1 O O17 1 0.97460700 0.84780600 0.24831600 1 O O18 1 0.21456400 0.61712000 0.85092600 1 O O19 1 0.31739100 0.85092600 0.61712000 1 O O20 1 0.39907400 0.93260900 0.03543600 1 O O21 1 0.63288000 0.03543600 0.93260900 1 O O22 1 0.27981900 0.35704900 0.94991700 1 O O23 1 0.41321500 0.94991700 0.35704900 1 O O24 1 0.30008300 0.83678500 0.97018100 1 O O25 1 0.89295100 0.97018100 0.83678500 1 O O26 1 0.66099700 0.21404500 0.22206800 1 O O27 1 0.90289000 0.22206800 0.21404500 1 O O28 1 0.02793200 0.34711000 0.58900300 1 O O29 1 0.03595500 0.58900300 0.34711000 1 O O30 1 0.77381800 0.67898300 0.16003400 1 O O31 1 0.38716500 0.16003400 0.67898300 1 O O32 1 0.08996600 0.86283500 0.47618200 1 O O33 1 0.57101700 0.47618200 0.86283500 1 " 6825,mp-6825,False,0.0,-1.3805086026923066,2001,"# generated using pymatgen data_Ho2Si4CN6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.98531400 _cell_length_b 5.93784900 _cell_length_c 11.91406041 _cell_angle_alpha 60.37022962 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Si4CN6 _chemical_formula_sum 'Ho8 Si16 C4 N24' _cell_volume 614.02981502 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.91198800 0.34610400 0.91682600 1 Ho Ho1 1 0.41198800 0.65389600 0.58317400 1 Ho Ho2 1 0.08801200 0.65389600 0.08317400 1 Ho Ho3 1 0.58801200 0.34610400 0.41682600 1 Ho Ho4 1 0.06880800 0.67193600 0.59368100 1 Ho Ho5 1 0.56880800 0.32806400 0.90631900 1 Ho Ho6 1 0.93119200 0.32806400 0.40631900 1 Ho Ho7 1 0.43119200 0.67193600 0.09368100 1 Si Si8 1 0.72644200 0.32180000 0.65878100 1 Si Si9 1 0.22644200 0.67820000 0.84121900 1 Si Si10 1 0.27355800 0.67820000 0.34121900 1 Si Si11 1 0.77355800 0.32180000 0.15878100 1 Si Si12 1 0.70516600 0.79892400 0.67624000 1 Si Si13 1 0.20516600 0.20107600 0.82376000 1 Si Si14 1 0.29483400 0.20107600 0.32376000 1 Si Si15 1 0.79483400 0.79892400 0.17624000 1 Si Si16 1 0.71217300 0.83608100 0.92061000 1 Si Si17 1 0.21217300 0.16391900 0.57939000 1 Si Si18 1 0.28782700 0.16391900 0.07939000 1 Si Si19 1 0.78782700 0.83608100 0.42061000 1 Si Si20 1 0.97921000 0.99646600 0.74990500 1 Si Si21 1 0.47921000 0.00353400 0.75009500 1 Si Si22 1 0.02079000 0.00353400 0.25009500 1 Si Si23 1 0.52079000 0.99646600 0.24990500 1 C C24 1 0.79132700 0.97600600 0.75300300 1 C C25 1 0.29132700 0.02399400 0.74699700 1 C C26 1 0.20867300 0.02399400 0.24699700 1 C C27 1 0.70867300 0.97600600 0.25300300 1 N N28 1 0.55303800 0.29764400 0.63591500 1 N N29 1 0.05303800 0.70235600 0.86408500 1 N N30 1 0.44696200 0.70235600 0.36408500 1 N N31 1 0.94696200 0.29764400 0.13591500 1 N N32 1 0.76165200 0.47990100 0.74621500 1 N N33 1 0.26165200 0.52009900 0.75378500 1 N N34 1 0.23834800 0.52009900 0.25378500 1 N N35 1 0.73834800 0.47990100 0.24621500 1 N N36 1 0.78888300 0.49491900 0.50082700 1 N N37 1 0.28888300 0.50508100 0.99917300 1 N N38 1 0.21111700 0.50508100 0.49917300 1 N N39 1 0.71111700 0.49491900 0.00082700 1 N N40 1 0.53533200 0.75541000 0.72273000 1 N N41 1 0.03533200 0.24459000 0.77727000 1 N N42 1 0.46466800 0.24459000 0.27727000 1 N N43 1 0.96466800 0.75541000 0.22273000 1 N N44 1 0.54420600 0.93999100 0.89937700 1 N N45 1 0.04420600 0.06000900 0.60062300 1 N N46 1 0.45579400 0.06000900 0.10062300 1 N N47 1 0.95579400 0.93999100 0.39937700 1 N N48 1 0.78559500 0.96359300 0.00918200 1 N N49 1 0.28559500 0.03640700 0.49081800 1 N N50 1 0.21440500 0.03640700 0.99081800 1 N N51 1 0.71440500 0.96359300 0.50918200 1 " 1746,mp-1746,False,0.06607838416666745,-3.7633352175,2001,"# generated using pymatgen data_MgF2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01233900 _cell_length_b 5.01233900 _cell_length_c 5.01233900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgF2 _chemical_formula_sum 'Mg4 F8' _cell_volume 125.92771064 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.50000000 1 Mg Mg1 1 0.50000000 0.50000000 0.00000000 1 Mg Mg2 1 0.50000000 0.00000000 0.50000000 1 Mg Mg3 1 0.00000000 0.00000000 0.00000000 1 F F4 1 0.33992700 0.16007300 0.83992700 1 F F5 1 0.16007300 0.83992700 0.33992700 1 F F6 1 0.83992700 0.33992700 0.16007300 1 F F7 1 0.66007300 0.66007300 0.66007300 1 F F8 1 0.33992700 0.33992700 0.33992700 1 F F9 1 0.16007300 0.66007300 0.83992700 1 F F10 1 0.83992700 0.16007300 0.66007300 1 F F11 1 0.66007300 0.83992700 0.16007300 1 " 3530,mp-3530,False,0.013567734444444035,-0.949434070555556,2001,"# generated using pymatgen data_Au(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50989900 _cell_length_b 5.57517801 _cell_length_c 5.63191715 _cell_angle_alpha 90.38249256 _cell_angle_beta 100.39267836 _cell_angle_gamma 103.53409306 _symmetry_Int_Tables_number 1 _chemical_formula_structural Au(OF3)2 _chemical_formula_sum 'Au1 O2 F6' _cell_volume 165.22500179 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.00000000 0.00000000 1 O O1 1 0.43207300 0.55025300 0.53982200 1 O O2 1 0.56792700 0.44974700 0.46017800 1 F F3 1 0.71090800 0.08277300 0.79444300 1 F F4 1 0.28909200 0.91722700 0.20555700 1 F F5 1 0.04596700 0.81801400 0.72307100 1 F F6 1 0.95403300 0.18198600 0.27692900 1 F F7 1 0.22242600 0.30096400 0.92098100 1 F F8 1 0.77757400 0.69903600 0.07901900 1 " 557209,mp-557209,False,0.0,-1.6447020621875001,2001,"# generated using pymatgen data_NiBiAsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32623608 _cell_length_b 7.70793291 _cell_length_c 11.35463755 _cell_angle_alpha 93.65823031 _cell_angle_beta 96.66793061 _cell_angle_gamma 70.52281697 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiBiAsO5 _chemical_formula_sum 'Ni4 Bi4 As4 O20' _cell_volume 436.35082549 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.78105200 0.05113500 0.68611900 1 Ni Ni1 1 0.21869400 0.94869000 0.31381100 1 Ni Ni2 1 0.28112500 0.55124900 0.18600000 1 Ni Ni3 1 0.71904900 0.44872300 0.81405400 1 Bi Bi4 1 0.80141900 0.59997400 0.36470800 1 Bi Bi5 1 0.30148800 0.10000800 0.86469200 1 Bi Bi6 1 0.19859800 0.40003500 0.63530100 1 Bi Bi7 1 0.69846500 0.90003400 0.13530300 1 As As8 1 0.13095500 0.71160200 0.89857700 1 As As9 1 0.63089300 0.21157600 0.39857700 1 As As10 1 0.86907500 0.28841900 0.10143700 1 As As11 1 0.36910600 0.78841400 0.60141500 1 O O12 1 0.49859400 0.27186700 0.77494200 1 O O13 1 0.99853500 0.77181900 0.27489700 1 O O14 1 0.50142400 0.72813700 0.22506200 1 O O15 1 0.00143100 0.22816200 0.72509600 1 O O16 1 0.95629400 0.31122600 0.96255700 1 O O17 1 0.45627500 0.81127400 0.46252500 1 O O18 1 0.04374400 0.68880200 0.03746100 1 O O19 1 0.54373600 0.18875800 0.53747600 1 O O20 1 0.00697800 0.57383700 0.79904900 1 O O21 1 0.50691900 0.07382100 0.29901800 1 O O22 1 0.99303800 0.42619800 0.20095700 1 O O23 1 0.49304300 0.92617800 0.70098300 1 O O24 1 0.52258700 0.55985600 0.64313400 1 O O25 1 0.02252200 0.05983500 0.14310300 1 O O26 1 0.47745100 0.44016300 0.35687500 1 O O27 1 0.97748100 0.94017900 0.85688700 1 O O28 1 0.53190700 0.33364000 0.09608200 1 O O29 1 0.03194300 0.83365700 0.59610500 1 O O30 1 0.46811900 0.66639500 0.90392100 1 O O31 1 0.96806200 0.16633700 0.40387500 1 " 20637,mp-20637,False,0.0,-0.4047138400000006,2001,"# generated using pymatgen data_SmCuPb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66858097 _cell_length_b 4.66858097 _cell_length_c 7.53536400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001375 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCuPb _chemical_formula_sum 'Sm2 Cu2 Pb2' _cell_volume 142.23438473 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.99337700 1 Sm Sm1 1 0.00000000 0.00000000 0.49337700 1 Cu Cu2 1 0.66666700 0.33333300 0.31357100 1 Cu Cu3 1 0.33333300 0.66666700 0.81357100 1 Pb Pb4 1 0.33333300 0.66666700 0.22405200 1 Pb Pb5 1 0.66666700 0.33333300 0.72405200 1 " 1068577,mp-1068577,False,0.08187791581249826,-2.7939228389999995,2001,"# generated using pymatgen data_ZrPbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20893300 _cell_length_b 4.20893300 _cell_length_c 4.20893300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrPbO3 _chemical_formula_sum 'Zr1 Pb1 O3' _cell_volume 74.56174053 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.50000000 0.50000000 0.50000000 1 O O2 1 0.50000000 0.00000000 0.00000000 1 O O3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.00000000 0.50000000 0.00000000 1 " 1954,mp-1954,False,0.09931474187500289,-0.4240624456250002,2001,"# generated using pymatgen data_P3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02801725 _cell_length_b 7.02801725 _cell_length_c 7.02801725 _cell_angle_alpha 158.43947292 _cell_angle_beta 142.74158089 _cell_angle_gamma 43.45265493 _symmetry_Int_Tables_number 1 _chemical_formula_structural P3N5 _chemical_formula_sum 'P3 N5' _cell_volume 77.07093034 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.27583500 0.81717500 0.45865900 1 P P1 1 0.64148400 0.18282500 0.45865900 1 P P2 1 0.79787100 0.50000000 0.29787100 1 N N3 1 0.46188400 0.72637600 0.73550800 1 N N4 1 0.00913100 0.27362400 0.73550800 1 N N5 1 0.47379800 0.39621100 0.07758700 1 N N6 1 0.99393100 0.00000000 0.99393100 1 N N7 1 0.68137600 0.60378900 0.07758700 1 " 554041,mp-554041,False,0.0,-2.949577538956675,2001,"# generated using pymatgen data_Na2Al2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.87257052 _cell_length_b 4.87257052 _cell_length_c 15.59450900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Al2B2O7 _chemical_formula_sum 'Na4 Al4 B4 O14' _cell_volume 320.64064432 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.25000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Na Na3 1 0.00000000 0.00000000 0.75000000 1 Al Al4 1 0.33333300 0.66666700 0.63880300 1 Al Al5 1 0.66666700 0.33333300 0.13880300 1 Al Al6 1 0.33333300 0.66666700 0.86119700 1 Al Al7 1 0.66666700 0.33333300 0.36119700 1 B B8 1 0.66666700 0.33333300 0.89588100 1 B B9 1 0.33333300 0.66666700 0.39588100 1 B B10 1 0.33333300 0.66666700 0.10411900 1 B B11 1 0.66666700 0.33333300 0.60411900 1 O O12 1 0.96070100 0.60558500 0.89593000 1 O O13 1 0.39441500 0.03929900 0.60407000 1 O O14 1 0.96070100 0.35511600 0.60407000 1 O O15 1 0.35511600 0.39441500 0.39593000 1 O O16 1 0.03929900 0.64488400 0.39593000 1 O O17 1 0.64488400 0.03929900 0.89593000 1 O O18 1 0.60558500 0.64488400 0.10407000 1 O O19 1 0.03929900 0.39441500 0.10407000 1 O O20 1 0.35511600 0.96070100 0.10407000 1 O O21 1 0.64488400 0.60558500 0.60407000 1 O O22 1 0.39441500 0.35511600 0.89593000 1 O O23 1 0.60558500 0.96070100 0.39593000 1 O O24 1 0.66666700 0.33333300 0.25000000 1 O O25 1 0.33333300 0.66666700 0.75000000 1 " 1632,mp-1632,False,0.0,-0.5615438283333333,2001,"# generated using pymatgen data_NdB4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23841700 _cell_length_b 7.23841700 _cell_length_c 4.11995800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdB4 _chemical_formula_sum 'Nd4 B16' _cell_volume 215.86388377 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.18285300 0.68285300 0.00000000 1 Nd Nd1 1 0.68285300 0.81714700 0.00000000 1 Nd Nd2 1 0.31714700 0.18285300 0.00000000 1 Nd Nd3 1 0.81714700 0.31714700 0.00000000 1 B B4 1 0.91198900 0.58801100 0.50000000 1 B B5 1 0.58801100 0.08801100 0.50000000 1 B B6 1 0.41198900 0.91198900 0.50000000 1 B B7 1 0.08801100 0.41198900 0.50000000 1 B B8 1 0.03887000 0.17422000 0.50000000 1 B B9 1 0.17422000 0.96113000 0.50000000 1 B B10 1 0.82578000 0.03887000 0.50000000 1 B B11 1 0.96113000 0.82578000 0.50000000 1 B B12 1 0.46113000 0.67422000 0.50000000 1 B B13 1 0.53887000 0.32578000 0.50000000 1 B B14 1 0.67422000 0.53887000 0.50000000 1 B B15 1 0.32578000 0.46113000 0.50000000 1 B B16 1 0.00000000 0.00000000 0.20479600 1 B B17 1 0.50000000 0.50000000 0.79520400 1 B B18 1 0.00000000 0.00000000 0.79520400 1 B B19 1 0.50000000 0.50000000 0.20479600 1 " 643666,mp-643666,False,0.03903002212962292,-1.6926972949999997,2002,"# generated using pymatgen data_InH5NOF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88776800 _cell_length_b 6.33989780 _cell_length_c 6.85355593 _cell_angle_alpha 110.60039910 _cell_angle_beta 88.69672964 _cell_angle_gamma 100.62741140 _symmetry_Int_Tables_number 1 _chemical_formula_structural InH5NOF4 _chemical_formula_sum 'In2 H10 N2 O2 F8' _cell_volume 235.11542015 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.56576900 0.58617100 0.27698800 1 In In1 1 0.43423100 0.41382900 0.72301200 1 H H2 1 0.24357400 0.86474800 0.43974900 1 H H3 1 0.75642600 0.13525200 0.56025100 1 H H4 1 0.10572200 0.61678700 0.28285300 1 H H5 1 0.89427800 0.38321300 0.71714700 1 H H6 1 0.04041900 0.06479600 0.81534400 1 H H7 1 0.95958100 0.93520400 0.18465600 1 H H8 1 0.87978900 0.18807300 0.02907400 1 H H9 1 0.12021100 0.81192700 0.97092600 1 H H10 1 0.79175600 0.90451100 0.86673300 1 H H11 1 0.20824400 0.09548900 0.13326700 1 N N12 1 0.93354500 0.03608400 0.93409200 1 N N13 1 0.06645500 0.96391600 0.06590800 1 O O14 1 0.25313200 0.73197500 0.30633000 1 O O15 1 0.74686800 0.26802500 0.69367000 1 F F16 1 0.86210100 0.43246200 0.21528000 1 F F17 1 0.13789900 0.56753800 0.78472000 1 F F18 1 0.37687700 0.31932200 0.00890500 1 F F19 1 0.62312300 0.68067800 0.99109500 1 F F20 1 0.78271400 0.92051400 0.36511000 1 F F21 1 0.21728600 0.07948600 0.63489000 1 F F22 1 0.61536300 0.69014600 0.61693100 1 F F23 1 0.38463700 0.30985400 0.38306900 1 " 30207,mp-30207,False,0.0,-1.6455302521428565,2002,"# generated using pymatgen data_La3GaBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14485200 _cell_length_b 6.14485200 _cell_length_c 6.14485200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3GaBr3 _chemical_formula_sum 'La3 Ga1 Br3' _cell_volume 232.02473313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.50000000 1 La La1 1 0.50000000 0.00000000 0.50000000 1 La La2 1 0.50000000 0.50000000 0.00000000 1 Ga Ga3 1 0.50000000 0.50000000 0.50000000 1 Br Br4 1 0.00000000 0.00000000 0.50000000 1 Br Br5 1 0.50000000 0.00000000 0.00000000 1 Br Br6 1 0.00000000 0.50000000 0.00000000 1 " 17065,mp-17065,False,0.0,-3.802344439375,2002,"# generated using pymatgen data_Ho2SiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84756500 _cell_length_b 6.72373200 _cell_length_c 9.12353373 _cell_angle_alpha 74.76505627 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2SiO5 _chemical_formula_sum 'Ho8 Si4 O20' _cell_volume 405.29600829 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.12375700 0.73138600 0.47063600 1 Ho Ho1 1 0.62375700 0.76861400 0.52936400 1 Ho Ho2 1 0.87624300 0.26861400 0.52936400 1 Ho Ho3 1 0.37624300 0.23138600 0.47063600 1 Ho Ho4 1 0.63928100 0.95119700 0.86984500 1 Ho Ho5 1 0.13928100 0.54880300 0.13015500 1 Ho Ho6 1 0.36071900 0.04880300 0.13015500 1 Ho Ho7 1 0.86071900 0.45119700 0.86984500 1 Si Si8 1 0.09064400 0.97821500 0.79920100 1 Si Si9 1 0.59064400 0.52178500 0.20079900 1 Si Si10 1 0.90935600 0.02178500 0.20079900 1 Si Si11 1 0.40935600 0.47821500 0.79920100 1 O O12 1 0.88062800 0.56292100 0.61245500 1 O O13 1 0.38062800 0.93707900 0.38754500 1 O O14 1 0.11937200 0.43707900 0.38754500 1 O O15 1 0.61937200 0.06292100 0.61245500 1 O O16 1 0.28634500 0.98372800 0.89632900 1 O O17 1 0.78634500 0.51627200 0.10367100 1 O O18 1 0.71365500 0.01627200 0.10367100 1 O O19 1 0.21365500 0.48372800 0.89632900 1 O O20 1 0.13750400 0.01313400 0.61463700 1 O O21 1 0.63750400 0.48686600 0.38536300 1 O O22 1 0.86249600 0.98686600 0.38536300 1 O O23 1 0.36249600 0.51313400 0.61463700 1 O O24 1 0.57003900 0.66845800 0.79070700 1 O O25 1 0.07003900 0.83154200 0.20929300 1 O O26 1 0.42996100 0.33154200 0.20929300 1 O O27 1 0.92996100 0.16845800 0.79070700 1 O O28 1 0.55362100 0.28193300 0.87073000 1 O O29 1 0.05362100 0.21806700 0.12927000 1 O O30 1 0.44637900 0.71806700 0.12927000 1 O O31 1 0.94637900 0.78193300 0.87073000 1 " 580886,mp-580886,False,0.02985386666666745,-1.5905212649999985,2002,"# generated using pymatgen data_ZrIN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.05144375 _cell_length_b 11.05144375 _cell_length_c 11.05144429 _cell_angle_alpha 19.57957898 _cell_angle_beta 19.57957898 _cell_angle_gamma 19.57957930 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrIN _chemical_formula_sum 'Zr2 I2 N2' _cell_volume 132.55079221 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.79387900 0.79387900 0.79387900 1 Zr Zr1 1 0.20612100 0.20612100 0.20612100 1 I I2 1 0.39225200 0.39225200 0.39225200 1 I I3 1 0.60774800 0.60774800 0.60774800 1 N N4 1 0.13947200 0.13947200 0.13947200 1 N N5 1 0.86052800 0.86052800 0.86052800 1 " 1182438,mp-1182438,False,0.44567309821428136,-1.738949146785714,2002,"# generated using pymatgen data_AsCOF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79307300 _cell_length_b 5.20593700 _cell_length_c 14.40613390 _cell_angle_alpha 86.54586748 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsCOF4 _chemical_formula_sum 'As4 C4 O4 F16' _cell_volume 583.39865183 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.18516100 0.53380000 0.88130000 1 As As1 1 0.68516100 0.46620000 0.61870000 1 As As2 1 0.81483900 0.46620000 0.11870000 1 As As3 1 0.31483900 0.53380000 0.38130000 1 C C4 1 0.27664600 0.19460900 0.12631900 1 C C5 1 0.77664600 0.80539100 0.37368100 1 C C6 1 0.72335400 0.80539100 0.87368100 1 C C7 1 0.22335400 0.19460900 0.62631900 1 O O8 1 0.16613100 0.23260000 0.07460200 1 O O9 1 0.66613100 0.76740000 0.42539800 1 O O10 1 0.83386900 0.76740000 0.92539800 1 O O11 1 0.33386900 0.23260000 0.57460200 1 F F12 1 0.18047200 0.72380300 0.77779600 1 F F13 1 0.68047200 0.27619700 0.72220400 1 F F14 1 0.81952800 0.27619700 0.22220400 1 F F15 1 0.31952800 0.72380300 0.27779600 1 F F16 1 0.03263800 0.29246600 0.84728600 1 F F17 1 0.53263800 0.70753400 0.65271400 1 F F18 1 0.96736200 0.70753400 0.15271400 1 F F19 1 0.46736200 0.29246600 0.34728600 1 F F20 1 0.37304500 0.36073600 0.86627500 1 F F21 1 0.87304500 0.63926400 0.63372500 1 F F22 1 0.62695500 0.63926400 0.13372500 1 F F23 1 0.12695500 0.36073600 0.36627500 1 F F24 1 0.27626000 0.76311400 0.95825600 1 F F25 1 0.77626000 0.23688600 0.54174400 1 F F26 1 0.72374000 0.23688600 0.04174400 1 F F27 1 0.22374000 0.76311400 0.45825600 1 " 554274,mp-554274,False,0.0,-1.6423899017145596,2002,"# generated using pymatgen data_CsMoIO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53607300 _cell_length_b 8.05007600 _cell_length_c 10.68408700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMoIO6 _chemical_formula_sum 'Cs4 Mo4 I4 O24' _cell_volume 648.16039876 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.37173800 0.48530600 0.12304900 1 Cs Cs1 1 0.87173800 0.51469400 0.87695100 1 Cs Cs2 1 0.87173800 0.01469400 0.62304900 1 Cs Cs3 1 0.37173800 0.98530600 0.37695100 1 Mo Mo4 1 0.59357000 0.49191600 0.47354200 1 Mo Mo5 1 0.09357000 0.50808500 0.52645800 1 Mo Mo6 1 0.09357000 0.00808400 0.97354200 1 Mo Mo7 1 0.59357000 0.99191500 0.02645800 1 I I8 1 0.42680000 0.27360000 0.73958000 1 I I9 1 0.92680000 0.72640000 0.26042000 1 I I10 1 0.92680000 0.22640000 0.23958000 1 I I11 1 0.42680000 0.77360000 0.76042000 1 O O12 1 0.54043700 0.63951100 0.35864700 1 O O13 1 0.04043700 0.36048900 0.64135300 1 O O14 1 0.04043700 0.86048900 0.85864700 1 O O15 1 0.54043700 0.13951100 0.14135300 1 O O16 1 0.62740800 0.30911000 0.38622200 1 O O17 1 0.12740800 0.69089000 0.61377800 1 O O18 1 0.12740800 0.19089000 0.88622200 1 O O19 1 0.62740800 0.80911000 0.11377800 1 O O20 1 0.33641600 0.44638700 0.51144600 1 O O21 1 0.83641600 0.55361300 0.48855400 1 O O22 1 0.83641600 0.05361300 0.01144600 1 O O23 1 0.33641600 0.94638700 0.98855400 1 O O24 1 0.41509300 0.07416600 0.65728800 1 O O25 1 0.91509300 0.92583400 0.34271200 1 O O26 1 0.91509300 0.42583400 0.15728800 1 O O27 1 0.41509300 0.57416600 0.84271200 1 O O28 1 0.62256900 0.36121200 0.65486700 1 O O29 1 0.12256900 0.63878800 0.34513300 1 O O30 1 0.12256900 0.13878800 0.15486700 1 O O31 1 0.62256900 0.86121200 0.84513300 1 O O32 1 0.55022900 0.21770500 0.88172500 1 O O33 1 0.05022900 0.78229500 0.11827500 1 O O34 1 0.05022900 0.28229500 0.38172500 1 O O35 1 0.55022900 0.71770500 0.61827500 1 " 1191957,mp-1191957,False,0.07374868215277797,-2.2577561948333327,2002,"# generated using pymatgen data_KU(TeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02697165 _cell_length_b 6.02697165 _cell_length_c 11.90853900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 100.02339574 _symmetry_Int_Tables_number 1 _chemical_formula_structural KU(TeO4)2 _chemical_formula_sum 'K2 U2 Te4 O16' _cell_volume 425.96795924 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 K K1 1 0.50000000 0.50000000 0.00000000 1 U U2 1 0.00000000 0.00000000 0.50000000 1 U U3 1 0.00000000 0.00000000 0.00000000 1 Te Te4 1 0.92892100 0.57610400 0.75000000 1 Te Te5 1 0.57610400 0.92892100 0.25000000 1 Te Te6 1 0.07107900 0.42389600 0.25000000 1 Te Te7 1 0.42389600 0.07107900 0.75000000 1 O O8 1 0.80861800 0.19138200 0.54475800 1 O O9 1 0.19138200 0.80861800 0.45524200 1 O O10 1 0.80861800 0.19138200 0.95524200 1 O O11 1 0.19138200 0.80861800 0.04475800 1 O O12 1 0.84183600 0.74717000 0.62929100 1 O O13 1 0.74717000 0.84183600 0.37070900 1 O O14 1 0.84183600 0.74717000 0.87070900 1 O O15 1 0.74717000 0.84183600 0.12929100 1 O O16 1 0.15816400 0.25283000 0.37070900 1 O O17 1 0.25283000 0.15816400 0.62929100 1 O O18 1 0.15816400 0.25283000 0.12929100 1 O O19 1 0.25283000 0.15816400 0.87070900 1 O O20 1 0.60698900 0.39301100 0.75000000 1 O O21 1 0.39301100 0.60698900 0.25000000 1 O O22 1 0.25672200 0.74327800 0.75000000 1 O O23 1 0.74327800 0.25672200 0.25000000 1 " 505791,mp-505791,False,0.0,-0.7096147452941182,2002,"# generated using pymatgen data_ReH8(Br3N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39211975 _cell_length_b 7.39211975 _cell_length_c 7.39211975 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ReH8(Br3N)2 _chemical_formula_sum 'Re1 H8 Br6 N2' _cell_volume 285.62221490 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.07867600 0.30710800 0.30710800 1 H H2 1 0.69289200 0.69289200 0.92132400 1 H H3 1 0.69289200 0.69289200 0.69289200 1 H H4 1 0.69289200 0.92132400 0.69289200 1 H H5 1 0.30710800 0.07867600 0.30710800 1 H H6 1 0.30710800 0.30710800 0.07867600 1 H H7 1 0.30710800 0.30710800 0.30710800 1 H H8 1 0.92132400 0.69289200 0.69289200 1 Br Br9 1 0.75900500 0.75900500 0.24099500 1 Br Br10 1 0.24099500 0.75900500 0.75900500 1 Br Br11 1 0.75900500 0.24099500 0.24099500 1 Br Br12 1 0.75900500 0.24099500 0.75900500 1 Br Br13 1 0.24099500 0.75900500 0.24099500 1 Br Br14 1 0.24099500 0.24099500 0.75900500 1 N N15 1 0.25000000 0.25000000 0.25000000 1 N N16 1 0.75000000 0.75000000 0.75000000 1 " 753181,mp-753181,False,0.026652720000002184,-1.6728206294444448,2002,"# generated using pymatgen data_SrCu2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72765900 _cell_length_b 4.07131100 _cell_length_c 10.91203500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu2O3 _chemical_formula_sum 'Sr2 Cu4 O6' _cell_volume 165.60605278 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.36659300 0.00000000 0.00000000 1 Sr Sr1 1 0.63340700 0.50000000 0.50000000 1 Cu Cu2 1 0.89517700 0.50000000 0.16499700 1 Cu Cu3 1 0.89517700 0.50000000 0.83500300 1 Cu Cu4 1 0.10482300 0.00000000 0.33500300 1 Cu Cu5 1 0.10482300 0.00000000 0.66499700 1 O O6 1 0.91511200 0.00000000 0.17344600 1 O O7 1 0.91511200 0.00000000 0.82655400 1 O O8 1 0.08488800 0.50000000 0.32655400 1 O O9 1 0.08488800 0.50000000 0.67344600 1 O O10 1 0.72959600 0.50000000 0.00000000 1 O O11 1 0.27040400 0.00000000 0.50000000 1 " 505794,mp-505794,False,0.0,-1.2253251756249999,2002,"# generated using pymatgen data_ScH6N2Cl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98595100 _cell_length_b 9.96861588 _cell_length_c 11.27976037 _cell_angle_alpha 105.48116582 _cell_angle_beta 90.65249889 _cell_angle_gamma 109.75714541 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH6N2Cl3 _chemical_formula_sum 'Sc4 H24 N8 Cl12' _cell_volume 707.97640736 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.31710300 0.22264100 0.30372900 1 Sc Sc1 1 0.68289700 0.77735900 0.69627100 1 Sc Sc2 1 0.16231700 0.80294500 0.19652300 1 Sc Sc3 1 0.83768300 0.19705500 0.80347700 1 H H4 1 0.29528300 0.79288800 0.95505700 1 H H5 1 0.70471700 0.20711200 0.04494300 1 H H6 1 0.29697600 0.55640300 0.13303700 1 H H7 1 0.70302400 0.44359700 0.86696300 1 H H8 1 0.22588800 0.72822000 0.41861800 1 H H9 1 0.77411200 0.27178000 0.58138200 1 H H10 1 0.65874800 0.47302400 0.29670700 1 H H11 1 0.34125200 0.52697600 0.70329300 1 H H12 1 0.25019700 0.90507500 0.45974100 1 H H13 1 0.74980300 0.09492500 0.54025900 1 H H14 1 0.21720100 0.93502000 0.00110200 1 H H15 1 0.78279900 0.06498000 0.99889800 1 H H16 1 0.66209200 0.46592400 0.44082400 1 H H17 1 0.33790800 0.53407600 0.55917600 1 H H18 1 0.46436500 0.68575400 0.24553700 1 H H19 1 0.53563500 0.31424600 0.75446300 1 H H20 1 0.04727600 0.76603600 0.94515400 1 H H21 1 0.95272400 0.23396400 0.05484600 1 H H22 1 0.47793200 0.69464000 0.10258300 1 H H23 1 0.52206800 0.30536000 0.89741700 1 H H24 1 0.75148400 0.35992100 0.33723700 1 H H25 1 0.24851600 0.64007900 0.66276300 1 H H26 1 0.02045400 0.77615200 0.42631100 1 H H27 1 0.97954600 0.22384800 0.57368900 1 N N28 1 0.63474100 0.40138900 0.35024100 1 N N29 1 0.36525900 0.59861100 0.64975900 1 N N30 1 0.18415500 0.82582700 0.99962100 1 N N31 1 0.81584500 0.17417300 0.00037900 1 N N32 1 0.16643300 0.80266400 0.40061300 1 N N33 1 0.83356700 0.19733600 0.59938700 1 N N34 1 0.37665200 0.66866100 0.16545800 1 N N35 1 0.62334800 0.33133900 0.83454200 1 Cl Cl36 1 0.99012200 0.99067900 0.24422800 1 Cl Cl37 1 0.00987800 0.00932100 0.75577200 1 Cl Cl38 1 0.14110800 0.40025100 0.34269400 1 Cl Cl39 1 0.85889200 0.59974900 0.65730600 1 Cl Cl40 1 0.49444000 0.02670300 0.25898500 1 Cl Cl41 1 0.50556000 0.97329700 0.74101500 1 Cl Cl42 1 0.86219400 0.58484000 0.13701200 1 Cl Cl43 1 0.13780600 0.41516000 0.86298800 1 Cl Cl44 1 0.33666800 0.22224900 0.52241500 1 Cl Cl45 1 0.66333200 0.77775100 0.47758500 1 Cl Cl46 1 0.34412800 0.22524200 0.08570100 1 Cl Cl47 1 0.65587200 0.77475800 0.91429900 1 " 1199129,mp-1199129,False,0.3544381856815786,-0.944386050789474,2002,"# generated using pymatgen data_V2I3NO13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.65689047 _cell_length_b 9.65689047 _cell_length_c 9.65689047 _cell_angle_alpha 131.60602129 _cell_angle_beta 112.70566994 _cell_angle_gamma 87.13389382 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2I3NO13 _chemical_formula_sum 'V4 I6 N2 O26' _cell_volume 592.75288000 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.85093600 0.65371500 0.76246900 1 V V1 1 0.14906400 0.91153200 0.80277900 1 V V2 1 0.60875300 0.41153200 0.76246900 1 V V3 1 0.39124700 0.15371500 0.80277900 1 I I4 1 0.24975500 0.55671100 0.78768100 1 I I5 1 0.75024500 0.53792600 0.30695600 1 I I6 1 0.73097100 0.03792600 0.78768100 1 I I7 1 0.26902900 0.05671100 0.30695600 1 I I8 1 0.97188300 0.77468500 0.24656700 1 I I9 1 0.02811700 0.27468500 0.80280200 1 N N10 1 0.33234400 0.54797500 0.38031900 1 N N11 1 0.66765600 0.04797500 0.21563000 1 O O12 1 0.34386300 0.76788600 0.07303100 1 O O13 1 0.65613700 0.72916800 0.42402400 1 O O14 1 0.80514500 0.22916800 0.07303100 1 O O15 1 0.19485500 0.26788600 0.42402400 1 O O16 1 0.00000000 0.82818300 0.82818300 1 O O17 1 0.50000000 0.32818300 0.82818300 1 O O18 1 0.90830300 0.98902900 0.39733200 1 O O19 1 0.09169700 0.48902900 0.08072600 1 O O20 1 0.97662400 0.79793500 0.06945700 1 O O21 1 0.02337600 0.09283300 0.82131100 1 O O22 1 0.77152200 0.59283300 0.06945700 1 O O23 1 0.22847800 0.29793500 0.82131100 1 O O24 1 0.71429100 0.76412800 0.77780900 1 O O25 1 0.28570900 0.06351800 0.04983700 1 O O26 1 0.51368100 0.56351800 0.77780900 1 O O27 1 0.48631900 0.26412800 0.04983700 1 O O28 1 0.76430800 0.45424200 0.71854900 1 O O29 1 0.23569200 0.95424200 0.68993400 1 O O30 1 0.21403000 0.67796700 0.69254700 1 O O31 1 0.78597000 0.47851700 0.46393700 1 O O32 1 0.51458000 0.97851700 0.69254700 1 O O33 1 0.48542000 0.17796700 0.46393700 1 O O34 1 0.04875600 0.48937000 0.73725500 1 O O35 1 0.95124400 0.68850000 0.44061500 1 O O36 1 0.74788500 0.18850000 0.73725500 1 O O37 1 0.25211500 0.98937000 0.44061500 1 " 6036,mp-6036,False,0.02726896550001623,-1.4716175570000005,2002,"# generated using pymatgen data_CaCu3(RuO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49460336 _cell_length_b 6.49460336 _cell_length_c 6.49460336 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCu3(RuO3)4 _chemical_formula_sum 'Ca1 Cu3 Ru4 O12' _cell_volume 210.88029892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.50000000 0.00000000 0.50000000 1 Cu Cu2 1 0.00000000 0.50000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.00000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000000 1 Ru Ru5 1 0.50000000 0.00000000 0.00000000 1 Ru Ru6 1 0.00000000 0.50000000 0.00000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.69363000 0.82771300 0.52134300 1 O O9 1 0.69363000 0.17228700 0.86591600 1 O O10 1 0.30637000 0.82771300 0.13408400 1 O O11 1 0.30637000 0.17228700 0.47865700 1 O O12 1 0.82771300 0.52134300 0.69363000 1 O O13 1 0.17228700 0.86591600 0.69363000 1 O O14 1 0.82771300 0.13408400 0.30637000 1 O O15 1 0.17228700 0.47865700 0.30637000 1 O O16 1 0.52134300 0.69363000 0.82771300 1 O O17 1 0.86591600 0.69363000 0.17228700 1 O O18 1 0.13408400 0.30637000 0.82771300 1 O O19 1 0.47865700 0.30637000 0.17228700 1 " 570890,mp-570890,False,0.0,-0.7239334583333333,2002,"# generated using pymatgen data_SmBiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76679700 _cell_length_b 7.37672200 _cell_length_c 8.05349900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmBiRh _chemical_formula_sum 'Sm4 Bi4 Rh4' _cell_volume 283.18789372 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.25000000 0.01089700 0.30052300 1 Sm Sm1 1 0.75000000 0.98910300 0.69947700 1 Sm Sm2 1 0.75000000 0.48910300 0.80052300 1 Sm Sm3 1 0.25000000 0.51089700 0.19947700 1 Bi Bi4 1 0.75000000 0.81231600 0.09031800 1 Bi Bi5 1 0.25000000 0.68768400 0.59031800 1 Bi Bi6 1 0.25000000 0.18768400 0.90968200 1 Bi Bi7 1 0.75000000 0.31231600 0.40968200 1 Rh Rh8 1 0.75000000 0.20744300 0.07860700 1 Rh Rh9 1 0.75000000 0.70744300 0.42139300 1 Rh Rh10 1 0.25000000 0.29255700 0.57860700 1 Rh Rh11 1 0.25000000 0.79255700 0.92139300 1 " 559643,mp-559643,False,0.0,-0.9937769943952456,2002,"# generated using pymatgen data_Rb2Mn(PS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.58576000 _cell_length_b 6.18305100 _cell_length_c 9.23473966 _cell_angle_alpha 56.31837980 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Mn(PS3)2 _chemical_formula_sum 'Rb4 Mn2 P4 S12' _cell_volume 597.99725353 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.32623200 0.20363600 0.52541400 1 Rb Rb1 1 0.67376800 0.79636400 0.47458600 1 Rb Rb2 1 0.82623200 0.79636400 0.97458600 1 Rb Rb3 1 0.17376800 0.20363600 0.02541400 1 Mn Mn4 1 0.50000000 0.50000000 0.00000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 P P6 1 0.46024700 0.84530700 0.12376800 1 P P7 1 0.03975300 0.84530700 0.62376800 1 P P8 1 0.96024700 0.15469300 0.37623200 1 P P9 1 0.53975300 0.15469300 0.87623200 1 S S10 1 0.07512200 0.03392300 0.74028500 1 S S11 1 0.66456200 0.27820200 0.95252700 1 S S12 1 0.06806200 0.44877600 0.25320200 1 S S13 1 0.92487800 0.96607700 0.25971500 1 S S14 1 0.42487800 0.03392300 0.24028500 1 S S15 1 0.33543800 0.72179800 0.04747300 1 S S16 1 0.43193800 0.44877600 0.75320200 1 S S17 1 0.56806200 0.55122400 0.24679800 1 S S18 1 0.57512200 0.96607700 0.75971500 1 S S19 1 0.16456200 0.72179800 0.54747300 1 S S20 1 0.93193800 0.55122400 0.74679800 1 S S21 1 0.83543800 0.27820200 0.45252700 1 " 18360,mp-18360,False,0.0,-0.7205183372222214,2002,"# generated using pymatgen data_Ca5P12Ir19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.68327444 _cell_length_b 12.68327444 _cell_length_c 4.00044200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000232 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5P12Ir19 _chemical_formula_sum 'Ca5 P12 Ir19' _cell_volume 557.31583092 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.18244100 0.50000000 1 Ca Ca1 1 0.81755900 0.81755900 0.50000000 1 Ca Ca2 1 0.18244100 0.00000000 0.50000000 1 Ca Ca3 1 0.66666700 0.33333300 0.00000000 1 Ca Ca4 1 0.33333300 0.66666700 0.00000000 1 P P5 1 0.48434300 0.31128000 0.50000000 1 P P6 1 0.81952100 0.00000000 0.00000000 1 P P7 1 0.18047900 0.18047900 0.00000000 1 P P8 1 0.00000000 0.81952100 0.00000000 1 P P9 1 0.35797100 0.00000000 0.00000000 1 P P10 1 0.68872000 0.17306400 0.50000000 1 P P11 1 0.82693600 0.51565700 0.50000000 1 P P12 1 0.51565700 0.82693600 0.50000000 1 P P13 1 0.17306400 0.68872000 0.50000000 1 P P14 1 0.31128000 0.48434300 0.50000000 1 P P15 1 0.00000000 0.35797100 0.00000000 1 P P16 1 0.64202900 0.64202900 0.00000000 1 Ir Ir17 1 0.80248500 0.18063600 0.00000000 1 Ir Ir18 1 0.37815000 0.19751500 0.00000000 1 Ir Ir19 1 0.63871700 0.50819700 0.50000000 1 Ir Ir20 1 0.86948000 0.36128300 0.50000000 1 Ir Ir21 1 0.36128300 0.86948000 0.50000000 1 Ir Ir22 1 0.50819700 0.63871700 0.50000000 1 Ir Ir23 1 0.13052000 0.49180300 0.50000000 1 Ir Ir24 1 0.81936400 0.62185000 0.00000000 1 Ir Ir25 1 0.62185000 0.81936400 0.00000000 1 Ir Ir26 1 0.18063600 0.80248500 0.00000000 1 Ir Ir27 1 0.19751500 0.37815000 0.00000000 1 Ir Ir28 1 0.00000000 0.71272300 0.50000000 1 Ir Ir29 1 0.28727700 0.28727700 0.50000000 1 Ir Ir30 1 0.71272300 0.00000000 0.50000000 1 Ir Ir31 1 0.00000000 0.53848200 0.00000000 1 Ir Ir32 1 0.46151800 0.46151800 0.00000000 1 Ir Ir33 1 0.53848200 0.00000000 0.00000000 1 Ir Ir34 1 0.00000000 0.00000000 0.00000000 1 Ir Ir35 1 0.49180300 0.13052000 0.50000000 1 " 30227,mp-30227,False,0.0,-1.7850154183333333,2002,"# generated using pymatgen data_Rb2WCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25371774 _cell_length_b 7.25371774 _cell_length_c 7.25371774 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2WCl6 _chemical_formula_sum 'Rb2 W1 Cl6' _cell_volume 269.87767359 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.25000000 0.25000000 1 Rb Rb1 1 0.75000000 0.75000000 0.75000000 1 W W2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.23371500 0.23371500 0.76628500 1 Cl Cl4 1 0.23371500 0.76628500 0.23371500 1 Cl Cl5 1 0.76628500 0.23371500 0.76628500 1 Cl Cl6 1 0.76628500 0.76628500 0.23371500 1 Cl Cl7 1 0.76628500 0.23371500 0.23371500 1 Cl Cl8 1 0.23371500 0.76628500 0.76628500 1 " 5724,mp-5724,False,0.003105851666660442,-3.1176947472222216,2002,"# generated using pymatgen data_AlPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46243000 _cell_length_b 5.10648700 _cell_length_c 5.13272986 _cell_angle_alpha 61.19470663 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPO4 _chemical_formula_sum 'Al2 P2 O8' _cell_volume 194.35682226 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.06730800 0.60253100 0.64721300 1 Al Al1 1 0.56730800 0.39746900 0.35278700 1 P P2 1 0.44180200 0.72560100 0.69450300 1 P P3 1 0.94180200 0.27439900 0.30549700 1 O O4 1 0.54704500 0.53754600 0.60279700 1 O O5 1 0.04704500 0.46245400 0.39720300 1 O O6 1 0.46577000 0.05986000 0.48019400 1 O O7 1 0.96577000 0.94014000 0.51980600 1 O O8 1 0.26788600 0.64845500 0.68597600 1 O O9 1 0.76788600 0.35154500 0.31402400 1 O O10 1 0.98689000 0.34135100 0.98925600 1 O O11 1 0.48689000 0.65864900 0.01074400 1 " 4156,mp-4156,False,0.0,-3.0402037461111107,2002,"# generated using pymatgen data_Li2ZrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32329242 _cell_length_b 5.32329242 _cell_length_c 5.46143587 _cell_angle_alpha 78.87967751 _cell_angle_beta 78.87967751 _cell_angle_gamma 118.40413250 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZrO3 _chemical_formula_sum 'Li4 Zr2 O6' _cell_volume 126.10426640 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.74172800 0.25827200 0.25000000 1 Li Li1 1 0.25827200 0.74172800 0.75000000 1 Li Li2 1 0.42405200 0.57594800 0.25000000 1 Li Li3 1 0.57594800 0.42405200 0.75000000 1 Zr Zr4 1 0.09094700 0.90905300 0.25000000 1 Zr Zr5 1 0.90905300 0.09094700 0.75000000 1 O O6 1 0.50000000 0.00000000 0.00000000 1 O O7 1 0.15462500 0.30635400 0.98721500 1 O O8 1 0.30635400 0.15462500 0.48721500 1 O O9 1 0.84537500 0.69364600 0.01278500 1 O O10 1 0.69364600 0.84537500 0.51278500 1 O O11 1 0.00000000 0.50000000 0.50000000 1 " 554119,mp-554119,False,0.0,-0.8060996770156255,2002,"# generated using pymatgen data_KSnAsS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59662400 _cell_length_b 8.33849000 _cell_length_c 14.15302700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSnAsS5 _chemical_formula_sum 'K4 Sn4 As4 S20' _cell_volume 896.51462502 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.89419300 0.83954800 1 K K1 1 0.50000000 0.60580700 0.33954800 1 K K2 1 0.50000000 0.39419300 0.66045200 1 K K3 1 0.50000000 0.10580700 0.16045200 1 Sn Sn4 1 0.73213100 0.00000000 0.50000000 1 Sn Sn5 1 0.73213100 0.50000000 0.00000000 1 Sn Sn6 1 0.26786900 0.50000000 0.00000000 1 Sn Sn7 1 0.26786900 0.00000000 0.50000000 1 As As8 1 0.00000000 0.69673500 0.77792000 1 As As9 1 0.00000000 0.80326500 0.27792000 1 As As10 1 0.00000000 0.30326500 0.22208000 1 As As11 1 0.00000000 0.19673500 0.72208000 1 S S12 1 0.00000000 0.71381900 0.02282700 1 S S13 1 0.23476000 0.54799900 0.81805500 1 S S14 1 0.00000000 0.78618100 0.52282700 1 S S15 1 0.50000000 0.20811600 0.46309700 1 S S16 1 0.76524000 0.04799900 0.68194500 1 S S17 1 0.23476000 0.95200100 0.31805500 1 S S18 1 0.76524000 0.54799900 0.81805500 1 S S19 1 0.00000000 0.86468800 0.91044700 1 S S20 1 0.00000000 0.36468800 0.58955300 1 S S21 1 0.00000000 0.28618100 0.97717300 1 S S22 1 0.76524000 0.95200100 0.31805500 1 S S23 1 0.00000000 0.13531200 0.08955300 1 S S24 1 0.76524000 0.45200100 0.18194500 1 S S25 1 0.50000000 0.29188400 0.96309700 1 S S26 1 0.23476000 0.45200100 0.18194500 1 S S27 1 0.00000000 0.21381900 0.47717300 1 S S28 1 0.50000000 0.70811600 0.03690300 1 S S29 1 0.23476000 0.04799900 0.68194500 1 S S30 1 0.50000000 0.79188400 0.53690300 1 S S31 1 0.00000000 0.63531200 0.41044700 1 " 17085,mp-17085,False,0.0,-3.8595842233333335,2002,"# generated using pymatgen data_Rb2Zr3OF12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.10048937 _cell_length_b 11.10048937 _cell_length_c 11.10048925 _cell_angle_alpha 41.47961411 _cell_angle_beta 41.47961411 _cell_angle_gamma 41.47961243 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Zr3OF12 _chemical_formula_sum 'Rb4 Zr6 O2 F24' _cell_volume 542.24832957 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Rb Rb1 1 0.50000000 0.50000000 0.50000000 1 Rb Rb2 1 0.13805700 0.13805700 0.13805700 1 Rb Rb3 1 0.86194300 0.86194300 0.86194300 1 Zr Zr4 1 0.57580800 0.57580800 0.02908900 1 Zr Zr5 1 0.02908900 0.57580800 0.57580800 1 Zr Zr6 1 0.57580800 0.02908900 0.57580800 1 Zr Zr7 1 0.42419200 0.97091100 0.42419200 1 Zr Zr8 1 0.97091100 0.42419200 0.42419200 1 Zr Zr9 1 0.42419200 0.42419200 0.97091100 1 O O10 1 0.28662700 0.28662700 0.28662700 1 O O11 1 0.71337300 0.71337300 0.71337300 1 F F12 1 0.37084600 0.70684600 0.70684600 1 F F13 1 0.70684600 0.37084600 0.70684600 1 F F14 1 0.70684600 0.70684600 0.37084600 1 F F15 1 0.62915400 0.29315400 0.29315400 1 F F16 1 0.29315400 0.62915400 0.29315400 1 F F17 1 0.29315400 0.29315400 0.62915400 1 F F18 1 0.08959400 0.59772900 0.08959400 1 F F19 1 0.08959400 0.08959400 0.59772900 1 F F20 1 0.00000000 0.35214600 0.64785400 1 F F21 1 0.35214600 0.64785400 0.00000000 1 F F22 1 0.64785400 0.00000000 0.35214600 1 F F23 1 0.00000000 0.64785400 0.35214600 1 F F24 1 0.64785400 0.35214600 0.00000000 1 F F25 1 0.35214600 0.00000000 0.64785400 1 F F26 1 0.08361900 0.64811900 0.64811900 1 F F27 1 0.64811900 0.64811900 0.08361900 1 F F28 1 0.64811900 0.08361900 0.64811900 1 F F29 1 0.35188100 0.91638100 0.35188100 1 F F30 1 0.91638100 0.35188100 0.35188100 1 F F31 1 0.35188100 0.35188100 0.91638100 1 F F32 1 0.91040600 0.40227100 0.91040600 1 F F33 1 0.40227100 0.91040600 0.91040600 1 F F34 1 0.91040600 0.91040600 0.40227100 1 F F35 1 0.59772900 0.08959400 0.08959400 1 " 22647,mp-22647,False,0.0,-2.790321501944445,2002,"# generated using pymatgen data_TmCrO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92039398 _cell_length_b 5.92039398 _cell_length_c 5.92039398 _cell_angle_alpha 106.08826552 _cell_angle_beta 106.08826552 _cell_angle_gamma 116.47224567 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmCrO4 _chemical_formula_sum 'Tm2 Cr2 O8' _cell_volume 157.93616040 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.50000000 0.50000000 0.00000000 1 Tm Tm1 1 0.75000000 0.25000000 0.50000000 1 Cr Cr2 1 0.25000000 0.75000000 0.50000000 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.82289900 0.00867300 0.18577400 1 O O5 1 0.88712400 0.57289900 0.31422600 1 O O6 1 0.25867300 0.57289900 0.68577400 1 O O7 1 0.82289900 0.63712400 0.81422600 1 O O8 1 0.36287600 0.17710100 0.18577400 1 O O9 1 0.42710100 0.74132700 0.31422600 1 O O10 1 0.42710100 0.11287600 0.68577400 1 O O11 1 0.99132700 0.17710100 0.81422600 1 " 1071868,mp-1071868,False,1.1629511857777777,0.7915378040000002,2002,"# generated using pymatgen data_KN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61596058 _cell_length_b 5.61596058 _cell_length_c 5.63187900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.40058484 _symmetry_Int_Tables_number 1 _chemical_formula_structural KN2 _chemical_formula_sum 'K2 N4' _cell_volume 90.41636409 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.12492700 0.87507300 0.78045500 1 K K1 1 0.87507300 0.12492700 0.28045500 1 N N2 1 0.14024900 0.85975100 0.28392600 1 N N3 1 0.85975100 0.14024900 0.78392600 1 N N4 1 0.38717600 0.61282400 0.81261900 1 N N5 1 0.61282400 0.38717600 0.31261900 1 " 1199155,mp-1199155,False,0.208764153152174,-1.3539367359173544,2002,"# generated using pymatgen data_Mn4Se4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.43167300 _cell_length_b 9.25752688 _cell_length_c 9.54195783 _cell_angle_alpha 117.21642940 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn4Se4O15 _chemical_formula_sum 'Mn8 Se8 O30' _cell_volume 662.34967331 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.97379600 0.31866900 0.01343400 1 Mn Mn1 1 0.47379600 0.68133100 0.98656600 1 Mn Mn2 1 0.36963900 0.33467600 0.01638700 1 Mn Mn3 1 0.86963900 0.66532400 0.98361300 1 Mn Mn4 1 0.97052400 0.04663600 0.33631900 1 Mn Mn5 1 0.47052400 0.95336400 0.66368100 1 Mn Mn6 1 0.37564500 0.04397900 0.35766900 1 Mn Mn7 1 0.87564500 0.95602100 0.64233100 1 Se Se8 1 0.17785500 0.25144200 0.67309700 1 Se Se9 1 0.67785500 0.74855800 0.32690300 1 Se Se10 1 0.18006200 0.38023100 0.35817900 1 Se Se11 1 0.68006200 0.61976900 0.64182100 1 Se Se12 1 0.66620900 0.31618400 0.74996900 1 Se Se13 1 0.16620900 0.68381600 0.25003100 1 Se Se14 1 0.79626900 0.04362600 0.02216700 1 Se Se15 1 0.29626900 0.95637400 0.97783300 1 O O16 1 0.17650600 0.27870900 0.86598300 1 O O17 1 0.67650600 0.72129100 0.13401700 1 O O18 1 0.18431600 0.32168000 0.14950800 1 O O19 1 0.68431600 0.67832000 0.85049200 1 O O20 1 0.84016300 0.24139000 0.15269000 1 O O21 1 0.34016300 0.75861000 0.84731000 1 O O22 1 0.92560200 0.04647800 0.87724900 1 O O23 1 0.42560200 0.95352200 0.12275100 1 O O24 1 0.80595400 0.39720700 0.89855300 1 O O25 1 0.30595400 0.60279300 0.10144700 1 O O26 1 0.49002800 0.39258300 0.85615900 1 O O27 1 0.99002800 0.60741700 0.14384100 1 O O28 1 0.91053900 0.93358100 0.09743700 1 O O29 1 0.41053900 0.06641900 0.90256300 1 O O30 1 0.17635700 0.18288400 0.35053800 1 O O31 1 0.67635700 0.81711600 0.64946200 1 O O32 1 0.31816800 0.09383600 0.58972700 1 O O33 1 0.81816800 0.90616400 0.41027300 1 O O34 1 0.16285100 0.88600300 0.28202200 1 O O35 1 0.66285100 0.11399700 0.71797800 1 O O36 1 0.00214200 0.14488600 0.60565100 1 O O37 1 0.50214200 0.85511400 0.39434900 1 O O38 1 0.36631700 0.43907200 0.40963900 1 O O39 1 0.86631700 0.56092800 0.59036100 1 O O40 1 0.52139600 0.37964900 0.15309500 1 O O41 1 0.02139600 0.62035100 0.84690500 1 O O42 1 0.83996400 0.20868900 0.38007700 1 O O43 1 0.33996400 0.79131100 0.61992300 1 O O44 1 0.52049800 0.19551200 0.42003900 1 O O45 1 0.02049800 0.80448800 0.57996100 1 " 6040,mp-6040,False,0.0,-3.1171389942708334,2002,"# generated using pymatgen data_BaBPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22841523 _cell_length_b 7.22841523 _cell_length_c 7.06308600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999298 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBPO5 _chemical_formula_sum 'Ba3 B3 P3 O15' _cell_volume 319.60336382 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.60657500 0.00000000 0.66666700 1 Ba Ba1 1 0.39342500 0.39342500 0.00000000 1 Ba Ba2 1 0.00000000 0.60657500 0.33333300 1 B B3 1 0.90716300 0.90716300 0.00000000 1 B B4 1 0.00000000 0.09283700 0.33333300 1 B B5 1 0.09283700 0.00000000 0.66666700 1 P P6 1 0.61234600 0.00000000 0.16666700 1 P P7 1 0.38765400 0.38765400 0.50000000 1 P P8 1 0.00000000 0.61234600 0.83333300 1 O O9 1 0.96037100 0.96037100 0.50000000 1 O O10 1 0.03962900 0.00000000 0.16666700 1 O O11 1 0.00000000 0.03962900 0.83333300 1 O O12 1 0.43189600 0.85740400 0.29903800 1 O O13 1 0.14259600 0.57449200 0.96570400 1 O O14 1 0.42550800 0.56810400 0.63237100 1 O O15 1 0.13855600 0.81813100 0.70281300 1 O O16 1 0.18186900 0.32042600 0.36948000 1 O O17 1 0.67957400 0.86144400 0.03614600 1 O O18 1 0.32042600 0.18186900 0.63052000 1 O O19 1 0.86144400 0.67957400 0.96385400 1 O O20 1 0.81813100 0.13855600 0.29718700 1 O O21 1 0.85740400 0.43189600 0.70096200 1 O O22 1 0.56810400 0.42550800 0.36762900 1 O O23 1 0.57449200 0.14259600 0.03429600 1 " 1199137,mp-1199137,False,0.010870284305552147,-0.6838766724603167,2002,"# generated using pymatgen data_P2H12C4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55350708 _cell_length_b 6.55350708 _cell_length_c 13.12450254 _cell_angle_alpha 79.43263857 _cell_angle_beta 79.43263857 _cell_angle_gamma 95.90931387 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2H12C4O3 _chemical_formula_sum 'P4 H24 C8 O6' _cell_volume 539.25089626 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.11403100 0.83820300 0.14457700 1 P P1 1 0.16179700 0.88596900 0.35542300 1 P P2 1 0.88596900 0.16179700 0.85542300 1 P P3 1 0.83820300 0.11403100 0.64457700 1 H H4 1 0.25991200 0.54416200 0.08576400 1 H H5 1 0.45583800 0.74008800 0.41423600 1 H H6 1 0.74008800 0.45583800 0.91423600 1 H H7 1 0.54416200 0.25991200 0.58576400 1 H H8 1 0.20852500 0.73492000 0.98065300 1 H H9 1 0.26508000 0.79147500 0.51934700 1 H H10 1 0.79147500 0.26508000 0.01934700 1 H H11 1 0.73492000 0.20852500 0.48065300 1 H H12 1 0.43485700 0.78592700 0.03496200 1 H H13 1 0.21407300 0.56514300 0.46503800 1 H H14 1 0.56514300 0.21407300 0.96503800 1 H H15 1 0.78592700 0.43485700 0.53496200 1 H H16 1 0.79084800 0.69499500 0.11089900 1 H H17 1 0.30500500 0.20915200 0.38910100 1 H H18 1 0.20915200 0.30500500 0.88910100 1 H H19 1 0.69499500 0.79084800 0.61089900 1 H H20 1 0.87182200 0.51806500 0.21252900 1 H H21 1 0.48193500 0.12817800 0.28747100 1 H H22 1 0.12817800 0.48193500 0.78747100 1 H H23 1 0.51806500 0.87182200 0.71252900 1 H H24 1 0.75966700 0.74388700 0.24283700 1 H H25 1 0.25611300 0.24033300 0.25716300 1 H H26 1 0.24033300 0.25611300 0.75716300 1 H H27 1 0.74388700 0.75966700 0.74283700 1 C C28 1 0.27065900 0.71266800 0.05359000 1 C C29 1 0.28733200 0.72934100 0.44641000 1 C C30 1 0.72934100 0.28733200 0.94641000 1 C C31 1 0.71266800 0.27065900 0.55359000 1 C C32 1 0.85849000 0.68261200 0.18197700 1 C C33 1 0.31738800 0.14151000 0.31802300 1 C C34 1 0.14151000 0.31738800 0.81802300 1 C C35 1 0.68261200 0.85849000 0.68197700 1 O O36 1 0.21727500 0.78272500 0.25000000 1 O O37 1 0.78272500 0.21727500 0.75000000 1 O O38 1 0.11632100 0.06745700 0.10791000 1 O O39 1 0.93254300 0.88367900 0.39209000 1 O O40 1 0.88367900 0.93254300 0.89209000 1 O O41 1 0.06745700 0.11632100 0.60791000 1 " 505712,mp-505712,False,0.0,-1.6475107749937135,2002,"# generated using pymatgen data_CsHoZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41101690 _cell_length_b 8.41101690 _cell_length_c 11.00257000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.28265541 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHoZnSe3 _chemical_formula_sum 'Cs2 Ho2 Zn2 Se6' _cell_volume 374.00258717 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25789000 0.74211000 0.75000000 1 Cs Cs1 1 0.74211000 0.25789000 0.25000000 1 Ho Ho2 1 0.00000000 0.00000000 0.00000000 1 Ho Ho3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53966200 0.46033800 0.75000000 1 Zn Zn5 1 0.46033800 0.53966200 0.25000000 1 Se Se6 1 0.61578700 0.38421300 0.94232600 1 Se Se7 1 0.38421300 0.61578700 0.05767400 1 Se Se8 1 0.38421300 0.61578700 0.44232600 1 Se Se9 1 0.61578700 0.38421300 0.55767400 1 Se Se10 1 0.94633200 0.05366800 0.75000000 1 Se Se11 1 0.05366800 0.94633200 0.25000000 1 " 30231,mp-30231,False,0.0,-1.9096354766666668,2002,"# generated using pymatgen data_RbGaCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27930000 _cell_length_b 9.58869900 _cell_length_c 11.43947900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGaCl4 _chemical_formula_sum 'Rb4 Ga4 Cl16' _cell_volume 798.46438497 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.82707900 0.68226200 1 Rb Rb1 1 0.25000000 0.17292100 0.31773800 1 Rb Rb2 1 0.25000000 0.32707900 0.81773800 1 Rb Rb3 1 0.75000000 0.67292100 0.18226200 1 Ga Ga4 1 0.25000000 0.81121500 0.93268100 1 Ga Ga5 1 0.75000000 0.18878500 0.06731900 1 Ga Ga6 1 0.75000000 0.31121500 0.56731900 1 Ga Ga7 1 0.25000000 0.68878500 0.43268100 1 Cl Cl8 1 0.25000000 0.92131300 0.10048200 1 Cl Cl9 1 0.75000000 0.07868700 0.89951800 1 Cl Cl10 1 0.75000000 0.42131300 0.39951800 1 Cl Cl11 1 0.25000000 0.57868700 0.60048200 1 Cl Cl12 1 0.25000000 0.95375100 0.78234700 1 Cl Cl13 1 0.75000000 0.04624900 0.21765300 1 Cl Cl14 1 0.75000000 0.45375100 0.71765300 1 Cl Cl15 1 0.25000000 0.54624900 0.28234700 1 Cl Cl16 1 0.49518100 0.82441800 0.42118600 1 Cl Cl17 1 0.99518100 0.17558200 0.57881400 1 Cl Cl18 1 0.50481900 0.32441800 0.07881400 1 Cl Cl19 1 0.00481900 0.67558200 0.92118600 1 Cl Cl20 1 0.50481900 0.17558200 0.57881400 1 Cl Cl21 1 0.00481900 0.82441800 0.42118600 1 Cl Cl22 1 0.49518100 0.67558200 0.92118600 1 Cl Cl23 1 0.99518100 0.32441800 0.07881400 1 " 1202464,mp-1202464,False,0.06732732433397359,-2.354642055654761,2002,"# generated using pymatgen data_Eu5V3S6O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73496200 _cell_length_b 10.21311300 _cell_length_c 18.00732900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu5V3S6O7 _chemical_formula_sum 'Eu10 V6 S12 O14' _cell_volume 686.90017024 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.50000000 0.46986600 0.88763200 1 Eu Eu1 1 0.50000000 0.46986600 0.11236800 1 Eu Eu2 1 0.00000000 0.53013400 0.61236800 1 Eu Eu3 1 0.00000000 0.53013400 0.38763200 1 Eu Eu4 1 0.00000000 0.72293300 0.00000000 1 Eu Eu5 1 0.50000000 0.27706700 0.50000000 1 Eu Eu6 1 0.00000000 0.08788200 0.83674300 1 Eu Eu7 1 0.00000000 0.08788200 0.16325700 1 Eu Eu8 1 0.50000000 0.91211800 0.66325700 1 Eu Eu9 1 0.50000000 0.91211800 0.33674300 1 V V10 1 0.00000000 0.74676100 0.80622200 1 V V11 1 0.00000000 0.74676100 0.19377800 1 V V12 1 0.50000000 0.25323900 0.69377800 1 V V13 1 0.50000000 0.25323900 0.30622200 1 V V14 1 0.50000000 0.18469800 0.00000000 1 V V15 1 0.00000000 0.81530200 0.50000000 1 S S16 1 0.00000000 0.35730600 0.00000000 1 S S17 1 0.50000000 0.64269400 0.50000000 1 S S18 1 0.50000000 0.64822500 0.73521300 1 S S19 1 0.50000000 0.64822500 0.26478700 1 S S20 1 0.00000000 0.35177500 0.76478700 1 S S21 1 0.00000000 0.35177500 0.23521300 1 S S22 1 0.00000000 0.03279900 0.00000000 1 S S23 1 0.50000000 0.96720100 0.50000000 1 S S24 1 0.50000000 0.85302600 0.88212900 1 S S25 1 0.50000000 0.85302600 0.11787100 1 S S26 1 0.00000000 0.14697400 0.61787100 1 S S27 1 0.00000000 0.14697400 0.38212900 1 O O28 1 0.50000000 0.59276600 0.00000000 1 O O29 1 0.00000000 0.40723400 0.50000000 1 O O30 1 0.00000000 0.61246800 0.87556100 1 O O31 1 0.00000000 0.61246800 0.12443900 1 O O32 1 0.50000000 0.38753200 0.62443900 1 O O33 1 0.50000000 0.38753200 0.37556100 1 O O34 1 0.00000000 0.89400100 0.74967300 1 O O35 1 0.00000000 0.89400100 0.25032700 1 O O36 1 0.50000000 0.10599900 0.75032700 1 O O37 1 0.50000000 0.10599900 0.24967300 1 O O38 1 0.50000000 0.20651900 0.89888700 1 O O39 1 0.50000000 0.20651900 0.10111300 1 O O40 1 0.00000000 0.79348100 0.60111300 1 O O41 1 0.00000000 0.79348100 0.39888700 1 " 18640,mp-18640,False,0.0013814479166658344,-3.0185587447222226,2002,"# generated using pymatgen data_LiTi2(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61194411 _cell_length_b 8.61194411 _cell_length_c 8.61194390 _cell_angle_alpha 60.08291598 _cell_angle_beta 60.08291598 _cell_angle_gamma 60.08290840 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi2(PO4)3 _chemical_formula_sum 'Li2 Ti4 P6 O24' _cell_volume 452.48461485 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.50000000 0.50000000 0.50000000 1 Ti Ti2 1 0.14145500 0.14145500 0.14145500 1 Ti Ti3 1 0.64145500 0.64145500 0.64145500 1 Ti Ti4 1 0.85854500 0.85854500 0.85854500 1 Ti Ti5 1 0.35854500 0.35854500 0.35854500 1 P P6 1 0.54053400 0.25000000 0.95946600 1 P P7 1 0.75000000 0.04053400 0.45946600 1 P P8 1 0.45946600 0.75000000 0.04053400 1 P P9 1 0.04053400 0.45946600 0.75000000 1 P P10 1 0.25000000 0.95946600 0.54053400 1 P P11 1 0.95946600 0.54053400 0.25000000 1 O O12 1 0.00199600 0.37587900 0.19293500 1 O O13 1 0.41583700 0.76888300 0.55655000 1 O O14 1 0.55655000 0.41583700 0.76888300 1 O O15 1 0.76888300 0.55655000 0.41583700 1 O O16 1 0.08416300 0.94345000 0.73111700 1 O O17 1 0.73111700 0.08416300 0.94345000 1 O O18 1 0.94345000 0.73111700 0.08416300 1 O O19 1 0.58416300 0.23111700 0.44345000 1 O O20 1 0.44345000 0.58416300 0.23111700 1 O O21 1 0.23111700 0.44345000 0.58416300 1 O O22 1 0.99800400 0.62412100 0.80706500 1 O O23 1 0.37587900 0.19293500 0.00199600 1 O O24 1 0.19293500 0.00199600 0.37587900 1 O O25 1 0.12412100 0.49800400 0.30706500 1 O O26 1 0.49800400 0.30706500 0.12412100 1 O O27 1 0.30706500 0.12412100 0.49800400 1 O O28 1 0.62412100 0.80706500 0.99800400 1 O O29 1 0.26888300 0.91583700 0.05655000 1 O O30 1 0.80706500 0.99800400 0.62412100 1 O O31 1 0.87587900 0.50199600 0.69293500 1 O O32 1 0.50199600 0.69293500 0.87587900 1 O O33 1 0.69293500 0.87587900 0.50199600 1 O O34 1 0.05655000 0.26888300 0.91583700 1 O O35 1 0.91583700 0.05655000 0.26888300 1 " 30203,mp-30203,False,0.012151069203703457,-0.6938617787962968,2002,"# generated using pymatgen data_Sc6AgTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86418500 _cell_length_b 10.78862500 _cell_length_c 20.48672800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc6AgTe2 _chemical_formula_sum 'Sc24 Ag4 Te8' _cell_volume 854.07617973 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.25000000 0.39090400 0.98989400 1 Sc Sc1 1 0.75000000 0.60909600 0.01010600 1 Sc Sc2 1 0.75000000 0.89090400 0.51010600 1 Sc Sc3 1 0.25000000 0.10909600 0.48989400 1 Sc Sc4 1 0.25000000 0.93264500 0.63825400 1 Sc Sc5 1 0.75000000 0.06735500 0.36174600 1 Sc Sc6 1 0.75000000 0.43264500 0.86174600 1 Sc Sc7 1 0.25000000 0.56735500 0.13825400 1 Sc Sc8 1 0.25000000 0.87707900 0.02920400 1 Sc Sc9 1 0.75000000 0.12292100 0.97079600 1 Sc Sc10 1 0.75000000 0.37707900 0.47079600 1 Sc Sc11 1 0.25000000 0.62292100 0.52920400 1 Sc Sc12 1 0.25000000 0.82850800 0.39257700 1 Sc Sc13 1 0.75000000 0.17149200 0.60742300 1 Sc Sc14 1 0.75000000 0.32850800 0.10742300 1 Sc Sc15 1 0.25000000 0.67149200 0.89257700 1 Sc Sc16 1 0.25000000 0.53695300 0.33825800 1 Sc Sc17 1 0.75000000 0.46304700 0.66174200 1 Sc Sc18 1 0.75000000 0.03695300 0.16174200 1 Sc Sc19 1 0.25000000 0.96304700 0.83825800 1 Sc Sc20 1 0.25000000 0.24913000 0.23045700 1 Sc Sc21 1 0.75000000 0.75087000 0.76954300 1 Sc Sc22 1 0.75000000 0.74913000 0.26954300 1 Sc Sc23 1 0.25000000 0.25087000 0.73045700 1 Ag Ag24 1 0.25000000 0.14220900 0.07602000 1 Ag Ag25 1 0.75000000 0.85779100 0.92398000 1 Ag Ag26 1 0.75000000 0.64220900 0.42398000 1 Ag Ag27 1 0.25000000 0.35779100 0.57602000 1 Te Te28 1 0.25000000 0.22615300 0.87318100 1 Te Te29 1 0.75000000 0.77384700 0.12681900 1 Te Te30 1 0.75000000 0.72615300 0.62681900 1 Te Te31 1 0.25000000 0.27384700 0.37318100 1 Te Te32 1 0.25000000 0.53534700 0.76499000 1 Te Te33 1 0.75000000 0.46465300 0.23501000 1 Te Te34 1 0.75000000 0.03534700 0.73501000 1 Te Te35 1 0.25000000 0.96465300 0.26499000 1 " 1072327,mp-1072327,False,0.18820372833333643,-2.179279935451389,2002,"# generated using pymatgen data_Sr2GdS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10148900 _cell_length_b 4.10148900 _cell_length_c 14.05459200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GdS3 _chemical_formula_sum 'Sr2 Gd1 S3' _cell_volume 236.42932644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.20534600 1 Sr Sr1 1 0.00000000 0.00000000 0.79465400 1 Gd Gd2 1 0.50000000 0.50000000 0.00000000 1 S S3 1 0.50000000 0.50000000 0.20775300 1 S S4 1 0.50000000 0.50000000 0.79224700 1 S S5 1 0.00000000 0.00000000 0.00000000 1 " 5634,mp-5634,False,0.0,-4.157995459166667,2002,"# generated using pymatgen data_NdOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02443595 _cell_length_b 7.02443595 _cell_length_c 7.02443637 _cell_angle_alpha 32.97729907 _cell_angle_beta 32.97729907 _cell_angle_gamma 32.97729392 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdOF _chemical_formula_sum 'Nd2 O2 F2' _cell_volume 91.38053485 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.25846100 0.25846100 0.25846100 1 Nd Nd1 1 0.74153900 0.74153900 0.74153900 1 O O2 1 0.37802600 0.37802600 0.37802600 1 O O3 1 0.62197400 0.62197400 0.62197400 1 F F4 1 0.13004400 0.13004400 0.13004400 1 F F5 1 0.86995600 0.86995600 0.86995600 1 " 30232,mp-30232,False,0.0,-1.629485608214285,2002,"# generated using pymatgen data_Tb3SiBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.10300560 _cell_length_b 10.10300560 _cell_length_c 10.10300560 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3SiBr3 _chemical_formula_sum 'Tb12 Si4 Br12' _cell_volume 793.83435446 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.26258100 0.01258100 0.02516300 1 Tb Tb1 1 0.02516300 0.26258100 0.01258100 1 Tb Tb2 1 0.48741900 0.75000000 0.01258100 1 Tb Tb3 1 0.75000000 0.23741900 0.26258100 1 Tb Tb4 1 0.01258100 0.02516300 0.26258100 1 Tb Tb5 1 0.01258100 0.48741900 0.75000000 1 Tb Tb6 1 0.23741900 0.26258100 0.75000000 1 Tb Tb7 1 0.26258100 0.75000000 0.23741900 1 Tb Tb8 1 0.23741900 0.47483700 0.48741900 1 Tb Tb9 1 0.47483700 0.48741900 0.23741900 1 Tb Tb10 1 0.75000000 0.01258100 0.48741900 1 Tb Tb11 1 0.48741900 0.23741900 0.47483700 1 Si Si12 1 0.00000000 0.25000000 0.50000000 1 Si Si13 1 0.25000000 0.50000000 0.00000000 1 Si Si14 1 0.50000000 0.00000000 0.25000000 1 Si Si15 1 0.25000000 0.25000000 0.25000000 1 Br Br16 1 0.75462600 0.74537400 0.25000000 1 Br Br17 1 0.50462600 0.25000000 0.99537400 1 Br Br18 1 0.25000000 0.99537400 0.50462600 1 Br Br19 1 0.50925100 0.50462600 0.75462600 1 Br Br20 1 0.99537400 0.99074900 0.74537400 1 Br Br21 1 0.74537400 0.99537400 0.99074900 1 Br Br22 1 0.50462600 0.75462600 0.50925100 1 Br Br23 1 0.75462600 0.50925100 0.50462600 1 Br Br24 1 0.99537400 0.50462600 0.25000000 1 Br Br25 1 0.99074900 0.74537400 0.99537400 1 Br Br26 1 0.25000000 0.75462600 0.74537400 1 Br Br27 1 0.74537400 0.25000000 0.75462600 1 " 22751,mp-22751,False,0.08676083150000036,-2.1923545864999996,2002,"# generated using pymatgen data_BaPr(CoO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98565100 _cell_length_b 3.98565100 _cell_length_c 7.60487000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPr(CoO3)2 _chemical_formula_sum 'Ba1 Pr1 Co2 O6' _cell_volume 120.80650756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Pr Pr1 1 0.00000000 0.00000000 0.50000000 1 Co Co2 1 0.50000000 0.50000000 0.74650900 1 Co Co3 1 0.50000000 0.50000000 0.25349100 1 O O4 1 0.00000000 0.50000000 0.72646200 1 O O5 1 0.50000000 0.00000000 0.72646200 1 O O6 1 0.00000000 0.50000000 0.27353800 1 O O7 1 0.50000000 0.00000000 0.27353800 1 O O8 1 0.50000000 0.50000000 0.00000000 1 O O9 1 0.50000000 0.50000000 0.50000000 1 " 570900,mp-570900,False,0.0,-0.22285317823076958,2002,"# generated using pymatgen data_K4Sn9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46889000 _cell_length_b 14.46634000 _cell_length_c 16.72447316 _cell_angle_alpha 84.88814153 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Sn9 _chemical_formula_sum 'K16 Sn36' _cell_volume 2040.82994711 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.97000200 0.61200800 0.35718700 1 K K1 1 0.56067400 0.50894700 0.61569300 1 K K2 1 0.52999800 0.61200800 0.85718700 1 K K3 1 0.43932600 0.49105300 0.38430700 1 K K4 1 0.42942400 0.07533900 0.23814000 1 K K5 1 0.57057600 0.92466100 0.76186000 1 K K6 1 0.47000200 0.38799200 0.14281300 1 K K7 1 0.56497300 0.83725800 0.44730200 1 K K8 1 0.93502700 0.83725800 0.94730200 1 K K9 1 0.07057600 0.07533900 0.73814000 1 K K10 1 0.43502700 0.16274200 0.55269800 1 K K11 1 0.06067400 0.49105300 0.88430700 1 K K12 1 0.02999800 0.38799200 0.64281300 1 K K13 1 0.06497300 0.16274200 0.05269800 1 K K14 1 0.92942400 0.92466100 0.26186000 1 K K15 1 0.93932600 0.50894700 0.11569300 1 Sn Sn16 1 0.75645300 0.07427700 0.40791200 1 Sn Sn17 1 0.82489000 0.18152700 0.24716700 1 Sn Sn18 1 0.10977000 0.32804100 0.43146500 1 Sn Sn19 1 0.92608700 0.25258200 0.85672100 1 Sn Sn20 1 0.25645300 0.92572300 0.09208800 1 Sn Sn21 1 0.39023000 0.32804100 0.93146500 1 Sn Sn22 1 0.62096000 0.70753500 0.24122700 1 Sn Sn23 1 0.23380100 0.64474900 0.52565900 1 Sn Sn24 1 0.57391300 0.25258200 0.35672100 1 Sn Sn25 1 0.37904000 0.29246500 0.75877300 1 Sn Sn26 1 0.60977000 0.67195900 0.06853500 1 Sn Sn27 1 0.76619900 0.35525100 0.47434100 1 Sn Sn28 1 0.93074200 0.17444500 0.53107700 1 Sn Sn29 1 0.74354700 0.07427700 0.90791200 1 Sn Sn30 1 0.32016600 0.60992800 0.20184400 1 Sn Sn31 1 0.06925800 0.82555500 0.46892300 1 Sn Sn32 1 0.42608700 0.74741800 0.64327900 1 Sn Sn33 1 0.24354700 0.92572300 0.59208800 1 Sn Sn34 1 0.17511000 0.81847300 0.75283300 1 Sn Sn35 1 0.87904000 0.70753500 0.74122700 1 Sn Sn36 1 0.10161300 0.12255500 0.37969600 1 Sn Sn37 1 0.56925800 0.17444500 0.03107700 1 Sn Sn38 1 0.32489000 0.81847300 0.25283300 1 Sn Sn39 1 0.67983400 0.39007200 0.79815600 1 Sn Sn40 1 0.26619900 0.64474900 0.02565900 1 Sn Sn41 1 0.39838700 0.12255500 0.87969600 1 Sn Sn42 1 0.43074200 0.82555500 0.96892300 1 Sn Sn43 1 0.17983400 0.60992800 0.70184400 1 Sn Sn44 1 0.73380100 0.35525100 0.97434100 1 Sn Sn45 1 0.12096000 0.29246500 0.25877300 1 Sn Sn46 1 0.89023000 0.67195900 0.56853500 1 Sn Sn47 1 0.67511000 0.18152700 0.74716700 1 Sn Sn48 1 0.82016600 0.39007200 0.29815600 1 Sn Sn49 1 0.60161300 0.87744500 0.12030400 1 Sn Sn50 1 0.89838700 0.87744500 0.62030400 1 Sn Sn51 1 0.07391300 0.74741800 0.14327900 1 " 1184037,mp-1184037,False,0.010894965937499279,-0.40803415255387954,2002,"# generated using pymatgen data_CsH5N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73243400 _cell_length_b 7.04868600 _cell_length_c 10.28279800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsH5N2 _chemical_formula_sum 'Cs4 H20 N8' _cell_volume 415.48804480 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.29529700 0.91618300 1 Cs Cs1 1 0.25000000 0.79529700 0.58381700 1 Cs Cs2 1 0.75000000 0.70470300 0.08381700 1 Cs Cs3 1 0.75000000 0.20470300 0.41618300 1 H H4 1 0.25000000 0.23424400 0.63570500 1 H H5 1 0.25000000 0.73424400 0.86429500 1 H H6 1 0.75000000 0.76575600 0.36429500 1 H H7 1 0.75000000 0.26575600 0.13570500 1 H H8 1 0.25000000 0.38768600 0.52107500 1 H H9 1 0.25000000 0.88768600 0.97892500 1 H H10 1 0.75000000 0.61231400 0.47892500 1 H H11 1 0.75000000 0.11231400 0.02107500 1 H H12 1 0.25000000 0.76689700 0.24703300 1 H H13 1 0.25000000 0.26689700 0.25296700 1 H H14 1 0.75000000 0.23310300 0.75296700 1 H H15 1 0.75000000 0.73310300 0.74703300 1 H H16 1 0.39963800 0.59471400 0.31160200 1 H H17 1 0.10036200 0.09471400 0.18839800 1 H H18 1 0.89963800 0.40528600 0.68839800 1 H H19 1 0.60036200 0.90528600 0.81160200 1 H H20 1 0.60036200 0.40528600 0.68839800 1 H H21 1 0.89963800 0.90528600 0.81160200 1 H H22 1 0.10036200 0.59471400 0.31160200 1 H H23 1 0.39963800 0.09471400 0.18839800 1 N N24 1 0.25000000 0.37933900 0.62115900 1 N N25 1 0.25000000 0.87933900 0.87884100 1 N N26 1 0.75000000 0.62066100 0.37884100 1 N N27 1 0.75000000 0.12066100 0.12115900 1 N N28 1 0.25000000 0.62151300 0.25634500 1 N N29 1 0.25000000 0.12151300 0.24365500 1 N N30 1 0.75000000 0.37848700 0.74365500 1 N N31 1 0.75000000 0.87848700 0.75634500 1 " 510007,mp-510007,False,0.0,-1.1176529335492427,2002,"# generated using pymatgen data_KPuP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.44692700 _cell_length_b 9.07799600 _cell_length_c 9.78982907 _cell_angle_alpha 89.86036896 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPuP2S7 _chemical_formula_sum 'K4 Pu4 P8 S28' _cell_volume 1106.18037431 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.30691800 0.13242900 0.39475600 1 K K1 1 0.80691800 0.36757100 0.60524400 1 K K2 1 0.69308200 0.86757100 0.60524400 1 K K3 1 0.19308200 0.63242900 0.39475600 1 Pu Pu4 1 0.36007100 0.89272200 0.85912100 1 Pu Pu5 1 0.86007100 0.60727800 0.14087900 1 Pu Pu6 1 0.63992900 0.10727800 0.14087900 1 Pu Pu7 1 0.13992900 0.39272200 0.85912100 1 P P8 1 0.46291200 0.80405800 0.18523800 1 P P9 1 0.96291200 0.69594200 0.81476200 1 P P10 1 0.53708800 0.19594200 0.81476200 1 P P11 1 0.03708800 0.30405800 0.18523800 1 P P12 1 0.10410200 0.02344000 0.72772500 1 P P13 1 0.60410200 0.47656000 0.27227500 1 P P14 1 0.89589800 0.97656000 0.27227500 1 P P15 1 0.39589800 0.52344000 0.72772500 1 S S16 1 0.55644800 0.82650600 0.01546100 1 S S17 1 0.05644800 0.67349400 0.98453900 1 S S18 1 0.44355200 0.17349400 0.98453900 1 S S19 1 0.94355200 0.32650600 0.01546100 1 S S20 1 0.47509200 0.06530900 0.66685100 1 S S21 1 0.97509200 0.43469100 0.33314900 1 S S22 1 0.52490800 0.93469100 0.33314900 1 S S23 1 0.02490800 0.56530900 0.66685100 1 S S24 1 0.30640600 0.85408200 0.14604000 1 S S25 1 0.80640600 0.64591800 0.85396000 1 S S26 1 0.69359400 0.14591800 0.85396000 1 S S27 1 0.19359400 0.35408200 0.14604000 1 S S28 1 0.44311800 0.71313100 0.63682600 1 S S29 1 0.94311800 0.78686900 0.36317400 1 S S30 1 0.55688200 0.28686900 0.36317400 1 S S31 1 0.05688200 0.21313100 0.63682600 1 S S32 1 0.17306000 0.07652600 0.91020100 1 S S33 1 0.67306000 0.42347400 0.08979900 1 S S34 1 0.82694000 0.92347400 0.08979900 1 S S35 1 0.32694000 0.57652600 0.91020100 1 S S36 1 0.21174800 0.89001200 0.63349800 1 S S37 1 0.71174800 0.60998800 0.36650200 1 S S38 1 0.78825200 0.10998800 0.36650200 1 S S39 1 0.28825200 0.39001200 0.63349800 1 S S40 1 0.94883000 0.92175900 0.75208500 1 S S41 1 0.44883000 0.57824100 0.24791500 1 S S42 1 0.05117000 0.07824100 0.24791500 1 S S43 1 0.55117000 0.42175900 0.75208500 1 " 729713,mp-729713,False,0.039591794285714244,-2.2494300228571436,2002,"# generated using pymatgen data_V2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28990000 _cell_length_b 6.59723153 _cell_length_c 7.36381541 _cell_angle_alpha 77.36592428 _cell_angle_beta 80.01636303 _cell_angle_gamma 75.91354467 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2O5 _chemical_formula_sum 'V4 O10' _cell_volume 286.86429640 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.16375800 0.71565400 0.56258700 1 V V1 1 0.83624200 0.28434600 0.43741300 1 V V2 1 0.68020300 0.83633100 0.39296200 1 V V3 1 0.31979700 0.16366900 0.60703800 1 O O4 1 0.97506900 0.83127700 0.39260100 1 O O5 1 0.02493100 0.16872300 0.60739900 1 O O6 1 0.38067900 0.87377100 0.53684000 1 O O7 1 0.61932100 0.12622900 0.46316000 1 O O8 1 0.02365100 0.70234400 0.76815100 1 O O9 1 0.97634900 0.29765600 0.23184900 1 O O10 1 0.64057500 0.88183500 0.17767200 1 O O11 1 0.35942500 0.11816500 0.82232800 1 O O12 1 0.28586500 0.45316000 0.52552400 1 O O13 1 0.71413500 0.54684000 0.47447600 1 " 1104887,mp-1104887,False,0.14291875433333523,-1.726248851103449,2002,"# generated using pymatgen data_NaFe2(MoO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81746447 _cell_length_b 5.81746447 _cell_length_c 8.05395079 _cell_angle_alpha 67.14713317 _cell_angle_beta 67.14713317 _cell_angle_gamma 62.44166981 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFe2(MoO5)2 _chemical_formula_sum 'Na1 Fe2 Mo2 O10' _cell_volume 215.28793776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 0.50000000 0.50000000 1 Fe Fe2 1 0.50000000 0.00000000 0.50000000 1 Mo Mo3 1 0.42379000 0.42379000 0.77402300 1 Mo Mo4 1 0.57621000 0.57621000 0.22597700 1 O O5 1 0.33579300 0.33579300 0.60820100 1 O O6 1 0.66420700 0.66420700 0.39179900 1 O O7 1 0.77918700 0.30473300 0.74854500 1 O O8 1 0.30473300 0.77918700 0.74854500 1 O O9 1 0.22081300 0.69526700 0.25145500 1 O O10 1 0.69526700 0.22081300 0.25145500 1 O O11 1 0.27621800 0.27621800 0.99830900 1 O O12 1 0.72378200 0.72378200 0.00169100 1 O O13 1 0.18301500 0.18301500 0.42470900 1 O O14 1 0.81698500 0.81698500 0.57529100 1 " 1104888,mp-1104888,False,0.0029479538392855886,-0.6397067747619047,2002,"# generated using pymatgen data_Zn(AgI2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47974100 _cell_length_b 7.84452100 _cell_length_c 9.22643000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn(AgI2)2 _chemical_formula_sum 'Zn2 Ag4 I8' _cell_volume 541.36064507 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.37715400 0.67905900 0.50000000 1 Zn Zn1 1 0.87715400 0.32094100 0.00000000 1 Ag Ag2 1 0.37540700 0.16945900 0.74770200 1 Ag Ag3 1 0.37540700 0.16945900 0.25229800 1 Ag Ag4 1 0.87540700 0.83054100 0.75229800 1 Ag Ag5 1 0.87540700 0.83054100 0.24770200 1 I I6 1 0.50175900 0.35884400 0.50000000 1 I I7 1 0.00175900 0.64115600 0.00000000 1 I I8 1 0.02105100 0.66551800 0.50000000 1 I I9 1 0.52105100 0.33448200 0.00000000 1 I I10 1 0.49081200 0.82248100 0.74368400 1 I I11 1 0.49081200 0.82248100 0.25631600 1 I I12 1 0.99081200 0.17751900 0.75631600 1 I I13 1 0.99081200 0.17751900 0.24368400 1 " 16981,mp-16981,False,0.0643653550297536,-3.6177431545238106,2002,"# generated using pymatgen data_Sm5Si3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.61256346 _cell_length_b 9.61256346 _cell_length_c 6.99588900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999631 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm5Si3O13 _chemical_formula_sum 'Sm10 Si6 O26' _cell_volume 559.82462542 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.33333300 0.66666700 0.50208300 1 Sm Sm1 1 0.66666700 0.33333300 0.00208300 1 Sm Sm2 1 0.66666700 0.33333300 0.49791700 1 Sm Sm3 1 0.33333300 0.66666700 0.99791700 1 Sm Sm4 1 0.76102100 0.76787100 0.75000000 1 Sm Sm5 1 0.99315000 0.76102100 0.25000000 1 Sm Sm6 1 0.76787100 0.00685000 0.25000000 1 Sm Sm7 1 0.23212900 0.99315000 0.75000000 1 Sm Sm8 1 0.00685000 0.23897900 0.75000000 1 Sm Sm9 1 0.23897900 0.23212900 0.25000000 1 Si Si10 1 0.97220500 0.60230000 0.75000000 1 Si Si11 1 0.36990400 0.97220500 0.25000000 1 Si Si12 1 0.60230000 0.63009600 0.25000000 1 Si Si13 1 0.39770000 0.36990400 0.75000000 1 Si Si14 1 0.63009600 0.02779500 0.75000000 1 Si Si15 1 0.02779500 0.39770000 0.25000000 1 O O16 1 0.00000000 0.00000000 0.75000000 1 O O17 1 0.00000000 0.00000000 0.25000000 1 O O18 1 0.51692600 0.83185600 0.75000000 1 O O19 1 0.68507100 0.51692600 0.25000000 1 O O20 1 0.83185600 0.31492900 0.25000000 1 O O21 1 0.16814400 0.68507100 0.75000000 1 O O22 1 0.31492900 0.48307400 0.75000000 1 O O23 1 0.48307400 0.16814400 0.25000000 1 O O24 1 0.87711400 0.40431500 0.75000000 1 O O25 1 0.47279800 0.87711400 0.25000000 1 O O26 1 0.40431500 0.52720200 0.25000000 1 O O27 1 0.59568500 0.47279800 0.75000000 1 O O28 1 0.52720200 0.12288600 0.75000000 1 O O29 1 0.12288600 0.59568500 0.25000000 1 O O30 1 0.09212600 0.34112800 0.43647700 1 O O31 1 0.75099800 0.09212600 0.93647700 1 O O32 1 0.09212600 0.34112800 0.06352300 1 O O33 1 0.75099800 0.09212600 0.56352300 1 O O34 1 0.34112800 0.24900200 0.56352300 1 O O35 1 0.65887200 0.75099800 0.06352300 1 O O36 1 0.24900200 0.90787400 0.06352300 1 O O37 1 0.90787400 0.65887200 0.56352300 1 O O38 1 0.90787400 0.65887200 0.93647700 1 O O39 1 0.24900200 0.90787400 0.43647700 1 O O40 1 0.65887200 0.75099800 0.43647700 1 O O41 1 0.34112800 0.24900200 0.93647700 1 " 20202,mp-20202,False,0.0,-0.20676422083333357,2002,"# generated using pymatgen data_MgSn4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.47260432 _cell_length_b 7.47260432 _cell_length_c 7.47260432 _cell_angle_alpha 125.49725040 _cell_angle_beta 125.49725040 _cell_angle_gamma 80.71602674 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgSn4Ru _chemical_formula_sum 'Mg2 Sn8 Ru2' _cell_volume 266.66783216 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50000000 0.50000000 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 0.70504100 0.51524600 0.50000000 1 Sn Sn3 1 0.51524600 0.01524600 0.81020500 1 Sn Sn4 1 0.20504100 0.70504100 0.18979500 1 Sn Sn5 1 0.79495900 0.29495900 0.81020500 1 Sn Sn6 1 0.48475400 0.98475400 0.18979500 1 Sn Sn7 1 0.29495900 0.48475400 0.50000000 1 Sn Sn8 1 0.98475400 0.79495900 0.50000000 1 Sn Sn9 1 0.01524600 0.20504100 0.50000000 1 Ru Ru10 1 0.75000000 0.75000000 0.00000000 1 Ru Ru11 1 0.25000000 0.25000000 0.00000000 1 " 1191377,mp-1191377,False,0.08642466891304235,-2.0469411722263877,2002,"# generated using pymatgen data_Na4W4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25163300 _cell_length_b 7.75178166 _cell_length_c 8.68656513 _cell_angle_alpha 111.57432752 _cell_angle_beta 96.70296894 _cell_angle_gamma 92.61830522 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4W4O15 _chemical_formula_sum 'Na4 W4 O15' _cell_volume 325.09710152 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.74728900 0.22537900 0.62724000 1 Na Na1 1 0.25271100 0.77462100 0.37276000 1 Na Na2 1 0.31821200 0.51303300 0.81350100 1 Na Na3 1 0.68178800 0.48696700 0.18649900 1 W W4 1 0.18736400 0.23328300 0.31636400 1 W W5 1 0.81263600 0.76671700 0.68363600 1 W W6 1 0.34612900 0.03480700 0.83953300 1 W W7 1 0.65387100 0.96519300 0.16046700 1 O O8 1 0.00000000 0.50000000 0.00000000 1 O O9 1 0.13307900 0.29800700 0.52958400 1 O O10 1 0.86692100 0.70199300 0.47041600 1 O O11 1 0.49180500 0.26328700 0.87257600 1 O O12 1 0.50819500 0.73671300 0.12742400 1 O O13 1 0.14522400 0.77183800 0.79705700 1 O O14 1 0.85477600 0.22816200 0.20294300 1 O O15 1 0.32954200 0.08332300 0.07643400 1 O O16 1 0.67045800 0.91667700 0.92356600 1 O O17 1 0.49814300 0.09753700 0.35788100 1 O O18 1 0.50185700 0.90246300 0.64211900 1 O O19 1 0.01701100 0.05564100 0.74853400 1 O O20 1 0.98298900 0.94435900 0.25146600 1 O O21 1 0.32451500 0.44751600 0.31231100 1 O O22 1 0.67548500 0.55248400 0.68768900 1 " 30205,mp-30205,False,0.0,-1.7208289165217387,2002,"# generated using pymatgen data_Cr2(Bi2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.94956113 _cell_length_b 11.94956113 _cell_length_c 5.99156800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.42900788 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr2(Bi2O5)3 _chemical_formula_sum 'Cr4 Bi12 O30' _cell_volume 772.66085137 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.53459200 0.20910600 0.85399900 1 Cr Cr1 1 0.46540800 0.79089400 0.85399900 1 Cr Cr2 1 0.79089400 0.46540800 0.35399900 1 Cr Cr3 1 0.20910600 0.53459200 0.35399900 1 Bi Bi4 1 0.38524900 0.24797200 0.32459000 1 Bi Bi5 1 0.61475100 0.75202800 0.32459000 1 Bi Bi6 1 0.75202800 0.61475100 0.82459000 1 Bi Bi7 1 0.24797200 0.38524900 0.82459000 1 Bi Bi8 1 0.29785700 0.89425400 0.33015800 1 Bi Bi9 1 0.70214300 0.10574600 0.33015800 1 Bi Bi10 1 0.10574600 0.70214300 0.83015800 1 Bi Bi11 1 0.89425400 0.29785700 0.83015800 1 Bi Bi12 1 0.17119500 0.04606900 0.72396600 1 Bi Bi13 1 0.82880500 0.95393100 0.72396600 1 Bi Bi14 1 0.95393100 0.82880500 0.22396600 1 Bi Bi15 1 0.04606900 0.17119500 0.22396600 1 O O16 1 0.67603400 0.22191700 0.92270200 1 O O17 1 0.32396600 0.77808300 0.92270200 1 O O18 1 0.77808300 0.32396600 0.42270200 1 O O19 1 0.22191700 0.67603400 0.42270200 1 O O20 1 0.53145200 0.34497200 0.85996800 1 O O21 1 0.46854800 0.65502800 0.85996800 1 O O22 1 0.65502800 0.46854800 0.35996800 1 O O23 1 0.34497200 0.53145200 0.35996800 1 O O24 1 0.43346800 0.11994900 0.05078300 1 O O25 1 0.56653200 0.88005100 0.05078300 1 O O26 1 0.88005100 0.56653200 0.55078300 1 O O27 1 0.11994900 0.43346800 0.55078300 1 O O28 1 0.49273500 0.14669200 0.60087000 1 O O29 1 0.50726500 0.85330800 0.60087000 1 O O30 1 0.85330800 0.50726500 0.10087000 1 O O31 1 0.14669200 0.49273500 0.10087000 1 O O32 1 0.24983700 0.25415400 0.09002700 1 O O33 1 0.75016300 0.74584600 0.09002700 1 O O34 1 0.74584600 0.75016300 0.59002700 1 O O35 1 0.25415400 0.24983700 0.59002700 1 O O36 1 0.85697800 0.16871300 0.11019800 1 O O37 1 0.14302200 0.83128700 0.11019800 1 O O38 1 0.83128700 0.14302200 0.61019800 1 O O39 1 0.16871300 0.85697800 0.61019800 1 O O40 1 0.74580100 0.94213900 0.38013600 1 O O41 1 0.25419900 0.05786100 0.38013600 1 O O42 1 0.05786100 0.25419900 0.88013600 1 O O43 1 0.94213900 0.74580100 0.88013600 1 O O44 1 0.00000000 0.00000000 0.04030800 1 O O45 1 0.00000000 0.00000000 0.54030800 1 " 6072,mp-6072,False,0.0018269995822342011,-0.1708173799425284,2002,"# generated using pymatgen data_TmMn6(GaSn2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35961000 _cell_length_b 5.35960964 _cell_length_c 8.77953200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000221 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmMn6(GaSn2)2 _chemical_formula_sum 'Tm1 Mn6 Ga2 Sn4' _cell_volume 218.40789670 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.50000000 0.76450600 1 Mn Mn2 1 0.50000000 0.00000000 0.23549400 1 Mn Mn3 1 0.50000000 0.50000000 0.23549400 1 Mn Mn4 1 0.50000000 0.50000000 0.76450600 1 Mn Mn5 1 0.50000000 0.00000000 0.76450600 1 Mn Mn6 1 0.00000000 0.50000000 0.23549400 1 Ga Ga7 1 0.33333300 0.66666700 0.00000000 1 Ga Ga8 1 0.66666700 0.33333300 0.00000000 1 Sn Sn9 1 0.00000000 0.00000000 0.66850300 1 Sn Sn10 1 0.00000000 0.00000000 0.33149700 1 Sn Sn11 1 0.66666700 0.33333300 0.50000000 1 Sn Sn12 1 0.33333300 0.66666700 0.50000000 1 " 559805,mp-559805,False,0.0,-2.60498611875,2002,"# generated using pymatgen data_HoTeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01111700 _cell_length_b 7.39180200 _cell_length_c 9.13794000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoTeClO3 _chemical_formula_sum 'Ho4 Te4 Cl4 O12' _cell_volume 473.57180931 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.25000000 0.59308000 0.96373900 1 Ho Ho1 1 0.75000000 0.40692000 0.03626100 1 Ho Ho2 1 0.75000000 0.90692000 0.46373900 1 Ho Ho3 1 0.25000000 0.09308000 0.53626100 1 Te Te4 1 0.75000000 0.81672800 0.86922800 1 Te Te5 1 0.25000000 0.68327200 0.36922800 1 Te Te6 1 0.75000000 0.31672800 0.63077200 1 Te Te7 1 0.25000000 0.18327200 0.13077200 1 Cl Cl8 1 0.25000000 0.93153100 0.81312800 1 Cl Cl9 1 0.25000000 0.43153100 0.68687200 1 Cl Cl10 1 0.75000000 0.56846900 0.31312800 1 Cl Cl11 1 0.75000000 0.06846900 0.18687200 1 O O12 1 0.25000000 0.74206600 0.16982700 1 O O13 1 0.75000000 0.75793400 0.66982700 1 O O14 1 0.56598900 0.64453200 0.93537200 1 O O15 1 0.93401100 0.64453200 0.93537200 1 O O16 1 0.43401100 0.35546800 0.06462800 1 O O17 1 0.06598900 0.35546800 0.06462800 1 O O18 1 0.43401100 0.85546800 0.43537200 1 O O19 1 0.56598900 0.14453200 0.56462800 1 O O20 1 0.93401100 0.14453200 0.56462800 1 O O21 1 0.75000000 0.25793400 0.83017300 1 O O22 1 0.25000000 0.24206600 0.33017300 1 O O23 1 0.06598900 0.85546800 0.43537200 1 " 1192000,mp-1192000,False,0.02556231874999959,-0.35865214340517326,2002,"# generated using pymatgen data_CsH3AuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23083950 _cell_length_b 5.23083950 _cell_length_c 18.47676392 _cell_angle_alpha 87.21553987 _cell_angle_beta 87.21553987 _cell_angle_gamma 86.61873249 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsH3AuN _chemical_formula_sum 'Cs4 H12 Au4 N4' _cell_volume 503.54933825 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.76891500 0.01649200 0.90614500 1 Cs Cs1 1 0.98350800 0.23108500 0.59385500 1 Cs Cs2 1 0.23108500 0.98350800 0.09385500 1 Cs Cs3 1 0.01649200 0.76891500 0.40614500 1 H H4 1 0.88314200 0.66038600 0.74466200 1 H H5 1 0.33961400 0.11685800 0.75533800 1 H H6 1 0.11685800 0.33961400 0.25533800 1 H H7 1 0.66038600 0.88314200 0.24466200 1 H H8 1 0.18516600 0.57197600 0.73385000 1 H H9 1 0.42802400 0.81483400 0.76615000 1 H H10 1 0.81483400 0.42802400 0.26615000 1 H H11 1 0.57197600 0.18516600 0.23385000 1 H H12 1 0.02241000 0.47075200 0.80583000 1 H H13 1 0.52924800 0.97759000 0.69417000 1 H H14 1 0.97759000 0.52924800 0.19417000 1 H H15 1 0.47075200 0.02241000 0.30583000 1 Au Au16 1 0.73514300 0.49178900 0.04922700 1 Au Au17 1 0.50821100 0.26485700 0.45077300 1 Au Au18 1 0.26485700 0.50821100 0.95077300 1 Au Au19 1 0.49178900 0.73514300 0.54922700 1 N N20 1 0.01072000 0.50541900 0.75067400 1 N N21 1 0.49458100 0.98928000 0.74932600 1 N N22 1 0.98928000 0.49458100 0.24932600 1 N N23 1 0.50541900 0.01072000 0.25067400 1 " 1202563,mp-1202563,False,0.15201227250000393,-1.9991613957407408,2002,"# generated using pymatgen data_As2PHBr3F11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.06423800 _cell_length_b 6.40734700 _cell_length_c 12.25213277 _cell_angle_alpha 85.27611403 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2PHBr3F11 _chemical_formula_sum 'As4 P2 H2 Br6 F22' _cell_volume 709.15879064 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.75000000 0.86567000 0.10351600 1 As As1 1 0.25000000 0.13433000 0.89648400 1 As As2 1 0.75000000 0.79443900 0.41467600 1 As As3 1 0.25000000 0.20556100 0.58532400 1 P P4 1 0.25000000 0.54061400 0.19212700 1 P P5 1 0.75000000 0.45938600 0.80787300 1 H H6 1 0.25000000 0.66024100 0.08939700 1 H H7 1 0.75000000 0.33975900 0.91060300 1 Br Br8 1 0.44321500 0.34939000 0.20414900 1 Br Br9 1 0.94321500 0.65061000 0.79585100 1 Br Br10 1 0.55678500 0.65061000 0.79585100 1 Br Br11 1 0.05678500 0.34939000 0.20414900 1 Br Br12 1 0.25000000 0.75628300 0.31619700 1 Br Br13 1 0.75000000 0.24371700 0.68380300 1 F F14 1 0.55648500 0.85956500 0.11056200 1 F F15 1 0.05648500 0.14043500 0.88943800 1 F F16 1 0.44351500 0.14043500 0.88943800 1 F F17 1 0.94351500 0.85956500 0.11056200 1 F F18 1 0.75000000 0.97701800 0.96766100 1 F F19 1 0.25000000 0.02298200 0.03233900 1 F F20 1 0.75000000 0.11414800 0.15538000 1 F F21 1 0.25000000 0.88585200 0.84462000 1 F F22 1 0.75000000 0.60806200 0.06241100 1 F F23 1 0.25000000 0.39193800 0.93758900 1 F F24 1 0.75000000 0.73902000 0.24923100 1 F F25 1 0.25000000 0.26098000 0.75076900 1 F F26 1 0.61403100 0.98170500 0.37917400 1 F F27 1 0.11403100 0.01829500 0.62082600 1 F F28 1 0.38596900 0.01829500 0.62082600 1 F F29 1 0.88596900 0.98170500 0.37917400 1 F F30 1 0.75000000 0.83378100 0.55396800 1 F F31 1 0.25000000 0.16621900 0.44603200 1 F F32 1 0.61445000 0.60099100 0.42347800 1 F F33 1 0.11445000 0.39900900 0.57652200 1 F F34 1 0.38555000 0.39900900 0.57652200 1 F F35 1 0.88555000 0.60099100 0.42347800 1 " 1080657,mp-1080657,False,0.15121460775000184,-0.4555546575000001,2002,"# generated using pymatgen data_SiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.71098500 _cell_length_b 6.88228400 _cell_length_c 7.65731139 _cell_angle_alpha 86.72306670 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiS4 _chemical_formula_sum 'Si2 S8' _cell_volume 247.86198772 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.25000000 0.61796100 0.65165800 1 Si Si1 1 0.75000000 0.38203900 0.34834200 1 S S2 1 0.52568800 0.74687800 0.83494700 1 S S3 1 0.02568800 0.25312200 0.16505300 1 S S4 1 0.47431200 0.25312200 0.16505300 1 S S5 1 0.97431200 0.74687800 0.83494700 1 S S6 1 0.25000000 0.74027500 0.38737500 1 S S7 1 0.75000000 0.25972500 0.61262500 1 S S8 1 0.25000000 0.30306300 0.65828600 1 S S9 1 0.75000000 0.69693700 0.34171400 1 " 22623,mp-22623,False,0.0,-0.5510612377272724,2002,"# generated using pymatgen data_Ce3(CuGe)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12160271 _cell_length_b 8.12160271 _cell_length_c 8.12160271 _cell_angle_alpha 148.87628465 _cell_angle_beta 131.53328978 _cell_angle_gamma 58.72754270 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3(CuGe)4 _chemical_formula_sum 'Ce3 Cu4 Ge4' _cell_volume 205.64351876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.00000000 0.50000000 1 Ce Ce1 1 0.86792400 0.86792400 0.00000000 1 Ce Ce2 1 0.13207600 0.13207600 0.00000000 1 Cu Cu3 1 0.85401700 0.66659600 0.18742100 1 Cu Cu4 1 0.14598300 0.33340400 0.81257900 1 Cu Cu5 1 0.47917500 0.66659600 0.81257900 1 Cu Cu6 1 0.52082500 0.33340400 0.18742100 1 Ge Ge7 1 0.28355300 0.78355300 0.50000000 1 Ge Ge8 1 0.80941000 0.50000000 0.30941000 1 Ge Ge9 1 0.19059000 0.50000000 0.69059000 1 Ge Ge10 1 0.71644700 0.21644700 0.50000000 1 " 757145,mp-757145,False,0.0,-2.4094668770833327,2002,"# generated using pymatgen data_SmH2ClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.78642600 _cell_length_b 6.33068600 _cell_length_c 12.81033600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmH2ClO2 _chemical_formula_sum 'Sm4 H8 Cl4 O8' _cell_volume 307.07238896 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.75000000 0.24845200 0.06127000 1 Sm Sm1 1 0.25000000 0.74845200 0.43873000 1 Sm Sm2 1 0.75000000 0.25154800 0.56127000 1 Sm Sm3 1 0.25000000 0.75154800 0.93873000 1 H H4 1 0.75000000 0.69330600 0.11226100 1 H H5 1 0.25000000 0.94125000 0.15033700 1 H H6 1 0.75000000 0.44125000 0.34966300 1 H H7 1 0.25000000 0.19330600 0.38773900 1 H H8 1 0.75000000 0.80669400 0.61226100 1 H H9 1 0.25000000 0.55875000 0.65033700 1 H H10 1 0.75000000 0.05875000 0.84966300 1 H H11 1 0.25000000 0.30669400 0.88773900 1 Cl Cl12 1 0.25000000 0.41096600 0.21910400 1 Cl Cl13 1 0.75000000 0.91096600 0.28089600 1 Cl Cl14 1 0.25000000 0.08903400 0.71910400 1 Cl Cl15 1 0.75000000 0.58903400 0.78089600 1 O O16 1 0.75000000 0.63158800 0.04254500 1 O O17 1 0.25000000 0.00184500 0.08010000 1 O O18 1 0.75000000 0.50184500 0.41990000 1 O O19 1 0.25000000 0.13158800 0.45745500 1 O O20 1 0.75000000 0.86841200 0.54254500 1 O O21 1 0.25000000 0.49815500 0.58010000 1 O O22 1 0.75000000 0.99815500 0.91990000 1 O O23 1 0.25000000 0.36841200 0.95745500 1 " 559818,mp-559818,False,0.0,-1.9992588619285208,2002,"# generated using pymatgen data_SrMn(SeO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.09303400 _cell_length_b 4.50411100 _cell_length_c 10.47096434 _cell_angle_alpha 68.70524853 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMn(SeO3)2 _chemical_formula_sum 'Sr4 Mn4 Se8 O24' _cell_volume 663.22338467 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88332600 0.70730800 0.53500200 1 Sr Sr1 1 0.38332600 0.29269200 0.96499800 1 Sr Sr2 1 0.11667400 0.29269200 0.46499800 1 Sr Sr3 1 0.61667400 0.70730800 0.03500200 1 Mn Mn4 1 0.34705800 0.48514300 0.29120900 1 Mn Mn5 1 0.65294200 0.51485700 0.70879100 1 Mn Mn6 1 0.15294200 0.48514300 0.79120900 1 Mn Mn7 1 0.84705800 0.51485700 0.20879100 1 Se Se8 1 0.79900100 0.35680400 0.92217600 1 Se Se9 1 0.20099900 0.64319600 0.07782400 1 Se Se10 1 0.49983700 0.95614400 0.28065500 1 Se Se11 1 0.00016300 0.95614400 0.78065500 1 Se Se12 1 0.70099900 0.35680400 0.42217600 1 Se Se13 1 0.29900100 0.64319600 0.57782400 1 Se Se14 1 0.50016300 0.04385600 0.71934500 1 Se Se15 1 0.99983700 0.04385600 0.21934500 1 O O16 1 0.30021200 0.37073900 0.49635200 1 O O17 1 0.99003500 0.42893700 0.21529900 1 O O18 1 0.31483100 0.72695400 0.06676000 1 O O19 1 0.49003500 0.57106300 0.28470100 1 O O20 1 0.11451100 0.03752400 0.77029500 1 O O21 1 0.29606200 0.41018100 0.75027800 1 O O22 1 0.68516900 0.27304600 0.93324000 1 O O23 1 0.70393800 0.58981900 0.24972200 1 O O24 1 0.96826700 0.15311900 0.61179800 1 O O25 1 0.46826700 0.84688100 0.88820200 1 O O26 1 0.20393800 0.41018100 0.25027800 1 O O27 1 0.53173300 0.15311900 0.11179800 1 O O28 1 0.03173300 0.84688100 0.38820200 1 O O29 1 0.69978800 0.62926100 0.50364800 1 O O30 1 0.19978800 0.37073900 0.99635200 1 O O31 1 0.00996500 0.57106300 0.78470100 1 O O32 1 0.88548900 0.96247600 0.22970500 1 O O33 1 0.61451100 0.96247600 0.72970500 1 O O34 1 0.80021200 0.62926100 0.00364800 1 O O35 1 0.79606200 0.58981900 0.74972200 1 O O36 1 0.38548900 0.03752400 0.27029500 1 O O37 1 0.81483100 0.27304600 0.43324000 1 O O38 1 0.18516900 0.72695400 0.56676000 1 O O39 1 0.50996500 0.42893700 0.71529900 1 " 559602,mp-559602,False,0.0,-1.141926032361111,2002,"# generated using pymatgen data_AgSb(S8F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.11207314 _cell_length_b 10.11207314 _cell_length_c 16.37794267 _cell_angle_alpha 79.52892514 _cell_angle_beta 79.52892514 _cell_angle_gamma 48.17573773 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSb(S8F3)2 _chemical_formula_sum 'Ag2 Sb2 S32 F12' _cell_volume 1223.00454456 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.16686700 0.83313300 0.75000000 1 Ag Ag1 1 0.83313300 0.16686700 0.25000000 1 Sb Sb2 1 0.50000000 0.50000000 0.00000000 1 Sb Sb3 1 0.50000000 0.50000000 0.50000000 1 S S4 1 0.08697400 0.27580800 0.58293000 1 S S5 1 0.99032600 0.71477400 0.93698500 1 S S6 1 0.29892300 0.89946700 0.17107100 1 S S7 1 0.95869200 0.35978600 0.33284400 1 S S8 1 0.10053300 0.70107700 0.32892900 1 S S9 1 0.09839600 0.06593100 0.84929900 1 S S10 1 0.52362800 0.21558700 0.25837700 1 S S11 1 0.90160400 0.93406900 0.15070100 1 S S12 1 0.21558700 0.52362800 0.75837700 1 S S13 1 0.78441300 0.47637200 0.24162300 1 S S14 1 0.89946700 0.29892300 0.67107100 1 S S15 1 0.70107700 0.10053300 0.82892900 1 S S16 1 0.06593100 0.09839600 0.34929900 1 S S17 1 0.91302600 0.72419200 0.41707000 1 S S18 1 0.00967400 0.28522600 0.06301500 1 S S19 1 0.04130800 0.64021400 0.66715600 1 S S20 1 0.71477400 0.99032600 0.43698500 1 S S21 1 0.64021400 0.04130800 0.16715600 1 S S22 1 0.68175000 0.06553300 0.71353600 1 S S23 1 0.93406900 0.90160400 0.65070100 1 S S24 1 0.06553300 0.68175000 0.21353600 1 S S25 1 0.31825000 0.93446700 0.28646400 1 S S26 1 0.28522600 0.00967400 0.56301500 1 S S27 1 0.49889800 0.89900800 0.62757300 1 S S28 1 0.89900800 0.49889800 0.12757300 1 S S29 1 0.72419200 0.91302600 0.91707000 1 S S30 1 0.47637200 0.78441300 0.74162300 1 S S31 1 0.10099200 0.50110200 0.87242700 1 S S32 1 0.50110200 0.10099200 0.37242700 1 S S33 1 0.93446700 0.31825000 0.78646400 1 S S34 1 0.35978600 0.95869200 0.83284400 1 S S35 1 0.27580800 0.08697400 0.08293000 1 F F36 1 0.25799900 0.70592800 0.47829800 1 F F37 1 0.56805100 0.64060900 0.46498000 1 F F38 1 0.74200200 0.29407200 0.52170200 1 F F39 1 0.56294300 0.45056700 0.11284700 1 F F40 1 0.35939100 0.43194900 0.03502000 1 F F41 1 0.45056700 0.56294300 0.61284700 1 F F42 1 0.43705700 0.54943300 0.88715300 1 F F43 1 0.64060900 0.56805100 0.96498000 1 F F44 1 0.70592800 0.25799800 0.97829800 1 F F45 1 0.54943300 0.43705700 0.38715300 1 F F46 1 0.29407200 0.74200100 0.02170200 1 F F47 1 0.43194900 0.35939100 0.53502000 1 " 30200,mp-30200,False,0.11588144531249966,-1.6688760831250011,2002,"# generated using pymatgen data_Bi2CO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52275286 _cell_length_b 7.52275286 _cell_length_c 7.52275286 _cell_angle_alpha 152.33223794 _cell_angle_beta 144.73579917 _cell_angle_gamma 45.39996269 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2CO5 _chemical_formula_sum 'Bi2 C1 O5' _cell_volume 113.78187880 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.80453800 0.30453800 0.50000000 1 Bi Bi1 1 0.48014400 0.98014400 0.50000000 1 C C2 1 0.15884500 0.65884500 0.50000000 1 O O3 1 0.06580600 0.56580600 0.50000000 1 O O4 1 0.96290600 0.70631700 0.25658900 1 O O5 1 0.91047400 0.91047400 0.00000000 1 O O6 1 0.38540100 0.38540100 0.00000000 1 O O7 1 0.44972800 0.70631700 0.74341100 1 " 557991,mp-557991,False,0.39269213504838874,-0.4369364467741942,2002,"# generated using pymatgen data_H12Pd(N5O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06902000 _cell_length_b 7.56417807 _cell_length_c 7.56632088 _cell_angle_alpha 97.03050794 _cell_angle_beta 117.65809934 _cell_angle_gamma 109.71554018 _symmetry_Int_Tables_number 1 _chemical_formula_structural H12Pd(N5O4)2 _chemical_formula_sum 'H12 Pd1 N10 O8' _cell_volume 317.89961743 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.22127900 0.79299200 0.96247200 1 H H1 1 0.82886100 0.20771400 0.77056600 1 H H2 1 0.78115100 0.06301200 0.18465900 1 H H3 1 0.97504500 0.72854800 0.72772800 1 H H4 1 0.82293000 0.03005800 0.61572600 1 H H5 1 0.21884900 0.93698800 0.81534100 1 H H6 1 0.02495500 0.27145200 0.27227200 1 H H7 1 0.17113900 0.79228600 0.22943400 1 H H8 1 0.92112100 0.76811700 0.20999200 1 H H9 1 0.17707000 0.96994200 0.38427400 1 H H10 1 0.07887900 0.23188300 0.79000800 1 H H11 1 0.77872100 0.20700800 0.03752800 1 Pd Pd12 1 0.00000000 0.00000000 0.00000000 1 N N13 1 0.11733300 0.84683900 0.86067100 1 N N14 1 0.31710800 0.36993300 0.62204900 1 N N15 1 0.92272800 0.13098000 0.76677900 1 N N16 1 0.37091400 0.57233600 0.68169800 1 N N17 1 0.50368500 0.67440200 0.25869800 1 N N18 1 0.68289200 0.63006700 0.37795100 1 N N19 1 0.62908600 0.42766400 0.31830200 1 N N20 1 0.88266700 0.15316100 0.13932900 1 N N21 1 0.07727200 0.86902000 0.23322100 1 N N22 1 0.49631500 0.32559800 0.74130200 1 O O23 1 0.74557100 0.37978500 0.47027900 1 O O24 1 0.42954800 0.13894200 0.70173000 1 O O25 1 0.29017100 0.55113500 0.13214800 1 O O26 1 0.70982900 0.44886500 0.86785200 1 O O27 1 0.49600300 0.31563000 0.13143900 1 O O28 1 0.57045200 0.86105800 0.29827000 1 O O29 1 0.25442900 0.62021500 0.52972100 1 O O30 1 0.50399700 0.68437000 0.86856100 1 " 1180658,mp-1180658,False,0.09936710000000026,-2.656734812766667,2002,"# generated using pymatgen data_KTiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79865428 _cell_length_b 5.79865428 _cell_length_c 9.65299700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000324 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTiO3 _chemical_formula_sum 'K4 Ti4 O12' _cell_volume 281.09118249 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.50000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 K K2 1 0.66666700 0.33333300 0.25000000 1 K K3 1 0.33333300 0.66666700 0.75000000 1 Ti Ti4 1 0.33333300 0.66666700 0.40604900 1 Ti Ti5 1 0.66666700 0.33333300 0.59395100 1 Ti Ti6 1 0.66666700 0.33333300 0.90604900 1 Ti Ti7 1 0.33333300 0.66666700 0.09395100 1 O O8 1 0.50000000 0.50000000 0.50000000 1 O O9 1 0.50000000 0.00000000 0.50000000 1 O O10 1 0.00000000 0.50000000 0.50000000 1 O O11 1 0.50000000 0.50000000 0.00000000 1 O O12 1 0.50000000 0.00000000 0.00000000 1 O O13 1 0.00000000 0.50000000 0.00000000 1 O O14 1 0.19516800 0.80483200 0.25000000 1 O O15 1 0.19516800 0.39033700 0.25000000 1 O O16 1 0.60966300 0.80483200 0.25000000 1 O O17 1 0.80483200 0.19516800 0.75000000 1 O O18 1 0.80483200 0.60966300 0.75000000 1 O O19 1 0.39033700 0.19516800 0.75000000 1 " 18334,mp-18334,False,0.0,-2.8830820645073882,2002,"# generated using pymatgen data_NaHoGeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.32246900 _cell_length_b 6.48439600 _cell_length_c 11.48003800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHoGeO4 _chemical_formula_sum 'Na4 Ho4 Ge4 O16' _cell_volume 396.21051354 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Na Na3 1 0.00000000 0.50000000 0.50000000 1 Ho Ho4 1 0.00536100 0.75000000 0.77739400 1 Ho Ho5 1 0.50536100 0.25000000 0.72260600 1 Ho Ho6 1 0.99463900 0.25000000 0.22260600 1 Ho Ho7 1 0.49463900 0.75000000 0.27739400 1 Ge Ge8 1 0.05288200 0.75000000 0.09793700 1 Ge Ge9 1 0.55288200 0.25000000 0.40206300 1 Ge Ge10 1 0.94711800 0.25000000 0.90206300 1 Ge Ge11 1 0.44711800 0.75000000 0.59793700 1 O O12 1 0.17162300 0.75000000 0.95449600 1 O O13 1 0.67162300 0.25000000 0.54550400 1 O O14 1 0.82837700 0.25000000 0.04550400 1 O O15 1 0.32837700 0.75000000 0.45449600 1 O O16 1 0.79271300 0.04191100 0.82497500 1 O O17 1 0.29271300 0.95808900 0.67502500 1 O O18 1 0.20728700 0.54191100 0.17502500 1 O O19 1 0.70728700 0.45808900 0.32497500 1 O O20 1 0.20728700 0.95808900 0.17502500 1 O O21 1 0.70728700 0.04191100 0.32497500 1 O O22 1 0.79271300 0.45808900 0.82497500 1 O O23 1 0.29271300 0.54191100 0.67502500 1 O O24 1 0.77388500 0.75000000 0.61155300 1 O O25 1 0.27388500 0.25000000 0.88844700 1 O O26 1 0.22611500 0.25000000 0.38844700 1 O O27 1 0.72611500 0.75000000 0.11155300 1 " 560051,mp-560051,False,0.0,-1.0851623053571424,2002,"# generated using pymatgen data_RbSiBiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89040500 _cell_length_b 6.58470600 _cell_length_c 18.19786149 _cell_angle_alpha 72.01593433 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSiBiS4 _chemical_formula_sum 'Rb4 Si4 Bi4 S16' _cell_volume 785.32069859 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25324600 0.70978200 0.03600000 1 Rb Rb1 1 0.24675400 0.70978200 0.53600000 1 Rb Rb2 1 0.75324600 0.29021800 0.46400000 1 Rb Rb3 1 0.74675400 0.29021800 0.96400000 1 Si Si4 1 0.27082600 0.20234000 0.84062100 1 Si Si5 1 0.22917400 0.20234000 0.34062100 1 Si Si6 1 0.77082600 0.79766000 0.65937900 1 Si Si7 1 0.72917400 0.79766000 0.15937900 1 Bi Bi8 1 0.80955400 0.23915000 0.22322600 1 Bi Bi9 1 0.19044600 0.76085000 0.77677400 1 Bi Bi10 1 0.69044600 0.23915000 0.72322600 1 Bi Bi11 1 0.30955400 0.76085000 0.27677400 1 S S12 1 0.51544600 0.99092300 0.64592300 1 S S13 1 0.18115600 0.39772100 0.22229000 1 S S14 1 0.48455400 0.00907700 0.35407700 1 S S15 1 0.01544600 0.00907700 0.85407700 1 S S16 1 0.31884400 0.39772100 0.72229000 1 S S17 1 0.24536300 0.40864900 0.91004000 1 S S18 1 0.75463700 0.59135100 0.08996000 1 S S19 1 0.81884400 0.60227900 0.77771000 1 S S20 1 0.74536300 0.59135100 0.58996000 1 S S21 1 0.25463700 0.40864900 0.41004000 1 S S22 1 0.50779200 0.98670100 0.86519700 1 S S23 1 0.00779200 0.01329900 0.63480300 1 S S24 1 0.49220800 0.01329900 0.13480300 1 S S25 1 0.98455400 0.99092300 0.14592300 1 S S26 1 0.99220800 0.98670100 0.36519700 1 S S27 1 0.68115600 0.60227900 0.27771000 1 " 1202660,mp-1202660,False,0.9486159696153855,0.2404474967307691,2002,"# generated using pymatgen data_HgN4(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77178200 _cell_length_b 11.63835500 _cell_length_c 16.48387400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgN4(ClO3)2 _chemical_formula_sum 'Hg4 N16 Cl8 O24' _cell_volume 1107.28854163 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.75000000 0.24418300 0.66957300 1 Hg Hg1 1 0.75000000 0.25581700 0.16957300 1 Hg Hg2 1 0.25000000 0.75581700 0.33042700 1 Hg Hg3 1 0.25000000 0.74418300 0.83042700 1 N N4 1 0.25000000 0.95363400 0.60521100 1 N N5 1 0.25000000 0.54636600 0.10521100 1 N N6 1 0.75000000 0.04636600 0.39478900 1 N N7 1 0.75000000 0.45363400 0.89478900 1 N N8 1 0.75000000 0.08958000 0.92060700 1 N N9 1 0.75000000 0.41042000 0.42060700 1 N N10 1 0.25000000 0.91042000 0.07939300 1 N N11 1 0.25000000 0.58958000 0.57939300 1 N N12 1 0.25000000 0.25374800 0.78012300 1 N N13 1 0.25000000 0.24625200 0.28012300 1 N N14 1 0.75000000 0.74625200 0.21987700 1 N N15 1 0.75000000 0.75374800 0.71987700 1 N N16 1 0.25000000 0.23821000 0.51218000 1 N N17 1 0.25000000 0.26179000 0.01218000 1 N N18 1 0.75000000 0.76179000 0.48782000 1 N N19 1 0.75000000 0.73821000 0.98782000 1 Cl Cl20 1 0.75000000 0.43970200 0.64601000 1 Cl Cl21 1 0.75000000 0.06029800 0.14601000 1 Cl Cl22 1 0.25000000 0.56029800 0.35399000 1 Cl Cl23 1 0.25000000 0.93970200 0.85399000 1 Cl Cl24 1 0.75000000 0.04783300 0.69236700 1 Cl Cl25 1 0.75000000 0.45216700 0.19236700 1 Cl Cl26 1 0.25000000 0.95216700 0.30763300 1 Cl Cl27 1 0.25000000 0.54783300 0.80763300 1 O O28 1 0.25000000 0.24132600 0.70401400 1 O O29 1 0.25000000 0.25867400 0.20401400 1 O O30 1 0.75000000 0.75867400 0.29598600 1 O O31 1 0.75000000 0.74132600 0.79598600 1 O O32 1 0.06146300 0.26001300 0.81750800 1 O O33 1 0.43853700 0.23998700 0.31750800 1 O O34 1 0.56146300 0.73998700 0.18249200 1 O O35 1 0.93853700 0.76001300 0.68249200 1 O O36 1 0.93853700 0.73998700 0.18249200 1 O O37 1 0.56146300 0.76001300 0.68249200 1 O O38 1 0.43853700 0.26001300 0.81750800 1 O O39 1 0.06146300 0.23998700 0.31750800 1 O O40 1 0.06082800 0.18592000 0.51835100 1 O O41 1 0.43917200 0.31408000 0.01835100 1 O O42 1 0.56082800 0.81408000 0.48164900 1 O O43 1 0.93917200 0.68592000 0.98164900 1 O O44 1 0.93917200 0.81408000 0.48164900 1 O O45 1 0.56082800 0.68592000 0.98164900 1 O O46 1 0.43917200 0.18592000 0.51835100 1 O O47 1 0.06082800 0.31408000 0.01835100 1 O O48 1 0.25000000 0.34488000 0.49982400 1 O O49 1 0.25000000 0.15512000 0.99982400 1 O O50 1 0.75000000 0.65512000 0.50017600 1 O O51 1 0.75000000 0.84488000 0.00017600 1 " 554164,mp-554164,False,0.0,-2.6151231637916665,2002,"# generated using pymatgen data_KLiZnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.15802200 _cell_length_b 10.44247700 _cell_length_c 12.60045100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLiZnP2O7 _chemical_formula_sum 'K4 Li4 Zn4 P8 O28' _cell_volume 678.69212087 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00874900 0.75642900 0.00000000 1 K K1 1 0.49794000 0.49047600 0.50000000 1 K K2 1 0.50206000 0.99047600 0.50000000 1 K K3 1 0.99125100 0.25642900 0.00000000 1 Li Li4 1 0.03848400 0.47487200 0.24989800 1 Li Li5 1 0.96151600 0.97487200 0.24989800 1 Li Li6 1 0.03848400 0.47487200 0.75010200 1 Li Li7 1 0.96151600 0.97487200 0.75010200 1 Zn Zn8 1 0.53233900 0.27306400 0.74873100 1 Zn Zn9 1 0.53233900 0.27306400 0.25126900 1 Zn Zn10 1 0.46766100 0.77306400 0.25126900 1 Zn Zn11 1 0.46766100 0.77306400 0.74873100 1 P P12 1 0.98104900 0.71938200 0.38262600 1 P P13 1 0.01895100 0.21938200 0.61737400 1 P P14 1 0.98104900 0.71938200 0.61737400 1 P P15 1 0.01895100 0.21938200 0.38262600 1 P P16 1 0.53468900 0.52452300 0.11780200 1 P P17 1 0.53468900 0.52452300 0.88219800 1 P P18 1 0.46531100 0.02452300 0.88219800 1 P P19 1 0.46531100 0.02452300 0.11780200 1 O O20 1 0.82574800 0.51351900 0.87273200 1 O O21 1 0.61622900 0.93348100 0.80746900 1 O O22 1 0.31640200 0.23199600 0.62554900 1 O O23 1 0.57029500 0.16248100 0.12706700 1 O O24 1 0.57029500 0.16248100 0.87293300 1 O O25 1 0.91881100 0.08396100 0.62651400 1 O O26 1 0.11782900 0.81488500 0.30696800 1 O O27 1 0.94469800 0.27582500 0.50000000 1 O O28 1 0.91881100 0.08396100 0.37348600 1 O O29 1 0.61622900 0.93348100 0.19253100 1 O O30 1 0.82574800 0.51351900 0.12726800 1 O O31 1 0.31640200 0.23199600 0.37445100 1 O O32 1 0.17425200 0.01351900 0.12726800 1 O O33 1 0.38377100 0.43348100 0.80746900 1 O O34 1 0.08118900 0.58396100 0.37348600 1 O O35 1 0.17425200 0.01351900 0.87273200 1 O O36 1 0.88217100 0.31488500 0.69303200 1 O O37 1 0.44478900 0.47584400 0.00000000 1 O O38 1 0.42970500 0.66248100 0.12706700 1 O O39 1 0.55521100 0.97584400 0.00000000 1 O O40 1 0.11782900 0.81488500 0.69303200 1 O O41 1 0.88217100 0.31488500 0.30696800 1 O O42 1 0.08118900 0.58396100 0.62651400 1 O O43 1 0.42970500 0.66248100 0.87293300 1 O O44 1 0.68359800 0.73199600 0.62554900 1 O O45 1 0.68359800 0.73199600 0.37445100 1 O O46 1 0.05530200 0.77582500 0.50000000 1 O O47 1 0.38377100 0.43348100 0.19253100 1 " 30228,mp-30228,False,0.0,-0.470905378055555,2002,"# generated using pymatgen data_Li4HN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04013068 _cell_length_b 6.04013068 _cell_length_c 6.04013068 _cell_angle_alpha 132.59993984 _cell_angle_beta 132.59993984 _cell_angle_gamma 69.28312169 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4HN _chemical_formula_sum 'Li8 H2 N2' _cell_volume 117.16383957 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.90133100 0.80010500 0.51759300 1 Li Li1 1 0.13373800 0.15133100 0.60122600 1 Li Li2 1 0.55010500 0.53251200 0.39877400 1 Li Li3 1 0.28251200 0.38373800 0.48240700 1 Li Li4 1 0.84866900 0.44989500 0.98240700 1 Li Li5 1 0.61626200 0.09866900 0.89877400 1 Li Li6 1 0.19989500 0.71748800 0.10122600 1 Li Li7 1 0.46748800 0.86626200 0.01759300 1 H H8 1 0.00000000 0.00000000 0.00000000 1 H H9 1 0.75000000 0.25000000 0.50000000 1 N N10 1 0.50000000 0.50000000 0.00000000 1 N N11 1 0.25000000 0.75000000 0.50000000 1 " 19878,mp-19878,False,0.060623883007662194,-0.3831227459770119,2002,"# generated using pymatgen data_YbMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23664300 _cell_length_b 7.19543600 _cell_length_c 7.61825900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbMnGe _chemical_formula_sum 'Yb4 Mn4 Ge4' _cell_volume 232.23876743 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.75000000 0.98962100 0.68344900 1 Yb Yb1 1 0.25000000 0.01037900 0.31655100 1 Yb Yb2 1 0.25000000 0.51037900 0.18344900 1 Yb Yb3 1 0.75000000 0.48962100 0.81655100 1 Mn Mn4 1 0.75000000 0.87044800 0.05704800 1 Mn Mn5 1 0.25000000 0.62955200 0.55704800 1 Mn Mn6 1 0.75000000 0.37044800 0.44295200 1 Mn Mn7 1 0.25000000 0.12955200 0.94295200 1 Ge Ge8 1 0.75000000 0.21323400 0.11193600 1 Ge Ge9 1 0.25000000 0.78676600 0.88806400 1 Ge Ge10 1 0.25000000 0.28676600 0.61193600 1 Ge Ge11 1 0.75000000 0.71323400 0.38806400 1 " 1199180,mp-1199180,False,0.03480610304347742,-1.353884133478261,2002,"# generated using pymatgen data_SiH12C2(NF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88814660 _cell_length_b 6.88814660 _cell_length_c 10.01351580 _cell_angle_alpha 98.10930293 _cell_angle_beta 98.10930293 _cell_angle_gamma 90.12998539 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH12C2(NF3)2 _chemical_formula_sum 'Si2 H24 C4 N4 F12' _cell_volume 465.53389355 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.20196900 0.79803100 0.25000000 1 Si Si1 1 0.79803100 0.20196900 0.75000000 1 H H2 1 0.82325500 0.60479500 0.85580400 1 H H3 1 0.39520500 0.17674500 0.64419600 1 H H4 1 0.17674500 0.39520500 0.14419600 1 H H5 1 0.60479500 0.82325500 0.35580400 1 H H6 1 0.81914400 0.84696300 0.85619200 1 H H7 1 0.15303700 0.18085600 0.64380800 1 H H8 1 0.18085600 0.15303700 0.14380800 1 H H9 1 0.84696300 0.81914400 0.35619200 1 H H10 1 0.95908200 0.75407700 0.98215200 1 H H11 1 0.24592300 0.04091800 0.51784800 1 H H12 1 0.04091800 0.24592300 0.01784800 1 H H13 1 0.75407700 0.95908200 0.48215200 1 H H14 1 0.66516500 0.63532700 0.06007800 1 H H15 1 0.36467300 0.33483500 0.43992200 1 H H16 1 0.33483500 0.36467300 0.93992200 1 H H17 1 0.63532700 0.66516500 0.56007800 1 H H18 1 0.66998100 0.89558400 0.06301100 1 H H19 1 0.10441600 0.33001900 0.43698900 1 H H20 1 0.33001900 0.10441600 0.93698900 1 H H21 1 0.89558400 0.66998100 0.56301100 1 H H22 1 0.51917500 0.74287100 0.92825100 1 H H23 1 0.25712900 0.48082500 0.57174900 1 H H24 1 0.48082500 0.25712900 0.07174900 1 H H25 1 0.74287100 0.51917500 0.42825100 1 C C26 1 0.65751300 0.75398400 0.99767400 1 C C27 1 0.24601600 0.34248700 0.50232600 1 C C28 1 0.34248700 0.24601600 0.00232600 1 C C29 1 0.75398400 0.65751300 0.49767400 1 N N30 1 0.82457000 0.73849100 0.91783100 1 N N31 1 0.26150900 0.17543000 0.58216900 1 N N32 1 0.17543000 0.26150900 0.08216900 1 N N33 1 0.73849100 0.82457000 0.41783100 1 F F34 1 0.02522100 0.97477900 0.25000000 1 F F35 1 0.97477900 0.02522100 0.75000000 1 F F36 1 0.37709300 0.62290700 0.25000000 1 F F37 1 0.62290700 0.37709300 0.75000000 1 F F38 1 0.17983200 0.78224900 0.07414200 1 F F39 1 0.21775100 0.82016800 0.42585800 1 F F40 1 0.82016800 0.21775100 0.92585800 1 F F41 1 0.78224900 0.17983200 0.57414200 1 F F42 1 0.02340000 0.61812800 0.23362100 1 F F43 1 0.38187200 0.97660000 0.26637900 1 F F44 1 0.97660000 0.38187200 0.76637900 1 F F45 1 0.61812800 0.02340000 0.73362100 1 " 1191524,mp-1191524,False,0.188477531318183,-1.203454399242424,2002,"# generated using pymatgen data_CuP2(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45182400 _cell_length_b 6.73905700 _cell_length_c 7.32292500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP2(HO)4 _chemical_formula_sum 'Cu2 P4 H8 O8' _cell_volume 269.04538264 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.00000000 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 P P2 1 0.00000000 0.75000000 0.85577000 1 P P3 1 0.00000000 0.25000000 0.14423000 1 P P4 1 0.50000000 0.75000000 0.36278100 1 P P5 1 0.50000000 0.25000000 0.63721900 1 H H6 1 0.00000000 0.58362800 0.73822900 1 H H7 1 0.00000000 0.41637200 0.26177100 1 H H8 1 0.00000000 0.91637200 0.73822900 1 H H9 1 0.00000000 0.08362800 0.26177100 1 H H10 1 0.70320100 0.75000000 0.48248200 1 H H11 1 0.70320100 0.25000000 0.51751800 1 H H12 1 0.29679900 0.25000000 0.51751800 1 H H13 1 0.29679900 0.75000000 0.48248200 1 O O14 1 0.76067900 0.75000000 0.96545100 1 O O15 1 0.76067900 0.25000000 0.03454900 1 O O16 1 0.23932100 0.25000000 0.03454900 1 O O17 1 0.23932100 0.75000000 0.96545100 1 O O18 1 0.50000000 0.94722700 0.25920100 1 O O19 1 0.50000000 0.05277300 0.74079900 1 O O20 1 0.50000000 0.55277300 0.25920100 1 O O21 1 0.50000000 0.44722700 0.74079900 1 " 18444,mp-18444,False,0.0007090661363617912,-2.2607175690909087,2002,"# generated using pymatgen data_Sr3CuRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79428636 _cell_length_b 6.79428636 _cell_length_c 6.73188464 _cell_angle_alpha 88.79892436 _cell_angle_beta 88.79892436 _cell_angle_gamma 92.32632061 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3CuRhO6 _chemical_formula_sum 'Sr6 Cu2 Rh2 O12' _cell_volume 310.36111939 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.10166900 0.89833100 0.75000000 1 Sr Sr1 1 0.89833100 0.10166900 0.25000000 1 Sr Sr2 1 0.38909400 0.23975100 0.37491400 1 Sr Sr3 1 0.76024900 0.61090600 0.12508600 1 Sr Sr4 1 0.61090600 0.76024900 0.62508600 1 Sr Sr5 1 0.23975100 0.38909400 0.87491400 1 Cu Cu6 1 0.69216200 0.30783800 0.75000000 1 Cu Cu7 1 0.30783800 0.69216200 0.25000000 1 Rh Rh8 1 0.50000000 0.00000000 0.00000000 1 Rh Rh9 1 0.00000000 0.50000000 0.50000000 1 O O10 1 0.39324400 0.71670000 0.96497300 1 O O11 1 0.28330000 0.60675600 0.53502700 1 O O12 1 0.60675600 0.28330000 0.03502700 1 O O13 1 0.71670000 0.39324400 0.46497300 1 O O14 1 0.78042800 0.92578600 0.93085800 1 O O15 1 0.07421400 0.21957200 0.56914200 1 O O16 1 0.21957200 0.07421400 0.06914200 1 O O17 1 0.92578600 0.78042800 0.43085800 1 O O18 1 0.52354100 0.89192500 0.28558300 1 O O19 1 0.10807500 0.47645900 0.21441700 1 O O20 1 0.89192500 0.52354100 0.78558300 1 O O21 1 0.47645900 0.10807500 0.71441700 1 " 23086,mp-23086,False,0.0,-2.4952205137239587,2002,"# generated using pymatgen data_ErSeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96103600 _cell_length_b 7.30294200 _cell_length_c 8.80097400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErSeClO3 _chemical_formula_sum 'Er4 Se4 Cl4 O12' _cell_volume 447.40668538 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.60188300 0.96044100 1 Er Er1 1 0.75000000 0.39811700 0.03955900 1 Er Er2 1 0.25000000 0.10188300 0.53955900 1 Er Er3 1 0.75000000 0.89811700 0.46044100 1 Se Se4 1 0.25000000 0.20986100 0.13310300 1 Se Se5 1 0.75000000 0.79013900 0.86689700 1 Se Se6 1 0.75000000 0.29013900 0.63310300 1 Se Se7 1 0.25000000 0.70986100 0.36689700 1 Cl Cl8 1 0.75000000 0.56298700 0.31675400 1 Cl Cl9 1 0.75000000 0.06298700 0.18324600 1 Cl Cl10 1 0.25000000 0.43701300 0.68324600 1 Cl Cl11 1 0.25000000 0.93701300 0.81675400 1 O O12 1 0.92812200 0.63972700 0.93247900 1 O O13 1 0.42812200 0.36027300 0.06752100 1 O O14 1 0.57187800 0.13972700 0.56752100 1 O O15 1 0.07187800 0.86027300 0.43247900 1 O O16 1 0.07187800 0.36027300 0.06752100 1 O O17 1 0.57187800 0.63972700 0.93247900 1 O O18 1 0.42812200 0.86027300 0.43247900 1 O O19 1 0.75000000 0.74907300 0.67678500 1 O O20 1 0.25000000 0.75092700 0.17678500 1 O O21 1 0.75000000 0.24907300 0.82321500 1 O O22 1 0.25000000 0.25092700 0.32321500 1 O O23 1 0.92812200 0.13972700 0.56752100 1 " 572728,mp-572728,False,0.0,-1.5031370167332132,2002,"# generated using pymatgen data_CsV2I3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.21641000 _cell_length_b 9.72598166 _cell_length_c 9.72598166 _cell_angle_alpha 66.73615743 _cell_angle_beta 65.01412019 _cell_angle_gamma 65.01412019 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsV2I3O13 _chemical_formula_sum 'Cs2 V4 I6 O26' _cell_volume 615.97773346 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.62161100 0.85908500 0.64091500 1 Cs Cs1 1 0.12161100 0.14091500 0.35908500 1 V V2 1 0.75105000 0.11003300 0.14707500 1 V V3 1 0.25105000 0.64707500 0.61003300 1 V V4 1 0.00815700 0.88996800 0.85292500 1 V V5 1 0.50815700 0.35292500 0.38996700 1 I I6 1 0.11438400 0.23621000 0.75021200 1 I I7 1 0.60080600 0.74978800 0.26379000 1 I I8 1 0.61438400 0.25021200 0.73621000 1 I I9 1 0.89786700 0.52385900 0.97614100 1 I I10 1 0.39786700 0.47614100 0.02385900 1 I I11 1 0.10080600 0.76379000 0.24978800 1 O O12 1 0.44281100 0.14643700 0.81236000 1 O O13 1 0.20730600 0.73842500 0.76157500 1 O O14 1 0.90160800 0.68764000 0.35356300 1 O O15 1 0.46971500 0.72362600 0.48252000 1 O O16 1 0.69077300 0.58169200 0.91830800 1 O O17 1 0.34239100 0.50000000 0.50000000 1 O O18 1 0.59821200 0.01976400 0.28029800 1 O O19 1 0.37001000 0.47726900 0.22657300 1 O O20 1 0.96971500 0.98251900 0.22362700 1 O O21 1 0.89827400 0.98023600 0.71970100 1 O O22 1 0.94281100 0.31236000 0.64643700 1 O O23 1 0.66354900 0.54711200 0.25319900 1 O O24 1 0.96386000 0.24680200 0.95288700 1 O O25 1 0.40160800 0.85356200 0.18764000 1 O O26 1 0.19077300 0.41830800 0.08169200 1 O O27 1 0.07385200 0.52273100 0.77342700 1 O O28 1 0.16354900 0.75319800 0.04711300 1 O O29 1 0.70730600 0.26157500 0.23842500 1 O O30 1 0.17586100 0.01748000 0.77637300 1 O O31 1 0.57385200 0.27342700 0.02273100 1 O O32 1 0.09821200 0.78029800 0.51976400 1 O O33 1 0.39827400 0.21970100 0.48023600 1 O O34 1 0.67586100 0.27637300 0.51748000 1 O O35 1 0.46386000 0.45288800 0.74680100 1 O O36 1 0.87001000 0.72657300 0.97726900 1 O O37 1 0.84239100 0.00000000 0.00000000 1 " 554147,mp-554147,False,0.0,-1.1116819630024513,2002,"# generated using pymatgen data_Rb2Nb2P2S11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14772100 _cell_length_b 7.13492000 _cell_length_c 18.88364577 _cell_angle_alpha 81.40577962 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Nb2P2S11 _chemical_formula_sum 'Rb4 Nb4 P4 S22' _cell_volume 952.22256250 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.74833700 0.99607500 1 Rb Rb1 1 0.75000000 0.25166300 0.00392500 1 Rb Rb2 1 0.25000000 0.77245900 0.50768800 1 Rb Rb3 1 0.75000000 0.22754100 0.49231200 1 Nb Nb4 1 0.95091700 0.30266200 0.75547400 1 Nb Nb5 1 0.45091700 0.69733800 0.24452600 1 Nb Nb6 1 0.04908300 0.69733800 0.24452600 1 Nb Nb7 1 0.54908300 0.30266200 0.75547400 1 P P8 1 0.25000000 0.31266900 0.89240500 1 P P9 1 0.25000000 0.20810100 0.62645800 1 P P10 1 0.75000000 0.68733100 0.10759500 1 P P11 1 0.75000000 0.79189900 0.37354200 1 S S12 1 0.75000000 0.59975600 0.73266700 1 S S13 1 0.75000000 0.73706000 0.48101100 1 S S14 1 0.52215000 0.52003600 0.14246400 1 S S15 1 0.25000000 0.93601500 0.18725000 1 S S16 1 0.75000000 0.77017600 0.00216400 1 S S17 1 0.75000000 0.43917000 0.65386300 1 S S18 1 0.25000000 0.56083000 0.34613700 1 S S19 1 0.25000000 0.22982400 0.99783600 1 S S20 1 0.25000000 0.45408600 0.67600700 1 S S21 1 0.75000000 0.89142700 0.17487500 1 S S22 1 0.75000000 0.06398500 0.81275000 1 S S23 1 0.01646800 0.06165200 0.66692200 1 S S24 1 0.97785000 0.52003600 0.14246400 1 S S25 1 0.25000000 0.40024400 0.26733300 1 S S26 1 0.25000000 0.26294000 0.51898900 1 S S27 1 0.48353200 0.06165200 0.66692200 1 S S28 1 0.02215000 0.47996400 0.85753600 1 S S29 1 0.47785000 0.47996400 0.85753600 1 S S30 1 0.98353200 0.93834800 0.33307800 1 S S31 1 0.25000000 0.10857300 0.82512500 1 S S32 1 0.75000000 0.54591400 0.32399300 1 S S33 1 0.51646800 0.93834800 0.33307800 1 " 30214,mp-30214,False,0.00743722789583412,-2.277121779166667,2002,"# generated using pymatgen data_SbIF10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.22101035 _cell_length_b 12.22101035 _cell_length_c 12.22101035 _cell_angle_alpha 139.86746641 _cell_angle_beta 139.54607187 _cell_angle_gamma 58.29920360 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbIF10 _chemical_formula_sum 'Sb4 I4 F40' _cell_volume 756.39515889 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.66399800 0.41399800 0.25000000 1 Sb Sb1 1 0.83600200 0.08600200 0.75000000 1 Sb Sb2 1 0.33600200 0.58600200 0.75000000 1 Sb Sb3 1 0.16399800 0.91399800 0.25000000 1 I I4 1 0.60047300 0.85047300 0.75000000 1 I I5 1 0.89952700 0.64952700 0.25000000 1 I I6 1 0.39952700 0.14952700 0.25000000 1 I I7 1 0.10047300 0.35047300 0.75000000 1 F F8 1 0.61010000 0.12857400 0.56862800 1 F F9 1 0.88990000 0.45852800 0.51847400 1 F F10 1 0.44005400 0.37142600 0.98152600 1 F F11 1 0.05994600 0.04147200 0.93137200 1 F F12 1 0.38990000 0.87142600 0.43137200 1 F F13 1 0.11010000 0.54147200 0.48152600 1 F F14 1 0.55994600 0.62857400 0.01847400 1 F F15 1 0.94005400 0.95852800 0.06862800 1 F F16 1 0.16339000 0.17391400 0.74661800 1 F F17 1 0.33661000 0.08322800 0.01052300 1 F F18 1 0.57270400 0.32608600 0.48947700 1 F F19 1 0.92729600 0.41677200 0.75338200 1 F F20 1 0.83661000 0.82608600 0.25338200 1 F F21 1 0.66339000 0.91677200 0.98947700 1 F F22 1 0.42729600 0.67391400 0.51052300 1 F F23 1 0.07270400 0.58322800 0.24661800 1 F F24 1 0.92243100 0.17449200 0.44197500 1 F F25 1 0.57756900 0.01954400 0.25206100 1 F F26 1 0.26748300 0.32550800 0.24793900 1 F F27 1 0.23251700 0.48045600 0.05802500 1 F F28 1 0.07756900 0.82550800 0.55802500 1 F F29 1 0.42243100 0.98045600 0.74793900 1 F F30 1 0.73251700 0.67449200 0.75206100 1 F F31 1 0.76748300 0.51954400 0.94197500 1 F F32 1 0.25302000 0.00302000 0.25000000 1 F F33 1 0.24698000 0.49698000 0.75000000 1 F F34 1 0.74698000 0.99698000 0.75000000 1 F F35 1 0.75302000 0.50302000 0.25000000 1 F F36 1 0.07514800 0.82514800 0.25000000 1 F F37 1 0.42485200 0.67485200 0.75000000 1 F F38 1 0.92485200 0.17485200 0.75000000 1 F F39 1 0.57514800 0.32514800 0.25000000 1 F F40 1 0.20755600 0.14171600 0.52003600 1 F F41 1 0.29244400 0.81248000 0.93415900 1 F F42 1 0.37832000 0.35828400 0.56584100 1 F F43 1 0.12168000 0.68752000 0.97996400 1 F F44 1 0.79244400 0.85828400 0.47996400 1 F F45 1 0.70755600 0.18752000 0.06584100 1 F F46 1 0.62168000 0.64171600 0.43415900 1 F F47 1 0.87832000 0.31248000 0.02003600 1 " 557821,mp-557821,False,0.0,-2.911254008782051,2002,"# generated using pymatgen data_Ca3Cr3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.09631200 _cell_length_b 9.14079408 _cell_length_c 10.02109039 _cell_angle_alpha 104.82262514 _cell_angle_beta 106.23175431 _cell_angle_gamma 109.88760553 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Cr3(PO4)4 _chemical_formula_sum 'Ca6 Cr6 P8 O32' _cell_volume 693.15789316 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.67750800 0.65050300 0.21093200 1 Ca Ca1 1 0.52047800 0.00008600 0.80031900 1 Ca Ca2 1 0.32249200 0.34949700 0.78906800 1 Ca Ca3 1 0.47952200 0.99991400 0.19968100 1 Ca Ca4 1 0.27146800 0.28445500 0.29237700 1 Ca Ca5 1 0.72853200 0.71554500 0.70762300 1 Cr Cr6 1 0.94173000 0.18980500 0.41647700 1 Cr Cr7 1 0.04957900 0.80335800 0.11189400 1 Cr Cr8 1 0.05827000 0.81019500 0.58352300 1 Cr Cr9 1 0.04693500 0.51744200 0.26999300 1 Cr Cr10 1 0.95042100 0.19664200 0.88810700 1 Cr Cr11 1 0.95306500 0.48255800 0.73000700 1 P P12 1 0.73263100 0.42052500 0.39112400 1 P P13 1 0.26736900 0.57947500 0.60887600 1 P P14 1 0.81201000 0.98915300 0.07490200 1 P P15 1 0.75917000 0.44085600 0.94302800 1 P P16 1 0.24083000 0.55914400 0.05697200 1 P P17 1 0.26291800 0.06236800 0.48385000 1 P P18 1 0.18799000 0.01084700 0.92509800 1 P P19 1 0.73708200 0.93763200 0.51615000 1 O O20 1 0.36791800 0.03364400 0.94675500 1 O O21 1 0.62751700 0.88506200 0.34690500 1 O O22 1 0.55736400 0.40913400 0.30396100 1 O O23 1 0.08791600 0.43508400 0.89888800 1 O O24 1 0.82479600 0.81499900 0.51492200 1 O O25 1 0.12472700 0.87462400 0.41461900 1 O O26 1 0.59548000 0.43080000 0.95997600 1 O O27 1 0.75990100 0.26569000 0.90111200 1 O O28 1 0.84129100 0.84317900 0.11333400 1 O O29 1 0.13074700 0.46070300 0.64814400 1 O O30 1 0.86925300 0.53929700 0.35185600 1 O O31 1 0.78553600 0.50544100 0.56375700 1 O O32 1 0.17520400 0.18500100 0.48507800 1 O O33 1 0.20607300 0.47673800 0.16950800 1 O O34 1 0.79392700 0.52326200 0.83049200 1 O O35 1 0.21446400 0.49455900 0.43624300 1 O O36 1 0.91208400 0.56491600 0.10111200 1 O O37 1 0.63208200 0.96635600 0.05324500 1 O O38 1 0.17432700 0.02051500 0.08018600 1 O O39 1 0.95424900 0.16238000 0.20242700 1 O O40 1 0.37248300 0.11493800 0.65309500 1 O O41 1 0.82567300 0.97948500 0.91981400 1 O O42 1 0.26597300 0.75394700 0.64727200 1 O O43 1 0.63723200 0.90769300 0.61628900 1 O O44 1 0.24009900 0.73430900 0.09888800 1 O O45 1 0.04575100 0.83762000 0.79757300 1 O O46 1 0.44263600 0.59086600 0.69603900 1 O O47 1 0.73402700 0.24605300 0.35272800 1 O O48 1 0.15870900 0.15682100 0.88666600 1 O O49 1 0.40452000 0.56920000 0.04002400 1 O O50 1 0.36276800 0.09230700 0.38371100 1 O O51 1 0.87527300 0.12537600 0.58538100 1 " 1182001,mp-1182001,False,0.03707070351648323,-2.9737003076923085,2002,"# generated using pymatgen data_Ca3V2O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63223898 _cell_length_b 5.63223898 _cell_length_c 7.13919667 _cell_angle_alpha 66.71465558 _cell_angle_beta 66.71465558 _cell_angle_gamma 59.44545380 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3V2O8 _chemical_formula_sum 'Ca3 V2 O8' _cell_volume 173.64738956 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.80509100 0.80509100 0.59084000 1 Ca Ca1 1 0.19490900 0.19490900 0.40916000 1 Ca Ca2 1 0.00000000 0.00000000 0.00000000 1 V V3 1 0.59405000 0.59405000 0.21420300 1 V V4 1 0.40595000 0.40595000 0.78579700 1 O O5 1 0.73799900 0.22467800 0.30527300 1 O O6 1 0.67821800 0.67821800 0.94468700 1 O O7 1 0.26382600 0.26382600 0.70137000 1 O O8 1 0.22467800 0.73799900 0.30527300 1 O O9 1 0.26200100 0.77532200 0.69472700 1 O O10 1 0.77532200 0.26200100 0.69472700 1 O O11 1 0.32178200 0.32178200 0.05531300 1 O O12 1 0.73617400 0.73617400 0.29863000 1 " 1191659,mp-1191659,False,0.9784539872727258,-0.5054433022727277,2002,"# generated using pymatgen data_Co(C2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60868700 _cell_length_b 7.60868700 _cell_length_c 7.17946424 _cell_angle_alpha 62.32805152 _cell_angle_beta 62.32805152 _cell_angle_gamma 54.36964000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co(C2O3)2 _chemical_formula_sum 'Co2 C8 O12' _cell_volume 288.12952252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.50000000 0.00000000 1 Co Co1 1 0.50000000 0.00000000 0.50000000 1 C C2 1 0.03685000 0.24873400 0.44098800 1 C C3 1 0.75126600 0.96315000 0.05901200 1 C C4 1 0.96315000 0.75126600 0.55901200 1 C C5 1 0.24873400 0.03685000 0.94098800 1 C C6 1 0.92373700 0.16255500 0.65878400 1 C C7 1 0.83744500 0.07626300 0.84121600 1 C C8 1 0.07626300 0.83744500 0.34121600 1 C C9 1 0.16255500 0.92373700 0.15878400 1 O O10 1 0.92016800 0.35385100 0.30488200 1 O O11 1 0.64614900 0.07983200 0.19511800 1 O O12 1 0.07983200 0.64614900 0.69511800 1 O O13 1 0.35385100 0.92016800 0.80488200 1 O O14 1 0.23213100 0.22488000 0.39059700 1 O O15 1 0.77512000 0.76786900 0.10940300 1 O O16 1 0.76786900 0.77512000 0.60940300 1 O O17 1 0.22488000 0.23213100 0.89059700 1 O O18 1 0.78731100 0.48312300 0.98511900 1 O O19 1 0.51687700 0.21268900 0.51488100 1 O O20 1 0.21268900 0.51687700 0.01488100 1 O O21 1 0.48312300 0.78731100 0.48511900 1 " 20816,mp-20816,False,0.02262300599999989,-0.7376901869999998,2002,"# generated using pymatgen data_Gd2AlGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89754404 _cell_length_b 5.89754404 _cell_length_c 7.78628212 _cell_angle_alpha 76.71753545 _cell_angle_beta 76.71753545 _cell_angle_gamma 57.77569551 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2AlGe2 _chemical_formula_sum 'Gd4 Al2 Ge4' _cell_volume 221.07237702 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.22516200 0.48478700 0.64712300 1 Gd Gd1 1 0.77483800 0.51521300 0.35287700 1 Gd Gd2 1 0.48478700 0.22516200 0.14712300 1 Gd Gd3 1 0.51521300 0.77483800 0.85287700 1 Al Al4 1 0.16327400 0.83672600 0.25000000 1 Al Al5 1 0.83672600 0.16327400 0.75000000 1 Ge Ge6 1 0.73428200 0.99131700 0.49817500 1 Ge Ge7 1 0.26571800 0.00868300 0.50182500 1 Ge Ge8 1 0.99131700 0.73428200 0.99817500 1 Ge Ge9 1 0.00868300 0.26571800 0.00182500 1 " 1182074,mp-1182074,False,0.2274738845833335,-2.4046633933333332,2002,"# generated using pymatgen data_Ca2CoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.25910021 _cell_length_b 3.25910021 _cell_length_c 11.00698242 _cell_angle_alpha 84.55948686 _cell_angle_beta 84.55948686 _cell_angle_gamma 89.83593415 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CoO3 _chemical_formula_sum 'Ca2 Co1 O3' _cell_volume 115.86005276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.30574200 0.30574200 0.28906100 1 Ca Ca1 1 0.17476100 0.17476100 0.70259800 1 Co Co2 1 0.72501100 0.72501100 0.49591000 1 O O3 1 0.67727400 0.67727400 0.69909600 1 O O4 1 0.24609500 0.24609500 0.49581800 1 O O5 1 0.80511700 0.80511700 0.29251600 1 " 19794,mp-19794,False,0.0,-0.806807987777777,2002,"# generated using pymatgen data_EuSnP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26987300 _cell_length_b 4.26987300 _cell_length_c 8.73492400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuSnP _chemical_formula_sum 'Eu2 Sn2 P2' _cell_volume 159.25352222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.50000000 0.16851300 1 Eu Eu1 1 0.50000000 0.00000000 0.83148700 1 Sn Sn2 1 0.50000000 0.00000000 0.45038600 1 Sn Sn3 1 0.00000000 0.50000000 0.54961400 1 P P4 1 0.00000000 0.50000000 0.83634700 1 P P5 1 0.50000000 0.00000000 0.16365300 1 " 23114,mp-23114,False,0.0,-2.3488522940476195,2002,"# generated using pymatgen data_Sr2Co(BrO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80191709 _cell_length_b 17.83705208 _cell_length_c 5.80191989 _cell_angle_alpha 99.35997899 _cell_angle_beta 90.00951753 _cell_angle_gamma 80.64464641 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Co(BrO)2 _chemical_formula_sum 'Sr8 Co4 Br8 O8' _cell_volume 584.34839701 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.29738800 0.40525000 0.70265300 1 Sr Sr1 1 0.79735600 0.40525000 0.20262100 1 Sr Sr2 1 0.54738900 0.90525000 0.95265300 1 Sr Sr3 1 0.04735900 0.90525000 0.45262200 1 Sr Sr4 1 0.45261300 0.09474900 0.04734600 1 Sr Sr5 1 0.95264100 0.09474900 0.54737900 1 Sr Sr6 1 0.70264400 0.59475000 0.29737800 1 Sr Sr7 1 0.20261200 0.59475000 0.79734900 1 Co Co8 1 0.49999700 0.00000000 0.49999800 1 Co Co9 1 0.25000200 0.50000100 0.25000300 1 Co Co10 1 0.99999900 0.00000000 0.99999900 1 Co Co11 1 0.75000200 0.50000100 0.75000200 1 Br Br12 1 0.41377200 0.17256600 0.58623800 1 Br Br13 1 0.91378700 0.17256400 0.08622000 1 Br Br14 1 0.66378100 0.67256400 0.83621400 1 Br Br15 1 0.16376300 0.67256600 0.33623200 1 Br Br16 1 0.33623200 0.32743300 0.16376300 1 Br Br17 1 0.83621100 0.32743600 0.66377900 1 Br Br18 1 0.58623400 0.82743300 0.41376800 1 Br Br19 1 0.08621900 0.82743600 0.91378700 1 O O20 1 0.25000100 0.00000200 0.25000200 1 O O21 1 0.74999900 0.00000300 0.74999900 1 O O22 1 0.50000100 0.49999800 0.50000100 1 O O23 1 0.00000200 0.50000000 0.00000300 1 O O24 1 0.75001000 0.99997500 0.24998600 1 O O25 1 0.24998700 0.00002800 0.75001200 1 O O26 1 0.99998700 0.50002400 0.50001300 1 O O27 1 0.50001400 0.49997300 0.99998600 1 " 5857,mp-5857,False,0.0988991514285722,-3.2754150778571423,2002,"# generated using pymatgen data_MgAl2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.81448400 _cell_length_b 8.75890600 _cell_length_c 10.03259800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl2O4 _chemical_formula_sum 'Mg4 Al8 O16' _cell_volume 247.32160735 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.75000000 0.74556000 0.15181800 1 Mg Mg1 1 0.25000000 0.25444000 0.84818200 1 Mg Mg2 1 0.75000000 0.24556000 0.34818200 1 Mg Mg3 1 0.25000000 0.75444000 0.65181800 1 Al Al4 1 0.25000000 0.44130300 0.61667000 1 Al Al5 1 0.75000000 0.55869700 0.38333000 1 Al Al6 1 0.25000000 0.94130300 0.88333000 1 Al Al7 1 0.75000000 0.05869700 0.11667000 1 Al Al8 1 0.75000000 0.08672300 0.60352300 1 Al Al9 1 0.25000000 0.91327700 0.39647700 1 Al Al10 1 0.75000000 0.58672300 0.89647700 1 Al Al11 1 0.25000000 0.41327700 0.10352300 1 O O12 1 0.25000000 0.41181500 0.42966500 1 O O13 1 0.75000000 0.58818500 0.57033500 1 O O14 1 0.25000000 0.91181500 0.07033500 1 O O15 1 0.75000000 0.08818500 0.92966500 1 O O16 1 0.25000000 0.53694100 0.78360100 1 O O17 1 0.75000000 0.46305900 0.21639900 1 O O18 1 0.25000000 0.03694100 0.71639900 1 O O19 1 0.75000000 0.96305900 0.28360100 1 O O20 1 0.25000000 0.11985000 0.47069100 1 O O21 1 0.75000000 0.88015000 0.52930900 1 O O22 1 0.25000000 0.61985000 0.02930900 1 O O23 1 0.75000000 0.38015000 0.97069100 1 O O24 1 0.75000000 0.29933800 0.66836500 1 O O25 1 0.25000000 0.70066200 0.33163500 1 O O26 1 0.75000000 0.79933800 0.83163500 1 O O27 1 0.25000000 0.20066200 0.16836500 1 " 505740,mp-505740,False,0.04089612428571332,-1.4965937449107136,2002,"# generated using pymatgen data_Eu2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02367300 _cell_length_b 7.00886500 _cell_length_c 8.43232899 _cell_angle_alpha 72.19243799 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2GeSe4 _chemical_formula_sum 'Eu4 Ge2 Se8' _cell_volume 395.21833699 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.75000000 0.27158100 0.05631000 1 Eu Eu1 1 0.25000000 0.72841900 0.94369000 1 Eu Eu2 1 0.25000000 0.75181200 0.43669700 1 Eu Eu3 1 0.75000000 0.24818800 0.56330300 1 Ge Ge4 1 0.75000000 0.73073800 0.19667900 1 Ge Ge5 1 0.25000000 0.26926200 0.80332100 1 Se Se6 1 0.49125100 0.49849000 0.25769100 1 Se Se7 1 0.75000000 0.91368100 0.90719100 1 Se Se8 1 0.25000000 0.08631900 0.09280900 1 Se Se9 1 0.00874900 0.49849000 0.25769100 1 Se Se10 1 0.25000000 0.07533400 0.61454500 1 Se Se11 1 0.99125100 0.50151000 0.74230900 1 Se Se12 1 0.50874900 0.50151000 0.74230900 1 Se Se13 1 0.75000000 0.92466600 0.38545500 1 " 1191835,mp-1191835,False,0.24386738369999694,-0.887890181787501,2002,"# generated using pymatgen data_CuH10Se2(NO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57160300 _cell_length_b 7.59358990 _cell_length_c 7.68431895 _cell_angle_alpha 108.14142170 _cell_angle_beta 111.05731035 _cell_angle_gamma 88.28867926 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH10Se2(NO5)2 _chemical_formula_sum 'Cu1 H10 Se2 N2 O10' _cell_volume 287.08403423 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.00000000 1 H H1 1 0.27359100 0.26977600 0.47527500 1 H H2 1 0.72640900 0.73022400 0.52472500 1 H H3 1 0.12138100 0.10410400 0.25577200 1 H H4 1 0.87861900 0.89589600 0.74422800 1 H H5 1 0.95620200 0.20778800 0.39825600 1 H H6 1 0.04379800 0.79221200 0.60174400 1 H H7 1 0.06299500 0.33360000 0.28700700 1 H H8 1 0.93700500 0.66640000 0.71299300 1 H H9 1 0.28233500 0.23629700 0.98625600 1 H H10 1 0.71766500 0.76370300 0.01374400 1 Se Se11 1 0.17226600 0.71391500 0.26456700 1 Se Se12 1 0.82773400 0.28608500 0.73543300 1 N N13 1 0.10526500 0.22980000 0.35324200 1 N N14 1 0.89473500 0.77020000 0.64675800 1 O O15 1 0.03964800 0.84205200 0.11972000 1 O O16 1 0.96035200 0.15794800 0.88028000 1 O O17 1 0.27214800 0.83723300 0.50181200 1 O O18 1 0.72785200 0.16276700 0.49818800 1 O O19 1 0.96807200 0.53121800 0.20792900 1 O O20 1 0.03192800 0.46878200 0.79207100 1 O O21 1 0.46175100 0.63612900 0.24369700 1 O O22 1 0.53824900 0.36387100 0.75630300 1 O O23 1 0.47089400 0.28599800 0.04815800 1 O O24 1 0.52910600 0.71400200 0.95184200 1 " 13452,mp-13452,False,0.0,-0.506112018333333,2002,"# generated using pymatgen data_BePd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.33792793 _cell_length_b 5.33792793 _cell_length_c 5.33792793 _cell_angle_alpha 149.88398037 _cell_angle_beta 149.88398037 _cell_angle_gamma 43.11173362 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePd2 _chemical_formula_sum 'Be1 Pd2' _cell_volume 38.19062931 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.00000000 0.00000000 1 Pd Pd1 1 0.35665900 0.35665900 0.00000000 1 Pd Pd2 1 0.64334100 0.64334100 0.00000000 1 " 1102642,mp-1102642,False,0.7956838153906252,0.1312425220833333,2002,"# generated using pymatgen data_CdCBr3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68127392 _cell_length_b 7.68127392 _cell_length_c 6.85076300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.90592209 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCBr3N _chemical_formula_sum 'Cd2 C2 Br6 N2' _cell_volume 350.38621163 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00028600 0.99971400 0.31888500 1 Cd Cd1 1 0.99971400 0.00028600 0.81888500 1 C C2 1 0.66325100 0.33674900 0.64203700 1 C C3 1 0.33674900 0.66325100 0.14203700 1 Br Br4 1 0.33463600 0.16773800 0.06603200 1 Br Br5 1 0.83226200 0.66536400 0.06603200 1 Br Br6 1 0.66536400 0.83226200 0.56603200 1 Br Br7 1 0.16773800 0.33463600 0.56603200 1 Br Br8 1 0.16700300 0.83299700 0.56750100 1 Br Br9 1 0.83299700 0.16700300 0.06750100 1 N N10 1 0.67434400 0.32565600 0.47121200 1 N N11 1 0.32565600 0.67434400 0.97121200 1 " 13453,mp-13453,False,0.0,-0.38197974749999997,2002,"# generated using pymatgen data_BePd3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07933909 _cell_length_b 5.07933909 _cell_length_c 7.69467900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.14068522 _symmetry_Int_Tables_number 1 _chemical_formula_structural BePd3 _chemical_formula_sum 'Be2 Pd6' _cell_volume 107.71276806 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.25294700 0.74705300 0.75000000 1 Be Be1 1 0.74705300 0.25294700 0.25000000 1 Pd Pd2 1 0.56726800 0.43273200 0.75000000 1 Pd Pd3 1 0.43273200 0.56726800 0.25000000 1 Pd Pd4 1 0.86362200 0.13637800 0.93889200 1 Pd Pd5 1 0.13637800 0.86362200 0.06110800 1 Pd Pd6 1 0.13637800 0.86362200 0.43889200 1 Pd Pd7 1 0.86362200 0.13637800 0.56110800 1 " 557799,mp-557799,False,0.0,-1.895658526041667,2002,"# generated using pymatgen data_As2Pb(XeF6)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90984923 _cell_length_b 8.90984923 _cell_length_c 11.33864710 _cell_angle_alpha 83.91211878 _cell_angle_beta 83.91211878 _cell_angle_gamma 90.30152957 _symmetry_Int_Tables_number 1 _chemical_formula_structural As2Pb(XeF6)3 _chemical_formula_sum 'As4 Pb2 Xe6 F36' _cell_volume 889.87505927 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.20001000 0.20001000 0.39835200 1 As As1 1 0.50000000 0.00000000 0.00000000 1 As As2 1 0.79999000 0.79999000 0.60164800 1 As As3 1 0.00000000 0.50000000 0.00000000 1 Pb Pb4 1 0.28635800 0.28635800 0.72141600 1 Pb Pb5 1 0.71364200 0.71364200 0.27858400 1 Xe Xe6 1 0.20470200 0.68349500 0.33585800 1 Xe Xe7 1 0.00000000 0.00000000 0.00000000 1 Xe Xe8 1 0.79529800 0.31650500 0.66414200 1 Xe Xe9 1 0.31650500 0.79529800 0.66414200 1 Xe Xe10 1 0.68349500 0.20470200 0.33585800 1 Xe Xe11 1 0.50000000 0.50000000 0.00000000 1 F F12 1 0.56930600 0.28186000 0.63670500 1 F F13 1 0.03174300 0.64183100 0.87909100 1 F F14 1 0.09535000 0.09535000 0.31208900 1 F F15 1 0.69077300 0.69077300 0.50955100 1 F F16 1 0.96825700 0.35816900 0.12090900 1 F F17 1 0.29999500 0.29999500 0.27133600 1 F F18 1 0.06134000 0.34135300 0.40195000 1 F F19 1 0.30922700 0.30922700 0.49044900 1 F F20 1 0.64183100 0.03174300 0.87909100 1 F F21 1 0.70000500 0.70000500 0.72866400 1 F F22 1 0.86192000 0.41323600 0.92731200 1 F F23 1 0.41323600 0.86192000 0.92731200 1 F F24 1 0.58676400 0.13808000 0.07268800 1 F F25 1 0.91035900 0.91035900 0.16997000 1 F F26 1 0.43069400 0.71814000 0.36329500 1 F F27 1 0.85599900 0.61294400 0.06992600 1 F F28 1 0.90465000 0.90465000 0.68791100 1 F F29 1 0.61294400 0.85599900 0.06992600 1 F F30 1 0.89024300 0.89024300 0.46523400 1 F F31 1 0.28186000 0.56930600 0.63670500 1 F F32 1 0.35598600 0.02068300 0.68551900 1 F F33 1 0.93866000 0.65864700 0.59805000 1 F F34 1 0.13808000 0.58676400 0.07268800 1 F F35 1 0.46084800 0.46084800 0.82738800 1 F F36 1 0.35816900 0.96825700 0.12090900 1 F F37 1 0.71814000 0.43069400 0.36329500 1 F F38 1 0.65864700 0.93866000 0.59805000 1 F F39 1 0.38705600 0.14400100 0.93007400 1 F F40 1 0.10975700 0.10975700 0.53476600 1 F F41 1 0.08964100 0.08964100 0.83003000 1 F F42 1 0.64401400 0.97931700 0.31448100 1 F F43 1 0.14400100 0.38705600 0.93007400 1 F F44 1 0.97931700 0.64401400 0.31448100 1 F F45 1 0.53915200 0.53915200 0.17261200 1 F F46 1 0.34135300 0.06134000 0.40195000 1 F F47 1 0.02068300 0.35598600 0.68551900 1 " 1191804,mp-1191804,False,0.2977004754166632,-2.5389785495833324,2002,"# generated using pymatgen data_BaSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16066600 _cell_length_b 7.29712787 _cell_length_c 7.64734080 _cell_angle_alpha 89.35327662 _cell_angle_beta 89.58586984 _cell_angle_gamma 88.27971265 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSiO4 _chemical_formula_sum 'Ba4 Si4 O16' _cell_volume 399.37608150 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.57165900 0.79058700 0.20906900 1 Ba Ba1 1 0.42834100 0.20941300 0.79093100 1 Ba Ba2 1 0.89069900 0.73251400 0.70799700 1 Ba Ba3 1 0.10930100 0.26748600 0.29200300 1 Si Si4 1 0.07251900 0.75426100 0.20625100 1 Si Si5 1 0.92748100 0.24573900 0.79374900 1 Si Si6 1 0.38700500 0.72714000 0.70653500 1 Si Si7 1 0.61299500 0.27286000 0.29346500 1 O O8 1 0.93874600 0.66552900 0.35881100 1 O O9 1 0.06125400 0.33447100 0.64118900 1 O O10 1 0.21943400 0.59376000 0.13353300 1 O O11 1 0.78056600 0.40624000 0.86646700 1 O O12 1 0.20191200 0.90658800 0.29763200 1 O O13 1 0.79808800 0.09341200 0.70236800 1 O O14 1 0.93690200 0.83808800 0.05170000 1 O O15 1 0.06309800 0.16191200 0.94830000 1 O O16 1 0.24364300 0.89524400 0.63823400 1 O O17 1 0.75635700 0.10475600 0.36176600 1 O O18 1 0.52837600 0.66157300 0.54859100 1 O O19 1 0.47162400 0.33842700 0.45140900 1 O O20 1 0.51227300 0.82027600 0.85777400 1 O O21 1 0.48772700 0.17972400 0.14222600 1 O O22 1 0.26809400 0.55810500 0.79393100 1 O O23 1 0.73190600 0.44189500 0.20606900 1 " 18462,mp-18462,False,0.0,-0.4875067414999999,2002,"# generated using pymatgen data_TbGa3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44970000 _cell_length_b 6.44970000 _cell_length_c 6.44970000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbGa3Os _chemical_formula_sum 'Tb3 Ga9 Os3' _cell_volume 268.29868449 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.00000000 0.00000000 1 Tb Tb1 1 0.00000000 0.00000000 0.50000000 1 Tb Tb2 1 0.00000000 0.50000000 0.00000000 1 Ga Ga3 1 0.00000000 0.00000000 0.00000000 1 Ga Ga4 1 0.71039600 0.71039600 0.71039600 1 Ga Ga5 1 0.71039600 0.28960400 0.71039600 1 Ga Ga6 1 0.28960400 0.71039600 0.71039600 1 Ga Ga7 1 0.71039600 0.71039600 0.28960400 1 Ga Ga8 1 0.71039600 0.28960400 0.28960400 1 Ga Ga9 1 0.28960400 0.28960400 0.28960400 1 Ga Ga10 1 0.28960400 0.71039600 0.28960400 1 Ga Ga11 1 0.28960400 0.28960400 0.71039600 1 Os Os12 1 0.00000000 0.50000000 0.50000000 1 Os Os13 1 0.50000000 0.50000000 0.00000000 1 Os Os14 1 0.50000000 0.00000000 0.50000000 1 " 754514,mp-754514,False,1.0378219199999998,1.0378219199999998,2002,"# generated using pymatgen data_N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37532827 _cell_length_b 4.37532827 _cell_length_c 4.37532827 _cell_angle_alpha 151.32068696 _cell_angle_beta 134.48620878 _cell_angle_gamma 54.68599791 _symmetry_Int_Tables_number 1 _chemical_formula_structural N2 _chemical_formula_sum N2 _cell_volume 28.51163751 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy N N0 1 0.60582100 0.25000000 0.35582100 1 N N1 1 0.39417900 0.75000000 0.64417900 1 " 505709,mp-505709,False,0.0,-1.6428950066603807,2002,"# generated using pymatgen data_CsSmZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40428658 _cell_length_b 8.40428658 _cell_length_c 11.23331400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.74043984 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSmZnSe3 _chemical_formula_sum 'Cs2 Sm2 Zn2 Se6' _cell_volume 387.80313648 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74159800 0.25840200 0.25000000 1 Cs Cs1 1 0.25840200 0.74159800 0.75000000 1 Sm Sm2 1 0.00000000 0.00000000 0.00000000 1 Sm Sm3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.46045300 0.53954700 0.25000000 1 Zn Zn5 1 0.53954700 0.46045300 0.75000000 1 Se Se6 1 0.94595400 0.05404600 0.75000000 1 Se Se7 1 0.61781900 0.38218100 0.56313900 1 Se Se8 1 0.38218100 0.61781900 0.43686100 1 Se Se9 1 0.38218100 0.61781900 0.06313900 1 Se Se10 1 0.05404600 0.94595400 0.25000000 1 Se Se11 1 0.61781900 0.38218100 0.93686100 1 " 21297,mp-21297,False,0.0,-0.25628747888888864,2002,"# generated using pymatgen data_LiSn4Ru _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38612371 _cell_length_b 7.38612371 _cell_length_c 7.38612371 _cell_angle_alpha 125.91694547 _cell_angle_beta 125.91694547 _cell_angle_gamma 80.02468870 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn4Ru _chemical_formula_sum 'Li2 Sn8 Ru2' _cell_volume 255.16031497 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.50000000 0.50000000 0.00000000 1 Sn Sn2 1 0.70256200 0.52268500 0.50000000 1 Sn Sn3 1 0.52268500 0.02268500 0.82012300 1 Sn Sn4 1 0.20256200 0.70256200 0.17987700 1 Sn Sn5 1 0.79743800 0.29743800 0.82012300 1 Sn Sn6 1 0.47731500 0.97731500 0.17987700 1 Sn Sn7 1 0.29743800 0.47731500 0.50000000 1 Sn Sn8 1 0.97731500 0.79743800 0.50000000 1 Sn Sn9 1 0.02268500 0.20256200 0.50000000 1 Ru Ru10 1 0.25000000 0.25000000 0.00000000 1 Ru Ru11 1 0.75000000 0.75000000 0.00000000 1 " 505713,mp-505713,False,0.0,-1.6420037594381587,2002,"# generated using pymatgen data_CsTmZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39624855 _cell_length_b 8.39624855 _cell_length_c 10.91196200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.45957426 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTmZnSe3 _chemical_formula_sum 'Cs2 Tm2 Zn2 Se6' _cell_volume 367.53627004 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25769400 0.74230600 0.75000000 1 Cs Cs1 1 0.74230600 0.25769400 0.25000000 1 Tm Tm2 1 0.00000000 0.00000000 0.00000000 1 Tm Tm3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53958500 0.46041500 0.75000000 1 Zn Zn5 1 0.46041500 0.53958500 0.25000000 1 Se Se6 1 0.61521200 0.38478800 0.94399300 1 Se Se7 1 0.38478800 0.61521200 0.05600700 1 Se Se8 1 0.38478800 0.61521200 0.44399300 1 Se Se9 1 0.61521200 0.38478800 0.55600700 1 Se Se10 1 0.94601200 0.05398800 0.75000000 1 Se Se11 1 0.05398800 0.94601200 0.25000000 1 " 1104738,mp-1104738,False,0.3629896784615374,-2.9024871546153843,2002,"# generated using pymatgen data_MgAl2(OF4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12257434 _cell_length_b 5.12257434 _cell_length_c 7.24616368 _cell_angle_alpha 110.13233379 _cell_angle_beta 110.13233379 _cell_angle_gamma 91.50416916 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAl2(OF4)2 _chemical_formula_sum 'Mg1 Al2 O2 F8' _cell_volume 165.34502027 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.00000000 0.50000000 1 Al Al2 1 0.50000000 0.50000000 0.50000000 1 O O3 1 0.30013500 0.69986500 0.00000000 1 O O4 1 0.69986500 0.30013500 0.00000000 1 F F5 1 0.08409600 0.08409600 0.77956100 1 F F6 1 0.91590400 0.91590400 0.22043900 1 F F7 1 0.30453500 0.30453500 0.22043900 1 F F8 1 0.69546500 0.69546500 0.77956100 1 F F9 1 0.71631800 0.71631800 0.43263600 1 F F10 1 0.28368200 0.28368200 0.56736400 1 F F11 1 0.25000000 0.75000000 0.50000000 1 F F12 1 0.75000000 0.25000000 0.50000000 1 " 572159,mp-572159,False,0.47324712744047925,-0.3322457866428558,2002,"# generated using pymatgen data_KFeC6(NO)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.13962696 _cell_length_b 13.13962696 _cell_length_c 13.13962763 _cell_angle_alpha 31.80935795 _cell_angle_beta 31.80935795 _cell_angle_gamma 31.80935887 _symmetry_Int_Tables_number 1 _chemical_formula_structural KFeC6(NO)3 _chemical_formula_sum 'K2 Fe2 C12 N6 O6' _cell_volume 559.82297021 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33300800 0.33300800 0.33300800 1 K K1 1 0.66699200 0.66699200 0.66699200 1 Fe Fe2 1 0.09462400 0.09462400 0.09462400 1 Fe Fe3 1 0.90537600 0.90537600 0.90537600 1 C C4 1 0.15244400 0.72300200 0.93499000 1 C C5 1 0.65859400 0.09807600 0.88620900 1 C C6 1 0.72300200 0.93499000 0.15244400 1 C C7 1 0.11379100 0.34140600 0.90192400 1 C C8 1 0.88620900 0.65859400 0.09807600 1 C C9 1 0.84755600 0.27699800 0.06501000 1 C C10 1 0.34140600 0.90192400 0.11379100 1 C C11 1 0.90192400 0.11379100 0.34140600 1 C C12 1 0.09807600 0.88620900 0.65859400 1 C C13 1 0.93499000 0.15244400 0.72300200 1 C C14 1 0.27699800 0.06501000 0.84755600 1 C C15 1 0.06501000 0.84755600 0.27699800 1 N N16 1 0.30112500 0.61218400 0.95381600 1 N N17 1 0.38781600 0.04618400 0.69887500 1 N N18 1 0.95381600 0.30112500 0.61218400 1 N N19 1 0.61218400 0.95381600 0.30112500 1 N N20 1 0.69887500 0.38781600 0.04618400 1 N N21 1 0.04618400 0.69887500 0.38781600 1 O O22 1 0.49963600 0.22374600 0.87766600 1 O O23 1 0.12233400 0.50036400 0.77625400 1 O O24 1 0.50036400 0.77625400 0.12233400 1 O O25 1 0.77625400 0.12233400 0.50036400 1 O O26 1 0.22374600 0.87766600 0.49963600 1 O O27 1 0.87766600 0.49963600 0.22374600 1 " 572292,mp-572292,False,0.015393568958334214,-2.268526528541666,2002,"# generated using pymatgen data_FeCoPO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32744520 _cell_length_b 7.32744520 _cell_length_c 9.93776534 _cell_angle_alpha 64.78813478 _cell_angle_beta 64.78813478 _cell_angle_gamma 52.71488478 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCoPO4F _chemical_formula_sum 'Fe4 Co4 P4 O16 F4' _cell_volume 373.48917025 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.49879200 0.08242500 0.64597000 1 Fe Fe1 1 0.79389600 0.58032300 0.50211100 1 Fe Fe2 1 0.08242500 0.49879200 0.14597000 1 Fe Fe3 1 0.58032300 0.79389600 0.00211100 1 Co Co4 1 0.17352000 0.65139400 0.62770900 1 Co Co5 1 0.89765500 0.10771000 0.78004400 1 Co Co6 1 0.10771000 0.89765500 0.28004400 1 Co Co7 1 0.65139400 0.17352000 0.12770900 1 P P8 1 0.07865500 0.27488900 0.94510900 1 P P9 1 0.27488900 0.07865500 0.44510900 1 P P10 1 0.62140900 0.42831500 0.33245900 1 P P11 1 0.42831500 0.62140900 0.83245900 1 O O12 1 0.49789200 0.78861400 0.82805300 1 O O13 1 0.91395900 0.21685300 0.93716900 1 O O14 1 0.62895900 0.45263600 0.72461000 1 O O15 1 0.19968800 0.76986800 0.77530900 1 O O16 1 0.31458900 0.23314800 0.28196100 1 O O17 1 0.93588600 0.50530600 0.00309100 1 O O18 1 0.76986800 0.19968800 0.27530900 1 O O19 1 0.38975400 0.47831000 0.99914600 1 O O20 1 0.07611100 0.23331300 0.56100900 1 O O21 1 0.47831000 0.38975400 0.49914600 1 O O22 1 0.45263600 0.62895900 0.22461000 1 O O23 1 0.21685300 0.91395900 0.43716900 1 O O24 1 0.23331300 0.07611100 0.06100900 1 O O25 1 0.78861400 0.49789200 0.32805300 1 O O26 1 0.50530600 0.93588600 0.50309100 1 O O27 1 0.23314800 0.31458900 0.78196100 1 F F28 1 0.70367500 0.98429100 0.99005800 1 F F29 1 0.79703600 0.96113100 0.69949000 1 F F30 1 0.98429100 0.70367500 0.49005800 1 F F31 1 0.96113100 0.79703600 0.19949000 1 " 559744,mp-559744,False,0.0,-1.472272223583334,2002,"# generated using pymatgen data_KV(IO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30849200 _cell_length_b 9.79297200 _cell_length_c 16.48693992 _cell_angle_alpha 69.22278719 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KV(IO4)2 _chemical_formula_sum 'K4 V4 I8 O32' _cell_volume 801.34944452 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.22722100 0.91388700 0.90968800 1 K K1 1 0.77277900 0.08611300 0.09031200 1 K K2 1 0.72722100 0.08611300 0.59031200 1 K K3 1 0.27277900 0.91388700 0.40968800 1 V V4 1 0.22009500 0.30082500 0.68593900 1 V V5 1 0.77990500 0.69917500 0.31406100 1 V V6 1 0.72009500 0.69917500 0.81406100 1 V V7 1 0.27990500 0.30082500 0.18593900 1 I I8 1 0.32605300 0.43808500 0.42854400 1 I I9 1 0.17394700 0.43808500 0.92854400 1 I I10 1 0.22497800 0.77407300 0.67991700 1 I I11 1 0.77502200 0.22592700 0.32008300 1 I I12 1 0.82605300 0.56191500 0.07145600 1 I I13 1 0.67394700 0.56191500 0.57145600 1 I I14 1 0.27502200 0.77407300 0.17991700 1 I I15 1 0.72497800 0.22592700 0.82008300 1 O O16 1 0.76123600 0.07424700 0.42114900 1 O O17 1 0.68073900 0.73551300 0.90461100 1 O O18 1 0.05303600 0.15628000 0.27670500 1 O O19 1 0.26123600 0.92575300 0.07885100 1 O O20 1 0.31889800 0.30206300 0.37617400 1 O O21 1 0.94286500 0.54787400 0.32335600 1 O O22 1 0.46505800 0.83952700 0.74108400 1 O O23 1 0.03494200 0.83952700 0.24108400 1 O O24 1 0.55417500 0.39605500 0.66484700 1 O O25 1 0.44286500 0.45212600 0.17664400 1 O O26 1 0.44582500 0.60394500 0.33515300 1 O O27 1 0.53494200 0.16047300 0.25891600 1 O O28 1 0.81926100 0.73551300 0.40461100 1 O O29 1 0.55713500 0.54787400 0.82335600 1 O O30 1 0.12832100 0.61674000 0.01550100 1 O O31 1 0.18110200 0.30206300 0.87617400 1 O O32 1 0.62832100 0.38326000 0.48449900 1 O O33 1 0.94582500 0.39605500 0.16484700 1 O O34 1 0.96505800 0.16047300 0.75891600 1 O O35 1 0.87167900 0.38326000 0.98449900 1 O O36 1 0.23876400 0.92575300 0.57885100 1 O O37 1 0.68110200 0.69793700 0.62382600 1 O O38 1 0.05417500 0.60394500 0.83515300 1 O O39 1 0.94696400 0.84372000 0.72329500 1 O O40 1 0.31926100 0.26448700 0.09538900 1 O O41 1 0.37167900 0.61674000 0.51550100 1 O O42 1 0.81889800 0.69793700 0.12382600 1 O O43 1 0.73876400 0.07424700 0.92114900 1 O O44 1 0.44696400 0.15628000 0.77670500 1 O O45 1 0.05713500 0.45212600 0.67664400 1 O O46 1 0.55303600 0.84372000 0.22329500 1 O O47 1 0.18073900 0.26448700 0.59538900 1 " 23033,mp-23033,False,0.0,-1.6650796470833336,2002,"# generated using pymatgen data_Sr2NCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45801990 _cell_length_b 7.45801990 _cell_length_c 7.45801981 _cell_angle_alpha 30.42954187 _cell_angle_beta 30.42954187 _cell_angle_gamma 30.42953435 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NCl _chemical_formula_sum 'Sr2 N1 Cl1' _cell_volume 94.31866537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.77006500 0.77006500 0.77006500 1 Sr Sr1 1 0.22993500 0.22993500 0.22993500 1 N N2 1 0.50000000 0.50000000 0.50000000 1 Cl Cl3 1 0.00000000 0.00000000 0.00000000 1 " 570848,mp-570848,False,0.30410395749999974,0.30410395749999974,2002,"# generated using pymatgen data_HgCN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12657100 _cell_length_b 5.57972900 _cell_length_c 7.27617164 _cell_angle_alpha 66.88525061 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgCN2 _chemical_formula_sum 'Hg4 C4 N8' _cell_volume 266.10467864 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.87484700 0.99215200 0.25598800 1 Hg Hg1 1 0.12515300 0.00784800 0.74401200 1 Hg Hg2 1 0.37484700 0.00784800 0.24401200 1 Hg Hg3 1 0.62515300 0.99215200 0.75598800 1 C C4 1 0.37297800 0.57097500 0.76959400 1 C C5 1 0.12702200 0.57097500 0.26959400 1 C C6 1 0.62702200 0.42902500 0.23040600 1 C C7 1 0.87297800 0.42902500 0.73040600 1 N N8 1 0.62675000 0.17889600 0.28737500 1 N N9 1 0.87488000 0.65971300 0.68364000 1 N N10 1 0.37488000 0.34028700 0.81636000 1 N N11 1 0.37325000 0.82110400 0.71262500 1 N N12 1 0.12512000 0.34028700 0.31636000 1 N N13 1 0.87325000 0.17889600 0.78737500 1 N N14 1 0.12675000 0.82110400 0.21262500 1 N N15 1 0.62512000 0.65971300 0.18364000 1 " 752709,mp-752709,False,0.0,-1.9954978608333338,2002,"# generated using pymatgen data_InBP2H5NO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37612700 _cell_length_b 8.51160569 _cell_length_c 8.58393205 _cell_angle_alpha 87.27459943 _cell_angle_beta 80.60451915 _cell_angle_gamma 86.73445646 _symmetry_Int_Tables_number 1 _chemical_formula_structural InBP2H5NO9 _chemical_formula_sum 'In2 B2 P4 H10 N2 O18' _cell_volume 386.60578311 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.27695300 0.68246500 0.79288700 1 In In1 1 0.72304700 0.31753500 0.20711300 1 B B2 1 0.10710600 0.77468500 0.43635100 1 B B3 1 0.89289400 0.22531500 0.56364900 1 P P4 1 0.19552700 0.08404000 0.31039400 1 P P5 1 0.21987000 0.57105300 0.18920300 1 P P6 1 0.78013000 0.42894700 0.81079700 1 P P7 1 0.80447300 0.91596000 0.68960600 1 H H8 1 0.16393600 0.22026000 0.82325100 1 H H9 1 0.14559000 0.11741800 0.99794000 1 H H10 1 0.35650300 0.05927200 0.83923400 1 H H11 1 0.41994900 0.64020300 0.46819600 1 H H12 1 0.39940200 0.22306500 0.93336300 1 H H13 1 0.60059800 0.77693500 0.06663700 1 H H14 1 0.58005100 0.35979700 0.53180400 1 H H15 1 0.64349700 0.94072800 0.16076600 1 H H16 1 0.85441000 0.88258200 0.00206000 1 H H17 1 0.83606400 0.77974000 0.17674900 1 N N18 1 0.26654700 0.15498500 0.89821200 1 N N19 1 0.73345300 0.84501500 0.10178800 1 O O20 1 0.07653100 0.43155800 0.15346700 1 O O21 1 0.03947900 0.66840600 0.31988900 1 O O22 1 0.13076800 0.17399000 0.46787100 1 O O23 1 0.02260000 0.89653000 0.78644100 1 O O24 1 0.28280700 0.68652800 0.04413900 1 O O25 1 0.24851500 0.90601800 0.35114900 1 O O26 1 0.27581500 0.68986600 0.53574000 1 O O27 1 0.44494200 0.13823200 0.21720900 1 O O28 1 0.46622500 0.52105700 0.25525400 1 O O29 1 0.53377500 0.47894300 0.74474600 1 O O30 1 0.55505800 0.86176800 0.78279100 1 O O31 1 0.72418500 0.31013400 0.46426000 1 O O32 1 0.75148500 0.09398200 0.64885100 1 O O33 1 0.71719300 0.31347200 0.95586100 1 O O34 1 0.97740000 0.10347000 0.21355900 1 O O35 1 0.86923200 0.82601000 0.53212900 1 O O36 1 0.96052100 0.33159400 0.68011100 1 O O37 1 0.92346900 0.56844200 0.84653300 1 " 5841,mp-5841,False,0.3060819220312503,0.28223126562500056,2002,"# generated using pymatgen data_RbCuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54133700 _cell_length_b 4.54133700 _cell_length_c 4.94491400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCuC2 _chemical_formula_sum 'Rb1 Cu1 C2' _cell_volume 101.98262930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.00000000 0.00000000 0.62693500 1 C C3 1 0.00000000 0.00000000 0.37306500 1 " 1102672,mp-1102672,False,0.12991357132716042,-0.008390130277777944,2002,"# generated using pymatgen data_Sr2Al _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85308755 _cell_length_b 8.85308755 _cell_length_c 7.51515464 _cell_angle_alpha 65.94299723 _cell_angle_beta 65.94299723 _cell_angle_gamma 66.81723867 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Al _chemical_formula_sum 'Sr8 Al4' _cell_volume 472.50453144 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75741800 0.05816700 0.10644400 1 Sr Sr1 1 0.94183300 0.24258200 0.39355600 1 Sr Sr2 1 0.24258200 0.94183300 0.89355600 1 Sr Sr3 1 0.05816700 0.75741800 0.60644400 1 Sr Sr4 1 0.67231200 0.65736000 0.58409700 1 Sr Sr5 1 0.34264000 0.32768800 0.91590300 1 Sr Sr6 1 0.32768800 0.34264000 0.41590300 1 Sr Sr7 1 0.65736000 0.67231200 0.08409700 1 Al Al8 1 0.63026600 0.03147500 0.65321400 1 Al Al9 1 0.96852500 0.36973400 0.84678600 1 Al Al10 1 0.36973400 0.96852500 0.34678600 1 Al Al11 1 0.03147500 0.63026600 0.15321400 1 " 13430,mp-13430,False,0.03017501318181992,-0.2543094940000003,2002,"# generated using pymatgen data_Nd2AlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61126123 _cell_length_b 5.61126123 _cell_length_c 5.61126123 _cell_angle_alpha 138.01028484 _cell_angle_beta 119.98433251 _cell_angle_gamma 75.93466997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2AlCo2 _chemical_formula_sum 'Nd2 Al1 Co2' _cell_volume 99.83144733 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.30084900 0.80084900 0.50000000 1 Nd Nd1 1 0.69915100 0.19915100 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.27024200 0.50000000 0.77024200 1 Co Co4 1 0.72975800 0.50000000 0.22975800 1 " 30212,mp-30212,False,0.0,-1.1455221519444447,2002,"# generated using pymatgen data_La5Bi3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.83154995 _cell_length_b 9.83154995 _cell_length_c 6.87172800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999966 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Bi3Br _chemical_formula_sum 'La10 Bi6 Br2' _cell_volume 575.22873660 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.72765800 0.00000000 0.75000000 1 La La1 1 0.00000000 0.27234200 0.25000000 1 La La2 1 0.72765800 0.72765800 0.25000000 1 La La3 1 0.33333300 0.66666700 0.50000000 1 La La4 1 0.33333300 0.66666700 0.00000000 1 La La5 1 0.66666700 0.33333300 0.50000000 1 La La6 1 0.66666700 0.33333300 0.00000000 1 La La7 1 0.27234200 0.00000000 0.25000000 1 La La8 1 0.27234200 0.27234200 0.75000000 1 La La9 1 0.00000000 0.72765800 0.75000000 1 Bi Bi10 1 0.38348400 0.00000000 0.75000000 1 Bi Bi11 1 0.61651600 0.00000000 0.25000000 1 Bi Bi12 1 0.00000000 0.61651600 0.25000000 1 Bi Bi13 1 0.61651600 0.61651600 0.75000000 1 Bi Bi14 1 0.00000000 0.38348400 0.75000000 1 Bi Bi15 1 0.38348400 0.38348400 0.25000000 1 Br Br16 1 0.00000000 0.00000000 0.50000000 1 Br Br17 1 0.00000000 0.00000000 0.00000000 1 " 570823,mp-570823,False,0.0,-0.890381755266204,2002,"# generated using pymatgen data_Ba(BSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93254976 _cell_length_b 6.93254976 _cell_length_c 10.64058500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.73061337 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(BSe3)2 _chemical_formula_sum 'Ba2 B4 Se12' _cell_volume 475.04720488 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 B B2 1 0.38671400 0.61328600 0.00000000 1 B B3 1 0.61328600 0.38671400 0.00000000 1 B B4 1 0.11328600 0.88671400 0.50000000 1 B B5 1 0.88671400 0.11328600 0.50000000 1 Se Se6 1 0.47721400 0.89218600 0.09197500 1 Se Se7 1 0.40084900 0.40084900 0.13529100 1 Se Se8 1 0.10781400 0.52278600 0.90802500 1 Se Se9 1 0.39218600 0.97721400 0.40802500 1 Se Se10 1 0.60781400 0.02278600 0.59197500 1 Se Se11 1 0.89218600 0.47721400 0.09197500 1 Se Se12 1 0.02278600 0.60781400 0.59197500 1 Se Se13 1 0.52278600 0.10781400 0.90802500 1 Se Se14 1 0.09915100 0.09915100 0.63529100 1 Se Se15 1 0.59915100 0.59915100 0.86470900 1 Se Se16 1 0.90084900 0.90084900 0.36470900 1 Se Se17 1 0.97721400 0.39218600 0.40802500 1 " 13431,mp-13431,False,0.0,-0.3935940500000001,2002,"# generated using pymatgen data_Dy2AlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39228866 _cell_length_b 5.39228866 _cell_length_c 5.39228866 _cell_angle_alpha 136.25202800 _cell_angle_beta 119.04765344 _cell_angle_gamma 77.99920167 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2AlCo2 _chemical_formula_sum 'Dy2 Al1 Co2' _cell_volume 92.09802933 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.29647600 0.79647600 0.50000000 1 Dy Dy1 1 0.70352400 0.20352400 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.27697300 0.50000000 0.77697300 1 Co Co4 1 0.72302700 0.50000000 0.22302700 1 " 30208,mp-30208,False,0.0,-0.8696949120833333,2002,"# generated using pymatgen data_YCuP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.72694500 _cell_length_b 3.72694500 _cell_length_c 9.77169400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuP2 _chemical_formula_sum 'Y2 Cu2 P4' _cell_volume 135.72999281 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.50000000 0.00000000 0.23182700 1 Y Y1 1 0.00000000 0.50000000 0.76817300 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 P P4 1 0.50000000 0.00000000 0.65505400 1 P P5 1 0.00000000 0.50000000 0.34494600 1 P P6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.50000000 0.50000000 0.00000000 1 " 1182259,mp-1182259,False,0.4333994854166674,-1.7367945479166664,2002,"# generated using pymatgen data_BaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34819980 _cell_length_b 7.95450900 _cell_length_c 7.08379764 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.86055761 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaO2 _chemical_formula_sum 'Ba8 O16' _cell_volume 463.45637602 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.86382600 0.11810600 0.27458400 1 Ba Ba1 1 0.36382600 0.38189400 0.77458400 1 Ba Ba2 1 0.13617400 0.88189400 0.72541600 1 Ba Ba3 1 0.63617400 0.61810600 0.22541600 1 Ba Ba4 1 0.33350400 0.03832000 0.26241900 1 Ba Ba5 1 0.83350400 0.46168000 0.76241900 1 Ba Ba6 1 0.66649600 0.96168000 0.73758100 1 Ba Ba7 1 0.16649600 0.53832000 0.23758100 1 O O8 1 0.63193400 0.92938100 0.36364300 1 O O9 1 0.13193400 0.57061900 0.86364300 1 O O10 1 0.36806600 0.07061900 0.63635700 1 O O11 1 0.86806600 0.42938100 0.13635700 1 O O12 1 0.06451000 0.83949100 0.33177800 1 O O13 1 0.56451000 0.66050900 0.83177800 1 O O14 1 0.93549000 0.16050900 0.66822200 1 O O15 1 0.43549000 0.33949100 0.16822200 1 O O16 1 0.93691200 0.86334600 0.02610000 1 O O17 1 0.43691200 0.63665400 0.52610000 1 O O18 1 0.06308800 0.13665400 0.97390000 1 O O19 1 0.56308800 0.36334600 0.47390000 1 O O20 1 0.34614300 0.73852500 0.02633200 1 O O21 1 0.84614300 0.76147500 0.52633200 1 O O22 1 0.65385700 0.26147500 0.97366800 1 O O23 1 0.15385800 0.23852500 0.47366800 1 " 18487,mp-18487,False,0.0,-2.0795372438125,2002,"# generated using pymatgen data_KVTeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.89466300 _cell_length_b 6.54655300 _cell_length_c 7.07389012 _cell_angle_alpha 73.02279324 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KVTeO5 _chemical_formula_sum 'K4 V4 Te4 O20' _cell_volume 526.83211261 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.31239000 0.17760500 0.83643100 1 K K1 1 0.81239000 0.82239500 0.66356900 1 K K2 1 0.68761000 0.82239500 0.16356900 1 K K3 1 0.18761000 0.17760500 0.33643100 1 V V4 1 0.12144300 0.65144900 0.59403200 1 V V5 1 0.62144300 0.34855100 0.90596800 1 V V6 1 0.87855700 0.34855100 0.40596800 1 V V7 1 0.37855700 0.65144900 0.09403200 1 Te Te8 1 0.94633100 0.23629200 0.89811400 1 Te Te9 1 0.44633100 0.76370800 0.60188600 1 Te Te10 1 0.05366900 0.76370800 0.10188600 1 Te Te11 1 0.55366900 0.23629200 0.39811400 1 O O12 1 0.08972500 0.11412400 0.98768600 1 O O13 1 0.58972500 0.88587600 0.51231400 1 O O14 1 0.91027500 0.88587600 0.01231400 1 O O15 1 0.41027500 0.11412400 0.48768600 1 O O16 1 0.01692200 0.53350800 0.78054400 1 O O17 1 0.51692200 0.46649200 0.71945600 1 O O18 1 0.98307800 0.46649200 0.21945600 1 O O19 1 0.48307800 0.53350800 0.28054400 1 O O20 1 0.20094500 0.82369700 0.66905500 1 O O21 1 0.70094500 0.17630300 0.83094500 1 O O22 1 0.79905500 0.17630300 0.33094500 1 O O23 1 0.29905500 0.82369700 0.16905500 1 O O24 1 0.44963100 0.80731800 0.86278100 1 O O25 1 0.94963100 0.19268200 0.63721900 1 O O26 1 0.55036900 0.19268200 0.13721900 1 O O27 1 0.05036900 0.80731800 0.36278100 1 O O28 1 0.29795600 0.46589900 0.04828500 1 O O29 1 0.79795600 0.53410100 0.45171500 1 O O30 1 0.70204400 0.53410100 0.95171500 1 O O31 1 0.20204400 0.46589900 0.54828500 1 " 738615,mp-738615,False,0.2855031551388887,-0.8820668792361109,2002,"# generated using pymatgen data_HgH3CSO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61206795 _cell_length_b 8.61206795 _cell_length_c 9.00444601 _cell_angle_alpha 61.22997030 _cell_angle_beta 61.22997030 _cell_angle_gamma 62.45595017 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgH3CSO3 _chemical_formula_sum 'Hg4 H12 C4 S4 O12' _cell_volume 489.44337906 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.77217000 0.43582300 0.68444100 1 Hg Hg1 1 0.56417700 0.22783000 0.81555900 1 Hg Hg2 1 0.22783000 0.56417700 0.31555900 1 Hg Hg3 1 0.43582300 0.77217000 0.18444100 1 H H4 1 0.14030700 0.76981500 0.64449200 1 H H5 1 0.23018500 0.85969300 0.85550800 1 H H6 1 0.85969300 0.23018500 0.35550800 1 H H7 1 0.76981500 0.14030700 0.14449200 1 H H8 1 0.12706900 0.53979500 0.79443000 1 H H9 1 0.46020500 0.87293100 0.70557000 1 H H10 1 0.87293100 0.46020500 0.20557000 1 H H11 1 0.53979500 0.12706900 0.29443000 1 H H12 1 0.01116600 0.72825900 0.88317100 1 H H13 1 0.27174100 0.98883400 0.61682900 1 H H14 1 0.98883400 0.27174100 0.11682900 1 H H15 1 0.72825900 0.01116600 0.38317100 1 C C16 1 0.05437300 0.68863600 0.76674100 1 C C17 1 0.31136400 0.94562700 0.73325900 1 C C18 1 0.94562700 0.31136400 0.23325900 1 C C19 1 0.68863600 0.05437300 0.26674100 1 S S20 1 0.84855700 0.73806700 0.73092100 1 S S21 1 0.26193300 0.15144300 0.76907900 1 S S22 1 0.15144300 0.26193300 0.26907900 1 S S23 1 0.73806700 0.84855700 0.23092100 1 O O24 1 0.77604400 0.93971400 0.65524300 1 O O25 1 0.06028600 0.22395600 0.84475700 1 O O26 1 0.22395600 0.06028600 0.34475700 1 O O27 1 0.93971400 0.77604400 0.15524300 1 O O28 1 0.72195100 0.64788000 0.89937300 1 O O29 1 0.35212000 0.27804900 0.60062700 1 O O30 1 0.27804900 0.35212000 0.10062700 1 O O31 1 0.64788000 0.72195100 0.39937300 1 O O32 1 0.91120800 0.64802200 0.59243300 1 O O33 1 0.35197800 0.08879200 0.90756700 1 O O34 1 0.08879200 0.35197800 0.40756700 1 O O35 1 0.64802200 0.91120800 0.09243300 1 " 505783,mp-505783,False,0.045493957001887964,-1.988050497000001,2002,"# generated using pymatgen data_KMo5O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71129872 _cell_length_b 5.71129872 _cell_length_c 16.94906400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.72961559 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMo5O13 _chemical_formula_sum 'K2 Mo10 O26' _cell_volume 529.45992315 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.13937900 0.86062100 0.75000000 1 K K1 1 0.86062100 0.13937900 0.25000000 1 Mo Mo2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 0.00000000 0.00000000 0.50000000 1 Mo Mo4 1 0.22789500 0.77210500 0.13749400 1 Mo Mo5 1 0.77210500 0.22789500 0.63749400 1 Mo Mo6 1 0.77210500 0.22789500 0.86250600 1 Mo Mo7 1 0.22789500 0.77210500 0.36250600 1 Mo Mo8 1 0.38181600 0.61818400 0.92787600 1 Mo Mo9 1 0.61818400 0.38181600 0.42787600 1 Mo Mo10 1 0.61818400 0.38181600 0.07212400 1 Mo Mo11 1 0.38181600 0.61818400 0.57212400 1 O O12 1 0.18482300 0.81517700 0.25000000 1 O O13 1 0.81517700 0.18482300 0.75000000 1 O O14 1 0.50787900 0.90895900 0.86974600 1 O O15 1 0.49212100 0.09104100 0.36974600 1 O O16 1 0.90895900 0.50787900 0.13025400 1 O O17 1 0.09104100 0.49212100 0.63025400 1 O O18 1 0.49212100 0.09104100 0.13025400 1 O O19 1 0.50787900 0.90895900 0.63025400 1 O O20 1 0.09104100 0.49212100 0.86974600 1 O O21 1 0.90895900 0.50787900 0.36974600 1 O O22 1 0.69229300 0.69229300 0.00000000 1 O O23 1 0.30770700 0.30770700 0.50000000 1 O O24 1 0.30770700 0.30770700 0.00000000 1 O O25 1 0.69229300 0.69229300 0.50000000 1 O O26 1 0.22361600 0.77638400 0.00995500 1 O O27 1 0.77638400 0.22361600 0.50995500 1 O O28 1 0.77638400 0.22361600 0.99004500 1 O O29 1 0.22361600 0.77638400 0.49004500 1 O O30 1 0.57270700 0.42729300 0.86165300 1 O O31 1 0.42729300 0.57270700 0.36165300 1 O O32 1 0.42729300 0.57270700 0.13834700 1 O O33 1 0.57270700 0.42729300 0.63834700 1 O O34 1 0.00830700 0.99169300 0.11079500 1 O O35 1 0.99169300 0.00830700 0.61079500 1 O O36 1 0.99169300 0.00830700 0.88920500 1 O O37 1 0.00830700 0.99169300 0.38920500 1 " 30222,mp-30222,False,0.0,-1.2524467735478244,2002,"# generated using pymatgen data_Cs3BS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74323900 _cell_length_b 10.86465500 _cell_length_c 13.84288770 _cell_angle_alpha 77.13496175 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3BS3 _chemical_formula_sum 'Cs12 B4 S12' _cell_volume 988.71250931 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.64844700 0.25391300 0.50873900 1 Cs Cs1 1 0.14844700 0.74608700 0.99126100 1 Cs Cs2 1 0.35155300 0.74608700 0.49126100 1 Cs Cs3 1 0.85155300 0.25391300 0.00873900 1 Cs Cs4 1 0.28604400 0.03192600 0.14228500 1 Cs Cs5 1 0.78604400 0.96807400 0.35771500 1 Cs Cs6 1 0.71395600 0.96807400 0.85771500 1 Cs Cs7 1 0.21395600 0.03192600 0.64228500 1 Cs Cs8 1 0.44771000 0.40348600 0.19761500 1 Cs Cs9 1 0.94771000 0.59651400 0.30238500 1 Cs Cs10 1 0.55229000 0.59651400 0.80238500 1 Cs Cs11 1 0.05229000 0.40348600 0.69761500 1 B B12 1 0.12698600 0.23506700 0.37379700 1 B B13 1 0.62698600 0.76493300 0.12620300 1 B B14 1 0.87301400 0.76493300 0.62620300 1 B B15 1 0.37301400 0.23506700 0.87379700 1 S S16 1 0.94343500 0.27943100 0.27292100 1 S S17 1 0.44343500 0.72056900 0.22707900 1 S S18 1 0.05656500 0.72056900 0.72707900 1 S S19 1 0.55656500 0.27943100 0.77292100 1 S S20 1 0.28654100 0.09554500 0.38146700 1 S S21 1 0.78654100 0.90445500 0.11853300 1 S S22 1 0.71345900 0.90445500 0.61853300 1 S S23 1 0.21345900 0.09554500 0.88146700 1 S S24 1 0.34537100 0.33381600 0.96497000 1 S S25 1 0.84537100 0.66618400 0.53503000 1 S S26 1 0.65462900 0.66618400 0.03503000 1 S S27 1 0.15462900 0.33381600 0.46497000 1 " 505784,mp-505784,False,0.0,-2.38602894066092,2002,"# generated using pymatgen data_CsAl(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65032389 _cell_length_b 5.65032389 _cell_length_c 8.26478600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999875 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAl(MoO4)2 _chemical_formula_sum 'Cs1 Al1 Mo2 O8' _cell_volume 228.51196094 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.00000000 0.50000000 1 Mo Mo2 1 0.33333300 0.66666700 0.70220900 1 Mo Mo3 1 0.66666700 0.33333300 0.29779100 1 O O4 1 0.33333300 0.66666700 0.91434500 1 O O5 1 0.66666700 0.33333300 0.08565500 1 O O6 1 0.15750300 0.31500600 0.63583700 1 O O7 1 0.68499400 0.84249700 0.63583700 1 O O8 1 0.15750300 0.84249700 0.63583700 1 O O9 1 0.84249700 0.68499400 0.36416300 1 O O10 1 0.84249700 0.15750300 0.36416300 1 O O11 1 0.31500600 0.15750300 0.36416300 1 " 19808,mp-19808,False,0.0,-0.39949643499999965,2002,"# generated using pymatgen data_Eu(ZnGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34934900 _cell_length_b 4.34934900 _cell_length_c 10.59325500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(ZnGe)2 _chemical_formula_sum 'Eu2 Zn4 Ge4' _cell_volume 200.39087521 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.50000000 0.24989000 1 Eu Eu1 1 0.50000000 0.00000000 0.75011000 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 Zn Zn3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.50000000 0.00000000 0.13292700 1 Zn Zn5 1 0.00000000 0.50000000 0.86707300 1 Ge Ge6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.50000000 0.50000000 0.00000000 1 Ge Ge8 1 0.50000000 0.00000000 0.36463000 1 Ge Ge9 1 0.00000000 0.50000000 0.63537000 1 " 505785,mp-505785,False,0.15915114937500796,-1.4147371944444451,2002,"# generated using pymatgen data_CuP(HO)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71423800 _cell_length_b 7.42437100 _cell_length_c 9.07861800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP(HO)5 _chemical_formula_sum 'Cu4 P4 H20 O20' _cell_volume 452.55997325 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.26568400 0.02907200 0.09539400 1 Cu Cu1 1 0.76568400 0.47092800 0.90460600 1 Cu Cu2 1 0.73431600 0.52907200 0.40460600 1 Cu Cu3 1 0.23431600 0.97092800 0.59539400 1 P P4 1 0.01337300 0.67828400 0.14883500 1 P P5 1 0.51337300 0.82171600 0.85116500 1 P P6 1 0.98662700 0.17828400 0.35116500 1 P P7 1 0.48662700 0.32171600 0.64883500 1 H H8 1 0.17971800 0.36653600 0.03703800 1 H H9 1 0.67971800 0.13346400 0.96296200 1 H H10 1 0.82028200 0.86653600 0.46296200 1 H H11 1 0.32028200 0.63346400 0.53703800 1 H H12 1 0.37367500 0.31179700 0.94169800 1 H H13 1 0.87367500 0.18820300 0.05830200 1 H H14 1 0.62632500 0.81179700 0.55830200 1 H H15 1 0.12632500 0.68820300 0.44169800 1 H H16 1 0.51971500 0.93760300 0.34027400 1 H H17 1 0.01971500 0.56239700 0.65972600 1 H H18 1 0.48028500 0.43760300 0.15972600 1 H H19 1 0.98028500 0.06239700 0.84027400 1 H H20 1 0.56302600 0.14110100 0.32457000 1 H H21 1 0.06302600 0.35889900 0.67543000 1 H H22 1 0.43697400 0.64110100 0.17543000 1 H H23 1 0.93697400 0.85889900 0.82457000 1 H H24 1 0.86327400 0.80312400 0.11658500 1 H H25 1 0.36327400 0.69687600 0.88341500 1 H H26 1 0.13672600 0.30312400 0.38341500 1 H H27 1 0.63672600 0.19687600 0.61658500 1 O O28 1 0.98472600 0.60986700 0.30928800 1 O O29 1 0.48472600 0.89013300 0.69071200 1 O O30 1 0.01527400 0.10986700 0.19071200 1 O O31 1 0.51527400 0.39013300 0.80928800 1 O O32 1 0.21873700 0.77249900 0.14019400 1 O O33 1 0.71873700 0.72750100 0.85980600 1 O O34 1 0.78126300 0.27249900 0.35980600 1 O O35 1 0.28126300 0.22750100 0.64019400 1 O O36 1 0.99859200 0.52407000 0.03441100 1 O O37 1 0.49859200 0.97593000 0.96558900 1 O O38 1 0.00140800 0.02407000 0.46558900 1 O O39 1 0.50140800 0.47593000 0.53441100 1 O O40 1 0.30194000 0.28792500 0.03743400 1 O O41 1 0.80194000 0.21207500 0.96256600 1 O O42 1 0.69806000 0.78792500 0.46256600 1 O O43 1 0.19806000 0.71207500 0.53743400 1 O O44 1 0.45459900 0.05136300 0.31299700 1 O O45 1 0.95459900 0.44863700 0.68700300 1 O O46 1 0.54540100 0.55136300 0.18700300 1 O O47 1 0.04540100 0.94863700 0.81299700 1 " 30224,mp-30224,False,0.007545976346155392,-2.0864401425000003,2002,"# generated using pymatgen data_Si3(Cl4O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65462300 _cell_length_b 11.39995400 _cell_length_c 21.10507600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si3(Cl4O)2 _chemical_formula_sum 'Si12 Cl32 O8' _cell_volume 1601.08163497 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.47789700 0.29738500 0.25000000 1 Si Si1 1 0.10995500 0.91237600 0.11678300 1 Si Si2 1 0.02210300 0.79738500 0.25000000 1 Si Si3 1 0.97789700 0.20261500 0.75000000 1 Si Si4 1 0.60995500 0.58762400 0.88321700 1 Si Si5 1 0.39004500 0.41237600 0.38321700 1 Si Si6 1 0.89004500 0.08762400 0.61678300 1 Si Si7 1 0.89004500 0.08762400 0.88321700 1 Si Si8 1 0.39004500 0.41237600 0.11678300 1 Si Si9 1 0.60995500 0.58762400 0.61678300 1 Si Si10 1 0.52210300 0.70261500 0.75000000 1 Si Si11 1 0.10995500 0.91237600 0.38321700 1 Cl Cl12 1 0.96435900 0.06908800 0.11946400 1 Cl Cl13 1 0.45980400 0.69937100 0.55850200 1 Cl Cl14 1 0.54019600 0.30062900 0.05850200 1 Cl Cl15 1 0.04019600 0.19937100 0.94149800 1 Cl Cl16 1 0.04019600 0.19937100 0.55850200 1 Cl Cl17 1 0.54019600 0.30062900 0.44149800 1 Cl Cl18 1 0.95980400 0.80062900 0.44149800 1 Cl Cl19 1 0.95980400 0.80062900 0.05850200 1 Cl Cl20 1 0.39417400 0.93575600 0.41560500 1 Cl Cl21 1 0.89417400 0.56424400 0.58439500 1 Cl Cl22 1 0.10582600 0.43575600 0.08439500 1 Cl Cl23 1 0.60582600 0.06424400 0.91560500 1 Cl Cl24 1 0.60582600 0.06424400 0.58439500 1 Cl Cl25 1 0.10582600 0.43575600 0.41560500 1 Cl Cl26 1 0.89417400 0.56424400 0.91560500 1 Cl Cl27 1 0.39417400 0.93575600 0.08439500 1 Cl Cl28 1 0.71916800 0.82161400 0.25000000 1 Cl Cl29 1 0.21916800 0.67838600 0.75000000 1 Cl Cl30 1 0.78083200 0.32161400 0.25000000 1 Cl Cl31 1 0.28083200 0.17838600 0.75000000 1 Cl Cl32 1 0.08309200 0.62299400 0.25000000 1 Cl Cl33 1 0.58309200 0.87700600 0.75000000 1 Cl Cl34 1 0.41690800 0.12299400 0.25000000 1 Cl Cl35 1 0.91690800 0.37700600 0.75000000 1 Cl Cl36 1 0.46435900 0.43091200 0.88053600 1 Cl Cl37 1 0.53564100 0.56908800 0.38053600 1 Cl Cl38 1 0.03564100 0.93091200 0.61946400 1 Cl Cl39 1 0.03564100 0.93091200 0.88053600 1 Cl Cl40 1 0.53564100 0.56908800 0.11946400 1 Cl Cl41 1 0.46435900 0.43091200 0.61946400 1 Cl Cl42 1 0.96435900 0.06908800 0.38053600 1 Cl Cl43 1 0.45980400 0.69937100 0.94149800 1 O O44 1 0.12295800 0.85761200 0.18792700 1 O O45 1 0.62295800 0.64238800 0.68792700 1 O O46 1 0.37704200 0.35761200 0.18792700 1 O O47 1 0.87704200 0.14238800 0.81207300 1 O O48 1 0.87704200 0.14238800 0.68792700 1 O O49 1 0.37704200 0.35761200 0.31207300 1 O O50 1 0.62295800 0.64238800 0.81207300 1 O O51 1 0.12295800 0.85761200 0.31207300 1 " 1102477,mp-1102477,False,0.0021057133333339806,-0.40732694999999924,2002,"# generated using pymatgen data_Eu2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93857500 _cell_length_b 7.57694000 _cell_length_c 9.37899400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Si _chemical_formula_sum 'Eu8 Si4' _cell_volume 350.95526320 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.51739700 0.81885000 1 Eu Eu1 1 0.25000000 0.01739700 0.68115000 1 Eu Eu2 1 0.75000000 0.48260300 0.18115000 1 Eu Eu3 1 0.75000000 0.98260300 0.31885000 1 Eu Eu4 1 0.25000000 0.65871300 0.42073200 1 Eu Eu5 1 0.25000000 0.15871300 0.07926800 1 Eu Eu6 1 0.75000000 0.34128700 0.57926800 1 Eu Eu7 1 0.75000000 0.84128700 0.92073200 1 Si Si8 1 0.25000000 0.74723200 0.10084000 1 Si Si9 1 0.25000000 0.24723200 0.39916000 1 Si Si10 1 0.75000000 0.25276800 0.89916000 1 Si Si11 1 0.75000000 0.75276800 0.60084000 1 " 1199926,mp-1199926,False,0.0,-2.515683176538009,2002,"# generated using pymatgen data_Cs2MnSO4F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.94097400 _cell_length_b 7.56489100 _cell_length_c 9.40642096 _cell_angle_alpha 87.44459790 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2MnSO4F3 _chemical_formula_sum 'Cs8 Mn4 S4 O16 F12' _cell_volume 848.85742315 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.18777600 0.79141000 0.33054400 1 Cs Cs1 1 0.68777600 0.20859000 0.16945600 1 Cs Cs2 1 0.81222400 0.20859000 0.66945600 1 Cs Cs3 1 0.31222400 0.79141000 0.83054400 1 Cs Cs4 1 0.30963200 0.28828500 0.17525300 1 Cs Cs5 1 0.80963200 0.71171500 0.32474700 1 Cs Cs6 1 0.69036800 0.71171500 0.82474700 1 Cs Cs7 1 0.19036800 0.28828500 0.67525300 1 Mn Mn8 1 0.00000000 0.50000000 0.00000000 1 Mn Mn9 1 0.50000000 0.50000000 0.50000000 1 Mn Mn10 1 0.00000000 0.00000000 0.00000000 1 Mn Mn11 1 0.50000000 0.00000000 0.50000000 1 S S12 1 0.99799000 0.25420600 0.29059400 1 S S13 1 0.49799000 0.74579400 0.20940600 1 S S14 1 0.00201000 0.74579400 0.70940600 1 S S15 1 0.50201000 0.25420600 0.79059400 1 O O16 1 0.45317400 0.89218800 0.29575500 1 O O17 1 0.95317400 0.10781200 0.20424500 1 O O18 1 0.54682600 0.10781200 0.70424500 1 O O19 1 0.04682600 0.89218800 0.79575500 1 O O20 1 0.04710700 0.39897100 0.18834300 1 O O21 1 0.54710700 0.60102900 0.31165700 1 O O22 1 0.95289300 0.60102900 0.81165700 1 O O23 1 0.45289300 0.39897100 0.68834300 1 O O24 1 0.90617000 0.32916200 0.37276200 1 O O25 1 0.40617000 0.67083800 0.12723800 1 O O26 1 0.09383000 0.67083800 0.62723800 1 O O27 1 0.59383000 0.32916200 0.87276200 1 O O28 1 0.09257500 0.19172900 0.37975300 1 O O29 1 0.59257500 0.80827100 0.12024700 1 O O30 1 0.90742500 0.80827100 0.62024700 1 O O31 1 0.40742500 0.19172900 0.87975300 1 F F32 1 0.34736700 0.51793000 0.45330800 1 F F33 1 0.84736700 0.48207000 0.04669200 1 F F34 1 0.65263300 0.48207000 0.54669200 1 F F35 1 0.15263300 0.51793000 0.95330800 1 F F36 1 0.15276700 0.01955400 0.03759000 1 F F37 1 0.65276700 0.98044600 0.46241000 1 F F38 1 0.84723300 0.98044600 0.96241000 1 F F39 1 0.34723300 0.01955400 0.53759000 1 F F40 1 0.00154700 0.76261100 0.09110700 1 F F41 1 0.50154700 0.23738900 0.40889300 1 F F42 1 0.99845300 0.23738900 0.90889300 1 F F43 1 0.49845300 0.76261100 0.59110700 1 " 505786,mp-505786,False,0.0773125136000008,-1.4986383957999998,2002,"# generated using pymatgen data_CeH14Cl3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.95464400 _cell_length_b 8.26213792 _cell_length_c 9.36182564 _cell_angle_alpha 69.73603775 _cell_angle_beta 73.52816701 _cell_angle_gamma 81.44288315 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeH14Cl3O7 _chemical_formula_sum 'Ce2 H28 Cl6 O14' _cell_volume 552.63503093 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.21668700 0.18347100 0.82393000 1 Ce Ce1 1 0.78331300 0.81652900 0.17607000 1 H H2 1 0.99597100 0.15028800 0.59214600 1 H H3 1 0.00402900 0.84971200 0.40785400 1 H H4 1 0.12222300 0.97995300 0.62564900 1 H H5 1 0.87777700 0.02004700 0.37435100 1 H H6 1 0.91448200 0.46376600 0.72789000 1 H H7 1 0.08551800 0.53623400 0.27211000 1 H H8 1 0.09228600 0.53088100 0.60999200 1 H H9 1 0.90771400 0.46911900 0.39000800 1 H H10 1 0.26393800 0.17531500 0.15220500 1 H H11 1 0.73606200 0.82468500 0.84779500 1 H H12 1 0.12261600 0.03859600 0.19024500 1 H H13 1 0.87738400 0.96140400 0.80975500 1 H H14 1 0.61429100 0.12998800 0.85008500 1 H H15 1 0.38570900 0.87001200 0.14991500 1 H H16 1 0.56335100 0.32460400 0.84692700 1 H H17 1 0.43664900 0.67539600 0.15307300 1 H H18 1 0.47901200 0.86491400 0.73942700 1 H H19 1 0.52098800 0.13508600 0.26057300 1 H H20 1 0.55367900 0.04161500 0.61947900 1 H H21 1 0.44632100 0.95838500 0.38052100 1 H H22 1 0.35446300 0.36244400 0.44867900 1 H H23 1 0.64553700 0.63755600 0.55132100 1 H H24 1 0.51269200 0.34106800 0.52412600 1 H H25 1 0.48730800 0.65893200 0.47587400 1 H H26 1 0.20306700 0.57174000 0.81457000 1 H H27 1 0.79693300 0.42826000 0.18543000 1 H H28 1 0.25692300 0.46988200 0.97378600 1 H H29 1 0.74307700 0.53011800 0.02621400 1 Cl Cl30 1 0.14348900 0.82052800 0.98702200 1 Cl Cl31 1 0.85651100 0.17947200 0.01297800 1 Cl Cl32 1 0.78764700 0.22276900 0.46059900 1 Cl Cl33 1 0.21235300 0.77723100 0.53940100 1 Cl Cl34 1 0.33665000 0.38534300 0.21190500 1 Cl Cl35 1 0.66335000 0.61465700 0.78809500 1 O O36 1 0.06100500 0.07412400 0.66894900 1 O O37 1 0.93899500 0.92587600 0.33105100 1 O O38 1 0.03151400 0.42367800 0.67572000 1 O O39 1 0.96848600 0.57632200 0.32428000 1 O O40 1 0.23461900 0.08593900 0.11595800 1 O O41 1 0.76538100 0.91406100 0.88404200 1 O O42 1 0.52181500 0.22373500 0.83718600 1 O O43 1 0.47818500 0.77626500 0.16281400 1 O O44 1 0.44761600 0.98888000 0.69657300 1 O O45 1 0.55238400 0.01112000 0.30342700 1 O O46 1 0.38314300 0.35163200 0.54803300 1 O O47 1 0.61685700 0.64836800 0.45196700 1 O O48 1 0.22025300 0.45571900 0.88699800 1 O O49 1 0.77974700 0.54428100 0.11300200 1 " 16994,mp-16994,False,0.009468977578134918,-1.6801211144288795,2002,"# generated using pymatgen data_MnTe2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21880200 _cell_length_b 7.47973500 _cell_length_c 11.11663100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTe2O5 _chemical_formula_sum 'Mn4 Te8 O20' _cell_volume 517.08999066 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.75000000 0.00000000 0.94047600 1 Mn Mn1 1 0.25000000 0.50000000 0.55952400 1 Mn Mn2 1 0.25000000 0.00000000 0.05952400 1 Mn Mn3 1 0.75000000 0.50000000 0.44047600 1 Te Te4 1 0.01850300 0.86520600 0.34533500 1 Te Te5 1 0.51850300 0.63479400 0.15466500 1 Te Te6 1 0.98149700 0.36520600 0.15466500 1 Te Te7 1 0.48149700 0.13479400 0.34533500 1 Te Te8 1 0.51850300 0.86520600 0.65466500 1 Te Te9 1 0.01850300 0.63479400 0.84533500 1 Te Te10 1 0.48149700 0.36520600 0.84533500 1 Te Te11 1 0.98149700 0.13479400 0.65466500 1 O O12 1 0.25000000 0.00000000 0.43641800 1 O O13 1 0.75000000 0.50000000 0.06358200 1 O O14 1 0.75000000 0.00000000 0.56358200 1 O O15 1 0.25000000 0.50000000 0.93641800 1 O O16 1 0.94954900 0.34708300 0.56513600 1 O O17 1 0.44954900 0.15291700 0.93486400 1 O O18 1 0.05045100 0.84708300 0.93486400 1 O O19 1 0.55045100 0.65291700 0.56513600 1 O O20 1 0.05045100 0.65291700 0.43486400 1 O O21 1 0.55045100 0.84708300 0.06513600 1 O O22 1 0.94954900 0.15291700 0.06513600 1 O O23 1 0.44954900 0.34708300 0.43486400 1 O O24 1 0.80926200 0.19534400 0.78928300 1 O O25 1 0.30926200 0.30465600 0.71071700 1 O O26 1 0.19073800 0.69534400 0.71071700 1 O O27 1 0.69073800 0.80465600 0.78928300 1 O O28 1 0.30926200 0.19534400 0.21071700 1 O O29 1 0.80926200 0.30465600 0.28928300 1 O O30 1 0.69073800 0.69534400 0.28928300 1 O O31 1 0.19073800 0.80465600 0.21071700 1 " 574620,mp-574620,False,0.0,-1.654110586104825,2002,"# generated using pymatgen data_CsYZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37413678 _cell_length_b 8.37413678 _cell_length_c 11.03437800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.08714853 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsYZnSe3 _chemical_formula_sum 'Cs2 Y2 Zn2 Se6' _cell_volume 374.11518622 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74177200 0.25822800 0.25000000 1 Cs Cs1 1 0.25822800 0.74177200 0.75000000 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.46015400 0.53984600 0.25000000 1 Zn Zn5 1 0.53984600 0.46015400 0.75000000 1 Se Se6 1 0.38317800 0.61682200 0.05860600 1 Se Se7 1 0.94592100 0.05407900 0.75000000 1 Se Se8 1 0.38317800 0.61682200 0.44139400 1 Se Se9 1 0.05407900 0.94592100 0.25000000 1 Se Se10 1 0.61682200 0.38317800 0.94139400 1 Se Se11 1 0.61682200 0.38317800 0.55860600 1 " 21220,mp-21220,False,0.0,-0.3934383033333333,2002,"# generated using pymatgen data_CaIn4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28545700 _cell_length_b 7.58678700 _cell_length_c 8.78004600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaIn4Rh _chemical_formula_sum 'Ca2 In8 Rh2' _cell_volume 285.46431382 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.40038600 0.25000000 1 Ca Ca1 1 0.00000000 0.59961400 0.75000000 1 In In2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.00000000 0.00000000 0.50000000 1 In In4 1 0.50000000 0.06681600 0.25000000 1 In In5 1 0.50000000 0.93318400 0.75000000 1 In In6 1 0.50000000 0.68591200 0.06418100 1 In In7 1 0.50000000 0.31408800 0.93581900 1 In In8 1 0.50000000 0.68591200 0.43581900 1 In In9 1 0.50000000 0.31408800 0.56418100 1 Rh Rh10 1 0.00000000 0.80616300 0.25000000 1 Rh Rh11 1 0.00000000 0.19383700 0.75000000 1 " 13432,mp-13432,False,0.0,-0.37671035600000025,2002,"# generated using pymatgen data_Tb2AlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42120854 _cell_length_b 5.42120854 _cell_length_c 5.42120854 _cell_angle_alpha 136.41002774 _cell_angle_beta 119.22349018 _cell_angle_gamma 77.73051200 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2AlCo2 _chemical_formula_sum 'Tb2 Al1 Co2' _cell_volume 93.19937138 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.29658600 0.79658600 0.50000000 1 Tb Tb1 1 0.70341400 0.20341400 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.27718000 0.50000000 0.77718000 1 Co Co4 1 0.72282000 0.50000000 0.22282000 1 " 30211,mp-30211,False,0.0,-0.9109283911111111,2002,"# generated using pymatgen data_La5Sn3I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.78752003 _cell_length_b 9.78752003 _cell_length_c 7.14127500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000023 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Sn3I _chemical_formula_sum 'La10 Sn6 I2' _cell_volume 592.45001691 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.72280400 0.72280400 0.25000000 1 La La1 1 0.33333300 0.66666700 0.50000000 1 La La2 1 0.27719600 0.27719600 0.75000000 1 La La3 1 0.00000000 0.27719600 0.25000000 1 La La4 1 0.66666700 0.33333300 0.50000000 1 La La5 1 0.27719600 0.00000000 0.25000000 1 La La6 1 0.72280400 0.00000000 0.75000000 1 La La7 1 0.33333300 0.66666700 0.00000000 1 La La8 1 0.66666700 0.33333300 0.00000000 1 La La9 1 0.00000000 0.72280400 0.75000000 1 Sn Sn10 1 0.38604500 0.38604500 0.25000000 1 Sn Sn11 1 0.61395500 0.61395500 0.75000000 1 Sn Sn12 1 0.38604500 0.00000000 0.75000000 1 Sn Sn13 1 0.00000000 0.61395500 0.25000000 1 Sn Sn14 1 0.61395500 0.00000000 0.25000000 1 Sn Sn15 1 0.00000000 0.38604500 0.75000000 1 I I16 1 0.00000000 0.00000000 0.00000000 1 I I17 1 0.00000000 0.00000000 0.50000000 1 " 573710,mp-573710,False,0.0,-1.6501095049937138,2002,"# generated using pymatgen data_CsTbZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36413455 _cell_length_b 8.36413455 _cell_length_c 11.04530600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.98188683 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbZnSe3 _chemical_formula_sum 'Cs2 Tb2 Zn2 Se6' _cell_volume 374.83367195 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74221600 0.25778400 0.25000000 1 Cs Cs1 1 0.25778400 0.74221600 0.75000000 1 Tb Tb2 1 0.00000000 0.00000000 0.50000000 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.46099700 0.53900300 0.25000000 1 Zn Zn5 1 0.53900300 0.46099700 0.75000000 1 Se Se6 1 0.61691400 0.38308600 0.94056200 1 Se Se7 1 0.05471100 0.94528900 0.25000000 1 Se Se8 1 0.38308600 0.61691400 0.05943800 1 Se Se9 1 0.94528900 0.05471100 0.75000000 1 Se Se10 1 0.61691400 0.38308600 0.55943800 1 Se Se11 1 0.38308600 0.61691400 0.44056200 1 " 573935,mp-573935,False,0.08020216333333385,-1.3914705749937142,2002,"# generated using pymatgen data_CsYbZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50875639 _cell_length_b 8.50875639 _cell_length_c 11.13381900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 152.20156622 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsYbZnSe3 _chemical_formula_sum 'Cs2 Yb2 Zn2 Se6' _cell_volume 375.92388489 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.73949300 0.26050700 0.25000000 1 Cs Cs1 1 0.26050700 0.73949300 0.75000000 1 Yb Yb2 1 0.00000000 0.00000000 0.00000000 1 Yb Yb3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53904500 0.46095500 0.75000000 1 Zn Zn5 1 0.46095500 0.53904500 0.25000000 1 Se Se6 1 0.94725700 0.05274300 0.75000000 1 Se Se7 1 0.05274300 0.94725700 0.25000000 1 Se Se8 1 0.61914100 0.38085900 0.56412200 1 Se Se9 1 0.38085900 0.61914100 0.06412200 1 Se Se10 1 0.38085900 0.61914100 0.43587800 1 Se Se11 1 0.61914100 0.38085900 0.93587800 1 " 571363,mp-571363,False,0.07977843333333379,-0.899282026666666,2002,"# generated using pymatgen data_YbSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69063385 _cell_length_b 4.69063385 _cell_length_c 4.69063385 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbSbPd _chemical_formula_sum 'Yb1 Sb1 Pd1' _cell_volume 72.97592370 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.50000000 0.50000000 1 Pd Pd2 1 0.25000000 0.25000000 0.25000000 1 " 30210,mp-30210,False,0.0,-1.1095711566666664,2002,"# generated using pymatgen data_La5Sn3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.67331119 _cell_length_b 9.67331119 _cell_length_c 6.93083500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999449 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Sn3Cl _chemical_formula_sum 'La10 Sn6 Cl2' _cell_volume 561.65099747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.66666700 0.33333300 0.00000000 1 La La1 1 0.33333300 0.66666700 0.50000000 1 La La2 1 0.66666700 0.33333300 0.50000000 1 La La3 1 0.33333300 0.66666700 0.00000000 1 La La4 1 0.73982000 0.00000000 0.75000000 1 La La5 1 0.73982000 0.73982000 0.25000000 1 La La6 1 0.00000000 0.26018000 0.25000000 1 La La7 1 0.00000000 0.73982000 0.75000000 1 La La8 1 0.26018000 0.26018000 0.75000000 1 La La9 1 0.26018000 0.00000000 0.25000000 1 Sn Sn10 1 0.61219800 0.61219800 0.75000000 1 Sn Sn11 1 0.00000000 0.61219800 0.25000000 1 Sn Sn12 1 0.61219800 0.00000000 0.25000000 1 Sn Sn13 1 0.38780200 0.00000000 0.75000000 1 Sn Sn14 1 0.00000000 0.38780200 0.75000000 1 Sn Sn15 1 0.38780200 0.38780200 0.25000000 1 Cl Cl16 1 0.00000000 0.00000000 0.50000000 1 Cl Cl17 1 0.00000000 0.00000000 0.00000000 1 " 18469,mp-18469,False,0.0,-3.1218279032575746,2002,"# generated using pymatgen data_SrMgP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39069200 _cell_length_b 5.37309600 _cell_length_c 13.94551465 _cell_angle_alpha 68.09210266 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMgP2O7 _chemical_formula_sum 'Sr4 Mg4 P8 O28' _cell_volume 583.31641119 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.16430100 0.50966100 0.77792400 1 Sr Sr1 1 0.66430100 0.49033900 0.72207600 1 Sr Sr2 1 0.83569900 0.49033900 0.22207600 1 Sr Sr3 1 0.33569900 0.50966100 0.27792400 1 Mg Mg4 1 0.34950000 0.21480100 0.60733800 1 Mg Mg5 1 0.15050000 0.21480100 0.10733800 1 Mg Mg6 1 0.65050000 0.78519900 0.39266200 1 Mg Mg7 1 0.84950000 0.78519900 0.89266200 1 P P8 1 0.96545800 0.07583300 0.66980100 1 P P9 1 0.20157800 0.83258300 0.97901200 1 P P10 1 0.53454200 0.07583300 0.16980100 1 P P11 1 0.03454200 0.92416700 0.33019900 1 P P12 1 0.79842200 0.16741700 0.02098800 1 P P13 1 0.29842200 0.83258300 0.47901200 1 P P14 1 0.70157800 0.16741700 0.52098800 1 P P15 1 0.46545800 0.92416700 0.83019900 1 O O16 1 0.09563200 0.76949500 0.90051900 1 O O17 1 0.59563200 0.23050500 0.59948100 1 O O18 1 0.90436800 0.23050500 0.09948100 1 O O19 1 0.40436800 0.76949500 0.40051900 1 O O20 1 0.17008800 0.11553700 0.97735700 1 O O21 1 0.67008800 0.88446300 0.52264300 1 O O22 1 0.82991200 0.88446300 0.02264300 1 O O23 1 0.32991200 0.11553700 0.47735700 1 O O24 1 0.19526200 0.60598200 0.08580200 1 O O25 1 0.69526200 0.39401800 0.41419800 1 O O26 1 0.80473800 0.39401800 0.91419800 1 O O27 1 0.30473800 0.60598200 0.58580200 1 O O28 1 0.38456100 0.18952900 0.76232500 1 O O29 1 0.88456100 0.81047100 0.73767500 1 O O30 1 0.61543900 0.81047100 0.23767500 1 O O31 1 0.11543900 0.18952900 0.26232500 1 O O32 1 0.11428300 0.82415400 0.44370700 1 O O33 1 0.61428300 0.17584600 0.05629300 1 O O34 1 0.88571700 0.17584600 0.55629300 1 O O35 1 0.38571700 0.82415400 0.94370700 1 O O36 1 0.85953200 0.97564300 0.34528100 1 O O37 1 0.35953200 0.02435700 0.15471900 1 O O38 1 0.14046800 0.02435700 0.65471900 1 O O39 1 0.64046800 0.97564300 0.84528100 1 O O40 1 0.06118500 0.70671800 0.28588800 1 O O41 1 0.56118500 0.29328200 0.21411200 1 O O42 1 0.93881500 0.29328200 0.71411200 1 O O43 1 0.43881500 0.70671800 0.78588800 1 " 554227,mp-554227,False,0.0,-2.494191232890625,2002,"# generated using pymatgen data_CaU(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67427295 _cell_length_b 6.75244670 _cell_length_c 11.22934282 _cell_angle_alpha 103.96591599 _cell_angle_beta 93.62543821 _cell_angle_gamma 110.72598817 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaU(SeO4)2 _chemical_formula_sum 'Ca2 U2 Se4 O16' _cell_volume 385.24216477 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.67367700 0.24458200 0.43551900 1 Ca Ca1 1 0.32632300 0.75541800 0.56448100 1 U U2 1 0.16748600 0.26134900 0.16784300 1 U U3 1 0.83251400 0.73865100 0.83215700 1 Se Se4 1 0.31162600 0.81108500 0.12494200 1 Se Se5 1 0.73529500 0.70295700 0.35273700 1 Se Se6 1 0.68837400 0.18891500 0.87505800 1 Se Se7 1 0.26470500 0.29704300 0.64726300 1 O O8 1 0.10536700 0.87151200 0.02961200 1 O O9 1 0.11086100 0.58076400 0.16058100 1 O O10 1 0.89350400 0.17768800 0.25013600 1 O O11 1 0.67075100 0.97710300 0.74721600 1 O O12 1 0.92392000 0.62068000 0.43667800 1 O O13 1 0.55989900 0.52080400 0.65114200 1 O O14 1 0.44582100 0.34950600 0.09316600 1 O O15 1 0.55417900 0.65049400 0.90683400 1 O O16 1 0.07608000 0.37932000 0.56332200 1 O O17 1 0.10649600 0.82231200 0.74986400 1 O O18 1 0.44010100 0.47919600 0.34885800 1 O O19 1 0.88913900 0.41923600 0.83941900 1 O O20 1 0.32625000 0.09795800 0.54355000 1 O O21 1 0.89463300 0.12848800 0.97038800 1 O O22 1 0.67375000 0.90204200 0.45645000 1 O O23 1 0.32924900 0.02289700 0.25278400 1 " 13436,mp-13436,False,0.0,-0.3074656208333331,2002,"# generated using pymatgen data_PrMgNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05424937 _cell_length_b 5.05424937 _cell_length_c 5.05424937 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMgNi4 _chemical_formula_sum 'Pr1 Mg1 Ni4' _cell_volume 91.29668276 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Ni Ni2 1 0.62335400 0.62335400 0.12993700 1 Ni Ni3 1 0.62335400 0.12993700 0.62335400 1 Ni Ni4 1 0.12993700 0.62335400 0.62335400 1 Ni Ni5 1 0.62335400 0.62335400 0.62335400 1 " 13435,mp-13435,False,0.0,-0.3940057725000005,2002,"# generated using pymatgen data_CeMgNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95929200 _cell_length_b 4.95929200 _cell_length_c 4.95929200 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMgNi4 _chemical_formula_sum 'Ce1 Mg1 Ni4' _cell_volume 86.24700864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.75000000 0.75000000 0.75000000 1 Ni Ni2 1 0.37622900 0.87131400 0.37622900 1 Ni Ni3 1 0.37622900 0.37622900 0.37622900 1 Ni Ni4 1 0.37622900 0.37622900 0.87131400 1 Ni Ni5 1 0.87131400 0.37622900 0.37622900 1 " 23130,mp-23130,False,0.0,-2.515857242619048,2002,"# generated using pymatgen data_Sr2Co(ClO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77616849 _cell_length_b 8.25905115 _cell_length_c 5.77613542 _cell_angle_alpha 110.47914253 _cell_angle_beta 90.11371883 _cell_angle_gamma 89.95216000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Co(ClO)2 _chemical_formula_sum 'Sr4 Co2 Cl4 O4' _cell_volume 258.13875891 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.49952600 0.78640600 0.89326400 1 Sr Sr1 1 0.99995400 0.78640900 0.39375100 1 Sr Sr2 1 0.00004700 0.21359000 0.60624900 1 Sr Sr3 1 0.50047400 0.21359400 0.10673600 1 Co Co4 1 0.00000000 0.99999900 0.00000000 1 Co Co5 1 0.50000000 0.99999900 0.50000000 1 Cl Cl6 1 0.00020400 0.64193300 0.82073600 1 Cl Cl7 1 0.49991100 0.64196700 0.32102400 1 Cl Cl8 1 0.50009000 0.35803300 0.67897600 1 Cl Cl9 1 0.99979600 0.35806700 0.17926300 1 O O10 1 0.75023100 0.99997500 0.75021500 1 O O11 1 0.24976900 0.00002400 0.24978500 1 O O12 1 0.25005800 0.99952400 0.74968500 1 O O13 1 0.74994200 0.00047600 0.25031600 1 " 30209,mp-30209,False,0.00014818000000005327,-0.4500617429166673,2002,"# generated using pymatgen data_LiBH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41055200 _cell_length_b 6.73793300 _cell_length_c 7.20041700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBH4 _chemical_formula_sum 'Li4 B4 H16' _cell_volume 213.98202026 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.39104500 0.65735900 1 Li Li1 1 0.25000000 0.10895500 0.15735900 1 Li Li2 1 0.75000000 0.60895500 0.34264100 1 Li Li3 1 0.75000000 0.89104500 0.84264100 1 B B4 1 0.25000000 0.07542500 0.80899100 1 B B5 1 0.25000000 0.42457500 0.30899100 1 B B6 1 0.75000000 0.92457500 0.19100900 1 B B7 1 0.75000000 0.57542500 0.69100900 1 H H8 1 0.25000000 0.56940100 0.41155400 1 H H9 1 0.25000000 0.93059900 0.91155400 1 H H10 1 0.75000000 0.43059900 0.58844600 1 H H11 1 0.75000000 0.06940100 0.08844600 1 H H12 1 0.25000000 0.22839800 0.90204100 1 H H13 1 0.25000000 0.27160200 0.40204100 1 H H14 1 0.75000000 0.77160200 0.09795900 1 H H15 1 0.75000000 0.72839800 0.59795900 1 H H16 1 0.02637400 0.07386300 0.70821700 1 H H17 1 0.47362600 0.42613700 0.20821700 1 H H18 1 0.52637400 0.92613700 0.29178300 1 H H19 1 0.97362600 0.57386300 0.79178300 1 H H20 1 0.97362600 0.92613700 0.29178300 1 H H21 1 0.52637400 0.57386300 0.79178300 1 H H22 1 0.47362600 0.07386300 0.70821700 1 H H23 1 0.02637400 0.42613700 0.20821700 1 " 13434,mp-13434,False,0.00600252104166632,-0.19884421499999996,2002,"# generated using pymatgen data_CaMgNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.94692470 _cell_length_b 4.94692470 _cell_length_c 4.94692470 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaMgNi4 _chemical_formula_sum 'Ca1 Mg1 Ni4' _cell_volume 85.60337765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Ni Ni2 1 0.62429800 0.62429800 0.62429800 1 Ni Ni3 1 0.12710500 0.62429800 0.62429800 1 Ni Ni4 1 0.62429800 0.12710500 0.62429800 1 Ni Ni5 1 0.62429800 0.62429800 0.12710500 1 " 1182187,mp-1182187,False,0.007647013750002429,-2.530526390000001,2002,"# generated using pymatgen data_BaNdFe2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.03928500 _cell_length_b 7.82288400 _cell_length_c 8.02743600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNdFe2O5 _chemical_formula_sum 'Ba2 Nd2 Fe4 O10' _cell_volume 253.65781025 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00331200 0.00268400 1 Ba Ba1 1 0.00000000 0.99668800 0.50268400 1 Nd Nd2 1 0.00000000 0.49832800 0.00256900 1 Nd Nd3 1 0.00000000 0.50167200 0.50256900 1 Fe Fe4 1 0.50000000 0.25630400 0.25466300 1 Fe Fe5 1 0.50000000 0.27255500 0.75161500 1 Fe Fe6 1 0.50000000 0.72744500 0.25161500 1 Fe Fe7 1 0.50000000 0.74369600 0.75466300 1 O O8 1 0.00000000 0.69395700 0.75363500 1 O O9 1 0.50000000 0.30589000 0.00980300 1 O O10 1 0.00000000 0.69185700 0.25275400 1 O O11 1 0.00000000 0.30814300 0.75275400 1 O O12 1 0.50000000 0.01192700 0.25561400 1 O O13 1 0.00000000 0.30604300 0.25363500 1 O O14 1 0.50000000 0.68619200 0.99746400 1 O O15 1 0.50000000 0.69411000 0.50980300 1 O O16 1 0.50000000 0.98807300 0.75561400 1 O O17 1 0.50000000 0.31380800 0.49746400 1 " 570796,mp-570796,False,0.002545743333333572,-1.1563350266666668,2002,"# generated using pymatgen data_SbCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.93487200 _cell_length_b 10.13838100 _cell_length_c 13.44428295 _cell_angle_alpha 70.82894328 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbCl5 _chemical_formula_sum 'Sb8 Cl40' _cell_volume 1665.28985268 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.87281200 0.80606400 0.70454400 1 Sb Sb1 1 0.13081600 0.61608600 0.18902800 1 Sb Sb2 1 0.37281200 0.19393600 0.79545600 1 Sb Sb3 1 0.63081600 0.38391400 0.31097200 1 Sb Sb4 1 0.86918400 0.38391400 0.81097200 1 Sb Sb5 1 0.62718800 0.80606400 0.20454400 1 Sb Sb6 1 0.36918400 0.61608600 0.68902800 1 Sb Sb7 1 0.12718800 0.19393600 0.29545600 1 Cl Cl8 1 0.00907600 0.04296000 0.25624100 1 Cl Cl9 1 0.52605400 0.40147200 0.16363400 1 Cl Cl10 1 0.47394600 0.59852800 0.83636600 1 Cl Cl11 1 0.47519300 0.21919600 0.93271200 1 Cl Cl12 1 0.51735300 0.22709600 0.42757500 1 Cl Cl13 1 0.24706900 0.76906100 0.22815700 1 Cl Cl14 1 0.73441800 0.40616300 0.44881500 1 Cl Cl15 1 0.23980300 0.03604900 0.41170200 1 Cl Cl16 1 0.52275100 0.59257600 0.32986900 1 Cl Cl17 1 0.02275100 0.40742400 0.17013100 1 Cl Cl18 1 0.02605400 0.59852800 0.33636600 1 Cl Cl19 1 0.52480700 0.78080400 0.06728800 1 Cl Cl20 1 0.75293100 0.23093900 0.77184300 1 Cl Cl21 1 0.25293100 0.76906100 0.72815700 1 Cl Cl22 1 0.97519300 0.78080400 0.56728800 1 Cl Cl23 1 0.26019700 0.03604900 0.91170200 1 Cl Cl24 1 0.74706900 0.23093900 0.27184300 1 Cl Cl25 1 0.76874600 0.78845600 0.85214400 1 Cl Cl26 1 0.23610500 0.40439900 0.31323200 1 Cl Cl27 1 0.99092400 0.95704000 0.74375900 1 Cl Cl28 1 0.02480700 0.21919600 0.43271200 1 Cl Cl29 1 0.26874600 0.21154400 0.64785600 1 Cl Cl30 1 0.73980300 0.96395100 0.08829800 1 Cl Cl31 1 0.50907600 0.95704000 0.24375900 1 Cl Cl32 1 0.73610500 0.59560100 0.18676800 1 Cl Cl33 1 0.98264700 0.22709600 0.92757500 1 Cl Cl34 1 0.97394600 0.40147200 0.66363400 1 Cl Cl35 1 0.23441800 0.59383700 0.05118500 1 Cl Cl36 1 0.76019700 0.96395100 0.58829800 1 Cl Cl37 1 0.26389500 0.40439900 0.81323200 1 Cl Cl38 1 0.47724900 0.40742400 0.67013100 1 Cl Cl39 1 0.48264700 0.77290400 0.57242500 1 Cl Cl40 1 0.76389500 0.59560100 0.68676800 1 Cl Cl41 1 0.97724900 0.59257600 0.82986900 1 Cl Cl42 1 0.76558200 0.40616300 0.94881500 1 Cl Cl43 1 0.49092400 0.04296000 0.75624100 1 Cl Cl44 1 0.23125400 0.21154400 0.14785600 1 Cl Cl45 1 0.73125400 0.78845600 0.35214400 1 Cl Cl46 1 0.01735300 0.77290400 0.07242500 1 Cl Cl47 1 0.26558200 0.59383700 0.55118500 1 " 1181341,mp-1181341,False,0.2001514917291658,-1.0758513630624997,2002,"# generated using pymatgen data_H4SNO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16710342 _cell_length_b 8.47660800 _cell_length_c 7.90402918 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.65903238 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H4SNO4 _chemical_formula_sum 'H16 S4 N4 O16' _cell_volume 411.17820267 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.28964400 0.36714400 0.48223600 1 H H1 1 0.78964400 0.13285600 0.98223600 1 H H2 1 0.71035600 0.63285600 0.51776400 1 H H3 1 0.21035600 0.86714400 0.01776400 1 H H4 1 0.11695800 0.41547400 0.30925700 1 H H5 1 0.61695800 0.08452600 0.80925700 1 H H6 1 0.88304200 0.58452600 0.69074300 1 H H7 1 0.38304200 0.91547400 0.19074300 1 H H8 1 0.31931000 0.28302300 0.29326300 1 H H9 1 0.81931000 0.21697700 0.79326300 1 H H10 1 0.68069000 0.71697700 0.70673700 1 H H11 1 0.18069000 0.78302300 0.20673700 1 H H12 1 0.37807500 0.47558300 0.32348600 1 H H13 1 0.87807500 0.02441700 0.82348600 1 H H14 1 0.62192500 0.52441700 0.67651400 1 H H15 1 0.12192500 0.97558300 0.17651400 1 S S16 1 0.29088900 0.36035100 0.85633900 1 S S17 1 0.79088900 0.13964900 0.35633900 1 S S18 1 0.70911100 0.63964900 0.14366100 1 S S19 1 0.20911100 0.86035100 0.64366100 1 N N20 1 0.27482200 0.38481400 0.35181400 1 N N21 1 0.77482200 0.11518600 0.85181400 1 N N22 1 0.72517800 0.61518600 0.64818600 1 N N23 1 0.22517800 0.88481400 0.14818600 1 O O24 1 0.32646600 0.22230200 0.96345400 1 O O25 1 0.82646600 0.27769800 0.46345400 1 O O26 1 0.67353400 0.77769800 0.03654600 1 O O27 1 0.17353400 0.72230200 0.53654600 1 O O28 1 0.42187000 0.36237200 0.71040000 1 O O29 1 0.92187000 0.13762800 0.21040000 1 O O30 1 0.57813000 0.63762800 0.28960000 1 O O31 1 0.07813000 0.86237200 0.78960000 1 O O32 1 0.06567200 0.40937400 0.81760600 1 O O33 1 0.56567200 0.09062600 0.31760600 1 O O34 1 0.93432800 0.59062600 0.18239400 1 O O35 1 0.43432800 0.90937400 0.68239400 1 O O36 1 0.37982900 0.51529100 0.97435200 1 O O37 1 0.87982900 0.98470900 0.47435200 1 O O38 1 0.62017100 0.48470900 0.02564800 1 O O39 1 0.12017100 0.01529100 0.52564800 1 " 1182141,mp-1182141,False,0.4187405320833335,-1.75145350125,2002,"# generated using pymatgen data_BaO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63192400 _cell_length_b 5.81909700 _cell_length_c 11.07874595 _cell_angle_alpha 58.92188888 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaO2 _chemical_formula_sum 'Ba8 O16' _cell_volume 421.39514704 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.10925500 0.86425100 0.88585500 1 Ba Ba1 1 0.39074500 0.86425100 0.38585500 1 Ba Ba2 1 0.89074500 0.13574900 0.11414500 1 Ba Ba3 1 0.60925500 0.13574900 0.61414500 1 Ba Ba4 1 0.05720100 0.38599000 0.36261500 1 Ba Ba5 1 0.44279900 0.38599000 0.86261500 1 Ba Ba6 1 0.94279900 0.61401000 0.63738500 1 Ba Ba7 1 0.55720100 0.61401000 0.13738500 1 O O8 1 0.97570900 0.12964800 0.63037100 1 O O9 1 0.52429100 0.12964800 0.13037100 1 O O10 1 0.02429100 0.87035200 0.36962900 1 O O11 1 0.47570900 0.87035200 0.86962900 1 O O12 1 0.90089600 0.63463000 0.11421100 1 O O13 1 0.59910400 0.63463000 0.61421100 1 O O14 1 0.09910400 0.36537000 0.88578900 1 O O15 1 0.40089600 0.36537000 0.38578900 1 O O16 1 0.72921400 0.05765000 0.89180700 1 O O17 1 0.77078600 0.05765000 0.39180700 1 O O18 1 0.27078600 0.94235000 0.10819300 1 O O19 1 0.22921400 0.94235000 0.60819300 1 O O20 1 0.75889400 0.65919300 0.38863000 1 O O21 1 0.74110600 0.65919300 0.88863000 1 O O22 1 0.24110600 0.34080700 0.61137000 1 O O23 1 0.25889400 0.34080700 0.11137000 1 " 559882,mp-559882,False,0.1742449234464285,-0.268121166625,2002,"# generated using pymatgen data_HgCSNCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41248400 _cell_length_b 10.26209700 _cell_length_c 10.91932300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgCSNCl _chemical_formula_sum 'Hg4 C4 S4 N4 Cl4' _cell_volume 494.44156444 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.25000000 0.09301900 0.36155900 1 Hg Hg1 1 0.75000000 0.59301900 0.13844100 1 Hg Hg2 1 0.75000000 0.90698100 0.63844100 1 Hg Hg3 1 0.25000000 0.40698100 0.86155900 1 C C4 1 0.25000000 0.61779400 0.65506600 1 C C5 1 0.75000000 0.38220600 0.34493400 1 C C6 1 0.25000000 0.88220600 0.15506600 1 C C7 1 0.75000000 0.11779400 0.84493400 1 S S8 1 0.25000000 0.04358300 0.14517300 1 S S9 1 0.75000000 0.95641700 0.85482700 1 S S10 1 0.75000000 0.54358300 0.35482700 1 S S11 1 0.25000000 0.45641700 0.64517300 1 N N12 1 0.25000000 0.73279400 0.65425200 1 N N13 1 0.75000000 0.26720600 0.34574800 1 N N14 1 0.75000000 0.23279400 0.84574800 1 N N15 1 0.25000000 0.76720600 0.15425200 1 Cl Cl16 1 0.25000000 0.12581400 0.57779700 1 Cl Cl17 1 0.25000000 0.37418600 0.07779700 1 Cl Cl18 1 0.75000000 0.62581400 0.92220300 1 Cl Cl19 1 0.75000000 0.87418600 0.42220300 1 " 24172,mp-24172,False,0.0036335035714287756,-1.531441246160714,2002,"# generated using pymatgen data_H2SO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65163200 _cell_length_b 8.06735400 _cell_length_c 9.20646379 _cell_angle_alpha 71.87052298 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2SO4 _chemical_formula_sum 'H8 S4 O16' _cell_volume 328.33375229 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.29155300 0.43319200 0.39978100 1 H H1 1 0.79155300 0.56680800 0.10021900 1 H H2 1 0.70844700 0.56680800 0.60021900 1 H H3 1 0.20844700 0.43319200 0.89978100 1 H H4 1 0.84693700 0.85327700 0.68632300 1 H H5 1 0.34693700 0.14672300 0.81367700 1 H H6 1 0.15306300 0.14672300 0.31367700 1 H H7 1 0.65306300 0.85327700 0.18632300 1 S S8 1 0.56499900 0.26987200 0.31334300 1 S S9 1 0.06499900 0.73012800 0.18665700 1 S S10 1 0.43500100 0.73012800 0.68665700 1 S S11 1 0.93500100 0.26987200 0.81334300 1 O O12 1 0.36317500 0.12051600 0.30244800 1 O O13 1 0.56435500 0.66521000 0.55792100 1 O O14 1 0.93564500 0.66521000 0.05792100 1 O O15 1 0.06435500 0.33479000 0.94207900 1 O O16 1 0.93977600 0.41098800 0.66951400 1 O O17 1 0.43977600 0.58901200 0.83048600 1 O O18 1 0.06022400 0.58901200 0.33048600 1 O O19 1 0.56022400 0.41098800 0.16951400 1 O O20 1 0.66378500 0.18904600 0.86811400 1 O O21 1 0.16378500 0.81095400 0.63188600 1 O O22 1 0.33621500 0.81095400 0.13188600 1 O O23 1 0.83621500 0.18904600 0.36811400 1 O O24 1 0.63682500 0.87948400 0.69755200 1 O O25 1 0.13682500 0.12051600 0.80244800 1 O O26 1 0.43564500 0.33479000 0.44207900 1 O O27 1 0.86317500 0.87948400 0.19755200 1 " 10577,mp-10577,False,0.0,-1.0441105159848496,2002,"# generated using pymatgen data_Sr5NbN5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51228900 _cell_length_b 7.33445600 _cell_length_c 18.03005500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5NbN5 _chemical_formula_sum 'Sr20 Nb4 N20' _cell_volume 861.18929828 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.53501700 0.00000000 0.25000000 1 Sr Sr1 1 0.46498300 0.50000000 0.75000000 1 Sr Sr2 1 0.46498300 0.00000000 0.75000000 1 Sr Sr3 1 0.53501700 0.50000000 0.25000000 1 Sr Sr4 1 0.00003800 0.25000000 0.73540100 1 Sr Sr5 1 0.00003800 0.75000000 0.76459900 1 Sr Sr6 1 0.32082100 0.75000000 0.91974900 1 Sr Sr7 1 0.32082100 0.25000000 0.58025100 1 Sr Sr8 1 0.67917900 0.25000000 0.08025100 1 Sr Sr9 1 0.67917900 0.75000000 0.41974900 1 Sr Sr10 1 0.79930100 0.49509600 0.57670900 1 Sr Sr11 1 0.79930100 0.50490400 0.92329100 1 Sr Sr12 1 0.20069900 0.99509600 0.42329100 1 Sr Sr13 1 0.20069900 0.00490400 0.07670900 1 Sr Sr14 1 0.20069900 0.50490400 0.42329100 1 Sr Sr15 1 0.20069900 0.49509600 0.07670900 1 Sr Sr16 1 0.79930100 0.00490400 0.57670900 1 Sr Sr17 1 0.79930100 0.99509600 0.92329100 1 Sr Sr18 1 0.99996200 0.75000000 0.26459900 1 Sr Sr19 1 0.99996200 0.25000000 0.23540100 1 Nb Nb20 1 0.22922400 0.75000000 0.59338000 1 Nb Nb21 1 0.22922400 0.25000000 0.90662000 1 Nb Nb22 1 0.77077600 0.25000000 0.40662000 1 Nb Nb23 1 0.77077600 0.75000000 0.09338000 1 N N24 1 0.35200300 0.75000000 0.32396500 1 N N25 1 0.35200300 0.25000000 0.17603500 1 N N26 1 0.64799700 0.25000000 0.67603500 1 N N27 1 0.64799700 0.75000000 0.82396500 1 N N28 1 0.96827200 0.25000000 0.48910500 1 N N29 1 0.96827200 0.75000000 0.01089500 1 N N30 1 0.51370700 0.75000000 0.55421600 1 N N31 1 0.51370700 0.25000000 0.94578400 1 N N32 1 0.48629300 0.25000000 0.44578400 1 N N33 1 0.48629300 0.75000000 0.05421600 1 N N34 1 0.84664500 0.46938200 0.34566400 1 N N35 1 0.84664500 0.53061800 0.15433600 1 N N36 1 0.15335500 0.96938200 0.65433600 1 N N37 1 0.15335500 0.03061800 0.84566400 1 N N38 1 0.15335500 0.53061800 0.65433600 1 N N39 1 0.15335500 0.46938200 0.84566400 1 N N40 1 0.84664500 0.03061800 0.34566400 1 N N41 1 0.84664500 0.96938200 0.15433600 1 N N42 1 0.03172800 0.75000000 0.51089500 1 N N43 1 0.03172800 0.25000000 0.98910500 1 " 11166,mp-11166,False,0.0,-2.710566639375,2002,"# generated using pymatgen data_BaZnCO3F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92015369 _cell_length_b 4.92015369 _cell_length_c 10.13364400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999587 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZnCO3F2 _chemical_formula_sum 'Ba2 Zn2 C2 O6 F4' _cell_volume 212.44848159 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Zn Zn2 1 0.66666700 0.33333300 0.75000000 1 Zn Zn3 1 0.33333300 0.66666700 0.25000000 1 C C4 1 0.33333300 0.66666700 0.75000000 1 C C5 1 0.66666700 0.33333300 0.25000000 1 O O6 1 0.89686900 0.62070900 0.25000000 1 O O7 1 0.27616000 0.89686900 0.75000000 1 O O8 1 0.72384000 0.10313100 0.25000000 1 O O9 1 0.10313100 0.37929100 0.75000000 1 O O10 1 0.37929100 0.27616000 0.25000000 1 O O11 1 0.62070900 0.72384000 0.75000000 1 F F12 1 0.33333300 0.66666700 0.45208500 1 F F13 1 0.66666700 0.33333300 0.95208500 1 F F14 1 0.33333300 0.66666700 0.04791500 1 F F15 1 0.66666700 0.33333300 0.54791500 1 " 11168,mp-11168,False,0.0,-0.8965174793333337,2002,"# generated using pymatgen data_Ca(PIr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66995434 _cell_length_b 6.66995434 _cell_length_c 7.10429200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000338 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(PIr)2 _chemical_formula_sum 'Ca3 P6 Ir6' _cell_volume 273.71408252 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.39413300 0.39413300 0.50000000 1 Ca Ca1 1 0.60586700 0.00000000 0.16666700 1 Ca Ca2 1 0.00000000 0.60586700 0.83333300 1 P P3 1 0.88371500 0.22325500 0.54322700 1 P P4 1 0.22325500 0.88371500 0.45677300 1 P P5 1 0.11628500 0.33954000 0.12344000 1 P P6 1 0.77674500 0.66046000 0.20989300 1 P P7 1 0.33954000 0.11628500 0.87656000 1 P P8 1 0.66046000 0.77674500 0.79010700 1 Ir Ir9 1 0.86368600 0.86368600 0.50000000 1 Ir Ir10 1 0.13631400 0.00000000 0.16666700 1 Ir Ir11 1 0.48596300 0.48596300 0.00000000 1 Ir Ir12 1 0.00000000 0.51403700 0.33333300 1 Ir Ir13 1 0.51403700 0.00000000 0.66666700 1 Ir Ir14 1 0.00000000 0.13631400 0.83333300 1 " 11169,mp-11169,False,0.0,-0.8461315853333332,2002,"# generated using pymatgen data_Ba(PIr)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99095155 _cell_length_b 6.99095155 _cell_length_c 6.99095155 _cell_angle_alpha 146.83195860 _cell_angle_beta 146.83195860 _cell_angle_gamma 47.61265952 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(PIr)2 _chemical_formula_sum 'Ba1 P2 Ir2' _cell_volume 101.86424486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 P P1 1 0.64862300 0.64862300 0.00000000 1 P P2 1 0.35137700 0.35137700 0.00000000 1 Ir Ir3 1 0.25000000 0.75000000 0.50000000 1 Ir Ir4 1 0.75000000 0.25000000 0.50000000 1 " 11170,mp-11170,False,0.004570403571435122,-1.684826777928571,2002,"# generated using pymatgen data_KCeSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60657300 _cell_length_b 6.57774400 _cell_length_c 8.83689193 _cell_angle_alpha 73.03354528 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCeSiS4 _chemical_formula_sum 'K2 Ce2 Si2 S8' _cell_volume 367.30489922 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.27382300 0.93392100 1 K K1 1 0.25000000 0.72617700 0.06607900 1 Ce Ce2 1 0.75000000 0.23210300 0.44891300 1 Ce Ce3 1 0.25000000 0.76789700 0.55108700 1 Si Si4 1 0.75000000 0.78363500 0.31844000 1 Si Si5 1 0.25000000 0.21636500 0.68156000 1 S S6 1 0.50142200 0.00379800 0.72088200 1 S S7 1 0.00142200 0.99620200 0.27911800 1 S S8 1 0.49857800 0.99620200 0.27911800 1 S S9 1 0.99857800 0.00379800 0.72088200 1 S S10 1 0.75000000 0.58577400 0.16832900 1 S S11 1 0.25000000 0.41422600 0.83167100 1 S S12 1 0.75000000 0.60210900 0.56269600 1 S S13 1 0.25000000 0.39789100 0.43730400 1 " 11174,mp-11174,False,0.0,-2.4767768245555555,2002,"# generated using pymatgen data_K2IrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89248997 _cell_length_b 5.89248997 _cell_length_c 4.73881600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999969 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2IrF6 _chemical_formula_sum 'K2 Ir1 F6' _cell_volume 142.49452680 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66666700 0.33333300 0.28974700 1 K K1 1 0.33333300 0.66666700 0.71025300 1 Ir Ir2 1 0.00000000 0.00000000 0.00000000 1 F F3 1 0.83779300 0.16220700 0.77359200 1 F F4 1 0.83779300 0.67558500 0.77359200 1 F F5 1 0.32441500 0.16220700 0.77359200 1 F F6 1 0.16220700 0.83779300 0.22640800 1 F F7 1 0.16220700 0.32441500 0.22640800 1 F F8 1 0.67558500 0.83779300 0.22640800 1 " 11175,mp-11175,False,0.0,-0.9474917341666667,2002,"# generated using pymatgen data_LiZnPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13202561 _cell_length_b 6.13202561 _cell_length_c 6.13202561 _cell_angle_alpha 123.33612779 _cell_angle_beta 123.33612779 _cell_angle_gamma 84.31268468 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiZnPS4 _chemical_formula_sum 'Li1 Zn1 P1 S4' _cell_volume 153.98989737 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 Zn Zn1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.25000000 0.75000000 0.50000000 1 S S3 1 0.92609600 0.85753300 0.51395200 1 S S4 1 0.58785500 0.07390400 0.93143600 1 S S5 1 0.14246700 0.65641900 0.06856400 1 S S6 1 0.34358100 0.41214500 0.48604800 1 " 11176,mp-11176,False,0.0,-0.8772636509090911,2002,"# generated using pymatgen data_Ca3(SiIr)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47571708 _cell_length_b 6.47571708 _cell_length_c 6.47571708 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3(SiIr)4 _chemical_formula_sum 'Ca3 Si4 Ir4' _cell_volume 209.04592629 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50000000 1 Ca Ca1 1 0.50000000 0.50000000 0.00000000 1 Ca Ca2 1 0.00000000 0.50000000 0.50000000 1 Si Si3 1 0.00000000 0.36568800 0.00000000 1 Si Si4 1 0.63431200 0.63431200 0.63431200 1 Si Si5 1 0.00000000 0.00000000 0.36568800 1 Si Si6 1 0.36568800 0.00000000 0.00000000 1 Ir Ir7 1 0.00000000 0.72079400 0.00000000 1 Ir Ir8 1 0.00000000 0.00000000 0.72079400 1 Ir Ir9 1 0.27920600 0.27920600 0.27920600 1 Ir Ir10 1 0.72079400 0.00000000 0.00000000 1 " 554675,mp-554675,False,0.024446373214271233,-2.814967589404763,2002,"# generated using pymatgen data_SrTa2Bi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.88926011 _cell_length_b 12.88926011 _cell_length_c 12.88926011 _cell_angle_alpha 162.43201052 _cell_angle_beta 162.43201052 _cell_angle_gamma 24.94420584 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTa2Bi2O9 _chemical_formula_sum 'Sr1 Ta2 Bi2 O9' _cell_volume 195.03203961 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ta Ta1 1 0.58503900 0.58503900 0.00000000 1 Ta Ta2 1 0.41496100 0.41496100 0.00000000 1 Bi Bi3 1 0.20051000 0.20051000 0.00000000 1 Bi Bi4 1 0.79949000 0.79949000 0.00000000 1 O O5 1 0.57636200 0.07636200 0.50000000 1 O O6 1 0.75000000 0.25000000 0.50000000 1 O O7 1 0.92363800 0.42363800 0.50000000 1 O O8 1 0.50000000 0.50000000 0.00000000 1 O O9 1 0.42363800 0.92363800 0.50000000 1 O O10 1 0.33934300 0.33934300 0.00000000 1 O O11 1 0.07636200 0.57636200 0.50000000 1 O O12 1 0.25000000 0.75000000 0.50000000 1 O O13 1 0.66065700 0.66065700 0.00000000 1 " 11178,mp-11178,False,0.0,-1.3719114479166672,2002,"# generated using pymatgen data_SrCeN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36442387 _cell_length_b 6.36442387 _cell_length_c 6.36442342 _cell_angle_alpha 33.37933931 _cell_angle_beta 33.37933931 _cell_angle_gamma 33.37933887 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCeN2 _chemical_formula_sum 'Sr1 Ce1 N2' _cell_volume 69.48682203 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Ce Ce1 1 0.50000000 0.50000000 0.50000000 1 N N2 1 0.76457800 0.76457800 0.76457800 1 N N3 1 0.23542200 0.23542200 0.23542200 1 " 11180,mp-11180,False,0.22938017922413856,0.22938017922413856,2002,"# generated using pymatgen data_NaC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68075370 _cell_length_b 4.68075370 _cell_length_c 4.68075370 _cell_angle_alpha 127.00932982 _cell_angle_beta 109.02785880 _cell_angle_gamma 94.13042461 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaC _chemical_formula_sum 'Na2 C2' _cell_volume 72.36398887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.24497500 0.24497500 0.00000000 1 Na Na1 1 0.75502500 0.75502500 0.00000000 1 C C2 1 0.61629300 0.00000000 0.61629300 1 C C3 1 0.38370700 0.00000000 0.38370700 1 " 17913,mp-17913,False,0.0,-3.4100064112304693,2002,"# generated using pymatgen data_Tb2SiSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08868800 _cell_length_b 7.01891200 _cell_length_c 10.88897200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2SiSeO4 _chemical_formula_sum 'Tb8 Si4 Se4 O16' _cell_volume 465.35072919 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.39045600 0.75000000 0.50000000 1 Tb Tb1 1 0.39045600 0.75000000 0.00000000 1 Tb Tb2 1 0.60954400 0.25000000 0.50000000 1 Tb Tb3 1 0.60954400 0.25000000 0.00000000 1 Tb Tb4 1 0.86665500 0.97036800 0.75000000 1 Tb Tb5 1 0.86665500 0.52963200 0.25000000 1 Tb Tb6 1 0.13334500 0.47036800 0.75000000 1 Tb Tb7 1 0.13334500 0.02963200 0.25000000 1 Si Si8 1 0.11462000 0.25000000 0.00000000 1 Si Si9 1 0.88538000 0.75000000 0.00000000 1 Si Si10 1 0.88538000 0.75000000 0.50000000 1 Si Si11 1 0.11462000 0.25000000 0.50000000 1 Se Se12 1 0.57125400 0.62874200 0.75000000 1 Se Se13 1 0.57125400 0.87125800 0.25000000 1 Se Se14 1 0.42874600 0.12874200 0.75000000 1 Se Se15 1 0.42874600 0.37125800 0.25000000 1 O O16 1 0.27693900 0.06941400 0.46829400 1 O O17 1 0.27693900 0.43058600 0.53170600 1 O O18 1 0.72306100 0.56941400 0.03170600 1 O O19 1 0.72306100 0.93058600 0.96829400 1 O O20 1 0.72306100 0.93058600 0.53170600 1 O O21 1 0.72306100 0.56941400 0.46829400 1 O O22 1 0.27693900 0.43058600 0.96829400 1 O O23 1 0.27693900 0.06941400 0.03170600 1 O O24 1 0.05120000 0.76097300 0.37975400 1 O O25 1 0.05120000 0.76097300 0.12024600 1 O O26 1 0.94880000 0.26097300 0.12024600 1 O O27 1 0.94880000 0.23902700 0.87975400 1 O O28 1 0.94880000 0.23902700 0.62024600 1 O O29 1 0.94880000 0.26097300 0.37975400 1 O O30 1 0.05120000 0.73902700 0.87975400 1 O O31 1 0.05120000 0.73902700 0.62024600 1 " 11160,mp-11160,False,0.0,-0.886187520833334,2002,"# generated using pymatgen data_SmSbIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57203300 _cell_length_b 7.32776100 _cell_length_c 7.98952900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmSbIr _chemical_formula_sum 'Sm4 Sb4 Ir4' _cell_volume 267.67131341 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.75000000 0.48727700 0.80725000 1 Sm Sm1 1 0.25000000 0.01272300 0.30725000 1 Sm Sm2 1 0.75000000 0.98727700 0.69275000 1 Sm Sm3 1 0.25000000 0.51272300 0.19275000 1 Sb Sb4 1 0.25000000 0.67738400 0.58751900 1 Sb Sb5 1 0.25000000 0.17738400 0.91248100 1 Sb Sb6 1 0.75000000 0.32261600 0.41248100 1 Sb Sb7 1 0.75000000 0.82261600 0.08751900 1 Ir Ir8 1 0.25000000 0.79494500 0.91077100 1 Ir Ir9 1 0.25000000 0.29494500 0.58922900 1 Ir Ir10 1 0.75000000 0.70505500 0.41077100 1 Ir Ir11 1 0.75000000 0.20505500 0.08922900 1 " 31354,mp-31354,False,0.0,-3.06543741,2002,"# generated using pymatgen data_Pr3OsO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71048563 _cell_length_b 6.71048563 _cell_length_c 7.65575100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.41113011 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3OsO7 _chemical_formula_sum 'Pr6 Os2 O14' _cell_volume 320.95071414 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Pr Pr1 1 0.00000000 0.00000000 0.50000000 1 Pr Pr2 1 0.47242800 0.91717200 0.75000000 1 Pr Pr3 1 0.52757200 0.08282800 0.25000000 1 Pr Pr4 1 0.91717200 0.47242800 0.75000000 1 Pr Pr5 1 0.08282800 0.52757200 0.25000000 1 Os Os6 1 0.50000000 0.50000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.58253000 0.58253000 0.75000000 1 O O9 1 0.41747000 0.41747000 0.25000000 1 O O10 1 0.84194000 0.10526100 0.75000000 1 O O11 1 0.15806000 0.89473900 0.25000000 1 O O12 1 0.10526100 0.84194000 0.75000000 1 O O13 1 0.89473900 0.15806000 0.25000000 1 O O14 1 0.44013400 0.19051700 0.96108500 1 O O15 1 0.55986600 0.80948300 0.46108500 1 O O16 1 0.19051700 0.44013400 0.96108500 1 O O17 1 0.80948300 0.55986600 0.46108500 1 O O18 1 0.44013400 0.19051700 0.53891500 1 O O19 1 0.55986600 0.80948300 0.03891500 1 O O20 1 0.80948300 0.55986600 0.03891500 1 O O21 1 0.19051700 0.44013400 0.53891500 1 " 11183,mp-11183,False,0.0,-3.159839571249999,2002,"# generated using pymatgen data_Pr(BO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.45087060 _cell_length_b 6.45087060 _cell_length_c 6.48565196 _cell_angle_alpha 62.29990110 _cell_angle_beta 62.29990110 _cell_angle_gamma 78.95062162 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(BO2)3 _chemical_formula_sum 'Pr2 B6 O12' _cell_volume 211.47127984 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.70096200 0.29903800 0.25000000 1 Pr Pr1 1 0.29903800 0.70096200 0.75000000 1 B B2 1 0.72254900 0.27745100 0.75000000 1 B B3 1 0.70525200 0.84120800 0.08380700 1 B B4 1 0.15879200 0.29474800 0.41619300 1 B B5 1 0.27745100 0.72254900 0.25000000 1 B B6 1 0.84120800 0.70525200 0.58380700 1 B B7 1 0.29474800 0.15879200 0.91619300 1 O O8 1 0.88367400 0.71044600 0.00292200 1 O O9 1 0.28955400 0.11632600 0.49707800 1 O O10 1 0.49067100 0.71915400 0.28726700 1 O O11 1 0.28084600 0.50932900 0.21273300 1 O O12 1 0.50932900 0.28084600 0.71273300 1 O O13 1 0.71915400 0.49067100 0.78726700 1 O O14 1 0.08399400 0.71151400 0.49161100 1 O O15 1 0.28848600 0.91600600 0.00838900 1 O O16 1 0.91600600 0.28848600 0.50838900 1 O O17 1 0.71151400 0.08399400 0.99161100 1 O O18 1 0.71044600 0.88367400 0.50292200 1 O O19 1 0.11632600 0.28955400 0.99707800 1 " 24156,mp-24156,False,0.16672052654545588,-1.2252114040151516,2002,"# generated using pymatgen data_CuP2(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52199300 _cell_length_b 6.40165900 _cell_length_c 14.37112900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP2(HO)4 _chemical_formula_sum 'Cu4 P8 H16 O16' _cell_volume 508.01820565 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.50000000 1 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.94537500 0.11204900 0.37154200 1 P P5 1 0.44537500 0.38795100 0.62845800 1 P P6 1 0.05462500 0.61204900 0.12845800 1 P P7 1 0.55462500 0.88795100 0.87154200 1 P P8 1 0.05462500 0.88795100 0.62845800 1 P P9 1 0.55462500 0.61204900 0.37154200 1 P P10 1 0.94537500 0.38795100 0.87154200 1 P P11 1 0.44537500 0.11204900 0.12845800 1 H H12 1 0.42893300 0.42249600 0.35699000 1 H H13 1 0.07106700 0.92249600 0.35699000 1 H H14 1 0.57106700 0.57750400 0.64301000 1 H H15 1 0.92893300 0.42249600 0.14301000 1 H H16 1 0.42893300 0.07750400 0.85699000 1 H H17 1 0.92893300 0.07750400 0.64301000 1 H H18 1 0.07106700 0.57750400 0.85699000 1 H H19 1 0.57106700 0.92249600 0.14301000 1 H H20 1 0.96668200 0.22067300 0.28610800 1 H H21 1 0.46668200 0.27932700 0.71389200 1 H H22 1 0.03331800 0.72067300 0.21389200 1 H H23 1 0.53331800 0.77932700 0.78610800 1 H H24 1 0.46668200 0.22067300 0.21389200 1 H H25 1 0.96668200 0.27932700 0.78610800 1 H H26 1 0.53331800 0.72067300 0.28610800 1 H H27 1 0.03331800 0.77932700 0.71389200 1 O O28 1 0.82582100 0.93021700 0.88437400 1 O O29 1 0.32582100 0.56978300 0.11562600 1 O O30 1 0.17417900 0.43021700 0.61562600 1 O O31 1 0.67417900 0.06978300 0.38437400 1 O O32 1 0.58787800 0.22441600 0.05146200 1 O O33 1 0.08787800 0.27558400 0.94853800 1 O O34 1 0.08787800 0.22441600 0.44853800 1 O O35 1 0.41212200 0.72441600 0.44853800 1 O O36 1 0.91212200 0.77558400 0.55146200 1 O O37 1 0.41212200 0.77558400 0.94853800 1 O O38 1 0.91212200 0.72441600 0.05146200 1 O O39 1 0.58787800 0.27558400 0.55146200 1 O O40 1 0.17417900 0.06978300 0.11562600 1 O O41 1 0.67417900 0.43021700 0.88437400 1 O O42 1 0.82582100 0.56978300 0.38437400 1 O O43 1 0.32582100 0.93021700 0.61562600 1 " 31353,mp-31353,False,0.0,-3.1709869836363627,2002,"# generated using pymatgen data_La3OsO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76306835 _cell_length_b 6.76306835 _cell_length_c 7.70463500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.93325388 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3OsO7 _chemical_formula_sum 'La6 Os2 O14' _cell_volume 326.89595615 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.50000000 0.50000000 0.50000000 1 La La2 1 0.41471200 0.96877400 0.75000000 1 La La3 1 0.58528800 0.03122600 0.25000000 1 La La4 1 0.96877400 0.41471200 0.75000000 1 La La5 1 0.03122600 0.58528800 0.25000000 1 Os Os6 1 0.00000000 0.00000000 0.00000000 1 Os Os7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.60137300 0.34033500 0.75000000 1 O O9 1 0.39862700 0.65966500 0.25000000 1 O O10 1 0.34033500 0.60137300 0.75000000 1 O O11 1 0.65966500 0.39862700 0.25000000 1 O O12 1 0.30783200 0.05908800 0.03919800 1 O O13 1 0.69216800 0.94091200 0.53919800 1 O O14 1 0.05908800 0.30783200 0.46080200 1 O O15 1 0.94091200 0.69216800 0.96080200 1 O O16 1 0.92039800 0.92039800 0.25000000 1 O O17 1 0.07960200 0.07960200 0.75000000 1 O O18 1 0.05908800 0.30783200 0.03919800 1 O O19 1 0.94091200 0.69216800 0.53919800 1 O O20 1 0.30783200 0.05908800 0.46080200 1 O O21 1 0.69216800 0.94091200 0.96080200 1 " 11184,mp-11184,False,0.03373212785714319,-0.8648331707142864,2002,"# generated using pymatgen data_Nd3Sb4Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.64846948 _cell_length_b 8.64846948 _cell_length_c 10.54270217 _cell_angle_alpha 52.68120316 _cell_angle_beta 52.68120316 _cell_angle_gamma 29.03777699 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Sb4Pt7 _chemical_formula_sum 'Nd3 Sb4 Pt7' _cell_volume 298.40270875 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.00000000 1 Nd Nd1 1 0.82813000 0.82813000 0.68446900 1 Nd Nd2 1 0.17187000 0.17187000 0.31553100 1 Sb Sb3 1 0.63926000 0.63926000 0.59176900 1 Sb Sb4 1 0.17201800 0.17201800 0.97464600 1 Sb Sb5 1 0.82798200 0.82798200 0.02535400 1 Sb Sb6 1 0.36074000 0.36074000 0.40823100 1 Pt Pt7 1 0.82969900 0.82969900 0.27165000 1 Pt Pt8 1 0.62286500 0.62286500 0.15417700 1 Pt Pt9 1 0.50000000 0.50000000 0.50000000 1 Pt Pt10 1 0.17030100 0.17030100 0.72835000 1 Pt Pt11 1 0.98425900 0.98425900 0.32243900 1 Pt Pt12 1 0.01574100 0.01574100 0.67756100 1 Pt Pt13 1 0.37713500 0.37713500 0.84582300 1 " 31352,mp-31352,False,0.0,-2.352124214430804,2002,"# generated using pymatgen data_Er2(SeO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05326900 _cell_length_b 8.09715487 _cell_length_c 9.04767718 _cell_angle_alpha 71.55650130 _cell_angle_beta 70.04556868 _cell_angle_gamma 66.06132807 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2(SeO3)3 _chemical_formula_sum 'Er4 Se6 O18' _cell_volume 434.30209682 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.33450800 0.72667300 0.59079200 1 Er Er1 1 0.66549200 0.27332700 0.40920800 1 Er Er2 1 0.74195100 0.73588400 0.79738100 1 Er Er3 1 0.25804900 0.26411600 0.20261900 1 Se Se4 1 0.42728400 0.77524800 0.19806500 1 Se Se5 1 0.57271600 0.22475200 0.80193500 1 Se Se6 1 0.14735400 0.75008000 0.96529700 1 Se Se7 1 0.85264600 0.24992000 0.03470300 1 Se Se8 1 0.88627500 0.76001800 0.41448100 1 Se Se9 1 0.11372500 0.23998200 0.58551900 1 O O10 1 0.65054900 0.79139100 0.04982300 1 O O11 1 0.34945100 0.20860900 0.95017700 1 O O12 1 0.36015300 0.94462700 0.30488600 1 O O13 1 0.63984700 0.05537300 0.69511400 1 O O14 1 0.51760000 0.59392200 0.35225900 1 O O15 1 0.48240000 0.40607800 0.64774100 1 O O16 1 0.16702400 0.56528400 0.12095000 1 O O17 1 0.83297600 0.43471600 0.87905000 1 O O18 1 0.40898600 0.71080300 0.84855400 1 O O19 1 0.59101400 0.28919700 0.15144600 1 O O20 1 0.34493100 0.25317000 0.43530700 1 O O21 1 0.65506900 0.74683000 0.56469300 1 O O22 1 0.96675900 0.29327300 0.44455000 1 O O23 1 0.03324100 0.70672700 0.55545000 1 O O24 1 0.15987500 0.01110700 0.65366800 1 O O25 1 0.84012500 0.98889300 0.34633200 1 O O26 1 0.93289400 0.30608500 0.16892400 1 O O27 1 0.06710600 0.69391500 0.83107600 1 " 11185,mp-11185,False,0.0,-0.8707351482142849,2002,"# generated using pymatgen data_Sm3Sb4Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61516620 _cell_length_b 8.61516620 _cell_length_c 10.55650015 _cell_angle_alpha 52.43217909 _cell_angle_beta 52.43217909 _cell_angle_gamma 28.93457611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Sb4Pt7 _chemical_formula_sum 'Sm3 Sb4 Pt7' _cell_volume 294.48861728 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.50000000 0.00000000 1 Sm Sm1 1 0.82828900 0.82828900 0.68528500 1 Sm Sm2 1 0.17171100 0.17171100 0.31471500 1 Sb Sb3 1 0.64051700 0.64051700 0.59063700 1 Sb Sb4 1 0.17139000 0.17139000 0.97526300 1 Sb Sb5 1 0.82861000 0.82861000 0.02473700 1 Sb Sb6 1 0.35948300 0.35948300 0.40936300 1 Pt Pt7 1 0.83083600 0.83083600 0.26905300 1 Pt Pt8 1 0.62278000 0.62278000 0.15584000 1 Pt Pt9 1 0.50000000 0.50000000 0.50000000 1 Pt Pt10 1 0.16916400 0.16916400 0.73094700 1 Pt Pt11 1 0.98307800 0.98307800 0.32733900 1 Pt Pt12 1 0.01692200 0.01692200 0.67266100 1 Pt Pt13 1 0.37722000 0.37722000 0.84416000 1 " 11189,mp-11189,False,0.0,-2.9557957014583334,2002,"# generated using pymatgen data_Li2MgSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.80212800 _cell_length_b 5.07057200 _cell_length_c 8.10218977 _cell_angle_alpha 51.70571577 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2MgSiO4 _chemical_formula_sum 'Li8 Mg4 Si4 O16' _cell_volume 348.29626298 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.83792200 0.68898300 0.00425100 1 Li Li1 1 0.33792200 0.31101700 0.49574900 1 Li Li2 1 0.16207800 0.31101700 0.99574900 1 Li Li3 1 0.66207800 0.68898300 0.50425100 1 Li Li4 1 0.92605400 0.53288600 0.76305500 1 Li Li5 1 0.42605400 0.46711400 0.73694500 1 Li Li6 1 0.07394600 0.46711400 0.23694500 1 Li Li7 1 0.57394600 0.53288600 0.26305500 1 Mg Mg8 1 0.83552600 0.19052700 0.50154500 1 Mg Mg9 1 0.16447400 0.80947300 0.49845500 1 Mg Mg10 1 0.66447400 0.19052700 0.00154500 1 Mg Mg11 1 0.33552600 0.80947300 0.99845500 1 Si Si12 1 0.08743000 0.06339400 0.74775600 1 Si Si13 1 0.41257000 0.06339400 0.24775600 1 Si Si14 1 0.91257000 0.93660600 0.25224400 1 Si Si15 1 0.58743000 0.93660600 0.75224400 1 O O16 1 0.16138600 0.74668600 0.95913600 1 O O17 1 0.83861400 0.25331400 0.04086400 1 O O18 1 0.33861400 0.74668600 0.45913600 1 O O19 1 0.59106100 0.60739500 0.75525400 1 O O20 1 0.66138600 0.25331400 0.54086400 1 O O21 1 0.84060600 0.83252400 0.46639500 1 O O22 1 0.34060600 0.16747600 0.03360500 1 O O23 1 0.15939400 0.16747600 0.53360500 1 O O24 1 0.44314400 0.04530300 0.74864000 1 O O25 1 0.09106100 0.39260500 0.74474600 1 O O26 1 0.40893900 0.39260500 0.24474600 1 O O27 1 0.90893900 0.60739500 0.25525400 1 O O28 1 0.05685600 0.04530300 0.24864000 1 O O29 1 0.94314400 0.95469700 0.75136000 1 O O30 1 0.55685600 0.95469700 0.25136000 1 O O31 1 0.65939400 0.83252400 0.96639500 1 " 1201220,mp-1201220,False,0.2173025250000009,-0.700262433809524,2002,"# generated using pymatgen data_CuH9C5NO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73614700 _cell_length_b 7.82991185 _cell_length_c 10.35332892 _cell_angle_alpha 100.57144387 _cell_angle_beta 100.15911527 _cell_angle_gamma 109.77396315 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH9C5NO5 _chemical_formula_sum 'Cu2 H18 C10 N2 O10' _cell_volume 488.07867094 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.87455200 0.43169100 0.87366100 1 Cu Cu1 1 0.12544800 0.56830900 0.12633900 1 H H2 1 0.41496900 0.82312300 0.88228800 1 H H3 1 0.58503100 0.17687700 0.11771200 1 H H4 1 0.21987400 0.13661500 0.93654400 1 H H5 1 0.78012600 0.86338500 0.06345600 1 H H6 1 0.38678300 0.36244900 0.71376700 1 H H7 1 0.61321700 0.63755100 0.28623300 1 H H8 1 0.56130000 0.19644900 0.42214500 1 H H9 1 0.43870000 0.80355100 0.57785500 1 H H10 1 0.28431900 0.04377000 0.33724400 1 H H11 1 0.71568100 0.95623000 0.66275600 1 H H12 1 0.38810300 0.27778800 0.31891700 1 H H13 1 0.61189700 0.72221200 0.68108300 1 H H14 1 0.08030300 0.31476500 0.58417700 1 H H15 1 0.91969700 0.68523500 0.41582300 1 H H16 1 0.09405000 0.35349700 0.42043300 1 H H17 1 0.90595000 0.64650300 0.57956700 1 H H18 1 0.98626200 0.11944100 0.43819900 1 H H19 1 0.01373800 0.88055900 0.56180100 1 C C20 1 0.28898900 0.72256900 0.91680000 1 C C21 1 0.71101100 0.27743100 0.08320000 1 C C22 1 0.15344300 0.24775200 0.95355100 1 C C23 1 0.84655700 0.75224800 0.04644900 1 C C24 1 0.46213700 0.31641800 0.63458200 1 C C25 1 0.53786300 0.68358200 0.36541800 1 C C26 1 0.39454300 0.18971600 0.38973100 1 C C27 1 0.60545700 0.81028400 0.61026900 1 C C28 1 0.11025300 0.26183400 0.48689600 1 C C29 1 0.88974700 0.73816600 0.51310400 1 N N30 1 0.32795500 0.25713500 0.50908500 1 N N31 1 0.67204500 0.74286500 0.49091500 1 O O32 1 0.12108900 0.61146800 0.82393000 1 O O33 1 0.87891100 0.38853200 0.17607000 1 O O34 1 0.33385600 0.73676900 0.04356300 1 O O35 1 0.66614400 0.26323100 0.95643700 1 O O36 1 0.01539000 0.24496100 0.85186600 1 O O37 1 0.98461000 0.75503900 0.14813400 1 O O38 1 0.22675900 0.35906300 0.07190200 1 O O39 1 0.77324100 0.64093700 0.92809800 1 O O40 1 0.65320100 0.32138200 0.66215600 1 O O41 1 0.34679900 0.67861800 0.33784400 1 " 630851,mp-630851,False,0.0,-0.24288376816810375,2002,"# generated using pymatgen data_Cs3NaPb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63192930 _cell_length_b 9.63192930 _cell_length_c 11.36189600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.89130426 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3NaPb4 _chemical_formula_sum 'Cs6 Na2 Pb8' _cell_volume 746.76631951 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.61202100 0.38797900 0.55418300 1 Cs Cs1 1 0.61202100 0.38797900 0.94581700 1 Cs Cs2 1 0.38797900 0.61202100 0.44581700 1 Cs Cs3 1 0.38797900 0.61202100 0.05418300 1 Cs Cs4 1 0.76728700 0.23271300 0.25000000 1 Cs Cs5 1 0.23271300 0.76728700 0.75000000 1 Na Na6 1 0.00000000 0.00000000 0.50000000 1 Na Na7 1 0.00000000 0.00000000 0.00000000 1 Pb Pb8 1 0.27289800 0.17727700 0.25000000 1 Pb Pb9 1 0.82771800 0.17228200 0.88553400 1 Pb Pb10 1 0.82771800 0.17228200 0.61446600 1 Pb Pb11 1 0.17727700 0.27289800 0.75000000 1 Pb Pb12 1 0.72710200 0.82272300 0.75000000 1 Pb Pb13 1 0.17228200 0.82771800 0.38553400 1 Pb Pb14 1 0.82272300 0.72710200 0.25000000 1 Pb Pb15 1 0.17228200 0.82771800 0.11446600 1 " 1190111,mp-1190111,False,0.0,-1.0829809025000001,2002,"# generated using pymatgen data_GaHCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96434033 _cell_length_b 6.96434033 _cell_length_c 10.27947413 _cell_angle_alpha 88.75353938 _cell_angle_beta 88.75353938 _cell_angle_gamma 124.86039464 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaHCl2 _chemical_formula_sum 'Ga4 H4 Cl8' _cell_volume 408.65254370 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.94235700 0.67371300 0.57572500 1 Ga Ga1 1 0.32628700 0.05764300 0.92427500 1 Ga Ga2 1 0.05764300 0.32628700 0.42427500 1 Ga Ga3 1 0.67371300 0.94235700 0.07572500 1 H H4 1 0.69829200 0.57975700 0.63413900 1 H H5 1 0.42024300 0.30170800 0.86586100 1 H H6 1 0.30170800 0.42024300 0.36586100 1 H H7 1 0.57975700 0.69829200 0.13413900 1 Cl Cl8 1 0.25326700 0.03051700 0.58125300 1 Cl Cl9 1 0.96948300 0.74673300 0.91874700 1 Cl Cl10 1 0.74673300 0.96948300 0.41874700 1 Cl Cl11 1 0.03051700 0.25326700 0.08125300 1 Cl Cl12 1 0.92755100 0.56068500 0.36013800 1 Cl Cl13 1 0.43931500 0.07244900 0.13986200 1 Cl Cl14 1 0.07244900 0.43931500 0.63986200 1 Cl Cl15 1 0.56068500 0.92755100 0.86013800 1 " 11194,mp-11194,False,0.0,-0.32903759166666663,2002,"# generated using pymatgen data_NdMgNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01493000 _cell_length_b 5.01897000 _cell_length_c 5.02120782 _cell_angle_alpha 60.01474170 _cell_angle_beta 60.04134971 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMgNi4 _chemical_formula_sum 'Nd1 Mg1 Ni4' _cell_volume 89.44178113 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00386400 0.25386400 0.99227100 1 Mg Mg1 1 0.75289300 0.50289300 0.49421500 1 Ni Ni2 1 0.38028100 0.38377000 0.23943900 1 Ni Ni3 1 0.38028100 0.87679100 0.23943900 1 Ni Ni4 1 0.38086700 0.87784100 0.74431800 1 Ni Ni5 1 0.87481500 0.87784100 0.74431800 1 " 11181,mp-11181,False,0.016565711413793593,-0.47649718009195396,2002,"# generated using pymatgen data_Cs(MnP)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87643120 _cell_length_b 7.87643120 _cell_length_c 7.87643120 _cell_angle_alpha 151.91265383 _cell_angle_beta 151.91265383 _cell_angle_gamma 40.14087060 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(MnP)2 _chemical_formula_sum 'Cs1 Mn2 P2' _cell_volume 108.10382132 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.75000000 0.25000000 0.50000000 1 Mn Mn2 1 0.25000000 0.75000000 0.50000000 1 P P3 1 0.66658900 0.66658900 0.00000000 1 P P4 1 0.33341100 0.33341100 0.00000000 1 " 1190105,mp-1190105,False,0.0967536216081859,-0.411775823631579,2002,"# generated using pymatgen data_K3C6N9O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85612900 _cell_length_b 8.13221828 _cell_length_c 10.20305579 _cell_angle_alpha 107.44706340 _cell_angle_beta 100.09233690 _cell_angle_gamma 92.64400509 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3C6N9O _chemical_formula_sum 'K3 C6 N9 O1' _cell_volume 298.85071258 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.02405100 0.97846300 0.00166700 1 K K1 1 0.50801100 0.76055400 0.37853800 1 K K2 1 0.87571200 0.44089800 0.87410500 1 C C3 1 0.07161600 0.17791800 0.50481900 1 C C4 1 0.05131300 0.46884200 0.53133500 1 C C5 1 0.82906200 0.27277700 0.31395600 1 C C6 1 0.28521100 0.08022500 0.68472900 1 C C7 1 0.29626300 0.67699000 0.73785100 1 C C8 1 0.56009800 0.36049200 0.13648800 1 N N9 1 0.41461000 0.10475200 0.80421600 1 N N10 1 0.44007500 0.72206800 0.85803700 1 N N11 1 0.45253400 0.46896300 0.08878200 1 N N12 1 0.12690200 0.34263700 0.58989600 1 N N13 1 0.89154000 0.43823100 0.39669600 1 N N14 1 0.93581700 0.13707100 0.36196800 1 N N15 1 0.14734000 0.04212000 0.55157500 1 N N16 1 0.13685600 0.63928100 0.60872200 1 N N17 1 0.66310200 0.23078600 0.17782600 1 O O18 1 0.90268700 0.97433300 0.27629400 1 " 631378,mp-631378,False,0.0,-0.44224326128232727,2002,"# generated using pymatgen data_Cs7NbIn3As5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96862000 _cell_length_b 9.87055107 _cell_length_c 15.02003446 _cell_angle_alpha 85.51296631 _cell_angle_beta 85.77991615 _cell_angle_gamma 86.50966384 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs7NbIn3As5 _chemical_formula_sum 'Cs14 Nb2 In6 As10' _cell_volume 1319.94920732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.81775300 0.37094300 0.63916400 1 Cs Cs1 1 0.81073500 0.81591000 0.12685600 1 Cs Cs2 1 0.24320400 0.00746200 0.46684000 1 Cs Cs3 1 0.26899200 0.25327100 0.25278600 1 Cs Cs4 1 0.74404600 0.50375100 0.97323400 1 Cs Cs5 1 0.25595400 0.49624900 0.02676600 1 Cs Cs6 1 0.69282100 0.07947400 0.88571800 1 Cs Cs7 1 0.75679600 0.99253800 0.53316000 1 Cs Cs8 1 0.73100800 0.74672900 0.74721400 1 Cs Cs9 1 0.30512700 0.33563600 0.60199500 1 Cs Cs10 1 0.18224700 0.62905700 0.36083600 1 Cs Cs11 1 0.18926500 0.18409000 0.87314400 1 Cs Cs12 1 0.30717900 0.92052600 0.11428200 1 Cs Cs13 1 0.69487300 0.66436400 0.39800500 1 Nb Nb14 1 0.35368400 0.60469800 0.77203800 1 Nb Nb15 1 0.64631600 0.39530200 0.22796200 1 In In16 1 0.06873400 0.80932900 0.86669100 1 In In17 1 0.93126600 0.19067100 0.13330900 1 In In18 1 0.36635700 0.94730100 0.70473600 1 In In19 1 0.09406000 0.72245200 0.62514700 1 In In20 1 0.90594000 0.27754800 0.37485300 1 In In21 1 0.63364300 0.05269900 0.29526400 1 As As22 1 0.91570900 0.45178500 0.21230900 1 As As23 1 0.61635400 0.20485700 0.12493700 1 As As24 1 0.08429100 0.54821500 0.78769100 1 As As25 1 0.58870500 0.29821500 0.38859400 1 As As26 1 0.41129500 0.70178500 0.61140600 1 As As27 1 0.04242300 0.99058800 0.70210600 1 As As28 1 0.51140600 0.40148700 0.80792500 1 As As29 1 0.48859400 0.59851300 0.19207500 1 As As30 1 0.38364600 0.79514300 0.87506300 1 As As31 1 0.95757700 0.00941200 0.29789400 1 " 631621,mp-631621,False,0.03057016687500269,-1.8856922847500002,2002,"# generated using pymatgen data_VBi(PbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80228200 _cell_length_b 10.09110900 _cell_length_c 12.39029100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VBi(PbO3)2 _chemical_formula_sum 'V4 Bi4 Pb8 O24' _cell_volume 725.46962925 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.25000000 0.47338800 0.20732400 1 V V1 1 0.75000000 0.97338800 0.29267600 1 V V2 1 0.75000000 0.52661200 0.79267600 1 V V3 1 0.25000000 0.02661200 0.70732400 1 Bi Bi4 1 0.75000000 0.49945600 0.41057700 1 Bi Bi5 1 0.25000000 0.50054400 0.58942300 1 Bi Bi6 1 0.75000000 0.00054400 0.91057700 1 Bi Bi7 1 0.25000000 0.99945600 0.08942300 1 Pb Pb8 1 0.25000000 0.26200300 0.87425600 1 Pb Pb9 1 0.75000000 0.73799700 0.12574400 1 Pb Pb10 1 0.75000000 0.20264100 0.59858400 1 Pb Pb11 1 0.25000000 0.23799700 0.37425600 1 Pb Pb12 1 0.75000000 0.29735900 0.09858400 1 Pb Pb13 1 0.25000000 0.70264100 0.90141600 1 Pb Pb14 1 0.75000000 0.76200300 0.62574400 1 Pb Pb15 1 0.25000000 0.79735900 0.40141600 1 O O16 1 0.75000000 0.11066000 0.20959000 1 O O17 1 0.25000000 0.50734600 0.07386900 1 O O18 1 0.99211300 0.86389300 0.01203900 1 O O19 1 0.49211300 0.13610700 0.98796100 1 O O20 1 0.00788700 0.36389300 0.48796100 1 O O21 1 0.49211300 0.36389300 0.48796100 1 O O22 1 0.50788700 0.63610700 0.51203900 1 O O23 1 0.99211300 0.63610700 0.51203900 1 O O24 1 0.98759700 0.62865900 0.75442100 1 O O25 1 0.48759700 0.37134100 0.24557900 1 O O26 1 0.48759700 0.12865900 0.74557900 1 O O27 1 0.25000000 0.99265400 0.57386900 1 O O28 1 0.01240300 0.37134100 0.24557900 1 O O29 1 0.75000000 0.49265400 0.92613100 1 O O30 1 0.98759700 0.87134100 0.25442100 1 O O31 1 0.25000000 0.61066000 0.29041000 1 O O32 1 0.75000000 0.38934000 0.70959000 1 O O33 1 0.25000000 0.88934000 0.79041000 1 O O34 1 0.51240300 0.87134100 0.25442100 1 O O35 1 0.75000000 0.00734600 0.42613100 1 O O36 1 0.51240300 0.62865900 0.75442100 1 O O37 1 0.01240300 0.12865900 0.74557900 1 O O38 1 0.00788700 0.13610700 0.98796100 1 O O39 1 0.50788700 0.86389300 0.01203900 1 " 30315,mp-30315,False,0.0,-1.238514797738095,2002,"# generated using pymatgen data_Ca3BN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.57110200 _cell_length_b 3.57110200 _cell_length_c 8.16881200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3BN3 _chemical_formula_sum 'Ca3 B1 N3' _cell_volume 104.17497648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.50000000 0.50000000 0.72316400 1 Ca Ca2 1 0.50000000 0.50000000 0.27683600 1 B B3 1 0.00000000 0.00000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.66576100 1 N N5 1 0.00000000 0.00000000 0.33423900 1 N N6 1 0.50000000 0.50000000 0.00000000 1 " 637222,mp-637222,False,0.0,-0.36050406600000146,2002,"# generated using pymatgen data_Gd2AlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46905159 _cell_length_b 5.46905159 _cell_length_c 5.46905159 _cell_angle_alpha 137.25863932 _cell_angle_beta 119.21384058 _cell_angle_gamma 77.14435981 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2AlCo2 _chemical_formula_sum 'Gd2 Al1 Co2' _cell_volume 94.31341225 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.70064400 0.20064400 0.50000000 1 Gd Gd1 1 0.29935600 0.79935600 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.27347600 0.50000000 0.77347600 1 Co Co4 1 0.72652400 0.50000000 0.22652400 1 " 30317,mp-30317,False,0.015276165875000025,-0.7264840395833332,2002,"# generated using pymatgen data_Sr2AuN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.79152057 _cell_length_b 9.79152057 _cell_length_c 5.30453800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 157.66972448 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2AuN _chemical_formula_sum 'Sr4 Au2 N2' _cell_volume 193.22733887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.21427300 0.78572700 0.75000000 1 Sr Sr1 1 0.78572700 0.21427300 0.25000000 1 Sr Sr2 1 0.60096400 0.39903600 0.25000000 1 Sr Sr3 1 0.39903600 0.60096400 0.75000000 1 Au Au4 1 0.03985800 0.96014200 0.75000000 1 Au Au5 1 0.96014200 0.03985800 0.25000000 1 N N6 1 0.19292400 0.80707600 0.25000000 1 N N7 1 0.80707600 0.19292400 0.75000000 1 " 30320,mp-30320,False,0.0,-3.8960849407142857,2002,"# generated using pymatgen data_RbHfF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87229164 _cell_length_b 7.87229164 _cell_length_c 7.99580600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.90241321 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbHfF5 _chemical_formula_sum 'Rb4 Hf4 F20' _cell_volume 433.80350215 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.79509600 0.20490400 0.50000000 1 Rb Rb1 1 0.70490400 0.29509600 0.00000000 1 Rb Rb2 1 0.20490400 0.79509600 0.50000000 1 Rb Rb3 1 0.29509600 0.70490400 0.00000000 1 Hf Hf4 1 0.66152800 0.66152800 0.66093800 1 Hf Hf5 1 0.83847200 0.83847200 0.16093800 1 Hf Hf6 1 0.33847200 0.33847200 0.33906200 1 Hf Hf7 1 0.16152800 0.16152800 0.83906200 1 F F8 1 0.08701200 0.91298800 0.00000000 1 F F9 1 0.41298800 0.58701200 0.50000000 1 F F10 1 0.91298800 0.08701200 0.00000000 1 F F11 1 0.58701200 0.41298800 0.50000000 1 F F12 1 0.28918800 0.28918800 0.06297500 1 F F13 1 0.21081200 0.21081200 0.56297500 1 F F14 1 0.71081200 0.71081200 0.93702500 1 F F15 1 0.78918800 0.78918800 0.43702500 1 F F16 1 0.57098200 0.85599300 0.70950400 1 F F17 1 0.92901800 0.64400700 0.20950400 1 F F18 1 0.42901800 0.14400700 0.29049600 1 F F19 1 0.07098200 0.35599300 0.79049600 1 F F20 1 0.85599300 0.57098200 0.70950400 1 F F21 1 0.64400700 0.92901800 0.20950400 1 F F22 1 0.14400700 0.42901800 0.29049600 1 F F23 1 0.35599300 0.07098200 0.79049600 1 F F24 1 0.43868600 0.43868600 0.78980500 1 F F25 1 0.06131400 0.06131400 0.28980500 1 F F26 1 0.56131400 0.56131400 0.21019500 1 F F27 1 0.93868600 0.93868600 0.71019500 1 " 17307,mp-17307,False,0.0,-0.7568087746499993,2002,"# generated using pymatgen data_K2Hg3(GeSe4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84304868 _cell_length_b 6.84304868 _cell_length_c 20.46749200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.00362762 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Hg3(GeSe4)2 _chemical_formula_sum 'K4 Hg6 Ge4 Se16' _cell_volume 951.28625445 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.88238700 0.47244300 0.38211900 1 K K1 1 0.47244300 0.88238700 0.61788100 1 K K2 1 0.38238700 0.97244300 0.11788100 1 K K3 1 0.97244300 0.38238700 0.88211900 1 Hg Hg4 1 0.83252000 0.92494000 0.24467600 1 Hg Hg5 1 0.92494000 0.83252000 0.75532400 1 Hg Hg6 1 0.33252000 0.42494000 0.25532400 1 Hg Hg7 1 0.42494000 0.33252000 0.74467600 1 Hg Hg8 1 0.54002600 0.54002600 0.00000000 1 Hg Hg9 1 0.04002600 0.04002600 0.50000000 1 Ge Ge10 1 0.89614800 0.47411600 0.13556600 1 Ge Ge11 1 0.47411600 0.89614800 0.86443400 1 Ge Ge12 1 0.97411600 0.39614800 0.63556600 1 Ge Ge13 1 0.39614800 0.97411600 0.36443400 1 Se Se14 1 0.30415100 0.77164200 0.96310200 1 Se Se15 1 0.77164200 0.30415100 0.03689800 1 Se Se16 1 0.82980200 0.24407600 0.72965900 1 Se Se17 1 0.24407600 0.82980200 0.27034100 1 Se Se18 1 0.32980200 0.74407600 0.77034100 1 Se Se19 1 0.74407600 0.32980100 0.22965900 1 Se Se20 1 0.42830500 0.23891800 0.86825000 1 Se Se21 1 0.23891800 0.42830500 0.13175000 1 Se Se22 1 0.92830500 0.73891800 0.63175000 1 Se Se23 1 0.73891800 0.92830500 0.36825000 1 Se Se24 1 0.31472400 0.35033300 0.62341200 1 Se Se25 1 0.35033300 0.31472400 0.37658800 1 Se Se26 1 0.81472400 0.85033300 0.87658800 1 Se Se27 1 0.85033300 0.81472400 0.12341200 1 Se Se28 1 0.80415100 0.27164200 0.53689800 1 Se Se29 1 0.27164200 0.80415100 0.46310200 1 " 30321,mp-30321,False,0.0029471746710676427,-3.160631110877194,2002,"# generated using pymatgen data_Y2P4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.48734220 _cell_length_b 9.48734220 _cell_length_c 8.65822300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.86579005 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2P4O13 _chemical_formula_sum 'Y4 P8 O26' _cell_volume 542.67541242 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.89545500 0.60242900 0.85381900 1 Y Y1 1 0.60242900 0.89545500 0.14618100 1 Y Y2 1 0.10454500 0.39757100 0.35381900 1 Y Y3 1 0.39757100 0.10454500 0.64618100 1 P P4 1 0.41782300 0.09778300 0.00030600 1 P P5 1 0.09778300 0.41782300 0.99969400 1 P P6 1 0.58217700 0.90221700 0.50030600 1 P P7 1 0.90221700 0.58217700 0.49969400 1 P P8 1 0.27761200 0.15287300 0.27292800 1 P P9 1 0.15287300 0.27761200 0.72707200 1 P P10 1 0.72238800 0.84712700 0.77292800 1 P P11 1 0.84712700 0.72238800 0.22707200 1 O O12 1 0.48133000 0.02454400 0.10534500 1 O O13 1 0.02454400 0.48133000 0.89465500 1 O O14 1 0.51867000 0.97545600 0.60534500 1 O O15 1 0.97545600 0.51867000 0.39465500 1 O O16 1 0.22746000 0.93096900 0.90143300 1 O O17 1 0.93096900 0.22746000 0.09856700 1 O O18 1 0.77254000 0.06903100 0.40143300 1 O O19 1 0.06903100 0.77254000 0.59856700 1 O O20 1 0.57858200 0.26230500 0.88333000 1 O O21 1 0.26230500 0.57858200 0.11667000 1 O O22 1 0.42141800 0.73769500 0.38333000 1 O O23 1 0.73769500 0.42141800 0.61667000 1 O O24 1 0.08244500 0.91755500 0.25000000 1 O O25 1 0.91755500 0.08244500 0.75000000 1 O O26 1 0.79016900 0.62033700 0.39377000 1 O O27 1 0.62033700 0.79016900 0.60623000 1 O O28 1 0.20983100 0.37966300 0.89377000 1 O O29 1 0.37966300 0.20983100 0.10623000 1 O O30 1 0.73315300 0.77533100 0.20479300 1 O O31 1 0.77533100 0.73315300 0.79520700 1 O O32 1 0.26684700 0.22466900 0.70479300 1 O O33 1 0.22466900 0.26684700 0.29520700 1 O O34 1 0.82952000 0.59955400 0.10338500 1 O O35 1 0.59955400 0.82952000 0.89661500 1 O O36 1 0.17048000 0.40044600 0.60338500 1 O O37 1 0.40044600 0.17048000 0.39661500 1 " 30324,mp-30324,False,0.0,-0.5995388529032258,2002,"# generated using pymatgen data_Mg5(Si8Pt5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.97565993 _cell_length_b 8.97565993 _cell_length_c 8.97565993 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5(Si8Pt5)2 _chemical_formula_sum 'Mg5 Si16 Pt10' _cell_volume 511.30986361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.34419800 0.34419800 0.34419800 1 Mg Mg1 1 0.96740700 0.34419800 0.34419800 1 Mg Mg2 1 0.34419800 0.96740700 0.34419800 1 Mg Mg3 1 0.34419800 0.34419800 0.96740700 1 Mg Mg4 1 0.00000000 0.00000000 0.00000000 1 Si Si5 1 0.67708100 0.95566400 0.95566400 1 Si Si6 1 0.57263600 0.57263600 0.28209200 1 Si Si7 1 0.57263600 0.28209200 0.57263600 1 Si Si8 1 0.28209200 0.57263600 0.57263600 1 Si Si9 1 0.57263600 0.57263600 0.57263600 1 Si Si10 1 0.41159100 0.95566400 0.95566400 1 Si Si11 1 0.41159100 0.95566400 0.67708100 1 Si Si12 1 0.41159100 0.67708100 0.95566400 1 Si Si13 1 0.95566400 0.95566400 0.41159100 1 Si Si14 1 0.95566400 0.41159100 0.95566400 1 Si Si15 1 0.95566400 0.95566400 0.67708100 1 Si Si16 1 0.67708100 0.95566400 0.41159100 1 Si Si17 1 0.95566400 0.67708100 0.95566400 1 Si Si18 1 0.95566400 0.41159100 0.67708100 1 Si Si19 1 0.67708100 0.41159100 0.95566400 1 Si Si20 1 0.95566400 0.67708100 0.41159100 1 Pt Pt21 1 0.12671700 0.12671700 0.12671700 1 Pt Pt22 1 0.73212100 0.73212100 0.26787900 1 Pt Pt23 1 0.26787900 0.26787900 0.73212100 1 Pt Pt24 1 0.73212100 0.26787900 0.73212100 1 Pt Pt25 1 0.26787900 0.73212100 0.73212100 1 Pt Pt26 1 0.73212100 0.26787900 0.26787900 1 Pt Pt27 1 0.26787900 0.73212100 0.26787900 1 Pt Pt28 1 0.12671700 0.12671700 0.61984800 1 Pt Pt29 1 0.12671700 0.61984800 0.12671700 1 Pt Pt30 1 0.61984800 0.12671700 0.12671700 1 " 558892,mp-558892,False,0.0,-2.1457780603663794,2002,"# generated using pymatgen data_MnVBiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46632384 _cell_length_b 7.05047530 _cell_length_c 7.09958479 _cell_angle_alpha 109.76390961 _cell_angle_beta 107.66225058 _cell_angle_gamma 96.83565758 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnVBiO5 _chemical_formula_sum 'Mn2 V2 Bi2 O10' _cell_volume 237.75212413 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.32712400 0.36754600 0.22763500 1 Mn Mn1 1 0.67287600 0.63245400 0.77236500 1 V V2 1 0.65820100 0.18085600 0.88593300 1 V V3 1 0.34179900 0.81914400 0.11406700 1 Bi Bi4 1 0.10297100 0.75600500 0.53527200 1 Bi Bi5 1 0.89702900 0.24399500 0.46472800 1 O O6 1 0.22541300 0.65993700 0.23044000 1 O O7 1 0.77458700 0.34006300 0.76956000 1 O O8 1 0.43431400 0.08501400 0.28917000 1 O O9 1 0.56568600 0.91498600 0.71083000 1 O O10 1 0.61750700 0.75563400 0.07151300 1 O O11 1 0.38249300 0.24436600 0.92848700 1 O O12 1 0.73569800 0.50278000 0.44983000 1 O O13 1 0.26430200 0.49722000 0.55017000 1 O O14 1 0.90962600 0.21703700 0.12964900 1 O O15 1 0.09037400 0.78296300 0.87035100 1 " 1079742,mp-1079742,False,1.4346270405000046,-0.21002842250000028,2002,"# generated using pymatgen data_GeN2OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79657148 _cell_length_b 5.79657148 _cell_length_c 5.79657148 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeN2OF6 _chemical_formula_sum 'Ge1 N2 O1 F6' _cell_volume 137.72049942 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.50000000 0.50000000 0.50000000 1 N N1 1 0.75000000 0.75000000 0.75000000 1 N N2 1 0.25000000 0.25000000 0.25000000 1 O O3 1 0.00000000 0.00000000 0.00000000 1 F F4 1 0.27568500 0.72431500 0.72431500 1 F F5 1 0.27568500 0.27568500 0.72431500 1 F F6 1 0.72431500 0.27568500 0.72431500 1 F F7 1 0.72431500 0.72431500 0.27568500 1 F F8 1 0.27568500 0.72431500 0.27568500 1 F F9 1 0.72431500 0.27568500 0.27568500 1 " 19983,mp-19983,False,0.012991160624999054,-0.2218600794444446,2002,"# generated using pymatgen data_TiCuSn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.41776636 _cell_length_b 4.41776636 _cell_length_c 6.03812000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000540 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCuSn _chemical_formula_sum 'Ti2 Cu2 Sn2' _cell_volume 102.05583389 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.99997000 1 Ti Ti1 1 0.00000000 0.00000000 0.49997000 1 Cu Cu2 1 0.33333300 0.66666700 0.77702600 1 Cu Cu3 1 0.66666700 0.33333300 0.27702600 1 Sn Sn4 1 0.33333300 0.66666700 0.24500400 1 Sn Sn5 1 0.66666700 0.33333300 0.74500400 1 " 11090,mp-11090,False,0.0,-0.6100370824999999,2002,"# generated using pymatgen data_EuCdPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39299300 _cell_length_b 7.48171800 _cell_length_c 8.79733600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuCdPd _chemical_formula_sum 'Eu4 Cd4 Pd4' _cell_volume 289.14322821 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.53589600 0.18075000 1 Eu Eu1 1 0.75000000 0.46410400 0.81925000 1 Eu Eu2 1 0.25000000 0.03589600 0.31925000 1 Eu Eu3 1 0.75000000 0.96410400 0.68075000 1 Cd Cd4 1 0.25000000 0.14068100 0.93789800 1 Cd Cd5 1 0.75000000 0.35931900 0.43789800 1 Cd Cd6 1 0.25000000 0.64068100 0.56210200 1 Cd Cd7 1 0.75000000 0.85931900 0.06210200 1 Pd Pd8 1 0.75000000 0.24048800 0.12894400 1 Pd Pd9 1 0.25000000 0.25951200 0.62894400 1 Pd Pd10 1 0.75000000 0.74048800 0.37105600 1 Pd Pd11 1 0.25000000 0.75951200 0.87105600 1 " 17366,mp-17366,False,0.01860540718750059,-3.4560131969531245,2002,"# generated using pymatgen data_Ho2SiSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11400200 _cell_length_b 6.92184300 _cell_length_c 10.69514900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2SiSO4 _chemical_formula_sum 'Ho8 Si4 S4 O16' _cell_volume 452.62043771 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.38382600 0.75000000 0.50000000 1 Ho Ho1 1 0.38382600 0.75000000 0.00000000 1 Ho Ho2 1 0.61617400 0.25000000 0.50000000 1 Ho Ho3 1 0.61617400 0.25000000 0.00000000 1 Ho Ho4 1 0.84385700 0.52797400 0.75000000 1 Ho Ho5 1 0.84385700 0.97202600 0.25000000 1 Ho Ho6 1 0.15614300 0.02797400 0.75000000 1 Ho Ho7 1 0.15614300 0.47202600 0.25000000 1 Si Si8 1 0.12201700 0.25000000 0.00000000 1 Si Si9 1 0.87798300 0.75000000 0.00000000 1 Si Si10 1 0.87798300 0.75000000 0.50000000 1 Si Si11 1 0.12201700 0.25000000 0.50000000 1 S S12 1 0.52332900 0.81321500 0.75000000 1 S S13 1 0.52332900 0.68678500 0.25000000 1 S S14 1 0.47667100 0.31321500 0.75000000 1 S S15 1 0.47667100 0.18678500 0.25000000 1 O O16 1 0.28502800 0.43348600 0.02886500 1 O O17 1 0.28502800 0.06651400 0.97113500 1 O O18 1 0.71497200 0.93348600 0.47113500 1 O O19 1 0.71497200 0.56651400 0.52886500 1 O O20 1 0.71497200 0.56651400 0.97113500 1 O O21 1 0.71497200 0.93348600 0.02886500 1 O O22 1 0.28502800 0.06651400 0.52886500 1 O O23 1 0.28502800 0.43348600 0.47113500 1 O O24 1 0.03933400 0.73778000 0.12268400 1 O O25 1 0.03933400 0.73778000 0.37731600 1 O O26 1 0.96066600 0.23778000 0.37731600 1 O O27 1 0.96066600 0.26222000 0.62268400 1 O O28 1 0.96066600 0.26222000 0.87731600 1 O O29 1 0.96066600 0.23778000 0.12268400 1 O O30 1 0.03933400 0.76222000 0.62268400 1 O O31 1 0.03933400 0.76222000 0.87731600 1 " 11091,mp-11091,False,0.0,-0.895288776666667,2002,"# generated using pymatgen data_NdMgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57686872 _cell_length_b 7.57686872 _cell_length_c 4.14470800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000628 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMgPt _chemical_formula_sum 'Nd3 Mg3 Pt3' _cell_volume 206.06492180 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.41128400 0.41128400 0.00000000 1 Nd Nd1 1 0.58871600 0.00000000 0.00000000 1 Nd Nd2 1 0.00000000 0.58871600 0.00000000 1 Mg Mg3 1 0.00000000 0.24089900 0.50000000 1 Mg Mg4 1 0.75910100 0.75910100 0.50000000 1 Mg Mg5 1 0.24089900 0.00000000 0.50000000 1 Pt Pt6 1 0.66666700 0.33333300 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 Pt Pt8 1 0.33333300 0.66666700 0.50000000 1 " 17984,mp-17984,False,0.0,-0.3397795498263889,2002,"# generated using pymatgen data_Ag8SnSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94469700 _cell_length_b 8.12718100 _cell_length_c 11.22211700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag8SnSe6 _chemical_formula_sum 'Ag16 Sn2 Se12' _cell_volume 724.58954395 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.62334400 0.50000000 0.53535700 1 Ag Ag1 1 0.69874300 0.50000000 0.96557100 1 Ag Ag2 1 0.30125700 0.00000000 0.46557100 1 Ag Ag3 1 0.83052900 0.77355000 0.13567200 1 Ag Ag4 1 0.47458500 0.80726600 0.26009000 1 Ag Ag5 1 0.52541500 0.69273400 0.76009000 1 Ag Ag6 1 0.83052900 0.22645000 0.13567200 1 Ag Ag7 1 0.16947100 0.27355000 0.63567200 1 Ag Ag8 1 0.16947100 0.72645000 0.63567200 1 Ag Ag9 1 0.52541500 0.30726600 0.76009000 1 Ag Ag10 1 0.88672600 0.21231900 0.86501800 1 Ag Ag11 1 0.11327400 0.28768100 0.36501800 1 Ag Ag12 1 0.11327400 0.71231900 0.36501800 1 Ag Ag13 1 0.88672600 0.78768100 0.86501800 1 Ag Ag14 1 0.47458500 0.19273400 0.26009000 1 Ag Ag15 1 0.37665600 0.00000000 0.03535700 1 Sn Sn16 1 0.24712000 0.50000000 0.01581000 1 Sn Sn17 1 0.75288000 0.00000000 0.51581000 1 Se Se18 1 0.28982900 0.50000000 0.50049200 1 Se Se19 1 0.71017100 0.00000000 0.00049200 1 Se Se20 1 0.80228200 0.50000000 0.74468900 1 Se Se21 1 0.19771800 0.00000000 0.24468900 1 Se Se22 1 0.50595300 0.50000000 0.15214000 1 Se Se23 1 0.49404700 0.00000000 0.65214000 1 Se Se24 1 0.00432400 0.50000000 0.16773300 1 Se Se25 1 0.99567600 0.00000000 0.66773300 1 Se Se26 1 0.24285700 0.23980600 0.88852400 1 Se Se27 1 0.75714300 0.26019400 0.38852400 1 Se Se28 1 0.75714300 0.73980600 0.38852400 1 Se Se29 1 0.24285700 0.76019400 0.88852400 1 " 11110,mp-11110,False,0.00860642900000741,-3.1211689163333327,2002,"# generated using pymatgen data_YbAl3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92428562 _cell_length_b 5.92428562 _cell_length_c 5.92428551 _cell_angle_alpha 103.94222602 _cell_angle_beta 103.94222602 _cell_angle_gamma 103.94221719 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAl3(BO3)4 _chemical_formula_sum 'Yb1 Al3 B4 O12' _cell_volume 185.72582388 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.00000000 0.55692500 0.44307500 1 Al Al2 1 0.44307500 0.00000000 0.55692500 1 Al Al3 1 0.55692500 0.44307500 0.00000000 1 B B4 1 0.50000000 0.94143200 0.05856800 1 B B5 1 0.05856800 0.50000000 0.94143200 1 B B6 1 0.94143200 0.05856800 0.50000000 1 B B7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.35183600 0.64816400 0.50000000 1 O O9 1 0.90925900 0.50000000 0.09074100 1 O O10 1 0.50000000 0.09074100 0.90925900 1 O O11 1 0.09074100 0.90925900 0.50000000 1 O O12 1 0.77389400 0.02890500 0.62319300 1 O O13 1 0.02890500 0.62319300 0.77389400 1 O O14 1 0.62319300 0.77389400 0.02890500 1 O O15 1 0.97109500 0.22610600 0.37680700 1 O O16 1 0.22610600 0.37680700 0.97109500 1 O O17 1 0.37680700 0.97109500 0.22610600 1 O O18 1 0.64816400 0.50000000 0.35183600 1 O O19 1 0.50000000 0.35183600 0.64816400 1 " 636476,mp-636476,False,0.01911084450000189,-1.4697323418333341,2002,"# generated using pymatgen data_SrCu3(RuO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.52819995 _cell_length_b 6.52819995 _cell_length_c 6.52819995 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu3(RuO3)4 _chemical_formula_sum 'Sr1 Cu3 Ru4 O12' _cell_volume 214.16990952 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.00000000 0.50000000 1 Ru Ru4 1 0.50000000 0.50000000 0.50000000 1 Ru Ru5 1 0.50000000 0.00000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.50000000 1 Ru Ru7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.82553000 0.68953300 0.51506300 1 O O9 1 0.48493700 0.17447000 0.31046700 1 O O10 1 0.82553000 0.31046700 0.13599700 1 O O11 1 0.17447000 0.31046700 0.48493700 1 O O12 1 0.68953300 0.51506300 0.82553000 1 O O13 1 0.51506300 0.82553000 0.68953300 1 O O14 1 0.13599700 0.82553000 0.31046700 1 O O15 1 0.31046700 0.48493700 0.17447000 1 O O16 1 0.68953300 0.86400300 0.17447000 1 O O17 1 0.17447000 0.68953300 0.86400300 1 O O18 1 0.86400300 0.17447000 0.68953300 1 O O19 1 0.31046700 0.13599700 0.82553000 1 " 558207,mp-558207,False,0.0,-3.4920384074999995,2002,"# generated using pymatgen data_Eu5Si3O12F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.70390950 _cell_length_b 9.70390950 _cell_length_c 7.10643700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999660 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu5Si3O12F _chemical_formula_sum 'Eu10 Si6 O24 F2' _cell_volume 579.53014616 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25359000 0.24945000 0.75000000 1 Eu Eu1 1 0.75055000 0.00414000 0.75000000 1 Eu Eu2 1 0.66666700 0.33333300 0.50021600 1 Eu Eu3 1 0.33333300 0.66666700 0.00021600 1 Eu Eu4 1 0.99586000 0.74641000 0.75000000 1 Eu Eu5 1 0.66666700 0.33333300 0.99978400 1 Eu Eu6 1 0.74641000 0.75055000 0.25000000 1 Eu Eu7 1 0.00414000 0.25359000 0.25000000 1 Eu Eu8 1 0.33333300 0.66666700 0.49978400 1 Eu Eu9 1 0.24945000 0.99586000 0.25000000 1 Si Si10 1 0.63187600 0.02819400 0.25000000 1 Si Si11 1 0.60368300 0.63187600 0.75000000 1 Si Si12 1 0.97180600 0.60368300 0.25000000 1 Si Si13 1 0.02819400 0.39631700 0.75000000 1 Si Si14 1 0.39631700 0.36812400 0.25000000 1 Si Si15 1 0.36812400 0.97180600 0.75000000 1 O O16 1 0.12577900 0.59335200 0.75000000 1 O O17 1 0.24992400 0.90981300 0.56537300 1 O O18 1 0.32209500 0.48672000 0.25000000 1 O O19 1 0.75007600 0.09018700 0.06537300 1 O O20 1 0.65988900 0.75007600 0.93462700 1 O O21 1 0.40664800 0.53242800 0.75000000 1 O O22 1 0.09018700 0.34011100 0.56537300 1 O O23 1 0.53242800 0.12577900 0.25000000 1 O O24 1 0.90981300 0.65988900 0.43462700 1 O O25 1 0.59335200 0.46757200 0.25000000 1 O O26 1 0.48672000 0.16462500 0.75000000 1 O O27 1 0.34011100 0.24992400 0.43462700 1 O O28 1 0.46757200 0.87422100 0.75000000 1 O O29 1 0.16462500 0.67790500 0.25000000 1 O O30 1 0.83537500 0.32209500 0.75000000 1 O O31 1 0.24992400 0.90981300 0.93462700 1 O O32 1 0.09018700 0.34011100 0.93462700 1 O O33 1 0.75007600 0.09018700 0.43462700 1 O O34 1 0.67790500 0.51328000 0.75000000 1 O O35 1 0.65988900 0.75007600 0.56537300 1 O O36 1 0.87422100 0.40664800 0.25000000 1 O O37 1 0.34011100 0.24992400 0.06537300 1 O O38 1 0.51328000 0.83537500 0.25000000 1 O O39 1 0.90981300 0.65988900 0.06537300 1 F F40 1 0.00000000 0.00000000 0.25000000 1 F F41 1 0.00000000 0.00000000 0.75000000 1 " 635020,mp-635020,False,0.013020182236841649,-1.640878906978222,2002,"# generated using pymatgen data_Cs6Bi4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35205500 _cell_length_b 10.19762290 _cell_length_c 12.48819025 _cell_angle_alpha 104.04299906 _cell_angle_beta 93.68973485 _cell_angle_gamma 92.24210102 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs6Bi4O9 _chemical_formula_sum 'Cs12 Bi8 O18' _cell_volume 1028.05906115 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.85263800 0.85121400 0.55323000 1 Cs Cs1 1 0.14736200 0.14878600 0.44677000 1 Cs Cs2 1 0.37767300 0.63626200 0.94284200 1 Cs Cs3 1 0.44087500 0.23733300 0.74090700 1 Cs Cs4 1 0.11771100 0.96093000 0.86320500 1 Cs Cs5 1 0.61914200 0.55051500 0.63868000 1 Cs Cs6 1 0.55912500 0.76266700 0.25909300 1 Cs Cs7 1 0.88228900 0.03907000 0.13679500 1 Cs Cs8 1 0.93474300 0.24935500 0.74977400 1 Cs Cs9 1 0.62232700 0.36373800 0.05715800 1 Cs Cs10 1 0.06525700 0.75064500 0.25022600 1 Cs Cs11 1 0.38085800 0.44948500 0.36132000 1 Bi Bi12 1 0.11396100 0.54398400 0.62956100 1 Bi Bi13 1 0.38560600 0.06818800 0.14777900 1 Bi Bi14 1 0.66425800 0.16445500 0.41260000 1 Bi Bi15 1 0.14017100 0.35628700 0.07185100 1 Bi Bi16 1 0.88603900 0.45601600 0.37043900 1 Bi Bi17 1 0.85982900 0.64371300 0.92814900 1 Bi Bi18 1 0.33574200 0.83554500 0.58740000 1 Bi Bi19 1 0.61439400 0.93181200 0.85222100 1 O O20 1 0.74394500 0.72272500 0.06864800 1 O O21 1 0.23145900 0.89931300 0.10331300 1 O O22 1 0.18696200 0.99258800 0.63078800 1 O O23 1 0.89660600 0.37865300 0.51441900 1 O O24 1 0.10339400 0.62134700 0.48558100 1 O O25 1 0.29123900 0.52500500 0.14399000 1 O O26 1 0.25605500 0.27727500 0.93135200 1 O O27 1 0.29166300 0.72724200 0.70870400 1 O O28 1 0.70833700 0.27275800 0.29129600 1 O O29 1 0.79079700 0.78079600 0.82312200 1 O O30 1 0.43963000 0.06379400 0.31638900 1 O O31 1 0.81303800 0.00741200 0.36921200 1 O O32 1 0.70876100 0.47499500 0.85601000 1 O O33 1 0.20920300 0.21920400 0.17687800 1 O O34 1 0.76854100 0.10068700 0.89668700 1 O O35 1 0.28826800 0.40545400 0.59998800 1 O O36 1 0.56037000 0.93620600 0.68361100 1 O O37 1 0.71173200 0.59454600 0.40001200 1 " 634984,mp-634984,False,0.0,-0.4326546019354845,2002,"# generated using pymatgen data_Mg5(Si8Pd5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95330262 _cell_length_b 8.95330262 _cell_length_c 8.95330262 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg5(Si8Pd5)2 _chemical_formula_sum 'Mg5 Si16 Pd10' _cell_volume 507.49853664 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.20284400 0.59905200 0.59905200 1 Mg Mg1 1 0.59905200 0.59905200 0.20284400 1 Mg Mg2 1 0.59905200 0.59905200 0.59905200 1 Mg Mg3 1 0.59905200 0.20284400 0.59905200 1 Mg Mg4 1 0.25000000 0.25000000 0.25000000 1 Si Si5 1 0.20465700 0.66314700 0.20465700 1 Si Si6 1 0.92753900 0.66314700 0.20465700 1 Si Si7 1 0.20465700 0.20465700 0.66314700 1 Si Si8 1 0.66314700 0.20465700 0.20465700 1 Si Si9 1 0.92753900 0.20465700 0.66314700 1 Si Si10 1 0.20465700 0.66314700 0.92753900 1 Si Si11 1 0.92753900 0.20465700 0.20465700 1 Si Si12 1 0.66314700 0.92753900 0.20465700 1 Si Si13 1 0.20465700 0.92753900 0.20465700 1 Si Si14 1 0.20465700 0.92753900 0.66314700 1 Si Si15 1 0.53244800 0.82251700 0.82251700 1 Si Si16 1 0.82251700 0.82251700 0.82251700 1 Si Si17 1 0.66314700 0.20465700 0.92753900 1 Si Si18 1 0.82251700 0.82251700 0.53244800 1 Si Si19 1 0.82251700 0.53244800 0.82251700 1 Si Si20 1 0.20465700 0.20465700 0.92753900 1 Pd Pd21 1 0.98698000 0.98698000 0.51302000 1 Pd Pd22 1 0.51302000 0.98698000 0.51302000 1 Pd Pd23 1 0.98698000 0.51302000 0.98698000 1 Pd Pd24 1 0.37861700 0.37861700 0.86414900 1 Pd Pd25 1 0.37861700 0.37861700 0.37861700 1 Pd Pd26 1 0.86414900 0.37861700 0.37861700 1 Pd Pd27 1 0.98698000 0.51302000 0.51302000 1 Pd Pd28 1 0.51302000 0.51302000 0.98698000 1 Pd Pd29 1 0.37861700 0.86414900 0.37861700 1 Pd Pd30 1 0.51302000 0.98698000 0.98698000 1 " 632693,mp-632693,False,0.0,-0.5292030750000006,2002,"# generated using pymatgen data_Zr5(In2Rh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.41655100 _cell_length_b 7.68778700 _cell_length_c 17.62360000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5(In2Rh)2 _chemical_formula_sum 'Zr10 In8 Rh4' _cell_volume 462.89647889 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.13598300 0.92001500 1 Zr Zr1 1 0.00000000 0.75797100 0.77874700 1 Zr Zr2 1 0.00000000 0.63598300 0.57998500 1 Zr Zr3 1 0.00000000 0.25797100 0.72125300 1 Zr Zr4 1 0.00000000 0.36401700 0.42001500 1 Zr Zr5 1 0.00000000 0.24202900 0.22125300 1 Zr Zr6 1 0.00000000 0.00000000 0.50000000 1 Zr Zr7 1 0.00000000 0.74202900 0.27874700 1 Zr Zr8 1 0.00000000 0.50000000 0.00000000 1 Zr Zr9 1 0.00000000 0.86401700 0.07998500 1 In In10 1 0.50000000 0.79953700 0.93200400 1 In In11 1 0.50000000 0.56361700 0.14999200 1 In In12 1 0.50000000 0.43638300 0.85000800 1 In In13 1 0.50000000 0.06361700 0.35000800 1 In In14 1 0.50000000 0.29953700 0.56799600 1 In In15 1 0.50000000 0.93638300 0.64999200 1 In In16 1 0.50000000 0.70046300 0.43200400 1 In In17 1 0.50000000 0.20046300 0.06799600 1 Rh Rh18 1 0.50000000 0.54825100 0.69320900 1 Rh Rh19 1 0.50000000 0.45174900 0.30679100 1 Rh Rh20 1 0.50000000 0.04825100 0.80679100 1 Rh Rh21 1 0.50000000 0.95174900 0.19320900 1 " 30889,mp-30889,False,0.032997992613635674,-2.595577730454544,2002,"# generated using pymatgen data_Ho2Ru2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22202097 _cell_length_b 7.22202097 _cell_length_c 7.22202097 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Ru2O7 _chemical_formula_sum 'Ho4 Ru4 O14' _cell_volume 266.35523510 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.62500000 0.62500000 0.12500000 1 Ho Ho1 1 0.62500000 0.12500000 0.62500000 1 Ho Ho2 1 0.12500000 0.62500000 0.62500000 1 Ho Ho3 1 0.62500000 0.62500000 0.62500000 1 Ru Ru4 1 0.12500000 0.12500000 0.62500000 1 Ru Ru5 1 0.12500000 0.62500000 0.12500000 1 Ru Ru6 1 0.62500000 0.12500000 0.12500000 1 Ru Ru7 1 0.12500000 0.12500000 0.12500000 1 O O8 1 0.46339300 0.03660700 0.46339300 1 O O9 1 0.21339300 0.78660700 0.78660700 1 O O10 1 0.78660700 0.21339300 0.21339300 1 O O11 1 0.21339300 0.78660700 0.21339300 1 O O12 1 0.78660700 0.78660700 0.21339300 1 O O13 1 0.21339300 0.21339300 0.78660700 1 O O14 1 0.46339300 0.46339300 0.03660700 1 O O15 1 0.03660700 0.46339300 0.46339300 1 O O16 1 0.46339300 0.03660700 0.03660700 1 O O17 1 0.03660700 0.03660700 0.46339300 1 O O18 1 0.78660700 0.21339300 0.78660700 1 O O19 1 0.03660700 0.46339300 0.03660700 1 O O20 1 0.50000000 0.50000000 0.50000000 1 O O21 1 0.75000000 0.75000000 0.75000000 1 " 30890,mp-30890,False,0.0,-1.189662532145834,2002,"# generated using pymatgen data_Hg3SO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17633352 _cell_length_b 7.17633352 _cell_length_c 10.56830200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999561 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3SO6 _chemical_formula_sum 'Hg9 S3 O18' _cell_volume 471.34737765 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.49834800 0.18910500 0.67398600 1 Hg Hg1 1 0.69075700 0.50165200 0.34065200 1 Hg Hg2 1 0.81089500 0.30924300 0.00731900 1 Hg Hg3 1 0.29955200 0.29574200 0.99878700 1 Hg Hg4 1 0.99619000 0.70044800 0.66545300 1 Hg Hg5 1 0.70425800 0.00381000 0.33212000 1 Hg Hg6 1 0.49568600 0.68774000 0.64891100 1 Hg Hg7 1 0.19205400 0.50431400 0.31557700 1 Hg Hg8 1 0.31226000 0.80794600 0.98224400 1 S S9 1 0.77788500 0.76459200 0.99141600 1 S S10 1 0.98670700 0.22211500 0.65808200 1 S S11 1 0.23540800 0.01329300 0.32474900 1 O O12 1 0.12541400 0.40184300 0.56861800 1 O O13 1 0.27643000 0.87458600 0.23528500 1 O O14 1 0.59815700 0.72357000 0.90195100 1 O O15 1 0.80325300 0.05142500 0.58339900 1 O O16 1 0.24817200 0.19674700 0.25006500 1 O O17 1 0.94857500 0.75182800 0.91673200 1 O O18 1 0.32654200 0.85051900 0.71046900 1 O O19 1 0.52397700 0.67345800 0.37713600 1 O O20 1 0.14948100 0.47602300 0.04380300 1 O O21 1 0.89918000 0.30806500 0.75723900 1 O O22 1 0.40888500 0.10082000 0.42390600 1 O O23 1 0.69193500 0.59111500 0.09057300 1 O O24 1 0.48076400 0.14884200 0.94708600 1 O O25 1 0.85115800 0.33192200 0.28042000 1 O O26 1 0.66807800 0.51923600 0.61375300 1 O O27 1 0.86421000 0.97768300 0.05392300 1 O O28 1 0.02231700 0.88652700 0.38725600 1 O O29 1 0.11347300 0.13579000 0.72059000 1 " 631961,mp-631961,False,0.0,-0.7295363997222226,2002,"# generated using pymatgen data_La5In3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.80468810 _cell_length_b 9.80468810 _cell_length_c 6.97329000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000068 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5In3Br _chemical_formula_sum 'La10 In6 Br2' _cell_volume 580.54504270 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.73419200 0.73419200 0.25000000 1 La La1 1 0.00000000 0.73419200 0.75000000 1 La La2 1 0.73419200 0.00000000 0.75000000 1 La La3 1 0.33333300 0.66666700 0.50000000 1 La La4 1 0.26580800 0.26580800 0.75000000 1 La La5 1 0.00000000 0.26580800 0.25000000 1 La La6 1 0.66666700 0.33333300 0.50000000 1 La La7 1 0.26580800 0.00000000 0.25000000 1 La La8 1 0.33333300 0.66666700 0.00000000 1 La La9 1 0.66666700 0.33333300 0.00000000 1 In In10 1 0.39170800 0.00000000 0.75000000 1 In In11 1 0.00000000 0.60829200 0.25000000 1 In In12 1 0.60829200 0.00000000 0.25000000 1 In In13 1 0.00000000 0.39170800 0.75000000 1 In In14 1 0.39170800 0.39170800 0.25000000 1 In In15 1 0.60829200 0.60829200 0.75000000 1 Br Br16 1 0.00000000 0.00000000 0.50000000 1 Br Br17 1 0.00000000 0.00000000 0.00000000 1 " 631631,mp-631631,False,0.0030760341225892773,-2.016048719602123,2002,"# generated using pymatgen data_Mn5V2Pb3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84865988 _cell_length_b 5.84865988 _cell_length_c 11.44968500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999865 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn5V2Pb3O16 _chemical_formula_sum 'Mn5 V2 Pb3 O16' _cell_volume 339.18521176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.50000000 1 Mn Mn1 1 0.00000000 0.00000000 0.31021500 1 Mn Mn2 1 0.00000000 0.00000000 0.68978500 1 Mn Mn3 1 0.50000000 0.50000000 0.50000000 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 V V5 1 0.33333300 0.66666700 0.85938800 1 V V6 1 0.66666700 0.33333300 0.14061200 1 Pb Pb7 1 0.33333300 0.66666700 0.23525600 1 Pb Pb8 1 0.66666700 0.33333300 0.76474400 1 Pb Pb9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.17790300 0.35580600 0.40574900 1 O O11 1 0.66666700 0.33333300 0.99305500 1 O O12 1 0.16549800 0.83450200 0.81516400 1 O O13 1 0.35580600 0.17790300 0.59425100 1 O O14 1 0.33333300 0.66666700 0.58482800 1 O O15 1 0.16549800 0.33099500 0.81516400 1 O O16 1 0.82209700 0.64419400 0.59425100 1 O O17 1 0.64419400 0.82209700 0.40574900 1 O O18 1 0.82209700 0.17790300 0.59425100 1 O O19 1 0.33333300 0.66666700 0.00694500 1 O O20 1 0.33099500 0.16549800 0.18483600 1 O O21 1 0.17790300 0.82209700 0.40574900 1 O O22 1 0.83450200 0.16549800 0.18483600 1 O O23 1 0.83450200 0.66900500 0.18483600 1 O O24 1 0.66900500 0.83450200 0.81516400 1 O O25 1 0.66666700 0.33333300 0.41517200 1 " 636598,mp-636598,False,0.001968422261903413,-1.7433023221428574,2002,"# generated using pymatgen data_Rb2ZnBr4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.92611200 _cell_length_b 7.78698000 _cell_length_c 15.72843658 _cell_angle_alpha 60.57985059 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2ZnBr4 _chemical_formula_sum 'Rb8 Zn4 Br16' _cell_volume 1058.94265688 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.62283300 0.34114800 0.39685600 1 Rb Rb1 1 0.01459000 0.91832400 0.32784100 1 Rb Rb2 1 0.51459000 0.08167600 0.17215900 1 Rb Rb3 1 0.48541000 0.91832400 0.82784100 1 Rb Rb4 1 0.87716700 0.34114800 0.89685600 1 Rb Rb5 1 0.98541000 0.08167600 0.67215900 1 Rb Rb6 1 0.12283300 0.65885200 0.10314400 1 Rb Rb7 1 0.37716700 0.65885200 0.60314400 1 Zn Zn8 1 0.72617100 0.67405600 0.07673600 1 Zn Zn9 1 0.27382900 0.32594400 0.92326400 1 Zn Zn10 1 0.77382900 0.67405600 0.57673600 1 Zn Zn11 1 0.22617100 0.32594400 0.42326400 1 Br Br12 1 0.01741000 0.67481500 0.58384900 1 Br Br13 1 0.51741000 0.32518500 0.91615100 1 Br Br14 1 0.67971700 0.78699400 0.41407900 1 Br Br15 1 0.17971700 0.21300600 0.08592100 1 Br Br16 1 0.67787700 0.88676500 0.63484500 1 Br Br17 1 0.82212300 0.88676500 0.13484500 1 Br Br18 1 0.98259000 0.32518500 0.41615100 1 Br Br19 1 0.48259000 0.67481500 0.08384900 1 Br Br20 1 0.32212300 0.11323500 0.36515500 1 Br Br21 1 0.82028300 0.78699400 0.91407900 1 Br Br22 1 0.80453600 0.33861200 0.18269600 1 Br Br23 1 0.17787700 0.11323500 0.86515500 1 Br Br24 1 0.30453600 0.66138800 0.31730400 1 Br Br25 1 0.32028300 0.21300600 0.58592100 1 Br Br26 1 0.19546400 0.66138800 0.81730400 1 Br Br27 1 0.69546400 0.33861200 0.68269600 1 " 11018,mp-11018,False,0.08735549922727337,-0.8376802398484852,2002,"# generated using pymatgen data_TlCd(NO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49494314 _cell_length_b 5.49494314 _cell_length_c 5.49494336 _cell_angle_alpha 90.61278911 _cell_angle_beta 90.61278911 _cell_angle_gamma 90.61278798 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlCd(NO2)3 _chemical_formula_sum 'Tl1 Cd1 N3 O6' _cell_volume 165.88784593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.38455400 0.38455400 0.38455400 1 Cd Cd1 1 0.89830600 0.89830600 0.89830600 1 N N2 1 0.44244600 0.88662800 0.83858800 1 N N3 1 0.88662800 0.83858800 0.44244600 1 N N4 1 0.83858800 0.44244600 0.88662800 1 O O5 1 0.68816200 0.83713400 0.32596600 1 O O6 1 0.32596600 0.68816200 0.83713400 1 O O7 1 0.84942400 0.31574400 0.07771500 1 O O8 1 0.07771500 0.84942400 0.31574400 1 O O9 1 0.31574400 0.07771500 0.84942400 1 O O10 1 0.83713400 0.32596600 0.68816200 1 " 17892,mp-17892,False,0.0,-1.3662283433333329,2002,"# generated using pymatgen data_Ca2VN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94241107 _cell_length_b 5.94241107 _cell_length_c 11.64721720 _cell_angle_alpha 89.01747794 _cell_angle_beta 89.01747794 _cell_angle_gamma 123.35619316 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2VN3 _chemical_formula_sum 'Ca8 V4 N12' _cell_volume 343.31264800 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.61404100 0.83908600 0.07723600 1 Ca Ca1 1 0.45973900 0.05392500 0.35302600 1 Ca Ca2 1 0.05392500 0.45973900 0.85302600 1 Ca Ca3 1 0.54026100 0.94607500 0.64697400 1 Ca Ca4 1 0.38595900 0.16091400 0.92276400 1 Ca Ca5 1 0.83908600 0.61404100 0.57723600 1 Ca Ca6 1 0.16091400 0.38595900 0.42276400 1 Ca Ca7 1 0.94607500 0.54026100 0.14697400 1 V V8 1 0.76668400 0.76651600 0.83766700 1 V V9 1 0.23348400 0.23331600 0.66233300 1 V V10 1 0.23331600 0.23348400 0.16233300 1 V V11 1 0.76651600 0.76668400 0.33766700 1 N N12 1 0.08830600 0.91169400 0.75000000 1 N N13 1 0.91169400 0.08830600 0.25000000 1 N N14 1 0.50568100 0.49431900 0.75000000 1 N N15 1 0.49431900 0.50568100 0.25000000 1 N N16 1 0.33930700 0.01270700 0.12837100 1 N N17 1 0.98729300 0.66069300 0.37162900 1 N N18 1 0.66069300 0.98729300 0.87162900 1 N N19 1 0.01270700 0.33930700 0.62837100 1 N N20 1 0.80758200 0.62212500 0.96235200 1 N N21 1 0.62212500 0.80758200 0.46235200 1 N N22 1 0.19241800 0.37787500 0.03764800 1 N N23 1 0.37787500 0.19241800 0.53764800 1 " 554787,mp-554787,False,0.0,-1.6369219149999996,2002,"# generated using pymatgen data_RbMoIO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49920700 _cell_length_b 7.84686300 _cell_length_c 10.46506200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbMoIO6 _chemical_formula_sum 'Rb4 Mo4 I4 O24' _cell_volume 615.81918900 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.86298500 0.01847900 0.61844200 1 Rb Rb1 1 0.36298500 0.98152100 0.38155800 1 Rb Rb2 1 0.86298500 0.51847900 0.88155800 1 Rb Rb3 1 0.36298500 0.48152100 0.11844200 1 Mo Mo4 1 0.09454500 0.50784800 0.52870600 1 Mo Mo5 1 0.59454500 0.49215200 0.47129400 1 Mo Mo6 1 0.09454500 0.00784800 0.97129400 1 Mo Mo7 1 0.59454500 0.99215200 0.02870600 1 I I8 1 0.43088700 0.27855500 0.74091200 1 I I9 1 0.93088700 0.22144500 0.24091200 1 I I10 1 0.93088700 0.72144500 0.25908800 1 I I11 1 0.43088700 0.77855500 0.75908800 1 O O12 1 0.04761100 0.27882400 0.38980800 1 O O13 1 0.63363900 0.36291900 0.65949000 1 O O14 1 0.04761100 0.77882400 0.11019200 1 O O15 1 0.53190900 0.13163300 0.15133400 1 O O16 1 0.13363900 0.13708100 0.15949000 1 O O17 1 0.03190900 0.86836700 0.84866600 1 O O18 1 0.13020300 0.70151900 0.60906000 1 O O19 1 0.33853900 0.43774600 0.51936500 1 O O20 1 0.54761100 0.72117600 0.61019200 1 O O21 1 0.63363900 0.86291900 0.84051000 1 O O22 1 0.63020300 0.79848100 0.10906000 1 O O23 1 0.03190900 0.36836700 0.65133400 1 O O24 1 0.53190900 0.63163300 0.34866600 1 O O25 1 0.42227200 0.57187400 0.84287500 1 O O26 1 0.42227200 0.07187400 0.65712500 1 O O27 1 0.83853900 0.56225400 0.48063500 1 O O28 1 0.92227200 0.42812600 0.15712500 1 O O29 1 0.33853900 0.93774600 0.98063500 1 O O30 1 0.54761100 0.22117600 0.88980800 1 O O31 1 0.92227200 0.92812600 0.34287500 1 O O32 1 0.13363900 0.63708100 0.34051000 1 O O33 1 0.13020300 0.20151900 0.89094000 1 O O34 1 0.83853900 0.06225400 0.01936500 1 O O35 1 0.63020300 0.29848100 0.39094000 1 " 24712,mp-24712,False,0.0025208526136264453,-1.5990592003030288,2002,"# generated using pymatgen data_PH5NO3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54341200 _cell_length_b 7.55254845 _cell_length_c 7.92849094 _cell_angle_alpha 83.25173987 _cell_angle_beta 83.93985271 _cell_angle_gamma 70.05154434 _symmetry_Int_Tables_number 1 _chemical_formula_structural PH5NO3F _chemical_formula_sum 'P4 H20 N4 O12 F4' _cell_volume 420.61940038 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.73852300 0.73878700 0.59800800 1 P P1 1 0.26147700 0.26121300 0.40199200 1 P P2 1 0.71565900 0.23465700 0.95029100 1 P P3 1 0.28434100 0.76534300 0.04970900 1 H H4 1 0.19597500 0.75275700 0.72789000 1 H H5 1 0.80402500 0.24724300 0.27211000 1 H H6 1 0.12710000 0.76824400 0.52819100 1 H H7 1 0.87290000 0.23175600 0.47180900 1 H H8 1 0.19922800 0.94100400 0.58557100 1 H H9 1 0.80077200 0.05899600 0.41442900 1 H H10 1 0.35877600 0.72158100 0.56053200 1 H H11 1 0.64122400 0.27841900 0.43946800 1 H H12 1 0.77248900 0.59487300 0.09701100 1 H H13 1 0.22751100 0.40512700 0.90298900 1 H H14 1 0.94097000 0.69797200 0.04736500 1 H H15 1 0.05903000 0.30202800 0.95263500 1 H H16 1 0.71071300 0.83579800 0.06554500 1 H H17 1 0.28928700 0.16420200 0.93445500 1 H H18 1 0.81996600 0.72417400 0.24012500 1 H H19 1 0.18003400 0.27582600 0.75987500 1 H H20 1 0.51805100 0.89194300 0.79040900 1 H H21 1 0.48194900 0.10805700 0.20959100 1 H H22 1 0.62032600 0.45730900 0.72550100 1 H H23 1 0.37967400 0.54269100 0.27449900 1 N N24 1 0.19033500 0.28831200 0.88787900 1 N N25 1 0.80966500 0.71168800 0.11212100 1 N N26 1 0.77993200 0.20432500 0.40045600 1 N N27 1 0.22006800 0.79567500 0.59954400 1 O O28 1 0.58076100 0.36455000 0.81501500 1 O O29 1 0.18413300 0.66723200 0.95665900 1 O O30 1 0.60515400 0.91570200 0.68730300 1 O O31 1 0.39484600 0.08429800 0.31269700 1 O O32 1 0.64223200 0.59761600 0.57615100 1 O O33 1 0.35776800 0.40238400 0.42384900 1 O O34 1 0.84757500 0.80311200 0.44673900 1 O O35 1 0.15242500 0.19688800 0.55326100 1 O O36 1 0.81586700 0.33276800 0.04334100 1 O O37 1 0.38520800 0.88560000 0.94375000 1 O O38 1 0.41923900 0.63545000 0.18498500 1 O O39 1 0.61479200 0.11440000 0.05625000 1 F F40 1 0.89175500 0.63397500 0.73596800 1 F F41 1 0.12070200 0.90700900 0.16373300 1 F F42 1 0.87929800 0.09299100 0.83626700 1 F F43 1 0.10824500 0.36602500 0.26403200 1 " 558426,mp-558426,False,0.0,-1.1015621557758624,2002,"# generated using pymatgen data_CsSiBiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12732900 _cell_length_b 9.49751900 _cell_length_c 13.10579329 _cell_angle_alpha 71.91188472 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSiBiS4 _chemical_formula_sum 'Cs4 Si4 Bi4 S16' _cell_volume 843.31346391 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.26067900 0.42674900 0.39521500 1 Cs Cs1 1 0.76067900 0.57325100 0.10478500 1 Cs Cs2 1 0.73932100 0.57325100 0.60478500 1 Cs Cs3 1 0.23932100 0.42674900 0.89521500 1 Si Si4 1 0.76470500 0.17599100 0.34662100 1 Si Si5 1 0.26470500 0.82400900 0.15337900 1 Si Si6 1 0.23529500 0.82400900 0.65337900 1 Si Si7 1 0.73529500 0.17599100 0.84662100 1 Bi Bi8 1 0.15270900 0.94572000 0.37066200 1 Bi Bi9 1 0.65270900 0.05428000 0.12933800 1 Bi Bi10 1 0.84729100 0.05428000 0.62933800 1 Bi Bi11 1 0.34729100 0.94572000 0.87066200 1 S S12 1 0.99103700 0.20912600 0.75739600 1 S S13 1 0.79402600 0.94354500 0.44163700 1 S S14 1 0.51000600 0.21380900 0.73578100 1 S S15 1 0.70597400 0.94354500 0.94163700 1 S S16 1 0.76869300 0.30619400 0.45229500 1 S S17 1 0.00896300 0.79087400 0.24260400 1 S S18 1 0.26869300 0.69380600 0.04770500 1 S S19 1 0.20597400 0.05645500 0.55836300 1 S S20 1 0.73130700 0.30619400 0.95229500 1 S S21 1 0.48999400 0.78619100 0.26421900 1 S S22 1 0.01000600 0.78619100 0.76421900 1 S S23 1 0.23130700 0.69380600 0.54770500 1 S S24 1 0.50896300 0.20912600 0.25739600 1 S S25 1 0.98999400 0.21380900 0.23578100 1 S S26 1 0.49103700 0.79087400 0.74260400 1 S S27 1 0.29402600 0.05645500 0.05836300 1 " 24706,mp-24706,False,0.005755568412689094,-1.9911507988888881,2002,"# generated using pymatgen data_Co3AgP3(HO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.60921582 _cell_length_b 8.60921582 _cell_length_c 6.59595288 _cell_angle_alpha 73.19191948 _cell_angle_beta 73.19191948 _cell_angle_gamma 90.68380168 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co3AgP3(HO6)2 _chemical_formula_sum 'Co6 Ag2 P6 H4 O24' _cell_volume 445.56156332 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.77853900 0.22146100 0.75000000 1 Co Co1 1 0.54890300 0.87161600 0.38018700 1 Co Co2 1 0.87161600 0.54890300 0.88018700 1 Co Co3 1 0.45109700 0.12838400 0.61981300 1 Co Co4 1 0.12838400 0.45109700 0.11981300 1 Co Co5 1 0.22146100 0.77853900 0.25000000 1 Ag Ag6 1 0.45968400 0.54031600 0.75000000 1 Ag Ag7 1 0.54031600 0.45968400 0.25000000 1 P P8 1 0.18094500 0.81905500 0.75000000 1 P P9 1 0.81905500 0.18094500 0.25000000 1 P P10 1 0.16559000 0.39316800 0.61066300 1 P P11 1 0.60683200 0.83441000 0.88933700 1 P P12 1 0.83441000 0.60683200 0.38933700 1 P P13 1 0.39316800 0.16559000 0.11066300 1 H H14 1 0.11064000 0.12431100 0.68829200 1 H H15 1 0.87568900 0.88936000 0.81170800 1 H H16 1 0.88936000 0.87568900 0.31170800 1 H H17 1 0.12431100 0.11064000 0.18829200 1 O O18 1 0.53553900 0.89974100 0.69629200 1 O O19 1 0.76731600 0.95214100 0.84462500 1 O O20 1 0.95214100 0.76731600 0.34462500 1 O O21 1 0.23268400 0.04785900 0.15537500 1 O O22 1 0.33733800 0.33900400 0.60429800 1 O O23 1 0.66099600 0.66266200 0.89570200 1 O O24 1 0.66266200 0.66099600 0.39570200 1 O O25 1 0.33900400 0.33733800 0.10429800 1 O O26 1 0.10025900 0.46446100 0.80370800 1 O O27 1 0.04785900 0.23268400 0.65537500 1 O O28 1 0.78601400 0.99824500 0.27095200 1 O O29 1 0.00175500 0.21398600 0.22904800 1 O O30 1 0.21398600 0.00175500 0.72904800 1 O O31 1 0.99824500 0.78601400 0.77095200 1 O O32 1 0.71027300 0.22025000 0.46179800 1 O O33 1 0.77975000 0.28972700 0.03820200 1 O O34 1 0.28972700 0.77975000 0.53820200 1 O O35 1 0.89974100 0.53553900 0.19629200 1 O O36 1 0.48349800 0.82995800 0.11393300 1 O O37 1 0.17004200 0.51650200 0.38606700 1 O O38 1 0.51650200 0.17004200 0.88606700 1 O O39 1 0.82995800 0.48349800 0.61393300 1 O O40 1 0.46446100 0.10025900 0.30370800 1 O O41 1 0.22025000 0.71027300 0.96179800 1 " 558629,mp-558629,False,0.0,-3.146198448333333,2002,"# generated using pymatgen data_Ba2ZnSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91701115 _cell_length_b 6.91701115 _cell_length_c 8.55184037 _cell_angle_alpha 77.23533875 _cell_angle_beta 77.23533875 _cell_angle_gamma 103.75588978 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ZnSi2O7 _chemical_formula_sum 'Ba4 Zn2 Si4 O14' _cell_volume 371.10141874 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.26857800 0.18459200 0.52602900 1 Ba Ba1 1 0.18459200 0.26857800 0.02602900 1 Ba Ba2 1 0.81540800 0.73142200 0.97397100 1 Ba Ba3 1 0.73142200 0.81540800 0.47397100 1 Zn Zn4 1 0.74154400 0.25845600 0.75000000 1 Zn Zn5 1 0.25845600 0.74154400 0.25000000 1 Si Si6 1 0.39524900 0.83240400 0.86275200 1 Si Si7 1 0.16759600 0.60475100 0.63724800 1 Si Si8 1 0.60475100 0.16759600 0.13724800 1 Si Si9 1 0.83240400 0.39524900 0.36275200 1 O O10 1 0.32444700 0.61946600 0.45627200 1 O O11 1 0.95694400 0.64309500 0.26524900 1 O O12 1 0.24161300 0.97650500 0.86742800 1 O O13 1 0.02349500 0.75838700 0.63257200 1 O O14 1 0.33367200 0.66632800 0.75000000 1 O O15 1 0.04305600 0.35690500 0.73475100 1 O O16 1 0.66632800 0.33367200 0.25000000 1 O O17 1 0.64309500 0.95694400 0.76524900 1 O O18 1 0.61946600 0.32444700 0.95627200 1 O O19 1 0.75838700 0.02349500 0.13257200 1 O O20 1 0.67555300 0.38053400 0.54372800 1 O O21 1 0.97650500 0.24161300 0.36742800 1 O O22 1 0.35690500 0.04305600 0.23475100 1 O O23 1 0.38053400 0.67555300 0.04372800 1 " 1078085,mp-1078085,False,0.0,-1.7513427579802952,2002,"# generated using pymatgen data_Cs2PdCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58317400 _cell_length_b 7.58317400 _cell_length_c 4.76654200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PdCl4 _chemical_formula_sum 'Cs2 Pd1 Cl4' _cell_volume 274.09774749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.50000000 0.50000000 1 Cs Cs1 1 0.50000000 0.00000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.21809500 0.21809500 0.00000000 1 Cl Cl4 1 0.78190500 0.78190500 0.00000000 1 Cl Cl5 1 0.21809500 0.78190500 0.00000000 1 Cl Cl6 1 0.78190500 0.21809500 0.00000000 1 " 554759,mp-554759,False,0.02859665666666622,-2.240638691041667,2002,"# generated using pymatgen data_SrBNO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91509900 _cell_length_b 6.67153700 _cell_length_c 13.52278045 _cell_angle_alpha 62.15647645 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBNO _chemical_formula_sum 'Sr12 B12 N12 O12' _cell_volume 631.41041856 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.86449600 0.95995500 0.39400200 1 Sr Sr1 1 0.62214200 0.43413000 0.17620600 1 Sr Sr2 1 0.87785800 0.43413000 0.67620600 1 Sr Sr3 1 0.12214200 0.56587000 0.32379400 1 Sr Sr4 1 0.37785800 0.56587000 0.82379400 1 Sr Sr5 1 0.36449600 0.04004500 0.10599800 1 Sr Sr6 1 0.38790400 0.96884400 0.38707400 1 Sr Sr7 1 0.13550400 0.04004500 0.60599800 1 Sr Sr8 1 0.61209600 0.03115600 0.61292600 1 Sr Sr9 1 0.63550400 0.95995500 0.89400200 1 Sr Sr10 1 0.11209600 0.96884400 0.88707400 1 Sr Sr11 1 0.88790400 0.03115600 0.11292600 1 B B12 1 0.72271200 0.39804400 0.89464100 1 B B13 1 0.46792900 0.40219300 0.38782900 1 B B14 1 0.87402100 0.75808500 0.79435600 1 B B15 1 0.77728800 0.39804400 0.39464100 1 B B16 1 0.03207100 0.40219300 0.88782900 1 B B17 1 0.22271200 0.60195600 0.60535900 1 B B18 1 0.96792900 0.59780700 0.11217100 1 B B19 1 0.53207100 0.59780700 0.61217100 1 B B20 1 0.37402100 0.24191500 0.70564400 1 B B21 1 0.27728800 0.60195600 0.10535900 1 B B22 1 0.62597900 0.75808500 0.29435600 1 B B23 1 0.12597900 0.24191500 0.20564400 1 N N24 1 0.62303900 0.27107000 0.39927700 1 N N25 1 0.78952200 0.64409600 0.32614800 1 N N26 1 0.87696100 0.27107000 0.89927700 1 N N27 1 0.03941700 0.64868200 0.81979300 1 N N28 1 0.28952200 0.35590400 0.17385200 1 N N29 1 0.96058300 0.35131800 0.18020700 1 N N30 1 0.37696100 0.72893000 0.60072300 1 N N31 1 0.53941700 0.35131800 0.68020700 1 N N32 1 0.12303900 0.72893000 0.10072300 1 N N33 1 0.46058300 0.64868200 0.31979300 1 N N34 1 0.21047800 0.35590400 0.67385200 1 N N35 1 0.71047800 0.64409600 0.82614800 1 O O36 1 0.91526900 0.26858300 0.46011100 1 O O37 1 0.08473100 0.73141700 0.53988900 1 O O38 1 0.67553100 0.72435900 0.55594300 1 O O39 1 0.17553100 0.27564100 0.94405700 1 O O40 1 0.37258900 0.99876200 0.75990300 1 O O41 1 0.82446900 0.72435900 0.05594300 1 O O42 1 0.41526900 0.73141700 0.03988900 1 O O43 1 0.32446900 0.27564100 0.44405700 1 O O44 1 0.62741100 0.00123800 0.24009700 1 O O45 1 0.12741100 0.99876200 0.25990300 1 O O46 1 0.87258900 0.00123800 0.74009700 1 O O47 1 0.58473100 0.26858300 0.96011100 1 " 30934,mp-30934,False,0.0,-0.49627693589285776,2002,"# generated using pymatgen data_As(S8I)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.15569101 _cell_length_b 15.15569101 _cell_length_c 15.15569002 _cell_angle_alpha 118.77257029 _cell_angle_beta 118.77257029 _cell_angle_gamma 118.77256848 _symmetry_Int_Tables_number 1 _chemical_formula_structural As(S8I)3 _chemical_formula_sum 'As1 S24 I3' _cell_volume 996.36811999 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.76031700 0.76031700 0.76031700 1 S S1 1 0.80549800 0.52263000 0.52263000 1 S S2 1 0.52263000 0.52263000 0.80549800 1 S S3 1 0.52263000 0.80549800 0.52263000 1 S S4 1 0.24314600 0.37179900 0.63243300 1 S S5 1 0.35955000 0.95762900 0.35955000 1 S S6 1 0.35955000 0.35955000 0.95762900 1 S S7 1 0.95762900 0.35955000 0.35955000 1 S S8 1 0.12832500 0.74052200 0.25711700 1 S S9 1 0.25711700 0.12832500 0.74052200 1 S S10 1 0.74052200 0.25711700 0.12832500 1 S S11 1 0.74052200 0.12832500 0.25711700 1 S S12 1 0.25711700 0.74052200 0.12832500 1 S S13 1 0.12832500 0.25711700 0.74052200 1 S S14 1 0.34900900 0.88047100 0.53112300 1 S S15 1 0.53112300 0.34900900 0.88047100 1 S S16 1 0.88047100 0.53112300 0.34900900 1 S S17 1 0.88047100 0.34900900 0.53112300 1 S S18 1 0.53112300 0.88047100 0.34900900 1 S S19 1 0.34900900 0.53112300 0.88047100 1 S S20 1 0.24314600 0.63243300 0.37179900 1 S S21 1 0.37179900 0.24314600 0.63243300 1 S S22 1 0.63243300 0.37179900 0.24314600 1 S S23 1 0.63243300 0.24314600 0.37179900 1 S S24 1 0.37179900 0.63243300 0.24314600 1 I I25 1 0.88688500 0.04135900 0.04135900 1 I I26 1 0.04135900 0.04135900 0.88688500 1 I I27 1 0.04135900 0.88688500 0.04135900 1 " 11977,mp-11977,False,0.0009700664583336405,-0.42353084444444455,2002,"# generated using pymatgen data_LiSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.75353692 _cell_length_b 4.75353692 _cell_length_c 6.13527800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001285 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSnAu _chemical_formula_sum 'Li2 Sn2 Au2' _cell_volume 120.06006245 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 Sn Sn2 1 0.66666700 0.33333300 0.25000000 1 Sn Sn3 1 0.33333300 0.66666700 0.75000000 1 Au Au4 1 0.33333300 0.66666700 0.25000000 1 Au Au5 1 0.66666700 0.33333300 0.75000000 1 " 622848,mp-622848,False,0.0,-0.5119572664062497,2002,"# generated using pymatgen data_Sm2Ga9Ru5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12472456 _cell_length_b 8.12472456 _cell_length_c 8.12472456 _cell_angle_alpha 134.99612975 _cell_angle_beta 134.99612975 _cell_angle_gamma 65.53621304 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Ga9Ru5 _chemical_formula_sum 'Sm2 Ga9 Ru5' _cell_volume 264.21891515 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.50000000 0.50000000 1 Sm Sm1 1 0.50000000 0.00000000 0.50000000 1 Ga Ga2 1 0.44102200 0.85924700 0.00000000 1 Ga Ga3 1 0.14075300 0.14075300 0.58177500 1 Ga Ga4 1 0.85924700 0.44102200 0.00000000 1 Ga Ga5 1 0.85924700 0.85924700 0.41822500 1 Ga Ga6 1 0.55897800 0.14075300 0.00000000 1 Ga Ga7 1 0.14075300 0.55897800 0.00000000 1 Ga Ga8 1 0.55897800 0.55897800 0.41822500 1 Ga Ga9 1 0.00000000 0.00000000 0.00000000 1 Ga Ga10 1 0.44102200 0.44102200 0.58177500 1 Ru Ru11 1 0.17885600 0.17885600 0.00000000 1 Ru Ru12 1 0.82114400 0.82114400 0.00000000 1 Ru Ru13 1 0.25000000 0.75000000 0.50000000 1 Ru Ru14 1 0.75000000 0.25000000 0.50000000 1 Ru Ru15 1 0.50000000 0.50000000 0.00000000 1 " 1189840,mp-1189840,False,0.06246880724999482,-2.824974024666667,2002,"# generated using pymatgen data_SrBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80494300 _cell_length_b 6.84678700 _cell_length_c 7.05723500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBO3 _chemical_formula_sum 'Sr4 B4 O12' _cell_volume 280.49127487 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.15183200 0.33426100 1 Sr Sr1 1 0.25000000 0.34816800 0.83426100 1 Sr Sr2 1 0.75000000 0.84816800 0.66573900 1 Sr Sr3 1 0.75000000 0.65183200 0.16573900 1 B B4 1 0.25000000 0.71397400 0.41264600 1 B B5 1 0.25000000 0.78602600 0.91264600 1 B B6 1 0.75000000 0.28602600 0.58735400 1 B B7 1 0.75000000 0.21397400 0.08735400 1 O O8 1 0.45696300 0.80648600 0.38770100 1 O O9 1 0.04303700 0.69351400 0.88770100 1 O O10 1 0.95696300 0.19351400 0.61229900 1 O O11 1 0.54303700 0.30648600 0.11229900 1 O O12 1 0.54303700 0.19351400 0.61229900 1 O O13 1 0.95696300 0.30648600 0.11229900 1 O O14 1 0.04303700 0.80648600 0.38770100 1 O O15 1 0.45696300 0.69351400 0.88770100 1 O O16 1 0.25000000 0.51996200 0.46523700 1 O O17 1 0.25000000 0.98003800 0.96523700 1 O O18 1 0.75000000 0.48003800 0.53476300 1 O O19 1 0.75000000 0.01996200 0.03476300 1 " 558553,mp-558553,False,0.0,-3.4687427289523804,2002,"# generated using pymatgen data_Sr4Ti5(Si2O11)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61799130 _cell_length_b 7.61799130 _cell_length_c 12.00765735 _cell_angle_alpha 67.41171573 _cell_angle_beta 67.41171573 _cell_angle_gamma 43.79985924 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Ti5(Si2O11)2 _chemical_formula_sum 'Sr4 Ti5 Si4 O22' _cell_volume 439.04774206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.95376500 0.95376500 0.73963800 1 Sr Sr1 1 0.76508000 0.76508000 0.26726500 1 Sr Sr2 1 0.04623500 0.04623500 0.26036200 1 Sr Sr3 1 0.23492000 0.23492000 0.73273500 1 Ti Ti4 1 0.24235600 0.75764400 0.00000000 1 Ti Ti5 1 0.50000000 0.50000000 0.50000000 1 Ti Ti6 1 0.72548000 0.72548000 0.00075600 1 Ti Ti7 1 0.75764400 0.24235600 0.00000000 1 Ti Ti8 1 0.27452000 0.27452000 0.99924400 1 Si Si9 1 0.59430400 0.59430400 0.72938500 1 Si Si10 1 0.15751100 0.15751100 0.45347200 1 Si Si11 1 0.84248900 0.84248900 0.54652800 1 Si Si12 1 0.40569600 0.40569600 0.27061500 1 O O13 1 0.67170100 0.20218400 0.18219900 1 O O14 1 0.86638900 0.34525700 0.41822700 1 O O15 1 0.65474300 0.13361100 0.58177300 1 O O16 1 0.45823800 0.95787100 0.11793300 1 O O17 1 0.90800200 0.90800200 0.00002000 1 O O18 1 0.40484300 0.40484300 0.00097600 1 O O19 1 0.14666600 0.14666600 0.59056200 1 O O20 1 0.85333400 0.85333400 0.40943800 1 O O21 1 0.79781600 0.32829900 0.81780100 1 O O22 1 0.46925500 0.46925500 0.35719800 1 O O23 1 0.32829900 0.79781600 0.81780100 1 O O24 1 0.27866500 0.27866500 0.34478200 1 O O25 1 0.54176200 0.04212900 0.88206700 1 O O26 1 0.59515700 0.59515700 0.99902400 1 O O27 1 0.04212900 0.54176200 0.88206700 1 O O28 1 0.53074500 0.53074500 0.64280200 1 O O29 1 0.09199800 0.09199800 0.99998000 1 O O30 1 0.95787100 0.45823800 0.11793300 1 O O31 1 0.13361100 0.65474300 0.58177300 1 O O32 1 0.72133500 0.72133500 0.65521800 1 O O33 1 0.34525700 0.86638900 0.41822700 1 O O34 1 0.20218400 0.67170100 0.18219900 1 " 1201353,mp-1201353,False,0.012329158446965138,-3.631325641742424,2002,"# generated using pymatgen data_PrYSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.67302400 _cell_length_b 5.44265100 _cell_length_c 13.98106933 _cell_angle_alpha 67.53363041 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrYSi2O7 _chemical_formula_sum 'Pr4 Y4 Si8 O28' _cell_volume 609.87702253 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.80851700 0.47446300 0.77220600 1 Pr Pr1 1 0.30851700 0.52553700 0.72779400 1 Pr Pr2 1 0.19148300 0.52553700 0.22779400 1 Pr Pr3 1 0.69148300 0.47446300 0.27220600 1 Y Y4 1 0.60364100 0.17383100 0.59161300 1 Y Y5 1 0.10364100 0.82616900 0.90838700 1 Y Y6 1 0.39635900 0.82616900 0.40838700 1 Y Y7 1 0.89635900 0.17383100 0.09161300 1 Si Si8 1 0.24699200 0.25668200 0.02090400 1 Si Si9 1 0.74699200 0.74331800 0.47909600 1 Si Si10 1 0.75300800 0.74331800 0.97909600 1 Si Si11 1 0.25300800 0.25668200 0.52090400 1 Si Si12 1 0.50568800 0.03765900 0.17929400 1 Si Si13 1 0.00568800 0.96234100 0.32070600 1 Si Si14 1 0.49431200 0.96234100 0.82070600 1 Si Si15 1 0.99431200 0.03765900 0.67929400 1 O O16 1 0.42187700 0.20759600 0.06865000 1 O O17 1 0.92187700 0.79240400 0.43135000 1 O O18 1 0.57812300 0.79240400 0.93135000 1 O O19 1 0.07812300 0.20759600 0.56865000 1 O O20 1 0.15686700 0.97731100 0.03935000 1 O O21 1 0.65686700 0.02268900 0.46065000 1 O O22 1 0.84313300 0.02268900 0.96065000 1 O O23 1 0.34313300 0.97731100 0.53935000 1 O O24 1 0.13552400 0.41100100 0.07828900 1 O O25 1 0.63552400 0.58899900 0.42171100 1 O O26 1 0.86447600 0.58899900 0.92171100 1 O O27 1 0.36447600 0.41100100 0.57828900 1 O O28 1 0.25048800 0.47256300 0.90281300 1 O O29 1 0.75048800 0.52743700 0.59718700 1 O O30 1 0.74951200 0.52743700 0.09718700 1 O O31 1 0.24951200 0.47256300 0.40281300 1 O O32 1 0.48887500 0.19495800 0.25881500 1 O O33 1 0.98887500 0.80504200 0.24118500 1 O O34 1 0.51112500 0.80504200 0.74118500 1 O O35 1 0.01112500 0.19495800 0.75881500 1 O O36 1 0.42268400 0.74843900 0.23866900 1 O O37 1 0.92268400 0.25156100 0.26133100 1 O O38 1 0.57731600 0.25156100 0.76133100 1 O O39 1 0.07731600 0.74843900 0.73866900 1 O O40 1 0.68400400 0.96112000 0.16744100 1 O O41 1 0.18400400 0.03888000 0.33255900 1 O O42 1 0.31599600 0.03888000 0.83255900 1 O O43 1 0.81599600 0.96112000 0.66744100 1 " 11928,mp-11928,False,0.037021509481481196,-0.2348222419999999,2002,"# generated using pymatgen data_Pr2AlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59069687 _cell_length_b 5.59069687 _cell_length_c 7.65230268 _cell_angle_alpha 78.33470837 _cell_angle_beta 78.33470837 _cell_angle_gamma 60.96560164 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2AlCo2 _chemical_formula_sum 'Pr4 Al2 Co4' _cell_volume 203.28414392 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.49806700 0.21009000 0.14658700 1 Pr Pr1 1 0.78991000 0.50193300 0.35341300 1 Pr Pr2 1 0.50193300 0.78991000 0.85341300 1 Pr Pr3 1 0.21009000 0.49806700 0.64658700 1 Al Al4 1 0.11719800 0.88280200 0.25000000 1 Al Al5 1 0.88280200 0.11719800 0.75000000 1 Co Co6 1 0.28454700 0.00133800 0.49500200 1 Co Co7 1 0.99866200 0.71545300 0.00499800 1 Co Co8 1 0.00133800 0.28454700 0.99500200 1 Co Co9 1 0.71545300 0.99866200 0.50499800 1 " 1201433,mp-1201433,False,0.1940850535546872,-1.7025910547916672,2002,"# generated using pymatgen data_ZnP2H4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.28521720 _cell_length_b 9.99412444 _cell_length_c 9.17613121 _cell_angle_alpha 71.98374329 _cell_angle_beta 57.37025513 _cell_angle_gamma 50.64600158 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnP2H4O9 _chemical_formula_sum 'Zn2 P4 H8 O18' _cell_volume 673.10908886 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.28870100 0.71129900 0.28870100 1 Zn Zn1 1 0.53870100 0.96129900 0.53870100 1 P P2 1 0.31165600 0.95645100 0.96028900 1 P P3 1 0.96028900 0.77160400 0.31165600 1 P P4 1 0.47839600 0.28971100 0.29354900 1 P P5 1 0.29354900 0.93834400 0.47839600 1 H H6 1 0.05142000 0.06043000 0.02624100 1 H H7 1 0.02624100 0.86191000 0.05142000 1 H H8 1 0.38809000 0.22375900 0.18957000 1 H H9 1 0.18957000 0.19858000 0.38809000 1 H H10 1 0.21894600 0.10772500 0.17381200 1 H H11 1 0.17381200 0.49951800 0.21894600 1 H H12 1 0.75048200 0.07618800 0.14227500 1 H H13 1 0.14227500 0.03105400 0.75048200 1 O O14 1 0.37545800 0.79222900 0.05624000 1 O O15 1 0.05624000 0.77607300 0.37545800 1 O O16 1 0.47392700 0.19376000 0.45777100 1 O O17 1 0.45777100 0.87454200 0.47392700 1 O O18 1 0.44283400 0.46166700 0.29429200 1 O O19 1 0.29429200 0.80120700 0.44283400 1 O O20 1 0.44879300 0.95570800 0.78833300 1 O O21 1 0.78833300 0.80716600 0.44879300 1 O O22 1 0.16457600 0.99363600 0.92578700 1 O O23 1 0.92578700 0.91600100 0.16457600 1 O O24 1 0.33399900 0.32421300 0.25636400 1 O O25 1 0.25636400 0.08542400 0.33399900 1 O O26 1 0.19320900 0.12459700 0.07883900 1 O O27 1 0.07883900 0.60335500 0.19320900 1 O O28 1 0.64664500 0.17116100 0.12540300 1 O O29 1 0.12540300 0.05679100 0.64664500 1 O O30 1 0.89829600 0.60170400 0.89829600 1 O O31 1 0.64829600 0.35170400 0.64829600 1 " 17648,mp-17648,False,0.12857110936076666,-3.1380107580059526,2002,"# generated using pymatgen data_Yb5Si3SO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33892226 _cell_length_b 9.33892226 _cell_length_c 7.02851000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000187 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb5Si3SO12 _chemical_formula_sum 'Yb10 Si6 S2 O24' _cell_volume 530.86905601 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.72229400 0.00777900 0.75000000 1 Yb Yb1 1 0.71451600 0.72229400 0.25000000 1 Yb Yb2 1 0.00777900 0.28548400 0.25000000 1 Yb Yb3 1 0.99222100 0.71451600 0.75000000 1 Yb Yb4 1 0.28548400 0.27770600 0.75000000 1 Yb Yb5 1 0.27770600 0.99222100 0.25000000 1 Yb Yb6 1 0.33333300 0.66666700 0.49805700 1 Yb Yb7 1 0.66666700 0.33333300 0.99805700 1 Yb Yb8 1 0.66666700 0.33333300 0.50194300 1 Yb Yb9 1 0.33333300 0.66666700 0.00194300 1 Si Si10 1 0.63298300 0.65168900 0.75000000 1 Si Si11 1 0.98129400 0.63298300 0.25000000 1 Si Si12 1 0.65168900 0.01870600 0.25000000 1 Si Si13 1 0.34831100 0.98129400 0.75000000 1 Si Si14 1 0.01870600 0.36701700 0.75000000 1 Si Si15 1 0.36701700 0.34831100 0.25000000 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.00000000 0.00000000 0.50000000 1 O O18 1 0.30414900 0.21947900 0.43413900 1 O O19 1 0.08467000 0.30414900 0.93413900 1 O O20 1 0.21947900 0.91533000 0.93413900 1 O O21 1 0.78052100 0.08467000 0.43413900 1 O O22 1 0.91533000 0.69585100 0.43413900 1 O O23 1 0.69585100 0.78052100 0.93413900 1 O O24 1 0.69585100 0.78052100 0.56586100 1 O O25 1 0.91533000 0.69585100 0.06586100 1 O O26 1 0.78052100 0.08467000 0.06586100 1 O O27 1 0.21947900 0.91533000 0.56586100 1 O O28 1 0.08467000 0.30414900 0.56586100 1 O O29 1 0.30414900 0.21947900 0.06586100 1 O O30 1 0.42998900 0.55610000 0.75000000 1 O O31 1 0.87388900 0.42998900 0.25000000 1 O O32 1 0.55610000 0.12611100 0.25000000 1 O O33 1 0.44390000 0.87388900 0.75000000 1 O O34 1 0.12611100 0.57001100 0.75000000 1 O O35 1 0.57001100 0.44390000 0.25000000 1 O O36 1 0.29996500 0.47830900 0.25000000 1 O O37 1 0.82165600 0.29996500 0.75000000 1 O O38 1 0.47830900 0.17834400 0.75000000 1 O O39 1 0.52169100 0.82165600 0.25000000 1 O O40 1 0.17834400 0.70003500 0.25000000 1 O O41 1 0.70003500 0.52169100 0.75000000 1 " 867996,mp-867996,False,0.06590276753205337,-2.961870473547008,2002,"# generated using pymatgen data_Rb2U5(PO7)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.32122105 _cell_length_b 10.32122105 _cell_length_c 9.51572808 _cell_angle_alpha 64.29902584 _cell_angle_beta 64.29902584 _cell_angle_gamma 100.58015488 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2U5(PO7)4 _chemical_formula_sum 'Rb2 U5 P4 O28' _cell_volume 731.73606358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.65107700 0.65107700 0.43285100 1 Rb Rb1 1 0.21365800 0.21365800 0.42904000 1 U U2 1 0.73158900 0.26477700 0.69707500 1 U U3 1 0.26477700 0.73158900 0.69707500 1 U U4 1 0.12359900 0.67096300 0.20247800 1 U U5 1 0.67096300 0.12359900 0.20247800 1 U U6 1 0.71086300 0.71086300 0.90937700 1 P P7 1 0.94820100 0.51304100 0.71603000 1 P P8 1 0.51304100 0.94820100 0.71603000 1 P P9 1 0.85300900 0.47875200 0.18390500 1 P P10 1 0.47875200 0.85300900 0.18390500 1 O O11 1 0.88151700 0.19936700 0.61608700 1 O O12 1 0.19936700 0.88151700 0.61608700 1 O O13 1 0.59394700 0.34594500 0.76566600 1 O O14 1 0.34594500 0.59394700 0.76566600 1 O O15 1 0.11569800 0.55475700 0.67928200 1 O O16 1 0.55475700 0.11569800 0.67928200 1 O O17 1 0.03770400 0.59850100 0.02147900 1 O O18 1 0.59850100 0.03770400 0.02147900 1 O O19 1 0.84138900 0.45601000 0.36460500 1 O O20 1 0.45601000 0.84138900 0.36460500 1 O O21 1 0.95513300 0.53753700 0.53858000 1 O O22 1 0.53753700 0.95513300 0.53858000 1 O O23 1 0.83264200 0.32717900 0.86872900 1 O O24 1 0.32717900 0.83264200 0.86872900 1 O O25 1 0.03970900 0.81163900 0.17460400 1 O O26 1 0.81163900 0.03970900 0.17460400 1 O O27 1 0.19315300 0.51915000 0.24047200 1 O O28 1 0.51915000 0.19315300 0.24047200 1 O O29 1 0.81440200 0.31789000 0.20370400 1 O O30 1 0.31789000 0.81440200 0.20370400 1 O O31 1 0.53485900 0.53485900 0.01148000 1 O O32 1 0.88691800 0.88691800 0.80936200 1 O O33 1 0.87638900 0.61085300 0.77890400 1 O O34 1 0.61085300 0.87638900 0.77890400 1 O O35 1 0.74455000 0.55341100 0.15172900 1 O O36 1 0.55341100 0.74455000 0.15172900 1 O O37 1 0.80325200 0.80325200 0.59998800 1 O O38 1 0.34947100 0.34947100 0.59284700 1 " 17666,mp-17666,False,0.0,-3.0918872795454546,2002,"# generated using pymatgen data_Nd3OsO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65662177 _cell_length_b 6.65662177 _cell_length_c 7.61667400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.07497432 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3OsO7 _chemical_formula_sum 'Nd6 Os2 O14' _cell_volume 314.92438703 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Nd Nd1 1 0.00000000 0.00000000 0.50000000 1 Nd Nd2 1 0.47456700 0.92090700 0.75000000 1 Nd Nd3 1 0.52543300 0.07909300 0.25000000 1 Nd Nd4 1 0.92090700 0.47456700 0.75000000 1 Nd Nd5 1 0.07909300 0.52543300 0.25000000 1 Os Os6 1 0.50000000 0.50000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.58341400 0.58341400 0.75000000 1 O O9 1 0.41658600 0.41658600 0.25000000 1 O O10 1 0.84281900 0.10668300 0.75000000 1 O O11 1 0.15718100 0.89331700 0.25000000 1 O O12 1 0.10668300 0.84281900 0.75000000 1 O O13 1 0.89331700 0.15718100 0.25000000 1 O O14 1 0.43949200 0.18853600 0.96166500 1 O O15 1 0.56050800 0.81146400 0.46166500 1 O O16 1 0.18853600 0.43949200 0.96166500 1 O O17 1 0.81146400 0.56050800 0.46166500 1 O O18 1 0.43949200 0.18853600 0.53833500 1 O O19 1 0.56050800 0.81146400 0.03833500 1 O O20 1 0.81146400 0.56050800 0.03833500 1 O O21 1 0.18853600 0.43949200 0.53833500 1 " 17689,mp-17689,False,0.0038602226470709766,-2.142189305588236,2002,"# generated using pymatgen data_Ba4Ir3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31173978 _cell_length_b 7.31173978 _cell_length_c 13.51752300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 132.93657985 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ir3O10 _chemical_formula_sum 'Ba8 Ir6 O20' _cell_volume 529.07082358 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.24269800 0.75730200 0.87918400 1 Ba Ba1 1 0.75730200 0.24269800 0.12081600 1 Ba Ba2 1 0.25730200 0.74269800 0.37918400 1 Ba Ba3 1 0.74269800 0.25730200 0.62081600 1 Ba Ba4 1 0.53932700 0.46067300 0.86033000 1 Ba Ba5 1 0.46067300 0.53932700 0.13967000 1 Ba Ba6 1 0.03932700 0.96067300 0.63967000 1 Ba Ba7 1 0.96067300 0.03932700 0.36033000 1 Ir Ir8 1 0.00000000 0.00000000 0.00000000 1 Ir Ir9 1 0.50000000 0.50000000 0.50000000 1 Ir Ir10 1 0.87953800 0.12046200 0.85044700 1 Ir Ir11 1 0.12046200 0.87953800 0.14955300 1 Ir Ir12 1 0.62046200 0.37953800 0.35044700 1 Ir Ir13 1 0.37953800 0.62046200 0.64955300 1 O O14 1 0.14783700 0.35216300 0.75000000 1 O O15 1 0.35216300 0.14783700 0.25000000 1 O O16 1 0.85216300 0.64783700 0.25000000 1 O O17 1 0.64783700 0.85216300 0.75000000 1 O O18 1 0.23144300 0.76855700 0.66447800 1 O O19 1 0.76855700 0.23144300 0.33552200 1 O O20 1 0.26855700 0.73144300 0.16447800 1 O O21 1 0.73144300 0.26855700 0.83552200 1 O O22 1 0.38423900 0.15901400 0.46605800 1 O O23 1 0.15901400 0.38423900 0.53394200 1 O O24 1 0.11576100 0.34098600 0.96605800 1 O O25 1 0.34098600 0.11576100 0.03394200 1 O O26 1 0.61576100 0.84098600 0.53394200 1 O O27 1 0.84098600 0.61576100 0.46605800 1 O O28 1 0.04021000 0.95979000 0.85301000 1 O O29 1 0.95979000 0.04021000 0.14699000 1 O O30 1 0.45979000 0.54021000 0.35301000 1 O O31 1 0.54021000 0.45979000 0.64699000 1 O O32 1 0.65901400 0.88423900 0.96605800 1 O O33 1 0.88423900 0.65901400 0.03394200 1 " 24474,mp-24474,False,0.1467413589634221,-2.0443679248780495,2002,"# generated using pymatgen data_Fe7P6(HO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67537400 _cell_length_b 8.10758902 _cell_length_c 9.58312758 _cell_angle_alpha 103.41336389 _cell_angle_beta 108.96053982 _cell_angle_gamma 101.62690951 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe7P6(HO6)4 _chemical_formula_sum 'Fe7 P6 H4 O24' _cell_volume 455.00093997 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.05577800 0.70967500 0.51637000 1 Fe Fe1 1 0.94422200 0.29032500 0.48363000 1 Fe Fe2 1 0.26859200 0.80391600 0.28048900 1 Fe Fe3 1 0.73140800 0.19608400 0.71951100 1 Fe Fe4 1 0.61353900 0.54602200 0.88677900 1 Fe Fe5 1 0.38646100 0.45397800 0.11322100 1 Fe Fe6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.59320400 0.77919900 0.63318300 1 P P8 1 0.40679600 0.22080100 0.36681700 1 P P9 1 0.91219900 0.41516400 0.17098000 1 P P10 1 0.08780100 0.58483600 0.82902000 1 P P11 1 0.77788100 0.85434500 0.22645300 1 P P12 1 0.22211900 0.14565500 0.77354700 1 H H13 1 0.66082400 0.73420300 0.42071500 1 H H14 1 0.17760400 0.87935400 0.80541100 1 H H15 1 0.82239600 0.12064600 0.19458900 1 H H16 1 0.33917600 0.26579700 0.57928500 1 O O17 1 0.74052000 0.73875900 0.53170000 1 O O18 1 0.25948000 0.26124100 0.46830000 1 O O19 1 0.55007100 0.63265400 0.70104600 1 O O20 1 0.44992900 0.36734600 0.29895400 1 O O21 1 0.38229300 0.79203500 0.51145900 1 O O22 1 0.61770700 0.20796500 0.48854100 1 O O23 1 0.88028900 0.46287300 0.83487900 1 O O24 1 0.11971100 0.53712700 0.16512100 1 O O25 1 0.89790200 0.21568500 0.10407800 1 O O26 1 0.01442100 0.16983500 0.65949000 1 O O27 1 0.98557900 0.83016500 0.34051000 1 O O28 1 0.22511700 0.18800800 0.93975300 1 O O29 1 0.77488300 0.81199200 0.06024700 1 O O30 1 0.56904000 0.75271400 0.24567300 1 O O31 1 0.43096000 0.24728600 0.75432700 1 O O32 1 0.78963900 0.05925600 0.27499800 1 O O33 1 0.21036100 0.94074400 0.72500200 1 O O34 1 0.27380700 0.03872800 0.23551200 1 O O35 1 0.72619300 0.96127200 0.76448800 1 O O36 1 0.30257100 0.54906800 0.92243400 1 O O37 1 0.69742900 0.45093200 0.07756600 1 O O38 1 0.06353500 0.54553500 0.65642100 1 O O39 1 0.93646500 0.45446500 0.34357900 1 O O40 1 0.10209800 0.78431500 0.89592200 1 " 1189663,mp-1189663,False,0.2972302941666696,-2.009822955,2002,"# generated using pymatgen data_Er(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79626106 _cell_length_b 7.69047549 _cell_length_c 8.44484918 _cell_angle_alpha 62.91348371 _cell_angle_beta 90.00700025 _cell_angle_gamma 90.01536640 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(CO3)2 _chemical_formula_sum 'Er2 C4 O12' _cell_volume 277.32818599 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00643700 0.79597400 0.40539900 1 Er Er1 1 0.00643700 0.20137400 0.59460100 1 C C2 1 0.00677500 0.10590000 0.00000000 1 C C3 1 0.00671400 0.89792500 0.00000000 1 C C4 1 0.50214500 0.41853400 0.54885500 1 C C5 1 0.50214500 0.96739000 0.45114500 1 O O6 1 0.50385500 0.22930700 0.63815400 1 O O7 1 0.50385500 0.86746100 0.36184600 1 O O8 1 0.00700700 0.09875200 0.15199700 1 O O9 1 0.00700700 0.25074900 0.84800300 1 O O10 1 0.00690900 0.75242500 0.15170300 1 O O11 1 0.00690900 0.90412800 0.84829700 1 O O12 1 0.26395200 0.50371200 0.50357200 1 O O13 1 0.26395200 0.00728400 0.49642800 1 O O14 1 0.74285400 0.50434900 0.50511700 1 O O15 1 0.74285400 0.00946500 0.49488300 1 O O16 1 0.90709500 0.63837600 0.71791900 1 O O17 1 0.90709500 0.35629500 0.28208100 1 " 20911,mp-20911,False,0.0,-0.40423621499999995,2002,"# generated using pymatgen data_LaIn5Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74497500 _cell_length_b 4.74497500 _cell_length_c 7.68147700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn5Ir _chemical_formula_sum 'La1 In5 Ir1' _cell_volume 172.94682427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.50000000 0.00000000 0.69380500 1 In In2 1 0.00000000 0.50000000 0.69380500 1 In In3 1 0.50000000 0.50000000 0.00000000 1 In In4 1 0.00000000 0.50000000 0.30619500 1 In In5 1 0.50000000 0.00000000 0.30619500 1 Ir Ir6 1 0.00000000 0.00000000 0.50000000 1 " 17708,mp-17708,False,0.0,-1.9797399339285724,2002,"# generated using pymatgen data_Ge3Sb2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19718471 _cell_length_b 7.19718471 _cell_length_c 10.05123800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000653 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge3Sb2O9 _chemical_formula_sum 'Ge6 Sb4 O18' _cell_volume 450.89503912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.20872000 0.92188900 0.25000000 1 Ge Ge1 1 0.28683000 0.20872000 0.75000000 1 Ge Ge2 1 0.92188900 0.71317000 0.75000000 1 Ge Ge3 1 0.07811100 0.28683000 0.25000000 1 Ge Ge4 1 0.79128000 0.07811100 0.75000000 1 Ge Ge5 1 0.71317000 0.79128000 0.25000000 1 Sb Sb6 1 0.66666700 0.33333300 0.49664600 1 Sb Sb7 1 0.33333300 0.66666700 0.99664600 1 Sb Sb8 1 0.33333300 0.66666700 0.50335400 1 Sb Sb9 1 0.66666700 0.33333300 0.00335400 1 O O10 1 0.66507500 0.09574600 0.89552400 1 O O11 1 0.56932800 0.66507500 0.39552400 1 O O12 1 0.09574600 0.43067200 0.39552400 1 O O13 1 0.90425400 0.56932800 0.89552400 1 O O14 1 0.43067200 0.33492500 0.89552400 1 O O15 1 0.33492500 0.90425400 0.39552400 1 O O16 1 0.33492500 0.90425400 0.10447600 1 O O17 1 0.43067200 0.33492500 0.60447600 1 O O18 1 0.90425400 0.56932800 0.60447600 1 O O19 1 0.09574600 0.43067200 0.10447600 1 O O20 1 0.56932800 0.66507500 0.10447600 1 O O21 1 0.66507500 0.09574600 0.60447600 1 O O22 1 0.73655200 0.80755900 0.75000000 1 O O23 1 0.92899300 0.73655200 0.25000000 1 O O24 1 0.80755900 0.07100700 0.25000000 1 O O25 1 0.19244100 0.92899300 0.75000000 1 O O26 1 0.07100700 0.26344800 0.75000000 1 O O27 1 0.26344800 0.19244100 0.25000000 1 " 558624,mp-558624,False,0.0,-2.5850726350000013,2002,"# generated using pymatgen data_Ba3LaRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01852701 _cell_length_b 6.01852701 _cell_length_c 15.08579300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998913 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LaRu2O9 _chemical_formula_sum 'Ba6 La2 Ru4 O18' _cell_volume 473.23760906 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.39448300 1 Ba Ba1 1 0.33333300 0.66666700 0.60551700 1 Ba Ba2 1 0.66666700 0.33333300 0.10551700 1 Ba Ba3 1 0.00000000 0.00000000 0.25000000 1 Ba Ba4 1 0.33333300 0.66666700 0.89448300 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 La La6 1 0.00000000 0.00000000 0.50000000 1 La La7 1 0.00000000 0.00000000 0.00000000 1 Ru Ru8 1 0.33333300 0.66666700 0.16717200 1 Ru Ru9 1 0.66666700 0.33333300 0.83282800 1 Ru Ru10 1 0.66666700 0.33333300 0.66717200 1 Ru Ru11 1 0.33333300 0.66666700 0.33282800 1 O O12 1 0.49093800 0.98187500 0.25000000 1 O O13 1 0.35737200 0.17868600 0.59426200 1 O O14 1 0.64262800 0.82131400 0.09426200 1 O O15 1 0.17868600 0.35737200 0.09426200 1 O O16 1 0.17868600 0.82131400 0.09426200 1 O O17 1 0.50906200 0.01812500 0.75000000 1 O O18 1 0.82131400 0.17868600 0.59426200 1 O O19 1 0.82131400 0.64262800 0.90573800 1 O O20 1 0.82131400 0.64262800 0.59426200 1 O O21 1 0.82131400 0.17868600 0.90573800 1 O O22 1 0.17868600 0.35737200 0.40573800 1 O O23 1 0.01812500 0.50906200 0.25000000 1 O O24 1 0.64262800 0.82131400 0.40573800 1 O O25 1 0.49093800 0.50906200 0.25000000 1 O O26 1 0.35737200 0.17868600 0.90573800 1 O O27 1 0.50906200 0.49093800 0.75000000 1 O O28 1 0.98187500 0.49093800 0.75000000 1 O O29 1 0.17868600 0.82131400 0.40573800 1 " 24307,mp-24307,False,0.0737139282102941,-0.32141514315217434,2002,"# generated using pymatgen data_CdH8C4(S2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.16783600 _cell_length_b 7.91261951 _cell_length_c 10.20254719 _cell_angle_alpha 90.98160334 _cell_angle_beta 99.08975060 _cell_angle_gamma 103.81238158 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH8C4(S2N3)2 _chemical_formula_sum 'Cd1 H8 C4 S4 N6' _cell_volume 322.10371565 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.40030100 0.52100500 0.86780200 1 H H2 1 0.59969900 0.47899500 0.13219800 1 H H3 1 0.38121900 0.49319000 0.69663000 1 H H4 1 0.61878100 0.50681000 0.30337000 1 H H5 1 0.66723500 0.10063800 0.72112000 1 H H6 1 0.33276500 0.89936200 0.27888000 1 H H7 1 0.50655400 0.24084900 0.61043400 1 H H8 1 0.49344600 0.75915100 0.38956600 1 C C9 1 0.53704000 0.30364700 0.80840100 1 C C10 1 0.46296000 0.69635300 0.19159900 1 C C11 1 0.92606500 0.82310800 0.69230400 1 C C12 1 0.07393500 0.17689200 0.30769600 1 S S13 1 0.97314800 0.70003100 0.57231400 1 S S14 1 0.02685200 0.29996900 0.42768600 1 S S15 1 0.62004000 0.24260300 0.97092800 1 S S16 1 0.37996000 0.75739700 0.02907200 1 N N17 1 0.58144800 0.21121000 0.70582700 1 N N18 1 0.57550000 0.55313300 0.21126700 1 N N19 1 0.42450000 0.44686700 0.78873300 1 N N20 1 0.41855200 0.78879000 0.29417300 1 N N21 1 0.88697000 0.91511000 0.77917700 1 N N22 1 0.11303000 0.08489000 0.22082300 1 " 11927,mp-11927,False,0.04801989948148133,-0.2238238519999996,2002,"# generated using pymatgen data_Pr2AlCo2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.66225045 _cell_length_b 5.66225045 _cell_length_c 5.66225045 _cell_angle_alpha 138.40048835 _cell_angle_beta 120.37462513 _cell_angle_gamma 75.31791577 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2AlCo2 _chemical_formula_sum 'Pr2 Al1 Co2' _cell_volume 101.48982460 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.69823700 0.19823700 0.50000000 1 Pr Pr1 1 0.30176300 0.80176300 0.50000000 1 Al Al2 1 0.00000000 0.00000000 0.00000000 1 Co Co3 1 0.26963000 0.50000000 0.76963000 1 Co Co4 1 0.73037000 0.50000000 0.23037000 1 " 558289,mp-558289,False,0.0,-1.7726053594631401,2002,"# generated using pymatgen data_UAg2(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63315700 _cell_length_b 5.99861100 _cell_length_c 21.68985918 _cell_angle_alpha 80.49377908 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UAg2(SeO4)2 _chemical_formula_sum 'U4 Ag8 Se8 O32' _cell_volume 851.18215156 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.58937200 0.27775400 0.14517100 1 U U1 1 0.08937200 0.72224600 0.35482900 1 U U2 1 0.41062800 0.72224600 0.85482900 1 U U3 1 0.91062800 0.27775400 0.64517100 1 Ag Ag4 1 0.59638400 0.26939900 0.33950800 1 Ag Ag5 1 0.09638400 0.73060100 0.16049200 1 Ag Ag6 1 0.60406400 0.76145000 0.45847900 1 Ag Ag7 1 0.10406400 0.23855000 0.04152100 1 Ag Ag8 1 0.39593600 0.23855000 0.54152100 1 Ag Ag9 1 0.40361600 0.73060100 0.66049200 1 Ag Ag10 1 0.89593600 0.76145000 0.95847900 1 Ag Ag11 1 0.90361600 0.26939900 0.83950800 1 Se Se12 1 0.56148600 0.80431100 0.27511000 1 Se Se13 1 0.15521300 0.73777700 0.52379500 1 Se Se14 1 0.43851400 0.19568900 0.72489000 1 Se Se15 1 0.65521300 0.26222300 0.97620500 1 Se Se16 1 0.84478700 0.26222300 0.47620500 1 Se Se17 1 0.06148600 0.19568900 0.22489000 1 Se Se18 1 0.93851400 0.80431100 0.77511000 1 Se Se19 1 0.34478700 0.73777700 0.02379500 1 O O20 1 0.74837300 0.33285800 0.54506900 1 O O21 1 0.80868300 0.54024900 0.66442100 1 O O22 1 0.64020500 0.08626700 0.25087400 1 O O23 1 0.63968500 0.53285400 0.93226200 1 O O24 1 0.30868300 0.45975100 0.83557900 1 O O25 1 0.72132400 0.66220800 0.80351500 1 O O26 1 0.55846400 0.15126000 0.65677800 1 O O27 1 0.05846400 0.84874000 0.84322200 1 O O28 1 0.62348500 0.16692600 0.44807600 1 O O29 1 0.49233200 0.01217500 0.12700800 1 O O30 1 0.99233200 0.98782500 0.37299200 1 O O31 1 0.50766800 0.98782500 0.87299200 1 O O32 1 0.75162700 0.33285800 0.04506900 1 O O33 1 0.87651500 0.16692600 0.94807600 1 O O34 1 0.36031500 0.46714600 0.06773800 1 O O35 1 0.27867600 0.33779200 0.19648500 1 O O36 1 0.22132400 0.33779200 0.69648500 1 O O37 1 0.44153600 0.84874000 0.34322200 1 O O38 1 0.24837300 0.66714200 0.95493100 1 O O39 1 0.69131700 0.54024900 0.16442100 1 O O40 1 0.77867600 0.66220800 0.30351500 1 O O41 1 0.86031500 0.53285400 0.43226200 1 O O42 1 0.25162700 0.66714200 0.45493100 1 O O43 1 0.14020500 0.91373300 0.24912600 1 O O44 1 0.00766800 0.01217500 0.62700800 1 O O45 1 0.35979500 0.91373300 0.74912600 1 O O46 1 0.94153600 0.15126000 0.15677800 1 O O47 1 0.85979500 0.08626700 0.75087400 1 O O48 1 0.13968500 0.46714600 0.56773800 1 O O49 1 0.12348500 0.83307400 0.05192400 1 O O50 1 0.19131700 0.45975100 0.33557900 1 O O51 1 0.37651500 0.83307400 0.55192400 1 " 11580,mp-11580,False,0.0,-0.9514048344444446,2002,"# generated using pymatgen data_TiCrP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41076135 _cell_length_b 6.41076135 _cell_length_c 3.23958000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999330 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCrP _chemical_formula_sum 'Ti3 Cr3 P3' _cell_volume 115.30246451 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.40488300 0.40488300 0.50000000 1 Ti Ti1 1 0.59511700 0.00000000 0.50000000 1 Ti Ti2 1 0.00000000 0.59511700 0.50000000 1 Cr Cr3 1 0.00000000 0.25379300 0.00000000 1 Cr Cr4 1 0.25379300 0.00000000 0.00000000 1 Cr Cr5 1 0.74620700 0.74620700 0.00000000 1 P P6 1 0.66666700 0.33333300 0.00000000 1 P P7 1 0.33333300 0.66666700 0.00000000 1 P P8 1 0.00000000 0.00000000 0.50000000 1 " 24731,mp-24731,False,0.0,-1.9728091019841272,2002,"# generated using pymatgen data_Ni3AgP3(HO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53805723 _cell_length_b 8.53805723 _cell_length_c 6.51379443 _cell_angle_alpha 73.55731664 _cell_angle_beta 73.55731664 _cell_angle_gamma 91.15121759 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni3AgP3(HO6)2 _chemical_formula_sum 'Ni6 Ag2 P6 H4 O24' _cell_volume 434.20067459 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.45012000 0.12513400 0.12264700 1 Ni Ni1 1 0.22474600 0.77525400 0.75000000 1 Ni Ni2 1 0.54988000 0.87486600 0.87735300 1 Ni Ni3 1 0.12513400 0.45012000 0.62264700 1 Ni Ni4 1 0.77525400 0.22474600 0.25000000 1 Ni Ni5 1 0.87486600 0.54988000 0.37735300 1 Ag Ag6 1 0.46047400 0.53952600 0.25000000 1 Ag Ag7 1 0.53952600 0.46047400 0.75000000 1 P P8 1 0.60887900 0.83493100 0.38694600 1 P P9 1 0.16506900 0.39112100 0.11305400 1 P P10 1 0.39112100 0.16506900 0.61305400 1 P P11 1 0.83493100 0.60887900 0.88694600 1 P P12 1 0.18128000 0.81872000 0.25000000 1 P P13 1 0.81872000 0.18128000 0.75000000 1 H H14 1 0.87778400 0.89243400 0.30814300 1 H H15 1 0.10756600 0.12221600 0.19185700 1 H H16 1 0.12221600 0.10756600 0.69185700 1 H H17 1 0.89243400 0.87778400 0.80814300 1 O O18 1 0.10024400 0.46337900 0.30856300 1 O O19 1 0.04435600 0.23095200 0.15704000 1 O O20 1 0.23095200 0.04435600 0.65704000 1 O O21 1 0.95564400 0.76904800 0.84296000 1 O O22 1 0.33750800 0.33742600 0.10466000 1 O O23 1 0.66257400 0.66249200 0.39534000 1 O O24 1 0.66249200 0.66257400 0.89534000 1 O O25 1 0.33742600 0.33750800 0.60466000 1 O O26 1 0.53662100 0.89975600 0.19143700 1 O O27 1 0.76904800 0.95564400 0.34296000 1 O O28 1 0.00241100 0.21364100 0.73319900 1 O O29 1 0.78635900 0.99758900 0.76680100 1 O O30 1 0.99758900 0.78635900 0.26680100 1 O O31 1 0.21364100 0.00241100 0.23319900 1 O O32 1 0.77929100 0.29074200 0.53659000 1 O O33 1 0.70925800 0.22070900 0.96341000 1 O O34 1 0.22070900 0.70925800 0.46341000 1 O O35 1 0.46337900 0.10024400 0.80856300 1 O O36 1 0.16907100 0.51540400 0.88641800 1 O O37 1 0.48459600 0.83092900 0.61358200 1 O O38 1 0.83092900 0.48459600 0.11358200 1 O O39 1 0.51540400 0.16907100 0.38641800 1 O O40 1 0.89975600 0.53662100 0.69143700 1 O O41 1 0.29074200 0.77929100 0.03659000 1 " 630528,mp-630528,False,0.02783772749999791,-0.7150576803124999,2002,"# generated using pymatgen data_InS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.19883400 _cell_length_b 4.08621800 _cell_length_c 5.68130373 _cell_angle_alpha 46.39397088 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural InS _chemical_formula_sum 'In4 S4' _cell_volume 188.25237739 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.12322000 0.89062200 0.06562300 1 In In1 1 0.37678000 0.89062200 0.56562300 1 In In2 1 0.87678000 0.10937800 0.93437700 1 In In3 1 0.62322000 0.10937800 0.43437700 1 S S4 1 0.65093400 0.99680000 0.99945300 1 S S5 1 0.15093400 0.00320000 0.50054700 1 S S6 1 0.34906600 0.00320000 0.00054700 1 S S7 1 0.84906600 0.99680000 0.49945300 1 " 17876,mp-17876,False,0.0,-2.0263984152832513,2002,"# generated using pymatgen data_NaMnAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.24512800 _cell_length_b 6.47898800 _cell_length_c 10.93253300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMnAsO4 _chemical_formula_sum 'Na4 Mn4 As4 O16' _cell_volume 371.52159583 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 Na Na1 1 0.00000000 0.50000000 0.00000000 1 Na Na2 1 0.50000000 0.00000000 0.50000000 1 Na Na3 1 0.00000000 0.00000000 0.00000000 1 Mn Mn4 1 0.49392200 0.25000000 0.21867300 1 Mn Mn5 1 0.99392200 0.75000000 0.28132700 1 Mn Mn6 1 0.50607800 0.75000000 0.78132700 1 Mn Mn7 1 0.00607800 0.25000000 0.71867300 1 As As8 1 0.94515700 0.25000000 0.39522900 1 As As9 1 0.44515700 0.75000000 0.10477100 1 As As10 1 0.05484300 0.75000000 0.60477100 1 As As11 1 0.55484300 0.25000000 0.89522900 1 O O12 1 0.29778200 0.95699000 0.17785100 1 O O13 1 0.79778200 0.04301000 0.32214900 1 O O14 1 0.70221800 0.45699000 0.82214900 1 O O15 1 0.20221800 0.54301000 0.67785100 1 O O16 1 0.70221800 0.04301000 0.82214900 1 O O17 1 0.20221800 0.95699000 0.67785100 1 O O18 1 0.29778200 0.54301000 0.17785100 1 O O19 1 0.79778200 0.45699000 0.32214900 1 O O20 1 0.22843500 0.25000000 0.88776700 1 O O21 1 0.72843500 0.75000000 0.61223300 1 O O22 1 0.77156500 0.75000000 0.11223300 1 O O23 1 0.27156500 0.25000000 0.38776700 1 O O24 1 0.83266100 0.25000000 0.54422300 1 O O25 1 0.33266100 0.75000000 0.95577700 1 O O26 1 0.16733900 0.75000000 0.45577700 1 O O27 1 0.66733900 0.25000000 0.04422300 1 " 630372,mp-630372,False,0.03475544102940997,-0.4893377979411761,2002,"# generated using pymatgen data_Tb4Ga6FeGe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45074391 _cell_length_b 7.45074391 _cell_length_c 7.45074391 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb4Ga6FeGe6 _chemical_formula_sum 'Tb4 Ga6 Fe1 Ge6' _cell_volume 318.40290254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.50000000 1 Tb Tb1 1 0.50000000 0.50000000 0.50000000 1 Tb Tb2 1 0.00000000 0.50000000 0.00000000 1 Tb Tb3 1 0.50000000 0.00000000 0.00000000 1 Ga Ga4 1 0.75000000 0.50000000 0.25000000 1 Ga Ga5 1 0.50000000 0.75000000 0.25000000 1 Ga Ga6 1 0.75000000 0.25000000 0.50000000 1 Ga Ga7 1 0.25000000 0.75000000 0.50000000 1 Ga Ga8 1 0.25000000 0.50000000 0.75000000 1 Ga Ga9 1 0.50000000 0.25000000 0.75000000 1 Fe Fe10 1 0.00000000 0.00000000 0.00000000 1 Ge Ge11 1 0.28788800 0.28788800 0.00000000 1 Ge Ge12 1 0.00000000 0.28788800 0.28788800 1 Ge Ge13 1 0.00000000 0.71211200 0.71211200 1 Ge Ge14 1 0.71211200 0.71211200 0.00000000 1 Ge Ge15 1 0.28788800 0.00000000 0.28788800 1 Ge Ge16 1 0.71211200 0.00000000 0.71211200 1 " 630336,mp-630336,False,0.21849936895833544,-0.11247164104166707,2002,"# generated using pymatgen data_AuCl5O18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61176302 _cell_length_b 8.61176302 _cell_length_c 18.16369258 _cell_angle_alpha 85.69425816 _cell_angle_beta 85.69425816 _cell_angle_gamma 37.32291207 _symmetry_Int_Tables_number 1 _chemical_formula_structural AuCl5O18 _chemical_formula_sum 'Au2 Cl10 O36' _cell_volume 814.16521617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Au Au0 1 0.00000000 0.50000000 0.00000000 1 Au Au1 1 0.50000000 0.00000000 0.50000000 1 Cl Cl2 1 0.39545700 0.97529900 0.67008500 1 Cl Cl3 1 0.02470100 0.60454300 0.82991500 1 Cl Cl4 1 0.97529900 0.39545700 0.17008500 1 Cl Cl5 1 0.77732100 0.22267900 0.75000000 1 Cl Cl6 1 0.98500700 0.23170400 0.45461500 1 Cl Cl7 1 0.60454300 0.02470100 0.32991500 1 Cl Cl8 1 0.76829600 0.01499300 0.04538500 1 Cl Cl9 1 0.23170400 0.98500700 0.95461500 1 Cl Cl10 1 0.01499300 0.76829600 0.54538500 1 Cl Cl11 1 0.22267900 0.77732100 0.25000000 1 O O12 1 0.15193600 0.88297900 0.61541700 1 O O13 1 0.11702100 0.84806400 0.88458300 1 O O14 1 0.29618800 0.98568200 0.45716900 1 O O15 1 0.46232600 0.17426800 0.40699900 1 O O16 1 0.32488000 0.60598000 0.19093500 1 O O17 1 0.53767400 0.82573200 0.59300100 1 O O18 1 0.87910200 0.25736400 0.52675000 1 O O19 1 0.12491600 0.20457000 0.65674000 1 O O20 1 0.78635600 0.45760000 0.21464200 1 O O21 1 0.45760000 0.78635600 0.71464200 1 O O22 1 0.49408400 0.97393800 0.30530000 1 O O23 1 0.84806400 0.11702100 0.38458300 1 O O24 1 0.82573200 0.53767400 0.09300100 1 O O25 1 0.21364400 0.54240000 0.78535800 1 O O26 1 0.54240000 0.21364400 0.28535800 1 O O27 1 0.45809200 0.90022700 0.93386700 1 O O28 1 0.67512000 0.39402000 0.80906500 1 O O29 1 0.90022700 0.45809100 0.43386700 1 O O30 1 0.12089800 0.74263600 0.47325000 1 O O31 1 0.02606200 0.50591600 0.19470000 1 O O32 1 0.74263600 0.12089800 0.97325000 1 O O33 1 0.17426800 0.46232600 0.90699900 1 O O34 1 0.01431800 0.70381200 0.04283100 1 O O35 1 0.50591600 0.02606200 0.69470000 1 O O36 1 0.97393800 0.49408400 0.80530000 1 O O37 1 0.98568200 0.29618800 0.95716900 1 O O38 1 0.25736400 0.87910200 0.02675000 1 O O39 1 0.60598000 0.32488000 0.69093500 1 O O40 1 0.09977300 0.54190800 0.56613300 1 O O41 1 0.70381200 0.01431800 0.54283100 1 O O42 1 0.79543000 0.87508400 0.84326000 1 O O43 1 0.54190800 0.09977300 0.06613300 1 O O44 1 0.88297900 0.15193600 0.11541700 1 O O45 1 0.20457000 0.12491600 0.15674000 1 O O46 1 0.87508400 0.79543000 0.34326000 1 O O47 1 0.39402000 0.67512000 0.30906500 1 " 630329,mp-630329,False,0.0030894315000002948,-1.45264327396875,2002,"# generated using pymatgen data_PbSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16873500 _cell_length_b 8.92133800 _cell_length_c 9.30402277 _cell_angle_alpha 76.99717318 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbSeO3 _chemical_formula_sum 'Pb8 Se8 O24' _cell_volume 660.65473392 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.82427000 0.27209000 0.60414500 1 Pb Pb1 1 0.83476100 0.82481700 0.00592200 1 Pb Pb2 1 0.33476100 0.67518300 0.99407800 1 Pb Pb3 1 0.16523900 0.17518300 0.99407800 1 Pb Pb4 1 0.32427000 0.22791000 0.39585500 1 Pb Pb5 1 0.67573000 0.77209000 0.60414500 1 Pb Pb6 1 0.66523900 0.32481700 0.00592200 1 Pb Pb7 1 0.17573000 0.72791000 0.39585500 1 Se Se8 1 0.89950400 0.04959100 0.31995300 1 Se Se9 1 0.50555500 0.05226200 0.79592400 1 Se Se10 1 0.99444500 0.55226200 0.79592400 1 Se Se11 1 0.00555500 0.44773800 0.20407600 1 Se Se12 1 0.10049600 0.95040900 0.68004700 1 Se Se13 1 0.60049600 0.54959100 0.31995300 1 Se Se14 1 0.49444500 0.94773800 0.20407600 1 Se Se15 1 0.39950400 0.45040900 0.68004700 1 O O16 1 0.35135300 0.64115800 0.66102800 1 O O17 1 0.17738200 0.37459100 0.13208200 1 O O18 1 0.55041200 0.09906500 0.61179800 1 O O19 1 0.88890600 0.96140800 0.66379700 1 O O20 1 0.94958800 0.59906500 0.61179800 1 O O21 1 0.94868300 0.35577900 0.84377100 1 O O22 1 0.11109400 0.03859200 0.33620300 1 O O23 1 0.37910200 0.37629700 0.86986200 1 O O24 1 0.05041200 0.40093500 0.38820200 1 O O25 1 0.87910200 0.12370300 0.13013800 1 O O26 1 0.38890600 0.53859200 0.33620300 1 O O27 1 0.05131700 0.64422100 0.15622900 1 O O28 1 0.14864700 0.14115800 0.66102800 1 O O29 1 0.64864700 0.35884200 0.33897200 1 O O30 1 0.44868300 0.14422100 0.15622900 1 O O31 1 0.61109400 0.46140800 0.66379700 1 O O32 1 0.55131700 0.85577900 0.84377100 1 O O33 1 0.12089800 0.87629700 0.86986200 1 O O34 1 0.67738200 0.12540900 0.86791800 1 O O35 1 0.82261800 0.62540900 0.86791800 1 O O36 1 0.32261800 0.87459100 0.13208200 1 O O37 1 0.44958800 0.90093500 0.38820200 1 O O38 1 0.85135300 0.85884200 0.33897200 1 O O39 1 0.62089800 0.62370300 0.13013800 1 " 17870,mp-17870,False,0.0,-2.4132309006666675,2002,"# generated using pymatgen data_KYb(WO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80094104 _cell_length_b 7.80094119 _cell_length_c 7.48753952 _cell_angle_alpha 61.85836082 _cell_angle_beta 61.85836353 _cell_angle_gamma 88.08917525 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYb(WO4)2 _chemical_formula_sum 'K2 Yb2 W4 O16' _cell_volume 343.65048909 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.28637300 0.71362700 0.75000000 1 K K1 1 0.71362700 0.28637300 0.25000000 1 Yb Yb2 1 0.27485300 0.72514700 0.25000000 1 Yb Yb3 1 0.72514800 0.27485400 0.74999900 1 W W4 1 0.80201700 0.80860500 0.70148600 1 W W5 1 0.19798300 0.19139600 0.29851400 1 W W6 1 0.19139500 0.19798300 0.79851500 1 W W7 1 0.80860400 0.80201600 0.20148600 1 O O8 1 0.24356300 0.12594900 0.56291100 1 O O9 1 0.87405200 0.75643600 0.93708900 1 O O10 1 0.75643600 0.87405200 0.43709000 1 O O11 1 0.12595000 0.24356400 0.06291000 1 O O12 1 0.16340900 0.44783300 0.62472700 1 O O13 1 0.55216800 0.83659100 0.87527200 1 O O14 1 0.83659200 0.55216800 0.37527200 1 O O15 1 0.44783200 0.16340900 0.12472700 1 O O16 1 0.24391500 0.45748600 0.20211400 1 O O17 1 0.54251400 0.75608500 0.29788500 1 O O18 1 0.75608500 0.54251400 0.79788600 1 O O19 1 0.45748500 0.24391500 0.70211400 1 O O20 1 0.11983200 0.90013300 0.03895100 1 O O21 1 0.88016900 0.09986600 0.96104800 1 O O22 1 0.09986700 0.88016800 0.46104900 1 O O23 1 0.90013300 0.11983200 0.53895100 1 " 558314,mp-558314,False,0.06981820464287036,-2.0568721628571427,2002,"# generated using pymatgen data_TaBi4ClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90706400 _cell_length_b 3.90706400 _cell_length_c 14.31735500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBi4ClO8 _chemical_formula_sum 'Ta1 Bi4 Cl1 O8' _cell_volume 218.55655879 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.00000000 1 Bi Bi1 1 0.50000000 0.50000000 0.18318100 1 Bi Bi2 1 0.50000000 0.50000000 0.81681900 1 Bi Bi3 1 0.00000000 0.00000000 0.63996100 1 Bi Bi4 1 0.00000000 0.00000000 0.36003900 1 Cl Cl5 1 0.50000000 0.50000000 0.50000000 1 O O6 1 0.00000000 0.00000000 0.14141200 1 O O7 1 0.00000000 0.50000000 0.28365000 1 O O8 1 0.50000000 0.00000000 0.00000000 1 O O9 1 0.00000000 0.50000000 0.00000000 1 O O10 1 0.50000000 0.00000000 0.28365000 1 O O11 1 0.00000000 0.50000000 0.71635000 1 O O12 1 0.50000000 0.00000000 0.71635000 1 O O13 1 0.00000000 0.00000000 0.85858800 1 " 20001,mp-20001,False,0.0,-0.8544068722222224,2002,"# generated using pymatgen data_SrSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.77025600 _cell_length_b 7.73249200 _cell_length_c 8.11176000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSnPt _chemical_formula_sum 'Sr4 Sn4 Pt4' _cell_volume 299.21010646 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.98134800 0.68246000 1 Sr Sr1 1 0.25000000 0.01865200 0.31754000 1 Sr Sr2 1 0.75000000 0.48134800 0.81754000 1 Sr Sr3 1 0.25000000 0.51865200 0.18246000 1 Sn Sn4 1 0.75000000 0.33758400 0.42502000 1 Sn Sn5 1 0.25000000 0.16241600 0.92502000 1 Sn Sn6 1 0.25000000 0.66241600 0.57498000 1 Sn Sn7 1 0.75000000 0.83758400 0.07498000 1 Pt Pt8 1 0.25000000 0.79813300 0.89372100 1 Pt Pt9 1 0.25000000 0.29813300 0.60627900 1 Pt Pt10 1 0.75000000 0.70186700 0.39372100 1 Pt Pt11 1 0.75000000 0.20186700 0.10627900 1 " 17863,mp-17863,False,0.0008492554761865279,-2.6908782140093046,2002,"# generated using pymatgen data_Mn2Si(P2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.04684618 _cell_length_b 9.04684618 _cell_length_c 12.56241722 _cell_angle_alpha 77.42496100 _cell_angle_beta 77.42496100 _cell_angle_gamma 33.22517039 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2Si(P2O7)2 _chemical_formula_sum 'Mn4 Si2 P8 O28' _cell_volume 548.63610726 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.91048500 0.59679600 0.63119400 1 Mn Mn1 1 0.40320400 0.08951500 0.86880600 1 Mn Mn2 1 0.08951500 0.40320400 0.36880600 1 Mn Mn3 1 0.59679600 0.91048500 0.13119400 1 Si Si4 1 0.85980500 0.14019500 0.75000000 1 Si Si5 1 0.14019500 0.85980500 0.25000000 1 P P6 1 0.70428100 0.02869600 0.41658800 1 P P7 1 0.97130400 0.29571900 0.08341200 1 P P8 1 0.29571900 0.97130400 0.58341200 1 P P9 1 0.02869600 0.70428100 0.91658800 1 P P10 1 0.52706100 0.22670900 0.63449400 1 P P11 1 0.77329100 0.47293900 0.86550600 1 P P12 1 0.47293900 0.77329100 0.36550600 1 P P13 1 0.22670900 0.52706100 0.13449400 1 O O14 1 0.89685800 0.98010100 0.33217800 1 O O15 1 0.01989900 0.10314200 0.16782200 1 O O16 1 0.10314200 0.01989900 0.66782200 1 O O17 1 0.98010100 0.89685800 0.83217800 1 O O18 1 0.16247200 0.23335100 0.54671000 1 O O19 1 0.76664900 0.83752800 0.95329000 1 O O20 1 0.83752800 0.76664900 0.45329000 1 O O21 1 0.23335100 0.16247200 0.04671000 1 O O22 1 0.57171200 0.73937100 0.62692600 1 O O23 1 0.26062900 0.42828800 0.87307400 1 O O24 1 0.42828800 0.26062900 0.37307400 1 O O25 1 0.73937100 0.57171200 0.12692600 1 O O26 1 0.69721000 0.11923000 0.51763400 1 O O27 1 0.88077000 0.30279000 0.98236600 1 O O28 1 0.28535200 0.62471500 0.17968500 1 O O29 1 0.37528500 0.71464800 0.32031500 1 O O30 1 0.71464800 0.37528500 0.82031500 1 O O31 1 0.62471500 0.28535200 0.67968500 1 O O32 1 0.49038600 0.22756900 0.12113000 1 O O33 1 0.77243100 0.50961400 0.37887000 1 O O34 1 0.50961400 0.77243100 0.87887000 1 O O35 1 0.22756900 0.49038600 0.62113000 1 O O36 1 0.37736900 0.00203900 0.29749300 1 O O37 1 0.99796100 0.62263100 0.20250700 1 O O38 1 0.62263100 0.99796100 0.70250700 1 O O39 1 0.00203900 0.37736900 0.79749300 1 O O40 1 0.11923000 0.69721000 0.01763400 1 O O41 1 0.30279000 0.88077000 0.48236600 1 " 1190046,mp-1190046,False,0.0018323143529404007,-2.0655861000000004,2002,"# generated using pymatgen data_Sb2Au(XeF6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67728700 _cell_length_b 7.43756991 _cell_length_c 8.23473011 _cell_angle_alpha 91.02529993 _cell_angle_beta 91.14284224 _cell_angle_gamma 98.06768786 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2Au(XeF6)2 _chemical_formula_sum 'Sb2 Au1 Xe2 F12' _cell_volume 344.12825418 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.48006400 0.72350200 0.74201900 1 Sb Sb1 1 0.51993600 0.27649800 0.25798100 1 Au Au2 1 0.00000000 0.00000000 0.00000000 1 Xe Xe3 1 0.97820000 0.22501200 0.73669000 1 Xe Xe4 1 0.02180000 0.77498800 0.26331000 1 F F5 1 0.65322400 0.84316900 0.94364800 1 F F6 1 0.34677600 0.15683100 0.05635200 1 F F7 1 0.30542500 0.61215900 0.55821700 1 F F8 1 0.69457500 0.38784100 0.44178300 1 F F9 1 0.20382000 0.69747900 0.87520600 1 F F10 1 0.79618000 0.30252100 0.12479400 1 F F11 1 0.55785400 0.49811600 0.81733100 1 F F12 1 0.44214600 0.50188400 0.18266900 1 F F13 1 0.77624400 0.76954800 0.63488400 1 F F14 1 0.22375600 0.23045200 0.36511600 1 F F15 1 0.41346500 0.95976900 0.68876100 1 F F16 1 0.58653500 0.04023100 0.31123900 1 " 24178,mp-24178,False,0.0,-1.5949395156013528,2002,"# generated using pymatgen data_Mn3H2Se3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46156400 _cell_length_b 8.46262857 _cell_length_c 9.12874751 _cell_angle_alpha 65.63018686 _cell_angle_beta 68.89062140 _cell_angle_gamma 68.02033113 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3H2Se3O10 _chemical_formula_sum 'Mn6 H4 Se6 O20' _cell_volume 535.53737738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.82795400 0.69696700 0.42240900 1 Mn Mn1 1 0.17204600 0.30303300 0.57759100 1 Mn Mn2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 0.50000000 0.50000000 0.50000000 1 Mn Mn4 1 0.96379200 0.34256800 0.20054800 1 Mn Mn5 1 0.03620800 0.65743200 0.79945200 1 H H6 1 0.19039000 0.04664500 0.39838700 1 H H7 1 0.80961000 0.95335500 0.60161300 1 H H8 1 0.12648200 0.96921500 0.30198200 1 H H9 1 0.87351800 0.03078500 0.69801800 1 Se Se10 1 0.33511400 0.21861800 0.89937300 1 Se Se11 1 0.66488600 0.78138200 0.10062700 1 Se Se12 1 0.67006300 0.16272000 0.31114600 1 Se Se13 1 0.32993700 0.83728000 0.68885400 1 Se Se14 1 0.79163400 0.42513800 0.78027400 1 Se Se15 1 0.20836600 0.57486200 0.21972600 1 O O16 1 0.14538300 0.07741700 0.30006700 1 O O17 1 0.85461700 0.92258300 0.69993300 1 O O18 1 0.25039700 0.04653200 0.94608100 1 O O19 1 0.74960300 0.95346800 0.05391900 1 O O20 1 0.35856200 0.30581900 0.68443100 1 O O21 1 0.64143800 0.69418100 0.31556900 1 O O22 1 0.15641400 0.38715500 0.96021200 1 O O23 1 0.84358600 0.61284500 0.03978800 1 O O24 1 0.31925400 0.49386800 0.37244700 1 O O25 1 0.68074600 0.50613200 0.62755300 1 O O26 1 0.05573200 0.44488500 0.33536300 1 O O27 1 0.94426800 0.55511500 0.66463700 1 O O28 1 0.06332400 0.77719900 0.24101700 1 O O29 1 0.93667600 0.22280100 0.75898300 1 O O30 1 0.29422100 0.70008800 0.61185500 1 O O31 1 0.70577900 0.29991200 0.38814500 1 O O32 1 0.14645300 0.81790500 0.85715200 1 O O33 1 0.85354700 0.18209500 0.14284800 1 O O34 1 0.26630100 0.04716700 0.54878800 1 O O35 1 0.73369900 0.95283300 0.45121200 1 " 12137,mp-12137,False,0.005928153829787064,-0.26480095800000003,2002,"# generated using pymatgen data_Ca(ZnSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90793373 _cell_length_b 5.90793373 _cell_length_c 5.90793373 _cell_angle_alpha 137.83856912 _cell_angle_beta 137.83856912 _cell_angle_gamma 61.15032755 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca(ZnSi)2 _chemical_formula_sum 'Ca1 Zn2 Si2' _cell_volume 91.87353041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.25000000 0.75000000 0.50000000 1 Zn Zn2 1 0.75000000 0.25000000 0.50000000 1 Si Si3 1 0.61541700 0.61541700 0.00000000 1 Si Si4 1 0.38458300 0.38458300 0.00000000 1 " 629088,mp-629088,False,0.02592531999999892,-1.5115645491964276,2002,"# generated using pymatgen data_Eu2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.13106300 _cell_length_b 6.97736800 _cell_length_c 8.34932227 _cell_angle_alpha 72.21338079 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2GeSe4 _chemical_formula_sum 'Eu4 Ge2 Se8' _cell_volume 395.57209737 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.27763300 0.22609300 0.44433000 1 Eu Eu1 1 0.29441800 0.25120500 0.93701800 1 Eu Eu2 1 0.77763300 0.77390700 0.55567000 1 Eu Eu3 1 0.79441800 0.74879500 0.06298200 1 Ge Ge4 1 0.75182600 0.23344500 0.69451000 1 Ge Ge5 1 0.25182600 0.76655500 0.30549000 1 Se Se6 1 0.52351000 0.98080400 0.25021300 1 Se Se7 1 0.71683700 0.42813300 0.88564600 1 Se Se8 1 0.02351000 0.01919600 0.74978700 1 Se Se9 1 0.70222000 0.42015000 0.40511800 1 Se Se10 1 0.51045200 0.98329400 0.76203000 1 Se Se11 1 0.21683700 0.57186700 0.11435400 1 Se Se12 1 0.20222000 0.57985000 0.59488200 1 Se Se13 1 0.01045200 0.01670600 0.23797000 1 " 31301,mp-31301,False,0.0,-0.2823390585416665,2002,"# generated using pymatgen data_LiSn4Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59197475 _cell_length_b 4.59197475 _cell_length_c 20.94852600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001076 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn4Au3 _chemical_formula_sum 'Li2 Sn8 Au6' _cell_volume 382.54544647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.71243200 1 Li Li1 1 0.33333300 0.66666700 0.21243200 1 Sn Sn2 1 0.00000000 0.00000000 0.79583000 1 Sn Sn3 1 0.00000000 0.00000000 0.29583000 1 Sn Sn4 1 0.00000000 0.00000000 0.52910400 1 Sn Sn5 1 0.00000000 0.00000000 0.02910400 1 Sn Sn6 1 0.66666700 0.33333300 0.12526000 1 Sn Sn7 1 0.33333300 0.66666700 0.62526000 1 Sn Sn8 1 0.66666700 0.33333300 0.40741800 1 Sn Sn9 1 0.33333300 0.66666700 0.90741800 1 Au Au10 1 0.66666700 0.33333300 0.84470600 1 Au Au11 1 0.33333300 0.66666700 0.34470600 1 Au Au12 1 0.66666700 0.33333300 0.98454500 1 Au Au13 1 0.33333300 0.66666700 0.48454500 1 Au Au14 1 0.00000000 0.00000000 0.66493400 1 Au Au15 1 0.00000000 0.00000000 0.16493400 1 " 628758,mp-628758,False,0.004725381388889893,-1.2914741696354166,2002,"# generated using pymatgen data_Eu2Ge2Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.33542800 _cell_length_b 8.51483900 _cell_length_c 12.04841292 _cell_angle_alpha 49.64079069 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Ge2Se5 _chemical_formula_sum 'Eu8 Ge8 Se20' _cell_volume 964.30675901 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.33765300 0.01422100 0.52914500 1 Eu Eu1 1 0.83765300 0.98577900 0.97085500 1 Eu Eu2 1 0.19600900 0.53584400 0.52096200 1 Eu Eu3 1 0.66234700 0.98577900 0.47085500 1 Eu Eu4 1 0.69600900 0.46415600 0.97903800 1 Eu Eu5 1 0.16234700 0.01422100 0.02914500 1 Eu Eu6 1 0.80399100 0.46415600 0.47903800 1 Eu Eu7 1 0.30399100 0.53584400 0.02096200 1 Ge Ge8 1 0.48043900 0.48556000 0.31387300 1 Ge Ge9 1 0.55016400 0.84438100 0.16540300 1 Ge Ge10 1 0.51956100 0.51444000 0.68612700 1 Ge Ge11 1 0.98043800 0.51444000 0.18612700 1 Ge Ge12 1 0.94983600 0.84438100 0.66540300 1 Ge Ge13 1 0.44983600 0.15561900 0.83459700 1 Ge Ge14 1 0.05016400 0.15561900 0.33459700 1 Ge Ge15 1 0.01956100 0.48556000 0.81387300 1 Se Se16 1 0.49304500 0.68391700 0.78514000 1 Se Se17 1 0.09447700 0.10163200 0.55919900 1 Se Se18 1 0.00695500 0.68391700 0.28514000 1 Se Se19 1 0.20989600 0.06034800 0.27719600 1 Se Se20 1 0.56056900 0.24522800 0.54734900 1 Se Se21 1 0.28352800 0.51717900 0.29330000 1 Se Se22 1 0.70989600 0.93965200 0.22280400 1 Se Se23 1 0.93943100 0.24522800 0.04734900 1 Se Se24 1 0.06056900 0.75477200 0.95265100 1 Se Se25 1 0.40552300 0.10163200 0.05919900 1 Se Se26 1 0.79010400 0.93965200 0.72280400 1 Se Se27 1 0.71647200 0.48282100 0.70670000 1 Se Se28 1 0.21647200 0.51717900 0.79330000 1 Se Se29 1 0.29010400 0.06034800 0.77719600 1 Se Se30 1 0.90552300 0.89836800 0.44080100 1 Se Se31 1 0.78352800 0.48282100 0.20670000 1 Se Se32 1 0.99304500 0.31608300 0.71486000 1 Se Se33 1 0.43943100 0.75477200 0.45265100 1 Se Se34 1 0.50695500 0.31608300 0.21486000 1 Se Se35 1 0.59447700 0.89836800 0.94080100 1 " 628742,mp-628742,False,0.0,-0.47047173228116723,2002,"# generated using pymatgen data_Cs5Sb8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.66038300 _cell_length_b 7.47068100 _cell_length_c 28.21043586 _cell_angle_alpha 83.34362840 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5Sb8 _chemical_formula_sum 'Cs20 Sb32' _cell_volume 2440.87422402 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.57090700 0.47680800 0.42613800 1 Cs Cs1 1 0.39692400 0.74252500 0.97871100 1 Cs Cs2 1 0.80751200 0.23617000 0.69010600 1 Cs Cs3 1 0.60307600 0.25747500 0.02128900 1 Cs Cs4 1 0.53645600 0.71350100 0.25761200 1 Cs Cs5 1 0.19248800 0.76383000 0.30989400 1 Cs Cs6 1 0.81391000 0.97437500 0.37774500 1 Cs Cs7 1 0.96354400 0.71350100 0.75761200 1 Cs Cs8 1 0.68609000 0.97437500 0.87774500 1 Cs Cs9 1 0.69248800 0.23617000 0.19010600 1 Cs Cs10 1 0.18609000 0.02562500 0.62225500 1 Cs Cs11 1 0.31391000 0.02562500 0.12225500 1 Cs Cs12 1 0.46354400 0.28649900 0.74238800 1 Cs Cs13 1 0.30751200 0.76383000 0.80989400 1 Cs Cs14 1 0.92909300 0.47680800 0.92613800 1 Cs Cs15 1 0.10307600 0.74252500 0.47871100 1 Cs Cs16 1 0.42909300 0.52319200 0.57386200 1 Cs Cs17 1 0.89692400 0.25747500 0.52128900 1 Cs Cs18 1 0.07090700 0.52319200 0.07386200 1 Cs Cs19 1 0.03645600 0.28649900 0.24238800 1 Sb Sb20 1 0.69998500 0.48472400 0.81649300 1 Sb Sb21 1 0.75233200 0.76092100 0.52439100 1 Sb Sb22 1 0.14219200 0.30470100 0.83703200 1 Sb Sb23 1 0.12926700 0.19528600 0.74411300 1 Sb Sb24 1 0.63910000 0.80851600 0.11281800 1 Sb Sb25 1 0.52490000 0.01326700 0.62530600 1 Sb Sb26 1 0.64219200 0.69529900 0.66296800 1 Sb Sb27 1 0.59699900 0.06094000 0.52762800 1 Sb Sb28 1 0.19998500 0.51527600 0.68350700 1 Sb Sb29 1 0.97510000 0.01326700 0.12530600 1 Sb Sb30 1 0.13910000 0.19148400 0.38718200 1 Sb Sb31 1 0.80001500 0.48472400 0.31649300 1 Sb Sb32 1 0.37073300 0.19528600 0.24411300 1 Sb Sb33 1 0.30001500 0.51527600 0.18350700 1 Sb Sb34 1 0.47510000 0.98673300 0.37469400 1 Sb Sb35 1 0.03910500 0.53134300 0.60891100 1 Sb Sb36 1 0.25233200 0.23907900 0.97560900 1 Sb Sb37 1 0.24766800 0.23907900 0.47560900 1 Sb Sb38 1 0.86090000 0.80851600 0.61281800 1 Sb Sb39 1 0.85780800 0.69529900 0.16296800 1 Sb Sb40 1 0.62926700 0.80471400 0.75588700 1 Sb Sb41 1 0.87073300 0.80471400 0.25588700 1 Sb Sb42 1 0.40300100 0.93906000 0.47237200 1 Sb Sb43 1 0.46089500 0.53134300 0.10891100 1 Sb Sb44 1 0.90300100 0.06094000 0.02762800 1 Sb Sb45 1 0.53910500 0.46865700 0.89108900 1 Sb Sb46 1 0.02490000 0.98673300 0.87469400 1 Sb Sb47 1 0.09699900 0.93906000 0.97237200 1 Sb Sb48 1 0.36090000 0.19148400 0.88718200 1 Sb Sb49 1 0.96089500 0.46865700 0.39108900 1 Sb Sb50 1 0.74766800 0.76092100 0.02439100 1 Sb Sb51 1 0.35780800 0.30470100 0.33703200 1 " 31281,mp-31281,False,0.0,-0.7410963288888893,2002,"# generated using pymatgen data_SrSnAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89710000 _cell_length_b 8.39972700 _cell_length_c 23.74859700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSnAu _chemical_formula_sum 'Sr12 Sn12 Au12' _cell_volume 976.88198700 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.21189200 0.49785600 1 Sr Sr1 1 0.25000000 0.79119500 0.16607600 1 Sr Sr2 1 0.25000000 0.78810800 0.50214400 1 Sr Sr3 1 0.25000000 0.79281900 0.83321000 1 Sr Sr4 1 0.25000000 0.70718100 0.33321000 1 Sr Sr5 1 0.75000000 0.20880500 0.83392400 1 Sr Sr6 1 0.75000000 0.28810800 0.99785600 1 Sr Sr7 1 0.75000000 0.29281900 0.66679000 1 Sr Sr8 1 0.75000000 0.29119500 0.33392400 1 Sr Sr9 1 0.25000000 0.70880500 0.66607600 1 Sr Sr10 1 0.25000000 0.71189200 0.00214400 1 Sr Sr11 1 0.75000000 0.20718100 0.16679000 1 Sn Sn12 1 0.25000000 0.41411000 0.56595000 1 Sn Sn13 1 0.25000000 0.08369000 0.39819200 1 Sn Sn14 1 0.25000000 0.08589000 0.06595000 1 Sn Sn15 1 0.25000000 0.41631000 0.89819200 1 Sn Sn16 1 0.75000000 0.58369000 0.10180800 1 Sn Sn17 1 0.25000000 0.41778800 0.76898000 1 Sn Sn18 1 0.75000000 0.58221200 0.23102000 1 Sn Sn19 1 0.75000000 0.58589000 0.43405000 1 Sn Sn20 1 0.75000000 0.91411000 0.93405000 1 Sn Sn21 1 0.25000000 0.08221200 0.26898000 1 Sn Sn22 1 0.75000000 0.91631000 0.60180800 1 Sn Sn23 1 0.75000000 0.91778800 0.73102000 1 Au Au24 1 0.25000000 0.08687800 0.59378500 1 Au Au25 1 0.25000000 0.08690400 0.73879800 1 Au Au26 1 0.75000000 0.58687800 0.90621500 1 Au Au27 1 0.75000000 0.91312200 0.40621500 1 Au Au28 1 0.75000000 0.58409400 0.56698300 1 Au Au29 1 0.75000000 0.58690400 0.76120200 1 Au Au30 1 0.25000000 0.41590600 0.43301700 1 Au Au31 1 0.25000000 0.41309600 0.23879800 1 Au Au32 1 0.75000000 0.91590600 0.06698300 1 Au Au33 1 0.25000000 0.41312200 0.09378500 1 Au Au34 1 0.25000000 0.08409400 0.93301700 1 Au Au35 1 0.75000000 0.91309600 0.26120200 1 " 558368,mp-558368,False,0.007642302499996312,-0.7092322351488097,2002,"# generated using pymatgen data_AgBi2S3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02846300 _cell_length_b 7.85124200 _cell_length_c 10.91463812 _cell_angle_alpha 77.11916161 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBi2S3Cl _chemical_formula_sum 'Ag2 Bi4 S6 Cl2' _cell_volume 336.52594670 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.25000000 0.94114400 0.40631000 1 Ag Ag1 1 0.75000000 0.05885600 0.59369000 1 Bi Bi2 1 0.25000000 0.45917600 0.34589400 1 Bi Bi3 1 0.75000000 0.54082400 0.65410600 1 Bi Bi4 1 0.75000000 0.18700400 0.07288700 1 Bi Bi5 1 0.25000000 0.81299600 0.92711300 1 S S6 1 0.25000000 0.95950800 0.14583500 1 S S7 1 0.75000000 0.68224700 0.41359000 1 S S8 1 0.25000000 0.31775300 0.58641000 1 S S9 1 0.75000000 0.04049200 0.85416500 1 S S10 1 0.75000000 0.19995300 0.33819000 1 S S11 1 0.25000000 0.80004700 0.66181000 1 Cl Cl12 1 0.25000000 0.40430300 0.89794400 1 Cl Cl13 1 0.75000000 0.59569700 0.10205600 1 " 31278,mp-31278,False,0.0,-0.5237657829999999,2002,"# generated using pymatgen data_Ca3(Bi2Pd)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23945700 _cell_length_b 10.96984500 _cell_length_c 17.22676700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3(Bi2Pd)4 _chemical_formula_sum 'Ca6 Bi16 Pd8' _cell_volume 801.15123328 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.00000000 0.50000000 1 Ca Ca1 1 0.50000000 0.50000000 0.00000000 1 Ca Ca2 1 0.50000000 0.85823100 0.19891200 1 Ca Ca3 1 0.50000000 0.14176900 0.80108800 1 Ca Ca4 1 0.50000000 0.35823100 0.30108800 1 Ca Ca5 1 0.50000000 0.64176900 0.69891200 1 Bi Bi6 1 0.00000000 0.11016800 0.21350800 1 Bi Bi7 1 0.00000000 0.88983200 0.78649200 1 Bi Bi8 1 0.00000000 0.61016800 0.28649200 1 Bi Bi9 1 0.00000000 0.38983200 0.71350800 1 Bi Bi10 1 0.00000000 0.39317700 0.14252800 1 Bi Bi11 1 0.00000000 0.60682300 0.85747200 1 Bi Bi12 1 0.00000000 0.89317700 0.35747200 1 Bi Bi13 1 0.00000000 0.10682300 0.64252800 1 Bi Bi14 1 0.50000000 0.12966000 0.03877800 1 Bi Bi15 1 0.50000000 0.87034000 0.96122200 1 Bi Bi16 1 0.50000000 0.62966000 0.46122200 1 Bi Bi17 1 0.50000000 0.37034000 0.53877800 1 Bi Bi18 1 0.00000000 0.69545700 0.08566800 1 Bi Bi19 1 0.00000000 0.30454300 0.91433200 1 Bi Bi20 1 0.00000000 0.19545700 0.41433200 1 Bi Bi21 1 0.00000000 0.80454300 0.58566800 1 Pd Pd22 1 0.00000000 0.95357500 0.07812500 1 Pd Pd23 1 0.00000000 0.04642500 0.92187500 1 Pd Pd24 1 0.00000000 0.45357500 0.42187500 1 Pd Pd25 1 0.00000000 0.54642500 0.57812500 1 Pd Pd26 1 0.50000000 0.56992700 0.17549700 1 Pd Pd27 1 0.50000000 0.43007300 0.82450300 1 Pd Pd28 1 0.50000000 0.06992700 0.32450300 1 Pd Pd29 1 0.50000000 0.93007300 0.67549700 1 " 31277,mp-31277,False,0.0,-0.20481942750000073,2002,"# generated using pymatgen data_Sn4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.46145789 _cell_length_b 12.46145789 _cell_length_c 12.46145789 _cell_angle_alpha 150.15751512 _cell_angle_beta 150.15751512 _cell_angle_gamma 42.71023707 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn4Ir _chemical_formula_sum 'Sn16 Ir4' _cell_volume 477.96902040 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.98601100 0.48676700 0.84679600 1 Sn Sn1 1 0.36078500 0.86002900 0.84679600 1 Sn Sn2 1 0.01323300 0.51398900 0.15320400 1 Sn Sn3 1 0.26398900 0.61078500 0.00075600 1 Sn Sn4 1 0.11002900 0.11078500 0.34679600 1 Sn Sn5 1 0.86078500 0.01398900 0.50075600 1 Sn Sn6 1 0.51323300 0.36002900 0.49924400 1 Sn Sn7 1 0.13997100 0.98676700 0.50075600 1 Sn Sn8 1 0.48601100 0.63921500 0.49924400 1 Sn Sn9 1 0.73676700 0.73601100 0.34679600 1 Sn Sn10 1 0.38921500 0.38997100 0.65320400 1 Sn Sn11 1 0.76398900 0.76323300 0.65320400 1 Sn Sn12 1 0.63997100 0.13921500 0.15320400 1 Sn Sn13 1 0.88921500 0.23601100 0.99924400 1 Sn Sn14 1 0.23676700 0.88997100 0.00075600 1 Sn Sn15 1 0.61002900 0.26323300 0.99924400 1 Ir Ir16 1 0.50000000 0.00000000 0.50000000 1 Ir Ir17 1 0.75000000 0.75000000 0.00000000 1 Ir Ir18 1 0.25000000 0.25000000 0.00000000 1 Ir Ir19 1 0.00000000 0.50000000 0.50000000 1 " 4574,mp-4574,False,0.0,-3.2070739883333332,2002,"# generated using pymatgen data_YbTaO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58313800 _cell_length_b 5.05917600 _cell_length_c 5.52807324 _cell_angle_alpha 84.34325453 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbTaO4 _chemical_formula_sum 'Yb2 Ta2 O8' _cell_volume 155.38599549 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.77378400 0.00000000 0.75000000 1 Yb Yb1 1 0.22621600 0.00000000 0.25000000 1 Ta Ta2 1 0.71171500 0.50000000 0.25000000 1 Ta Ta3 1 0.28828500 0.50000000 0.75000000 1 O O4 1 0.56136900 0.28058700 0.01587000 1 O O5 1 0.56136900 0.71941300 0.48413000 1 O O6 1 0.43863100 0.71941300 0.98413000 1 O O7 1 0.43863100 0.28058700 0.51587000 1 O O8 1 0.08158000 0.74942900 0.59765500 1 O O9 1 0.08158000 0.25057100 0.90234500 1 O O10 1 0.91842000 0.25057100 0.40234500 1 O O11 1 0.91842000 0.74942900 0.09765500 1 " 24752,mp-24752,False,0.014070791382113867,-1.681478996747968,2002,"# generated using pymatgen data_MgFe2P2(HO)18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39630700 _cell_length_b 7.27747535 _cell_length_c 10.33623625 _cell_angle_alpha 97.66260545 _cell_angle_beta 101.33520405 _cell_angle_gamma 111.05234603 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgFe2P2(HO)18 _chemical_formula_sum 'Mg1 Fe2 P2 H18 O18' _cell_volume 362.09309197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.50000000 0.00000000 0.50000000 1 Fe Fe2 1 0.50000000 0.50000000 0.50000000 1 P P3 1 0.98073900 0.07289900 0.32679400 1 P P4 1 0.01926100 0.92710100 0.67320600 1 H H5 1 0.90408200 0.42577900 0.73351000 1 H H6 1 0.09591800 0.57422100 0.26649000 1 H H7 1 0.07744600 0.64860100 0.81730600 1 H H8 1 0.92255400 0.35139900 0.18269400 1 H H9 1 0.53799500 0.01275800 0.12106800 1 H H10 1 0.68597600 0.03867000 0.79617800 1 H H11 1 0.16517000 0.38613100 0.94540300 1 H H12 1 0.83483000 0.61386900 0.05459700 1 H H13 1 0.32246900 0.40169800 0.09480700 1 H H14 1 0.67753100 0.59830200 0.90519300 1 H H15 1 0.69210500 0.51260900 0.26826700 1 H H16 1 0.30789500 0.48739100 0.73173300 1 H H17 1 0.61002600 0.69618500 0.31595700 1 H H18 1 0.38997400 0.30381500 0.68404300 1 H H19 1 0.84361800 0.32449100 0.48230100 1 H H20 1 0.15638200 0.67550900 0.51769900 1 H H21 1 0.46200500 0.98724200 0.87893200 1 H H22 1 0.31402400 0.96133000 0.20382200 1 O O23 1 0.23357100 0.31021200 0.00546300 1 O O24 1 0.66178800 0.02965400 0.88827700 1 O O25 1 0.33821200 0.97034600 0.11172300 1 O O26 1 0.92654200 0.49081200 0.19540100 1 O O27 1 0.07345800 0.50918800 0.80459900 1 O O28 1 0.45488000 0.45536700 0.69780100 1 O O29 1 0.66800200 0.29833000 0.50766900 1 O O30 1 0.33199800 0.70167000 0.49233100 1 O O31 1 0.71225300 0.94799300 0.36414800 1 O O32 1 0.28774700 0.05200700 0.63585200 1 O O33 1 0.09504400 0.90516000 0.82124200 1 O O34 1 0.90495600 0.09484000 0.17875800 1 O O35 1 0.88360700 0.71396500 0.57604000 1 O O36 1 0.11639300 0.28603500 0.42396000 1 O O37 1 0.82096200 0.03841000 0.65883500 1 O O38 1 0.17903800 0.96159000 0.34116500 1 O O39 1 0.76642900 0.68978800 0.99453700 1 O O40 1 0.54512000 0.54463300 0.30219900 1 " 558650,mp-558650,False,0.0,-2.486240376444444,2002,"# generated using pymatgen data_UCu2(PO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71856446 _cell_length_b 7.71856446 _cell_length_c 5.08973513 _cell_angle_alpha 74.88156340 _cell_angle_beta 74.88156340 _cell_angle_gamma 44.34919856 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCu2(PO5)2 _chemical_formula_sum 'U1 Cu2 P2 O10' _cell_volume 203.38413226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1 Cu Cu2 1 0.50000000 0.00000000 0.50000000 1 P P3 1 0.35035800 0.35035800 0.92166500 1 P P4 1 0.64964200 0.64964200 0.07833500 1 O O5 1 0.28098600 0.28098600 0.22424800 1 O O6 1 0.62999000 0.19326600 0.87269000 1 O O7 1 0.71901400 0.71901400 0.77575200 1 O O8 1 0.19326600 0.62999000 0.87269000 1 O O9 1 0.09004900 0.09004900 0.66335100 1 O O10 1 0.90995100 0.90995100 0.33664900 1 O O11 1 0.71628400 0.71628400 0.27755100 1 O O12 1 0.37001000 0.80673400 0.12731000 1 O O13 1 0.80673400 0.37001000 0.12731000 1 O O14 1 0.28371600 0.28371600 0.72244900 1 " 24741,mp-24741,False,0.0,-1.57282804875,2002,"# generated using pymatgen data_ScH3NCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15717400 _cell_length_b 9.33844384 _cell_length_c 9.44410532 _cell_angle_alpha 72.37690856 _cell_angle_beta 77.28216774 _cell_angle_gamma 80.12740455 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH3NCl3 _chemical_formula_sum 'Sc4 H12 N4 Cl12' _cell_volume 583.09044931 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.91720200 0.30581000 0.06076900 1 Sc Sc1 1 0.08279800 0.69419000 0.93923100 1 Sc Sc2 1 0.59997200 0.19174200 0.44789100 1 Sc Sc3 1 0.40002800 0.80825800 0.55210900 1 H H4 1 0.29925500 0.41559400 0.51417200 1 H H5 1 0.70074500 0.58440600 0.48582800 1 H H6 1 0.19352000 0.27917000 0.49993800 1 H H7 1 0.80648000 0.72083000 0.50006200 1 H H8 1 0.27264400 0.26143800 0.65593300 1 H H9 1 0.72735600 0.73856200 0.34406700 1 H H10 1 0.57171600 0.23641100 0.00764300 1 H H11 1 0.42828400 0.76358900 0.99235700 1 H H12 1 0.72915200 0.24626200 0.85042400 1 H H13 1 0.27084800 0.75373800 0.14957600 1 H H14 1 0.73928600 0.09398000 0.99429400 1 H H15 1 0.26071400 0.90602000 0.00570600 1 N N16 1 0.30558200 0.29967500 0.53991100 1 N N17 1 0.28559700 0.78969000 0.03371300 1 N N18 1 0.71440300 0.21031000 0.96628700 1 N N19 1 0.69441800 0.70032500 0.46008900 1 Cl Cl20 1 0.90606500 0.09028000 0.29673500 1 Cl Cl21 1 0.41468300 0.04697900 0.33953000 1 Cl Cl22 1 0.19598000 0.18145800 0.93594100 1 Cl Cl23 1 0.80402000 0.81854200 0.06405900 1 Cl Cl24 1 0.75984400 0.30774900 0.57471100 1 Cl Cl25 1 0.24015600 0.69225100 0.42528900 1 Cl Cl26 1 0.89612200 0.54233800 0.84580900 1 Cl Cl27 1 0.10387800 0.45766200 0.15419100 1 Cl Cl28 1 0.39564100 0.59115000 0.78691200 1 Cl Cl29 1 0.09393500 0.90972000 0.70326500 1 Cl Cl30 1 0.60435900 0.40885000 0.21308800 1 Cl Cl31 1 0.58531700 0.95302100 0.66047000 1 " 31302,mp-31302,False,0.07472166550000114,-1.7408015276,2002,"# generated using pymatgen data_KCO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.09566600 _cell_length_b 7.30505800 _cell_length_c 8.54106088 _cell_angle_alpha 68.65409126 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCO3 _chemical_formula_sum 'K8 C8 O24' _cell_volume 644.80000845 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.15898000 0.71670600 0.29966800 1 K K1 1 0.65898000 0.78329400 0.70033200 1 K K2 1 0.84102000 0.28329400 0.70033200 1 K K3 1 0.34102000 0.21670600 0.29966800 1 K K4 1 0.90848000 0.30090000 0.19742500 1 K K5 1 0.40848000 0.19910000 0.80257500 1 K K6 1 0.09152000 0.69910000 0.80257500 1 K K7 1 0.59152000 0.80090000 0.19742500 1 C C8 1 0.12944500 0.27479300 0.55455600 1 C C9 1 0.37550200 0.67217400 0.96185700 1 C C10 1 0.87550200 0.82782600 0.03814300 1 C C11 1 0.62449800 0.32782600 0.03814300 1 C C12 1 0.12449800 0.17217400 0.96185700 1 C C13 1 0.37055500 0.77479300 0.55455600 1 C C14 1 0.87055500 0.72520700 0.44544400 1 C C15 1 0.62944500 0.22520700 0.44544400 1 O O16 1 0.15732400 0.07264500 0.85065700 1 O O17 1 0.65732400 0.42735500 0.14934300 1 O O18 1 0.84267600 0.92735500 0.14934300 1 O O19 1 0.34267600 0.57264500 0.85065700 1 O O20 1 0.07749800 0.12783500 0.69918600 1 O O21 1 0.57749800 0.37216500 0.30081400 1 O O22 1 0.92250200 0.87216500 0.30081400 1 O O23 1 0.42250200 0.62783500 0.69918600 1 O O24 1 0.44581600 0.81859600 0.43683100 1 O O25 1 0.04029600 0.29358900 0.92235200 1 O O26 1 0.54029600 0.20641100 0.07764800 1 O O27 1 0.95970400 0.70641100 0.07764800 1 O O28 1 0.23335300 0.33716300 0.56081100 1 O O29 1 0.73335300 0.16283700 0.43918900 1 O O30 1 0.76664700 0.66283700 0.43918900 1 O O31 1 0.26664700 0.83716300 0.56081100 1 O O32 1 0.45970400 0.79358900 0.92235200 1 O O33 1 0.05418400 0.31859600 0.43683100 1 O O34 1 0.55418400 0.18140400 0.56316900 1 O O35 1 0.94581600 0.68140400 0.56316900 1 O O36 1 0.19299100 0.11230000 0.08736300 1 O O37 1 0.69299100 0.38770000 0.91263700 1 O O38 1 0.80700900 0.88770000 0.91263700 1 O O39 1 0.30700900 0.61230000 0.08736300 1 " 11017,mp-11017,False,0.09872900218181346,-1.0249704161818192,2002,"# generated using pymatgen data_KCd(NO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45178029 _cell_length_b 5.45178029 _cell_length_c 5.45178016 _cell_angle_alpha 90.78219256 _cell_angle_beta 90.78219256 _cell_angle_gamma 90.78220308 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCd(NO2)3 _chemical_formula_sum 'K1 Cd1 N3 O6' _cell_volume 161.99159465 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.63093000 0.63093000 0.63093000 1 Cd Cd1 1 0.11025100 0.11025100 0.11025100 1 N N2 1 0.56513500 0.17069300 0.12242500 1 N N3 1 0.12242500 0.56513500 0.17069300 1 N N4 1 0.17069300 0.12242500 0.56513500 1 O O5 1 0.32273600 0.68169000 0.17295400 1 O O6 1 0.68169000 0.17295400 0.32273600 1 O O7 1 0.15888800 0.92955600 0.69247600 1 O O8 1 0.92955600 0.69247600 0.15888800 1 O O9 1 0.69247600 0.15888800 0.92955600 1 O O10 1 0.17295400 0.32273600 0.68169000 1 " 11016,mp-11016,False,0.08752488149999849,-1.0337929865909083,2002,"# generated using pymatgen data_RbCd(NO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50033653 _cell_length_b 5.50033653 _cell_length_c 5.50033679 _cell_angle_alpha 90.55586864 _cell_angle_beta 90.55586864 _cell_angle_gamma 90.55586766 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCd(NO2)3 _chemical_formula_sum 'Rb1 Cd1 N3 O6' _cell_volume 166.38190300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.54483000 0.54483000 0.54483000 1 Cd Cd1 1 0.01311500 0.01311500 0.01311500 1 N N2 1 0.46743300 0.06825900 0.02916700 1 N N3 1 0.02916700 0.46743300 0.06825900 1 N N4 1 0.06825900 0.02916700 0.46743300 1 O O5 1 0.22848700 0.58010400 0.06806600 1 O O6 1 0.58010400 0.06806600 0.22848700 1 O O7 1 0.06034800 0.83910000 0.59652300 1 O O8 1 0.83910000 0.59652300 0.06034800 1 O O9 1 0.59652300 0.06034800 0.83910000 1 O O10 1 0.06806600 0.22848700 0.58010400 1 " 30314,mp-30314,False,0.000177913571430377,-1.751164844408867,2002,"# generated using pymatgen data_Cs2PdCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63552097 _cell_length_b 7.63552097 _cell_length_c 9.48393600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.02734723 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PdCl4 _chemical_formula_sum 'Cs4 Pd2 Cl8' _cell_volume 552.92460103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.49679900 0.00591500 0.75000000 1 Cs Cs1 1 0.50320100 0.99408500 0.25000000 1 Cs Cs2 1 0.00591500 0.49679900 0.75000000 1 Cs Cs3 1 0.99408500 0.50320100 0.25000000 1 Pd Pd4 1 0.00000000 0.00000000 0.50000000 1 Pd Pd5 1 0.00000000 0.00000000 0.00000000 1 Cl Cl6 1 0.78367700 0.78367700 0.99372600 1 Cl Cl7 1 0.21632300 0.21632300 0.49372600 1 Cl Cl8 1 0.78367700 0.78367700 0.50627400 1 Cl Cl9 1 0.21632300 0.21632300 0.00627400 1 Cl Cl10 1 0.78371900 0.21628100 0.50000000 1 Cl Cl11 1 0.21628100 0.78371900 0.00000000 1 Cl Cl12 1 0.78371900 0.21628100 0.00000000 1 Cl Cl13 1 0.21628100 0.78371900 0.50000000 1 " 766175,mp-766175,False,0.0,-2.5207340715555566,2002,"# generated using pymatgen data_RbInBP2HO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.41669500 _cell_length_b 8.45356733 _cell_length_c 8.60066151 _cell_angle_alpha 87.38846686 _cell_angle_beta 80.51740294 _cell_angle_gamma 86.71324095 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbInBP2HO9 _chemical_formula_sum 'Rb2 In2 B2 P4 H2 O18' _cell_volume 387.54639361 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.27816400 0.16963600 0.38264400 1 Rb Rb1 1 0.72183600 0.83036400 0.61735600 1 In In2 1 0.27493900 0.68897100 0.30006500 1 In In3 1 0.72506100 0.31102900 0.69993500 1 B B4 1 0.10889100 0.77135200 0.94116400 1 B B5 1 0.89110900 0.22864800 0.05883600 1 P P6 1 0.19280400 0.08120300 0.80899800 1 P P7 1 0.21807800 0.56865100 0.69211900 1 P P8 1 0.78192200 0.43134900 0.30788100 1 P P9 1 0.80719600 0.91879700 0.19100200 1 H H10 1 0.41224800 0.62938200 0.98323200 1 H H11 1 0.58775200 0.37061800 0.01676800 1 O O12 1 0.02596600 0.90303100 0.28551700 1 O O13 1 0.07819400 0.42822100 0.65270100 1 O O14 1 0.04512600 0.65853900 0.83031200 1 O O15 1 0.27460300 0.69049900 0.04465400 1 O O16 1 0.12812500 0.17259400 0.96612000 1 O O17 1 0.26556700 0.69110500 0.55139800 1 O O18 1 0.24902300 0.90230200 0.85167500 1 O O19 1 0.52965700 0.48189800 0.25078600 1 O O20 1 0.43757700 0.13739800 0.71322800 1 O O21 1 0.56242300 0.86260200 0.28677200 1 O O22 1 0.47034300 0.51810200 0.74921400 1 O O23 1 0.75097700 0.09769800 0.14832500 1 O O24 1 0.73443300 0.30889500 0.44860200 1 O O25 1 0.87187500 0.82740600 0.03388000 1 O O26 1 0.72539700 0.30950100 0.95534600 1 O O27 1 0.95487400 0.34146100 0.16968800 1 O O28 1 0.92180600 0.57177900 0.34729900 1 O O29 1 0.97403400 0.09696900 0.71448300 1 " 600152,mp-600152,False,0.18542641315476072,-1.154794994642858,2002,"# generated using pymatgen data_FeHC2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.19612200 _cell_length_b 3.39311400 _cell_length_c 8.79410421 _cell_angle_alpha 77.62880217 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeHC2O3 _chemical_formula_sum 'Fe4 H4 C8 O12' _cell_volume 297.18157889 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.11266600 0.30834300 0.41991900 1 Fe Fe1 1 0.38733400 0.30834300 0.91991900 1 Fe Fe2 1 0.88733400 0.69165700 0.58008100 1 Fe Fe3 1 0.61266600 0.69165700 0.08008100 1 H H4 1 0.14805200 0.66588500 0.66391300 1 H H5 1 0.35194800 0.66588500 0.16391300 1 H H6 1 0.85194800 0.33411500 0.33608700 1 H H7 1 0.64805200 0.33411500 0.83608700 1 C C8 1 0.94953500 0.07486100 0.89502700 1 C C9 1 0.55046500 0.07486100 0.39502700 1 C C10 1 0.41594000 0.14238400 0.44598500 1 C C11 1 0.58406000 0.85761600 0.55401500 1 C C12 1 0.91594000 0.85761600 0.05401500 1 C C13 1 0.44953500 0.92513900 0.60497300 1 C C14 1 0.05046500 0.92513900 0.10497300 1 C C15 1 0.08406000 0.14238400 0.94598500 1 O O16 1 0.38733000 0.84026600 0.73299600 1 O O17 1 0.11267000 0.84026600 0.23299600 1 O O18 1 0.68355800 0.68155000 0.62262400 1 O O19 1 0.31644200 0.31845000 0.37737600 1 O O20 1 0.88733000 0.15973400 0.76700400 1 O O21 1 0.61267000 0.15973400 0.26700400 1 O O22 1 0.40228400 0.73654800 0.06630400 1 O O23 1 0.59771600 0.26345200 0.93369600 1 O O24 1 0.09771600 0.73654800 0.56630400 1 O O25 1 0.90228400 0.26345200 0.43369600 1 O O26 1 0.81644200 0.68155000 0.12262400 1 O O27 1 0.18355800 0.31845000 0.87737600 1 " 10767,mp-10767,False,0.0,-2.795254285042692,2002,"# generated using pymatgen data_CsK2Yb(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82578765 _cell_length_b 5.82578765 _cell_length_c 7.81361300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999602 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsK2Yb(PO4)2 _chemical_formula_sum 'Cs1 K2 Yb1 P2 O8' _cell_volume 229.66343037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.50000000 1 K K1 1 0.66666700 0.33333300 0.79048000 1 K K2 1 0.33333300 0.66666700 0.20952000 1 Yb Yb3 1 0.00000000 0.00000000 0.00000000 1 P P4 1 0.33333300 0.66666700 0.76474100 1 P P5 1 0.66666700 0.33333300 0.23525900 1 O O6 1 0.66666700 0.33333300 0.43344200 1 O O7 1 0.33333300 0.66666700 0.56655800 1 O O8 1 0.81198100 0.18801900 0.16832400 1 O O9 1 0.81198100 0.62396200 0.16832400 1 O O10 1 0.37603800 0.18801900 0.16832400 1 O O11 1 0.62396200 0.81198100 0.83167600 1 O O12 1 0.18801900 0.81198100 0.83167600 1 O O13 1 0.18801900 0.37603800 0.83167600 1 " 559237,mp-559237,False,0.0,-1.8100111948214297,2002,"# generated using pymatgen data_Nd3Si2S8Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.81568033 _cell_length_b 8.81568033 _cell_length_c 10.95571511 _cell_angle_alpha 82.96722600 _cell_angle_beta 82.96722600 _cell_angle_gamma 52.17585636 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3Si2S8Br _chemical_formula_sum 'Nd6 Si4 S16 Br2' _cell_volume 666.26819213 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.92568900 0.68008500 0.18384400 1 Nd Nd1 1 0.68008500 0.92568900 0.68384400 1 Nd Nd2 1 0.31991500 0.07431100 0.31615600 1 Nd Nd3 1 0.38750500 0.61249500 0.75000000 1 Nd Nd4 1 0.07431100 0.31991500 0.81615600 1 Nd Nd5 1 0.61249500 0.38750500 0.25000000 1 Si Si6 1 0.37500000 0.30584600 0.02907600 1 Si Si7 1 0.69415400 0.62500000 0.47092400 1 Si Si8 1 0.62500000 0.69415400 0.97092400 1 Si Si9 1 0.30584600 0.37500000 0.52907600 1 S S10 1 0.60392700 0.10562500 0.14480600 1 S S11 1 0.72420200 0.40902300 0.95395300 1 S S12 1 0.89437500 0.39607300 0.35519400 1 S S13 1 0.40902300 0.72420200 0.45395300 1 S S14 1 0.59097700 0.27579800 0.54604700 1 S S15 1 0.85437100 0.71235300 0.91432200 1 S S16 1 0.74187500 0.55404900 0.66196100 1 S S17 1 0.10562500 0.60392700 0.64480600 1 S S18 1 0.25812500 0.44595100 0.33803900 1 S S19 1 0.44595100 0.25812500 0.83803900 1 S S20 1 0.71235300 0.85437100 0.41432200 1 S S21 1 0.14562900 0.28764700 0.08567800 1 S S22 1 0.27579800 0.59097700 0.04604700 1 S S23 1 0.39607300 0.89437500 0.85519400 1 S S24 1 0.28764700 0.14562900 0.58567800 1 S S25 1 0.55404900 0.74187500 0.16196100 1 Br Br26 1 0.99532600 0.00467400 0.75000000 1 Br Br27 1 0.00467400 0.99532600 0.25000000 1 " 10772,mp-10772,False,0.02217394083333346,-2.73661290625,2002,"# generated using pymatgen data_CeAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26654200 _cell_length_b 6.83103400 _cell_length_c 8.41905426 _cell_angle_alpha 53.57661636 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAsO4 _chemical_formula_sum 'Ce4 As4 O16' _cell_volume 336.26788466 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.15189400 0.18618600 0.21607200 1 Ce Ce1 1 0.34810600 0.18618600 0.71607200 1 Ce Ce2 1 0.65189400 0.81381400 0.28392800 1 Ce Ce3 1 0.84810600 0.81381400 0.78392800 1 As As4 1 0.16258300 0.69074800 0.19624000 1 As As5 1 0.66258300 0.30925200 0.30376000 1 As As6 1 0.83741700 0.30925200 0.80376000 1 As As7 1 0.33741700 0.69074800 0.69624000 1 O O8 1 0.60658400 0.34560800 0.48399500 1 O O9 1 0.89341600 0.34560800 0.98399500 1 O O10 1 0.65722200 0.10488200 0.89307000 1 O O11 1 0.84277800 0.10488200 0.39307000 1 O O12 1 0.21513100 0.39320300 0.38256900 1 O O13 1 0.50359600 0.82613400 0.74687100 1 O O14 1 0.15722200 0.89511800 0.60693000 1 O O15 1 0.71513100 0.60679700 0.11743100 1 O O16 1 0.99640400 0.82613400 0.24687100 1 O O17 1 0.39341600 0.65439200 0.51600500 1 O O18 1 0.00359600 0.17386600 0.75312900 1 O O19 1 0.28486900 0.39320300 0.88256900 1 O O20 1 0.78486900 0.60679700 0.61743100 1 O O21 1 0.10658400 0.65439200 0.01600500 1 O O22 1 0.34277800 0.89511800 0.10693000 1 O O23 1 0.49640400 0.17386600 0.25312900 1 " 600193,mp-600193,False,0.10756489500000033,-1.9993779916047743,2002,"# generated using pymatgen data_Cs2PtC2(OF)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.11804033 _cell_length_b 8.11804033 _cell_length_c 9.91670305 _cell_angle_alpha 89.69599511 _cell_angle_beta 89.69599511 _cell_angle_gamma 46.25109912 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2PtC2(OF)4 _chemical_formula_sum 'Cs4 Pt2 C4 O8 F8' _cell_volume 472.09188628 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.27331200 0.27331200 0.33515100 1 Cs Cs1 1 0.04436300 0.04436300 0.71094800 1 Cs Cs2 1 0.72668800 0.72668800 0.66484900 1 Cs Cs3 1 0.95563700 0.95563700 0.28905200 1 Pt Pt4 1 0.61630900 0.61630900 0.30877800 1 Pt Pt5 1 0.38369100 0.38369100 0.69122200 1 C C6 1 0.76018000 0.51447700 0.03868000 1 C C7 1 0.51447700 0.76018000 0.03868000 1 C C8 1 0.48552300 0.23982000 0.96132000 1 C C9 1 0.23982000 0.48552300 0.96132000 1 O O10 1 0.41792600 0.83779200 0.15874500 1 O O11 1 0.13099900 0.57920900 0.06464100 1 O O12 1 0.58207400 0.16220800 0.84125500 1 O O13 1 0.16220800 0.58207400 0.84125500 1 O O14 1 0.57920900 0.13099900 0.06464100 1 O O15 1 0.86900100 0.42079100 0.93535900 1 O O16 1 0.83779200 0.41792600 0.15874500 1 O O17 1 0.42079100 0.86900100 0.93535900 1 F F18 1 0.38546900 0.82945200 0.45120400 1 F F19 1 0.25056100 0.25056100 0.66391300 1 F F20 1 0.17054800 0.61453100 0.54879600 1 F F21 1 0.61453100 0.17054800 0.54879600 1 F F22 1 0.48531300 0.48531300 0.28341600 1 F F23 1 0.74943900 0.74943900 0.33608700 1 F F24 1 0.51468700 0.51468700 0.71658400 1 F F25 1 0.82945200 0.38546900 0.45120400 1 " 510020,mp-510020,False,0.0004954466666484691,-2.3787922365213934,2002,"# generated using pymatgen data_NaVBP2H3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.73043801 _cell_length_b 6.73043801 _cell_length_c 9.28061230 _cell_angle_alpha 69.99879815 _cell_angle_beta 69.99879815 _cell_angle_gamma 77.19427150 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaVBP2H3O10 _chemical_formula_sum 'Na2 V2 B2 P4 H6 O20' _cell_volume 368.60087855 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.36980100 0.63019900 0.25000000 1 Na Na1 1 0.63019900 0.36980100 0.75000000 1 V V2 1 0.00000000 0.50000000 0.00000000 1 V V3 1 0.50000000 0.00000000 0.50000000 1 B B4 1 0.02761700 0.97238300 0.75000000 1 B B5 1 0.97238300 0.02761700 0.25000000 1 P P6 1 0.20829200 0.34537300 0.67681800 1 P P7 1 0.65462700 0.79170800 0.82318200 1 P P8 1 0.79170800 0.65462700 0.32318200 1 P P9 1 0.34537300 0.20829200 0.17681800 1 H H10 1 0.18734300 0.84048900 0.92407400 1 H H11 1 0.15951100 0.81265700 0.57592600 1 H H12 1 0.81265700 0.15951100 0.07592600 1 H H13 1 0.84048900 0.18734300 0.42407400 1 H H14 1 0.00000000 0.50000000 0.50000000 1 H H15 1 0.50000000 0.00000000 0.00000000 1 O O16 1 0.06662800 0.81502000 0.89830800 1 O O17 1 0.18498000 0.93337200 0.60169200 1 O O18 1 0.93337200 0.18498000 0.10169200 1 O O19 1 0.81502000 0.06662800 0.39830800 1 O O20 1 0.22084600 0.42946600 0.80746600 1 O O21 1 0.57053400 0.77915400 0.69253400 1 O O22 1 0.77915400 0.57053400 0.19253400 1 O O23 1 0.42946600 0.22084600 0.30746600 1 O O24 1 0.03185900 0.19001000 0.75016600 1 O O25 1 0.80999000 0.96814100 0.74983400 1 O O26 1 0.96814100 0.80999000 0.24983400 1 O O27 1 0.19001000 0.03185900 0.25016600 1 O O28 1 0.77014900 0.57148000 0.88812800 1 O O29 1 0.42852000 0.22985100 0.61187200 1 O O30 1 0.22985100 0.42852000 0.11187200 1 O O31 1 0.57148000 0.77014900 0.38812800 1 O O32 1 0.13809400 0.53326700 0.54247300 1 O O33 1 0.46673300 0.86190600 0.95752700 1 O O34 1 0.86190600 0.46673300 0.45752700 1 O O35 1 0.53326700 0.13809400 0.04247300 1 " 5256,mp-5256,False,0.2959983019374999,0.2754952592500004,2002,"# generated using pymatgen data_KCuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91553300 _cell_length_b 4.91553300 _cell_length_c 7.75395500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCuC2 _chemical_formula_sum 'K2 Cu2 C4' _cell_volume 187.35466377 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.75000000 1 K K1 1 0.00000000 0.00000000 0.25000000 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.87246100 0.50000000 0.50000000 1 C C5 1 0.50000000 0.87246100 0.00000000 1 C C6 1 0.12753900 0.50000000 0.50000000 1 C C7 1 0.50000000 0.12753900 0.00000000 1 " 559227,mp-559227,False,0.0,-0.9222402674999997,2002,"# generated using pymatgen data_RbGeBiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95945600 _cell_length_b 6.71937000 _cell_length_c 18.29053523 _cell_angle_alpha 71.79404074 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGeBiS4 _chemical_formula_sum 'Rb4 Ge4 Bi4 S16' _cell_volume 812.50536659 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75694600 0.28696700 0.46509700 1 Rb Rb1 1 0.25694600 0.71303300 0.03490300 1 Rb Rb2 1 0.24305400 0.71303300 0.53490300 1 Rb Rb3 1 0.74305400 0.28696700 0.96509700 1 Ge Ge4 1 0.22965200 0.20506500 0.34102100 1 Ge Ge5 1 0.72965200 0.79493500 0.15897900 1 Ge Ge6 1 0.77034800 0.79493500 0.65897900 1 Ge Ge7 1 0.27034800 0.20506500 0.84102100 1 Bi Bi8 1 0.81118000 0.23854500 0.22182100 1 Bi Bi9 1 0.68882000 0.23854500 0.72182100 1 Bi Bi10 1 0.31118000 0.76145500 0.27817900 1 Bi Bi11 1 0.18882000 0.76145500 0.77817900 1 S S12 1 0.51660100 0.98637100 0.86562800 1 S S13 1 0.76102200 0.58346700 0.08745500 1 S S14 1 0.01032200 0.00112200 0.85353000 1 S S15 1 0.48967800 0.00112200 0.35353000 1 S S16 1 0.98967800 0.99887800 0.14647000 1 S S17 1 0.33065600 0.40978400 0.71912500 1 S S18 1 0.23897800 0.41653300 0.91254500 1 S S19 1 0.98339900 0.98637100 0.36562800 1 S S20 1 0.26102200 0.41653300 0.41254500 1 S S21 1 0.01660100 0.01362900 0.63437200 1 S S22 1 0.73897800 0.58346700 0.58745500 1 S S23 1 0.66934400 0.59021600 0.28087500 1 S S24 1 0.51032200 0.99887800 0.64647000 1 S S25 1 0.83065600 0.59021600 0.78087500 1 S S26 1 0.16934400 0.40978400 0.21912500 1 S S27 1 0.48339900 0.01362900 0.13437200 1 " 10776,mp-10776,False,0.0,-0.873115899977273,2002,"# generated using pymatgen data_K2Sn(AsS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78498579 _cell_length_b 6.78498579 _cell_length_c 7.39901500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999797 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Sn(AsS3)2 _chemical_formula_sum 'K2 Sn1 As2 S6' _cell_volume 294.98669863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33333300 0.66666700 0.60168300 1 K K1 1 0.66666700 0.33333300 0.39831700 1 Sn Sn2 1 0.00000000 0.00000000 0.00000000 1 As As3 1 0.33333300 0.66666700 0.06601200 1 As As4 1 0.66666700 0.33333300 0.93398800 1 S S5 1 0.22913800 0.89072800 0.22179400 1 S S6 1 0.89072800 0.66159000 0.77820600 1 S S7 1 0.77086200 0.10927200 0.77820600 1 S S8 1 0.33841000 0.22913800 0.77820600 1 S S9 1 0.66159000 0.77086200 0.22179400 1 S S10 1 0.10927200 0.33841000 0.22179400 1 " 10777,mp-10777,False,0.0,-1.9212834917968742,2002,"# generated using pymatgen data_RbCeSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38995049 _cell_length_b 8.38995049 _cell_length_c 8.38995026 _cell_angle_alpha 30.53714921 _cell_angle_beta 30.53714921 _cell_angle_gamma 30.53715069 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCeSe2 _chemical_formula_sum 'Rb1 Ce1 Se2' _cell_volume 135.15958898 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Ce Ce1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23316500 0.23316500 0.23316500 1 Se Se3 1 0.76683500 0.76683500 0.76683500 1 " 554855,mp-554855,False,0.0,-2.608649016,2002,"# generated using pymatgen data_CrF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.10630551 _cell_length_b 9.10630551 _cell_length_c 7.36946219 _cell_angle_alpha 79.48571793 _cell_angle_beta 79.48571793 _cell_angle_gamma 67.43261579 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrF4 _chemical_formula_sum 'Cr8 F32' _cell_volume 550.57043462 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.25709200 0.74738200 0.50208300 1 Cr Cr1 1 0.81773500 0.81426300 0.10544300 1 Cr Cr2 1 0.18573700 0.18226500 0.39455700 1 Cr Cr3 1 0.81426300 0.81773500 0.60544300 1 Cr Cr4 1 0.18226500 0.18573700 0.89455700 1 Cr Cr5 1 0.74738200 0.25709200 0.00208300 1 Cr Cr6 1 0.74290800 0.25261800 0.49791700 1 Cr Cr7 1 0.25261800 0.74290800 0.99791700 1 F F8 1 0.24349900 0.95957000 0.00056700 1 F F9 1 0.02491200 0.83809400 0.09634100 1 F F10 1 0.16190600 0.97508800 0.40365900 1 F F11 1 0.76114500 0.88253400 0.35184300 1 F F12 1 0.11746600 0.23885500 0.14815700 1 F F13 1 0.62309200 0.82480600 0.10301100 1 F F14 1 0.54499900 0.31817600 0.09132200 1 F F15 1 0.23885500 0.11746600 0.64815700 1 F F16 1 0.45500100 0.68182400 0.90867800 1 F F17 1 0.95957000 0.24349900 0.50056700 1 F F18 1 0.09501200 0.38641500 0.80681900 1 F F19 1 0.81156500 0.18843500 0.25000000 1 F F20 1 0.22636400 0.56106900 0.01236700 1 F F21 1 0.77363600 0.43893100 0.98763300 1 F F22 1 0.90498700 0.61358500 0.19318100 1 F F23 1 0.69178800 0.30821200 0.75000000 1 F F24 1 0.18843500 0.81156500 0.75000000 1 F F25 1 0.17519400 0.37690800 0.39698900 1 F F26 1 0.04043000 0.75650100 0.49943300 1 F F27 1 0.97508800 0.16190600 0.90365900 1 F F28 1 0.83809400 0.02491200 0.59634100 1 F F29 1 0.43893100 0.77363600 0.48763300 1 F F30 1 0.82480600 0.62309200 0.60301100 1 F F31 1 0.38641500 0.09501300 0.30681900 1 F F32 1 0.37690800 0.17519400 0.89698900 1 F F33 1 0.30821200 0.69178800 0.25000000 1 F F34 1 0.88253400 0.76114500 0.85184300 1 F F35 1 0.75650100 0.04043000 0.99943300 1 F F36 1 0.56106900 0.22636400 0.51236700 1 F F37 1 0.31817600 0.54499900 0.59132200 1 F F38 1 0.61358500 0.90498800 0.69318100 1 F F39 1 0.68182400 0.45500100 0.40867800 1 " 558123,mp-558123,False,0.0,-2.633429808611111,2002,"# generated using pymatgen data_V2Ge(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97762600 _cell_length_b 9.14849700 _cell_length_c 9.50379200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Ge(O2F)2 _chemical_formula_sum 'V8 Ge4 O16 F8' _cell_volume 432.78174634 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.40421400 0.91598200 0.12977100 1 V V1 1 0.59578600 0.08401800 0.87022900 1 V V2 1 0.90421400 0.41598200 0.37022900 1 V V3 1 0.09578600 0.58401800 0.62977100 1 V V4 1 0.40421400 0.58401800 0.12977100 1 V V5 1 0.90421400 0.08401800 0.37022900 1 V V6 1 0.09578600 0.91598200 0.62977100 1 V V7 1 0.59578600 0.41598200 0.87022900 1 Ge Ge8 1 0.60459600 0.75000000 0.43812300 1 Ge Ge9 1 0.89540400 0.75000000 0.93812300 1 Ge Ge10 1 0.10459600 0.25000000 0.06187700 1 Ge Ge11 1 0.39540400 0.25000000 0.56187700 1 O O12 1 0.71463000 0.90953300 0.99218400 1 O O13 1 0.78537000 0.90953300 0.49218400 1 O O14 1 0.78537000 0.59046700 0.49218400 1 O O15 1 0.20985900 0.75000000 0.02633900 1 O O16 1 0.28537000 0.09046700 0.00781600 1 O O17 1 0.28537000 0.40953300 0.00781600 1 O O18 1 0.95020700 0.75000000 0.75158100 1 O O19 1 0.29014100 0.75000000 0.52633900 1 O O20 1 0.21463000 0.09046700 0.50781600 1 O O21 1 0.54979300 0.75000000 0.25158100 1 O O22 1 0.79014100 0.25000000 0.97366100 1 O O23 1 0.21463000 0.40953300 0.50781600 1 O O24 1 0.71463000 0.59046700 0.99218400 1 O O25 1 0.70985900 0.25000000 0.47366100 1 O O26 1 0.04979300 0.25000000 0.24841900 1 O O27 1 0.45020700 0.25000000 0.74841900 1 F F28 1 0.08874100 0.93595200 0.25140200 1 F F29 1 0.08874100 0.56404800 0.25140200 1 F F30 1 0.91125900 0.43595200 0.74859800 1 F F31 1 0.41125900 0.93595200 0.75140200 1 F F32 1 0.58874100 0.06404800 0.24859800 1 F F33 1 0.58874100 0.43595200 0.24859800 1 F F34 1 0.41125900 0.56404800 0.75140200 1 F F35 1 0.91125900 0.06404800 0.74859800 1 " 10779,mp-10779,False,0.0,-1.9604074530468747,2002,"# generated using pymatgen data_RbNdSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41622648 _cell_length_b 8.41622648 _cell_length_c 8.41622674 _cell_angle_alpha 30.19202242 _cell_angle_beta 30.19202242 _cell_angle_gamma 30.19201888 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNdSe2 _chemical_formula_sum 'Rb1 Nd1 Se2' _cell_volume 133.58744412 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Nd Nd1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23365800 0.23365800 0.23365800 1 Se Se3 1 0.76634200 0.76634200 0.76634200 1 " 10780,mp-10780,False,0.0,-1.9644151942968748,2002,"# generated using pymatgen data_RbSmSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39841561 _cell_length_b 8.39841561 _cell_length_c 8.39841504 _cell_angle_alpha 29.88377158 _cell_angle_beta 29.88377158 _cell_angle_gamma 29.88377626 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSmSe2 _chemical_formula_sum 'Rb1 Sm1 Se2' _cell_volume 130.23425351 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Sm Sm1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23297400 0.23297400 0.23297400 1 Se Se3 1 0.76702600 0.76702600 0.76702600 1 " 10781,mp-10781,False,0.0,-1.9762405205468747,2002,"# generated using pymatgen data_RbGdSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36790286 _cell_length_b 8.36790286 _cell_length_c 8.36790309 _cell_angle_alpha 29.75465252 _cell_angle_beta 29.75465252 _cell_angle_gamma 29.75465296 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGdSe2 _chemical_formula_sum 'Rb1 Gd1 Se2' _cell_volume 127.78656304 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Gd Gd1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23209300 0.23209300 0.23209300 1 Se Se3 1 0.76790700 0.76790700 0.76790700 1 " 10782,mp-10782,False,0.0,-1.967263778046875,2002,"# generated using pymatgen data_RbTbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36921795 _cell_length_b 8.36921795 _cell_length_c 8.36921791 _cell_angle_alpha 29.51012866 _cell_angle_beta 29.51012866 _cell_angle_gamma 29.51012078 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTbSe2 _chemical_formula_sum 'Rb1 Tb1 Se2' _cell_volume 125.89758838 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Tb Tb1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23201100 0.23201100 0.23201100 1 Se Se3 1 0.76798900 0.76798900 0.76798900 1 " 600663,mp-600663,False,0.04971161138888913,-0.5641614383333327,2002,"# generated using pymatgen data_CeGaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49801000 _cell_length_b 6.70780400 _cell_length_c 7.40596400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeGaNi _chemical_formula_sum 'Ce4 Ga4 Ni4' _cell_volume 223.45103851 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.75000000 0.67938100 0.52828400 1 Ce Ce1 1 0.25000000 0.17938100 0.97171600 1 Ce Ce2 1 0.25000000 0.32061900 0.47171600 1 Ce Ce3 1 0.75000000 0.82061900 0.02828400 1 Ga Ga4 1 0.25000000 0.89580400 0.31664400 1 Ga Ga5 1 0.25000000 0.60419600 0.81664400 1 Ga Ga6 1 0.75000000 0.10419600 0.68335600 1 Ga Ga7 1 0.75000000 0.39580400 0.18335600 1 Ni Ni8 1 0.75000000 0.42350500 0.84281400 1 Ni Ni9 1 0.75000000 0.07649500 0.34281400 1 Ni Ni10 1 0.25000000 0.92350500 0.65718600 1 Ni Ni11 1 0.25000000 0.57649500 0.15718600 1 " 23751,mp-23751,False,0.004103646999999988,-0.32696230658620684,2002,"# generated using pymatgen data_CsMgH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29009279 _cell_length_b 8.29009279 _cell_length_c 8.29009302 _cell_angle_alpha 44.34483265 _cell_angle_beta 44.34483265 _cell_angle_gamma 44.34483847 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMgH3 _chemical_formula_sum 'Cs3 Mg3 H9' _cell_volume 253.00537181 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 Cs Cs1 1 0.78620600 0.78620600 0.78620600 1 Cs Cs2 1 0.21379400 0.21379400 0.21379400 1 Mg Mg3 1 0.50000000 0.50000000 0.50000000 1 Mg Mg4 1 0.62086100 0.62086100 0.62086100 1 Mg Mg5 1 0.37913900 0.37913900 0.37913900 1 H H6 1 0.00000000 0.50000000 0.50000000 1 H H7 1 0.50000000 0.00000000 0.50000000 1 H H8 1 0.50000000 0.50000000 0.00000000 1 H H9 1 0.71467000 0.30392000 0.30392000 1 H H10 1 0.30392000 0.71467000 0.30392000 1 H H11 1 0.30392000 0.30392000 0.71467000 1 H H12 1 0.69608000 0.69608000 0.28533000 1 H H13 1 0.69608000 0.28533000 0.69608000 1 H H14 1 0.28533000 0.69608000 0.69608000 1 " 23752,mp-23752,False,0.006912623999997702,-0.30727887083743866,2002,"# generated using pymatgen data_Cs2MgH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08599781 _cell_length_b 8.08599781 _cell_length_c 8.08599781 _cell_angle_alpha 148.98433617 _cell_angle_beta 148.98433617 _cell_angle_gamma 44.43436302 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2MgH4 _chemical_formula_sum 'Cs2 Mg1 H4' _cell_volume 139.95345537 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.64480900 0.64480900 0.00000000 1 Cs Cs1 1 0.35519100 0.35519100 0.00000000 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.50000000 0.00000000 0.50000000 1 H H4 1 0.00000000 0.50000000 0.50000000 1 H H5 1 0.86920900 0.86920900 0.00000000 1 H H6 1 0.13079100 0.13079100 0.00000000 1 " 10783,mp-10783,False,0.0,-1.9601225205468742,2002,"# generated using pymatgen data_RbHoSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35923339 _cell_length_b 8.35923339 _cell_length_c 8.35923376 _cell_angle_alpha 29.29961177 _cell_angle_beta 29.29961177 _cell_angle_gamma 29.29961681 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbHoSe2 _chemical_formula_sum 'Rb1 Ho1 Se2' _cell_volume 123.78458720 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Ho Ho1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23151600 0.23151600 0.23151600 1 Se Se3 1 0.76848400 0.76848400 0.76848400 1 " 601210,mp-601210,False,0.08934872437500463,-1.0968404922916666,2002,"# generated using pymatgen data_H5C2NO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.68956800 _cell_length_b 4.39621600 _cell_length_c 7.82547630 _cell_angle_alpha 78.24305769 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H5C2NO4 _chemical_formula_sum 'H20 C8 N4 O16' _cell_volume 461.07487944 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.41519700 0.29956800 0.83477100 1 H H1 1 0.26916200 0.85778700 0.48619200 1 H H2 1 0.08480300 0.29956800 0.33477100 1 H H3 1 0.73083800 0.14221300 0.51380800 1 H H4 1 0.87383800 0.77963800 0.85058000 1 H H5 1 0.04158200 0.98940000 0.26889800 1 H H6 1 0.62616200 0.77963800 0.35058000 1 H H7 1 0.45841800 0.98940000 0.76889800 1 H H8 1 0.48978100 0.35195400 0.66438400 1 H H9 1 0.54158200 0.01060000 0.23110200 1 H H10 1 0.58480300 0.70043200 0.16522900 1 H H11 1 0.23083800 0.85778700 0.98619200 1 H H12 1 0.76916200 0.14221300 0.01380800 1 H H13 1 0.98978100 0.64804600 0.83561600 1 H H14 1 0.01021900 0.35195400 0.16438400 1 H H15 1 0.12616200 0.22036200 0.14942000 1 H H16 1 0.91519700 0.70043200 0.66522900 1 H H17 1 0.37383800 0.22036200 0.64942000 1 H H18 1 0.95841800 0.01060000 0.73110200 1 H H19 1 0.51021900 0.64804600 0.33561600 1 C C20 1 0.65650100 0.69142500 0.71667400 1 C C21 1 0.34349900 0.30857500 0.28332600 1 C C22 1 0.17225100 0.58802900 0.62496300 1 C C23 1 0.84349900 0.69142500 0.21667400 1 C C24 1 0.15650100 0.30857500 0.78332600 1 C C25 1 0.67225100 0.41197100 0.87503700 1 C C26 1 0.32774900 0.58802900 0.12496300 1 C C27 1 0.82774900 0.41197100 0.37503700 1 N N28 1 0.56577800 0.78651300 0.27254000 1 N N29 1 0.93422200 0.78651300 0.77254000 1 N N30 1 0.43422200 0.21348700 0.72746000 1 N N31 1 0.06577800 0.21348700 0.22746000 1 O O32 1 0.76507600 0.33889400 0.91214200 1 O O33 1 0.26890800 0.14232400 0.33512300 1 O O34 1 0.92822400 0.72453700 0.15338500 1 O O35 1 0.76890800 0.85767600 0.16487700 1 O O36 1 0.23492400 0.66110600 0.08785800 1 O O37 1 0.26507600 0.66110600 0.58785800 1 O O38 1 0.89796500 0.27265700 0.45236400 1 O O39 1 0.60203500 0.27265700 0.95236400 1 O O40 1 0.73492400 0.33889400 0.41214200 1 O O41 1 0.42822400 0.27546300 0.34661500 1 O O42 1 0.23109200 0.14232400 0.83512300 1 O O43 1 0.10203500 0.72734300 0.54763600 1 O O44 1 0.57177600 0.72453700 0.65338500 1 O O45 1 0.07177600 0.27546300 0.84661500 1 O O46 1 0.39796500 0.72734300 0.04763600 1 O O47 1 0.73109200 0.85767600 0.66487700 1 " 10784,mp-10784,False,0.0,-1.955691798046875,2002,"# generated using pymatgen data_RbErSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35170152 _cell_length_b 8.35170152 _cell_length_c 8.35170216 _cell_angle_alpha 29.21931910 _cell_angle_beta 29.21931910 _cell_angle_gamma 29.21932524 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbErSe2 _chemical_formula_sum 'Rb1 Er1 Se2' _cell_volume 122.81997063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Er Er1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23127300 0.23127300 0.23127300 1 Se Se3 1 0.76872700 0.76872700 0.76872700 1 " 10785,mp-10785,False,0.0,-1.9349813730468743,2002,"# generated using pymatgen data_RbLuSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33399170 _cell_length_b 8.33399170 _cell_length_c 8.33399209 _cell_angle_alpha 28.95847335 _cell_angle_beta 28.95847335 _cell_angle_gamma 28.95847625 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLuSe2 _chemical_formula_sum 'Rb1 Lu1 Se2' _cell_volume 120.01409104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Lu Lu1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23062800 0.23062800 0.23062800 1 Se Se3 1 0.76937200 0.76937200 0.76937200 1 " 10778,mp-10778,False,0.0,-1.9576449342968743,2002,"# generated using pymatgen data_RbPrSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42588452 _cell_length_b 8.42588452 _cell_length_c 8.42588508 _cell_angle_alpha 30.37942725 _cell_angle_beta 30.37942725 _cell_angle_gamma 30.37942843 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPrSe2 _chemical_formula_sum 'Rb1 Pr1 Se2' _cell_volume 135.59581745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Pr Pr1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23403900 0.23403900 0.23403900 1 Se Se3 1 0.76596100 0.76596100 0.76596100 1 " 10789,mp-10789,False,0.0,-0.498730701111111,2002,"# generated using pymatgen data_Yb2Ge6Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75326783 _cell_length_b 5.75326783 _cell_length_c 22.55508100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.49928838 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Ge6Pd _chemical_formula_sum 'Yb8 Ge24 Pd4' _cell_volume 746.31963854 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.62503100 0.12597500 0.08493200 1 Yb Yb1 1 0.87496900 0.37402500 0.58493200 1 Yb Yb2 1 0.62597500 0.12503100 0.41506800 1 Yb Yb3 1 0.87402500 0.37496900 0.91506800 1 Yb Yb4 1 0.37496900 0.87402500 0.91506800 1 Yb Yb5 1 0.12503100 0.62597500 0.41506800 1 Yb Yb6 1 0.37402500 0.87496900 0.58493200 1 Yb Yb7 1 0.12597500 0.62503100 0.08493200 1 Ge Ge8 1 0.59629900 0.59629900 0.80547600 1 Ge Ge9 1 0.90370100 0.90370100 0.30547600 1 Ge Ge10 1 0.09629900 0.09629900 0.69452400 1 Ge Ge11 1 0.40370100 0.40370100 0.19452400 1 Ge Ge12 1 0.65214200 0.65214200 0.69426500 1 Ge Ge13 1 0.84785800 0.84785800 0.19426500 1 Ge Ge14 1 0.15214200 0.15214200 0.80573500 1 Ge Ge15 1 0.34785800 0.34785800 0.30573500 1 Ge Ge16 1 0.87066600 0.87066600 0.96974900 1 Ge Ge17 1 0.62933400 0.62933400 0.46974900 1 Ge Ge18 1 0.37066600 0.37066600 0.53025100 1 Ge Ge19 1 0.12933400 0.12933400 0.03025100 1 Ge Ge20 1 0.85156600 0.39968900 0.19492800 1 Ge Ge21 1 0.64843400 0.10031100 0.69492800 1 Ge Ge22 1 0.89968900 0.35156600 0.30507200 1 Ge Ge23 1 0.60031100 0.14843400 0.80507200 1 Ge Ge24 1 0.14843400 0.60031100 0.80507200 1 Ge Ge25 1 0.35156600 0.89968900 0.30507200 1 Ge Ge26 1 0.10031100 0.64843400 0.69492800 1 Ge Ge27 1 0.39968900 0.85156600 0.19492800 1 Ge Ge28 1 0.12170700 0.12170700 0.46431200 1 Ge Ge29 1 0.37829300 0.37829300 0.96431200 1 Ge Ge30 1 0.62170700 0.62170700 0.03568800 1 Ge Ge31 1 0.87829300 0.87829300 0.53568800 1 Pd Pd32 1 0.87427300 0.87427300 0.85944800 1 Pd Pd33 1 0.62572700 0.62572700 0.35944800 1 Pd Pd34 1 0.37427300 0.37427300 0.64055200 1 Pd Pd35 1 0.12572700 0.12572700 0.14055200 1 " 559238,mp-559238,False,0.0,-1.2935898358056233,2002,"# generated using pymatgen data_CsLi2BS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08448100 _cell_length_b 8.12651100 _cell_length_c 10.11399400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLi2BS3 _chemical_formula_sum 'Cs4 Li8 B4 S12' _cell_volume 664.47548668 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.93960600 0.50615500 1 Cs Cs1 1 0.75000000 0.56039400 0.00615500 1 Cs Cs2 1 0.25000000 0.06039400 0.49384500 1 Cs Cs3 1 0.25000000 0.43960600 0.99384500 1 Li Li4 1 0.03852700 0.96382900 0.86816300 1 Li Li5 1 0.96147300 0.46382900 0.63183700 1 Li Li6 1 0.03852700 0.53617100 0.36816300 1 Li Li7 1 0.46147300 0.53617100 0.36816300 1 Li Li8 1 0.53852700 0.03617100 0.13183700 1 Li Li9 1 0.53852700 0.46382900 0.63183700 1 Li Li10 1 0.46147300 0.96382900 0.86816300 1 Li Li11 1 0.96147300 0.03617100 0.13183700 1 B B12 1 0.25000000 0.65474700 0.66714600 1 B B13 1 0.75000000 0.34525300 0.33285400 1 B B14 1 0.75000000 0.15474700 0.83285400 1 B B15 1 0.25000000 0.84525300 0.16714600 1 S S16 1 0.55028300 0.27412200 0.27240600 1 S S17 1 0.55028300 0.22587800 0.77240600 1 S S18 1 0.25000000 0.48972000 0.54088600 1 S S19 1 0.75000000 0.98972000 0.95911400 1 S S20 1 0.75000000 0.51028000 0.45911400 1 S S21 1 0.94971700 0.22587800 0.77240600 1 S S22 1 0.44971700 0.77412200 0.22759400 1 S S23 1 0.94971700 0.27412200 0.27240600 1 S S24 1 0.25000000 0.01028000 0.04088600 1 S S25 1 0.05028300 0.77412200 0.22759400 1 S S26 1 0.44971700 0.72587800 0.72759400 1 S S27 1 0.05028300 0.72587800 0.72759400 1 " 583589,mp-583589,False,0.11681168459999913,-0.4298571654000006,2002,"# generated using pymatgen data_SnH14C4(Br2N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.51559200 _cell_length_b 6.73121200 _cell_length_c 8.63605083 _cell_angle_alpha 83.26952049 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH14C4(Br2N)2 _chemical_formula_sum 'Sn2 H28 C8 Br8 N4' _cell_volume 722.53107495 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.00000000 1 Sn Sn1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.40527400 0.89367200 0.87498600 1 H H3 1 0.80315400 0.33245000 0.97473200 1 H H4 1 0.69684600 0.33245000 0.47473200 1 H H5 1 0.76277800 0.17362000 0.83248000 1 H H6 1 0.21182000 0.56604500 0.22485900 1 H H7 1 0.26277800 0.82638000 0.66752000 1 H H8 1 0.02881600 0.62562300 0.14477600 1 H H9 1 0.97118400 0.37437700 0.85522400 1 H H10 1 0.19684600 0.66755000 0.02526800 1 H H11 1 0.28818000 0.56604500 0.72485900 1 H H12 1 0.91790100 0.37244000 0.58722800 1 H H13 1 0.30315400 0.66755000 0.52526800 1 H H14 1 0.09472600 0.89367200 0.37498600 1 H H15 1 0.78818000 0.43395500 0.77514100 1 H H16 1 0.41790100 0.62756000 0.91277200 1 H H17 1 0.73722200 0.17362000 0.33248000 1 H H18 1 0.96685000 0.77869800 0.35952300 1 H H19 1 0.90527400 0.10632800 0.62501400 1 H H20 1 0.23722200 0.82638000 0.16752000 1 H H21 1 0.58209900 0.37244000 0.08722800 1 H H22 1 0.46685000 0.22130200 0.14047700 1 H H23 1 0.52881600 0.37437700 0.35522400 1 H H24 1 0.53315000 0.77869800 0.85952300 1 H H25 1 0.03315000 0.22130200 0.64047700 1 H H26 1 0.59472600 0.10632800 0.12501400 1 H H27 1 0.71182000 0.43395500 0.27514100 1 H H28 1 0.47118400 0.62562300 0.64477600 1 H H29 1 0.08209900 0.62756000 0.41277200 1 C C30 1 0.18733000 0.69875800 0.14618800 1 C C31 1 0.94709800 0.23742700 0.65894000 1 C C32 1 0.05290200 0.76257300 0.34106000 1 C C33 1 0.31267000 0.69875800 0.64618800 1 C C34 1 0.44709800 0.76257300 0.84106000 1 C C35 1 0.68733000 0.30124200 0.35381200 1 C C36 1 0.81267000 0.30124200 0.85381200 1 C C37 1 0.55290200 0.23742700 0.15894000 1 Br Br38 1 0.81516000 0.84167900 0.08351800 1 Br Br39 1 0.51891000 0.25043900 0.71296000 1 Br Br40 1 0.48109000 0.74956100 0.28704000 1 Br Br41 1 0.68484000 0.84167900 0.58351800 1 Br Br42 1 0.31516000 0.15832100 0.41648200 1 Br Br43 1 0.18484000 0.15832100 0.91648200 1 Br Br44 1 0.98109000 0.25043900 0.21296000 1 Br Br45 1 0.01891000 0.74956100 0.78704000 1 N N46 1 0.42628100 0.74417300 0.67452100 1 N N47 1 0.07371900 0.74417300 0.17452100 1 N N48 1 0.92628100 0.25582700 0.82547900 1 N N49 1 0.57371900 0.25582700 0.32547900 1 " 5447,mp-5447,False,0.0,-3.1347793359090903,2002,"# generated using pymatgen data_Sm3OsO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56989798 _cell_length_b 6.56989798 _cell_length_c 7.54655700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.60406039 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3OsO7 _chemical_formula_sum 'Sm6 Os2 O14' _cell_volume 304.90041175 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Sm Sm1 1 0.00000000 0.00000000 0.50000000 1 Sm Sm2 1 0.47779500 0.92635400 0.75000000 1 Sm Sm3 1 0.52220500 0.07364600 0.25000000 1 Sm Sm4 1 0.92635400 0.47779500 0.75000000 1 Sm Sm5 1 0.07364600 0.52220500 0.25000000 1 Os Os6 1 0.50000000 0.50000000 0.00000000 1 Os Os7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.58622800 0.58622800 0.75000000 1 O O9 1 0.41377200 0.41377200 0.25000000 1 O O10 1 0.84397800 0.10898300 0.75000000 1 O O11 1 0.15602200 0.89101700 0.25000000 1 O O12 1 0.10898300 0.84397800 0.75000000 1 O O13 1 0.89101700 0.15602200 0.25000000 1 O O14 1 0.43837800 0.18530600 0.96225400 1 O O15 1 0.56162200 0.81469400 0.46225400 1 O O16 1 0.18530600 0.43837800 0.96225400 1 O O17 1 0.81469400 0.56162200 0.46225400 1 O O18 1 0.43837800 0.18530600 0.53774600 1 O O19 1 0.56162200 0.81469400 0.03774600 1 O O20 1 0.81469400 0.56162200 0.03774600 1 O O21 1 0.18530600 0.43837800 0.53774600 1 " 30248,mp-30248,False,0.022670494166666444,-1.233208586770834,2002,"# generated using pymatgen data_LiMoS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27668200 _cell_length_b 6.67196726 _cell_length_c 6.80222801 _cell_angle_alpha 61.09446986 _cell_angle_beta 89.90165195 _cell_angle_gamma 89.79849298 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoS2 _chemical_formula_sum 'Li4 Mo4 S8' _cell_volume 249.37214634 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00994000 0.48190900 0.29016500 1 Li Li1 1 0.99006000 0.51809100 0.70983500 1 Li Li2 1 0.97910400 0.00921400 0.73991900 1 Li Li3 1 0.02089600 0.99078600 0.26008100 1 Mo Mo4 1 0.50025500 0.49174200 0.21023300 1 Mo Mo5 1 0.49974500 0.50825800 0.78976700 1 Mo Mo6 1 0.49609000 0.94301900 0.80779700 1 Mo Mo7 1 0.50391000 0.05698100 0.19220300 1 S S8 1 0.77324800 0.34486100 0.06856600 1 S S9 1 0.22675200 0.65513900 0.93143400 1 S S10 1 0.74644800 0.81784900 0.10476400 1 S S11 1 0.25355200 0.18215100 0.89523600 1 S S12 1 0.69833700 0.32222200 0.59074000 1 S S13 1 0.30166300 0.67777800 0.40926000 1 S S14 1 0.71837100 0.84786200 0.56886500 1 S S15 1 0.28162900 0.15213800 0.43113500 1 " 5425,mp-5425,False,0.29902093953125064,0.2751702831250009,2002,"# generated using pymatgen data_RbCuC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.93113200 _cell_length_b 4.93113200 _cell_length_c 8.49263000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCuC2 _chemical_formula_sum 'Rb2 Cu2 C4' _cell_volume 206.50732443 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.75000000 1 Rb Rb1 1 0.00000000 0.00000000 0.25000000 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 C C4 1 0.87275700 0.50000000 0.50000000 1 C C5 1 0.50000000 0.87275700 0.00000000 1 C C6 1 0.12724300 0.50000000 0.50000000 1 C C7 1 0.50000000 0.12724300 0.00000000 1 " 10581,mp-10581,False,0.0,-0.4435924500000006,2002,"# generated using pymatgen data_Nd(AlGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31668846 _cell_length_b 4.31668846 _cell_length_c 6.84712200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000706 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(AlGe)2 _chemical_formula_sum 'Nd1 Al2 Ge2' _cell_volume 110.49435207 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.35707400 1 Al Al2 1 0.33333300 0.66666700 0.64292600 1 Ge Ge3 1 0.66666700 0.33333300 0.73312100 1 Ge Ge4 1 0.33333300 0.66666700 0.26687900 1 " 10582,mp-10582,False,0.0,-0.9282906855555564,2002,"# generated using pymatgen data_Ca5P12Rh19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.71013183 _cell_length_b 12.71013183 _cell_length_c 3.93527800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999911 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5P12Rh19 _chemical_formula_sum 'Ca5 P12 Rh19' _cell_volume 550.56191184 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.18401800 0.50000000 1 Ca Ca1 1 0.81598200 0.81598200 0.50000000 1 Ca Ca2 1 0.18401800 0.00000000 0.50000000 1 Ca Ca3 1 0.66666700 0.33333300 0.00000000 1 Ca Ca4 1 0.33333300 0.66666700 0.00000000 1 P P5 1 0.48187000 0.31392500 0.50000000 1 P P6 1 0.81896600 0.00000000 0.00000000 1 P P7 1 0.18103400 0.18103400 0.00000000 1 P P8 1 0.00000000 0.81896600 0.00000000 1 P P9 1 0.36599400 0.00000000 0.00000000 1 P P10 1 0.68607500 0.16794500 0.50000000 1 P P11 1 0.83205500 0.51813000 0.50000000 1 P P12 1 0.51813000 0.83205500 0.50000000 1 P P13 1 0.16794500 0.68607500 0.50000000 1 P P14 1 0.31392500 0.48187000 0.50000000 1 P P15 1 0.00000000 0.36599400 0.00000000 1 P P16 1 0.63400600 0.63400600 0.00000000 1 Rh Rh17 1 0.80416400 0.18066300 0.00000000 1 Rh Rh18 1 0.37649900 0.19583600 0.00000000 1 Rh Rh19 1 0.64096800 0.51147100 0.50000000 1 Rh Rh20 1 0.87050300 0.35903200 0.50000000 1 Rh Rh21 1 0.35903200 0.87050300 0.50000000 1 Rh Rh22 1 0.51147100 0.64096800 0.50000000 1 Rh Rh23 1 0.12949700 0.48852900 0.50000000 1 Rh Rh24 1 0.81933700 0.62350100 0.00000000 1 Rh Rh25 1 0.62350100 0.81933700 0.00000000 1 Rh Rh26 1 0.18066300 0.80416400 0.00000000 1 Rh Rh27 1 0.19583600 0.37649900 0.00000000 1 Rh Rh28 1 0.00000000 0.71627600 0.50000000 1 Rh Rh29 1 0.28372400 0.28372400 0.50000000 1 Rh Rh30 1 0.71627600 0.00000000 0.50000000 1 Rh Rh31 1 0.00000000 0.54630200 0.00000000 1 Rh Rh32 1 0.45369800 0.45369800 0.00000000 1 Rh Rh33 1 0.54630200 0.00000000 0.00000000 1 Rh Rh34 1 0.00000000 0.00000000 0.00000000 1 Rh Rh35 1 0.48852900 0.12949700 0.50000000 1 " 10584,mp-10584,False,0.0,-2.4420132628333335,2002,"# generated using pymatgen data_Ba2LiOsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80491675 _cell_length_b 5.80491675 _cell_length_c 5.80491675 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LiOsO6 _chemical_formula_sum 'Ba2 Li1 Os1 O6' _cell_volume 138.31618126 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Li Li2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.23318300 0.76681700 0.23318300 1 O O5 1 0.76681700 0.76681700 0.23318300 1 O O6 1 0.76681700 0.23318300 0.76681700 1 O O7 1 0.23318300 0.23318300 0.76681700 1 O O8 1 0.23318300 0.76681700 0.76681700 1 O O9 1 0.76681700 0.23318300 0.23318300 1 " 581775,mp-581775,False,0.006193047475961055,-0.17381717283289133,2002,"# generated using pymatgen data_Cs5(KPb6)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.12788100 _cell_length_b 15.65650019 _cell_length_c 15.79671692 _cell_angle_alpha 104.77357076 _cell_angle_beta 97.27604316 _cell_angle_gamma 100.03159976 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs5(KPb6)3 _chemical_formula_sum 'Cs10 K6 Pb36' _cell_volume 2346.19629504 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74660700 0.65160400 0.82886900 1 Cs Cs1 1 0.40078600 0.33578500 0.46905700 1 Cs Cs2 1 0.06392400 0.33650900 0.26648100 1 Cs Cs3 1 0.66791000 0.06318900 0.81769400 1 Cs Cs4 1 0.20467800 0.12183100 0.83434400 1 Cs Cs5 1 0.81088700 0.84705600 0.38358500 1 Cs Cs6 1 0.28230800 0.02875800 0.47276500 1 Cs Cs7 1 0.59468600 0.15599000 0.17756800 1 Cs Cs8 1 0.47399600 0.84651300 0.17990700 1 Cs Cs9 1 0.12964400 0.53336100 0.82018900 1 K K10 1 0.03381100 0.64228200 0.20619300 1 K K11 1 0.50525300 0.37211700 0.76466100 1 K K12 1 0.95474700 0.33676100 0.99378200 1 K K13 1 0.92001000 0.85140400 0.65639300 1 K K14 1 0.83351200 0.53851100 0.45029600 1 K K15 1 0.35796800 0.81541700 0.88256000 1 Pb Pb16 1 0.00330200 0.17949700 0.44016200 1 Pb Pb17 1 0.72227700 0.93092100 0.00585600 1 Pb Pb18 1 0.15388500 0.68259600 0.63846700 1 Pb Pb19 1 0.46990700 0.59721000 0.01137000 1 Pb Pb20 1 0.76008400 0.29031400 0.43841700 1 Pb Pb21 1 0.82065700 0.78856600 0.09733000 1 Pb Pb22 1 0.40254000 0.58665300 0.63814700 1 Pb Pb23 1 0.33686800 0.29604400 0.09786400 1 Pb Pb24 1 0.56695000 0.29450200 0.97561900 1 Pb Pb25 1 0.63682300 0.19573200 0.60942000 1 Pb Pb26 1 0.05428400 0.39369900 0.55261500 1 Pb Pb27 1 0.14798500 0.77446300 0.48162200 1 Pb Pb28 1 0.72665900 0.41063800 0.16815800 1 Pb Pb29 1 0.63747300 0.60690400 0.19879900 1 Pb Pb30 1 0.53795000 0.88824700 0.55325200 1 Pb Pb31 1 0.15226500 0.25067000 0.64299100 1 Pb Pb32 1 0.08848400 0.78228200 0.01138700 1 Pb Pb33 1 0.30671100 0.89039400 0.67419400 1 Pb Pb34 1 0.55254700 0.79423300 0.70684000 1 Pb Pb35 1 0.71908100 0.50211900 0.01077700 1 Pb Pb36 1 0.23544100 0.57769700 0.45090400 1 Pb Pb37 1 0.23827800 0.98838100 0.04291900 1 Pb Pb38 1 0.98264800 0.09522100 0.04844800 1 Pb Pb39 1 0.49185000 0.45148900 0.27426800 1 Pb Pb40 1 0.69467500 0.08342200 0.42715400 1 Pb Pb41 1 0.87004700 0.00290700 0.20927200 1 Pb Pb42 1 0.30049300 0.51139000 0.13887000 1 Pb Pb43 1 0.96634500 0.90560800 0.90214800 1 Pb Pb44 1 0.89140300 0.08788300 0.60267900 1 Pb Pb45 1 0.78702200 0.40092900 0.64018100 1 Pb Pb46 1 0.17884400 0.09937700 0.22454600 1 Pb Pb47 1 0.91087700 0.27794400 0.74866100 1 Pb Pb48 1 0.38351700 0.73303800 0.37617200 1 Pb Pb49 1 0.57377900 0.67372100 0.51241900 1 Pb Pb50 1 0.11388600 0.89208700 0.21286500 1 Pb Pb51 1 0.31983500 0.38973500 0.94436400 1 " 30249,mp-30249,False,0.0,-1.2843014656481482,2002,"# generated using pymatgen data_Li4GeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19493900 _cell_length_b 7.81391100 _cell_length_c 14.16110800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4GeS4 _chemical_formula_sum 'Li16 Ge4 S16' _cell_volume 685.49253490 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.62964000 0.25000000 0.41323400 1 Li Li1 1 0.12964000 0.75000000 0.08676600 1 Li Li2 1 0.37036000 0.75000000 0.58676600 1 Li Li3 1 0.87036000 0.25000000 0.91323400 1 Li Li4 1 0.69258900 0.00028900 0.17704300 1 Li Li5 1 0.19258900 0.99971100 0.32295700 1 Li Li6 1 0.30741100 0.50028900 0.82295700 1 Li Li7 1 0.80741100 0.49971100 0.67704300 1 Li Li8 1 0.30741100 0.99971100 0.82295700 1 Li Li9 1 0.80741100 0.00028900 0.67704300 1 Li Li10 1 0.69258900 0.49971100 0.17704300 1 Li Li11 1 0.19258900 0.50028900 0.32295700 1 Li Li12 1 0.50000000 0.00000000 0.00000000 1 Li Li13 1 0.00000000 0.00000000 0.50000000 1 Li Li14 1 0.50000000 0.50000000 0.00000000 1 Li Li15 1 0.00000000 0.50000000 0.50000000 1 Ge Ge16 1 0.84979000 0.75000000 0.91086900 1 Ge Ge17 1 0.15021000 0.25000000 0.08913100 1 Ge Ge18 1 0.65021000 0.75000000 0.41086900 1 Ge Ge19 1 0.34979000 0.25000000 0.58913100 1 S S20 1 0.26937600 0.25000000 0.93776600 1 S S21 1 0.23062400 0.25000000 0.43776600 1 S S22 1 0.76937600 0.75000000 0.56223400 1 S S23 1 0.73062400 0.75000000 0.06223400 1 S S24 1 0.78352500 0.98625400 0.34376700 1 S S25 1 0.28352500 0.01374600 0.15623300 1 S S26 1 0.21647500 0.48625400 0.65623300 1 S S27 1 0.71647500 0.51374600 0.84376700 1 S S28 1 0.21647500 0.01374600 0.65623300 1 S S29 1 0.71647500 0.98625400 0.84376700 1 S S30 1 0.78352500 0.51374600 0.34376700 1 S S31 1 0.28352500 0.48625400 0.15623300 1 S S32 1 0.79025700 0.25000000 0.08580300 1 S S33 1 0.29025700 0.75000000 0.41419700 1 S S34 1 0.20974300 0.75000000 0.91419700 1 S S35 1 0.70974300 0.25000000 0.58580300 1 " 554874,mp-554874,False,0.09287252983332728,-1.5304891675,2002,"# generated using pymatgen data_CuGeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85573600 _cell_length_b 4.92689800 _cell_length_c 6.30641935 _cell_angle_alpha 86.37590648 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuGeO3 _chemical_formula_sum 'Cu4 Ge4 O12' _cell_volume 212.58917516 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.50000000 0.00000000 0.50000000 1 Cu Cu2 1 0.50000000 0.00000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 Ge Ge4 1 0.20197900 0.50583000 0.25313200 1 Ge Ge5 1 0.29802100 0.50583000 0.75313200 1 Ge Ge6 1 0.70197900 0.49417000 0.24686800 1 Ge Ge7 1 0.79802100 0.49417000 0.74686800 1 O O8 1 0.88103800 0.14674000 0.74644200 1 O O9 1 0.19625300 0.32990400 0.99890200 1 O O10 1 0.80374700 0.67009600 0.00109800 1 O O11 1 0.38103800 0.85326000 0.75355800 1 O O12 1 0.95584200 0.34380300 0.31786800 1 O O13 1 0.61896200 0.14674000 0.24644200 1 O O14 1 0.69625300 0.67009600 0.50109800 1 O O15 1 0.54415800 0.34380300 0.81786800 1 O O16 1 0.45584200 0.65619700 0.18213200 1 O O17 1 0.04415800 0.65619700 0.68213200 1 O O18 1 0.11896200 0.85326000 0.25355800 1 O O19 1 0.30374700 0.32990400 0.49890200 1 " 559348,mp-559348,False,0.0,-3.334657217833334,2002,"# generated using pymatgen data_BaZr(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.95031483 _cell_length_b 11.95031483 _cell_length_c 11.95031481 _cell_angle_alpha 25.24661982 _cell_angle_beta 25.24661982 _cell_angle_gamma 25.24662069 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZr(BO3)2 _chemical_formula_sum 'Ba2 Zr2 B4 O12' _cell_volume 273.21452339 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.50000000 1 B B4 1 0.63111100 0.63111100 0.63111100 1 B B5 1 0.86888900 0.86888900 0.86888900 1 B B6 1 0.36888900 0.36888900 0.36888900 1 B B7 1 0.13111100 0.13111100 0.13111100 1 O O8 1 0.33672400 0.83207400 0.22192400 1 O O9 1 0.33207400 0.83672400 0.72192400 1 O O10 1 0.16327600 0.27807600 0.66792600 1 O O11 1 0.72192400 0.33207400 0.83672400 1 O O12 1 0.66327600 0.16792600 0.77807600 1 O O13 1 0.27807600 0.66792600 0.16327600 1 O O14 1 0.66792600 0.16327600 0.27807600 1 O O15 1 0.83207400 0.22192400 0.33672400 1 O O16 1 0.16792600 0.77807600 0.66327600 1 O O17 1 0.77807600 0.66327600 0.16792600 1 O O18 1 0.22192400 0.33672400 0.83207400 1 O O19 1 0.83672400 0.72192400 0.33207400 1 " 20139,mp-20139,False,0.03577038999999971,-0.03934023719827806,2002,"# generated using pymatgen data_Mn3Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.65149800 _cell_length_b 3.65149800 _cell_length_c 3.65149800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Ge _chemical_formula_sum 'Mn3 Ge1' _cell_volume 48.68702089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.50000000 1 Mn Mn1 1 0.50000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.50000000 1 Ge Ge3 1 0.00000000 0.00000000 0.00000000 1 " 1200535,mp-1200535,False,0.22842302060000197,-2.0111366796000003,2002,"# generated using pymatgen data_AlB2P2H7O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.44914899 _cell_length_b 10.44914899 _cell_length_c 7.26816973 _cell_angle_alpha 85.23316800 _cell_angle_beta 85.23316800 _cell_angle_gamma 43.99072585 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlB2P2H7O13 _chemical_formula_sum 'Al2 B4 P4 H14 O26' _cell_volume 548.95164050 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.50000000 0.50000000 1 Al Al1 1 0.50000000 0.00000000 0.00000000 1 B B2 1 0.82664500 0.39073800 0.29512800 1 B B3 1 0.60926200 0.17335500 0.20487200 1 B B4 1 0.17335500 0.60926200 0.70487200 1 B B5 1 0.39073800 0.82664500 0.79512800 1 P P6 1 0.75225700 0.58204500 0.93021600 1 P P7 1 0.41795500 0.24774300 0.56978400 1 P P8 1 0.24774300 0.41795500 0.06978400 1 P P9 1 0.58204500 0.75225700 0.43021600 1 H H10 1 0.80969000 0.19031000 0.25000000 1 H H11 1 0.19031000 0.80969000 0.75000000 1 H H12 1 0.91170100 0.73406300 0.68481300 1 H H13 1 0.26593700 0.08829900 0.81518700 1 H H14 1 0.08829900 0.26593700 0.31518700 1 H H15 1 0.73406300 0.91170100 0.18481300 1 H H16 1 0.33714500 0.59643700 0.20279500 1 H H17 1 0.40356300 0.66285500 0.29720500 1 H H18 1 0.66285500 0.40356300 0.79720500 1 H H19 1 0.59643700 0.33714500 0.70279500 1 H H20 1 0.66095000 0.98801600 0.68268700 1 H H21 1 0.01198400 0.33905000 0.81731300 1 H H22 1 0.33905000 0.01198400 0.31731300 1 H H23 1 0.98801600 0.66095000 0.18268700 1 O O24 1 0.86110900 0.24480200 0.32286300 1 O O25 1 0.75519800 0.13889100 0.17713700 1 O O26 1 0.13889100 0.75519800 0.67713700 1 O O27 1 0.24480200 0.86110900 0.82286300 1 O O28 1 0.84669800 0.43250300 0.07985600 1 O O29 1 0.56749700 0.15330200 0.42014400 1 O O30 1 0.15330200 0.56749700 0.92014400 1 O O31 1 0.43250300 0.84669800 0.57985600 1 O O32 1 0.91888300 0.46492300 0.76531900 1 O O33 1 0.53507700 0.08111700 0.73468100 1 O O34 1 0.08111700 0.53507700 0.23468100 1 O O35 1 0.46492300 0.91888300 0.26531900 1 O O36 1 0.58308000 0.64060900 0.85632700 1 O O37 1 0.35939100 0.41692000 0.64367300 1 O O38 1 0.41692000 0.35939100 0.14367300 1 O O39 1 0.64060900 0.58308000 0.35632700 1 O O40 1 0.29229600 0.70770400 0.25000000 1 O O41 1 0.70770400 0.29229600 0.75000000 1 O O42 1 0.02326100 0.63019500 0.61926000 1 O O43 1 0.36980500 0.97673900 0.88074000 1 O O44 1 0.97673900 0.36980500 0.38074000 1 O O45 1 0.63019500 0.02326100 0.11926000 1 O O46 1 0.71599900 0.74928100 0.96732000 1 O O47 1 0.25071900 0.28400100 0.53268000 1 O O48 1 0.28400100 0.25071900 0.03268000 1 O O49 1 0.74928100 0.71599900 0.46732000 1 " 1200431,mp-1200431,False,0.08232927999999973,-2.6744885963362073,2002,"# generated using pymatgen data_BaTbMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58259100 _cell_length_b 7.79015800 _cell_length_c 11.14421943 _cell_angle_alpha 89.99825029 _cell_angle_beta 89.89582177 _cell_angle_gamma 89.99908064 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbMn2O6 _chemical_formula_sum 'Ba4 Tb4 Mn8 O24' _cell_volume 484.65312097 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.74765800 0.99817400 0.12513600 1 Ba Ba1 1 0.25234200 0.00182600 0.87486400 1 Ba Ba2 1 0.74710800 0.99789800 0.62558200 1 Ba Ba3 1 0.25289200 0.00210200 0.37441800 1 Tb Tb4 1 0.72988100 0.49669800 0.12940700 1 Tb Tb5 1 0.27011900 0.50330200 0.87059300 1 Tb Tb6 1 0.77832700 0.49559100 0.62100300 1 Tb Tb7 1 0.22167300 0.50440900 0.37899700 1 Mn Mn8 1 0.25055000 0.26009600 0.12496100 1 Mn Mn9 1 0.74945000 0.73990400 0.87503900 1 Mn Mn10 1 0.24885300 0.25530000 0.62378000 1 Mn Mn11 1 0.75114700 0.74470000 0.37622000 1 Mn Mn12 1 0.24898000 0.74152100 0.12463900 1 Mn Mn13 1 0.75102000 0.25847900 0.87536100 1 Mn Mn14 1 0.25071500 0.74574700 0.62397900 1 Mn Mn15 1 0.74928500 0.25425300 0.37602100 1 O O16 1 0.51776000 0.27507000 0.25099400 1 O O17 1 0.48224000 0.72493000 0.74900600 1 O O18 1 0.48430200 0.27634500 0.74654000 1 O O19 1 0.51569800 0.72365500 0.25346000 1 O O20 1 0.50808200 0.27016200 0.00240300 1 O O21 1 0.49191800 0.72983800 0.99759700 1 O O22 1 0.49256000 0.28121800 0.49868000 1 O O23 1 0.50744000 0.71878200 0.50132000 1 O O24 1 0.23736300 0.00044300 0.12416500 1 O O25 1 0.76263700 0.99955700 0.87583500 1 O O26 1 0.24513500 0.00016600 0.62706100 1 O O27 1 0.75486500 0.99983400 0.37293900 1 O O28 1 0.30433000 0.50055400 0.13397100 1 O O29 1 0.69567000 0.49944600 0.86602900 1 O O30 1 0.20971100 0.50042400 0.60971300 1 O O31 1 0.79028900 0.49957600 0.39028700 1 O O32 1 0.00672900 0.30176200 0.00046100 1 O O33 1 0.99327100 0.69823800 0.99953900 1 O O34 1 0.99070900 0.26274500 0.50319600 1 O O35 1 0.00929100 0.73725500 0.49680400 1 O O36 1 0.00861000 0.28964600 0.24977700 1 O O37 1 0.99139000 0.71035400 0.75022300 1 O O38 1 0.99291500 0.28897900 0.75062600 1 O O39 1 0.00708500 0.71102100 0.24937400 1 " 30267,mp-30267,False,0.0,-0.4636848372222215,2002,"# generated using pymatgen data_CeGa4Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69711100 _cell_length_b 8.88420100 _cell_length_c 9.54489700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeGa4Os _chemical_formula_sum 'Ce6 Ga24 Os6' _cell_volume 652.70564905 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.16337400 0.75356100 0.25000000 1 Ce Ce1 1 0.16337400 0.24643900 0.25000000 1 Ce Ce2 1 0.83662600 0.75356100 0.75000000 1 Ce Ce3 1 0.83662600 0.24643900 0.75000000 1 Ce Ce4 1 0.67716100 0.50000000 0.25000000 1 Ce Ce5 1 0.32283900 0.50000000 0.75000000 1 Ga Ga6 1 0.00000000 0.50000000 0.50000000 1 Ga Ga7 1 0.00000000 0.50000000 0.00000000 1 Ga Ga8 1 0.12994700 0.00000000 0.75000000 1 Ga Ga9 1 0.87005300 0.00000000 0.25000000 1 Ga Ga10 1 0.33754800 0.00000000 0.06445300 1 Ga Ga11 1 0.33754800 0.00000000 0.43554700 1 Ga Ga12 1 0.66245200 0.00000000 0.93554700 1 Ga Ga13 1 0.66245200 0.00000000 0.56445300 1 Ga Ga14 1 0.65593000 0.50000000 0.58962700 1 Ga Ga15 1 0.65593000 0.50000000 0.91037300 1 Ga Ga16 1 0.34407000 0.50000000 0.41037300 1 Ga Ga17 1 0.34407000 0.50000000 0.08962700 1 Ga Ga18 1 0.82247300 0.76145200 0.07946800 1 Ga Ga19 1 0.82247300 0.23854800 0.42053200 1 Ga Ga20 1 0.17752700 0.76145200 0.92053200 1 Ga Ga21 1 0.17752700 0.23854800 0.57946800 1 Ga Ga22 1 0.17752700 0.23854800 0.92053200 1 Ga Ga23 1 0.17752700 0.76145200 0.57946800 1 Ga Ga24 1 0.82247300 0.23854800 0.07946800 1 Ga Ga25 1 0.82247300 0.76145200 0.42053200 1 Ga Ga26 1 0.54633300 0.84269100 0.25000000 1 Ga Ga27 1 0.54633300 0.15730900 0.25000000 1 Ga Ga28 1 0.45366700 0.84269100 0.75000000 1 Ga Ga29 1 0.45366700 0.15730900 0.75000000 1 Os Os30 1 0.50000000 0.73979400 0.00000000 1 Os Os31 1 0.50000000 0.26020600 0.50000000 1 Os Os32 1 0.50000000 0.26020600 0.00000000 1 Os Os33 1 0.50000000 0.73979400 0.50000000 1 Os Os34 1 0.00000000 0.00000000 0.00000000 1 Os Os35 1 0.00000000 0.00000000 0.50000000 1 " 559295,mp-559295,False,0.008426251874999124,-2.326059420347223,2002,"# generated using pymatgen data_FePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.92097300 _cell_length_b 9.35021100 _cell_length_c 9.78831400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePO4 _chemical_formula_sum 'Fe8 P8 O32' _cell_volume 816.47243870 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.06413100 0.21423300 0.60352000 1 Fe Fe1 1 0.43586900 0.78576700 0.10352000 1 Fe Fe2 1 0.43586900 0.71423300 0.60352000 1 Fe Fe3 1 0.56413100 0.21423300 0.89648000 1 Fe Fe4 1 0.06413100 0.28576700 0.10352000 1 Fe Fe5 1 0.56413100 0.28576700 0.39648000 1 Fe Fe6 1 0.93586900 0.78576700 0.39648000 1 Fe Fe7 1 0.93586900 0.71423300 0.89648000 1 P P8 1 0.61974300 0.62025900 0.32814400 1 P P9 1 0.38025700 0.12025900 0.17185600 1 P P10 1 0.11974300 0.87974100 0.67185600 1 P P11 1 0.38025700 0.37974100 0.67185600 1 P P12 1 0.61974300 0.87974100 0.82814400 1 P P13 1 0.88025700 0.37974100 0.82814400 1 P P14 1 0.88025700 0.12025900 0.32814400 1 P P15 1 0.11974300 0.62025900 0.17185600 1 O O16 1 0.60150000 0.69578100 0.18853300 1 O O17 1 0.88617700 0.54309700 0.80555500 1 O O18 1 0.51017000 0.16801000 0.07707400 1 O O19 1 0.48983000 0.66801000 0.42292600 1 O O20 1 0.11382300 0.04309700 0.69444500 1 O O21 1 0.51017000 0.33199000 0.57707400 1 O O22 1 0.98983000 0.83199000 0.57707400 1 O O23 1 0.27198100 0.65936600 0.10726000 1 O O24 1 0.89850000 0.19578100 0.18853300 1 O O25 1 0.01017000 0.33199000 0.92292600 1 O O26 1 0.72801900 0.15936600 0.39274000 1 O O27 1 0.10150000 0.69578100 0.31146700 1 O O28 1 0.39850000 0.19578100 0.31146700 1 O O29 1 0.60150000 0.80421900 0.68853300 1 O O30 1 0.48983000 0.83199000 0.92292600 1 O O31 1 0.22801900 0.15936600 0.10726000 1 O O32 1 0.11382300 0.45690300 0.19444500 1 O O33 1 0.22801900 0.34063400 0.60726000 1 O O34 1 0.01017000 0.16801000 0.42292600 1 O O35 1 0.72801900 0.34063400 0.89274000 1 O O36 1 0.27198100 0.84063400 0.60726000 1 O O37 1 0.38617700 0.95690300 0.19444500 1 O O38 1 0.89850000 0.30421900 0.68853300 1 O O39 1 0.88617700 0.95690300 0.30555500 1 O O40 1 0.77198100 0.84063400 0.89274000 1 O O41 1 0.77198100 0.65936600 0.39274000 1 O O42 1 0.98983000 0.66801000 0.07707400 1 O O43 1 0.61382300 0.04309700 0.80555500 1 O O44 1 0.61382300 0.45690300 0.30555500 1 O O45 1 0.39850000 0.30421900 0.81146700 1 O O46 1 0.38617700 0.54309700 0.69444500 1 O O47 1 0.10150000 0.80421900 0.81146700 1 " 19908,mp-19908,False,0.0,-3.803622284375,2002,"# generated using pymatgen data_EuF3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46965800 _cell_length_b 6.68342800 _cell_length_c 7.12519000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuF3 _chemical_formula_sum 'Eu4 F12' _cell_volume 212.84821747 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.94252200 0.63387300 0.75000000 1 Eu Eu1 1 0.44252200 0.86612700 0.25000000 1 Eu Eu2 1 0.55747800 0.13387300 0.75000000 1 Eu Eu3 1 0.05747800 0.36612700 0.25000000 1 F F4 1 0.39086200 0.16454700 0.43446500 1 F F5 1 0.89086200 0.33545300 0.56553500 1 F F6 1 0.10913800 0.66454700 0.06553500 1 F F7 1 0.60913800 0.83545300 0.93446500 1 F F8 1 0.57840400 0.52041300 0.25000000 1 F F9 1 0.07840400 0.97958700 0.75000000 1 F F10 1 0.92159600 0.02041300 0.25000000 1 F F11 1 0.42159600 0.47958700 0.75000000 1 F F12 1 0.39086200 0.16454700 0.06553500 1 F F13 1 0.89086200 0.33545300 0.93446500 1 F F14 1 0.10913800 0.66454700 0.43446500 1 F F15 1 0.60913800 0.83545300 0.56553500 1 " 760678,mp-760678,False,0.0,-2.137211627826087,2002,"# generated using pymatgen data_Sb2H4AuF16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58314000 _cell_length_b 5.97117599 _cell_length_c 9.41164288 _cell_angle_alpha 89.35301688 _cell_angle_beta 86.00942861 _cell_angle_gamma 87.57736264 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2H4AuF16 _chemical_formula_sum 'Sb2 H4 Au1 F16' _cell_volume 312.71306508 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.42705700 0.29114900 0.73832900 1 Sb Sb1 1 0.57294300 0.70885100 0.26167100 1 H H2 1 0.10590400 0.21497900 0.24327800 1 H H3 1 0.08492400 0.24435100 0.45428400 1 H H4 1 0.91507600 0.75564900 0.54571600 1 H H5 1 0.89409600 0.78502100 0.75672200 1 Au Au6 1 0.00000000 0.00000000 0.00000000 1 F F7 1 0.01321100 0.75934100 0.62778300 1 F F8 1 0.18828800 0.19565300 0.14238800 1 F F9 1 0.17582700 0.26434000 0.60703400 1 F F10 1 0.19992800 0.45576100 0.86207000 1 F F11 1 0.34193000 0.71274300 0.12057200 1 F F12 1 0.29446300 0.01430900 0.83473400 1 F F13 1 0.36877900 0.90635400 0.37593400 1 F F14 1 0.45229400 0.44589200 0.35041000 1 F F15 1 0.54770600 0.55410800 0.64959000 1 F F16 1 0.63122100 0.09364600 0.62406600 1 F F17 1 0.70553700 0.98569100 0.16526600 1 F F18 1 0.65807000 0.28725700 0.87942800 1 F F19 1 0.80007200 0.54423900 0.13793000 1 F F20 1 0.82417300 0.73566000 0.39296600 1 F F21 1 0.81171200 0.80434700 0.85761200 1 F F22 1 0.98678900 0.24065900 0.37221700 1 " 23597,mp-23597,False,0.0,-2.6179089212035156,2002,"# generated using pymatgen data_Sr4Mn3(ClO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91953792 _cell_length_b 3.91953769 _cell_length_c 16.67171115 _cell_angle_alpha 96.75076295 _cell_angle_beta 96.75076133 _cell_angle_gamma 89.99999481 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Mn3(ClO4)2 _chemical_formula_sum 'Sr4 Mn3 Cl2 O8' _cell_volume 252.55982271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.67802900 0.67802800 0.35605600 1 Sr Sr1 1 0.32197300 0.32197200 0.64394400 1 Sr Sr2 1 0.55708300 0.55708100 0.11416500 1 Sr Sr3 1 0.44291700 0.44291800 0.88583400 1 Mn Mn4 1 0.00000000 0.00000000 0.00000000 1 Mn Mn5 1 0.88035400 0.88035400 0.76070700 1 Mn Mn6 1 0.11964800 0.11964600 0.23929300 1 Cl Cl7 1 0.21450200 0.21450400 0.42900500 1 Cl Cl8 1 0.78549700 0.78549800 0.57099500 1 O O9 1 0.12882000 0.62882000 0.25764100 1 O O10 1 0.37118100 0.87117900 0.74235900 1 O O11 1 0.99999900 0.49999900 0.00000000 1 O O12 1 0.50000100 0.00000000 0.00000000 1 O O13 1 0.62882100 0.12882000 0.25764100 1 O O14 1 0.05988100 0.05988300 0.11976400 1 O O15 1 0.87118000 0.37118000 0.74235900 1 O O16 1 0.94011900 0.94011900 0.88023600 1 " 559284,mp-559284,False,0.0,-2.9794121660256403,2002,"# generated using pymatgen data_Rb2Al2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66724500 _cell_length_b 9.01021600 _cell_length_c 12.07563223 _cell_angle_alpha 75.93522205 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Al2B2O7 _chemical_formula_sum 'Rb8 Al8 B8 O28' _cell_volume 809.21853689 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.36028100 0.96544400 0.12770900 1 Rb Rb1 1 0.86028100 0.03455600 0.37229100 1 Rb Rb2 1 0.86682500 0.54342500 0.85269100 1 Rb Rb3 1 0.36682500 0.45657500 0.64730900 1 Rb Rb4 1 0.63317500 0.54342500 0.35269100 1 Rb Rb5 1 0.63971900 0.03455600 0.87229100 1 Rb Rb6 1 0.13971900 0.96544400 0.62770900 1 Rb Rb7 1 0.13317500 0.45657500 0.14730900 1 Al Al8 1 0.87650900 0.34186100 0.62184100 1 Al Al9 1 0.62349100 0.34186100 0.12184100 1 Al Al10 1 0.37650900 0.65813900 0.87815900 1 Al Al11 1 0.58279100 0.81502100 0.63414300 1 Al Al12 1 0.41720900 0.18497900 0.36585700 1 Al Al13 1 0.08279100 0.18497900 0.86585700 1 Al Al14 1 0.91720900 0.81502100 0.13414300 1 Al Al15 1 0.12349100 0.65813900 0.37815900 1 B B16 1 0.41133100 0.84431700 0.41168000 1 B B17 1 0.11604300 0.31862900 0.43789600 1 B B18 1 0.58866900 0.15568300 0.58832000 1 B B19 1 0.61604300 0.68137100 0.06210400 1 B B20 1 0.08866900 0.84431700 0.91168000 1 B B21 1 0.38395700 0.31862900 0.93789600 1 B B22 1 0.88395700 0.68137100 0.56210400 1 B B23 1 0.91133100 0.15568300 0.08832000 1 O O24 1 0.53858800 0.22928400 0.47924300 1 O O25 1 0.80845700 0.79727400 0.60372100 1 O O26 1 0.96946800 0.28188100 0.50515800 1 O O27 1 0.01913300 0.30784000 0.73753800 1 O O28 1 0.46946800 0.71811900 0.99484200 1 O O29 1 0.54217600 0.00630900 0.63861500 1 O O30 1 0.81205600 0.53677800 0.58860200 1 O O31 1 0.45782400 0.99369100 0.36138500 1 O O32 1 0.30845700 0.20272600 0.89627900 1 O O33 1 0.03858800 0.77071600 0.02075700 1 O O34 1 0.46141200 0.77071600 0.52075700 1 O O35 1 0.31205600 0.46322200 0.91139800 1 O O36 1 0.68794400 0.53677800 0.08860200 1 O O37 1 0.18000300 0.76332800 0.84650700 1 O O38 1 0.31999700 0.76332800 0.34650700 1 O O39 1 0.51913300 0.69216000 0.76246200 1 O O40 1 0.95782400 0.00630900 0.13861500 1 O O41 1 0.18794400 0.46322200 0.41139800 1 O O42 1 0.19154300 0.20272600 0.39627900 1 O O43 1 0.68000300 0.23667200 0.65349300 1 O O44 1 0.04217600 0.99369100 0.86138500 1 O O45 1 0.03053200 0.71811900 0.49484200 1 O O46 1 0.96141200 0.22928400 0.97924300 1 O O47 1 0.69154300 0.79727400 0.10372100 1 O O48 1 0.81999700 0.23667200 0.15349300 1 O O49 1 0.53053200 0.28188100 0.00515800 1 O O50 1 0.48086700 0.30784000 0.23753800 1 O O51 1 0.98086700 0.69216000 0.26246200 1 " 21062,mp-21062,False,0.11721662578543945,-0.3265300031992335,2002,"# generated using pymatgen data_YbMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85303130 _cell_length_b 6.85303130 _cell_length_c 4.38650800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999327 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbMnGe _chemical_formula_sum 'Yb3 Mn3 Ge3' _cell_volume 178.40828482 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.56859600 0.00000000 1 Yb Yb1 1 0.43140400 0.43140400 0.00000000 1 Yb Yb2 1 0.56859600 0.00000000 0.00000000 1 Mn Mn3 1 0.76775200 0.76775200 0.50000000 1 Mn Mn4 1 0.23224800 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.23224800 0.50000000 1 Ge Ge6 1 0.66666700 0.33333300 0.50000000 1 Ge Ge7 1 0.00000000 0.00000000 0.00000000 1 Ge Ge8 1 0.33333300 0.66666700 0.50000000 1 " 1200484,mp-1200484,False,0.195694304551286,-2.1266901089478334,2002,"# generated using pymatgen data_Na3(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01182100 _cell_length_b 9.45880100 _cell_length_c 13.27247388 _cell_angle_alpha 54.59221046 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3(PO4)2 _chemical_formula_sum 'Na12 P8 O32' _cell_volume 717.46798248 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.84881400 0.33417700 0.73349000 1 Na Na1 1 0.65118600 0.33417700 0.23349000 1 Na Na2 1 0.15118600 0.66582300 0.26651000 1 Na Na3 1 0.34881400 0.66582300 0.76651000 1 Na Na4 1 0.87728700 0.99718800 0.24823900 1 Na Na5 1 0.62271300 0.99718800 0.74823900 1 Na Na6 1 0.12271300 0.00281200 0.75176100 1 Na Na7 1 0.37728700 0.00281200 0.25176100 1 Na Na8 1 0.64349200 0.70672300 0.56149200 1 Na Na9 1 0.85650800 0.70672300 0.06149200 1 Na Na10 1 0.35650800 0.29327700 0.43850800 1 Na Na11 1 0.14349200 0.29327700 0.93850800 1 P P12 1 0.33542600 0.33723600 0.67559600 1 P P13 1 0.16457400 0.33723600 0.17559600 1 P P14 1 0.66457400 0.66276400 0.32440400 1 P P15 1 0.83542600 0.66276400 0.82440400 1 P P16 1 0.15608200 0.68424900 0.51534100 1 P P17 1 0.34391800 0.68424900 0.01534100 1 P P18 1 0.84391800 0.31575100 0.48465900 1 P P19 1 0.65608200 0.31575100 0.98465900 1 O O20 1 0.38223100 0.20716500 0.64599700 1 O O21 1 0.11776900 0.20716500 0.14599700 1 O O22 1 0.61776900 0.79283500 0.35400300 1 O O23 1 0.88223100 0.79283500 0.85400300 1 O O24 1 0.51710600 0.39934900 0.70493000 1 O O25 1 0.98289400 0.39934900 0.20493000 1 O O26 1 0.48289400 0.60065100 0.29507000 1 O O27 1 0.01710600 0.60065100 0.79507000 1 O O28 1 0.17880300 0.27358500 0.77176700 1 O O29 1 0.32119700 0.27358500 0.27176700 1 O O30 1 0.82119700 0.72641500 0.22823300 1 O O31 1 0.67880300 0.72641500 0.72823300 1 O O32 1 0.96721900 0.63118500 0.58649200 1 O O33 1 0.53278100 0.63118500 0.08649200 1 O O34 1 0.03278100 0.36881500 0.41350800 1 O O35 1 0.46721900 0.36881500 0.91350800 1 O O36 1 0.30490400 0.75768300 0.56030300 1 O O37 1 0.19509600 0.75768300 0.06030300 1 O O38 1 0.69509600 0.24231700 0.43969700 1 O O39 1 0.80490400 0.24231700 0.93969700 1 O O40 1 0.12618600 0.79839800 0.37595800 1 O O41 1 0.37381400 0.79839800 0.87595800 1 O O42 1 0.87381400 0.20160200 0.62404200 1 O O43 1 0.62618600 0.20160200 0.12404200 1 O O44 1 0.25553600 0.50821000 0.54344300 1 O O45 1 0.24446400 0.50821000 0.04344300 1 O O46 1 0.74446400 0.49179000 0.45655700 1 O O47 1 0.75553600 0.49179000 0.95655700 1 O O48 1 0.77820200 0.02783700 0.42845500 1 O O49 1 0.72179800 0.02783700 0.92845500 1 O O50 1 0.22179800 0.97216300 0.57154500 1 O O51 1 0.27820200 0.97216300 0.07154500 1 " 583213,mp-583213,False,0.0,-0.5665872685416669,2002,"# generated using pymatgen data_HgI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.97453537 _cell_length_b 15.97453537 _cell_length_c 15.97453537 _cell_angle_alpha 130.95130777 _cell_angle_beta 130.95130777 _cell_angle_gamma 71.89045220 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgI2 _chemical_formula_sum 'Hg16 I32' _cell_volume 2274.40090530 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.94393800 0.18629900 0.00692700 1 Hg Hg1 1 0.43629900 0.69393800 0.50692700 1 Hg Hg2 1 0.06298900 0.05606200 0.24236100 1 Hg Hg3 1 0.31370100 0.55606200 0.99307300 1 Hg Hg4 1 0.80606200 0.06370100 0.49307300 1 Hg Hg5 1 0.93629900 0.42937200 0.74236100 1 Hg Hg6 1 0.57062800 0.31298900 0.50692700 1 Hg Hg7 1 0.68701100 0.19393800 0.25763900 1 Hg Hg8 1 0.17937200 0.93701100 0.99307300 1 Hg Hg9 1 0.67937200 0.68629900 0.24236100 1 Hg Hg10 1 0.18701100 0.92937200 0.49307300 1 Hg Hg11 1 0.44393800 0.43701100 0.75763900 1 Hg Hg12 1 0.07062800 0.56370100 0.25763900 1 Hg Hg13 1 0.56298900 0.32062800 0.00692700 1 Hg Hg14 1 0.30606200 0.81298900 0.74236100 1 Hg Hg15 1 0.81370100 0.82062800 0.75763900 1 I I16 1 0.62500000 0.62993800 0.50493800 1 I I17 1 0.87006200 0.87500000 0.49506200 1 I I18 1 0.49615700 0.25535100 0.25226000 1 I I19 1 0.87106500 0.87106500 0.00000000 1 I I20 1 0.62500000 0.12993800 0.00493800 1 I I21 1 0.37993800 0.37500000 0.50493800 1 I I22 1 0.50309100 0.75535100 0.75919400 1 I I23 1 0.74690900 0.00610300 0.75226000 1 I I24 1 0.37893500 0.87893500 0.50000000 1 I I25 1 0.75384300 0.50610300 0.25919400 1 I I26 1 0.24464900 0.00384300 0.74774000 1 I I27 1 0.87893500 0.37893500 0.50000000 1 I I28 1 0.12500000 0.62006200 0.99506200 1 I I29 1 0.37006200 0.87500000 0.99506200 1 I I30 1 0.00309100 0.24389700 0.74774000 1 I I31 1 0.75610300 0.50384300 0.75919400 1 I I32 1 0.62106500 0.12106500 0.50000000 1 I I33 1 0.25384300 0.99464900 0.24774000 1 I I34 1 0.12500000 0.12006200 0.49506200 1 I I35 1 0.24690900 0.49464900 0.74080600 1 I I36 1 0.25610300 0.49690900 0.25226000 1 I I37 1 0.12106500 0.62106500 0.50000000 1 I I38 1 0.00535100 0.25309100 0.25919400 1 I I39 1 0.12893500 0.12893500 0.00000000 1 I I40 1 0.50535100 0.24615700 0.75226000 1 I I41 1 0.74464900 0.99690900 0.24080600 1 I I42 1 0.37106500 0.37106500 0.00000000 1 I I43 1 0.49389700 0.75309100 0.24774000 1 I I44 1 0.99389700 0.74615700 0.74080600 1 I I45 1 0.87993800 0.37500000 0.00493800 1 I I46 1 0.62893500 0.62893500 0.00000000 1 I I47 1 0.99615700 0.74389700 0.24080600 1 " 18230,mp-18230,False,0.016772574545454777,-0.5133038017329544,2002,"# generated using pymatgen data_Si(Hg2Se3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63242707 _cell_length_b 7.63242707 _cell_length_c 13.18424906 _cell_angle_alpha 72.71250022 _cell_angle_beta 72.71250022 _cell_angle_gamma 59.92178419 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si(Hg2Se3)2 _chemical_formula_sum 'Si2 Hg8 Se12' _cell_volume 624.29327887 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.67771100 0.14005100 0.39703300 1 Si Si1 1 0.14005100 0.67771100 0.89703300 1 Hg Hg2 1 0.27511000 0.67384200 0.30899800 1 Hg Hg3 1 0.67384200 0.27511000 0.80899800 1 Hg Hg4 1 0.79567000 0.89762000 0.15478900 1 Hg Hg5 1 0.89762000 0.79567000 0.65478900 1 Hg Hg6 1 0.54731100 0.77258300 0.95846000 1 Hg Hg7 1 0.77258300 0.54731100 0.45846000 1 Hg Hg8 1 0.08162300 0.27065400 0.14237600 1 Hg Hg9 1 0.27065400 0.08162300 0.64237600 1 Se Se10 1 0.54279100 0.03071200 0.76796700 1 Se Se11 1 0.03071200 0.54279100 0.26796700 1 Se Se12 1 0.99209000 0.97137800 0.44675100 1 Se Se13 1 0.97137800 0.99209000 0.94675100 1 Se Se14 1 0.97035300 0.48109300 0.94538300 1 Se Se15 1 0.48109300 0.97035300 0.44538300 1 Se Se16 1 0.70780500 0.25090500 0.21338100 1 Se Se17 1 0.25090500 0.70780500 0.71338100 1 Se Se18 1 0.42332700 0.90862200 0.14779600 1 Se Se19 1 0.90862200 0.42332700 0.64779600 1 Se Se20 1 0.47921500 0.42913500 0.47656500 1 Se Se21 1 0.42913500 0.47921500 0.97656500 1 " 554867,mp-554867,False,0.31865366071428447,-3.016918300714287,2002,"# generated using pymatgen data_Ta2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.70041200 _cell_length_b 3.89209400 _cell_length_c 6.52674900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2O5 _chemical_formula_sum 'Ta2 O5' _cell_volume 94.00053222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.00000000 0.50000000 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.50000000 0.50000000 0.50000000 1 O O3 1 0.00000000 0.00000000 0.67965500 1 O O4 1 0.00000000 0.50000000 0.00000000 1 O O5 1 0.50000000 0.00000000 0.00000000 1 O O6 1 0.00000000 0.00000000 0.32034500 1 " 30254,mp-30254,False,0.0,-0.5190108482222219,2002,"# generated using pymatgen data_Ba3(LiSn2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.96705371 _cell_length_b 9.96705371 _cell_length_c 6.89966016 _cell_angle_alpha 81.77321006 _cell_angle_beta 81.77321006 _cell_angle_gamma 39.76064010 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(LiSn2)4 _chemical_formula_sum 'Ba3 Li4 Sn8' _cell_volume 433.28209597 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.32273500 0.32273500 0.31407300 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Ba Ba2 1 0.67726500 0.67726500 0.68592700 1 Li Li3 1 0.78741400 0.78741400 0.12988200 1 Li Li4 1 0.21258600 0.21258600 0.87011800 1 Li Li5 1 0.78441900 0.21558100 0.50000000 1 Li Li6 1 0.21558100 0.78441900 0.50000000 1 Sn Sn7 1 0.41514800 0.88649500 0.19623400 1 Sn Sn8 1 0.58485200 0.11350500 0.80376600 1 Sn Sn9 1 0.88649500 0.41514800 0.19623400 1 Sn Sn10 1 0.12859900 0.12859900 0.54926800 1 Sn Sn11 1 0.87140100 0.87140100 0.45073200 1 Sn Sn12 1 0.48427300 0.48427300 0.79732900 1 Sn Sn13 1 0.51572700 0.51572700 0.20267100 1 Sn Sn14 1 0.11350500 0.58485200 0.80376600 1 " 10795,mp-10795,False,0.0003142916153819897,-1.090503189541667,2002,"# generated using pymatgen data_TaTlS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52349300 _cell_length_b 9.42706500 _cell_length_c 14.72465400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaTlS3 _chemical_formula_sum 'Ta4 Tl4 S12' _cell_volume 489.09701594 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.25000000 0.15906300 0.43038500 1 Ta Ta1 1 0.75000000 0.84093700 0.56961500 1 Ta Ta2 1 0.25000000 0.65906300 0.06961500 1 Ta Ta3 1 0.75000000 0.34093700 0.93038500 1 Tl Tl4 1 0.75000000 0.01658700 0.17254500 1 Tl Tl5 1 0.25000000 0.98341300 0.82745500 1 Tl Tl6 1 0.75000000 0.51658700 0.32745500 1 Tl Tl7 1 0.25000000 0.48341300 0.67254500 1 S S8 1 0.25000000 0.02281200 0.59619900 1 S S9 1 0.75000000 0.97718800 0.40380100 1 S S10 1 0.25000000 0.52281200 0.90380100 1 S S11 1 0.75000000 0.47718800 0.09619900 1 S S12 1 0.25000000 0.24893100 0.28809700 1 S S13 1 0.75000000 0.75106900 0.71190300 1 S S14 1 0.25000000 0.74893100 0.21190300 1 S S15 1 0.75000000 0.25106900 0.78809700 1 S S16 1 0.25000000 0.19307800 0.99841000 1 S S17 1 0.75000000 0.80692200 0.00159000 1 S S18 1 0.25000000 0.69307800 0.50159000 1 S S19 1 0.75000000 0.30692200 0.49841000 1 " 10796,mp-10796,False,0.0,-0.9659431037239591,2002,"# generated using pymatgen data_HgSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09085500 _cell_length_b 5.17040400 _cell_length_c 6.83950100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSeO4 _chemical_formula_sum 'Hg2 Se2 O8' _cell_volume 180.02782049 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.13968600 0.50800700 0.50000000 1 Hg Hg1 1 0.86031400 0.00800700 0.00000000 1 Se Se2 1 0.66503200 0.97931800 0.50000000 1 Se Se3 1 0.33496800 0.47931800 0.00000000 1 O O4 1 0.70186300 0.30008800 0.50000000 1 O O5 1 0.29813700 0.80008800 0.00000000 1 O O6 1 0.34293100 0.91594700 0.50000000 1 O O7 1 0.65706900 0.41594700 0.00000000 1 O O8 1 0.81612100 0.83422000 0.69238100 1 O O9 1 0.18387900 0.33422000 0.80761900 1 O O10 1 0.18387900 0.33422000 0.19238100 1 O O11 1 0.81612100 0.83422000 0.30761900 1 " 10797,mp-10797,False,0.0,-0.5268188912499996,2002,"# generated using pymatgen data_CaSiNi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98335061 _cell_length_b 3.98335061 _cell_length_c 9.88753300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001018 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiNi2 _chemical_formula_sum 'Ca2 Si2 Ni4' _cell_volume 135.86750558 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.66666700 0.33333300 0.75000000 1 Ca Ca1 1 0.33333300 0.66666700 0.25000000 1 Si Si2 1 0.00000000 0.00000000 0.50000000 1 Si Si3 1 0.00000000 0.00000000 0.00000000 1 Ni Ni4 1 0.66666700 0.33333300 0.45832200 1 Ni Ni5 1 0.33333300 0.66666700 0.54167800 1 Ni Ni6 1 0.33333300 0.66666700 0.95832200 1 Ni Ni7 1 0.66666700 0.33333300 0.04167800 1 " 1190783,mp-1190783,False,0.16661423450000168,-1.2253176960606056,2002,"# generated using pymatgen data_CuP2(HO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54602900 _cell_length_b 6.59755381 _cell_length_c 7.58457691 _cell_angle_alpha 96.19807019 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuP2(HO)4 _chemical_formula_sum 'Cu2 P4 H8 O8' _cell_volume 275.89915067 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.06051100 0.65741700 0.24945200 1 P P3 1 0.56051100 0.84258300 0.75054800 1 P P4 1 0.93948900 0.34258300 0.75054800 1 P P5 1 0.43948900 0.15741700 0.24945200 1 H H6 1 0.05594700 0.78741500 0.41060100 1 H H7 1 0.55594700 0.71258500 0.58939900 1 H H8 1 0.94405300 0.21258500 0.58939900 1 H H9 1 0.44405300 0.28741500 0.41060100 1 H H10 1 0.92685900 0.48418100 0.28522600 1 H H11 1 0.42685900 0.01581900 0.71477400 1 H H12 1 0.07314100 0.51581900 0.71477400 1 H H13 1 0.57314100 0.98418100 0.28522600 1 O O14 1 0.32563700 0.60078100 0.21748600 1 O O15 1 0.82563700 0.89921900 0.78251400 1 O O16 1 0.67436300 0.39921900 0.78251400 1 O O17 1 0.17436300 0.10078100 0.21748600 1 O O18 1 0.91466500 0.74901500 0.10532700 1 O O19 1 0.41466500 0.75098500 0.89467300 1 O O20 1 0.08533500 0.25098500 0.89467300 1 O O21 1 0.58533500 0.24901500 0.10532700 1 " 10964,mp-10964,False,0.0,-0.6166655072222215,2002,"# generated using pymatgen data_CeB2Ir2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86260466 _cell_length_b 5.86260466 _cell_length_c 5.86260466 _cell_angle_alpha 141.59062673 _cell_angle_beta 141.59062673 _cell_angle_gamma 55.44593355 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeB2Ir2C _chemical_formula_sum 'Ce1 B2 Ir2 C1' _cell_volume 77.20055519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.50000000 0.00000000 1 B B1 1 0.14623300 0.14623300 0.00000000 1 B B2 1 0.85376700 0.85376700 0.00000000 1 Ir Ir3 1 0.25000000 0.75000000 0.50000000 1 Ir Ir4 1 0.75000000 0.25000000 0.50000000 1 C C5 1 0.00000000 0.00000000 0.00000000 1 " 10965,mp-10965,False,0.0,-0.706687641666667,2002,"# generated using pymatgen data_DyAgSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32775700 _cell_length_b 4.32775700 _cell_length_c 10.55207600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyAgSb2 _chemical_formula_sum 'Dy2 Ag2 Sb4' _cell_volume 197.63490327 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.00000000 0.26404300 1 Dy Dy1 1 0.00000000 0.50000000 0.73595700 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.00000000 1 Sb Sb4 1 0.00000000 0.00000000 0.50000000 1 Sb Sb5 1 0.50000000 0.50000000 0.50000000 1 Sb Sb6 1 0.50000000 0.00000000 0.81539300 1 Sb Sb7 1 0.00000000 0.50000000 0.18460700 1 " 10966,mp-10966,False,0.00519831978070151,-2.518603683157894,2002,"# generated using pymatgen data_Tb2Cu(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99112500 _cell_length_b 7.31600589 _cell_length_c 8.04406403 _cell_angle_alpha 113.73381837 _cell_angle_beta 86.83751459 _cell_angle_gamma 103.21467038 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Cu(GeO3)4 _chemical_formula_sum 'Tb2 Cu1 Ge4 O12' _cell_volume 261.54385222 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.95352400 0.76952000 0.54837600 1 Tb Tb1 1 0.04647600 0.23048000 0.45162400 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 0.46017100 0.83045800 0.22350900 1 Ge Ge4 1 0.53982900 0.16954200 0.77649100 1 Ge Ge5 1 0.41869000 0.61609100 0.79682800 1 Ge Ge6 1 0.58131000 0.38390900 0.20317200 1 O O7 1 0.22720100 0.93314100 0.38738600 1 O O8 1 0.77279900 0.06685900 0.61261400 1 O O9 1 0.20815300 0.57644600 0.61331100 1 O O10 1 0.79184700 0.42355400 0.38668900 1 O O11 1 0.58097800 0.65612300 0.29239000 1 O O12 1 0.41902200 0.34387700 0.70761000 1 O O13 1 0.26714500 0.68714800 0.01188900 1 O O14 1 0.25669500 0.22339600 0.19214600 1 O O15 1 0.74330500 0.77660400 0.80785400 1 O O16 1 0.24736500 0.99509200 0.79756900 1 O O17 1 0.75263500 0.00490800 0.20243100 1 O O18 1 0.73285500 0.31285200 0.98811100 1 " 30302,mp-30302,False,0.011516754999998824,-1.9946831941666663,2002,"# generated using pymatgen data_HfBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.50625995 _cell_length_b 10.50625995 _cell_length_c 10.50626008 _cell_angle_alpha 19.91618060 _cell_angle_beta 19.91618060 _cell_angle_gamma 19.91617810 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBrN _chemical_formula_sum 'Hf2 Br2 N2' _cell_volume 117.71427230 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.79157900 0.79157900 0.79157900 1 Hf Hf1 1 0.20842100 0.20842100 0.20842100 1 Br Br2 1 0.60608800 0.60608800 0.60608800 1 Br Br3 1 0.39391200 0.39391200 0.39391200 1 N N4 1 0.86144900 0.86144900 0.86144900 1 N N5 1 0.13855100 0.13855100 0.13855100 1 " 10969,mp-10969,False,0.0,-0.08146699749999975,2002,"# generated using pymatgen data_CdCN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30488698 _cell_length_b 5.30488698 _cell_length_c 5.30488727 _cell_angle_alpha 39.79031285 _cell_angle_beta 39.79031285 _cell_angle_gamma 39.79030458 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCN2 _chemical_formula_sum 'Cd1 C1 N2' _cell_volume 55.07114758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 C C1 1 0.50000000 0.50000000 0.50000000 1 N N2 1 0.58454400 0.58454400 0.58454400 1 N N3 1 0.41545600 0.41545600 0.41545600 1 " 10970,mp-10970,False,0.0,-3.3216714470833333,2002,"# generated using pymatgen data_LiErO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16562500 _cell_length_b 6.13916300 _cell_length_c 6.20262425 _cell_angle_alpha 60.89066068 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiErO2 _chemical_formula_sum 'Li4 Er4 O8' _cell_volume 205.12593285 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.34917600 0.71589300 0.05291500 1 Li Li1 1 0.84917600 0.28410700 0.44708500 1 Li Li2 1 0.65082400 0.28410700 0.94708500 1 Li Li3 1 0.15082400 0.71589300 0.55291500 1 Er Er4 1 0.87072200 0.76363900 0.98254700 1 Er Er5 1 0.62927800 0.76363900 0.48254700 1 Er Er6 1 0.12927800 0.23636100 0.01745300 1 Er Er7 1 0.37072200 0.23636100 0.51745300 1 O O8 1 0.66441100 0.00429700 0.66635200 1 O O9 1 0.61059100 0.54462000 0.26518400 1 O O10 1 0.16441100 0.99570300 0.83364800 1 O O11 1 0.33558900 0.99570300 0.33364800 1 O O12 1 0.38940900 0.45538000 0.73481600 1 O O13 1 0.11059100 0.45538000 0.23481600 1 O O14 1 0.88940900 0.54462000 0.76518400 1 O O15 1 0.83558900 0.00429700 0.16635200 1 " 30303,mp-30303,False,0.0,-1.5692018181818177,2002,"# generated using pymatgen data_Bi4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82618000 _cell_length_b 7.00339064 _cell_length_c 7.90972338 _cell_angle_alpha 106.95003215 _cell_angle_beta 89.18062101 _cell_angle_gamma 101.98321590 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi4O7 _chemical_formula_sum 'Bi8 O14' _cell_volume 353.39469803 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.00000000 0.00000000 0.50000000 1 Bi Bi1 1 0.47810800 0.99668400 0.25747600 1 Bi Bi2 1 0.52189200 0.00331600 0.74252400 1 Bi Bi3 1 0.00000000 0.00000000 0.00000000 1 Bi Bi4 1 0.26422800 0.51535800 0.88020900 1 Bi Bi5 1 0.73577200 0.48464200 0.11979100 1 Bi Bi6 1 0.72788200 0.51010100 0.62328100 1 Bi Bi7 1 0.27211800 0.48989900 0.37671900 1 O O8 1 0.46849900 0.62957200 0.18470900 1 O O9 1 0.53150100 0.37042800 0.81529100 1 O O10 1 0.28970200 0.94263900 0.94118700 1 O O11 1 0.71029800 0.05736100 0.05881300 1 O O12 1 0.28698200 0.92443100 0.51793600 1 O O13 1 0.71301800 0.07556900 0.48206400 1 O O14 1 0.53153100 0.34544000 0.36267100 1 O O15 1 0.46846900 0.65456000 0.63732900 1 O O16 1 0.90286000 0.67766000 0.96215700 1 O O17 1 0.09714000 0.32234000 0.03784300 1 O O18 1 0.10369400 0.32201500 0.62661400 1 O O19 1 0.89630600 0.67798500 0.37338600 1 O O20 1 0.88365400 0.91050100 0.72697000 1 O O21 1 0.11634600 0.08949900 0.27303000 1 " 10971,mp-10971,False,0.0032420812499998064,-3.3184293658333335,2002,"# generated using pymatgen data_LiErO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06031899 _cell_length_b 6.06031899 _cell_length_c 6.06031899 _cell_angle_alpha 137.31012753 _cell_angle_beta 137.31012753 _cell_angle_gamma 61.96123037 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiErO2 _chemical_formula_sum 'Li2 Er2 O4' _cell_volume 101.12527193 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.75000000 0.25000000 0.50000000 1 Er Er2 1 0.50000000 0.50000000 0.00000000 1 Er Er3 1 0.25000000 0.75000000 0.50000000 1 O O4 1 0.72086000 0.72086000 0.00000000 1 O O5 1 0.27914000 0.27914000 0.00000000 1 O O6 1 0.47086000 0.97086000 0.50000000 1 O O7 1 0.02914000 0.52914000 0.50000000 1 " 30304,mp-30304,False,0.0,-1.7795944595454545,2002,"# generated using pymatgen data_Bi3SbO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69533400 _cell_length_b 7.03391451 _cell_length_c 7.70499913 _cell_angle_alpha 106.25051628 _cell_angle_beta 89.51128073 _cell_angle_gamma 103.13064568 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi3SbO7 _chemical_formula_sum 'Bi6 Sb2 O14' _cell_volume 338.66848451 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.51684000 0.00779500 0.74462100 1 Bi Bi1 1 0.48316000 0.99220500 0.25537900 1 Bi Bi2 1 0.26685400 0.50800000 0.87688600 1 Bi Bi3 1 0.73314600 0.49200000 0.12311400 1 Bi Bi4 1 0.74155500 0.54052300 0.63273700 1 Bi Bi5 1 0.25844500 0.45947700 0.36726300 1 Sb Sb6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.00000000 0.00000000 0.00000000 1 O O8 1 0.46402800 0.62779500 0.17912100 1 O O9 1 0.53597200 0.37220500 0.82087900 1 O O10 1 0.27609500 0.94448400 0.94621100 1 O O11 1 0.72390500 0.05551600 0.05378900 1 O O12 1 0.27637900 0.94173200 0.52016700 1 O O13 1 0.72362100 0.05826800 0.47983300 1 O O14 1 0.53344400 0.34320400 0.35822100 1 O O15 1 0.46655600 0.65679600 0.64177900 1 O O16 1 0.88961800 0.69863100 0.96142500 1 O O17 1 0.11038200 0.30136900 0.03857500 1 O O18 1 0.10737300 0.30156300 0.61495800 1 O O19 1 0.89262700 0.69843700 0.38504200 1 O O20 1 0.90478100 0.92777200 0.73151500 1 O O21 1 0.09521900 0.07222800 0.26848500 1 " 10985,mp-10985,False,0.0065141591666675325,-0.6155900081250003,2002,"# generated using pymatgen data_RbCu3S2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58407645 _cell_length_b 7.58407645 _cell_length_c 8.53182241 _cell_angle_alpha 68.62100746 _cell_angle_beta 68.62100746 _cell_angle_gamma 29.94556093 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCu3S2 _chemical_formula_sum 'Rb2 Cu6 S4' _cell_volume 226.85401878 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.86410400 0.86410400 0.04322400 1 Rb Rb1 1 0.13589600 0.13589600 0.95677600 1 Cu Cu2 1 0.40781800 0.40781800 0.63416900 1 Cu Cu3 1 0.30981500 0.30981500 0.42097500 1 Cu Cu4 1 0.06430500 0.06430500 0.58940900 1 Cu Cu5 1 0.93569500 0.93569500 0.41059100 1 Cu Cu6 1 0.69018500 0.69018500 0.57902500 1 Cu Cu7 1 0.59218200 0.59218200 0.36583100 1 S S8 1 0.81037300 0.81037300 0.68040500 1 S S9 1 0.18962700 0.18962700 0.31959500 1 S S10 1 0.52476400 0.52476400 0.75222300 1 S S11 1 0.47523600 0.47523600 0.24777700 1 " 10963,mp-10963,False,0.0,-0.47823107096354134,2002,"# generated using pymatgen data_Ag2SnHgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17152800 _cell_length_b 7.57492000 _cell_length_c 8.62467000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2SnHgSe4 _chemical_formula_sum 'Ag4 Sn2 Hg2 Se8' _cell_volume 468.52442448 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.49168900 0.82560000 0.74718000 1 Ag Ag1 1 0.99168900 0.17440000 0.24718000 1 Ag Ag2 1 0.99168900 0.17440000 0.75282000 1 Ag Ag3 1 0.49168900 0.82560000 0.25282000 1 Sn Sn4 1 0.47885300 0.33248200 0.50000000 1 Sn Sn5 1 0.97885300 0.66751800 0.00000000 1 Hg Hg6 1 0.97648900 0.65030000 0.50000000 1 Hg Hg7 1 0.47648900 0.34970000 0.00000000 1 Se Se8 1 0.35952300 0.65480900 0.50000000 1 Se Se9 1 0.85952300 0.34519100 0.00000000 1 Se Se10 1 0.84179500 0.31853600 0.50000000 1 Se Se11 1 0.34179500 0.68146400 0.00000000 1 Se Se12 1 0.86248200 0.83900400 0.75657600 1 Se Se13 1 0.86248200 0.83900400 0.24342400 1 Se Se14 1 0.36248200 0.16099600 0.25657600 1 Se Se15 1 0.36248200 0.16099600 0.74342400 1 " 10991,mp-10991,False,0.0,-0.8216525679166669,2002,"# generated using pymatgen data_YCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90758700 _cell_length_b 3.90758700 _cell_length_c 9.93084500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCuAs2 _chemical_formula_sum 'Y2 Cu2 As4' _cell_volume 151.63641760 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.50000000 0.76236800 1 Y Y1 1 0.50000000 0.00000000 0.23763200 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 As As4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.50000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.50000000 0.33969700 1 As As7 1 0.50000000 0.00000000 0.66030300 1 " 10993,mp-10993,False,0.0,-0.8009634387500002,2002,"# generated using pymatgen data_ErCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.88553500 _cell_length_b 3.88553500 _cell_length_c 9.82797700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCuAs2 _chemical_formula_sum 'Er2 Cu2 As4' _cell_volume 148.37672538 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.50000000 0.76264500 1 Er Er1 1 0.50000000 0.00000000 0.23735500 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 As As4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.50000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.50000000 0.33650400 1 As As7 1 0.50000000 0.00000000 0.66349600 1 " 10994,mp-10994,False,0.0,-0.788861629166667,2002,"# generated using pymatgen data_TmCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87619600 _cell_length_b 3.87619600 _cell_length_c 9.79354100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmCuAs2 _chemical_formula_sum 'Tm2 Cu2 As4' _cell_volume 147.14692942 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.50000000 0.76289000 1 Tm Tm1 1 0.50000000 0.00000000 0.23711000 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 As As4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.50000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.50000000 0.33534600 1 As As7 1 0.50000000 0.00000000 0.66465400 1 " 17256,mp-17256,False,0.0,-3.9645788738888887,2002,"# generated using pymatgen data_Rb2Hf3OF12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.04224356 _cell_length_b 11.04224356 _cell_length_c 11.04224399 _cell_angle_alpha 41.13111217 _cell_angle_beta 41.13111217 _cell_angle_gamma 41.13111475 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Hf3OF12 _chemical_formula_sum 'Rb4 Hf6 O2 F24' _cell_volume 526.05641225 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Rb Rb1 1 0.50000000 0.50000000 0.50000000 1 Rb Rb2 1 0.13859000 0.13859000 0.13859000 1 Rb Rb3 1 0.86141000 0.86141000 0.86141000 1 Hf Hf4 1 0.57527100 0.57527100 0.02808300 1 Hf Hf5 1 0.02808300 0.57527100 0.57527100 1 Hf Hf6 1 0.57527100 0.02808300 0.57527100 1 Hf Hf7 1 0.42472900 0.97191700 0.42472900 1 Hf Hf8 1 0.97191700 0.42472900 0.42472900 1 Hf Hf9 1 0.42472900 0.42472900 0.97191700 1 O O10 1 0.28706700 0.28706700 0.28706700 1 O O11 1 0.71293300 0.71293300 0.71293300 1 F F12 1 0.37246300 0.70774600 0.70774600 1 F F13 1 0.70774600 0.37246300 0.70774600 1 F F14 1 0.70774600 0.70774600 0.37246300 1 F F15 1 0.62753700 0.29225400 0.29225400 1 F F16 1 0.29225400 0.62753700 0.29225400 1 F F17 1 0.29225400 0.29225400 0.62753700 1 F F18 1 0.09045700 0.59831400 0.09045700 1 F F19 1 0.09045700 0.09045700 0.59831400 1 F F20 1 0.00000000 0.35280100 0.64719900 1 F F21 1 0.35280100 0.64719900 0.00000000 1 F F22 1 0.64719900 0.00000000 0.35280100 1 F F23 1 0.00000000 0.64719900 0.35280100 1 F F24 1 0.64719900 0.35280100 0.00000000 1 F F25 1 0.35280100 0.00000000 0.64719900 1 F F26 1 0.08297800 0.64635600 0.64635600 1 F F27 1 0.64635600 0.64635600 0.08297800 1 F F28 1 0.64635600 0.08297800 0.64635600 1 F F29 1 0.35364400 0.91702200 0.35364400 1 F F30 1 0.91702200 0.35364400 0.35364400 1 F F31 1 0.35364400 0.35364400 0.91702200 1 F F32 1 0.90954300 0.40168600 0.90954300 1 F F33 1 0.40168600 0.90954300 0.90954300 1 F F34 1 0.90954300 0.90954300 0.40168600 1 F F35 1 0.59831400 0.09045700 0.09045700 1 " 30307,mp-30307,False,0.0,-0.7432692799999998,2002,"# generated using pymatgen data_DyBiRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68152320 _cell_length_b 7.68152320 _cell_length_c 3.99006200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999311 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBiRh _chemical_formula_sum 'Dy3 Bi3 Rh3' _cell_volume 203.89425966 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.60075600 0.00000000 0.00000000 1 Dy Dy1 1 0.39924400 0.39924400 0.00000000 1 Dy Dy2 1 0.00000000 0.60075600 0.00000000 1 Bi Bi3 1 0.26564600 0.00000000 0.50000000 1 Bi Bi4 1 0.73435400 0.73435400 0.50000000 1 Bi Bi5 1 0.00000000 0.26564600 0.50000000 1 Rh Rh6 1 0.66666700 0.33333300 0.50000000 1 Rh Rh7 1 0.00000000 0.00000000 0.00000000 1 Rh Rh8 1 0.33333300 0.66666700 0.50000000 1 " 30311,mp-30311,False,0.006421739332812315,-0.76700612974359,2002,"# generated using pymatgen data_Zn3(PS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90561600 _cell_length_b 7.90561600 _cell_length_c 9.20190500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zn3(PS4)2 _chemical_formula_sum 'Zn6 P4 S16' _cell_volume 575.10769207 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.00000000 0.48187600 1 Zn Zn1 1 0.00000000 0.50000000 0.51812400 1 Zn Zn2 1 0.50000000 0.00000000 0.01812400 1 Zn Zn3 1 0.00000000 0.50000000 0.98187600 1 Zn Zn4 1 0.50000000 0.50000000 0.00000000 1 Zn Zn5 1 0.00000000 0.00000000 0.50000000 1 P P6 1 0.74343200 0.24343200 0.25000000 1 P P7 1 0.24343200 0.25656800 0.75000000 1 P P8 1 0.75656800 0.74343200 0.75000000 1 P P9 1 0.25656800 0.75656800 0.25000000 1 S S10 1 0.24775400 0.52311700 0.13838200 1 S S11 1 0.52311700 0.75224600 0.86161800 1 S S12 1 0.97688300 0.25224600 0.36161800 1 S S13 1 0.02311700 0.74775400 0.36161800 1 S S14 1 0.74775400 0.97688300 0.63838200 1 S S15 1 0.25224600 0.02311700 0.63838200 1 S S16 1 0.76430500 0.03346800 0.12541900 1 S S17 1 0.03346800 0.23569500 0.87458100 1 S S18 1 0.96653200 0.76430500 0.87458100 1 S S19 1 0.23569500 0.96653200 0.12541900 1 S S20 1 0.53346800 0.26430500 0.37458100 1 S S21 1 0.46653200 0.73569500 0.37458100 1 S S22 1 0.73569500 0.53346800 0.62541900 1 S S23 1 0.26430500 0.46653200 0.62541900 1 S S24 1 0.75224600 0.47688300 0.13838200 1 S S25 1 0.47688300 0.24775400 0.86161800 1 " 30312,mp-30312,False,0.0,-0.739429414,2002,"# generated using pymatgen data_Ca2SiIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69177646 _cell_length_b 5.69177646 _cell_length_c 7.33574815 _cell_angle_alpha 81.09753681 _cell_angle_beta 81.09753681 _cell_angle_gamma 61.95188949 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2SiIr2 _chemical_formula_sum 'Ca4 Si2 Ir4' _cell_volume 206.29506961 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.98340100 0.72406400 0.14022200 1 Ca Ca1 1 0.27593600 0.01659900 0.35977800 1 Ca Ca2 1 0.01659900 0.27593600 0.85977800 1 Ca Ca3 1 0.72406400 0.98340100 0.64022200 1 Si Si4 1 0.43451800 0.56548200 0.75000000 1 Si Si5 1 0.56548200 0.43451800 0.25000000 1 Ir Ir6 1 0.49016900 0.77452700 0.99010800 1 Ir Ir7 1 0.22547300 0.50983100 0.50989200 1 Ir Ir8 1 0.50983100 0.22547300 0.00989200 1 Ir Ir9 1 0.77452700 0.49016900 0.49010800 1 " 30313,mp-30313,False,0.0,-2.5943241004261353,2002,"# generated using pymatgen data_Tb2Se2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.70874300 _cell_length_b 10.70874300 _cell_length_c 5.28585800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Se2O7 _chemical_formula_sum 'Tb8 Se8 O28' _cell_volume 606.16727156 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.12177700 0.87822300 0.75000000 1 Tb Tb1 1 0.37822300 0.37822300 0.25000000 1 Tb Tb2 1 0.62177700 0.62177700 0.25000000 1 Tb Tb3 1 0.87822300 0.12177700 0.75000000 1 Tb Tb4 1 0.37822300 0.62177700 0.75000000 1 Tb Tb5 1 0.12177700 0.12177700 0.25000000 1 Tb Tb6 1 0.87822300 0.87822300 0.25000000 1 Tb Tb7 1 0.62177700 0.37822300 0.75000000 1 Se Se8 1 0.62227500 0.12227500 0.21395800 1 Se Se9 1 0.37772500 0.87772500 0.21395800 1 Se Se10 1 0.37772500 0.12227500 0.71395800 1 Se Se11 1 0.62227500 0.87772500 0.71395800 1 Se Se12 1 0.12227500 0.62227500 0.28604200 1 Se Se13 1 0.12227500 0.37772500 0.78604200 1 Se Se14 1 0.87772500 0.62227500 0.78604200 1 Se Se15 1 0.87772500 0.37772500 0.28604200 1 O O16 1 0.75276900 0.93030500 0.87809800 1 O O17 1 0.24723100 0.06969500 0.87809800 1 O O18 1 0.56969500 0.25276900 0.37809800 1 O O19 1 0.43030500 0.74723100 0.37809800 1 O O20 1 0.93030500 0.75276900 0.62190200 1 O O21 1 0.25276900 0.56969500 0.12190200 1 O O22 1 0.74723100 0.43030500 0.12190200 1 O O23 1 0.06969500 0.24723100 0.62190200 1 O O24 1 0.74723100 0.56969500 0.62190200 1 O O25 1 0.25276900 0.43030500 0.62190200 1 O O26 1 0.93030500 0.24723100 0.12190200 1 O O27 1 0.06969500 0.75276900 0.12190200 1 O O28 1 0.56969500 0.74723100 0.87809800 1 O O29 1 0.24723100 0.93030500 0.37809800 1 O O30 1 0.75276900 0.06969500 0.37809800 1 O O31 1 0.43030500 0.25276900 0.87809800 1 O O32 1 0.00000000 0.00000000 0.50000000 1 O O33 1 0.50000000 0.50000000 0.00000000 1 O O34 1 0.50000000 0.50000000 0.50000000 1 O O35 1 0.00000000 0.00000000 0.00000000 1 O O36 1 0.81418500 0.31418500 0.55976200 1 O O37 1 0.81418500 0.68581500 0.05976200 1 O O38 1 0.18581500 0.31418500 0.05976200 1 O O39 1 0.18581500 0.68581500 0.55976200 1 O O40 1 0.68581500 0.81418500 0.44023800 1 O O41 1 0.31418500 0.18581500 0.44023800 1 O O42 1 0.31418500 0.81418500 0.94023800 1 O O43 1 0.68581500 0.18581500 0.94023800 1 " 11009,mp-11009,False,0.09107876581632635,-0.6568816744642854,2002,"# generated using pymatgen data_CaC2(SN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00850007 _cell_length_b 6.00850007 _cell_length_c 7.80107249 _cell_angle_alpha 89.39171622 _cell_angle_beta 89.39171622 _cell_angle_gamma 64.17925732 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaC2(SN)2 _chemical_formula_sum 'Ca2 C4 S4 N4' _cell_volume 253.49688013 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.41178900 0.58821100 0.25000000 1 Ca Ca1 1 0.58821100 0.41178900 0.75000000 1 C C2 1 0.97722000 0.25679200 0.39772100 1 C C3 1 0.25679200 0.97722000 0.89772100 1 C C4 1 0.02278000 0.74320800 0.60227900 1 C C5 1 0.74320800 0.02278000 0.10227900 1 S S6 1 0.25801300 0.13870600 0.32547500 1 S S7 1 0.86129400 0.74198700 0.17452500 1 S S8 1 0.74198700 0.86129400 0.67452500 1 S S9 1 0.13870600 0.25801300 0.82547500 1 N N10 1 0.76903600 0.34883400 0.44944900 1 N N11 1 0.34883400 0.76903600 0.94944900 1 N N12 1 0.65116600 0.23096400 0.05055100 1 N N13 1 0.23096400 0.65116600 0.55055100 1 " 554824,mp-554824,False,0.016567448409075425,-3.1376198034090907,2002,"# generated using pymatgen data_La3RuO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76793700 _cell_length_b 8.91198500 _cell_length_c 12.63261258 _cell_angle_alpha 75.53051722 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3RuO7 _chemical_formula_sum 'La12 Ru4 O28' _cell_volume 628.76662397 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.98196400 0.29620600 0.57267000 1 La La1 1 0.51369700 0.56995700 0.63168100 1 La La2 1 0.01369700 0.43004300 0.86831900 1 La La3 1 0.01803600 0.70379400 0.42733000 1 La La4 1 0.51803600 0.29620600 0.07267000 1 La La5 1 0.98902500 0.00080800 0.85863300 1 La La6 1 0.48902500 0.99919200 0.64136700 1 La La7 1 0.98630300 0.56995700 0.13168100 1 La La8 1 0.48196400 0.70379400 0.92733000 1 La La9 1 0.51097500 0.00080800 0.35863300 1 La La10 1 0.48630300 0.43004300 0.36831900 1 La La11 1 0.01097500 0.99919200 0.14136700 1 Ru Ru12 1 0.45482400 0.21510800 0.83170000 1 Ru Ru13 1 0.54517600 0.78489200 0.16830000 1 Ru Ru14 1 0.04517600 0.21510800 0.33170000 1 Ru Ru15 1 0.95482400 0.78489200 0.66830000 1 O O16 1 0.23761200 0.17183700 0.96694700 1 O O17 1 0.74134300 0.19111200 0.92286900 1 O O18 1 0.14843600 0.23921900 0.75338300 1 O O19 1 0.94766500 0.56377000 0.67694300 1 O O20 1 0.56883000 0.00869200 0.16948800 1 O O21 1 0.38343900 0.74885200 0.30824800 1 O O22 1 0.61656100 0.25114800 0.69175200 1 O O23 1 0.88343900 0.25114800 0.19175200 1 O O24 1 0.05233500 0.43623000 0.32305700 1 O O25 1 0.24134300 0.80888800 0.57713100 1 O O26 1 0.85156400 0.76078100 0.24661700 1 O O27 1 0.93117000 0.00869200 0.66948800 1 O O28 1 0.35156400 0.23921900 0.25338300 1 O O29 1 0.43117000 0.99130800 0.83051200 1 O O30 1 0.75865700 0.19111200 0.42286900 1 O O31 1 0.76238800 0.82816300 0.03305300 1 O O32 1 0.73761200 0.82816300 0.53305300 1 O O33 1 0.24050900 0.49310300 0.01127500 1 O O34 1 0.74050900 0.50689700 0.48872500 1 O O35 1 0.55233500 0.56377000 0.17694300 1 O O36 1 0.06883000 0.99130800 0.33051200 1 O O37 1 0.26238800 0.17183700 0.46694700 1 O O38 1 0.11656100 0.74885200 0.80824800 1 O O39 1 0.75949100 0.50689700 0.98872500 1 O O40 1 0.44766500 0.43623000 0.82305700 1 O O41 1 0.25865700 0.80888800 0.07713100 1 O O42 1 0.64843600 0.76078100 0.74661700 1 O O43 1 0.25949100 0.49310300 0.51127500 1 " 4384,mp-4384,False,0.016280744666669733,-1.0549003032499997,2002,"# generated using pymatgen data_Nb2CS2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.71685954 _cell_length_b 9.71685954 _cell_length_c 9.71685940 _cell_angle_alpha 19.45208845 _cell_angle_beta 19.45208845 _cell_angle_gamma 19.45208617 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2CS2 _chemical_formula_sum 'Nb2 C1 S2' _cell_volume 88.96017323 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.62475600 0.62475600 0.62475600 1 Nb Nb1 1 0.37524400 0.37524400 0.37524400 1 C C2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 0.76658900 0.76658900 0.76658900 1 S S4 1 0.23341100 0.23341100 0.23341100 1 " 1202038,mp-1202038,False,0.16921425589285732,-0.3981489137326382,2002,"# generated using pymatgen data_TlH12C4S2I3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.35873328 _cell_length_b 9.35873328 _cell_length_c 13.12740081 _cell_angle_alpha 95.20693401 _cell_angle_beta 95.20693401 _cell_angle_gamma 119.53420391 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlH12C4S2I3O2 _chemical_formula_sum 'Tl2 H24 C8 S4 I6 O4' _cell_volume 983.99186161 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.78719800 0.21280200 0.75000000 1 Tl Tl1 1 0.21280200 0.78719800 0.25000000 1 H H2 1 0.80188300 0.09202000 0.38739400 1 H H3 1 0.90798000 0.19811700 0.11260600 1 H H4 1 0.19811700 0.90798000 0.61260600 1 H H5 1 0.09202000 0.80188300 0.88739400 1 H H6 1 0.93264700 0.30913100 0.37640400 1 H H7 1 0.69086900 0.06735300 0.12359600 1 H H8 1 0.06735300 0.69086900 0.62359600 1 H H9 1 0.30913100 0.93264700 0.87640400 1 H H10 1 0.01068100 0.16702900 0.36092400 1 H H11 1 0.83297100 0.98931900 0.13907600 1 H H12 1 0.98931900 0.83297100 0.63907600 1 H H13 1 0.16702900 0.01068100 0.86092400 1 H H14 1 0.27309100 0.46144600 0.61579900 1 H H15 1 0.53855400 0.72690900 0.88420100 1 H H16 1 0.72690900 0.53855400 0.38420100 1 H H17 1 0.46144600 0.27309100 0.11579900 1 H H18 1 0.27358600 0.37293900 0.48824200 1 H H19 1 0.62706100 0.72641400 0.01175800 1 H H20 1 0.72641400 0.62706100 0.51175800 1 H H21 1 0.37293900 0.27358600 0.98824200 1 H H22 1 0.19530800 0.51553100 0.50281600 1 H H23 1 0.48446900 0.80469200 0.99718400 1 H H24 1 0.80469200 0.48446900 0.49718400 1 H H25 1 0.51553100 0.19530800 0.00281600 1 C C26 1 0.92916800 0.19877000 0.40070900 1 C C27 1 0.80123000 0.07083200 0.09929100 1 C C28 1 0.07083200 0.80123000 0.59929100 1 C C29 1 0.19877000 0.92916800 0.90070900 1 C C30 1 0.20826600 0.41799300 0.53559500 1 C C31 1 0.58200700 0.79173400 0.96440500 1 C C32 1 0.79173400 0.58200700 0.46440500 1 C C33 1 0.41799300 0.20826600 0.03559500 1 S S34 1 0.00470200 0.24419000 0.53800200 1 S S35 1 0.75581000 0.99529800 0.96199800 1 S S36 1 0.99529800 0.75581000 0.46199800 1 S S37 1 0.24419000 0.00470200 0.03800200 1 I I38 1 0.11374000 0.37511900 0.85655500 1 I I39 1 0.62488100 0.88626000 0.64344500 1 I I40 1 0.88626000 0.62488100 0.14344500 1 I I41 1 0.37511900 0.11374000 0.35655500 1 I I42 1 0.61544800 0.38455200 0.75000000 1 I I43 1 0.38455200 0.61544800 0.25000000 1 O O44 1 0.90868000 0.31836200 0.58747400 1 O O45 1 0.68163800 0.09132000 0.91252600 1 O O46 1 0.09132000 0.68163800 0.41252600 1 O O47 1 0.31836200 0.90868000 0.08747400 1 " 10992,mp-10992,False,0.0,-0.8195739587499995,2002,"# generated using pymatgen data_DyCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90405300 _cell_length_b 3.90405300 _cell_length_c 9.89106400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyCuAs2 _chemical_formula_sum 'Dy2 Cu2 As4' _cell_volume 150.75593608 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.50000000 0.76214800 1 Dy Dy1 1 0.50000000 0.00000000 0.23785200 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 As As4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.50000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.50000000 0.33891400 1 As As7 1 0.50000000 0.00000000 0.66108600 1 " 10960,mp-10960,False,0.0,-3.311117761628788,2002,"# generated using pymatgen data_Tb2Ti2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.83613164 _cell_length_b 11.83613164 _cell_length_c 11.83613164 _cell_angle_alpha 161.50064903 _cell_angle_beta 161.50064903 _cell_angle_gamma 26.27825785 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Ti2S2O5 _chemical_formula_sum 'Tb2 Ti2 S2 O5' _cell_volume 166.87837037 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.83334600 0.83334600 0.00000000 1 Tb Tb1 1 0.16665400 0.16665400 0.00000000 1 Ti Ti2 1 0.42127000 0.42127000 0.00000000 1 Ti Ti3 1 0.57873000 0.57873000 0.00000000 1 S S4 1 0.29494500 0.29494500 0.00000000 1 S S5 1 0.70505500 0.70505500 0.00000000 1 O O6 1 0.90058300 0.40058300 0.50000000 1 O O7 1 0.40058300 0.90058300 0.50000000 1 O O8 1 0.09941700 0.59941700 0.50000000 1 O O9 1 0.59941700 0.09941700 0.50000000 1 O O10 1 0.50000000 0.50000000 0.00000000 1 " 10956,mp-10956,False,0.0,-1.1551849183333331,2002,"# generated using pymatgen data_LaAsRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.11798675 _cell_length_b 8.11798675 _cell_length_c 8.11798675 _cell_angle_alpha 149.89280343 _cell_angle_beta 149.89280343 _cell_angle_gamma 43.09877843 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAsRh _chemical_formula_sum 'La2 As2 Rh2' _cell_volume 134.26242326 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75032700 0.25032700 0.50000000 1 La La1 1 0.00032700 0.00032700 0.00000000 1 As As2 1 0.33025600 0.83025600 0.50000000 1 As As3 1 0.58025600 0.58025600 0.00000000 1 Rh Rh4 1 0.16521600 0.66521600 0.50000000 1 Rh Rh5 1 0.41521600 0.41521600 0.00000000 1 " 10950,mp-10950,False,0.0,-2.884617436153846,2002,"# generated using pymatgen data_Sr2Cu(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36598803 _cell_length_b 6.36598803 _cell_length_c 6.67946099 _cell_angle_alpha 75.04787291 _cell_angle_beta 75.04787291 _cell_angle_gamma 47.55047584 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu(PO4)2 _chemical_formula_sum 'Sr2 Cu1 P2 O8' _cell_volume 191.63224013 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.82943200 0.82943200 0.21669900 1 Sr Sr1 1 0.17056800 0.17056800 0.78330100 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 P P3 1 0.14249300 0.14249300 0.28987200 1 P P4 1 0.85750700 0.85750700 0.71012800 1 O O5 1 0.11440400 0.62414800 0.56350400 1 O O6 1 0.37585200 0.88559600 0.43649600 1 O O7 1 0.88559600 0.37585200 0.43649600 1 O O8 1 0.62414800 0.11440400 0.56350400 1 O O9 1 0.27129700 0.27129700 0.14154300 1 O O10 1 0.95031800 0.95031800 0.83234900 1 O O11 1 0.04968200 0.04968200 0.16765100 1 O O12 1 0.72870300 0.72870300 0.85845700 1 " 10798,mp-10798,False,0.006998084500000168,-1.0419787949687496,2002,"# generated using pymatgen data_HgSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42747400 _cell_length_b 5.03819900 _cell_length_c 7.22977438 _cell_angle_alpha 89.64550569 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSeO3 _chemical_formula_sum 'Hg4 Se4 O12' _cell_volume 343.38956419 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.67352900 0.21185500 0.03668200 1 Hg Hg1 1 0.17352900 0.78814500 0.46331800 1 Hg Hg2 1 0.32647100 0.78814500 0.96331800 1 Hg Hg3 1 0.82647100 0.21185500 0.53668200 1 Se Se4 1 0.05902100 0.24759700 0.18461900 1 Se Se5 1 0.55902100 0.75240300 0.31538100 1 Se Se6 1 0.94097900 0.75240300 0.81538100 1 Se Se7 1 0.44097900 0.24759700 0.68461900 1 O O8 1 0.12983800 0.30694200 0.39879600 1 O O9 1 0.62983800 0.69305800 0.10120400 1 O O10 1 0.87016200 0.69305800 0.60120400 1 O O11 1 0.37016200 0.30694200 0.89879600 1 O O12 1 0.87654300 0.26105500 0.23990100 1 O O13 1 0.37654300 0.73894500 0.26009900 1 O O14 1 0.12345700 0.73894500 0.76009900 1 O O15 1 0.62345700 0.26105500 0.73990100 1 O O16 1 0.90600800 0.09129900 0.82693000 1 O O17 1 0.40600800 0.90870100 0.67307000 1 O O18 1 0.09399200 0.90870100 0.17307000 1 O O19 1 0.59399200 0.09129900 0.32693000 1 " 559196,mp-559196,False,0.0033044065567828795,-2.754189358012821,2002,"# generated using pymatgen data_CaCr2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.18332053 _cell_length_b 9.18332053 _cell_length_c 17.04907190 _cell_angle_alpha 62.24569939 _cell_angle_beta 62.24569939 _cell_angle_gamma 32.19824213 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaCr2(PO4)2 _chemical_formula_sum 'Ca4 Cr8 P8 O32' _cell_volume 670.12830923 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.47005200 0.83129200 0.86212300 1 Ca Ca1 1 0.16870800 0.52994800 0.63787700 1 Ca Ca2 1 0.83129200 0.47005200 0.36212300 1 Ca Ca3 1 0.52994800 0.16870800 0.13787700 1 Cr Cr4 1 0.15890200 0.64519400 0.96317500 1 Cr Cr5 1 0.35480600 0.84109800 0.53682500 1 Cr Cr6 1 0.84109800 0.35480600 0.03682500 1 Cr Cr7 1 0.50000000 0.00000000 0.00000000 1 Cr Cr8 1 0.64519400 0.15890200 0.46317500 1 Cr Cr9 1 0.69216000 0.30784000 0.25000000 1 Cr Cr10 1 0.30784000 0.69216000 0.75000000 1 Cr Cr11 1 0.00000000 0.50000000 0.50000000 1 P P12 1 0.05249000 0.51422000 0.86703100 1 P P13 1 0.76857200 0.19869500 0.60763800 1 P P14 1 0.94751000 0.48578000 0.13296900 1 P P15 1 0.19869500 0.76857200 0.10763800 1 P P16 1 0.51422000 0.05249000 0.36703100 1 P P17 1 0.48578000 0.94751000 0.63296900 1 P P18 1 0.23142800 0.80130500 0.39236200 1 P P19 1 0.80130500 0.23142800 0.89236200 1 O O20 1 0.69809400 0.80485700 0.10541100 1 O O21 1 0.82519600 0.34208500 0.92597600 1 O O22 1 0.80485700 0.69809400 0.60541100 1 O O23 1 0.80616300 0.34838800 0.53164900 1 O O24 1 0.19264200 0.36115600 0.05155800 1 O O25 1 0.55805800 0.35119400 0.68866200 1 O O26 1 0.65161200 0.19383700 0.96835100 1 O O27 1 0.89289100 0.06575500 0.13179200 1 O O28 1 0.19383700 0.65161200 0.46835100 1 O O29 1 0.65791500 0.17480400 0.57402400 1 O O30 1 0.87263000 0.37462700 0.14348900 1 O O31 1 0.60735900 0.95229400 0.28459500 1 O O32 1 0.17480400 0.65791500 0.07402400 1 O O33 1 0.06575500 0.89289100 0.63179200 1 O O34 1 0.30190600 0.19514300 0.89458900 1 O O35 1 0.12737000 0.62537300 0.85651100 1 O O36 1 0.95229400 0.60735900 0.78459500 1 O O37 1 0.34838800 0.80616300 0.03164900 1 O O38 1 0.37462700 0.87263000 0.64348900 1 O O39 1 0.39264100 0.04770600 0.71540500 1 O O40 1 0.93424500 0.10710900 0.36820800 1 O O41 1 0.36115600 0.19264200 0.55155800 1 O O42 1 0.10710900 0.93424500 0.86820800 1 O O43 1 0.35119400 0.55805800 0.18866200 1 O O44 1 0.34208500 0.82519600 0.42597600 1 O O45 1 0.19514300 0.30190600 0.39458900 1 O O46 1 0.04770600 0.39264100 0.21540500 1 O O47 1 0.63884400 0.80735800 0.44844200 1 O O48 1 0.80735800 0.63884400 0.94844200 1 O O49 1 0.64880600 0.44194200 0.81133800 1 O O50 1 0.44194200 0.64880600 0.31133800 1 O O51 1 0.62537300 0.12737000 0.35651100 1 " 30285,mp-30285,False,0.0,-0.5447805748437498,2002,"# generated using pymatgen data_Sb2MoS _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.79409749 _cell_length_b 18.79409749 _cell_length_c 6.61416791 _cell_angle_alpha 85.07636172 _cell_angle_beta 85.07636172 _cell_angle_gamma 19.79481164 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2MoS _chemical_formula_sum 'Sb16 Mo8 S8' _cell_volume 788.16681410 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.99018600 0.99018600 0.79484000 1 Sb Sb1 1 0.00981400 0.00981400 0.20516000 1 Sb Sb2 1 0.49012300 0.49012300 0.79485200 1 Sb Sb3 1 0.50987700 0.50987700 0.20514800 1 Sb Sb4 1 0.91386900 0.91386900 0.92247300 1 Sb Sb5 1 0.08613100 0.08613100 0.07752700 1 Sb Sb6 1 0.41334600 0.91277200 0.92371900 1 Sb Sb7 1 0.08722800 0.58665400 0.07628100 1 Sb Sb8 1 0.58665400 0.08722800 0.07628100 1 Sb Sb9 1 0.91277200 0.41334600 0.92371900 1 Sb Sb10 1 0.41382400 0.41382400 0.92243600 1 Sb Sb11 1 0.58617600 0.58617600 0.07756400 1 Sb Sb12 1 0.51266800 0.96737600 0.79351700 1 Sb Sb13 1 0.03262400 0.48733200 0.20648300 1 Sb Sb14 1 0.48733200 0.03262400 0.20648300 1 Sb Sb15 1 0.96737600 0.51266800 0.79351700 1 Mo Mo16 1 0.87788400 0.87788400 0.32912400 1 Mo Mo17 1 0.12211600 0.12211600 0.67087600 1 Mo Mo18 1 0.37785600 0.87824100 0.32956800 1 Mo Mo19 1 0.12175900 0.62214400 0.67043200 1 Mo Mo20 1 0.62214400 0.12175900 0.67043200 1 Mo Mo21 1 0.87824100 0.37785600 0.32956800 1 Mo Mo22 1 0.37792900 0.37792900 0.32861900 1 Mo Mo23 1 0.62207100 0.62207100 0.67138100 1 S S24 1 0.32838300 0.32838300 0.58733700 1 S S25 1 0.67161700 0.67161700 0.41266300 1 S S26 1 0.32840300 0.82853100 0.58793900 1 S S27 1 0.17146900 0.67159700 0.41206100 1 S S28 1 0.67159700 0.17146900 0.41206100 1 S S29 1 0.82853100 0.32840300 0.58793900 1 S S30 1 0.82832000 0.82832000 0.58749700 1 S S31 1 0.17168000 0.17168000 0.41250300 1 " 559188,mp-559188,False,0.029745362575742007,-2.4900416954545452,2002,"# generated using pymatgen data_Hf(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02024189 _cell_length_b 7.02024189 _cell_length_c 7.55903949 _cell_angle_alpha 64.09818907 _cell_angle_beta 64.09818907 _cell_angle_gamma 70.36719744 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(MoO4)2 _chemical_formula_sum 'Hf2 Mo4 O16' _cell_volume 296.55929374 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.97950200 0.02049800 0.75000000 1 Hf Hf1 1 0.02049800 0.97950200 0.25000000 1 Mo Mo2 1 0.06238700 0.50691000 0.75820100 1 Mo Mo3 1 0.50691000 0.06238700 0.25820100 1 Mo Mo4 1 0.93761300 0.49309000 0.24179900 1 Mo Mo5 1 0.49309000 0.93761300 0.74179900 1 O O6 1 0.05251500 0.65532300 0.28779800 1 O O7 1 0.00400300 0.68632900 0.93773600 1 O O8 1 0.65532300 0.05251500 0.78779800 1 O O9 1 0.41605100 0.33327700 0.16538900 1 O O10 1 0.79596300 0.01984200 0.07771200 1 O O11 1 0.34467700 0.94748500 0.21220200 1 O O12 1 0.20403700 0.98015800 0.92228800 1 O O13 1 0.98015800 0.20403700 0.42228800 1 O O14 1 0.33327700 0.41605100 0.66538900 1 O O15 1 0.94748500 0.34467700 0.71220200 1 O O16 1 0.01984200 0.79596300 0.57771200 1 O O17 1 0.31367100 0.99599700 0.56226400 1 O O18 1 0.99599700 0.31367100 0.06226400 1 O O19 1 0.66672300 0.58394900 0.33461100 1 O O20 1 0.58394900 0.66672300 0.83461100 1 O O21 1 0.68632900 0.00400300 0.43773600 1 " 1200661,mp-1200661,False,0.0,-0.13154607347347472,2002,"# generated using pymatgen data_K(NaIn3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.90093006 _cell_length_b 9.90093006 _cell_length_c 17.79099000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.70560855 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(NaIn3)3 _chemical_formula_sum 'K4 Na12 In36' _cell_volume 1544.06710156 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.96605700 0.03394300 0.15851700 1 K K1 1 0.03394300 0.96605700 0.84148300 1 K K2 1 0.53394300 0.46605700 0.65851700 1 K K3 1 0.46605700 0.53394300 0.34148300 1 Na Na4 1 0.07596700 0.54008300 0.41053000 1 Na Na5 1 0.54008300 0.07596700 0.58947000 1 Na Na6 1 0.04008300 0.57596700 0.91053000 1 Na Na7 1 0.57596700 0.04008300 0.08947000 1 Na Na8 1 0.92403300 0.45991700 0.58947000 1 Na Na9 1 0.45991700 0.92403300 0.41053000 1 Na Na10 1 0.95991700 0.42403300 0.08947000 1 Na Na11 1 0.42403300 0.95991700 0.91053000 1 Na Na12 1 0.86470400 0.63529600 0.25000000 1 Na Na13 1 0.63529600 0.86470400 0.75000000 1 Na Na14 1 0.13529600 0.36470400 0.75000000 1 Na Na15 1 0.36470400 0.13529600 0.25000000 1 In In16 1 0.10400000 0.89600000 0.36065700 1 In In17 1 0.89600000 0.10400000 0.63934300 1 In In18 1 0.39600000 0.60400000 0.86065700 1 In In19 1 0.60400000 0.39600000 0.13934300 1 In In20 1 0.16266400 0.83733600 0.52290800 1 In In21 1 0.83733600 0.16266400 0.47709200 1 In In22 1 0.33733600 0.66266400 0.02290800 1 In In23 1 0.66266400 0.33733600 0.97709200 1 In In24 1 0.82318800 0.66044600 0.46198600 1 In In25 1 0.66044600 0.82318800 0.53801400 1 In In26 1 0.16044600 0.32318800 0.96198600 1 In In27 1 0.32318800 0.16044600 0.03801400 1 In In28 1 0.17681200 0.33955400 0.53801400 1 In In29 1 0.33955400 0.17681200 0.46198600 1 In In30 1 0.83955400 0.67681200 0.03801400 1 In In31 1 0.67681200 0.83955400 0.96198600 1 In In32 1 0.09332300 0.20723300 0.36978400 1 In In33 1 0.20723300 0.09332300 0.63021600 1 In In34 1 0.70723300 0.59332300 0.86978400 1 In In35 1 0.59332300 0.70723300 0.13021600 1 In In36 1 0.90667700 0.79276700 0.63021600 1 In In37 1 0.79276700 0.90667700 0.36978400 1 In In38 1 0.29276700 0.40667700 0.13021600 1 In In39 1 0.40667700 0.29276700 0.86978400 1 In In40 1 0.32643600 0.67356400 0.58636100 1 In In41 1 0.67356400 0.32643600 0.41363900 1 In In42 1 0.17356400 0.82643600 0.08636100 1 In In43 1 0.82643600 0.17356400 0.91363900 1 In In44 1 0.58704900 0.91295100 0.25000000 1 In In45 1 0.91295100 0.58704900 0.75000000 1 In In46 1 0.41295100 0.08704900 0.75000000 1 In In47 1 0.08704900 0.41295100 0.25000000 1 In In48 1 0.24238300 0.75761700 0.24456200 1 In In49 1 0.75761700 0.24238300 0.75543800 1 In In50 1 0.25761700 0.74238300 0.74456200 1 In In51 1 0.74238300 0.25761700 0.25543800 1 " 19934,mp-19934,False,0.0,-0.8411242894444442,2002,"# generated using pymatgen data_CeMgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52924797 _cell_length_b 7.52924797 _cell_length_c 4.11571000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999970 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMgPt _chemical_formula_sum 'Ce3 Mg3 Pt3' _cell_volume 202.05918625 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.58504900 0.58504900 0.00000000 1 Ce Ce1 1 0.41495100 0.00000000 0.00000000 1 Ce Ce2 1 0.00000000 0.41495100 0.00000000 1 Mg Mg3 1 0.00000000 0.75995800 0.50000000 1 Mg Mg4 1 0.24004200 0.24004200 0.50000000 1 Mg Mg5 1 0.75995800 0.00000000 0.50000000 1 Pt Pt6 1 0.33333300 0.66666700 0.50000000 1 Pt Pt7 1 0.00000000 0.00000000 0.00000000 1 Pt Pt8 1 0.66666700 0.33333300 0.50000000 1 " 559160,mp-559160,False,0.0,-2.0759828839762933,2002,"# generated using pymatgen data_NaSmSe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00171700 _cell_length_b 8.34516400 _cell_length_c 10.92291196 _cell_angle_alpha 88.63911385 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSmSe2O7 _chemical_formula_sum 'Na4 Sm4 Se8 O28' _cell_volume 638.05093023 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.37393100 0.81143500 0.93706700 1 Na Na1 1 0.87393100 0.68856500 0.06293300 1 Na Na2 1 0.62606900 0.18856500 0.06293300 1 Na Na3 1 0.12606900 0.31143500 0.93706700 1 Sm Sm4 1 0.85120200 0.19510700 0.58606600 1 Sm Sm5 1 0.35120200 0.30489300 0.41393400 1 Sm Sm6 1 0.14879800 0.80489300 0.41393400 1 Sm Sm7 1 0.64879800 0.69510700 0.58606600 1 Se Se8 1 0.32962600 0.05635700 0.66806300 1 Se Se9 1 0.17037400 0.55635700 0.66806300 1 Se Se10 1 0.67037400 0.94364300 0.33193700 1 Se Se11 1 0.14226300 0.04335900 0.16140600 1 Se Se12 1 0.82962600 0.44364300 0.33193700 1 Se Se13 1 0.35773700 0.54335900 0.16140600 1 Se Se14 1 0.64226300 0.45664100 0.83859400 1 Se Se15 1 0.85773700 0.95664100 0.83859400 1 O O16 1 0.22297800 0.07778200 0.30504700 1 O O17 1 0.84122000 0.93508000 0.45029900 1 O O18 1 0.88491100 0.64156800 0.33992600 1 O O19 1 0.72297800 0.42221800 0.69495300 1 O O20 1 0.00503300 0.33751200 0.41306600 1 O O21 1 0.56048000 0.64408900 0.81042200 1 O O22 1 0.47232800 0.32891800 0.88152400 1 O O23 1 0.49496700 0.83751200 0.41306600 1 O O24 1 0.43952000 0.35591100 0.18957800 1 O O25 1 0.61508900 0.14156800 0.33992600 1 O O26 1 0.15878000 0.06492000 0.54970100 1 O O27 1 0.27702200 0.57778200 0.30504700 1 O O28 1 0.93952000 0.14408900 0.81042200 1 O O29 1 0.31602200 0.04698000 0.05764000 1 O O30 1 0.11508900 0.35843200 0.66007400 1 O O31 1 0.38491100 0.85843200 0.66007400 1 O O32 1 0.02767200 0.82891800 0.88152400 1 O O33 1 0.50503300 0.16248800 0.58693400 1 O O34 1 0.65878000 0.43508000 0.45029900 1 O O35 1 0.06048000 0.85591100 0.18957800 1 O O36 1 0.34122000 0.56492000 0.54970100 1 O O37 1 0.81602200 0.45302000 0.94236000 1 O O38 1 0.97232800 0.17108200 0.11847600 1 O O39 1 0.18397800 0.54698000 0.05764000 1 O O40 1 0.52767200 0.67108200 0.11847600 1 O O41 1 0.99496700 0.66248800 0.58693400 1 O O42 1 0.77702200 0.92221800 0.69495300 1 O O43 1 0.68397800 0.95302000 0.94236000 1 " 1188296,mp-1188296,False,0.06315509390625085,-0.19518012875000057,2002,"# generated using pymatgen data_U3Al2Si3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64974410 _cell_length_b 7.64974410 _cell_length_c 7.64974410 _cell_angle_alpha 120.66855597 _cell_angle_beta 120.66855597 _cell_angle_gamma 88.84587580 _symmetry_Int_Tables_number 1 _chemical_formula_structural U3Al2Si3 _chemical_formula_sum 'U6 Al4 Si6' _cell_volume 313.27028557 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.75901200 0.75901200 0.00000000 1 U U1 1 0.25901200 0.25901200 0.00000000 1 U U2 1 0.81908400 0.62644300 0.50000000 1 U U3 1 0.12644300 0.31908400 0.50000000 1 U U4 1 0.62644300 0.12644300 0.80735900 1 U U5 1 0.31908400 0.81908400 0.19264100 1 Al Al6 1 0.52677900 0.30765300 0.50000000 1 Al Al7 1 0.80765300 0.02677900 0.50000000 1 Al Al8 1 0.30765300 0.80765300 0.78087300 1 Al Al9 1 0.02677900 0.52677900 0.21912700 1 Si Si10 1 0.01061300 0.01061300 0.00000000 1 Si Si11 1 0.51061300 0.51061300 0.00000000 1 Si Si12 1 0.43949400 0.63968200 0.50000000 1 Si Si13 1 0.13968200 0.93949400 0.50000000 1 Si Si14 1 0.63968200 0.13968200 0.20018800 1 Si Si15 1 0.93949400 0.43949400 0.79981200 1 " 554449,mp-554449,False,0.0,-2.285231070919541,2002,"# generated using pymatgen data_Mn2BiPO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44104900 _cell_length_b 8.22162600 _cell_length_c 12.32741600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2BiPO6 _chemical_formula_sum 'Mn8 Bi4 P4 O24' _cell_volume 551.45795483 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.75000000 0.29345500 0.09870100 1 Mn Mn1 1 0.75000000 0.20654500 0.59870100 1 Mn Mn2 1 0.25000000 0.70654500 0.90129900 1 Mn Mn3 1 0.25000000 0.30887900 0.89674400 1 Mn Mn4 1 0.75000000 0.69112100 0.10325600 1 Mn Mn5 1 0.25000000 0.19112100 0.39674400 1 Mn Mn6 1 0.25000000 0.79345500 0.40129900 1 Mn Mn7 1 0.75000000 0.80887900 0.60325600 1 Bi Bi8 1 0.75000000 0.51321500 0.40688600 1 Bi Bi9 1 0.25000000 0.48678500 0.59311400 1 Bi Bi10 1 0.75000000 0.98678500 0.90688600 1 Bi Bi11 1 0.25000000 0.01321500 0.09311400 1 P P12 1 0.25000000 0.47076300 0.19783200 1 P P13 1 0.25000000 0.02923700 0.69783200 1 P P14 1 0.75000000 0.52923700 0.80216800 1 P P15 1 0.75000000 0.97076300 0.30216800 1 O O16 1 0.48717400 0.00745100 0.62703500 1 O O17 1 0.98717400 0.99254900 0.37296500 1 O O18 1 0.75000000 0.79318000 0.25934100 1 O O19 1 0.51282600 0.99254900 0.37296500 1 O O20 1 0.50155900 0.66653900 0.50643500 1 O O21 1 0.49844100 0.33346100 0.49356500 1 O O22 1 0.25000000 0.29318000 0.24065900 1 O O23 1 0.75000000 0.70682000 0.75934100 1 O O24 1 0.25000000 0.90527000 0.79154300 1 O O25 1 0.99844100 0.66653900 0.50643500 1 O O26 1 0.51282600 0.50745100 0.87296500 1 O O27 1 0.99844100 0.83346100 0.00643500 1 O O28 1 0.49844100 0.16653900 0.99356500 1 O O29 1 0.00155900 0.33346100 0.49356500 1 O O30 1 0.25000000 0.59473000 0.29154300 1 O O31 1 0.01282600 0.49254900 0.12703500 1 O O32 1 0.98717400 0.50745100 0.87296500 1 O O33 1 0.75000000 0.09473000 0.20845700 1 O O34 1 0.75000000 0.40527000 0.70845700 1 O O35 1 0.00155900 0.16653900 0.99356500 1 O O36 1 0.50155900 0.83346100 0.00643500 1 O O37 1 0.48717400 0.49254900 0.12703500 1 O O38 1 0.01282600 0.00745100 0.62703500 1 O O39 1 0.25000000 0.20682000 0.74065900 1 " 21002,mp-21002,False,0.0,-0.6513701662500004,2002,"# generated using pymatgen data_LaIn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60618403 _cell_length_b 5.60618403 _cell_length_c 8.13354700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 132.10801243 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn2Rh _chemical_formula_sum 'La2 In4 Rh2' _cell_volume 189.64856473 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.06229200 0.93770800 0.25000000 1 La La1 1 0.93770800 0.06229200 0.75000000 1 In In2 1 0.64865000 0.35135000 0.54992700 1 In In3 1 0.35135000 0.64865000 0.45007300 1 In In4 1 0.64865000 0.35135000 0.95007300 1 In In5 1 0.35135000 0.64865000 0.04992700 1 Rh Rh6 1 0.20739600 0.79260400 0.75000000 1 Rh Rh7 1 0.79260400 0.20739600 0.25000000 1 " 554839,mp-554839,False,0.0,-1.8732557219288797,2002,"# generated using pymatgen data_MnBiAsO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01100726 _cell_length_b 7.87488844 _cell_length_c 9.40299890 _cell_angle_alpha 77.77365928 _cell_angle_beta 93.34119258 _cell_angle_gamma 68.39311736 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBiAsO5 _chemical_formula_sum 'Mn4 Bi4 As4 O20' _cell_volume 466.38655797 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.36970000 0.84712000 0.52008900 1 Mn Mn1 1 0.63030000 0.15288000 0.47991100 1 Mn Mn2 1 0.86970000 0.34712000 0.02008900 1 Mn Mn3 1 0.13030000 0.65288000 0.97991100 1 Bi Bi4 1 0.10458900 0.42352300 0.33171300 1 Bi Bi5 1 0.60458900 0.92352300 0.83171300 1 Bi Bi6 1 0.89541100 0.57647700 0.66828700 1 Bi Bi7 1 0.39541100 0.07647700 0.16828700 1 As As8 1 0.46717400 0.41399600 0.76359600 1 As As9 1 0.96717400 0.91399600 0.26359600 1 As As10 1 0.53282600 0.58600400 0.23640400 1 As As11 1 0.03282600 0.08600400 0.73640400 1 O O12 1 0.16378900 0.38291700 0.11821300 1 O O13 1 0.66378900 0.88291700 0.61821300 1 O O14 1 0.83621100 0.61708300 0.88178700 1 O O15 1 0.33621100 0.11708300 0.38178700 1 O O16 1 0.03460000 0.25730100 0.82581500 1 O O17 1 0.53460000 0.75730100 0.32581500 1 O O18 1 0.96540000 0.74269900 0.17418500 1 O O19 1 0.46540000 0.24269900 0.67418500 1 O O20 1 0.21733500 0.55687100 0.77964700 1 O O21 1 0.71733500 0.05687100 0.27964700 1 O O22 1 0.78266500 0.44312900 0.22035300 1 O O23 1 0.28266500 0.94312900 0.72035300 1 O O24 1 0.39568200 0.69664900 0.06369700 1 O O25 1 0.89568200 0.19664900 0.56369700 1 O O26 1 0.60431800 0.30335100 0.93630300 1 O O27 1 0.10431800 0.80335100 0.43630300 1 O O28 1 0.56357200 0.56217800 0.65576100 1 O O29 1 0.06357200 0.06217800 0.15576100 1 O O30 1 0.43642800 0.43782200 0.34423900 1 O O31 1 0.93642800 0.93782200 0.84423900 1 " 1200739,mp-1200739,False,0.027939601638908407,-0.45097140090277715,2002,"# generated using pymatgen data_H8AuC2S2N4Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.21147836 _cell_length_b 9.21147836 _cell_length_c 7.62398441 _cell_angle_alpha 80.35375167 _cell_angle_beta 80.35375167 _cell_angle_gamma 120.58256719 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8AuC2S2N4Cl _chemical_formula_sum 'H16 Au2 C4 S4 N8 Cl2' _cell_volume 524.11971377 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.67682800 0.52231000 0.95306700 1 H H1 1 0.47769000 0.32317200 0.54693300 1 H H2 1 0.32317200 0.47769000 0.04693300 1 H H3 1 0.52231000 0.67682800 0.45306700 1 H H4 1 0.70795700 0.68531300 0.76426000 1 H H5 1 0.31468700 0.29204300 0.73574000 1 H H6 1 0.29204300 0.31468700 0.23574000 1 H H7 1 0.68531300 0.70795700 0.26426000 1 H H8 1 0.83955900 0.40122000 0.92573300 1 H H9 1 0.59878000 0.16044100 0.57426700 1 H H10 1 0.16044100 0.59878000 0.07426700 1 H H11 1 0.40122000 0.83955900 0.42573300 1 H H12 1 0.04139800 0.51676300 0.74834800 1 H H13 1 0.48323700 0.95860200 0.75165200 1 H H14 1 0.95860200 0.48323700 0.25165200 1 H H15 1 0.51676300 0.04139800 0.24834800 1 Au Au16 1 0.00000000 0.00000000 0.50000000 1 Au Au17 1 0.00000000 0.00000000 0.00000000 1 C C18 1 0.88872100 0.61535800 0.72888500 1 C C19 1 0.38464200 0.11127900 0.77111500 1 C C20 1 0.11127900 0.38464200 0.27111500 1 C C21 1 0.61535800 0.88872100 0.22888500 1 S S22 1 0.03527600 0.76850100 0.51674100 1 S S23 1 0.23149900 0.96472400 0.98325900 1 S S24 1 0.96472400 0.23149900 0.48325900 1 S S25 1 0.76850100 0.03527600 0.01674100 1 N N26 1 0.74523500 0.60568500 0.81922800 1 N N27 1 0.39431500 0.25476500 0.68077200 1 N N28 1 0.25476500 0.39431500 0.18077200 1 N N29 1 0.60568500 0.74523500 0.31922800 1 N N30 1 0.92153400 0.49678000 0.80169800 1 N N31 1 0.50322000 0.07846600 0.69830200 1 N N32 1 0.07846600 0.50322000 0.19830200 1 N N33 1 0.49678000 0.92153400 0.30169800 1 Cl Cl34 1 0.37196400 0.62803600 0.75000000 1 Cl Cl35 1 0.62803600 0.37196400 0.25000000 1 " 1103164,mp-1103164,False,0.8598039651736107,-0.9156928122916673,2002,"# generated using pymatgen data_Ca2GaClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22005755 _cell_length_b 7.22005755 _cell_length_c 7.22005745 _cell_angle_alpha 50.92927888 _cell_angle_beta 50.92927888 _cell_angle_gamma 50.92927081 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2GaClO8 _chemical_formula_sum 'Ca2 Ga1 Cl1 O8' _cell_volume 209.22025635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.30795400 0.30795400 0.30795400 1 Ca Ca1 1 0.69204600 0.69204600 0.69204600 1 Ga Ga2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.91961500 0.26944800 0.68959400 1 O O5 1 0.68959400 0.91961500 0.26944800 1 O O6 1 0.26944800 0.68959400 0.91961500 1 O O7 1 0.08038500 0.73055200 0.31040600 1 O O8 1 0.31040600 0.08038500 0.73055200 1 O O9 1 0.73055200 0.31040600 0.08038500 1 O O10 1 0.17664800 0.17664800 0.17664800 1 O O11 1 0.82335200 0.82335200 0.82335200 1 " 1202144,mp-1202144,False,0.006004459999994438,-1.4731216299818508,2002,"# generated using pymatgen data_Na3BiH8O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92083525 _cell_length_b 7.52388633 _cell_length_c 8.45813638 _cell_angle_alpha 94.56270099 _cell_angle_beta 89.32293245 _cell_angle_gamma 115.50871184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3BiH8O7 _chemical_formula_sum 'Na6 Bi2 H16 O14' _cell_volume 396.11244980 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.79772900 0.87591200 0.37543500 1 Na Na1 1 0.20227100 0.12408800 0.62456500 1 Na Na2 1 0.68904700 0.14802500 0.64040200 1 Na Na3 1 0.31095300 0.85197500 0.35959800 1 Na Na4 1 0.05309900 0.36660300 0.36384100 1 Na Na5 1 0.94690100 0.63339700 0.63615900 1 Bi Bi6 1 0.54352800 0.37868200 0.32823300 1 Bi Bi7 1 0.45647200 0.62131800 0.67176700 1 H H8 1 0.03962600 0.35387300 0.75620600 1 H H9 1 0.96037400 0.64612700 0.24379400 1 H H10 1 0.67550000 0.08427800 0.23342400 1 H H11 1 0.32450000 0.91572200 0.76657600 1 H H12 1 0.84904200 0.94355900 0.76002100 1 H H13 1 0.15095800 0.05644100 0.23997900 1 H H14 1 0.18399300 0.53747800 0.08142100 1 H H15 1 0.81600700 0.46252200 0.91857900 1 H H16 1 0.99212600 0.32363400 0.03012300 1 H H17 1 0.00787400 0.67636600 0.96987700 1 H H18 1 0.64727800 0.18879000 0.96089000 1 H H19 1 0.35272200 0.81121000 0.03911000 1 H H20 1 0.76697200 0.74841500 0.02532800 1 H H21 1 0.23302800 0.25158500 0.97467200 1 H H22 1 0.78024600 0.96486200 0.02138500 1 H H23 1 0.21975400 0.03513800 0.97861500 1 O O24 1 0.09109500 0.38760400 0.64877000 1 O O25 1 0.90890500 0.61239600 0.35123000 1 O O26 1 0.56568200 0.38069700 0.57665300 1 O O27 1 0.43431800 0.61930300 0.42334700 1 O O28 1 0.66976500 0.13002500 0.34445500 1 O O29 1 0.33023500 0.86997500 0.65554500 1 O O30 1 0.81451700 0.88479800 0.65041200 1 O O31 1 0.18548300 0.11520200 0.34958800 1 O O32 1 0.14075700 0.39334200 0.08679400 1 O O33 1 0.85924300 0.60665800 0.91320600 1 O O34 1 0.78772800 0.20853900 0.92203600 1 O O35 1 0.21227200 0.79146100 0.07796400 1 O O36 1 0.74512100 0.85572700 0.09041400 1 O O37 1 0.25487900 0.14427300 0.90958600 1 " 638261,mp-638261,False,0.0,-3.3301412653125,2002,"# generated using pymatgen data_La2GeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52882200 _cell_length_b 7.13828700 _cell_length_c 9.68499747 _cell_angle_alpha 72.54431465 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2GeO5 _chemical_formula_sum 'La8 Ge4 O20' _cell_volume 496.53036614 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.35532400 0.91627500 0.38189700 1 La La1 1 0.14467600 0.41627500 0.38189700 1 La La2 1 0.62460100 0.23473300 0.97801700 1 La La3 1 0.64467600 0.08372500 0.61810300 1 La La4 1 0.87539900 0.73473300 0.97801700 1 La La5 1 0.37539900 0.76526700 0.02198300 1 La La6 1 0.85532400 0.58372500 0.61810300 1 La La7 1 0.12460100 0.26526700 0.02198300 1 Ge Ge8 1 0.58873500 0.45895900 0.29892400 1 Ge Ge9 1 0.91126500 0.95895900 0.29892400 1 Ge Ge10 1 0.08873500 0.04104100 0.70107600 1 Ge Ge11 1 0.41126500 0.54104100 0.70107600 1 O O12 1 0.22674100 0.55255800 0.59160400 1 O O13 1 0.86216300 0.00952700 0.10963100 1 O O14 1 0.13783700 0.99047300 0.89036900 1 O O15 1 0.87668500 0.44898000 0.88667800 1 O O16 1 0.77325900 0.44744200 0.40839600 1 O O17 1 0.63783700 0.50952700 0.10963100 1 O O18 1 0.95483100 0.25100700 0.62988200 1 O O19 1 0.12331500 0.55102000 0.11332200 1 O O20 1 0.45483100 0.24899300 0.37011800 1 O O21 1 0.07665000 0.14492200 0.29157700 1 O O22 1 0.72674100 0.94744200 0.40839600 1 O O23 1 0.62331500 0.94898000 0.88667800 1 O O24 1 0.54516900 0.75100700 0.62988200 1 O O25 1 0.27325900 0.05255800 0.59160400 1 O O26 1 0.04516900 0.74899300 0.37011800 1 O O27 1 0.37668500 0.05102000 0.11332200 1 O O28 1 0.92335000 0.85507800 0.70842300 1 O O29 1 0.57665000 0.35507800 0.70842300 1 O O30 1 0.36216300 0.49047300 0.89036900 1 O O31 1 0.42335000 0.64492200 0.29157700 1 " 559071,mp-559071,False,0.0,-0.7509246222453707,2002,"# generated using pymatgen data_Ag2Bi2S3Cl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.31741900 _cell_length_b 11.18092455 _cell_length_c 11.42075444 _cell_angle_alpha 104.92426220 _cell_angle_beta 89.65925611 _cell_angle_gamma 91.87502258 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2Bi2S3Cl2 _chemical_formula_sum 'Ag8 Bi8 S12 Cl8' _cell_volume 902.38861002 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.51364200 0.70971200 0.30042100 1 Ag Ag1 1 0.98315600 0.30926800 0.20436100 1 Ag Ag2 1 0.25481700 0.50541400 0.35207400 1 Ag Ag3 1 0.74518300 0.49458600 0.64792600 1 Ag Ag4 1 0.25587900 0.49446000 0.85198200 1 Ag Ag5 1 0.74412100 0.50554000 0.14801800 1 Ag Ag6 1 0.01684400 0.69073200 0.79563900 1 Ag Ag7 1 0.48635800 0.29028800 0.69957900 1 Bi Bi8 1 0.92668200 0.79870000 0.48710600 1 Bi Bi9 1 0.10988100 0.79795200 0.15810500 1 Bi Bi10 1 0.38831300 0.20548100 0.01567200 1 Bi Bi11 1 0.61168700 0.79451900 0.98432800 1 Bi Bi12 1 0.89011900 0.20204800 0.84189500 1 Bi Bi13 1 0.07331800 0.20130000 0.51289400 1 Bi Bi14 1 0.57290200 0.20032800 0.34033100 1 Bi Bi15 1 0.42709800 0.79967200 0.65966900 1 S S16 1 0.99299400 0.36685100 0.71798300 1 S S17 1 0.38123300 0.34064300 0.51394800 1 S S18 1 0.09740100 0.34697200 0.01340400 1 S S19 1 0.00700600 0.63314900 0.28201700 1 S S20 1 0.40386700 0.65491700 0.08904900 1 S S21 1 0.87496900 0.34342000 0.41481000 1 S S22 1 0.49405800 0.36920200 0.22077600 1 S S23 1 0.59613300 0.34508300 0.91095100 1 S S24 1 0.50594200 0.63079800 0.77922400 1 S S25 1 0.90259900 0.65302800 0.98659600 1 S S26 1 0.61876700 0.65935700 0.48605200 1 S S27 1 0.12503100 0.65658000 0.58519000 1 Cl Cl28 1 0.78675800 0.89478400 0.76343200 1 Cl Cl29 1 0.72216100 0.09313100 0.56722600 1 Cl Cl30 1 0.21324200 0.10521600 0.23656800 1 Cl Cl31 1 0.73659700 0.10185800 0.05953800 1 Cl Cl32 1 0.23469200 0.09560000 0.73902500 1 Cl Cl33 1 0.26340300 0.89814200 0.94046200 1 Cl Cl34 1 0.76530800 0.90440000 0.26097500 1 Cl Cl35 1 0.27783900 0.90686900 0.43277400 1 " 1202130,mp-1202130,False,0.06871461675347312,-2.113226014182292,2002,"# generated using pymatgen data_KU(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24024100 _cell_length_b 9.05021600 _cell_length_c 12.85625632 _cell_angle_alpha 49.27693035 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KU(SeO4)2 _chemical_formula_sum 'K4 U4 Se8 O32' _cell_volume 902.98251826 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55122300 0.28199700 0.44125400 1 K K1 1 0.94877700 0.28199700 0.94125400 1 K K2 1 0.44877700 0.71800300 0.55874600 1 K K3 1 0.05122300 0.71800300 0.05874600 1 U U4 1 0.79681200 0.80976700 0.30975700 1 U U5 1 0.70318800 0.80976700 0.80975700 1 U U6 1 0.20318800 0.19023300 0.69024300 1 U U7 1 0.29681200 0.19023300 0.19024300 1 Se Se8 1 0.95937900 0.20453300 0.30313200 1 Se Se9 1 0.54062100 0.20453300 0.80313200 1 Se Se10 1 0.04062100 0.79546700 0.69686800 1 Se Se11 1 0.45937900 0.79546700 0.19686800 1 Se Se12 1 0.12976500 0.71875700 0.40023100 1 Se Se13 1 0.37023500 0.71875700 0.90023100 1 Se Se14 1 0.87023500 0.28124300 0.59976900 1 Se Se15 1 0.62976500 0.28124300 0.09976900 1 O O16 1 0.85960400 0.38537600 0.25447300 1 O O17 1 0.64039600 0.38537600 0.75447300 1 O O18 1 0.14039600 0.61462400 0.74552700 1 O O19 1 0.35960400 0.61462400 0.24552700 1 O O20 1 0.90646100 0.10931100 0.23085500 1 O O21 1 0.59353900 0.10931100 0.73085500 1 O O22 1 0.09353900 0.89068900 0.76914500 1 O O23 1 0.40646100 0.89068900 0.26914500 1 O O24 1 0.97315300 0.70544100 0.45803200 1 O O25 1 0.52684700 0.70544100 0.95803200 1 O O26 1 0.02684700 0.29455900 0.54196800 1 O O27 1 0.47315300 0.29455900 0.04196800 1 O O28 1 0.19120100 0.91143900 0.38474700 1 O O29 1 0.30879900 0.91143900 0.88474700 1 O O30 1 0.80879900 0.08856100 0.61525300 1 O O31 1 0.69120100 0.08856100 0.11525300 1 O O32 1 0.78797900 0.47152400 0.45468400 1 O O33 1 0.71202100 0.47152400 0.95468400 1 O O34 1 0.21202100 0.52847600 0.54531600 1 O O35 1 0.28797900 0.52847600 0.04531600 1 O O36 1 0.60776800 0.68978500 0.26997500 1 O O37 1 0.89223200 0.68978500 0.76997500 1 O O38 1 0.39223200 0.31021500 0.73002500 1 O O39 1 0.10776800 0.31021500 0.23002500 1 O O40 1 0.90607200 0.82695200 0.18867400 1 O O41 1 0.59392800 0.82695200 0.68867400 1 O O42 1 0.09392800 0.17304800 0.81132600 1 O O43 1 0.40607200 0.17304800 0.31132600 1 O O44 1 0.69469700 0.81739300 0.42226600 1 O O45 1 0.80530300 0.81739300 0.92226600 1 O O46 1 0.30530300 0.18260700 0.57773400 1 O O47 1 0.19469700 0.18260700 0.07773400 1 " 18108,mp-18108,False,0.02023741360000919,-3.3751556984,2002,"# generated using pymatgen data_Dy4(B2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27610610 _cell_length_b 6.27610610 _cell_length_c 18.96833691 _cell_angle_alpha 83.92145950 _cell_angle_beta 83.92145950 _cell_angle_gamma 41.10861998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy4(B2O5)3 _chemical_formula_sum 'Dy8 B12 O30' _cell_volume 488.09336793 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.06556300 0.66816800 0.09868600 1 Dy Dy1 1 0.33183200 0.93443700 0.40131400 1 Dy Dy2 1 0.93443700 0.33183200 0.90131400 1 Dy Dy3 1 0.66816800 0.06556300 0.59868600 1 Dy Dy4 1 0.34777600 0.92686800 0.19698800 1 Dy Dy5 1 0.07313200 0.65222400 0.30301200 1 Dy Dy6 1 0.65222400 0.07313200 0.80301200 1 Dy Dy7 1 0.92686800 0.34777600 0.69698800 1 B B8 1 0.36121500 0.97802300 0.02600300 1 B B9 1 0.02197700 0.63878500 0.47399700 1 B B10 1 0.63878500 0.02197700 0.97399700 1 B B11 1 0.97802300 0.36121500 0.52600300 1 B B12 1 0.79381100 0.34068300 0.30570500 1 B B13 1 0.65931700 0.20618900 0.19429500 1 B B14 1 0.20618900 0.65931700 0.69429500 1 B B15 1 0.34068300 0.79381100 0.80570500 1 B B16 1 0.19607300 0.60868900 0.91231700 1 B B17 1 0.39131100 0.80392700 0.58768300 1 B B18 1 0.80392700 0.39131100 0.08768300 1 B B19 1 0.60868900 0.19607300 0.41231700 1 O O20 1 0.07795900 0.55983100 0.86127700 1 O O21 1 0.92204100 0.44016900 0.13872300 1 O O22 1 0.08761900 0.49552400 0.54900700 1 O O23 1 0.50447600 0.91238100 0.95099300 1 O O24 1 0.91238100 0.50447600 0.45099300 1 O O25 1 0.49552400 0.08761900 0.04900700 1 O O26 1 0.16341900 0.81015000 0.62178300 1 O O27 1 0.18985000 0.83658100 0.87821700 1 O O28 1 0.55983100 0.07795900 0.36127700 1 O O29 1 0.81015000 0.16341900 0.12178300 1 O O30 1 0.66412700 0.46602700 0.80328200 1 O O31 1 0.53397300 0.33587300 0.69671800 1 O O32 1 0.33587300 0.53397300 0.19671800 1 O O33 1 0.46602700 0.66412700 0.30328200 1 O O34 1 0.71143900 0.46029500 0.57044800 1 O O35 1 0.53970500 0.28856100 0.92955200 1 O O36 1 0.28856100 0.53970500 0.42955200 1 O O37 1 0.46029500 0.71143900 0.07044800 1 O O38 1 0.75348200 0.99135000 0.47836900 1 O O39 1 0.00865000 0.24651800 0.02163100 1 O O40 1 0.24651800 0.00865000 0.52163100 1 O O41 1 0.99135000 0.75348200 0.97836900 1 O O42 1 0.95320800 0.68557600 0.70326600 1 O O43 1 0.31442400 0.04679200 0.79673400 1 O O44 1 0.04679200 0.31442400 0.29673400 1 O O45 1 0.68557600 0.95320800 0.20326600 1 O O46 1 0.86538500 0.13461500 0.25000000 1 O O47 1 0.13461500 0.86538500 0.75000000 1 O O48 1 0.83658100 0.18985000 0.37821700 1 O O49 1 0.44016900 0.92204100 0.63872300 1 " 19950,mp-19950,False,0.0,-0.7768737763888893,2002,"# generated using pymatgen data_Dy2Ti3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05106000 _cell_length_b 7.05106000 _cell_length_c 12.96682300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Ti3Si4 _chemical_formula_sum 'Dy8 Ti12 Si16' _cell_volume 644.67733686 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.99741600 0.65971900 0.03343700 1 Dy Dy1 1 0.00258400 0.34028100 0.53343700 1 Dy Dy2 1 0.65971900 0.99741600 0.96656300 1 Dy Dy3 1 0.15971900 0.50258400 0.78343700 1 Dy Dy4 1 0.84028100 0.49741600 0.28343700 1 Dy Dy5 1 0.50258400 0.15971900 0.21656300 1 Dy Dy6 1 0.49741600 0.84028100 0.71656300 1 Dy Dy7 1 0.34028100 0.00258400 0.46656300 1 Ti Ti8 1 0.34771900 0.50836300 0.37342100 1 Ti Ti9 1 0.84771900 0.99163700 0.37657900 1 Ti Ti10 1 0.00836300 0.15228100 0.12342100 1 Ti Ti11 1 0.99163700 0.84771900 0.62342100 1 Ti Ti12 1 0.50836300 0.34771900 0.62657900 1 Ti Ti13 1 0.15228100 0.00836300 0.87657900 1 Ti Ti14 1 0.67282400 0.67282400 0.50000000 1 Ti Ti15 1 0.82717600 0.17282400 0.75000000 1 Ti Ti16 1 0.17282400 0.82717600 0.25000000 1 Ti Ti17 1 0.32717600 0.32717600 0.00000000 1 Ti Ti18 1 0.49163700 0.65228100 0.12657900 1 Ti Ti19 1 0.65228100 0.49163700 0.87342100 1 Si Si20 1 0.04681900 0.70909600 0.43501500 1 Si Si21 1 0.95318100 0.29090400 0.93501500 1 Si Si22 1 0.70909600 0.04681900 0.56498500 1 Si Si23 1 0.20909600 0.45318100 0.18501500 1 Si Si24 1 0.79090400 0.54681900 0.68501500 1 Si Si25 1 0.45318100 0.20909600 0.81498500 1 Si Si26 1 0.54681900 0.79090400 0.31498500 1 Si Si27 1 0.29090400 0.95318100 0.06498500 1 Si Si28 1 0.79758000 0.86981100 0.18477500 1 Si Si29 1 0.29758000 0.63018900 0.56522500 1 Si Si30 1 0.70242000 0.36981100 0.06522500 1 Si Si31 1 0.63018900 0.29758000 0.43477500 1 Si Si32 1 0.36981100 0.70242000 0.93477500 1 Si Si33 1 0.13018900 0.20242000 0.31522500 1 Si Si34 1 0.20242000 0.13018900 0.68477500 1 Si Si35 1 0.86981100 0.79758000 0.81522500 1 " 820860,mp-820860,False,1.331510322898552,0.18736700213643362,2002,"# generated using pymatgen data_Mn2FeC6(N3O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.87024700 _cell_length_b 7.20798700 _cell_length_c 8.60924603 _cell_angle_alpha 81.11573406 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn2FeC6(N3O4)2 _chemical_formula_sum 'Mn4 Fe2 C12 N12 O16' _cell_volume 727.77449482 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.41911200 0.08928600 0.07973200 1 Mn Mn1 1 0.08088800 0.58928600 0.57973200 1 Mn Mn2 1 0.58088800 0.91071400 0.92026800 1 Mn Mn3 1 0.91911200 0.41071400 0.42026800 1 Fe Fe4 1 0.00000000 0.00000000 0.00000000 1 Fe Fe5 1 0.50000000 0.50000000 0.50000000 1 C C6 1 0.15442500 0.02005900 0.07463800 1 C C7 1 0.34557500 0.52005900 0.57463800 1 C C8 1 0.84557500 0.97994100 0.92536200 1 C C9 1 0.65442500 0.47994100 0.42536200 1 C C10 1 0.94970800 0.16915700 0.14161700 1 C C11 1 0.55029200 0.66915700 0.64161700 1 C C12 1 0.05029200 0.83084300 0.85838300 1 C C13 1 0.44970800 0.33084300 0.35838300 1 C C14 1 0.03562600 0.22085200 0.84671100 1 C C15 1 0.46437400 0.72085200 0.34671100 1 C C16 1 0.96437400 0.77914800 0.15328900 1 C C17 1 0.53562600 0.27914800 0.65328900 1 N N18 1 0.24866100 0.04265100 0.10745000 1 N N19 1 0.25133900 0.54265100 0.60745000 1 N N20 1 0.75133900 0.95734900 0.89255000 1 N N21 1 0.74866100 0.45734900 0.39255000 1 N N22 1 0.92673500 0.26765300 0.23268300 1 N N23 1 0.57326500 0.76765300 0.73268300 1 N N24 1 0.07326500 0.73234700 0.76731700 1 N N25 1 0.42673500 0.23234700 0.26731700 1 N N26 1 0.06013000 0.35355900 0.75726700 1 N N27 1 0.43987000 0.85355900 0.25726700 1 N N28 1 0.93987000 0.64644100 0.24273300 1 N N29 1 0.56013000 0.14644100 0.74273300 1 O O30 1 0.39271700 0.29644700 0.96182400 1 O O31 1 0.10728300 0.79644700 0.46182400 1 O O32 1 0.60728300 0.70355300 0.03817600 1 O O33 1 0.89271700 0.20355300 0.53817600 1 O O34 1 0.42620600 0.92303100 0.93877200 1 O O35 1 0.07379400 0.42303100 0.43877200 1 O O36 1 0.57379400 0.07696900 0.06122800 1 O O37 1 0.92620600 0.57696900 0.56122800 1 O O38 1 0.25539200 0.09515400 0.66607100 1 O O39 1 0.24460800 0.59515400 0.16607100 1 O O40 1 0.74460800 0.90484600 0.33392900 1 O O41 1 0.75539200 0.40484600 0.83392900 1 O O42 1 0.21743600 0.09827300 0.53418400 1 O O43 1 0.28256400 0.59827300 0.03418400 1 O O44 1 0.78256400 0.90172700 0.46581600 1 O O45 1 0.71743600 0.40172700 0.96581600 1 " 821432,mp-821432,False,1.0964875195454553,-0.37995397772727235,2002,"# generated using pymatgen data_Ni(C2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64425733 _cell_length_b 7.64425733 _cell_length_c 7.28169885 _cell_angle_alpha 61.62870902 _cell_angle_beta 61.62870902 _cell_angle_gamma 57.03373673 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni(C2O3)2 _chemical_formula_sum 'Ni2 C8 O12' _cell_volume 300.28705030 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.50000000 0.50000000 1 Ni Ni1 1 0.50000000 0.00000000 0.00000000 1 C C2 1 0.97453800 0.74067800 0.06586000 1 C C3 1 0.25932200 0.02546200 0.43414000 1 C C4 1 0.02546200 0.25932200 0.93414000 1 C C5 1 0.74067800 0.97453800 0.56586000 1 C C6 1 0.08208100 0.83268300 0.84380200 1 C C7 1 0.16731700 0.91791900 0.65619800 1 C C8 1 0.91791900 0.16731700 0.15619800 1 C C9 1 0.83268300 0.08208100 0.34380200 1 O O10 1 0.09038700 0.64837300 0.19532000 1 O O11 1 0.35162700 0.90961300 0.30468000 1 O O12 1 0.90961300 0.35162700 0.80468000 1 O O13 1 0.64837300 0.09038700 0.69532000 1 O O14 1 0.78551800 0.75484600 0.11740400 1 O O15 1 0.24515400 0.21448200 0.38259600 1 O O16 1 0.21448200 0.24515400 0.88259600 1 O O17 1 0.75484600 0.78551800 0.61740400 1 O O18 1 0.20688100 0.52116200 0.52465400 1 O O19 1 0.47883800 0.79311900 0.97534600 1 O O20 1 0.79311900 0.47883800 0.47534600 1 O O21 1 0.52116200 0.20688100 0.02465400 1 " 826024,mp-826024,False,0.33952693999999806,-1.66336715,2002,"# generated using pymatgen data_VO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15597249 _cell_length_b 6.15597249 _cell_length_c 12.47787365 _cell_angle_alpha 86.44387495 _cell_angle_beta 86.44387495 _cell_angle_gamma 34.63136092 _symmetry_Int_Tables_number 1 _chemical_formula_structural VO3 _chemical_formula_sum 'V4 O12' _cell_volume 268.15666157 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.07563900 0.07563900 0.86297600 1 V V1 1 0.92436100 0.92436100 0.13702400 1 V V2 1 0.78356700 0.78356700 0.86137900 1 V V3 1 0.21643300 0.21643300 0.13862100 1 O O4 1 0.61206000 0.61206000 0.89139600 1 O O5 1 0.38794000 0.38794000 0.10860400 1 O O6 1 0.92616900 0.92616900 0.91282700 1 O O7 1 0.07383100 0.07383100 0.08717300 1 O O8 1 0.24577900 0.24577900 0.89590700 1 O O9 1 0.75422100 0.75422100 0.10409300 1 O O10 1 0.07386000 0.07386000 0.73501300 1 O O11 1 0.92614000 0.92614000 0.26498700 1 O O12 1 0.80329900 0.80329900 0.73363700 1 O O13 1 0.19670100 0.19670100 0.26636300 1 O O14 1 0.44790900 0.44790900 0.49638200 1 O O15 1 0.55209100 0.55209100 0.50361800 1 " 638005,mp-638005,False,0.0015618591666619608,-1.1525817149479163,2002,"# generated using pymatgen data_SeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.20779000 _cell_length_b 8.67629200 _cell_length_c 8.77264900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SeO2 _chemical_formula_sum 'Se8 O16' _cell_volume 396.38606312 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.00000000 0.78123600 0.86436100 1 Se Se1 1 0.00000000 0.71876400 0.36436100 1 Se Se2 1 0.50000000 0.87731700 0.21332400 1 Se Se3 1 0.50000000 0.62268300 0.71332400 1 Se Se4 1 0.50000000 0.12268300 0.78667600 1 Se Se5 1 0.00000000 0.28123600 0.63563900 1 Se Se6 1 0.00000000 0.21876400 0.13563900 1 Se Se7 1 0.50000000 0.37731700 0.28667600 1 O O8 1 0.50000000 0.06514600 0.18285700 1 O O9 1 0.00000000 0.67913300 0.54767500 1 O O10 1 0.24976400 0.86985100 0.36053300 1 O O11 1 0.75023600 0.86985100 0.36053300 1 O O12 1 0.50000000 0.43485400 0.68285700 1 O O13 1 0.75023600 0.36985100 0.13946700 1 O O14 1 0.24976400 0.36985100 0.13946700 1 O O15 1 0.00000000 0.32086700 0.45232500 1 O O16 1 0.50000000 0.56514600 0.31714300 1 O O17 1 0.50000000 0.93485400 0.81714300 1 O O18 1 0.75023600 0.13014900 0.63946700 1 O O19 1 0.24976400 0.63014900 0.86053300 1 O O20 1 0.00000000 0.17913300 0.95232500 1 O O21 1 0.24976400 0.13014900 0.63946700 1 O O22 1 0.75023600 0.63014900 0.86053300 1 O O23 1 0.00000000 0.82086700 0.04767500 1 " 10942,mp-10942,False,0.0,-3.044706093283526,2002,"# generated using pymatgen data_KNaLaNbO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84597700 _cell_length_b 5.84597700 _cell_length_c 8.41295200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaLaNbO5 _chemical_formula_sum 'K2 Na2 La2 Nb2 O10' _cell_volume 287.51639590 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Na Na2 1 0.00000000 0.50000000 0.24148100 1 Na Na3 1 0.50000000 0.00000000 0.75851900 1 La La4 1 0.00000000 0.00000000 0.50000000 1 La La5 1 0.50000000 0.50000000 0.50000000 1 Nb Nb6 1 0.00000000 0.50000000 0.74467400 1 Nb Nb7 1 0.50000000 0.00000000 0.25532600 1 O O8 1 0.00000000 0.50000000 0.96673300 1 O O9 1 0.50000000 0.00000000 0.03326700 1 O O10 1 0.77077600 0.72922400 0.67289600 1 O O11 1 0.22922400 0.27077600 0.67289600 1 O O12 1 0.72922400 0.77077600 0.32710400 1 O O13 1 0.22922400 0.72922400 0.67289600 1 O O14 1 0.77077600 0.27077600 0.67289600 1 O O15 1 0.72922400 0.22922400 0.32710400 1 O O16 1 0.27077600 0.22922400 0.32710400 1 O O17 1 0.27077600 0.77077600 0.32710400 1 " 1077768,mp-1077768,False,0.04603514583333279,-0.6155326433333332,2002,"# generated using pymatgen data_CeAlAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53907229 _cell_length_b 4.53907229 _cell_length_c 7.58562400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000427 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAlAu _chemical_formula_sum 'Ce2 Al2 Au2' _cell_volume 135.34933443 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.50000000 1 Ce Ce1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.33333300 0.66666700 0.75000000 1 Al Al3 1 0.66666700 0.33333300 0.25000000 1 Au Au4 1 0.33333300 0.66666700 0.25000000 1 Au Au5 1 0.66666700 0.33333300 0.75000000 1 " 1200245,mp-1200245,False,0.1559124719704572,-1.5814407352717392,2002,"# generated using pymatgen data_HgH4C2S2(O4F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.00197800 _cell_length_b 8.13455321 _cell_length_c 10.22447287 _cell_angle_alpha 97.87318036 _cell_angle_beta 98.44466781 _cell_angle_gamma 96.39121164 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgH4C2S2(O4F3)2 _chemical_formula_sum 'Hg2 H8 C4 S4 O16 F12' _cell_volume 646.22210828 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.71856100 0.73760700 0.50556000 1 Hg Hg1 1 0.28143900 0.26239300 0.49444000 1 H H2 1 0.44762300 0.75787300 0.32133900 1 H H3 1 0.55237700 0.24212700 0.67866100 1 H H4 1 0.55005500 0.94349500 0.35554800 1 H H5 1 0.44994500 0.05650500 0.64445200 1 H H6 1 0.82178500 0.52459300 0.67375600 1 H H7 1 0.17821500 0.47540700 0.32624400 1 H H8 1 0.98498800 0.65820600 0.66817300 1 H H9 1 0.01501200 0.34179400 0.33182700 1 C C10 1 0.56382600 0.29277600 0.12834200 1 C C11 1 0.43617400 0.70722400 0.87165800 1 C C12 1 0.02423400 0.84249800 0.15976700 1 C C13 1 0.97576600 0.15750200 0.84023300 1 S S14 1 0.62045900 0.29990300 0.31395000 1 S S15 1 0.37954100 0.70009700 0.68605000 1 S S16 1 0.09963600 0.79109600 0.33029700 1 S S17 1 0.90036400 0.20890400 0.66970300 1 O O18 1 0.56454200 0.82244200 0.34030200 1 O O19 1 0.43545800 0.17755800 0.65969800 1 O O20 1 0.86033100 0.64576400 0.67154900 1 O O21 1 0.13966900 0.35423600 0.32845100 1 O O22 1 0.80234300 0.29159200 0.33747500 1 O O23 1 0.19765700 0.70840800 0.66252500 1 O O24 1 0.51404700 0.15365200 0.34404800 1 O O25 1 0.48595300 0.84634800 0.65595200 1 O O26 1 0.56589800 0.45749800 0.37003600 1 O O27 1 0.43410200 0.54250200 0.62996400 1 O O28 1 0.23224000 0.68104400 0.30822300 1 O O29 1 0.76776000 0.31895600 0.69177700 1 O O30 1 0.94923200 0.70028400 0.36540300 1 O O31 1 0.05076800 0.29971600 0.63459700 1 O O32 1 0.16592700 0.95259700 0.41222100 1 O O33 1 0.83407300 0.04740300 0.58777900 1 F F34 1 0.60060000 0.14908200 0.06295000 1 F F35 1 0.39940000 0.85091800 0.93705000 1 F F36 1 0.65550300 0.42336900 0.09121200 1 F F37 1 0.34449700 0.57663100 0.90878800 1 F F38 1 0.39616900 0.30240500 0.09371200 1 F F39 1 0.60383100 0.69759500 0.90628800 1 F F40 1 0.15141700 0.93650900 0.11913400 1 F F41 1 0.84858300 0.06349100 0.88086600 1 F F42 1 0.97412600 0.70137600 0.06996500 1 F F43 1 0.02587400 0.29862400 0.93003500 1 F F44 1 0.89123900 0.93045600 0.16646400 1 F F45 1 0.10876100 0.06954400 0.83353600 1 " 643791,mp-643791,False,0.01339638249999986,-2.1756513894791665,2002,"# generated using pymatgen data_RbP(HO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21691300 _cell_length_b 4.90169200 _cell_length_c 7.54626942 _cell_angle_alpha 71.85906568 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbP(HO2)2 _chemical_formula_sum 'Rb2 P2 H4 O8' _cell_volume 218.52991012 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.20916200 0.74281700 1 Rb Rb1 1 0.25000000 0.79083800 0.25718300 1 P P2 1 0.25000000 0.70368800 0.75248300 1 P P3 1 0.75000000 0.29631200 0.24751700 1 H H4 1 0.25000000 0.17866000 0.61879600 1 H H5 1 0.75000000 0.82134000 0.38120400 1 H H6 1 0.00000000 0.50000000 0.00000000 1 H H7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.25000000 0.99467600 0.58294500 1 O O9 1 0.75000000 0.00532400 0.41705500 1 O O10 1 0.25000000 0.46233500 0.66618100 1 O O11 1 0.75000000 0.53766500 0.33381900 1 O O12 1 0.04476800 0.70931400 0.87025800 1 O O13 1 0.54476800 0.29068600 0.12974200 1 O O14 1 0.95523200 0.29068600 0.12974200 1 O O15 1 0.45523200 0.70931400 0.87025800 1 " 1199171,mp-1199171,False,0.33024693861148524,-0.560465058970589,2002,"# generated using pymatgen data_CoH24C4S4N8(ClO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.59530400 _cell_length_b 8.98725841 _cell_length_c 9.14609237 _cell_angle_alpha 74.34534348 _cell_angle_beta 76.70136562 _cell_angle_gamma 64.90872108 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH24C4S4N8(ClO4)2 _chemical_formula_sum 'Co1 H24 C4 S4 N8 Cl2 O8' _cell_volume 610.67543307 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.60106000 0.60680200 0.38545900 1 H H2 1 0.39894000 0.39319800 0.61454100 1 H H3 1 0.73347200 0.38627900 0.40706200 1 H H4 1 0.26652800 0.61372100 0.59293800 1 H H5 1 0.82359400 0.53990800 0.29794500 1 H H6 1 0.17640600 0.46009200 0.70205500 1 H H7 1 0.82541000 0.37623000 0.97788400 1 H H8 1 0.17459000 0.62377000 0.02211600 1 H H9 1 0.66841700 0.19874400 0.13328300 1 H H10 1 0.33158300 0.80125600 0.86671700 1 H H11 1 0.81385900 0.13673300 0.25038400 1 H H12 1 0.18614100 0.86326700 0.74961600 1 H H13 1 0.64755300 0.76752900 0.58815500 1 H H14 1 0.35244700 0.23247100 0.41184500 1 H H15 1 0.76871100 0.68916400 0.74698500 1 H H16 1 0.23128900 0.31083600 0.25301500 1 H H17 1 0.86777400 0.75511600 0.55576000 1 H H18 1 0.13222600 0.24488400 0.44424000 1 H H19 1 0.84975900 0.08571700 0.71072300 1 H H20 1 0.15024100 0.91428300 0.28927700 1 H H21 1 0.67618600 0.02031600 0.95858000 1 H H22 1 0.32381400 0.97968400 0.04142000 1 H H23 1 0.82192300 0.82814300 0.96133100 1 H H24 1 0.17807700 0.17185700 0.03866900 1 C C25 1 0.70812400 0.50926600 0.33112400 1 C C26 1 0.29187600 0.49073400 0.66887600 1 C C27 1 0.74814700 0.77619900 0.63657200 1 C C28 1 0.25185300 0.22380100 0.36342800 1 S S29 1 0.63855100 0.50823000 0.16324600 1 S S30 1 0.36144900 0.49177000 0.83675400 1 S S31 1 0.66750300 0.98278300 0.66966800 1 S S32 1 0.33249700 0.01721700 0.33033200 1 N N33 1 0.80445100 0.34585400 0.09589300 1 N N34 1 0.19554900 0.65414600 0.90410700 1 N N35 1 0.79187500 0.18610400 0.13865800 1 N N36 1 0.20812500 0.81389600 0.86134200 1 N N37 1 0.82418500 0.97862600 0.75483700 1 N N38 1 0.17581500 0.02137400 0.24516300 1 N N39 1 0.80180400 0.95151500 0.91785400 1 N N40 1 0.19819600 0.04848500 0.08214600 1 Cl Cl41 1 0.01045300 0.77816100 0.21798400 1 Cl Cl42 1 0.98954700 0.22183900 0.78201600 1 O O43 1 0.48274800 0.47254600 0.20822000 1 O O44 1 0.51725200 0.52745400 0.79178000 1 O O45 1 0.63913100 0.65549000 0.04899600 1 O O46 1 0.36086900 0.34451000 0.95100400 1 O O47 1 0.50816300 0.01125600 0.77551000 1 O O48 1 0.49183700 0.98874400 0.22449000 1 O O49 1 0.66924600 0.09895800 0.52438600 1 O O50 1 0.33075400 0.90104200 0.47561400 1 " 510052,mp-510052,False,0.0,-0.4523255995454553,2002,"# generated using pymatgen data_Hf5(In2Rh)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.39888200 _cell_length_b 7.72256200 _cell_length_c 17.64890100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf5(In2Rh)2 _chemical_formula_sum 'Hf10 In8 Rh4' _cell_volume 463.24971198 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.25901300 0.22182900 1 Hf Hf1 1 0.00000000 0.63600100 0.07999700 1 Hf Hf2 1 0.00000000 0.75901300 0.27817100 1 Hf Hf3 1 0.00000000 0.86399900 0.57999700 1 Hf Hf4 1 0.00000000 0.24098700 0.72182900 1 Hf Hf5 1 0.00000000 0.74098700 0.77817100 1 Hf Hf6 1 0.00000000 0.13600100 0.42000300 1 Hf Hf7 1 0.00000000 0.00000000 0.00000000 1 Hf Hf8 1 0.00000000 0.36399900 0.92000300 1 Hf Hf9 1 0.00000000 0.50000000 0.50000000 1 In In10 1 0.50000000 0.79924300 0.43269400 1 In In11 1 0.50000000 0.70075700 0.93269400 1 In In12 1 0.50000000 0.06259000 0.85103200 1 In In13 1 0.50000000 0.56259000 0.64896800 1 In In14 1 0.50000000 0.20075700 0.56730600 1 In In15 1 0.50000000 0.93741000 0.14896800 1 In In16 1 0.50000000 0.43741000 0.35103200 1 In In17 1 0.50000000 0.29924300 0.06730600 1 Rh Rh18 1 0.50000000 0.45179900 0.80668200 1 Rh Rh19 1 0.50000000 0.54820100 0.19331800 1 Rh Rh20 1 0.50000000 0.95179900 0.69331800 1 Rh Rh21 1 0.50000000 0.04820100 0.30668200 1 " 542117,mp-542117,False,0.0,-1.3806390991894535,2002,"# generated using pymatgen data_Cd3Se3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45225900 _cell_length_b 8.57696800 _cell_length_c 10.98533562 _cell_angle_alpha 71.58136312 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd3Se3O10 _chemical_formula_sum 'Cd6 Se6 O20' _cell_volume 487.40058578 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.74914900 0.99108500 0.87493900 1 Cd Cd1 1 0.24914900 0.00891500 0.12506100 1 Cd Cd2 1 0.73927000 0.97551000 0.38382600 1 Cd Cd3 1 0.23927000 0.02449000 0.61617400 1 Cd Cd4 1 0.26455800 0.36701800 0.79614300 1 Cd Cd5 1 0.76455800 0.63298200 0.20385700 1 Se Se6 1 0.77569000 0.25164100 0.04455500 1 Se Se7 1 0.27569000 0.74835900 0.95544500 1 Se Se8 1 0.71419000 0.26456400 0.57460300 1 Se Se9 1 0.21419000 0.73543600 0.42539700 1 Se Se10 1 0.75308900 0.65039100 0.71653900 1 Se Se11 1 0.25308900 0.34960900 0.28346100 1 O O12 1 0.87126500 0.09394400 0.17816500 1 O O13 1 0.37126500 0.90605600 0.82183500 1 O O14 1 0.60514000 0.11400200 0.51299900 1 O O15 1 0.10514000 0.88599800 0.48700100 1 O O16 1 0.92658000 0.15211300 0.68930300 1 O O17 1 0.42658000 0.84788700 0.31069700 1 O O18 1 0.54621900 0.15474500 0.98118700 1 O O19 1 0.04621900 0.84525500 0.01881300 1 O O20 1 0.01541400 0.22241500 0.94916200 1 O O21 1 0.51541400 0.77758500 0.05083800 1 O O22 1 0.46193800 0.24974400 0.67319100 1 O O23 1 0.96193800 0.75025600 0.32680900 1 O O24 1 0.95674900 0.52612400 0.67663900 1 O O25 1 0.45674900 0.47387600 0.32336100 1 O O26 1 0.56085200 0.53384000 0.83162900 1 O O27 1 0.06085200 0.46616000 0.16837100 1 O O28 1 0.58876000 0.74935300 0.58766300 1 O O29 1 0.08876000 0.25064700 0.41233700 1 O O30 1 0.90303600 0.77722500 0.77921100 1 O O31 1 0.40303600 0.22277500 0.22078900 1 " 680370,mp-680370,False,0.0,-1.1299011885429735,2002,"# generated using pymatgen data_CsPuP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.76249000 _cell_length_b 9.14203400 _cell_length_c 10.28160400 _cell_angle_alpha 88.74458214 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPuP2S7 _chemical_formula_sum 'Cs4 Pu4 P8 S28' _cell_volume 1199.31940065 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.30247000 0.13399600 0.89816800 1 Cs Cs1 1 0.80247000 0.36600400 0.10183200 1 Cs Cs2 1 0.19753000 0.63399600 0.89816800 1 Cs Cs3 1 0.69753000 0.86600400 0.10183200 1 Pu Pu4 1 0.85902100 0.60566000 0.63478600 1 Pu Pu5 1 0.35902100 0.89434000 0.36521400 1 Pu Pu6 1 0.14097900 0.39434000 0.36521400 1 Pu Pu7 1 0.64097900 0.10566000 0.63478600 1 P P8 1 0.39399800 0.52440100 0.23982000 1 P P9 1 0.46674400 0.80035000 0.67648600 1 P P10 1 0.53325600 0.19965000 0.32351400 1 P P11 1 0.89399800 0.97559900 0.76018000 1 P P12 1 0.03325600 0.30035000 0.67648600 1 P P13 1 0.10600200 0.02440100 0.23982000 1 P P14 1 0.60600200 0.47559900 0.76018000 1 P P15 1 0.96674400 0.69965000 0.32351400 1 S S16 1 0.17175900 0.07741000 0.41498200 1 S S17 1 0.94314300 0.32480200 0.51377600 1 S S18 1 0.05685700 0.67519800 0.48622400 1 S S19 1 0.68619500 0.14758000 0.35999500 1 S S20 1 0.04701500 0.07451200 0.73632200 1 S S21 1 0.93679500 0.78616600 0.85220100 1 S S22 1 0.81380500 0.64758000 0.35999500 1 S S23 1 0.18619500 0.35242000 0.64000500 1 S S24 1 0.54701500 0.42548800 0.26367800 1 S S25 1 0.44314300 0.17519800 0.48622400 1 S S26 1 0.70903900 0.61135200 0.84529800 1 S S27 1 0.45298500 0.57451200 0.73632200 1 S S28 1 0.43679500 0.71383400 0.14779900 1 S S29 1 0.29096100 0.38864800 0.15470200 1 S S30 1 0.31380500 0.85242000 0.64000500 1 S S31 1 0.97070200 0.42577200 0.81804400 1 S S32 1 0.02929800 0.57422800 0.18195600 1 S S33 1 0.79096100 0.11135200 0.84529800 1 S S34 1 0.55685700 0.82480200 0.51377600 1 S S35 1 0.56320500 0.28616600 0.85220100 1 S S36 1 0.47070200 0.07422800 0.18195600 1 S S37 1 0.32824100 0.57741000 0.41498200 1 S S38 1 0.95298500 0.92548800 0.26367800 1 S S39 1 0.06320500 0.21383400 0.14779900 1 S S40 1 0.52929800 0.92577200 0.81804400 1 S S41 1 0.82824100 0.92259000 0.58501800 1 S S42 1 0.67175900 0.42259000 0.58501800 1 S S43 1 0.20903900 0.88864800 0.15470200 1 " 21414,mp-21414,False,0.0048449040476183924,-0.272158871428572,2002,"# generated using pymatgen data_LaIn5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66701300 _cell_length_b 4.66701300 _cell_length_c 7.68887700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn5Co _chemical_formula_sum 'La1 In5 Co1' _cell_volume 167.47150946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.50000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.68824100 1 In In3 1 0.00000000 0.50000000 0.31175900 1 In In4 1 0.50000000 0.00000000 0.31175900 1 In In5 1 0.00000000 0.50000000 0.68824100 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 " 542115,mp-542115,False,0.0,-1.0185450907519535,2002,"# generated using pymatgen data_Hg3Se3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44745700 _cell_length_b 8.66996600 _cell_length_c 11.39251824 _cell_angle_alpha 71.83502360 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3Se3O10 _chemical_formula_sum 'Hg6 Se6 O20' _cell_volume 511.24486602 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.75348600 0.00356600 0.87185700 1 Hg Hg1 1 0.25348600 0.99643400 0.12814300 1 Hg Hg2 1 0.74283400 0.00729200 0.37224900 1 Hg Hg3 1 0.24283400 0.99270800 0.62775100 1 Hg Hg4 1 0.25757300 0.37927100 0.79290000 1 Hg Hg5 1 0.75757300 0.62072900 0.20710000 1 Se Se6 1 0.77516800 0.25743700 0.03923800 1 Se Se7 1 0.27516800 0.74256300 0.96076200 1 Se Se8 1 0.71279700 0.26070700 0.57910900 1 Se Se9 1 0.21279700 0.73929300 0.42089100 1 Se Se10 1 0.74975600 0.64595200 0.71522000 1 Se Se11 1 0.24975600 0.35404800 0.28478000 1 O O12 1 0.88049600 0.10266800 0.16777500 1 O O13 1 0.38049600 0.89733200 0.83222500 1 O O14 1 0.59436500 0.11294200 0.51816800 1 O O15 1 0.09436500 0.88705800 0.48183200 1 O O16 1 0.93377100 0.14927700 0.68442600 1 O O17 1 0.43377100 0.85072300 0.31557400 1 O O18 1 0.53697700 0.15990800 0.98652800 1 O O19 1 0.03697700 0.84009200 0.01347200 1 O O20 1 0.99860200 0.22481300 0.93953400 1 O O21 1 0.49860200 0.77518700 0.06046600 1 O O22 1 0.47243500 0.24223600 0.68091300 1 O O23 1 0.97243500 0.75776400 0.31908700 1 O O24 1 0.93749400 0.52210500 0.66581400 1 O O25 1 0.43749400 0.47789500 0.33418600 1 O O26 1 0.57559900 0.52836500 0.83527600 1 O O27 1 0.07559900 0.47163500 0.16472400 1 O O28 1 0.56553100 0.74417400 0.60026300 1 O O29 1 0.06553100 0.25582600 0.39973700 1 O O30 1 0.91965400 0.76639000 0.77249700 1 O O31 1 0.41965400 0.23361000 0.22750300 1 " 680371,mp-680371,False,0.0,-1.1221304344128784,2002,"# generated using pymatgen data_RbPuP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.54223500 _cell_length_b 9.09407900 _cell_length_c 9.95103161 _cell_angle_alpha 89.40165864 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPuP2S7 _chemical_formula_sum 'Rb4 Pu4 P8 S28' _cell_volume 1134.95353085 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.19518200 0.63290200 0.89395700 1 Rb Rb1 1 0.80481800 0.36709800 0.10604300 1 Rb Rb2 1 0.30481800 0.13290200 0.89395700 1 Rb Rb3 1 0.69518200 0.86709800 0.10604300 1 Pu Pu4 1 0.64075200 0.10715000 0.63985200 1 Pu Pu5 1 0.14075200 0.39285000 0.36014800 1 Pu Pu6 1 0.35924800 0.89285000 0.36014800 1 Pu Pu7 1 0.85924800 0.60715000 0.63985200 1 P P8 1 0.46487100 0.80291700 0.68187900 1 P P9 1 0.96487100 0.69708300 0.31812100 1 P P10 1 0.10393400 0.02425600 0.23030800 1 P P11 1 0.53512900 0.19708300 0.31812100 1 P P12 1 0.39606600 0.52425600 0.23030800 1 P P13 1 0.89606600 0.97574400 0.76969200 1 P P14 1 0.60393400 0.47574400 0.76969200 1 P P15 1 0.03512900 0.30291700 0.68187900 1 S S16 1 0.94305700 0.32632400 0.51415400 1 S S17 1 0.19025200 0.35422400 0.64227500 1 S S18 1 0.30974800 0.85422400 0.64227500 1 S S19 1 0.32816300 0.57632000 0.41038600 1 S S20 1 0.17183700 0.07632000 0.41038600 1 S S21 1 0.05042000 0.07667300 0.74492100 1 S S22 1 0.55945900 0.28649600 0.86241900 1 S S23 1 0.29024600 0.38869200 0.14014800 1 S S24 1 0.52737900 0.93057200 0.82805000 1 S S25 1 0.05694300 0.67367600 0.48584600 1 S S26 1 0.94054100 0.78649600 0.86241900 1 S S27 1 0.44054100 0.71350400 0.13758100 1 S S28 1 0.55694300 0.82632400 0.51415400 1 S S29 1 0.79024600 0.11130800 0.85985200 1 S S30 1 0.55042000 0.42332700 0.25507900 1 S S31 1 0.05945900 0.21350400 0.13758100 1 S S32 1 0.80974800 0.64577600 0.35772500 1 S S33 1 0.20975400 0.88869200 0.14014800 1 S S34 1 0.67183700 0.42368000 0.58961400 1 S S35 1 0.70975400 0.61130800 0.85985200 1 S S36 1 0.82816300 0.92368000 0.58961400 1 S S37 1 0.69025200 0.14577600 0.35772500 1 S S38 1 0.02737900 0.56942800 0.17195000 1 S S39 1 0.44958000 0.57667300 0.74492100 1 S S40 1 0.47262100 0.06942800 0.17195000 1 S S41 1 0.44305700 0.17367600 0.48584600 1 S S42 1 0.94958000 0.92332700 0.25507900 1 S S43 1 0.97262100 0.43057200 0.82805000 1 " 555451,mp-555451,False,0.0,-2.5255009974999996,2002,"# generated using pymatgen data_Sr3U(Te2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.89485692 _cell_length_b 10.89485692 _cell_length_c 13.24355433 _cell_angle_alpha 86.36075584 _cell_angle_beta 86.36075584 _cell_angle_gamma 30.53204772 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3U(Te2O7)2 _chemical_formula_sum 'Sr6 U2 Te8 O28' _cell_volume 796.86826883 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.29385500 0.82752200 0.94191400 1 Sr Sr1 1 0.82752200 0.29385500 0.44191400 1 Sr Sr2 1 0.17247800 0.70614500 0.55808600 1 Sr Sr3 1 0.72145100 0.27854900 0.75000000 1 Sr Sr4 1 0.70614500 0.17247800 0.05808600 1 Sr Sr5 1 0.27854900 0.72145100 0.25000000 1 U U6 1 0.00000000 0.50000000 0.50000000 1 U U7 1 0.50000000 0.00000000 0.00000000 1 Te Te8 1 0.53813900 0.11315200 0.66351700 1 Te Te9 1 0.82561300 0.37558900 0.12733700 1 Te Te10 1 0.46186100 0.88684800 0.33648300 1 Te Te11 1 0.37558900 0.82561300 0.62733700 1 Te Te12 1 0.62441100 0.17438700 0.37266300 1 Te Te13 1 0.11315200 0.53813900 0.16351700 1 Te Te14 1 0.17438700 0.62441100 0.87266300 1 Te Te15 1 0.88684800 0.46186100 0.83648300 1 O O16 1 0.92542100 0.25995800 0.86515000 1 O O17 1 0.72311800 0.45821200 0.26497100 1 O O18 1 0.35293100 0.30425300 0.05912400 1 O O19 1 0.07457900 0.74004200 0.13485000 1 O O20 1 0.46563600 0.45405800 0.41368500 1 O O21 1 0.69574700 0.64706900 0.44087600 1 O O22 1 0.93601700 0.97721300 0.38418900 1 O O23 1 0.17132800 0.26608400 0.90425500 1 O O24 1 0.06398300 0.02278700 0.61581100 1 O O25 1 0.53436400 0.54594200 0.58631500 1 O O26 1 0.54178800 0.27688200 0.23502900 1 O O27 1 0.96184700 0.65403200 0.39630100 1 O O28 1 0.45821200 0.72311800 0.76497100 1 O O29 1 0.34596800 0.03815300 0.10369900 1 O O30 1 0.65403200 0.96184700 0.89630100 1 O O31 1 0.25995800 0.92542100 0.36515000 1 O O32 1 0.97721300 0.93601700 0.88418900 1 O O33 1 0.64706900 0.69574700 0.94087600 1 O O34 1 0.74004200 0.07457900 0.63485000 1 O O35 1 0.54594200 0.53436400 0.08631500 1 O O36 1 0.45405800 0.46563600 0.91368500 1 O O37 1 0.30425300 0.35293100 0.55912400 1 O O38 1 0.82867200 0.73391600 0.09574500 1 O O39 1 0.73391600 0.82867200 0.59574500 1 O O40 1 0.02278700 0.06398300 0.11581100 1 O O41 1 0.26608400 0.17132800 0.40425500 1 O O42 1 0.27688200 0.54178800 0.73502900 1 O O43 1 0.03815300 0.34596800 0.60369900 1 " 6474,mp-6474,False,0.0,-3.268061062333335,2002,"# generated using pymatgen data_Ba3MgNb2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86239835 _cell_length_b 5.86239835 _cell_length_c 7.19450200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000396 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3MgNb2O9 _chemical_formula_sum 'Ba3 Mg1 Nb2 O9' _cell_volume 214.13221183 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 0.33333300 0.66666700 0.66800500 1 Ba Ba2 1 0.66666700 0.33333300 0.33199500 1 Mg Mg3 1 0.00000000 0.00000000 0.50000000 1 Nb Nb4 1 0.33333300 0.66666700 0.17929900 1 Nb Nb5 1 0.66666700 0.33333300 0.82070100 1 O O6 1 0.82871000 0.17129000 0.67379300 1 O O7 1 0.82871000 0.65742000 0.67379300 1 O O8 1 0.34258000 0.17129000 0.67379300 1 O O9 1 0.65742000 0.82871000 0.32620700 1 O O10 1 0.17129000 0.34258000 0.32620700 1 O O11 1 0.17129000 0.82871000 0.32620700 1 O O12 1 0.50000000 0.00000000 0.00000000 1 O O13 1 0.00000000 0.50000000 0.00000000 1 O O14 1 0.50000000 0.50000000 0.00000000 1 " 680381,mp-680381,False,0.0,-3.206971715178412,2002,"# generated using pymatgen data_K2Na2Gd4Nb2O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.44017168 _cell_length_b 12.44017168 _cell_length_c 11.25431600 _cell_angle_alpha 64.40815056 _cell_angle_beta 64.40815056 _cell_angle_gamma 26.40386000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Na2Gd4Nb2O13 _chemical_formula_sum 'K4 Na4 Gd8 Nb4 O26' _cell_volume 694.11524478 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.19587100 0.30563000 0.63327000 1 K K1 1 0.80412900 0.69437000 0.36673000 1 K K2 1 0.69437000 0.80412900 0.86673000 1 K K3 1 0.30563000 0.19587100 0.13327000 1 Na Na4 1 0.80128400 0.88075400 0.52227300 1 Na Na5 1 0.19871600 0.11924600 0.47772700 1 Na Na6 1 0.88075400 0.80128400 0.02227300 1 Na Na7 1 0.11924600 0.19871600 0.97772700 1 Gd Gd8 1 0.39145800 0.48353400 0.44951000 1 Gd Gd9 1 0.48353400 0.39145800 0.94951000 1 Gd Gd10 1 0.09881800 0.02567700 0.32849500 1 Gd Gd11 1 0.60854200 0.51646600 0.55049000 1 Gd Gd12 1 0.51646600 0.60854200 0.05049000 1 Gd Gd13 1 0.97432300 0.90118200 0.17150500 1 Gd Gd14 1 0.02567700 0.09881800 0.82849500 1 Gd Gd15 1 0.90118200 0.97432300 0.67150500 1 Nb Nb16 1 0.61610700 0.68474000 0.71766900 1 Nb Nb17 1 0.38389300 0.31526000 0.28233100 1 Nb Nb18 1 0.68474000 0.61610700 0.21766900 1 Nb Nb19 1 0.31526000 0.38389300 0.78233100 1 O O20 1 0.24621500 0.75378500 0.25000000 1 O O21 1 0.66920100 0.80230400 0.62236600 1 O O22 1 0.75113400 0.24630900 0.47742600 1 O O23 1 0.13478600 0.59501800 0.37724900 1 O O24 1 0.40498200 0.86521400 0.12275100 1 O O25 1 0.33079900 0.19769600 0.37763400 1 O O26 1 0.75378500 0.24621500 0.75000000 1 O O27 1 0.19769600 0.33079900 0.87763400 1 O O28 1 0.82939700 0.36872000 0.16100000 1 O O29 1 0.09195900 0.64538400 0.63856000 1 O O30 1 0.75369100 0.24886600 0.02257400 1 O O31 1 0.64538400 0.09195900 0.13856000 1 O O32 1 0.36872000 0.82939700 0.66100000 1 O O33 1 0.35461600 0.90804100 0.86144000 1 O O34 1 0.86521400 0.40498200 0.62275100 1 O O35 1 0.56119900 0.17957600 0.63596300 1 O O36 1 0.24886600 0.75369100 0.52257400 1 O O37 1 0.59501800 0.13478600 0.87724900 1 O O38 1 0.63128000 0.17060300 0.33900000 1 O O39 1 0.17957600 0.56119900 0.13596300 1 O O40 1 0.17060300 0.63128000 0.83900000 1 O O41 1 0.90804100 0.35461600 0.36144000 1 O O42 1 0.80230400 0.66920100 0.12236600 1 O O43 1 0.24630900 0.75113400 0.97742600 1 O O44 1 0.43880100 0.82042400 0.36403700 1 O O45 1 0.82042400 0.43880100 0.86403700 1 " 18967,mp-18967,False,0.0,-2.4657969405,2002,"# generated using pymatgen data_Ba2CoMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80204972 _cell_length_b 5.80511546 _cell_length_c 10.05797779 _cell_angle_alpha 73.23331919 _cell_angle_beta 90.02110813 _cell_angle_gamma 119.96271517 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoMoO6 _chemical_formula_sum 'Ba4 Co2 Mo2 O12' _cell_volume 276.76606788 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.62483500 0.24951500 0.12466700 1 Ba Ba1 1 0.12496500 0.25000400 0.62504400 1 Ba Ba2 1 0.87503500 0.74999600 0.37495700 1 Ba Ba3 1 0.37516500 0.75048500 0.87533200 1 Co Co4 1 0.50000000 0.99999900 0.50000100 1 Co Co5 1 0.00000000 0.00000000 0.00000000 1 Mo Mo6 1 0.75018900 0.50026600 0.74992600 1 Mo Mo7 1 0.24981100 0.49973400 0.25007300 1 O O8 1 0.13037300 0.26099400 0.13065100 1 O O9 1 0.63082000 0.26157500 0.63065400 1 O O10 1 0.36931400 0.26127000 0.36944900 1 O O11 1 0.86918800 0.26100500 0.86950900 1 O O12 1 0.60781400 0.73865000 0.13068600 1 O O13 1 0.10796800 0.73865800 0.63056300 1 O O14 1 0.36918000 0.73842300 0.36934700 1 O O15 1 0.86962800 0.73900800 0.86934800 1 O O16 1 0.13081300 0.73899500 0.13049100 1 O O17 1 0.63068600 0.73873000 0.63055200 1 O O18 1 0.89203300 0.26134200 0.36943700 1 O O19 1 0.39218400 0.26135000 0.86931300 1 " 680387,mp-680387,False,0.4644552868560563,-3.179199513333333,2002,"# generated using pymatgen data_PrYSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.04308300 _cell_length_b 6.49550600 _cell_length_c 12.61032060 _cell_angle_alpha 65.95574507 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrYSi2O7 _chemical_formula_sum 'Pr4 Y4 Si8 O28' _cell_volume 676.45091763 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.64347300 0.50652000 0.70969500 1 Pr Pr1 1 0.35652700 0.49348000 0.29030500 1 Pr Pr2 1 0.85652700 0.50652000 0.20969500 1 Pr Pr3 1 0.14347300 0.49348000 0.79030500 1 Y Y4 1 0.63365400 0.86295100 0.36938600 1 Y Y5 1 0.36634600 0.13704900 0.63061400 1 Y Y6 1 0.86634600 0.86295100 0.86938600 1 Y Y7 1 0.13365400 0.13704900 0.13061400 1 Si Si8 1 0.90030400 0.91812500 0.56430600 1 Si Si9 1 0.82352500 0.30734200 0.97765300 1 Si Si10 1 0.59969600 0.91812500 0.06430600 1 Si Si11 1 0.17647500 0.69265800 0.02234700 1 Si Si12 1 0.32352500 0.69265800 0.52234700 1 Si Si13 1 0.67647500 0.30734200 0.47765300 1 Si Si14 1 0.09969600 0.08187500 0.43569400 1 Si Si15 1 0.40030400 0.08187500 0.93569400 1 O O16 1 0.22395200 0.23454900 0.46872500 1 O O17 1 0.24891300 0.46319100 0.12053500 1 O O18 1 0.74891300 0.53680900 0.37946500 1 O O19 1 0.92302300 0.33501500 0.08044500 1 O O20 1 0.94838600 0.77727300 0.70071400 1 O O21 1 0.25108700 0.46319100 0.62053500 1 O O22 1 0.69083000 0.14439600 0.05301000 1 O O23 1 0.93829400 0.19475700 0.91208200 1 O O24 1 0.55161400 0.77727300 0.20071400 1 O O25 1 0.19083000 0.85560400 0.44699000 1 O O26 1 0.72395200 0.76545100 0.03127500 1 O O27 1 0.30844200 0.79076500 0.74550700 1 O O28 1 0.56170600 0.19475700 0.41208200 1 O O29 1 0.27604800 0.23454900 0.96872500 1 O O30 1 0.05161400 0.22272700 0.29928600 1 O O31 1 0.43829400 0.80524300 0.58791800 1 O O32 1 0.75108700 0.53680900 0.87946500 1 O O33 1 0.42302300 0.66498500 0.41955500 1 O O34 1 0.06170600 0.80524300 0.08791800 1 O O35 1 0.69155800 0.20923500 0.25449300 1 O O36 1 0.19155800 0.79076500 0.24550700 1 O O37 1 0.30917000 0.85560400 0.94699000 1 O O38 1 0.77604800 0.76545100 0.53127500 1 O O39 1 0.44838600 0.22272700 0.79928600 1 O O40 1 0.80917000 0.14439600 0.55301000 1 O O41 1 0.57697700 0.33501500 0.58044500 1 O O42 1 0.07697700 0.66498500 0.91955500 1 O O43 1 0.80844200 0.20923500 0.75449300 1 " 542070,mp-542070,False,0.0,-1.1234199367145605,2002,"# generated using pymatgen data_Mn(NO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82310500 _cell_length_b 7.82310500 _cell_length_c 7.82310500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(NO3)2 _chemical_formula_sum 'Mn4 N8 O24' _cell_volume 478.78162881 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.00000000 1 Mn Mn1 1 0.00000000 0.50000000 0.50000000 1 Mn Mn2 1 0.50000000 0.00000000 0.50000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.33103200 0.16896800 0.83103200 1 N N5 1 0.83103200 0.33103200 0.16896800 1 N N6 1 0.16896800 0.83103200 0.33103200 1 N N7 1 0.66896800 0.66896800 0.66896800 1 N N8 1 0.66896800 0.83103200 0.16896800 1 N N9 1 0.16896800 0.66896800 0.83103200 1 N N10 1 0.83103200 0.16896800 0.66896800 1 N N11 1 0.33103200 0.33103200 0.33103200 1 O O12 1 0.44827900 0.28006600 0.82483000 1 O O13 1 0.82483000 0.44827900 0.28006600 1 O O14 1 0.28006600 0.82483000 0.44827900 1 O O15 1 0.21993400 0.17517000 0.94827900 1 O O16 1 0.32483000 0.05172100 0.71993400 1 O O17 1 0.71993400 0.32483000 0.05172100 1 O O18 1 0.67517000 0.55172100 0.78006600 1 O O19 1 0.17517000 0.94827900 0.21993400 1 O O20 1 0.78006600 0.67517000 0.55172100 1 O O21 1 0.94827900 0.21993400 0.17517000 1 O O22 1 0.55172100 0.78006600 0.67517000 1 O O23 1 0.05172100 0.71993400 0.32483000 1 O O24 1 0.55172100 0.71993400 0.17517000 1 O O25 1 0.17517000 0.55172100 0.71993400 1 O O26 1 0.71993400 0.17517000 0.55172100 1 O O27 1 0.78006600 0.82483000 0.05172100 1 O O28 1 0.67517000 0.94827900 0.28006600 1 O O29 1 0.28006600 0.67517000 0.94827900 1 O O30 1 0.32483000 0.44827900 0.21993400 1 O O31 1 0.82483000 0.05172100 0.78006600 1 O O32 1 0.21993400 0.32483000 0.44827900 1 O O33 1 0.05172100 0.78006600 0.82483000 1 O O34 1 0.44827900 0.21993400 0.32483000 1 O O35 1 0.94827900 0.28006600 0.67517000 1 " 20540,mp-20540,False,0.0,-0.9790604599999995,2002,"# generated using pymatgen data_YbSbPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66510100 _cell_length_b 7.32656600 _cell_length_c 7.96034400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbSbPd _chemical_formula_sum 'Yb4 Sb4 Pd4' _cell_volume 272.07795381 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.49196800 0.20587800 1 Yb Yb1 1 0.75000000 0.50803200 0.79412200 1 Yb Yb2 1 0.25000000 0.99196800 0.29412200 1 Yb Yb3 1 0.75000000 0.00803200 0.70587800 1 Sb Sb4 1 0.25000000 0.30051900 0.59188900 1 Sb Sb5 1 0.75000000 0.19948100 0.09188900 1 Sb Sb6 1 0.25000000 0.80051900 0.90811100 1 Sb Sb7 1 0.75000000 0.69948100 0.40811100 1 Pd Pd8 1 0.75000000 0.30974100 0.41921700 1 Pd Pd9 1 0.25000000 0.19025900 0.91921700 1 Pd Pd10 1 0.75000000 0.80974100 0.08078300 1 Pd Pd11 1 0.25000000 0.69025900 0.58078300 1 " 6708,mp-6708,False,0.0,-1.085460263363095,2002,"# generated using pymatgen data_RbNb2PS10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.08100000 _cell_length_b 7.56875200 _cell_length_c 13.12400233 _cell_angle_alpha 70.19794563 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNb2PS10 _chemical_formula_sum 'Rb2 Nb4 P2 S20' _cell_volume 755.23944830 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.99330800 0.40052900 0.45839300 1 Rb Rb1 1 0.00669200 0.40052900 0.95839300 1 Nb Nb2 1 0.44331500 0.86867400 0.68449400 1 Nb Nb3 1 0.55668500 0.86867400 0.18449400 1 Nb Nb4 1 0.55744000 0.87133000 0.47322900 1 Nb Nb5 1 0.44256000 0.87133000 0.97322900 1 P P6 1 0.11970800 0.00855000 0.79978300 1 P P7 1 0.88029200 0.00855000 0.29978300 1 S S8 1 0.05974000 0.19862700 0.25717500 1 S S9 1 0.94026000 0.19862700 0.75717500 1 S S10 1 0.87817200 0.85422100 0.46367700 1 S S11 1 0.12182800 0.85422100 0.96367700 1 S S12 1 0.61922500 0.62051500 0.10468600 1 S S13 1 0.38077500 0.62051500 0.60468600 1 S S14 1 0.37885800 0.61896700 0.14904500 1 S S15 1 0.62114200 0.61896700 0.64904500 1 S S16 1 0.62110200 0.12120900 0.00202500 1 S S17 1 0.37889800 0.12120900 0.50202500 1 S S18 1 0.38502700 0.12514300 0.05724700 1 S S19 1 0.61497300 0.12514300 0.55724700 1 S S20 1 0.65379600 0.80865500 0.84113100 1 S S21 1 0.34620400 0.80865500 0.34113100 1 S S22 1 0.45693800 0.62616700 0.87636400 1 S S23 1 0.54306200 0.62616700 0.37636400 1 S S24 1 0.12584100 0.83581600 0.70743600 1 S S25 1 0.87415900 0.83581600 0.20743600 1 S S26 1 0.36253400 0.11573700 0.78011600 1 S S27 1 0.63746600 0.11573700 0.28011600 1 " 567820,mp-567820,False,0.0,-0.4695597996944443,2002,"# generated using pymatgen data_K6NbTlAs4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87855700 _cell_length_b 10.55825800 _cell_length_c 19.01032100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6NbTlAs4 _chemical_formula_sum 'K24 Nb4 Tl4 As16' _cell_volume 1581.35145239 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.67891900 0.75000000 0.15237200 1 K K1 1 0.49372200 0.95409400 0.75684600 1 K K2 1 0.17891900 0.25000000 0.34762800 1 K K3 1 0.55584200 0.75000000 0.50282100 1 K K4 1 0.82108100 0.75000000 0.65237200 1 K K5 1 0.99372200 0.45409400 0.74315400 1 K K6 1 0.71948400 0.01892800 0.92129900 1 K K7 1 0.99372200 0.04590600 0.74315400 1 K K8 1 0.32108100 0.25000000 0.84762800 1 K K9 1 0.50627800 0.04590600 0.24315400 1 K K10 1 0.00627800 0.95409400 0.25684600 1 K K11 1 0.00627800 0.54590600 0.25684600 1 K K12 1 0.28051600 0.98107200 0.07870100 1 K K13 1 0.50627800 0.45409400 0.24315400 1 K K14 1 0.05584200 0.25000000 0.99717900 1 K K15 1 0.78051600 0.48107200 0.42129900 1 K K16 1 0.78051600 0.01892800 0.42129900 1 K K17 1 0.44415800 0.25000000 0.49717900 1 K K18 1 0.28051600 0.51892800 0.07870100 1 K K19 1 0.21948400 0.98107200 0.57870100 1 K K20 1 0.21948400 0.51892800 0.57870100 1 K K21 1 0.94415800 0.75000000 0.00282100 1 K K22 1 0.71948400 0.48107200 0.92129900 1 K K23 1 0.49372200 0.54590600 0.75684600 1 Nb Nb24 1 0.10502800 0.75000000 0.83036100 1 Nb Nb25 1 0.39497200 0.75000000 0.33036100 1 Nb Nb26 1 0.60502800 0.25000000 0.66963900 1 Nb Nb27 1 0.89497200 0.25000000 0.16963900 1 Tl Tl28 1 0.05981200 0.75000000 0.44889700 1 Tl Tl29 1 0.94018800 0.25000000 0.55110300 1 Tl Tl30 1 0.55981200 0.25000000 0.05110300 1 Tl Tl31 1 0.44018800 0.75000000 0.94889700 1 As As32 1 0.71243200 0.44418100 0.60217900 1 As As33 1 0.78756800 0.44418100 0.10217900 1 As As34 1 0.71243200 0.05581900 0.60217900 1 As As35 1 0.78932900 0.75000000 0.83027800 1 As As36 1 0.29467100 0.75000000 0.20509900 1 As As37 1 0.70532900 0.25000000 0.79490100 1 As As38 1 0.21243200 0.94418100 0.89782100 1 As As39 1 0.21243200 0.55581900 0.89782100 1 As As40 1 0.28756800 0.94418100 0.39782100 1 As As41 1 0.71067100 0.75000000 0.33027800 1 As As42 1 0.79467100 0.25000000 0.29490100 1 As As43 1 0.28756800 0.55581900 0.39782100 1 As As44 1 0.28932900 0.25000000 0.66972200 1 As As45 1 0.20532900 0.75000000 0.70509900 1 As As46 1 0.21067100 0.25000000 0.16972200 1 As As47 1 0.78756800 0.05581900 0.10217900 1 " 555435,mp-555435,False,0.26006387424999833,-0.028444841750000192,2002,"# generated using pymatgen data_S4IN3Cl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.25542600 _cell_length_b 6.46279800 _cell_length_c 18.21867388 _cell_angle_alpha 87.04103254 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural S4IN3Cl2 _chemical_formula_sum 'S16 I4 N12 Cl8' _cell_volume 1088.31433892 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy S S0 1 0.25647200 0.78287400 0.23978400 1 S S1 1 0.39688400 0.99156800 0.10557000 1 S S2 1 0.15697500 0.53462300 0.18621500 1 S S3 1 0.74352800 0.21712600 0.76021600 1 S S4 1 0.60311600 0.00843200 0.89443000 1 S S5 1 0.75647200 0.21712600 0.26021600 1 S S6 1 0.75699700 0.34992900 0.46869900 1 S S7 1 0.89688400 0.00843200 0.39443000 1 S S8 1 0.24300300 0.65007100 0.53130100 1 S S9 1 0.65697500 0.46537700 0.31378500 1 S S10 1 0.10311600 0.99156800 0.60557000 1 S S11 1 0.34302500 0.53462300 0.68621500 1 S S12 1 0.74300300 0.34992900 0.96869900 1 S S13 1 0.24352800 0.78287400 0.73978400 1 S S14 1 0.84302500 0.46537700 0.81378500 1 S S15 1 0.25699700 0.65007100 0.03130100 1 I I16 1 0.70985300 0.77628600 0.62779500 1 I I17 1 0.29014700 0.22371400 0.37220500 1 I I18 1 0.20985300 0.22371400 0.87220500 1 I I19 1 0.79014700 0.77628600 0.12779500 1 N N20 1 0.85067900 0.14774100 0.45946200 1 N N21 1 0.31003500 0.54398500 0.60165300 1 N N22 1 0.81003500 0.45601500 0.89834700 1 N N23 1 0.35067900 0.85225900 0.04053800 1 N N24 1 0.34285800 0.92872300 0.18404400 1 N N25 1 0.68996500 0.45601500 0.39834700 1 N N26 1 0.84285800 0.07127700 0.31595600 1 N N27 1 0.14932100 0.85225900 0.54053800 1 N N28 1 0.18996500 0.54398500 0.10165300 1 N N29 1 0.64932100 0.14774100 0.95946200 1 N N30 1 0.65714200 0.07127700 0.81595600 1 N N31 1 0.15714200 0.92872300 0.68404400 1 Cl Cl32 1 0.08884000 0.51019600 0.34720800 1 Cl Cl33 1 0.91116000 0.48980400 0.65279200 1 Cl Cl34 1 0.58884000 0.48980400 0.15279200 1 Cl Cl35 1 0.41116000 0.51019600 0.84720800 1 Cl Cl36 1 0.48178200 0.95300800 0.39232200 1 Cl Cl37 1 0.51821800 0.04699200 0.60767800 1 Cl Cl38 1 0.01821800 0.95300800 0.89232200 1 Cl Cl39 1 0.98178200 0.04699200 0.10767800 1 " 555929,mp-555929,False,0.0,-2.649397158126437,2002,"# generated using pymatgen data_Sr2MnMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.73340442 _cell_length_b 8.09845473 _cell_length_c 5.76262900 _cell_angle_alpha 90.00027348 _cell_angle_beta 90.00067756 _cell_angle_gamma 90.13361431 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnMoO6 _chemical_formula_sum 'Sr4 Mn2 Mo2 O12' _cell_volume 267.56802645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.49438700 0.24954100 0.53111400 1 Sr Sr1 1 0.00561200 0.25045900 0.03111400 1 Sr Sr2 1 0.99438800 0.74954100 0.96888600 1 Sr Sr3 1 0.50561300 0.75045900 0.46888700 1 Mn Mn4 1 0.99999500 0.50000000 0.49999600 1 Mn Mn5 1 0.50000300 0.99999500 0.99999800 1 Mo Mo6 1 0.00000000 0.00000000 0.50000000 1 Mo Mo7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.76849800 0.53476000 0.20368600 1 O O9 1 0.23150200 0.46524100 0.79631500 1 O O10 1 0.26843600 0.03477800 0.29640600 1 O O11 1 0.73156400 0.96522300 0.70359500 1 O O12 1 0.56834800 0.26402300 0.98465200 1 O O13 1 0.93165900 0.23612700 0.48465000 1 O O14 1 0.06834200 0.76387400 0.51535100 1 O O15 1 0.43165300 0.73597800 0.01534800 1 O O16 1 0.29919200 0.46291900 0.27022900 1 O O17 1 0.79927400 0.96290300 0.22983900 1 O O18 1 0.20072600 0.03709800 0.77016100 1 O O19 1 0.70080800 0.53708200 0.72977100 1 " 680463,mp-680463,False,0.0,-0.15772634538461552,2002,"# generated using pymatgen data_Rb4Pb9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.70880200 _cell_length_b 10.20297500 _cell_length_c 16.64658090 _cell_angle_alpha 76.76112355 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Pb9 _chemical_formula_sum 'Rb16 Pb36' _cell_volume 2266.48737754 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.88316300 0.20576200 1 Rb Rb1 1 0.92360900 0.38253100 0.78700100 1 Rb Rb2 1 0.07639100 0.61746900 0.21299900 1 Rb Rb3 1 0.49687000 0.05034800 0.62972800 1 Rb Rb4 1 0.99687000 0.94965200 0.37027200 1 Rb Rb5 1 0.00313000 0.05034800 0.62972800 1 Rb Rb6 1 0.57639100 0.38253100 0.78700100 1 Rb Rb7 1 0.25000000 0.25898100 0.43264300 1 Rb Rb8 1 0.40152600 0.67455600 0.90911300 1 Rb Rb9 1 0.75000000 0.74101900 0.56735700 1 Rb Rb10 1 0.42360900 0.61746900 0.21299900 1 Rb Rb11 1 0.09847400 0.67455600 0.90911300 1 Rb Rb12 1 0.59847400 0.32544400 0.09088700 1 Rb Rb13 1 0.50313000 0.94965200 0.37027200 1 Rb Rb14 1 0.25000000 0.11683700 0.79423800 1 Rb Rb15 1 0.90152600 0.32544400 0.09088700 1 Pb Pb16 1 0.13487300 0.22685600 0.21477700 1 Pb Pb17 1 0.75000000 0.49476700 0.24724700 1 Pb Pb18 1 0.13467600 0.23964900 0.97712200 1 Pb Pb19 1 0.25000000 0.42822100 0.07409100 1 Pb Pb20 1 0.86532400 0.76035100 0.02287800 1 Pb Pb21 1 0.75000000 0.05877200 0.75839500 1 Pb Pb22 1 0.93955900 0.99847500 0.87801400 1 Pb Pb23 1 0.75000000 0.18026600 0.30940600 1 Pb Pb24 1 0.36798800 0.61063300 0.45358100 1 Pb Pb25 1 0.93214900 0.31306800 0.37654700 1 Pb Pb26 1 0.36532400 0.23964900 0.97712200 1 Pb Pb27 1 0.75000000 0.57177900 0.92590900 1 Pb Pb28 1 0.43955900 0.00152500 0.12198600 1 Pb Pb29 1 0.86798800 0.38936700 0.54641900 1 Pb Pb30 1 0.86512700 0.77314400 0.78522300 1 Pb Pb31 1 0.06044100 0.00152500 0.12198600 1 Pb Pb32 1 0.63467600 0.76035100 0.02287800 1 Pb Pb33 1 0.56044100 0.99847500 0.87801400 1 Pb Pb34 1 0.36932500 0.39022900 0.61965100 1 Pb Pb35 1 0.25000000 0.94122800 0.24160500 1 Pb Pb36 1 0.36512700 0.22685600 0.21477700 1 Pb Pb37 1 0.86932500 0.60977100 0.38034900 1 Pb Pb38 1 0.13201200 0.61063300 0.45358100 1 Pb Pb39 1 0.06785100 0.68693200 0.62345300 1 Pb Pb40 1 0.63201200 0.38936700 0.54641900 1 Pb Pb41 1 0.75000000 0.05598600 0.96894800 1 Pb Pb42 1 0.25000000 0.81973400 0.69059400 1 Pb Pb43 1 0.25000000 0.50523300 0.75275300 1 Pb Pb44 1 0.25000000 0.85525400 0.49785800 1 Pb Pb45 1 0.75000000 0.14474600 0.50214200 1 Pb Pb46 1 0.13067500 0.39022900 0.61965100 1 Pb Pb47 1 0.63487300 0.77314400 0.78522300 1 Pb Pb48 1 0.63067500 0.60977100 0.38034900 1 Pb Pb49 1 0.43214900 0.68693200 0.62345300 1 Pb Pb50 1 0.25000000 0.94401400 0.03105200 1 Pb Pb51 1 0.56785100 0.31306800 0.37654700 1 " 556411,mp-556411,False,0.18298269788460875,-1.9493237992307695,2002,"# generated using pymatgen data_CaBi2(CO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.46763601 _cell_length_b 11.46763601 _cell_length_c 11.46763601 _cell_angle_alpha 163.04630864 _cell_angle_beta 156.88122850 _cell_angle_gamma 28.80868340 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBi2(CO4)2 _chemical_formula_sum 'Ca1 Bi2 C2 O8' _cell_volume 172.58308271 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Bi Bi1 1 0.30920700 0.30920700 0.00000000 1 Bi Bi2 1 0.69079300 0.69079300 0.00000000 1 C C3 1 0.90853000 0.90853000 0.00000000 1 C C4 1 0.09147000 0.09147000 0.00000000 1 O O5 1 0.75379000 0.25379000 0.50000000 1 O O6 1 0.18002700 0.93621000 0.24381700 1 O O7 1 0.15110100 0.15110100 0.00000000 1 O O8 1 0.30760800 0.06379000 0.24381700 1 O O9 1 0.69239200 0.93621000 0.75618300 1 O O10 1 0.81997300 0.06379000 0.75618300 1 O O11 1 0.24621000 0.74621000 0.50000000 1 O O12 1 0.84889900 0.84889900 0.00000000 1 " 1205181,mp-1205181,False,0.009287027784125712,-1.5765959175757573,2002,"# generated using pymatgen data_InP2H9(NO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.15875871 _cell_length_b 10.05739874 _cell_length_c 6.74795693 _cell_angle_alpha 71.31434988 _cell_angle_beta 69.69173297 _cell_angle_gamma 38.99391715 _symmetry_Int_Tables_number 1 _chemical_formula_structural InP2H9(NO4)2 _chemical_formula_sum 'In2 P4 H18 N4 O16' _cell_volume 405.35687104 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.39811700 0.10188300 0.39811700 1 In In1 1 0.14811700 0.85188300 0.14811700 1 P P2 1 0.95913800 0.63681400 0.28833500 1 P P3 1 0.28833500 0.11571300 0.95913800 1 P P4 1 0.61318600 0.29086200 0.13428700 1 P P5 1 0.13428700 0.96166500 0.61318600 1 H H6 1 0.02521800 0.47478200 0.02521800 1 H H7 1 0.77521800 0.22478200 0.77521800 1 H H8 1 0.62494000 0.01034900 0.74539300 1 H H9 1 0.74539300 0.61931800 0.62494000 1 H H10 1 0.23965100 0.62506000 0.63068200 1 H H11 1 0.63068200 0.50460700 0.23965100 1 H H12 1 0.85842900 0.82110800 0.84001900 1 H H13 1 0.84001900 0.48044400 0.85842900 1 H H14 1 0.42889200 0.39157100 0.76955600 1 H H15 1 0.76955600 0.40998100 0.42889200 1 H H16 1 0.79134500 0.02598400 0.67423800 1 H H17 1 0.67423800 0.50843200 0.79134500 1 H H18 1 0.22401600 0.45865500 0.74156800 1 H H19 1 0.74156800 0.57576200 0.22401600 1 H H20 1 0.85419700 0.84888200 0.57370000 1 H H21 1 0.57370000 0.72322100 0.85419700 1 H H22 1 0.40111800 0.39580300 0.52677900 1 H H23 1 0.52677900 0.67630000 0.40111800 1 N N24 1 0.78297200 0.92561000 0.70893700 1 N N25 1 0.70893700 0.58248100 0.78297200 1 N N26 1 0.32439000 0.46702800 0.66751900 1 N N27 1 0.66751900 0.54106300 0.32439000 1 O O28 1 0.08322000 0.41955500 0.41661200 1 O O29 1 0.41661200 0.08061400 0.08322000 1 O O30 1 0.83044500 0.16678000 0.16938600 1 O O31 1 0.16938600 0.83338800 0.83044500 1 O O32 1 0.72338600 0.78077700 0.39563900 1 O O33 1 0.39563900 0.10019800 0.72338600 1 O O34 1 0.46922300 0.52661400 0.14980200 1 O O35 1 0.14980200 0.85436100 0.46922300 1 O O36 1 0.02343000 0.73030000 0.30068500 1 O O37 1 0.30068500 0.94558600 0.02343000 1 O O38 1 0.51970000 0.22657000 0.30441400 1 O O39 1 0.30441400 0.94931500 0.51970000 1 O O40 1 0.98649600 0.61701900 0.05130400 1 O O41 1 0.05130400 0.34518000 0.98649600 1 O O42 1 0.63298100 0.26350400 0.90482000 1 O O43 1 0.90482000 0.19869600 0.63298100 1 " 542120,mp-542120,False,0.0,-2.392586399285714,2002,"# generated using pymatgen data_Ba2FeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23489985 _cell_length_b 7.75042000 _cell_length_c 10.34116828 _cell_angle_alpha 90.00020874 _cell_angle_beta 94.28428222 _cell_angle_gamma 90.00000003 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2FeO4 _chemical_formula_sum 'Ba8 Fe4 O16' _cell_volume 498.32085411 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75627100 0.84526900 0.07507900 1 Ba Ba1 1 0.74372900 0.34526800 0.42492200 1 Ba Ba2 1 0.24372700 0.15473700 0.92492200 1 Ba Ba3 1 0.25627200 0.65473700 0.57507800 1 Ba Ba4 1 0.22021100 0.50587400 0.19739700 1 Ba Ba5 1 0.27979000 0.00587300 0.30260500 1 Ba Ba6 1 0.77978700 0.49412200 0.80260600 1 Ba Ba7 1 0.72021300 0.99412300 0.69739200 1 Fe Fe8 1 0.25744000 0.72119500 0.91680900 1 Fe Fe9 1 0.24256300 0.22119500 0.58319000 1 Fe Fe10 1 0.74254300 0.27881200 0.08319300 1 Fe Fe11 1 0.75745500 0.77881700 0.41680700 1 O O12 1 0.70479100 0.00703700 0.40426100 1 O O13 1 0.79520900 0.50703700 0.09573900 1 O O14 1 0.29521200 0.99294300 0.59574200 1 O O15 1 0.20478700 0.49294200 0.90425800 1 O O16 1 0.49696600 0.24437500 0.16297500 1 O O17 1 0.00303400 0.74437500 0.33702600 1 O O18 1 0.50304800 0.75562500 0.83701800 1 O O19 1 0.99695200 0.25562400 0.66298000 1 O O20 1 0.00138800 0.18300400 0.13226000 1 O O21 1 0.49861200 0.68300400 0.36774200 1 O O22 1 0.99859500 0.81700100 0.86773500 1 O O23 1 0.50140600 0.31700100 0.63226400 1 O O24 1 0.68246100 0.16855600 0.92745900 1 O O25 1 0.81753900 0.66855500 0.57254000 1 O O26 1 0.31754200 0.83145000 0.07254800 1 O O27 1 0.18245700 0.33145100 0.42745300 1 " 542122,mp-542122,False,0.0,-2.2988576112222234,2002,"# generated using pymatgen data_Ba3LiRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86772396 _cell_length_b 5.86772396 _cell_length_c 14.39386500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999955 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LiRu2O9 _chemical_formula_sum 'Ba6 Li2 Ru4 O18' _cell_volume 429.18783958 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.58990900 1 Ba Ba1 1 0.66666700 0.33333300 0.08990900 1 Ba Ba2 1 0.66666700 0.33333300 0.41009100 1 Ba Ba3 1 0.33333300 0.66666700 0.91009100 1 Ba Ba4 1 0.00000000 0.00000000 0.25000000 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Li Li6 1 0.00000000 0.00000000 0.00000000 1 Li Li7 1 0.00000000 0.00000000 0.50000000 1 Ru Ru8 1 0.33333300 0.66666700 0.34773800 1 Ru Ru9 1 0.66666700 0.33333300 0.84773800 1 Ru Ru10 1 0.66666700 0.33333300 0.65226200 1 Ru Ru11 1 0.33333300 0.66666700 0.15226200 1 O O12 1 0.48339200 0.96678500 0.25000000 1 O O13 1 0.51660800 0.48339200 0.75000000 1 O O14 1 0.96678500 0.48339200 0.75000000 1 O O15 1 0.03321500 0.51660800 0.25000000 1 O O16 1 0.48339200 0.51660800 0.25000000 1 O O17 1 0.51660800 0.03321500 0.75000000 1 O O18 1 0.17395700 0.34791400 0.41442200 1 O O19 1 0.82604300 0.17395700 0.91442200 1 O O20 1 0.34791400 0.17395700 0.91442200 1 O O21 1 0.65208600 0.82604300 0.41442200 1 O O22 1 0.17395700 0.82604300 0.41442200 1 O O23 1 0.82604300 0.65208600 0.58557800 1 O O24 1 0.82604300 0.17395700 0.58557800 1 O O25 1 0.82604300 0.65208600 0.91442200 1 O O26 1 0.34791400 0.17395700 0.58557800 1 O O27 1 0.65208600 0.82604300 0.08557800 1 O O28 1 0.17395700 0.34791400 0.08557800 1 O O29 1 0.17395700 0.82604300 0.08557800 1 " 18995,mp-18995,False,0.003290486000000037,-2.497822928,2002,"# generated using pymatgen data_Ba2FeMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80771513 _cell_length_b 5.79914388 _cell_length_c 5.72858470 _cell_angle_alpha 119.84881250 _cell_angle_beta 90.13950357 _cell_angle_gamma 59.87784115 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2FeMoO6 _chemical_formula_sum 'Ba2 Fe1 Mo1 O6' _cell_volume 136.65139582 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.74981900 0.50036000 0.75025600 1 Ba Ba1 1 0.25018100 0.49964000 0.24974400 1 Fe Fe2 1 0.99999900 0.00000200 0.00000100 1 Mo Mo3 1 0.50000000 0.00000100 0.50000000 1 O O4 1 0.25081100 0.49835000 0.74886400 1 O O5 1 0.74919000 0.50164900 0.25113600 1 O O6 1 0.74626600 0.99965300 0.74291900 1 O O7 1 0.74662600 0.00031300 0.25636800 1 O O8 1 0.25373400 0.00034600 0.25708100 1 O O9 1 0.25337400 0.99968700 0.74363200 1 " 680308,mp-680308,False,0.0990469677000485,-0.7188283369886357,2002,"# generated using pymatgen data_Re(Se2Cl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.81721600 _cell_length_b 10.84082000 _cell_length_c 11.25220700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re(Se2Cl3)2 _chemical_formula_sum 'Re4 Se16 Cl24' _cell_volume 1319.51808937 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.00000000 0.00000000 0.00000000 1 Re Re1 1 0.50000000 0.00000000 0.50000000 1 Re Re2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.00000000 0.50000000 0.50000000 1 Se Se4 1 0.60811200 0.47791200 0.60204600 1 Se Se5 1 0.39188800 0.52208800 0.39795400 1 Se Se6 1 0.08840700 0.57259300 0.90043200 1 Se Se7 1 0.39188800 0.02208800 0.10204600 1 Se Se8 1 0.89188800 0.97791200 0.60204600 1 Se Se9 1 0.91159300 0.92740700 0.40043200 1 Se Se10 1 0.60811200 0.97791200 0.89795400 1 Se Se11 1 0.91159300 0.42740700 0.09956800 1 Se Se12 1 0.41159300 0.57259300 0.59956800 1 Se Se13 1 0.10811200 0.52208800 0.10204600 1 Se Se14 1 0.08840700 0.07259300 0.59956800 1 Se Se15 1 0.89188800 0.47791200 0.89795400 1 Se Se16 1 0.58840700 0.42740700 0.40043200 1 Se Se17 1 0.41159300 0.07259300 0.90043200 1 Se Se18 1 0.58840700 0.92740700 0.09956800 1 Se Se19 1 0.10811200 0.02208800 0.39795400 1 Cl Cl20 1 0.34523700 0.15343400 0.47361000 1 Cl Cl21 1 0.91417100 0.61668000 0.65791400 1 Cl Cl22 1 0.84523700 0.84656600 0.97361000 1 Cl Cl23 1 0.58582900 0.11668000 0.65791400 1 Cl Cl24 1 0.37302000 0.89725200 0.63556900 1 Cl Cl25 1 0.41417100 0.38332000 0.15791400 1 Cl Cl26 1 0.87302000 0.10274800 0.13556900 1 Cl Cl27 1 0.84523700 0.34656600 0.52639000 1 Cl Cl28 1 0.12698000 0.39725200 0.63556900 1 Cl Cl29 1 0.58582900 0.61668000 0.84208600 1 Cl Cl30 1 0.62698000 0.60274800 0.13556900 1 Cl Cl31 1 0.12698000 0.89725200 0.86443100 1 Cl Cl32 1 0.62698000 0.10274800 0.36443100 1 Cl Cl33 1 0.87302000 0.60274800 0.36443100 1 Cl Cl34 1 0.08582900 0.38332000 0.34208600 1 Cl Cl35 1 0.65476300 0.84656600 0.52639000 1 Cl Cl36 1 0.41417100 0.88332000 0.34208600 1 Cl Cl37 1 0.34523700 0.65343400 0.02639000 1 Cl Cl38 1 0.08582900 0.88332000 0.15791400 1 Cl Cl39 1 0.15476300 0.15343400 0.02639000 1 Cl Cl40 1 0.91417100 0.11668000 0.84208600 1 Cl Cl41 1 0.65476300 0.34656600 0.97361000 1 Cl Cl42 1 0.37302000 0.39725200 0.86443100 1 Cl Cl43 1 0.15476300 0.65343400 0.47361000 1 " 542140,mp-542140,False,0.0,-0.798927580536152,2002,"# generated using pymatgen data_Ta2Tl4Se11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28481000 _cell_length_b 9.40097004 _cell_length_c 14.12693391 _cell_angle_alpha 107.16029367 _cell_angle_beta 89.21686068 _cell_angle_gamma 94.31027556 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta2Tl4Se11 _chemical_formula_sum 'Ta4 Tl8 Se22' _cell_volume 1048.28349252 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.66407800 0.11168000 0.81175400 1 Ta Ta1 1 0.33592200 0.88832000 0.18824600 1 Ta Ta2 1 0.87510900 0.36485700 0.69604000 1 Ta Ta3 1 0.12489100 0.63514300 0.30396000 1 Tl Tl4 1 0.95302900 0.76307700 0.01873700 1 Tl Tl5 1 0.04697100 0.23692300 0.98126300 1 Tl Tl6 1 0.78980200 0.97643900 0.42592900 1 Tl Tl7 1 0.21019800 0.02356100 0.57407100 1 Tl Tl8 1 0.49427800 0.27101300 0.10990000 1 Tl Tl9 1 0.50572200 0.72898700 0.89010000 1 Tl Tl10 1 0.76674000 0.41665300 0.41910800 1 Tl Tl11 1 0.23326000 0.58334700 0.58089200 1 Se Se12 1 0.72741400 0.03820900 0.95885200 1 Se Se13 1 0.27258600 0.96179100 0.04114800 1 Se Se14 1 0.53835200 0.68888100 0.11816600 1 Se Se15 1 0.46164800 0.31111900 0.88183400 1 Se Se16 1 0.74105700 0.40203800 0.88776100 1 Se Se17 1 0.25894300 0.59796200 0.11223900 1 Se Se18 1 0.96608200 0.13250900 0.75042700 1 Se Se19 1 0.03391800 0.86749100 0.24957300 1 Se Se20 1 0.59512900 0.07294700 0.24757600 1 Se Se21 1 0.40487100 0.92705300 0.75242400 1 Se Se22 1 0.65476500 0.86489200 0.66842200 1 Se Se23 1 0.34523500 0.13510800 0.33157800 1 Se Se24 1 0.60417900 0.44110400 0.64745100 1 Se Se25 1 0.39582100 0.55889600 0.35254900 1 Se Se26 1 0.88948700 0.49865800 0.18474900 1 Se Se27 1 0.11051300 0.50134200 0.81525100 1 Se Se28 1 0.94686200 0.65188200 0.74978700 1 Se Se29 1 0.05313800 0.34811800 0.25021300 1 Se Se30 1 0.61282100 0.17866600 0.62976900 1 Se Se31 1 0.38717900 0.82133400 0.37023100 1 Se Se32 1 0.98416100 0.71168800 0.46442200 1 Se Se33 1 0.01583900 0.28831200 0.53557800 1 " 542139,mp-542139,False,0.0,-2.595818848844189,2002,"# generated using pymatgen data_Mn(PO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48095123 _cell_length_b 7.48095123 _cell_length_c 10.32427399 _cell_angle_alpha 66.45614948 _cell_angle_beta 66.45614948 _cell_angle_gamma 70.04078237 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(PO3)2 _chemical_formula_sum 'Mn4 P8 O24' _cell_volume 474.10472434 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.50000000 1 Mn Mn1 1 0.50000000 0.00000000 0.00000000 1 Mn Mn2 1 0.54250000 0.45750000 0.75000000 1 Mn Mn3 1 0.45750000 0.54250000 0.25000000 1 P P4 1 0.80123200 0.81311100 0.69365100 1 P P5 1 0.18688900 0.19876800 0.80634900 1 P P6 1 0.19876800 0.18688900 0.30634900 1 P P7 1 0.81311100 0.80123200 0.19365100 1 P P8 1 0.75823500 0.22455600 0.47708000 1 P P9 1 0.77544400 0.24176500 0.02292000 1 P P10 1 0.24176500 0.77544400 0.52292000 1 P P11 1 0.22455600 0.75823500 0.97708000 1 O O12 1 0.03515200 0.80170100 0.65568100 1 O O13 1 0.19829900 0.96484800 0.84431900 1 O O14 1 0.96484800 0.19829900 0.34431900 1 O O15 1 0.80170100 0.03515200 0.15568100 1 O O16 1 0.73485300 0.99660300 0.56005200 1 O O17 1 0.00339700 0.26514700 0.93994800 1 O O18 1 0.26514700 0.00339700 0.43994800 1 O O19 1 0.99660300 0.73485300 0.06005200 1 O O20 1 0.69546100 0.85188100 0.83863900 1 O O21 1 0.14811900 0.30453900 0.66136100 1 O O22 1 0.30453900 0.14811900 0.16136100 1 O O23 1 0.85188100 0.69546100 0.33863900 1 O O24 1 0.78063200 0.62945400 0.67610300 1 O O25 1 0.37054600 0.21936800 0.82389700 1 O O26 1 0.21936800 0.37054600 0.32389700 1 O O27 1 0.62945400 0.78063200 0.17610300 1 O O28 1 0.78682600 0.30507200 0.57991500 1 O O29 1 0.69492800 0.21317400 0.92008500 1 O O30 1 0.21317400 0.69492800 0.42008500 1 O O31 1 0.30507200 0.78682600 0.07991500 1 O O32 1 0.40700200 0.66767400 0.58882400 1 O O33 1 0.33232600 0.59299800 0.91117600 1 O O34 1 0.59299800 0.33232600 0.41117600 1 O O35 1 0.66767400 0.40700200 0.08882400 1 " 1197012,mp-1197012,False,0.055331143568378316,-2.043406519294872,2002,"# generated using pymatgen data_AsPHCl3OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65786500 _cell_length_b 8.81983300 _cell_length_c 13.13737800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPHCl3OF6 _chemical_formula_sum 'As4 P4 H4 Cl12 O4 F24' _cell_volume 1003.18231561 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.80217300 0.75000000 0.44034000 1 As As1 1 0.69782700 0.75000000 0.94034000 1 As As2 1 0.19782700 0.25000000 0.55966000 1 As As3 1 0.30217300 0.25000000 0.05966000 1 P P4 1 0.27477300 0.75000000 0.22436300 1 P P5 1 0.22522700 0.75000000 0.72436300 1 P P6 1 0.72522700 0.25000000 0.77563700 1 P P7 1 0.77477300 0.25000000 0.27563700 1 H H8 1 0.45910900 0.75000000 0.09576100 1 H H9 1 0.04089100 0.75000000 0.59576100 1 H H10 1 0.54089100 0.25000000 0.90423900 1 H H11 1 0.95910900 0.25000000 0.40423900 1 Cl Cl12 1 0.10109200 0.75000000 0.12807600 1 Cl Cl13 1 0.39890800 0.75000000 0.62807600 1 Cl Cl14 1 0.89890800 0.25000000 0.87192400 1 Cl Cl15 1 0.60109200 0.25000000 0.37192400 1 Cl Cl16 1 0.25556000 0.57162100 0.31315700 1 Cl Cl17 1 0.24444000 0.92837900 0.81315700 1 Cl Cl18 1 0.74444000 0.07162100 0.68684300 1 Cl Cl19 1 0.75556000 0.42837900 0.18684300 1 Cl Cl20 1 0.74444000 0.42837900 0.68684300 1 Cl Cl21 1 0.75556000 0.07162100 0.18684300 1 Cl Cl22 1 0.25556000 0.92837900 0.31315700 1 Cl Cl23 1 0.24444000 0.57162100 0.81315700 1 O O24 1 0.43303900 0.75000000 0.17372700 1 O O25 1 0.06696100 0.75000000 0.67372700 1 O O26 1 0.56696100 0.25000000 0.82627300 1 O O27 1 0.93303900 0.25000000 0.32627300 1 F F28 1 0.73714400 0.75000000 0.56833200 1 F F29 1 0.76285600 0.75000000 0.06833200 1 F F30 1 0.26285600 0.25000000 0.43166800 1 F F31 1 0.23714400 0.25000000 0.93166800 1 F F32 1 0.00128800 0.75000000 0.49206800 1 F F33 1 0.49871200 0.75000000 0.99206800 1 F F34 1 0.99871200 0.25000000 0.50793200 1 F F35 1 0.50128800 0.25000000 0.00793200 1 F F36 1 0.61097500 0.75000000 0.39558700 1 F F37 1 0.88902500 0.75000000 0.89558700 1 F F38 1 0.38902500 0.25000000 0.60441300 1 F F39 1 0.11097500 0.25000000 0.10441300 1 F F40 1 0.88160100 0.75000000 0.31718700 1 F F41 1 0.61839900 0.75000000 0.81718700 1 F F42 1 0.11839900 0.25000000 0.68281300 1 F F43 1 0.38160100 0.25000000 0.18281300 1 F F44 1 0.80865700 0.54982800 0.44159300 1 F F45 1 0.69134300 0.95017200 0.94159300 1 F F46 1 0.19134300 0.04982800 0.55840700 1 F F47 1 0.30865700 0.45017200 0.05840700 1 F F48 1 0.19134300 0.45017200 0.55840700 1 F F49 1 0.30865700 0.04982800 0.05840700 1 F F50 1 0.80865700 0.95017200 0.44159300 1 F F51 1 0.69134300 0.54982800 0.94159300 1 " 555505,mp-555505,False,0.009854795277779438,-2.401496383175287,2002,"# generated using pymatgen data_Na2YbC2O6F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33085511 _cell_length_b 9.33085511 _cell_length_c 11.50340479 _cell_angle_alpha 85.67852116 _cell_angle_beta 85.67852116 _cell_angle_gamma 38.60839414 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2YbC2O6F _chemical_formula_sum 'Na8 Yb4 C8 O24 F4' _cell_volume 622.96134109 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.83391400 0.64802100 0.85932200 1 Na Na1 1 0.35197900 0.16608600 0.64067800 1 Na Na2 1 0.16608600 0.35197900 0.14067800 1 Na Na3 1 0.47820600 0.30494400 0.88246200 1 Na Na4 1 0.52179400 0.69505600 0.11753800 1 Na Na5 1 0.69505600 0.52179400 0.61753800 1 Na Na6 1 0.64802100 0.83391400 0.35932200 1 Na Na7 1 0.30494400 0.47820600 0.38246200 1 Yb Yb8 1 0.78307600 0.11091600 0.13233700 1 Yb Yb9 1 0.21692400 0.88908400 0.86766300 1 Yb Yb10 1 0.11091600 0.78307600 0.63233700 1 Yb Yb11 1 0.88908400 0.21692400 0.36766300 1 C C12 1 0.87791900 0.70334800 0.58193800 1 C C13 1 0.36354800 0.77031800 0.38393700 1 C C14 1 0.77031800 0.36354800 0.88393700 1 C C15 1 0.63645200 0.22968200 0.61606300 1 C C16 1 0.70334800 0.87791900 0.08193800 1 C C17 1 0.12208100 0.29665200 0.41806200 1 C C18 1 0.29665200 0.12208100 0.91806200 1 C C19 1 0.22968200 0.63645200 0.11606300 1 O O20 1 0.22094100 0.30999400 0.92421300 1 O O21 1 0.74670300 0.94127700 0.99889200 1 O O22 1 0.25329700 0.05872300 0.00110800 1 O O23 1 0.41520500 0.99554800 0.82757300 1 O O24 1 0.05872300 0.25329700 0.50110800 1 O O25 1 0.99554800 0.41520500 0.32757300 1 O O26 1 0.60294400 0.57368700 0.91652200 1 O O27 1 0.94127700 0.74670300 0.49889200 1 O O28 1 0.58479500 0.00445200 0.17242700 1 O O29 1 0.42631300 0.39705600 0.58347800 1 O O30 1 0.30999400 0.22094100 0.42421300 1 O O31 1 0.00445200 0.58479500 0.67242700 1 O O32 1 0.69748900 0.09069300 0.69937300 1 O O33 1 0.77905900 0.69000600 0.07578700 1 O O34 1 0.21017900 0.80364900 0.43342300 1 O O35 1 0.69000600 0.77905900 0.57578700 1 O O36 1 0.30251100 0.90930700 0.30062700 1 O O37 1 0.09069300 0.69748900 0.19937300 1 O O38 1 0.19635100 0.78982100 0.06657700 1 O O39 1 0.57368700 0.60294400 0.41652200 1 O O40 1 0.80364900 0.21017900 0.93342300 1 O O41 1 0.39705600 0.42631300 0.08347800 1 O O42 1 0.90930700 0.30251100 0.80062700 1 O O43 1 0.78982100 0.19635100 0.56657700 1 F F44 1 0.68096600 0.19609500 0.31896200 1 F F45 1 0.80390500 0.31903400 0.18103800 1 F F46 1 0.31903400 0.80390500 0.68103800 1 F F47 1 0.19609500 0.68096600 0.81896200 1 " 6479,mp-6479,False,0.00845564430555612,-2.9209578536851857,2002,"# generated using pymatgen data_KDy(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46993889 _cell_length_b 7.46993889 _cell_length_c 10.57753984 _cell_angle_alpha 78.86393700 _cell_angle_beta 78.86393700 _cell_angle_gamma 115.45823689 _symmetry_Int_Tables_number 1 _chemical_formula_structural KDy(PO3)4 _chemical_formula_sum 'K2 Dy2 P8 O24' _cell_volume 496.82601510 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.18932100 0.81067900 0.25000000 1 K K1 1 0.81067900 0.18932100 0.75000000 1 Dy Dy2 1 0.12034100 0.87965900 0.75000000 1 Dy Dy3 1 0.87965900 0.12034100 0.25000000 1 P P4 1 0.62235000 0.28608600 0.49368500 1 P P5 1 0.71391400 0.37765000 0.00631500 1 P P6 1 0.37765000 0.71391400 0.50631500 1 P P7 1 0.28608600 0.62235000 0.99368500 1 P P8 1 0.30328200 0.24975000 0.94863300 1 P P9 1 0.75025000 0.69671800 0.55136700 1 P P10 1 0.69671800 0.75025000 0.05136700 1 P P11 1 0.24975000 0.30328200 0.44863300 1 O O12 1 0.80064300 0.29658100 0.39242300 1 O O13 1 0.70341900 0.19935700 0.10757700 1 O O14 1 0.19935700 0.70341900 0.60757700 1 O O15 1 0.29658100 0.80064300 0.89242300 1 O O16 1 0.48494500 0.09334100 0.61326100 1 O O17 1 0.90665900 0.51505500 0.88673900 1 O O18 1 0.51505500 0.90665900 0.38673900 1 O O19 1 0.09334100 0.48494500 0.11326100 1 O O20 1 0.49246100 0.35722300 0.41111000 1 O O21 1 0.64277700 0.50753900 0.08889000 1 O O22 1 0.50753900 0.64277700 0.58889000 1 O O23 1 0.35722300 0.49246100 0.91111000 1 O O24 1 0.17190300 0.24594700 0.33526600 1 O O25 1 0.75405300 0.82809700 0.16473400 1 O O26 1 0.82809700 0.75405300 0.66473400 1 O O27 1 0.24594700 0.17190300 0.83526600 1 O O28 1 0.13579600 0.16098900 0.59240000 1 O O29 1 0.83901100 0.86420400 0.90760000 1 O O30 1 0.86420400 0.83901100 0.40760000 1 O O31 1 0.16098900 0.13579600 0.09240000 1 O O32 1 0.27048000 0.52930600 0.44120100 1 O O33 1 0.47069400 0.72952000 0.05879900 1 O O34 1 0.72952000 0.47069400 0.55879900 1 O O35 1 0.52930600 0.27048000 0.94120100 1 " 19151,mp-19151,False,0.03562454174279672,-2.049654766666666,2002,"# generated using pymatgen data_BaYCo4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40020824 _cell_length_b 6.40020824 _cell_length_c 10.42089600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000253 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYCo4O7 _chemical_formula_sum 'Ba2 Y2 Co8 O14' _cell_volume 369.67824364 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.48350200 1 Ba Ba1 1 0.33333300 0.66666700 0.98350200 1 Y Y2 1 0.66666700 0.33333300 0.87976100 1 Y Y3 1 0.33333300 0.66666700 0.37976100 1 Co Co4 1 0.00000000 0.00000000 0.94644200 1 Co Co5 1 0.33828400 0.16914200 0.19048500 1 Co Co6 1 0.66171600 0.83085800 0.69048500 1 Co Co7 1 0.83085800 0.66171600 0.19048500 1 Co Co8 1 0.16914200 0.33828400 0.69048500 1 Co Co9 1 0.00000000 0.00000000 0.44644200 1 Co Co10 1 0.83085800 0.16914200 0.19048500 1 Co Co11 1 0.16914200 0.83085800 0.69048500 1 O O12 1 0.50851300 0.49148700 0.26200500 1 O O13 1 0.50851300 0.01702700 0.26200500 1 O O14 1 0.83283700 0.66567500 0.00629200 1 O O15 1 0.16716300 0.83283700 0.50629200 1 O O16 1 0.00000000 0.00000000 0.74795000 1 O O17 1 0.98297300 0.49148700 0.26200500 1 O O18 1 0.00000000 0.00000000 0.24795000 1 O O19 1 0.49148700 0.50851300 0.76200500 1 O O20 1 0.83283700 0.16716300 0.00629200 1 O O21 1 0.33432500 0.16716300 0.00629200 1 O O22 1 0.49148700 0.98297300 0.76200500 1 O O23 1 0.16716300 0.33432500 0.50629200 1 O O24 1 0.66567500 0.83283700 0.50629200 1 O O25 1 0.01702700 0.50851300 0.76200500 1 " 542138,mp-542138,False,0.0,-0.5080504693750001,2002,"# generated using pymatgen data_Ca3Si2Ni3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94102000 _cell_length_b 9.24304200 _cell_length_c 18.05014400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Si2Ni3 _chemical_formula_sum 'Ca12 Si8 Ni12' _cell_volume 657.51283705 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.75000000 0.39219700 0.93061500 1 Ca Ca1 1 0.25000000 0.60780300 0.06938500 1 Ca Ca2 1 0.75000000 0.89219700 0.56938500 1 Ca Ca3 1 0.25000000 0.10780300 0.43061500 1 Ca Ca4 1 0.75000000 0.35768900 0.56735500 1 Ca Ca5 1 0.25000000 0.64231100 0.43264500 1 Ca Ca6 1 0.75000000 0.85768900 0.93264500 1 Ca Ca7 1 0.25000000 0.14231100 0.06735500 1 Ca Ca8 1 0.75000000 0.37470800 0.31771900 1 Ca Ca9 1 0.25000000 0.62529200 0.68228100 1 Ca Ca10 1 0.75000000 0.87470800 0.18228100 1 Ca Ca11 1 0.25000000 0.12529200 0.81771900 1 Si Si12 1 0.75000000 0.37638300 0.74969300 1 Si Si13 1 0.25000000 0.62361700 0.25030700 1 Si Si14 1 0.75000000 0.87638300 0.75030700 1 Si Si15 1 0.25000000 0.12361700 0.24969300 1 Si Si16 1 0.75000000 0.87405800 0.39279200 1 Si Si17 1 0.25000000 0.12594200 0.60720800 1 Si Si18 1 0.75000000 0.37405800 0.10720800 1 Si Si19 1 0.25000000 0.62594200 0.89279200 1 Ni Ni20 1 0.75000000 0.05591600 0.30841900 1 Ni Ni21 1 0.25000000 0.94408400 0.69158100 1 Ni Ni22 1 0.75000000 0.55591600 0.19158100 1 Ni Ni23 1 0.25000000 0.44408400 0.80841900 1 Ni Ni24 1 0.75000000 0.19185800 0.19126700 1 Ni Ni25 1 0.25000000 0.80814200 0.80873300 1 Ni Ni26 1 0.75000000 0.69185800 0.30873300 1 Ni Ni27 1 0.25000000 0.30814200 0.69126700 1 Ni Ni28 1 0.75000000 0.62658100 0.81454500 1 Ni Ni29 1 0.25000000 0.37341900 0.18545500 1 Ni Ni30 1 0.75000000 0.12658100 0.68545500 1 Ni Ni31 1 0.25000000 0.87341900 0.31454500 1 " 542135,mp-542135,False,0.0,-1.2355012682500004,2002,"# generated using pymatgen data_Mo2NCl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.49019500 _cell_length_b 10.17152311 _cell_length_c 13.72531757 _cell_angle_alpha 101.99526782 _cell_angle_beta 107.77263443 _cell_angle_gamma 102.24229282 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mo2NCl7 _chemical_formula_sum 'Mo8 N4 Cl28' _cell_volume 1178.91442051 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.06201000 0.93800700 0.73139200 1 Mo Mo1 1 0.93799000 0.06199300 0.26860800 1 Mo Mo2 1 0.84729700 0.57186200 0.67915000 1 Mo Mo3 1 0.15270300 0.42813800 0.32085000 1 Mo Mo4 1 0.61517600 0.40028400 0.81727600 1 Mo Mo5 1 0.38482400 0.59971600 0.18272400 1 Mo Mo6 1 0.46940200 0.10865700 0.76900000 1 Mo Mo7 1 0.53059800 0.89134300 0.23100000 1 N N8 1 0.25335000 0.01345100 0.75307000 1 N N9 1 0.74665000 0.98654900 0.24693000 1 N N10 1 0.74401200 0.49554900 0.74695900 1 N N11 1 0.25598800 0.50445100 0.25304100 1 Cl Cl12 1 0.94826100 0.04961100 0.61722400 1 Cl Cl13 1 0.05173900 0.95038900 0.38277600 1 Cl Cl14 1 0.04974100 0.07013900 0.88389500 1 Cl Cl15 1 0.95025900 0.92986100 0.11610500 1 Cl Cl16 1 0.02669000 0.73503900 0.59113000 1 Cl Cl17 1 0.97331000 0.26496100 0.40887000 1 Cl Cl18 1 0.07797300 0.75598000 0.83325000 1 Cl Cl19 1 0.92202700 0.24402000 0.16675000 1 Cl Cl20 1 0.75515400 0.77358900 0.69017400 1 Cl Cl21 1 0.24484600 0.22641100 0.30982600 1 Cl Cl22 1 0.02050300 0.44433100 0.69043800 1 Cl Cl23 1 0.97949700 0.55566900 0.30956200 1 Cl Cl24 1 0.68517800 0.45751900 0.50834200 1 Cl Cl25 1 0.31482200 0.54248100 0.49165800 1 Cl Cl26 1 0.50027700 0.57728600 0.81346500 1 Cl Cl27 1 0.49972300 0.42271400 0.18653500 1 Cl Cl28 1 0.80154400 0.49148500 0.98386900 1 Cl Cl29 1 0.19845600 0.50851500 0.01613100 1 Cl Cl30 1 0.72883000 0.21469600 0.76823200 1 Cl Cl31 1 0.27117000 0.78530400 0.23176800 1 Cl Cl32 1 0.39433800 0.25611900 0.64774800 1 Cl Cl33 1 0.60566200 0.74388100 0.35225200 1 Cl Cl34 1 0.43531700 0.29315100 0.89697800 1 Cl Cl35 1 0.56468300 0.70684900 0.10302200 1 Cl Cl36 1 0.42804200 0.93490600 0.61792200 1 Cl Cl37 1 0.57195800 0.06509400 0.38207800 1 Cl Cl38 1 0.58178100 0.01331900 0.89681800 1 Cl Cl39 1 0.41821900 0.98668100 0.10318200 1 " 1193816,mp-1193816,False,0.08439898483333419,-0.3523747889999996,2002,"# generated using pymatgen data_Hg3(ClO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.64909098 _cell_length_b 9.64909098 _cell_length_c 11.48580405 _cell_angle_alpha 86.64743132 _cell_angle_beta 86.64743132 _cell_angle_gamma 31.17337011 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3(ClO5)2 _chemical_formula_sum 'Hg6 Cl4 O20' _cell_volume 552.52412976 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.08751300 0.05177600 0.98498100 1 Hg Hg1 1 0.94822400 0.91248700 0.51501900 1 Hg Hg2 1 0.91248700 0.94822400 0.01501900 1 Hg Hg3 1 0.05177600 0.08751300 0.48498100 1 Hg Hg4 1 0.00000000 0.50000000 0.00000000 1 Hg Hg5 1 0.50000000 0.00000000 0.50000000 1 Cl Cl6 1 0.55749000 0.69829900 0.22896000 1 Cl Cl7 1 0.30170100 0.44251000 0.27104000 1 Cl Cl8 1 0.44251000 0.30170100 0.77104000 1 Cl Cl9 1 0.69829900 0.55749000 0.72896000 1 O O10 1 0.78548100 0.84645500 0.03809000 1 O O11 1 0.15354500 0.21451900 0.46191000 1 O O12 1 0.21451900 0.15354500 0.96191000 1 O O13 1 0.84645500 0.78548100 0.53809000 1 O O14 1 0.70649000 0.69336900 0.25938700 1 O O15 1 0.30663100 0.29351000 0.24061300 1 O O16 1 0.29351000 0.30663100 0.74061300 1 O O17 1 0.69336900 0.70649000 0.75938700 1 O O18 1 0.27089500 0.97636500 0.22114300 1 O O19 1 0.02363500 0.72910500 0.27885700 1 O O20 1 0.72910500 0.02363500 0.77885700 1 O O21 1 0.97636500 0.27089500 0.72114300 1 O O22 1 0.59244700 0.55680100 0.31941100 1 O O23 1 0.44319900 0.40755300 0.18058900 1 O O24 1 0.40755300 0.44319900 0.68058900 1 O O25 1 0.55680100 0.59244700 0.81941100 1 O O26 1 0.65182400 0.57290600 0.11578900 1 O O27 1 0.42709400 0.34817600 0.38421100 1 O O28 1 0.34817600 0.42709400 0.88421100 1 O O29 1 0.57290600 0.65182400 0.61578900 1 " 542132,mp-542132,False,0.0,-0.6177191174999996,2002,"# generated using pymatgen data_YbCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96679600 _cell_length_b 3.96679600 _cell_length_c 9.89218000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbCuAs2 _chemical_formula_sum 'Yb2 Cu2 As4' _cell_volume 155.65810663 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.00000000 0.24562300 1 Yb Yb1 1 0.00000000 0.50000000 0.75437700 1 Cu Cu2 1 0.00000000 0.00000000 0.50000000 1 Cu Cu3 1 0.50000000 0.50000000 0.50000000 1 As As4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.50000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.50000000 0.35255200 1 As As7 1 0.50000000 0.00000000 0.64744800 1 " 16571,mp-16571,False,0.06301960750000024,-0.5880946744230766,2002,"# generated using pymatgen data_Ca7Ge6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.44057800 _cell_length_b 8.11037300 _cell_length_c 22.45828900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca7Ge6 _chemical_formula_sum 'Ca28 Ge24' _cell_volume 1355.26482931 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.01603800 0.17862900 0.16278700 1 Ca Ca1 1 0.51603800 0.32137100 0.33721300 1 Ca Ca2 1 0.48396200 0.67862900 0.83721300 1 Ca Ca3 1 0.98396200 0.82137100 0.66278700 1 Ca Ca4 1 0.98396200 0.82137100 0.83721300 1 Ca Ca5 1 0.48396200 0.67862900 0.66278700 1 Ca Ca6 1 0.51603800 0.32137100 0.16278700 1 Ca Ca7 1 0.01603800 0.17862900 0.33721300 1 Ca Ca8 1 0.85225800 0.68215800 0.14373400 1 Ca Ca9 1 0.35225800 0.81784200 0.35626600 1 Ca Ca10 1 0.64774200 0.18215800 0.85626600 1 Ca Ca11 1 0.14774200 0.31784200 0.64373400 1 Ca Ca12 1 0.14774200 0.31784200 0.85626600 1 Ca Ca13 1 0.64774200 0.18215800 0.64373400 1 Ca Ca14 1 0.35225800 0.81784200 0.14373400 1 Ca Ca15 1 0.85225800 0.68215800 0.35626600 1 Ca Ca16 1 0.66571200 0.82181800 0.51872900 1 Ca Ca17 1 0.16571200 0.67818200 0.98127100 1 Ca Ca18 1 0.83428800 0.32181800 0.48127100 1 Ca Ca19 1 0.33428800 0.17818200 0.01872900 1 Ca Ca20 1 0.33428800 0.17818200 0.48127100 1 Ca Ca21 1 0.83428800 0.32181800 0.01872900 1 Ca Ca22 1 0.16571200 0.67818200 0.51872900 1 Ca Ca23 1 0.66571200 0.82181800 0.98127100 1 Ca Ca24 1 0.68452600 0.98286300 0.25000000 1 Ca Ca25 1 0.18452600 0.51713700 0.25000000 1 Ca Ca26 1 0.81547400 0.48286300 0.75000000 1 Ca Ca27 1 0.31547400 0.01713700 0.75000000 1 Ge Ge28 1 0.99689400 0.95805200 0.05480400 1 Ge Ge29 1 0.49689400 0.54194800 0.44519600 1 Ge Ge30 1 0.50310600 0.45805200 0.94519600 1 Ge Ge31 1 0.00310600 0.04194800 0.55480400 1 Ge Ge32 1 0.00310600 0.04194800 0.94519600 1 Ge Ge33 1 0.50310600 0.45805200 0.55480400 1 Ge Ge34 1 0.49689400 0.54194800 0.05480400 1 Ge Ge35 1 0.99689400 0.95805200 0.44519600 1 Ge Ge36 1 0.81718100 0.52689500 0.59787600 1 Ge Ge37 1 0.31718100 0.97310500 0.90212400 1 Ge Ge38 1 0.68281900 0.02689500 0.40212400 1 Ge Ge39 1 0.18281900 0.47310500 0.09787600 1 Ge Ge40 1 0.18281900 0.47310500 0.40212400 1 Ge Ge41 1 0.68281900 0.02689500 0.09787600 1 Ge Ge42 1 0.31718100 0.97310500 0.59787600 1 Ge Ge43 1 0.81718100 0.52689500 0.90212400 1 Ge Ge44 1 0.80930700 0.39530900 0.25000000 1 Ge Ge45 1 0.30930700 0.10469100 0.25000000 1 Ge Ge46 1 0.69069300 0.89530900 0.75000000 1 Ge Ge47 1 0.19069300 0.60469100 0.75000000 1 Ge Ge48 1 0.57500400 0.62421700 0.25000000 1 Ge Ge49 1 0.07500400 0.87578300 0.25000000 1 Ge Ge50 1 0.92499600 0.12421700 0.75000000 1 Ge Ge51 1 0.42499600 0.37578300 0.75000000 1 " 19157,mp-19157,False,0.13279390900456356,-2.997132544586208,2002,"# generated using pymatgen data_LaMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53913627 _cell_length_b 5.63362976 _cell_length_c 5.63363024 _cell_angle_alpha 60.93944683 _cell_angle_beta 59.91658414 _cell_angle_gamma 59.91659061 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMnO3 _chemical_formula_sum 'La2 Mn2 O6' _cell_volume 125.00744329 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.75663000 0.74337000 1 La La1 1 0.25000000 0.24337000 0.25663000 1 Mn Mn2 1 0.50000000 0.50000000 0.50000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.24138300 0.66687900 0.27160900 1 O O5 1 0.25861700 0.22839100 0.83312100 1 O O6 1 0.75861700 0.33312100 0.72839100 1 O O7 1 0.74138300 0.77160900 0.16687900 1 O O8 1 0.25000000 0.81887600 0.68112400 1 O O9 1 0.75000000 0.18112400 0.31887600 1 " 542131,mp-542131,False,0.0,-1.11331322025,2002,"# generated using pymatgen data_UTe4Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.10406700 _cell_length_b 12.54275261 _cell_length_c 14.09616158 _cell_angle_alpha 80.68789935 _cell_angle_beta 77.01045958 _cell_angle_gamma 78.94943509 _symmetry_Int_Tables_number 1 _chemical_formula_structural UTe4Br5 _chemical_formula_sum 'U4 Te16 Br20' _cell_volume 1527.46185895 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.41508800 0.71889200 0.23773000 1 U U1 1 0.58491200 0.28110800 0.76227000 1 U U2 1 0.86847800 0.80451700 0.30494100 1 U U3 1 0.13152200 0.19548300 0.69505900 1 Te Te4 1 0.26265600 0.32648800 0.11863500 1 Te Te5 1 0.73734400 0.67351200 0.88136500 1 Te Te6 1 0.11953000 0.39199400 0.30380700 1 Te Te7 1 0.88047000 0.60800600 0.69619300 1 Te Te8 1 0.95997300 0.22343300 0.37567500 1 Te Te9 1 0.04002700 0.77656700 0.62432500 1 Te Te10 1 0.72437100 0.35668800 0.29546300 1 Te Te11 1 0.27562900 0.64331200 0.70453700 1 Te Te12 1 0.82816800 0.32607200 0.09342300 1 Te Te13 1 0.17183200 0.67392800 0.90657700 1 Te Te14 1 0.07561200 0.17350200 0.11375400 1 Te Te15 1 0.92438800 0.82649800 0.88624600 1 Te Te16 1 0.49661200 0.20807500 0.35805500 1 Te Te17 1 0.50338800 0.79192500 0.64194500 1 Te Te18 1 0.49966900 0.15389900 0.18394600 1 Te Te19 1 0.50033100 0.84610100 0.81605400 1 Br Br20 1 0.49748600 0.51909500 0.14316600 1 Br Br21 1 0.50251400 0.48090500 0.85683400 1 Br Br22 1 0.37282700 0.58300100 0.40759500 1 Br Br23 1 0.62717300 0.41699900 0.59240500 1 Br Br24 1 0.44882500 0.86409400 0.07034500 1 Br Br25 1 0.55117500 0.13590600 0.92965500 1 Br Br26 1 0.85274200 0.97545500 0.15378600 1 Br Br27 1 0.14725800 0.02454500 0.84621400 1 Br Br28 1 0.87760200 0.62135800 0.43615900 1 Br Br29 1 0.12239800 0.37864200 0.56384100 1 Br Br30 1 0.79167900 0.92610100 0.46658400 1 Br Br31 1 0.20832100 0.07389900 0.53341600 1 Br Br32 1 0.53071300 0.85315700 0.34772700 1 Br Br33 1 0.46928700 0.14684300 0.65227300 1 Br Br34 1 0.15489800 0.87600200 0.31880600 1 Br Br35 1 0.84510200 0.12399800 0.68119400 1 Br Br36 1 0.75233100 0.67504900 0.18914200 1 Br Br37 1 0.24766900 0.32495100 0.81085800 1 Br Br38 1 0.13431900 0.68020000 0.18017100 1 Br Br39 1 0.86568100 0.31980000 0.81982900 1 " 542123,mp-542123,False,0.0,-2.2562648691034486,2002,"# generated using pymatgen data_Ba3NaRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94960296 _cell_length_b 5.94960296 _cell_length_c 14.72319900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998838 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3NaRu2O9 _chemical_formula_sum 'Ba6 Na2 Ru4 O18' _cell_volume 451.34520506 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.09225000 1 Ba Ba1 1 0.33333300 0.66666700 0.59225000 1 Ba Ba2 1 0.33333300 0.66666700 0.90775000 1 Ba Ba3 1 0.66666700 0.33333300 0.40775000 1 Ba Ba4 1 0.00000000 0.00000000 0.25000000 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Na Na6 1 0.00000000 0.00000000 0.00000000 1 Na Na7 1 0.00000000 0.00000000 0.50000000 1 Ru Ru8 1 0.33333300 0.66666700 0.15511600 1 Ru Ru9 1 0.66666700 0.33333300 0.65511600 1 Ru Ru10 1 0.66666700 0.33333300 0.84488400 1 Ru Ru11 1 0.33333300 0.66666700 0.34488400 1 O O12 1 0.17722400 0.35444900 0.09006800 1 O O13 1 0.82277600 0.17722400 0.59006800 1 O O14 1 0.35444900 0.17722400 0.59006800 1 O O15 1 0.64555100 0.82277600 0.09006800 1 O O16 1 0.17722400 0.82277600 0.09006800 1 O O17 1 0.82277600 0.64555100 0.90993200 1 O O18 1 0.82277600 0.17722400 0.90993200 1 O O19 1 0.82277600 0.64555100 0.59006800 1 O O20 1 0.35444900 0.17722400 0.90993200 1 O O21 1 0.64555100 0.82277600 0.40993200 1 O O22 1 0.17722400 0.35444900 0.40993200 1 O O23 1 0.17722400 0.82277600 0.40993200 1 O O24 1 0.03431500 0.51715800 0.25000000 1 O O25 1 0.51715800 0.03431500 0.75000000 1 O O26 1 0.51715800 0.48284200 0.75000000 1 O O27 1 0.48284200 0.51715800 0.25000000 1 O O28 1 0.48284200 0.96568500 0.25000000 1 O O29 1 0.96568500 0.48284200 0.75000000 1 " 2639,mp-2639,False,0.270991595632184,0.14713136133620708,2002,"# generated using pymatgen data_Na3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74595800 _cell_length_b 4.74595800 _cell_length_c 4.74595800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3N _chemical_formula_sum 'Na3 N1' _cell_volume 106.89851487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Na Na2 1 0.00000000 0.50000000 0.00000000 1 N N3 1 0.00000000 0.00000000 0.00000000 1 " 542121,mp-542121,False,0.0,-3.09601360472973,2002,"# generated using pymatgen data_Rb4Nb2Si8O23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99706400 _cell_length_b 7.92646792 _cell_length_c 11.18276540 _cell_angle_alpha 103.65246525 _cell_angle_beta 89.16789643 _cell_angle_gamma 108.42451632 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4Nb2Si8O23 _chemical_formula_sum 'Rb4 Nb2 Si8 O23' _cell_volume 570.58555419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.31805200 0.28071300 0.64448900 1 Rb Rb1 1 0.68194800 0.71928700 0.35551100 1 Rb Rb2 1 0.28974600 0.22020400 0.99012900 1 Rb Rb3 1 0.71025400 0.77979600 0.00987100 1 Nb Nb4 1 0.78599200 0.25871200 0.81683400 1 Nb Nb5 1 0.21400800 0.74128800 0.18316600 1 Si Si6 1 0.49804800 0.19407400 0.30082100 1 Si Si7 1 0.50195200 0.80592600 0.69917900 1 Si Si8 1 0.94849200 0.86736900 0.71440200 1 Si Si9 1 0.05150800 0.13263100 0.28559800 1 Si Si10 1 0.84335000 0.29836800 0.50086000 1 Si Si11 1 0.15665000 0.70163200 0.49914000 1 Si Si12 1 0.16700500 0.67249200 0.86922800 1 Si Si13 1 0.83299500 0.32750800 0.13077200 1 O O14 1 0.45563500 0.97788200 0.24536500 1 O O15 1 0.54436500 0.02211800 0.75463500 1 O O16 1 0.62383800 0.31225100 0.20556000 1 O O17 1 0.37616200 0.68774900 0.79444000 1 O O18 1 0.62309600 0.27543200 0.43693000 1 O O19 1 0.37690400 0.72456800 0.56307000 1 O O20 1 0.29212900 0.25045100 0.32532300 1 O O21 1 0.70787100 0.74954900 0.67467700 1 O O22 1 0.98097100 0.07581900 0.78284000 1 O O23 1 0.01902900 0.92418100 0.21716000 1 O O24 1 0.02768200 0.75972300 0.80149800 1 O O25 1 0.97231800 0.24027700 0.19850200 1 O O26 1 0.06764400 0.85550300 0.58518500 1 O O27 1 0.93235600 0.14449700 0.41481500 1 O O28 1 0.00000000 0.50000000 0.50000000 1 O O29 1 0.81712500 0.26813100 0.63685800 1 O O30 1 0.18287500 0.73186900 0.36314200 1 O O31 1 0.05647500 0.45569600 0.85827800 1 O O32 1 0.94352500 0.54430400 0.14172200 1 O O33 1 0.22042400 0.79135000 0.01074300 1 O O34 1 0.77957600 0.20865000 0.98925700 1 O O35 1 0.62548400 0.39906000 0.85226400 1 O O36 1 0.37451600 0.60094000 0.14773600 1 " 556409,mp-556409,False,0.0,-2.603799109695741,2002,"# generated using pymatgen data_Ba7Ca2Mn5O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.75532635 _cell_length_b 17.75532635 _cell_length_c 17.75532621 _cell_angle_alpha 19.14672983 _cell_angle_beta 19.14672983 _cell_angle_gamma 19.14673066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7Ca2Mn5O20 _chemical_formula_sum 'Ba7 Ca2 Mn5 O20' _cell_volume 526.32708832 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.85433200 0.85433200 0.85433200 1 Ba Ba1 1 0.14566800 0.14566800 0.14566800 1 Ba Ba2 1 0.00000000 0.00000000 0.00000000 1 Ba Ba3 1 0.38792300 0.38792300 0.38792300 1 Ba Ba4 1 0.77325000 0.77325000 0.77325000 1 Ba Ba5 1 0.22675000 0.22675000 0.22675000 1 Ba Ba6 1 0.61207700 0.61207700 0.61207700 1 Ca Ca7 1 0.07455000 0.07455000 0.07455000 1 Ca Ca8 1 0.92545000 0.92545000 0.92545000 1 Mn Mn9 1 0.69701400 0.69701400 0.69701400 1 Mn Mn10 1 0.30298600 0.30298600 0.30298600 1 Mn Mn11 1 0.54943100 0.54943100 0.54943100 1 Mn Mn12 1 0.45056900 0.45056900 0.45056900 1 Mn Mn13 1 0.50000000 0.50000000 0.50000000 1 O O14 1 0.72292400 0.26222100 0.72292400 1 O O15 1 0.39210000 0.86716700 0.86716700 1 O O16 1 0.26222100 0.72292400 0.72292400 1 O O17 1 0.86716700 0.86716700 0.39210000 1 O O18 1 0.73777900 0.27707600 0.27707600 1 O O19 1 0.37681600 0.81661000 0.37681600 1 O O20 1 0.81661000 0.37681600 0.37681600 1 O O21 1 0.62318400 0.18339000 0.62318400 1 O O22 1 0.72292400 0.72292400 0.26222100 1 O O23 1 0.27707600 0.73777900 0.27707600 1 O O24 1 0.66477100 0.66477100 0.66477100 1 O O25 1 0.13283300 0.60790000 0.13283300 1 O O26 1 0.37681600 0.37681600 0.81661000 1 O O27 1 0.86716700 0.39210000 0.86716700 1 O O28 1 0.13283300 0.13283300 0.60790000 1 O O29 1 0.18339000 0.62318400 0.62318400 1 O O30 1 0.60790000 0.13283300 0.13283300 1 O O31 1 0.33522900 0.33522900 0.33522900 1 O O32 1 0.62318400 0.62318400 0.18339000 1 O O33 1 0.27707600 0.27707600 0.73777900 1 " 1193700,mp-1193700,False,0.0,-1.3739118755010777,2002,"# generated using pymatgen data_Na3H5(SeO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02760100 _cell_length_b 7.39461108 _cell_length_c 9.20993114 _cell_angle_alpha 105.36563348 _cell_angle_beta 92.09247968 _cell_angle_gamma 105.81743025 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3H5(SeO4)4 _chemical_formula_sum 'Na3 H5 Se4 O16' _cell_volume 378.21627167 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.80770700 0.62986700 0.08089900 1 Na Na1 1 0.19229300 0.37013300 0.91910100 1 Na Na2 1 0.00000000 0.00000000 0.50000000 1 H H3 1 0.41474700 0.12477900 0.13795400 1 H H4 1 0.58525300 0.87522100 0.86204600 1 H H5 1 0.50000000 0.00000000 0.50000000 1 H H6 1 0.85260100 0.61243900 0.62090400 1 H H7 1 0.14739900 0.38756100 0.37909600 1 Se Se8 1 0.79301100 0.14224900 0.15730400 1 Se Se9 1 0.20698900 0.85775100 0.84269600 1 Se Se10 1 0.66922600 0.32683700 0.67422700 1 Se Se11 1 0.33077400 0.67316300 0.32577300 1 O O12 1 0.73894100 0.92062700 0.03505200 1 O O13 1 0.26105900 0.07937300 0.96494800 1 O O14 1 0.88211500 0.32263800 0.07994600 1 O O15 1 0.11788500 0.67736200 0.92005400 1 O O16 1 0.96693000 0.16992900 0.31055400 1 O O17 1 0.03307000 0.83007100 0.68944600 1 O O18 1 0.53040100 0.15594200 0.22990900 1 O O19 1 0.46959900 0.84405800 0.77009100 1 O O20 1 0.57612400 0.43724400 0.82835200 1 O O21 1 0.42387600 0.56275600 0.17164800 1 O O22 1 0.89175300 0.24317500 0.69678400 1 O O23 1 0.10824700 0.75682500 0.30321600 1 O O24 1 0.44380200 0.14407500 0.56403200 1 O O25 1 0.55619800 0.85592500 0.43596800 1 O O26 1 0.73635300 0.48275700 0.55962900 1 O O27 1 0.26364700 0.51724300 0.44037100 1 " 568346,mp-568346,False,0.0,-2.006199949166666,2002,"# generated using pymatgen data_HfBrN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.58202600 _cell_length_b 4.12194700 _cell_length_c 9.05320900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfBrN _chemical_formula_sum 'Hf2 Br2 N2' _cell_volume 133.66991862 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.50000000 0.00000000 0.09539000 1 Hf Hf1 1 0.00000000 0.50000000 0.90461000 1 Br Br2 1 0.50000000 0.50000000 0.67344300 1 Br Br3 1 0.00000000 0.00000000 0.32655700 1 N N4 1 0.50000000 0.50000000 0.03270500 1 N N5 1 0.00000000 0.00000000 0.96729500 1 " 680468,mp-680468,False,0.026278313302062983,-0.6213824912195124,2002,"# generated using pymatgen data_Tb6In23Pt12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.52334691 _cell_length_b 14.52334691 _cell_length_c 14.98154380 _cell_angle_alpha 67.94123037 _cell_angle_beta 67.94123037 _cell_angle_gamma 17.69267485 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb6In23Pt12 _chemical_formula_sum 'Tb6 In23 Pt12' _cell_volume 888.29452866 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.54589800 0.54589800 0.30140300 1 Tb Tb1 1 0.83413000 0.83413000 0.53071000 1 Tb Tb2 1 0.17809200 0.17809200 0.92204600 1 Tb Tb3 1 0.82190800 0.82190800 0.07795400 1 Tb Tb4 1 0.16587000 0.16587000 0.46929000 1 Tb Tb5 1 0.45410200 0.45410200 0.69859700 1 In In6 1 0.40789700 0.40789700 0.95024000 1 In In7 1 0.94382900 0.94382900 0.06147400 1 In In8 1 0.14573100 0.14573100 0.72058600 1 In In9 1 0.72732500 0.72732500 0.75568800 1 In In10 1 0.95459500 0.95459500 0.33336400 1 In In11 1 0.04540500 0.04540500 0.66663600 1 In In12 1 0.76215900 0.76215900 0.91642300 1 In In13 1 0.87658100 0.87658100 0.82944700 1 In In14 1 0.12341900 0.12341900 0.17055300 1 In In15 1 0.47128800 0.47128800 0.17454600 1 In In16 1 0.59210300 0.59210300 0.04976000 1 In In17 1 0.05617100 0.05617100 0.93852600 1 In In18 1 0.42460800 0.42460800 0.50601200 1 In In19 1 0.32641300 0.32641300 0.71818400 1 In In20 1 0.00000000 0.00000000 0.50000000 1 In In21 1 0.52871200 0.52871200 0.82545400 1 In In22 1 0.28665500 0.28665500 0.43460600 1 In In23 1 0.67358700 0.67358700 0.28181600 1 In In24 1 0.23784100 0.23784100 0.08357700 1 In In25 1 0.27267500 0.27267500 0.24431200 1 In In26 1 0.71334500 0.71334500 0.56539400 1 In In27 1 0.85426900 0.85426900 0.27941400 1 In In28 1 0.57539200 0.57539200 0.49398800 1 Pt Pt29 1 0.90054200 0.90054200 0.63451400 1 Pt Pt30 1 0.32061900 0.32061900 0.91083600 1 Pt Pt31 1 0.38100100 0.38100100 0.14929900 1 Pt Pt32 1 0.03262700 0.03262700 0.14242100 1 Pt Pt33 1 0.09945800 0.09945800 0.36548600 1 Pt Pt34 1 0.60936700 0.60936700 0.64096900 1 Pt Pt35 1 0.25321500 0.25321500 0.63588700 1 Pt Pt36 1 0.67938100 0.67938100 0.08916400 1 Pt Pt37 1 0.96737300 0.96737300 0.85757900 1 Pt Pt38 1 0.39063300 0.39063300 0.35903100 1 Pt Pt39 1 0.61899900 0.61899900 0.85070100 1 Pt Pt40 1 0.74678500 0.74678500 0.36411300 1 " 30002,mp-30002,False,0.0,-1.4334638261538468,2002,"# generated using pymatgen data_Sc(IO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51661484 _cell_length_b 7.51661484 _cell_length_c 7.51661442 _cell_angle_alpha 82.25609942 _cell_angle_beta 82.25609942 _cell_angle_gamma 82.25610099 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc(IO3)3 _chemical_formula_sum 'Sc2 I6 O18' _cell_volume 414.02403778 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.82296800 0.82296800 0.82296800 1 Sc Sc1 1 0.17703200 0.17703200 0.17703200 1 I I2 1 0.86850700 0.28016300 0.57998200 1 I I3 1 0.57998200 0.86850700 0.28016300 1 I I4 1 0.28016300 0.57998200 0.86850700 1 I I5 1 0.13149300 0.71983700 0.42001800 1 I I6 1 0.42001800 0.13149300 0.71983700 1 I I7 1 0.71983700 0.42001800 0.13149300 1 O O8 1 0.72265400 0.21354000 0.42842300 1 O O9 1 0.42842300 0.72265400 0.21354000 1 O O10 1 0.21354000 0.42842300 0.72265400 1 O O11 1 0.27734600 0.78646000 0.57157700 1 O O12 1 0.57157700 0.27734600 0.78646000 1 O O13 1 0.78646000 0.57157700 0.27734600 1 O O14 1 0.08025600 0.28756100 0.42295600 1 O O15 1 0.42295600 0.08025600 0.28756100 1 O O16 1 0.93639800 0.28888500 0.06587100 1 O O17 1 0.28888500 0.06587100 0.93639800 1 O O18 1 0.06587100 0.93639800 0.28888500 1 O O19 1 0.06360200 0.71111500 0.93412900 1 O O20 1 0.71111500 0.93412900 0.06360200 1 O O21 1 0.93412900 0.06360200 0.71111500 1 O O22 1 0.71243900 0.57704400 0.91974400 1 O O23 1 0.57704400 0.91974400 0.71243900 1 O O24 1 0.91974400 0.71243900 0.57704400 1 O O25 1 0.28756100 0.42295600 0.08025600 1 " 556847,mp-556847,False,0.0,-1.4775405018750003,2002,"# generated using pymatgen data_RbV(IO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35696000 _cell_length_b 8.18956019 _cell_length_c 10.10594370 _cell_angle_alpha 109.23121461 _cell_angle_beta 91.15513381 _cell_angle_gamma 91.30715698 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbV(IO4)2 _chemical_formula_sum 'Rb2 V2 I4 O16' _cell_volume 418.32975934 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25879600 0.80882700 0.08564000 1 Rb Rb1 1 0.74120400 0.19117300 0.91436000 1 V V2 1 0.76690800 0.63586900 0.30501000 1 V V3 1 0.23309200 0.36413100 0.69499000 1 I I4 1 0.66920100 0.14764300 0.44148000 1 I I5 1 0.74065100 0.62906100 0.76683900 1 I I6 1 0.25934900 0.37093900 0.23316100 1 I I7 1 0.33079900 0.85235700 0.55852000 1 O O8 1 0.33518000 0.73906600 0.68830300 1 O O9 1 0.36637700 0.03296700 0.38946600 1 O O10 1 0.06823800 0.34446700 0.54785500 1 O O11 1 0.21865800 0.17297100 0.08788500 1 O O12 1 0.51758800 0.46898000 0.16091900 1 O O13 1 0.43778800 0.67056800 0.39993500 1 O O14 1 0.00428100 0.49141000 0.17421300 1 O O15 1 0.63362300 0.96703300 0.61053400 1 O O16 1 0.78134200 0.82702900 0.91211500 1 O O17 1 0.56221200 0.32943200 0.60006500 1 O O18 1 0.80202100 0.81958700 0.26943400 1 O O19 1 0.48241200 0.53102000 0.83908100 1 O O20 1 0.99571900 0.50859000 0.82578700 1 O O21 1 0.93176200 0.65553300 0.45214500 1 O O22 1 0.66482000 0.26093400 0.31169700 1 O O23 1 0.19797900 0.18041300 0.73056600 1 " 560468,mp-560468,False,0.0,-1.8183058948214292,2002,"# generated using pymatgen data_Pr3Si2S8Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85155028 _cell_length_b 8.85155028 _cell_length_c 11.00527378 _cell_angle_alpha 83.18494078 _cell_angle_beta 83.18494078 _cell_angle_gamma 52.34195839 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Si2S8Br _chemical_formula_sum 'Pr6 Si4 S16 Br2' _cell_volume 676.63520095 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.31811900 0.07423900 0.31607900 1 Pr Pr1 1 0.92576100 0.68188100 0.18392100 1 Pr Pr2 1 0.61022600 0.38977400 0.25000000 1 Pr Pr3 1 0.07423900 0.31811900 0.81607900 1 Pr Pr4 1 0.68188100 0.92576100 0.68392100 1 Pr Pr5 1 0.38977400 0.61022600 0.75000000 1 Si Si6 1 0.30587400 0.37448600 0.52969800 1 Si Si7 1 0.69412600 0.62551400 0.47030200 1 Si Si8 1 0.37448600 0.30587400 0.02969800 1 Si Si9 1 0.62551400 0.69412600 0.97030200 1 S S10 1 0.72228800 0.41106000 0.95270100 1 S S11 1 0.71158200 0.85447800 0.41470700 1 S S12 1 0.10668800 0.60199500 0.64480800 1 S S13 1 0.55445500 0.74240100 0.16031400 1 S S14 1 0.89331200 0.39800500 0.35519200 1 S S15 1 0.58894000 0.27771200 0.54729900 1 S S16 1 0.44554500 0.25759900 0.83968600 1 S S17 1 0.41106000 0.72228800 0.45270100 1 S S18 1 0.39800500 0.89331200 0.85519200 1 S S19 1 0.27771200 0.58894000 0.04729900 1 S S20 1 0.25759900 0.44554500 0.33968600 1 S S21 1 0.14552200 0.28841800 0.08529300 1 S S22 1 0.60199500 0.10668800 0.14480800 1 S S23 1 0.74240100 0.55445500 0.66031400 1 S S24 1 0.28841800 0.14552200 0.58529300 1 S S25 1 0.85447800 0.71158200 0.91470700 1 Br Br26 1 0.00457700 0.99542300 0.25000000 1 Br Br27 1 0.99542300 0.00457700 0.75000000 1 " 560464,mp-560464,False,0.0,-2.0816769399358965,2002,"# generated using pymatgen data_UTl2(TeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50609000 _cell_length_b 5.53682200 _cell_length_c 21.95071545 _cell_angle_alpha 77.27694939 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UTl2(TeO4)2 _chemical_formula_sum 'U4 Tl8 Te8 O32' _cell_volume 1008.42233480 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.67476300 0.59688800 0.64255500 1 U U1 1 0.32523700 0.40311200 0.35744500 1 U U2 1 0.82523700 0.59688800 0.14255500 1 U U3 1 0.17476300 0.40311200 0.85744500 1 Tl Tl4 1 0.61349000 0.79272100 0.45033700 1 Tl Tl5 1 0.66515900 0.41670600 0.85275200 1 Tl Tl6 1 0.16515900 0.58329400 0.64724800 1 Tl Tl7 1 0.11349000 0.20727900 0.04966300 1 Tl Tl8 1 0.88651000 0.79272100 0.95033700 1 Tl Tl9 1 0.33484100 0.58329400 0.14724800 1 Tl Tl10 1 0.83484100 0.41670600 0.35275200 1 Tl Tl11 1 0.38651000 0.20727900 0.54966300 1 Te Te12 1 0.57727100 0.98811300 0.26955700 1 Te Te13 1 0.58295900 0.17509100 0.05265600 1 Te Te14 1 0.42272900 0.01188700 0.73044300 1 Te Te15 1 0.91704100 0.17509100 0.55265600 1 Te Te16 1 0.92272900 0.98811300 0.76955700 1 Te Te17 1 0.41704100 0.82490900 0.94734400 1 Te Te18 1 0.07727100 0.01188700 0.23044300 1 Te Te19 1 0.08295900 0.82490900 0.44734400 1 O O20 1 0.53618600 0.77238600 0.58231300 1 O O21 1 0.40446400 0.18085900 0.28919200 1 O O22 1 0.59553600 0.81914100 0.71080800 1 O O23 1 0.98830400 0.67293000 0.82127000 1 O O24 1 0.34142200 0.89318400 0.02196300 1 O O25 1 0.36864200 0.12458000 0.88874400 1 O O26 1 0.90446400 0.81914100 0.21080800 1 O O27 1 0.18062700 0.57713300 0.29979000 1 O O28 1 0.01169600 0.32707000 0.17873000 1 O O29 1 0.68062700 0.42286700 0.20021000 1 O O30 1 0.75356500 0.37864100 0.07032300 1 O O31 1 0.96381400 0.77238600 0.08231300 1 O O32 1 0.81937300 0.42286700 0.70021000 1 O O33 1 0.73031400 0.03495900 0.32696000 1 O O34 1 0.65857800 0.10681600 0.97803700 1 O O35 1 0.25356500 0.62135900 0.42967700 1 O O36 1 0.15857800 0.89318400 0.52196300 1 O O37 1 0.03618600 0.22761400 0.91768700 1 O O38 1 0.09553600 0.18085900 0.78919200 1 O O39 1 0.63135800 0.87542000 0.11125600 1 O O40 1 0.24643500 0.62135900 0.92967700 1 O O41 1 0.48830400 0.32707000 0.67873000 1 O O42 1 0.31937300 0.57713300 0.79979000 1 O O43 1 0.84142200 0.10681600 0.47803700 1 O O44 1 0.76968600 0.03495900 0.82696000 1 O O45 1 0.51169600 0.67293000 0.32127000 1 O O46 1 0.23031400 0.96504100 0.17304000 1 O O47 1 0.86864200 0.87542000 0.61125600 1 O O48 1 0.74643500 0.37864100 0.57032300 1 O O49 1 0.26968600 0.96504100 0.67304000 1 O O50 1 0.46381400 0.22761400 0.41768700 1 O O51 1 0.13135800 0.12458000 0.38874400 1 " 7158,mp-7158,False,0.0006577139999972559,-0.3597788440000002,2002,"# generated using pymatgen data_Lu(AlGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28256604 _cell_length_b 4.28256604 _cell_length_c 6.44477200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000068 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu(AlGe)2 _chemical_formula_sum 'Lu1 Al2 Ge2' _cell_volume 102.36378237 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.34938800 1 Al Al2 1 0.33333300 0.66666700 0.65061200 1 Ge Ge3 1 0.66666700 0.33333300 0.74846900 1 Ge Ge4 1 0.33333300 0.66666700 0.25153100 1 " 568514,mp-568514,False,0.05666786618750219,-1.0470151406249997,2002,"# generated using pymatgen data_BPBr2NCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.30525916 _cell_length_b 9.30525916 _cell_length_c 10.49192300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 95.08230122 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPBr2NCl3 _chemical_formula_sum 'B4 P4 Br8 N4 Cl12' _cell_volume 904.90135166 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.41975500 0.58024500 0.00000000 1 B B1 1 0.08024500 0.91975500 0.50000000 1 B B2 1 0.58024500 0.41975500 0.00000000 1 B B3 1 0.91975500 0.08024500 0.50000000 1 P P4 1 0.99921900 0.99921900 0.24651100 1 P P5 1 0.00078100 0.00078100 0.75348900 1 P P6 1 0.49921900 0.49921900 0.25348900 1 P P7 1 0.50078100 0.50078100 0.74651100 1 Br Br8 1 0.96591800 0.29686200 0.48002700 1 Br Br9 1 0.53408200 0.20313800 0.98002700 1 Br Br10 1 0.20313800 0.53408200 0.98002700 1 Br Br11 1 0.46591800 0.79686200 0.01997300 1 Br Br12 1 0.79686200 0.46591800 0.01997300 1 Br Br13 1 0.03408200 0.70313800 0.51997300 1 Br Br14 1 0.70313800 0.03408200 0.51997300 1 Br Br15 1 0.29686200 0.96591800 0.48002700 1 N N16 1 0.48877100 0.48877100 0.10390500 1 N N17 1 0.01122900 0.01122900 0.60390500 1 N N18 1 0.51122900 0.51122900 0.89609500 1 N N19 1 0.98877100 0.98877100 0.39609500 1 Cl Cl20 1 0.68561100 0.45207800 0.67142000 1 Cl Cl21 1 0.35308800 0.35308800 0.67485900 1 Cl Cl22 1 0.95207800 0.18561100 0.82858000 1 Cl Cl23 1 0.64691200 0.64691200 0.32514100 1 Cl Cl24 1 0.04792200 0.81438900 0.17142000 1 Cl Cl25 1 0.31438900 0.54792200 0.32858000 1 Cl Cl26 1 0.18561100 0.95207800 0.82858000 1 Cl Cl27 1 0.81438900 0.04792200 0.17142000 1 Cl Cl28 1 0.14691200 0.14691200 0.17485900 1 Cl Cl29 1 0.45207800 0.68561100 0.67142000 1 Cl Cl30 1 0.85308800 0.85308800 0.82514100 1 Cl Cl31 1 0.54792200 0.31438900 0.32858000 1 " 555376,mp-555376,False,0.0,-1.6903637501400859,2002,"# generated using pymatgen data_CsAu(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.30700500 _cell_length_b 9.24685600 _cell_length_c 10.55066449 _cell_angle_alpha 68.58945725 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAu(SO4)2 _chemical_formula_sum 'Cs4 Au4 S8 O32' _cell_volume 845.33382226 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.14057800 0.61232900 0.24394400 1 Cs Cs1 1 0.64057800 0.88767100 0.75605600 1 Cs Cs2 1 0.85942200 0.38767100 0.75605600 1 Cs Cs3 1 0.35942200 0.11232900 0.24394400 1 Au Au4 1 0.35552200 0.36691600 0.71103700 1 Au Au5 1 0.14447800 0.86691600 0.71103700 1 Au Au6 1 0.85552200 0.13308400 0.28896300 1 Au Au7 1 0.64447800 0.63308400 0.28896300 1 S S8 1 0.74285600 0.45990700 0.09835200 1 S S9 1 0.47131900 0.69543300 0.52633400 1 S S10 1 0.75714400 0.95990700 0.09835200 1 S S11 1 0.25714400 0.54009300 0.90164800 1 S S12 1 0.97131900 0.80456700 0.47366600 1 S S13 1 0.02868100 0.19543300 0.52633400 1 S S14 1 0.24285600 0.04009300 0.90164800 1 S S15 1 0.52868100 0.30456700 0.47366600 1 O O16 1 0.70633400 0.03790000 0.19961400 1 O O17 1 0.49400600 0.25327800 0.62870000 1 O O18 1 0.35443700 0.56882200 0.54561100 1 O O19 1 0.50599400 0.74672200 0.37130000 1 O O20 1 0.99400600 0.24672200 0.37130000 1 O O21 1 0.23321800 0.43470700 0.04067300 1 O O22 1 0.20633400 0.46210000 0.80038600 1 O O23 1 0.39907300 0.60486300 0.86546000 1 O O24 1 0.90524800 0.66753700 0.46233500 1 O O25 1 0.85443700 0.93117800 0.45438900 1 O O26 1 0.29366600 0.96210000 0.80038600 1 O O27 1 0.40524800 0.83246300 0.53766500 1 O O28 1 0.73321800 0.06529300 0.95932700 1 O O29 1 0.64556300 0.43117800 0.45438900 1 O O30 1 0.89907300 0.89513700 0.13454000 1 O O31 1 0.90510200 0.13241900 0.61180200 1 O O32 1 0.10092700 0.10486300 0.86546000 1 O O33 1 0.79366600 0.53790000 0.19961400 1 O O34 1 0.35967800 0.16812000 0.88001300 1 O O35 1 0.00599400 0.75327800 0.62870000 1 O O36 1 0.59489800 0.63241900 0.61180200 1 O O37 1 0.40510200 0.36758100 0.38819800 1 O O38 1 0.14556300 0.06882200 0.54561100 1 O O39 1 0.64032200 0.83188000 0.11998700 1 O O40 1 0.59475200 0.16753700 0.46233500 1 O O41 1 0.76678200 0.56529300 0.95932700 1 O O42 1 0.60092700 0.39513700 0.13454000 1 O O43 1 0.26678200 0.93470700 0.04067300 1 O O44 1 0.09475200 0.33246300 0.53766500 1 O O45 1 0.14032200 0.66812000 0.88001300 1 O O46 1 0.85967800 0.33188000 0.11998700 1 O O47 1 0.09489800 0.86758100 0.38819800 1 " 1204039,mp-1204039,False,0.0020157906249997914,-0.5326524427155173,2002,"# generated using pymatgen data_CsSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54336500 _cell_length_b 14.56248500 _cell_length_c 15.62612674 _cell_angle_alpha 66.53034543 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSb _chemical_formula_sum 'Cs16 Sb16' _cell_volume 1574.52544258 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.61898700 0.35424900 0.13122200 1 Cs Cs1 1 0.11898700 0.14575100 0.86877800 1 Cs Cs2 1 0.38101300 0.64575100 0.86877800 1 Cs Cs3 1 0.88101300 0.85424900 0.13122200 1 Cs Cs4 1 0.81202900 0.47162800 0.39115100 1 Cs Cs5 1 0.31202900 0.02837200 0.60884900 1 Cs Cs6 1 0.18797100 0.52837200 0.60884900 1 Cs Cs7 1 0.68797100 0.97162800 0.39115100 1 Cs Cs8 1 0.58900200 0.31760600 0.65732300 1 Cs Cs9 1 0.08900200 0.18239400 0.34267700 1 Cs Cs10 1 0.41099800 0.68239400 0.34267700 1 Cs Cs11 1 0.91099800 0.81760600 0.65732300 1 Cs Cs12 1 0.85541800 0.45896300 0.85630300 1 Cs Cs13 1 0.35541800 0.04103700 0.14369700 1 Cs Cs14 1 0.14458200 0.54103700 0.14369700 1 Cs Cs15 1 0.64458200 0.95896300 0.85630300 1 Sb Sb16 1 0.13375000 0.30186200 0.06874600 1 Sb Sb17 1 0.63375000 0.19813800 0.93125400 1 Sb Sb18 1 0.86625000 0.69813800 0.93125400 1 Sb Sb19 1 0.36625000 0.80186200 0.06874600 1 Sb Sb20 1 0.87179700 0.14648400 0.08935700 1 Sb Sb21 1 0.37179700 0.35351600 0.91064300 1 Sb Sb22 1 0.12820300 0.85351600 0.91064300 1 Sb Sb23 1 0.62820300 0.64648400 0.08935700 1 Sb Sb24 1 0.57478600 0.23009900 0.41061300 1 Sb Sb25 1 0.07478600 0.26990100 0.58938700 1 Sb Sb26 1 0.42521400 0.76990100 0.58938700 1 Sb Sb27 1 0.92521400 0.73009900 0.41061300 1 Sb Sb28 1 0.80837000 0.13333000 0.56906500 1 Sb Sb29 1 0.30837000 0.36667000 0.43093500 1 Sb Sb30 1 0.19163000 0.86667000 0.43093500 1 Sb Sb31 1 0.69163000 0.63333000 0.56906500 1 " 18907,mp-18907,False,0.010263091646829814,-3.0261516364367815,2002,"# generated using pymatgen data_Ca2MnAlO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35092627 _cell_length_b 5.61678950 _cell_length_c 8.37289785 _cell_angle_alpha 109.59584796 _cell_angle_beta 108.63501439 _cell_angle_gamma 90.00000147 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MnAlO5 _chemical_formula_sum 'Ca4 Mn2 Al2 O10' _cell_volume 223.01907493 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.12211800 0.64169300 0.22333200 1 Ca Ca1 1 0.39874100 0.91835400 0.77666700 1 Ca Ca2 1 0.89878600 0.35830700 0.77666800 1 Ca Ca3 1 0.62207400 0.08164600 0.22333300 1 Mn Mn4 1 0.49899900 0.50000000 0.00000000 1 Mn Mn5 1 0.99898200 0.00000000 0.00000000 1 Al Al6 1 0.28719300 0.32323500 0.50001100 1 Al Al7 1 0.78718200 0.67676500 0.49998900 1 O O8 1 0.61963400 0.39539900 0.50000500 1 O O9 1 0.11963000 0.60460100 0.49999500 1 O O10 1 0.61445800 0.72176000 0.29716600 1 O O11 1 0.31729300 0.27824000 0.70283500 1 O O12 1 0.11447800 0.07542500 0.29719000 1 O O13 1 0.81728700 0.92457500 0.70281000 1 O O14 1 0.23627000 0.73923700 0.97087500 1 O O15 1 0.26539600 0.26076300 0.02912500 1 O O16 1 0.76542600 0.26839200 0.02917400 1 O O17 1 0.73625300 0.73160800 0.97082600 1 " 1193598,mp-1193598,False,0.14709979607143175,-2.7968936535036946,2002,"# generated using pymatgen data_RbNaUSi2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45908700 _cell_length_b 7.93812758 _cell_length_c 8.25146176 _cell_angle_alpha 78.23759021 _cell_angle_beta 74.83092357 _cell_angle_gamma 84.58683244 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNaUSi2O9 _chemical_formula_sum 'Rb2 Na2 U2 Si4 O18' _cell_volume 461.21895495 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.89761600 0.55122600 0.79133100 1 Rb Rb1 1 0.10238400 0.44877400 0.20866900 1 Na Na2 1 0.61491600 0.19087700 0.24391100 1 Na Na3 1 0.38508400 0.80912300 0.75608900 1 U U4 1 0.50000000 0.50000000 0.50000000 1 U U5 1 0.00000000 0.00000000 0.00000000 1 Si Si6 1 0.78784600 0.86084700 0.43812400 1 Si Si7 1 0.21215400 0.13915300 0.56187600 1 Si Si8 1 0.21224400 0.85881100 0.34899100 1 Si Si9 1 0.78775600 0.14118900 0.65100900 1 O O10 1 0.68955300 0.45471300 0.31417600 1 O O11 1 0.31044700 0.54528700 0.68582400 1 O O12 1 0.92636900 0.22906200 0.02104400 1 O O13 1 0.07363100 0.77093800 0.97895600 1 O O14 1 0.64969400 0.31106300 0.67244100 1 O O15 1 0.35030600 0.68893700 0.32755900 1 O O16 1 0.78131300 0.92113000 0.23990000 1 O O17 1 0.21868700 0.07887000 0.76010000 1 O O18 1 0.64904900 0.71006300 0.54856200 1 O O19 1 0.35095100 0.28993700 0.45143800 1 O O20 1 0.99998900 0.79051300 0.45454900 1 O O21 1 0.00001100 0.20948700 0.54545100 1 O O22 1 0.27980800 0.96639400 0.47341800 1 O O23 1 0.72019200 0.03360600 0.52658200 1 O O24 1 0.80728400 0.01157600 0.82691100 1 O O25 1 0.19271600 0.98842400 0.17308900 1 O O26 1 0.56397500 0.74470600 0.97171500 1 O O27 1 0.43602500 0.25529400 0.02828500 1 " 6325,mp-6325,False,0.0,-3.4162774223333345,2002,"# generated using pymatgen data_Ba3MgTa2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84342209 _cell_length_b 5.84342209 _cell_length_c 7.17866600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000101 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3MgTa2O9 _chemical_formula_sum 'Ba3 Mg1 Ta2 O9' _cell_volume 212.27990795 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.66412400 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Ba Ba2 1 0.66666700 0.33333300 0.33587600 1 Mg Mg3 1 0.00000000 0.00000000 0.50000000 1 Ta Ta4 1 0.33333300 0.66666700 0.17675200 1 Ta Ta5 1 0.66666700 0.33333300 0.82324800 1 O O6 1 0.82790600 0.17209400 0.67542400 1 O O7 1 0.82790600 0.65581200 0.67542400 1 O O8 1 0.34418800 0.17209400 0.67542400 1 O O9 1 0.65581200 0.82790600 0.32457600 1 O O10 1 0.17209400 0.34418800 0.32457600 1 O O11 1 0.17209400 0.82790600 0.32457600 1 O O12 1 0.50000000 0.00000000 0.00000000 1 O O13 1 0.00000000 0.50000000 0.00000000 1 O O14 1 0.50000000 0.50000000 0.00000000 1 " 22089,mp-22089,False,0.034386833863633726,-1.1908917486363633,2002,"# generated using pymatgen data_Hg2Os2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35438853 _cell_length_b 7.35438853 _cell_length_c 7.35438853 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2Os2O7 _chemical_formula_sum 'Hg4 Os4 O14' _cell_volume 281.27084068 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.12500000 0.12500000 0.12500000 1 Hg Hg1 1 0.62500000 0.12500000 0.12500000 1 Hg Hg2 1 0.12500000 0.12500000 0.62500000 1 Hg Hg3 1 0.12500000 0.62500000 0.12500000 1 Os Os4 1 0.62500000 0.62500000 0.62500000 1 Os Os5 1 0.12500000 0.62500000 0.62500000 1 Os Os6 1 0.62500000 0.62500000 0.12500000 1 Os Os7 1 0.62500000 0.12500000 0.62500000 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.25000000 0.25000000 0.25000000 1 O O10 1 0.31158800 0.31158800 0.68841200 1 O O11 1 0.56158800 0.56158800 0.93841200 1 O O12 1 0.68841200 0.31158800 0.68841200 1 O O13 1 0.68841200 0.31158800 0.31158800 1 O O14 1 0.31158800 0.68841200 0.68841200 1 O O15 1 0.31158800 0.68841200 0.31158800 1 O O16 1 0.68841200 0.68841200 0.31158800 1 O O17 1 0.93841200 0.56158800 0.56158800 1 O O18 1 0.56158800 0.93841200 0.93841200 1 O O19 1 0.93841200 0.93841200 0.56158800 1 O O20 1 0.93841200 0.56158800 0.93841200 1 O O21 1 0.56158800 0.93841200 0.56158800 1 " 16690,mp-16690,False,0.0,-1.3276127666284718,2002,"# generated using pymatgen data_K2NdP2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94957200 _cell_length_b 9.22699800 _cell_length_c 21.42024334 _cell_angle_alpha 70.27729338 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2NdP2S7 _chemical_formula_sum 'K8 Nd4 P8 S28' _cell_volume 1292.96854212 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.98713800 0.75267000 0.49034100 1 K K1 1 0.48713800 0.24733000 0.00965900 1 K K2 1 0.01286200 0.24733000 0.50965900 1 K K3 1 0.51286200 0.75267000 0.99034100 1 K K4 1 0.54250100 0.16217700 0.68352700 1 K K5 1 0.04250100 0.83782300 0.81647300 1 K K6 1 0.45749900 0.83782300 0.31647300 1 K K7 1 0.95749900 0.16217700 0.18352700 1 Nd Nd8 1 0.96708000 0.34138600 0.84886700 1 Nd Nd9 1 0.46708000 0.65861400 0.65113300 1 Nd Nd10 1 0.03292000 0.65861400 0.15113300 1 Nd Nd11 1 0.53292000 0.34138600 0.34886700 1 P P12 1 0.48926500 0.96298700 0.45579200 1 P P13 1 0.51073500 0.03701300 0.54420800 1 P P14 1 0.01073500 0.96298700 0.95579200 1 P P15 1 0.98926500 0.03701300 0.04420800 1 P P16 1 0.98744900 0.56906900 0.32884200 1 P P17 1 0.48744900 0.43093100 0.17115800 1 P P18 1 0.01255100 0.43093100 0.67115800 1 P P19 1 0.51255100 0.56906900 0.82884200 1 S S20 1 0.53654200 0.26796200 0.50598800 1 S S21 1 0.03654200 0.73203800 0.99401200 1 S S22 1 0.46345800 0.73203800 0.49401200 1 S S23 1 0.96345800 0.26796200 0.00598800 1 S S24 1 0.75910500 0.92326100 0.09710900 1 S S25 1 0.25910500 0.07673900 0.40289100 1 S S26 1 0.24089500 0.07673900 0.90289100 1 S S27 1 0.74089500 0.92326100 0.59710900 1 S S28 1 0.73256700 0.04434200 0.40159900 1 S S29 1 0.76743300 0.04434200 0.90159900 1 S S30 1 0.23256700 0.95565800 0.09840100 1 S S31 1 0.26743300 0.95565800 0.59840100 1 S S32 1 0.77606200 0.49119900 0.61063900 1 S S33 1 0.27606200 0.50880100 0.88936100 1 S S34 1 0.22393800 0.50880100 0.38936100 1 S S35 1 0.72393800 0.49119900 0.11063900 1 S S36 1 0.74170100 0.56380500 0.88960000 1 S S37 1 0.24170100 0.43619500 0.61040000 1 S S38 1 0.25829900 0.43619500 0.11040000 1 S S39 1 0.75829900 0.56380500 0.38960000 1 S S40 1 0.52546800 0.21745300 0.24142800 1 S S41 1 0.02546800 0.78254700 0.25857200 1 S S42 1 0.47453200 0.78254700 0.75857200 1 S S43 1 0.97453200 0.21745300 0.74142800 1 S S44 1 0.57900800 0.41809000 0.77927900 1 S S45 1 0.07900800 0.58191000 0.72072100 1 S S46 1 0.42099200 0.58191000 0.22072100 1 S S47 1 0.92099200 0.41809000 0.27927900 1 " 560376,mp-560376,False,0.0,-1.5012785548684213,2002,"# generated using pymatgen data_RbV2I3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.69127550 _cell_length_b 9.69127550 _cell_length_c 9.69127550 _cell_angle_alpha 130.14332698 _cell_angle_beta 113.78081075 _cell_angle_gamma 87.25214597 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbV2I3O13 _chemical_formula_sum 'Rb2 V4 I6 O26' _cell_volume 606.76833163 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.14084300 0.05594900 0.69679100 1 Rb Rb1 1 0.85915700 0.55594900 0.91510600 1 V V2 1 0.88870400 0.15768300 0.30359400 1 V V3 1 0.35408900 0.65768300 0.26897900 1 V V4 1 0.11129600 0.41489000 0.26897900 1 V V5 1 0.64591100 0.91489000 0.30359400 1 I I6 1 0.23466400 0.04646900 0.29952600 1 I I7 1 0.24694300 0.54646900 0.81180500 1 I I8 1 0.52771700 0.28130200 0.30901900 1 I I9 1 0.47228300 0.78130200 0.75358600 1 I I10 1 0.75305700 0.56486200 0.29952600 1 I I11 1 0.76533600 0.06486200 0.81180500 1 O O12 1 0.44612500 0.71167500 0.95980700 1 O O13 1 0.73495600 0.95669100 0.19164800 1 O O14 1 0.59027800 0.48745600 0.57773400 1 O O15 1 0.47288400 0.80399200 0.57404400 1 O O16 1 0.28300900 0.48435200 0.97108000 1 O O17 1 0.72994700 0.30399200 0.33110700 1 O O18 1 0.69466400 0.26915700 0.90219200 1 O O19 1 0.50000000 0.82915200 0.32915200 1 O O20 1 0.98672800 0.18807100 0.97108000 1 O O21 1 0.55387500 0.51368200 0.26555000 1 O O22 1 0.26504400 0.45669100 0.22173500 1 O O23 1 0.21246700 0.76070700 0.27565900 1 O O24 1 0.30533600 0.20752800 0.57449300 1 O O25 1 0.78753300 0.06319200 0.54824100 1 O O26 1 0.00000000 0.32915200 0.32915200 1 O O27 1 0.01495100 0.56319200 0.27565900 1 O O28 1 0.25186800 0.21167500 0.26555000 1 O O29 1 0.01327200 0.98435200 0.20134300 1 O O30 1 0.86696500 0.76915700 0.57449300 1 O O31 1 0.13303500 0.70752800 0.90219200 1 O O32 1 0.74813200 0.01368200 0.95980700 1 O O33 1 0.40972200 0.98745600 0.89717800 1 O O34 1 0.52711600 0.10116000 0.33110700 1 O O35 1 0.98504900 0.26070700 0.54824100 1 O O36 1 0.27005300 0.60116000 0.57404400 1 O O37 1 0.71699100 0.68807100 0.20134300 1 " 30086,mp-30086,False,0.0,-1.420285853,2002,"# generated using pymatgen data_GeCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02817800 _cell_length_b 10.58365000 _cell_length_c 10.67445892 _cell_angle_alpha 77.16748559 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GeCl4 _chemical_formula_sum 'Ge4 Cl16' _cell_volume 774.17503521 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.07303800 0.25199200 0.85925400 1 Ge Ge1 1 0.57303800 0.74800800 0.64074600 1 Ge Ge2 1 0.92696200 0.74800800 0.14074600 1 Ge Ge3 1 0.42696200 0.25199200 0.35925400 1 Cl Cl4 1 0.36001400 0.19731000 0.91019800 1 Cl Cl5 1 0.86001400 0.80269000 0.58980200 1 Cl Cl6 1 0.63998600 0.80269000 0.08980200 1 Cl Cl7 1 0.13998600 0.19731000 0.41019800 1 Cl Cl8 1 0.56844000 0.29893100 0.51989800 1 Cl Cl9 1 0.06844000 0.70106900 0.98010200 1 Cl Cl10 1 0.43156000 0.70106900 0.48010200 1 Cl Cl11 1 0.93156000 0.29893100 0.01989800 1 Cl Cl12 1 0.42912100 0.41685300 0.20200800 1 Cl Cl13 1 0.92912100 0.58314700 0.29799200 1 Cl Cl14 1 0.57087900 0.58314700 0.79799200 1 Cl Cl15 1 0.07087900 0.41685300 0.70200800 1 Cl Cl16 1 0.57131800 0.09500800 0.30447800 1 Cl Cl17 1 0.07131800 0.90499200 0.19552200 1 Cl Cl18 1 0.42868200 0.90499200 0.69552200 1 Cl Cl19 1 0.92868200 0.09500800 0.80447800 1 " 697948,mp-697948,False,0.0,-0.3330135295131844,2002,"# generated using pymatgen data_Cs4Mg3H10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97597705 _cell_length_b 7.97597705 _cell_length_c 13.80872300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.72841968 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Mg3H10 _chemical_formula_sum 'Cs8 Mg6 H20' _cell_volume 634.79560484 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75333100 0.24666900 0.89492400 1 Cs Cs1 1 0.24666900 0.75333100 0.10507600 1 Cs Cs2 1 0.74666900 0.25333100 0.39492400 1 Cs Cs3 1 0.25333100 0.74666900 0.60507600 1 Cs Cs4 1 0.95258700 0.04741300 0.63892600 1 Cs Cs5 1 0.04741300 0.95258700 0.36107400 1 Cs Cs6 1 0.54741300 0.45258700 0.13892600 1 Cs Cs7 1 0.45258700 0.54741300 0.86107400 1 Mg Mg8 1 0.61628400 0.38371600 0.65701700 1 Mg Mg9 1 0.38371600 0.61628400 0.34298300 1 Mg Mg10 1 0.88371600 0.11628400 0.15701700 1 Mg Mg11 1 0.11628400 0.88371600 0.84298300 1 Mg Mg12 1 0.50000000 0.50000000 0.50000000 1 Mg Mg13 1 0.00000000 0.00000000 0.00000000 1 H H14 1 0.39164500 0.19873600 0.53924500 1 H H15 1 0.19873600 0.39164500 0.46075500 1 H H16 1 0.69873600 0.89164500 0.03924500 1 H H17 1 0.89164500 0.69873600 0.96075500 1 H H18 1 0.60835500 0.80126400 0.46075500 1 H H19 1 0.80126400 0.60835500 0.53924500 1 H H20 1 0.30126400 0.10835500 0.96075500 1 H H21 1 0.10835500 0.30126400 0.03924500 1 H H22 1 0.74508800 0.25491200 0.65107700 1 H H23 1 0.25491200 0.74508800 0.34892300 1 H H24 1 0.75491200 0.24508800 0.15107700 1 H H25 1 0.24508800 0.75491200 0.84892300 1 H H26 1 0.97526500 0.02473500 0.85944100 1 H H27 1 0.02473500 0.97526500 0.14055900 1 H H28 1 0.52473500 0.47526500 0.35944100 1 H H29 1 0.47526500 0.52473500 0.64055900 1 H H30 1 0.35376000 0.14624000 0.75000000 1 H H31 1 0.14624000 0.35376000 0.25000000 1 H H32 1 0.64624000 0.85376000 0.25000000 1 H H33 1 0.85376000 0.64624000 0.75000000 1 " 1193651,mp-1193651,False,0.27576297349999823,-1.0166400306666674,2002,"# generated using pymatgen data_LuI3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15030100 _cell_length_b 7.53246097 _cell_length_c 9.43789403 _cell_angle_alpha 80.33672002 _cell_angle_beta 85.41473231 _cell_angle_gamma 72.16113715 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuI3O11 _chemical_formula_sum 'Lu2 I6 O22' _cell_volume 476.79390000 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.76212600 0.85133400 0.33152800 1 Lu Lu1 1 0.23787400 0.14866600 0.66847200 1 I I2 1 0.76573400 0.09739800 0.64065100 1 I I3 1 0.23426600 0.90260200 0.35934900 1 I I4 1 0.60205400 0.65159700 0.69691500 1 I I5 1 0.39794600 0.34840300 0.30308500 1 I I6 1 0.82840300 0.24458900 0.01772200 1 I I7 1 0.17159700 0.75541100 0.98227800 1 O O8 1 0.89941800 0.26934100 0.64138100 1 O O9 1 0.10058200 0.73065900 0.35861900 1 O O10 1 0.80044600 0.07834100 0.44731000 1 O O11 1 0.19955400 0.92165900 0.55269000 1 O O12 1 0.51394900 0.25937400 0.61973900 1 O O13 1 0.48605100 0.74062600 0.38026100 1 O O14 1 0.78450700 0.71175700 0.56092800 1 O O15 1 0.21549300 0.28824300 0.43907200 1 O O16 1 0.50648000 0.90063800 0.72755900 1 O O17 1 0.49352000 0.09936200 0.27244100 1 O O18 1 0.76716500 0.56104400 0.84606100 1 O O19 1 0.23283500 0.43895600 0.15393900 1 O O20 1 0.90980500 0.01549800 0.14753800 1 O O21 1 0.09019500 0.98450200 0.85246200 1 O O22 1 0.65769300 0.18399100 0.91773000 1 O O23 1 0.34230700 0.81600900 0.08227000 1 O O24 1 0.67392900 0.39224400 0.14512000 1 O O25 1 0.32607100 0.60775600 0.85488000 1 O O26 1 0.73872900 0.80004400 0.10299900 1 O O27 1 0.26127100 0.19995600 0.89700100 1 O O28 1 0.85503700 0.52780900 0.31658300 1 O O29 1 0.14496300 0.47219100 0.68341700 1 " 1198357,mp-1198357,False,0.13861421799999718,-1.692187282000001,2002,"# generated using pymatgen data_Ba3Mo2(IO9)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05474900 _cell_length_b 7.38700636 _cell_length_c 22.90496348 _cell_angle_alpha 87.83645069 _cell_angle_beta 83.66498305 _cell_angle_gamma 69.99282682 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Mo2(IO9)2 _chemical_formula_sum 'Ba6 Mo4 I4 O36' _cell_volume 798.73668931 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.47388400 0.00000000 0.00000000 1 Ba Ba1 1 0.22388400 0.50000000 0.50000000 1 Ba Ba2 1 0.71814600 0.78705300 0.19224500 1 Ba Ba3 1 0.69744300 0.21294700 0.80775500 1 Ba Ba4 1 0.25519800 0.71294700 0.69224500 1 Ba Ba5 1 0.66039100 0.28705300 0.30775500 1 Mo Mo6 1 0.57128100 0.40813800 0.09505700 1 Mo Mo7 1 0.07447600 0.59186200 0.90494300 1 Mo Mo8 1 0.72941900 0.09186200 0.59505700 1 Mo Mo9 1 0.41633800 0.90813800 0.40494300 1 I I10 1 0.13450900 0.21969500 0.16124800 1 I I11 1 0.51545200 0.78030500 0.83875200 1 I I12 1 0.10420400 0.28030500 0.66124800 1 I I13 1 0.04575800 0.71969500 0.33875200 1 O O14 1 0.56816100 0.64670500 0.09538200 1 O O15 1 0.31024800 0.35329500 0.90461800 1 O O16 1 0.96486500 0.85329500 0.59538200 1 O O17 1 0.41354300 0.14670500 0.40461800 1 O O18 1 0.50491800 0.37194700 0.02459300 1 O O19 1 0.90145800 0.62805300 0.97540700 1 O O20 1 0.62686500 0.12805300 0.52459300 1 O O21 1 0.27951100 0.87194700 0.47540700 1 O O22 1 0.50254500 0.12480100 0.12044600 1 O O23 1 0.74779200 0.87519900 0.87955400 1 O O24 1 0.37734600 0.37519900 0.62044600 1 O O25 1 0.37299100 0.62480100 0.37955400 1 O O26 1 0.19904300 0.46823700 0.14428500 1 O O27 1 0.81156500 0.53176300 0.85571500 1 O O28 1 0.41728000 0.03176300 0.64428500 1 O O29 1 0.09332900 0.96823700 0.35571500 1 O O30 1 0.97942100 0.24791700 0.08362900 1 O O31 1 0.31096800 0.75208300 0.91637100 1 O O32 1 0.97733900 0.25208300 0.58362900 1 O O33 1 0.81305000 0.74791700 0.41637100 1 O O34 1 0.10712300 0.97644900 0.16883200 1 O O35 1 0.25240300 0.02355100 0.83116800 1 O O36 1 0.83357100 0.52355100 0.66883200 1 O O37 1 0.02595500 0.47644900 0.33116800 1 O O38 1 0.24972600 0.19890700 0.23560600 1 O O39 1 0.68423900 0.80109300 0.76439400 1 O O40 1 0.19863300 0.30109300 0.73560600 1 O O41 1 0.23533200 0.69890700 0.26439400 1 O O42 1 0.99785500 0.91780400 0.04047500 1 O O43 1 0.95613400 0.08219600 0.95952500 1 O O44 1 0.66565900 0.58219600 0.54047500 1 O O45 1 0.78833000 0.41780400 0.45952500 1 O O46 1 0.75300900 0.36876600 0.18580500 1 O O47 1 0.30758100 0.63123400 0.81419500 1 O O48 1 0.87177500 0.13123400 0.68580500 1 O O49 1 0.68881400 0.86876600 0.31419500 1 " 568433,mp-568433,False,0.21325677035714286,-0.2726300739285707,2002,"# generated using pymatgen data_Hg2C(NCl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.16466300 _cell_length_b 8.26383100 _cell_length_c 8.41511016 _cell_angle_alpha 72.73629702 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2C(NCl)2 _chemical_formula_sum 'Hg8 C4 N8 Cl8' _cell_volume 608.60835351 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.50000000 0.50000000 0.50000000 1 Hg Hg1 1 0.81939800 0.88160900 0.23154700 1 Hg Hg2 1 0.18060200 0.11839100 0.76845300 1 Hg Hg3 1 0.00000000 0.50000000 0.00000000 1 Hg Hg4 1 0.68060200 0.88160900 0.73154700 1 Hg Hg5 1 0.31939800 0.11839100 0.26845300 1 Hg Hg6 1 0.00000000 0.50000000 0.50000000 1 Hg Hg7 1 0.50000000 0.50000000 0.00000000 1 C C8 1 0.58877400 0.13235200 0.08442200 1 C C9 1 0.41122600 0.86764800 0.91557800 1 C C10 1 0.91122600 0.13235200 0.58442200 1 C C11 1 0.08877400 0.86764800 0.41557800 1 N N12 1 0.49247600 0.23296600 0.10489900 1 N N13 1 0.67264000 0.03027700 0.05808400 1 N N14 1 0.32736000 0.96972300 0.94191600 1 N N15 1 0.99247600 0.76703400 0.39510100 1 N N16 1 0.17264000 0.96972300 0.44191600 1 N N17 1 0.82736000 0.03027700 0.55808400 1 N N18 1 0.50752400 0.76703400 0.89510100 1 N N19 1 0.00752400 0.23296600 0.60489900 1 Cl Cl20 1 0.75371100 0.51978300 0.25777100 1 Cl Cl21 1 0.97858200 0.80041000 0.93208800 1 Cl Cl22 1 0.52141800 0.80041000 0.43208800 1 Cl Cl23 1 0.74628900 0.51978300 0.75777100 1 Cl Cl24 1 0.47858200 0.19959000 0.56791200 1 Cl Cl25 1 0.24628900 0.48021700 0.74222900 1 Cl Cl26 1 0.02141800 0.19959000 0.06791200 1 Cl Cl27 1 0.25371100 0.48021700 0.24222900 1 " 3255,mp-3255,False,0.016462502500002252,-1.6830108469444447,2002,"# generated using pymatgen data_SrCu2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.56335100 _cell_length_b 3.97483400 _cell_length_c 11.57233200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu2O3 _chemical_formula_sum 'Sr2 Cu4 O6' _cell_volume 163.90737098 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.48314200 0.50000000 0.50000000 1 Sr Sr1 1 0.51685800 0.00000000 0.00000000 1 Cu Cu2 1 0.01244000 0.50000000 0.83498700 1 Cu Cu3 1 0.98756000 0.00000000 0.66501300 1 Cu Cu4 1 0.01244000 0.50000000 0.16501300 1 Cu Cu5 1 0.98756000 0.00000000 0.33498700 1 O O6 1 0.96766800 0.00000000 0.50000000 1 O O7 1 0.03233200 0.50000000 0.00000000 1 O O8 1 0.99109700 0.50000000 0.32977400 1 O O9 1 0.99109700 0.50000000 0.67022600 1 O O10 1 0.00890300 0.00000000 0.82977400 1 O O11 1 0.00890300 0.00000000 0.17022600 1 " 7194,mp-7194,False,0.0,-0.8271854075,2002,"# generated using pymatgen data_TbCuAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91378700 _cell_length_b 3.91378700 _cell_length_c 9.92327100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCuAs2 _chemical_formula_sum 'Tb2 Cu2 As4' _cell_volume 152.00197281 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.50000000 0.76188600 1 Tb Tb1 1 0.50000000 0.00000000 0.23811400 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 As As4 1 0.00000000 0.00000000 0.00000000 1 As As5 1 0.50000000 0.50000000 0.00000000 1 As As6 1 0.00000000 0.50000000 0.34011300 1 As As7 1 0.50000000 0.00000000 0.65988700 1 " 20771,mp-20771,False,0.007363183999999023,-0.3921332509999999,2002,"# generated using pymatgen data_Eu(ZnGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17546588 _cell_length_b 6.17546588 _cell_length_c 6.17546588 _cell_angle_alpha 138.82313498 _cell_angle_beta 138.82313498 _cell_angle_gamma 59.64463899 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(ZnGe)2 _chemical_formula_sum 'Eu1 Zn2 Ge2' _cell_volume 101.06537840 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.25000000 0.75000000 0.50000000 1 Zn Zn2 1 0.75000000 0.25000000 0.50000000 1 Ge Ge3 1 0.61843000 0.61843000 0.00000000 1 Ge Ge4 1 0.38157000 0.38157000 0.00000000 1 " 22115,mp-22115,False,0.0,-1.0708210741666673,2002,"# generated using pymatgen data_TbSbRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57451200 _cell_length_b 7.20177900 _cell_length_c 7.88180600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbSbRh _chemical_formula_sum 'Tb4 Sb4 Rh4' _cell_volume 259.66313871 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.25000000 0.50807500 0.20227600 1 Tb Tb1 1 0.75000000 0.49192500 0.79772400 1 Tb Tb2 1 0.25000000 0.00807500 0.29772400 1 Tb Tb3 1 0.75000000 0.99192500 0.70227600 1 Sb Sb4 1 0.25000000 0.19546200 0.90843600 1 Sb Sb5 1 0.75000000 0.30453800 0.40843600 1 Sb Sb6 1 0.25000000 0.69546200 0.59156400 1 Sb Sb7 1 0.75000000 0.80453800 0.09156400 1 Rh Rh8 1 0.75000000 0.19441900 0.08192500 1 Rh Rh9 1 0.25000000 0.30558100 0.58192500 1 Rh Rh10 1 0.75000000 0.69441900 0.41807500 1 Rh Rh11 1 0.25000000 0.80558100 0.91807500 1 " 1198227,mp-1198227,False,0.0,-0.4189291184913788,2002,"# generated using pymatgen data_CsH5N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23713600 _cell_length_b 8.58365200 _cell_length_c 10.20881000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsH5N2 _chemical_formula_sum 'Cs4 H20 N8' _cell_volume 458.92432215 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.24239200 0.57669100 1 Cs Cs1 1 0.75000000 0.74239200 0.92330900 1 Cs Cs2 1 0.25000000 0.75760800 0.42330900 1 Cs Cs3 1 0.25000000 0.25760800 0.07669100 1 H H4 1 0.75000000 0.26100600 0.87272700 1 H H5 1 0.75000000 0.76100600 0.62727300 1 H H6 1 0.25000000 0.73899400 0.12727300 1 H H7 1 0.25000000 0.23899400 0.37272700 1 H H8 1 0.75000000 0.10847300 0.96351600 1 H H9 1 0.75000000 0.60847300 0.53648400 1 H H10 1 0.25000000 0.89152700 0.03648400 1 H H11 1 0.25000000 0.39152700 0.46351600 1 H H12 1 0.75000000 0.08954300 0.26175200 1 H H13 1 0.75000000 0.58954300 0.23824800 1 H H14 1 0.25000000 0.91045700 0.73824800 1 H H15 1 0.25000000 0.41045700 0.76175200 1 H H16 1 0.58845600 0.93329300 0.21501400 1 H H17 1 0.91154400 0.43329300 0.28498600 1 H H18 1 0.08845600 0.06670700 0.78498600 1 H H19 1 0.41154400 0.56670700 0.71501400 1 H H20 1 0.41154400 0.06670700 0.78498600 1 H H21 1 0.08845600 0.56670700 0.71501400 1 H H22 1 0.91154400 0.93329300 0.21501400 1 H H23 1 0.58845600 0.43329300 0.28498600 1 N N24 1 0.75000000 0.14140900 0.86639200 1 N N25 1 0.75000000 0.64140900 0.63360800 1 N N26 1 0.25000000 0.85859100 0.13360800 1 N N27 1 0.25000000 0.35859100 0.36639200 1 N N28 1 0.75000000 0.47002300 0.23280400 1 N N29 1 0.75000000 0.97002300 0.26719600 1 N N30 1 0.25000000 0.52997700 0.76719600 1 N N31 1 0.25000000 0.02997700 0.73280400 1 " 7193,mp-7193,False,0.0,-3.7243125686363627,2002,"# generated using pymatgen data_Lu2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57873502 _cell_length_b 5.57873502 _cell_length_c 4.76268296 _cell_angle_alpha 82.60929625 _cell_angle_beta 82.60929625 _cell_angle_gamma 105.30992401 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2Si2O7 _chemical_formula_sum 'Lu2 Si2 O7' _cell_volume 139.71398259 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.30857400 0.69142600 0.00000000 1 Lu Lu1 1 0.69142600 0.30857400 0.00000000 1 Si Si2 1 0.77940600 0.77940600 0.40984000 1 Si Si3 1 0.22059400 0.22059400 0.59016000 1 O O4 1 0.38816900 0.08329400 0.78264400 1 O O5 1 0.91670600 0.61183100 0.21735600 1 O O6 1 0.61183100 0.91670600 0.21735600 1 O O7 1 0.08329400 0.38816900 0.78264400 1 O O8 1 0.00000000 0.00000000 0.50000000 1 O O9 1 0.38609800 0.38609800 0.28360500 1 O O10 1 0.61390200 0.61390200 0.71639500 1 " 542045,mp-542045,False,0.0,-1.9913406431169869,2002,"# generated using pymatgen data_UTlH(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.40283000 _cell_length_b 8.56306900 _cell_length_c 12.74207191 _cell_angle_alpha 52.86295401 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UTlH(SeO4)2 _chemical_formula_sum 'U4 Tl4 H4 Se8 O32' _cell_volume 904.86726671 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.29075000 0.18973100 0.18447300 1 U U1 1 0.79075000 0.81026900 0.31552700 1 U U2 1 0.70925000 0.81026900 0.81552700 1 U U3 1 0.20925000 0.18973100 0.68447300 1 Tl Tl4 1 0.05171900 0.73318700 0.04596400 1 Tl Tl5 1 0.55171900 0.26681300 0.45403600 1 Tl Tl6 1 0.94828100 0.26681300 0.95403600 1 Tl Tl7 1 0.44828100 0.73318700 0.54596400 1 H H8 1 0.35446600 0.59031900 0.16875500 1 H H9 1 0.85446600 0.40968100 0.33124500 1 H H10 1 0.64553400 0.40968100 0.83124500 1 H H11 1 0.14553400 0.59031900 0.66875500 1 Se Se12 1 0.47351100 0.80798400 0.18532700 1 Se Se13 1 0.97351100 0.19201600 0.31467300 1 Se Se14 1 0.52648900 0.19201600 0.81467300 1 Se Se15 1 0.02648900 0.80798400 0.68532700 1 Se Se16 1 0.62213200 0.29025800 0.09483200 1 Se Se17 1 0.12213200 0.70974200 0.40516800 1 Se Se18 1 0.37786800 0.70974200 0.90516800 1 Se Se19 1 0.87786800 0.29025800 0.59483200 1 O O20 1 0.36869400 0.60358500 0.24134400 1 O O21 1 0.86869400 0.39641500 0.25865600 1 O O22 1 0.63130600 0.39641500 0.75865600 1 O O23 1 0.13130600 0.60358500 0.74134400 1 O O24 1 0.39539000 0.88578100 0.26412000 1 O O25 1 0.89539000 0.11421900 0.23588000 1 O O26 1 0.60461000 0.11421900 0.73588000 1 O O27 1 0.10461000 0.88578100 0.76412000 1 O O28 1 0.46669400 0.28782000 0.04495000 1 O O29 1 0.96669400 0.71218000 0.45505000 1 O O30 1 0.53330600 0.71218000 0.95505000 1 O O31 1 0.03330600 0.28782000 0.54495000 1 O O32 1 0.67497600 0.06961100 0.13294400 1 O O33 1 0.17497600 0.93038900 0.36705600 1 O O34 1 0.32502400 0.93038900 0.86705600 1 O O35 1 0.82502400 0.06961100 0.63294400 1 O O36 1 0.30309400 0.54923600 0.05638100 1 O O37 1 0.80309400 0.45076400 0.44361900 1 O O38 1 0.69690600 0.45076400 0.94361900 1 O O39 1 0.19690600 0.54923600 0.55638100 1 O O40 1 0.09911500 0.32491200 0.21052400 1 O O41 1 0.59911500 0.67508800 0.28947600 1 O O42 1 0.90088500 0.67508800 0.78947600 1 O O43 1 0.40088500 0.32491200 0.71052400 1 O O44 1 0.39341800 0.18900000 0.30157000 1 O O45 1 0.89341800 0.81100000 0.19843000 1 O O46 1 0.60658200 0.81100000 0.69843000 1 O O47 1 0.10658200 0.18900000 0.80157000 1 O O48 1 0.19819700 0.18010200 0.06674200 1 O O49 1 0.69819700 0.81989800 0.43325800 1 O O50 1 0.80180300 0.81989800 0.93325800 1 O O51 1 0.30180300 0.18010200 0.56674200 1 " 1105718,mp-1105718,False,0.020718875250006263,-1.3448346740000006,2002,"# generated using pymatgen data_NiBiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45835300 _cell_length_b 5.72499110 _cell_length_c 7.84557492 _cell_angle_alpha 92.22669738 _cell_angle_beta 90.36464566 _cell_angle_gamma 91.89383067 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiBiO3 _chemical_formula_sum 'Ni4 Bi4 O12' _cell_volume 244.84043237 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.50000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.50000000 0.00000000 1 Ni Ni2 1 0.50000000 0.00000000 0.50000000 1 Ni Ni3 1 0.00000000 0.50000000 0.50000000 1 Bi Bi4 1 0.98873900 0.94086000 0.77090900 1 Bi Bi5 1 0.01126100 0.05914000 0.22909100 1 Bi Bi6 1 0.49024700 0.56109000 0.27867600 1 Bi Bi7 1 0.50975300 0.43891000 0.72132400 1 O O8 1 0.14161200 0.53889300 0.74880600 1 O O9 1 0.85838800 0.46110700 0.25119400 1 O O10 1 0.60827300 0.92438200 0.24166100 1 O O11 1 0.39172700 0.07561800 0.75833900 1 O O12 1 0.16704000 0.82881300 0.02978600 1 O O13 1 0.83296000 0.17118700 0.97021400 1 O O14 1 0.68553500 0.66714500 0.91224500 1 O O15 1 0.31446500 0.33285500 0.08775500 1 O O16 1 0.78654500 0.22642400 0.58744400 1 O O17 1 0.21345500 0.77357600 0.41255600 1 O O18 1 0.32713700 0.31311200 0.45720600 1 O O19 1 0.67286300 0.68688800 0.54279400 1 " 556389,mp-556389,False,0.003007575576923216,-2.0786693643589738,2002,"# generated using pymatgen data_UTl2(TeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59127700 _cell_length_b 8.18817315 _cell_length_c 9.14551398 _cell_angle_alpha 92.89596878 _cell_angle_beta 107.95298445 _cell_angle_gamma 108.53444371 _symmetry_Int_Tables_number 1 _chemical_formula_structural UTl2(TeO4)2 _chemical_formula_sum 'U2 Tl4 Te4 O16' _cell_volume 505.74721035 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.11218900 0.94017600 0.71438600 1 U U1 1 0.88781100 0.05982400 0.28561400 1 Tl Tl2 1 0.03174100 0.41787300 0.68599000 1 Tl Tl3 1 0.29676600 0.42518500 0.09613400 1 Tl Tl4 1 0.70323400 0.57481500 0.90386600 1 Tl Tl5 1 0.96825900 0.58212700 0.31401000 1 Te Te6 1 0.39450900 0.28860300 0.48776000 1 Te Te7 1 0.60549100 0.71139700 0.51224000 1 Te Te8 1 0.66301200 0.09819700 0.86847400 1 Te Te9 1 0.33698800 0.90180300 0.13152600 1 O O10 1 0.58325300 0.89192400 0.11945500 1 O O11 1 0.41674700 0.10807600 0.88054500 1 O O12 1 0.42221800 0.49495100 0.61412100 1 O O13 1 0.21724600 0.80486600 0.62323900 1 O O14 1 0.18161600 0.29408600 0.30983600 1 O O15 1 0.99177600 0.91802500 0.19923500 1 O O16 1 0.57778200 0.50504900 0.38587900 1 O O17 1 0.16420500 0.78673400 0.92877900 1 O O18 1 0.83579500 0.21326600 0.07122100 1 O O19 1 0.29271000 0.70954200 0.23797300 1 O O20 1 0.81838400 0.70591400 0.69016400 1 O O21 1 0.70729000 0.29045800 0.76202700 1 O O22 1 0.17236800 0.13865400 0.54855800 1 O O23 1 0.00822400 0.08197500 0.80076500 1 O O24 1 0.78275400 0.19513400 0.37676100 1 O O25 1 0.82763200 0.86134600 0.45144200 1 " 16560,mp-16560,False,0.0,-1.7281393940468748,2002,"# generated using pymatgen data_KEr2CuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28608858 _cell_length_b 7.28608858 _cell_length_c 14.30799600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.41208461 _symmetry_Int_Tables_number 1 _chemical_formula_structural KEr2CuSe4 _chemical_formula_sum 'K2 Er4 Cu2 Se8' _cell_volume 409.09905695 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.11284600 0.88715400 0.25000000 1 K K1 1 0.88715400 0.11284600 0.75000000 1 Er Er2 1 0.36592300 0.63407700 0.43486500 1 Er Er3 1 0.63407700 0.36592300 0.56513500 1 Er Er4 1 0.63407700 0.36592300 0.93486500 1 Er Er5 1 0.36592300 0.63407700 0.06513500 1 Cu Cu6 1 0.83946800 0.16053200 0.25000000 1 Cu Cu7 1 0.16053200 0.83946800 0.75000000 1 Se Se8 1 0.56385200 0.43614800 0.75000000 1 Se Se9 1 0.43614800 0.56385200 0.25000000 1 Se Se10 1 0.26477400 0.73522600 0.88946800 1 Se Se11 1 0.73522600 0.26477400 0.11053200 1 Se Se12 1 0.73522600 0.26477400 0.38946800 1 Se Se13 1 0.26477400 0.73522600 0.61053200 1 Se Se14 1 0.00000000 0.00000000 0.00000000 1 Se Se15 1 0.00000000 0.00000000 0.50000000 1 " 7176,mp-7176,False,0.0,-2.041055389296875,2002,"# generated using pymatgen data_RbLaSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40321855 _cell_length_b 8.40321855 _cell_length_c 8.40321880 _cell_angle_alpha 30.92573163 _cell_angle_beta 30.92573163 _cell_angle_gamma 30.92573385 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLaSe2 _chemical_formula_sum 'Rb1 La1 Se2' _cell_volume 139.01784403 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.23369500 0.23369500 0.23369500 1 Se Se3 1 0.76630500 0.76630500 0.76630500 1 " 19488,mp-19488,False,0.0,-2.5132519012323673,2002,"# generated using pymatgen data_Rb2MnSO4F3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.36641800 _cell_length_b 7.48220600 _cell_length_c 8.94542962 _cell_angle_alpha 86.77934558 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2MnSO4F3 _chemical_formula_sum 'Rb8 Mn4 S4 O16 F12' _cell_volume 759.57036165 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.19131400 0.29949300 0.67220400 1 Rb Rb1 1 0.69131400 0.70050700 0.82779600 1 Rb Rb2 1 0.80868600 0.70050700 0.32779600 1 Rb Rb3 1 0.30868600 0.29949300 0.17220400 1 Rb Rb4 1 0.30925500 0.80827800 0.83240000 1 Rb Rb5 1 0.80925500 0.19172200 0.66760000 1 Rb Rb6 1 0.69074500 0.19172200 0.16760000 1 Rb Rb7 1 0.19074500 0.80827800 0.33240000 1 Mn Mn8 1 0.50000000 0.00000000 0.50000000 1 Mn Mn9 1 0.00000000 0.00000000 0.00000000 1 Mn Mn10 1 0.50000000 0.50000000 0.50000000 1 Mn Mn11 1 0.00000000 0.50000000 0.00000000 1 S S12 1 0.50170800 0.25270000 0.80308000 1 S S13 1 0.00170800 0.74730000 0.69692000 1 S S14 1 0.49829200 0.74730000 0.19692000 1 S S15 1 0.99829200 0.25270000 0.30308000 1 O O16 1 0.40267600 0.18076100 0.89359000 1 O O17 1 0.90267600 0.81923900 0.60641000 1 O O18 1 0.59732400 0.81923900 0.10641000 1 O O19 1 0.09732400 0.18076100 0.39359000 1 O O20 1 0.59238800 0.33853800 0.89169000 1 O O21 1 0.09238800 0.66146200 0.60831000 1 O O22 1 0.40761200 0.66146200 0.10831000 1 O O23 1 0.90761200 0.33853800 0.39169000 1 O O24 1 0.44610300 0.39495100 0.69204600 1 O O25 1 0.94610300 0.60504900 0.80795400 1 O O26 1 0.55389700 0.60504900 0.30795400 1 O O27 1 0.05389700 0.39495100 0.19204600 1 O O28 1 0.05662100 0.88956000 0.78529700 1 O O29 1 0.55662100 0.11044000 0.71470300 1 O O30 1 0.94337900 0.11044000 0.21470300 1 O O31 1 0.44337900 0.88956000 0.28529700 1 F F32 1 0.34294700 0.52098000 0.44488800 1 F F33 1 0.84294700 0.47902000 0.05511200 1 F F34 1 0.65705300 0.47902000 0.55511200 1 F F35 1 0.15705300 0.52098000 0.94488800 1 F F36 1 0.15861500 0.02304500 0.04568800 1 F F37 1 0.65861500 0.97695500 0.45431200 1 F F38 1 0.84138500 0.97695500 0.95431200 1 F F39 1 0.34138500 0.02304500 0.54568800 1 F F40 1 0.00121100 0.76599600 0.10017300 1 F F41 1 0.50121100 0.23400400 0.39982700 1 F F42 1 0.99878900 0.23400400 0.89982700 1 F F43 1 0.49878900 0.76599600 0.60017300 1 " 16695,mp-16695,False,0.0,-2.5990561850138882,2002,"# generated using pymatgen data_K2ZnP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.98389900 _cell_length_b 7.98389900 _cell_length_c 11.49375000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZnP2O7 _chemical_formula_sum 'K8 Zn4 P8 O28' _cell_volume 732.64200577 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.31551500 0.31551500 0.00000000 1 K K1 1 0.68448500 0.68448500 0.00000000 1 K K2 1 0.81551500 0.18448500 0.50000000 1 K K3 1 0.18448500 0.81551500 0.50000000 1 K K4 1 0.15139800 0.84860200 0.00000000 1 K K5 1 0.65139800 0.65139800 0.50000000 1 K K6 1 0.34860200 0.34860200 0.50000000 1 K K7 1 0.84860200 0.15139800 0.00000000 1 Zn Zn8 1 0.50000000 0.00000000 0.25000000 1 Zn Zn9 1 0.00000000 0.50000000 0.25000000 1 Zn Zn10 1 0.00000000 0.50000000 0.75000000 1 Zn Zn11 1 0.50000000 0.00000000 0.75000000 1 P P12 1 0.86365800 0.86365800 0.71894700 1 P P13 1 0.13634200 0.13634200 0.71894700 1 P P14 1 0.86365800 0.86365800 0.28105300 1 P P15 1 0.36365800 0.63634200 0.21894700 1 P P16 1 0.63634200 0.36365800 0.21894700 1 P P17 1 0.63634200 0.36365800 0.78105300 1 P P18 1 0.36365800 0.63634200 0.78105300 1 P P19 1 0.13634200 0.13634200 0.28105300 1 O O20 1 0.07864700 0.30161500 0.33966500 1 O O21 1 0.92135300 0.69838500 0.33966500 1 O O22 1 0.30161500 0.07864700 0.66033500 1 O O23 1 0.80161500 0.42135300 0.83966500 1 O O24 1 0.19838500 0.57864700 0.83966500 1 O O25 1 0.42135300 0.80161500 0.16033500 1 O O26 1 0.57864700 0.19838500 0.16033500 1 O O27 1 0.69838500 0.92135300 0.66033500 1 O O28 1 0.92135300 0.69838500 0.66033500 1 O O29 1 0.07864700 0.30161500 0.66033500 1 O O30 1 0.69838500 0.92135300 0.33966500 1 O O31 1 0.19838500 0.57864700 0.16033500 1 O O32 1 0.80161500 0.42135300 0.16033500 1 O O33 1 0.57864700 0.19838500 0.83966500 1 O O34 1 0.42135300 0.80161500 0.83966500 1 O O35 1 0.30161500 0.07864700 0.33966500 1 O O36 1 0.86421300 0.86421300 0.85001800 1 O O37 1 0.13578700 0.13578700 0.85001800 1 O O38 1 0.86421300 0.86421300 0.14998200 1 O O39 1 0.36421300 0.63578700 0.35001800 1 O O40 1 0.00000000 0.00000000 0.33181500 1 O O41 1 0.50000000 0.50000000 0.83181500 1 O O42 1 0.50000000 0.50000000 0.16818500 1 O O43 1 0.00000000 0.00000000 0.66818500 1 O O44 1 0.13578700 0.13578700 0.14998200 1 O O45 1 0.36421300 0.63578700 0.64998200 1 O O46 1 0.63578700 0.36421300 0.64998200 1 O O47 1 0.63578700 0.36421300 0.35001800 1 " 683942,mp-683942,False,0.6455777118749975,-1.8371956364322912,2002,"# generated using pymatgen data_BaU(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01791400 _cell_length_b 7.83518900 _cell_length_c 13.82613639 _cell_angle_alpha 72.95345848 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaU(SeO4)2 _chemical_formula_sum 'Ba4 U4 Se8 O32' _cell_volume 933.99533452 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.93110400 0.32480700 0.18591700 1 Ba Ba1 1 0.56889600 0.32480700 0.68591700 1 Ba Ba2 1 0.06889600 0.67519300 0.81408300 1 Ba Ba3 1 0.43110400 0.67519300 0.31408300 1 U U4 1 0.09000800 0.23627500 0.71129400 1 U U5 1 0.90999200 0.76372500 0.28870600 1 U U6 1 0.40999200 0.23627500 0.21129400 1 U U7 1 0.59000800 0.76372500 0.78870600 1 Se Se8 1 0.20929200 0.95909300 0.11622200 1 Se Se9 1 0.70929200 0.04090700 0.38377800 1 Se Se10 1 0.08378100 0.34522800 0.44369500 1 Se Se11 1 0.41621900 0.34522800 0.94369500 1 Se Se12 1 0.58378100 0.65477200 0.05630500 1 Se Se13 1 0.91621900 0.65477200 0.55630500 1 Se Se14 1 0.29070800 0.95909300 0.61622200 1 Se Se15 1 0.79070800 0.04090700 0.88377800 1 O O16 1 0.51934500 0.28105200 0.05712600 1 O O17 1 0.05261300 0.54665600 0.01644600 1 O O18 1 0.44738700 0.54665600 0.51644600 1 O O19 1 0.10537900 0.94362900 0.63558500 1 O O20 1 0.18778200 0.16679200 0.14105500 1 O O21 1 0.39462100 0.94362900 0.13558500 1 O O22 1 0.14840400 0.79155700 0.22697900 1 O O23 1 0.68778200 0.83320800 0.35894500 1 O O24 1 0.98065500 0.28105200 0.55712600 1 O O25 1 0.10289500 0.02140400 0.81913200 1 O O26 1 0.71145700 0.64471900 0.71443300 1 O O27 1 0.64840400 0.20844300 0.27302100 1 O O28 1 0.35159600 0.79155700 0.72697900 1 O O29 1 0.60289500 0.97859600 0.68086800 1 O O30 1 0.60537900 0.05637100 0.86441500 1 O O31 1 0.55261300 0.45334400 0.48355400 1 O O32 1 0.94738700 0.45334400 0.98355400 1 O O33 1 0.89462100 0.05637100 0.36441500 1 O O34 1 0.94969200 0.45419500 0.35419300 1 O O35 1 0.44969200 0.54580500 0.14580700 1 O O36 1 0.48065500 0.71894800 0.94287400 1 O O37 1 0.39710500 0.02140400 0.31913200 1 O O38 1 0.89710500 0.97859600 0.18086800 1 O O39 1 0.01934500 0.71894800 0.44287400 1 O O40 1 0.21145700 0.35528100 0.78556700 1 O O41 1 0.78854300 0.64471900 0.21443300 1 O O42 1 0.28854300 0.35528100 0.28556700 1 O O43 1 0.81221800 0.83320800 0.85894500 1 O O44 1 0.55030800 0.45419500 0.85419300 1 O O45 1 0.31221800 0.16679200 0.64105500 1 O O46 1 0.05030800 0.54580500 0.64580700 1 O O47 1 0.85159600 0.20844300 0.77302100 1 " 21699,mp-21699,False,0.004978905937492506,-2.934323728958333,2002,"# generated using pymatgen data_BaLa2In2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00390100 _cell_length_b 6.00390100 _cell_length_c 20.97179400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLa2In2O7 _chemical_formula_sum 'Ba4 La8 In8 O28' _cell_volume 755.96663477 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.24150100 0.75849900 0.50000000 1 Ba Ba1 1 0.75849900 0.24150100 0.50000000 1 Ba Ba2 1 0.25849900 0.25849900 0.00000000 1 Ba Ba3 1 0.74150100 0.74150100 0.00000000 1 La La4 1 0.77698200 0.22301800 0.31449500 1 La La5 1 0.77698200 0.22301800 0.68550500 1 La La6 1 0.22301800 0.77698200 0.68550500 1 La La7 1 0.27698200 0.27698200 0.18550500 1 La La8 1 0.22301800 0.77698200 0.31449500 1 La La9 1 0.27698200 0.27698200 0.81449500 1 La La10 1 0.72301800 0.72301800 0.81449500 1 La La11 1 0.72301800 0.72301800 0.18550500 1 In In12 1 0.74155100 0.74155100 0.60180300 1 In In13 1 0.25844900 0.25844900 0.60180300 1 In In14 1 0.74155100 0.74155100 0.39819700 1 In In15 1 0.24155100 0.75844900 0.10180300 1 In In16 1 0.75844900 0.24155100 0.10180300 1 In In17 1 0.75844900 0.24155100 0.89819700 1 In In18 1 0.24155100 0.75844900 0.89819700 1 In In19 1 0.25844900 0.25844900 0.39819700 1 O O20 1 0.00000000 0.00000000 0.59161500 1 O O21 1 0.50000000 0.50000000 0.09161500 1 O O22 1 0.50000000 0.50000000 0.90838500 1 O O23 1 0.00000000 0.00000000 0.40838500 1 O O24 1 0.00000000 0.00000000 0.86625500 1 O O25 1 0.50000000 0.50000000 0.36625500 1 O O26 1 0.50000000 0.50000000 0.63374500 1 O O27 1 0.00000000 0.00000000 0.13374500 1 O O28 1 0.50000000 0.00000000 0.11510900 1 O O29 1 0.50000000 0.00000000 0.61510900 1 O O30 1 0.00000000 0.50000000 0.38489100 1 O O31 1 0.00000000 0.50000000 0.88489100 1 O O32 1 0.50000000 0.00000000 0.88489100 1 O O33 1 0.50000000 0.00000000 0.38489100 1 O O34 1 0.00000000 0.50000000 0.61510900 1 O O35 1 0.00000000 0.50000000 0.11510900 1 O O36 1 0.81742100 0.81742100 0.71122100 1 O O37 1 0.18257900 0.18257900 0.71122100 1 O O38 1 0.81742100 0.81742100 0.28877900 1 O O39 1 0.31742100 0.68257900 0.21122100 1 O O40 1 0.79673700 0.20326300 0.00000000 1 O O41 1 0.29673700 0.29673700 0.50000000 1 O O42 1 0.70326300 0.70326300 0.50000000 1 O O43 1 0.20326300 0.79673700 0.00000000 1 O O44 1 0.18257900 0.18257900 0.28877900 1 O O45 1 0.31742100 0.68257900 0.78877900 1 O O46 1 0.68257900 0.31742100 0.78877900 1 O O47 1 0.68257900 0.31742100 0.21122100 1 " 1205229,mp-1205229,False,0.30826111260509226,-0.5772437194607855,2002,"# generated using pymatgen data_NiH24C4S4N8(ClO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.54880477 _cell_length_b 8.90262108 _cell_length_c 9.06468447 _cell_angle_alpha 74.71290518 _cell_angle_beta 76.91876041 _cell_angle_gamma 64.81413698 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH24C4S4N8(ClO4)2 _chemical_formula_sum 'Ni1 H24 C4 S4 N8 Cl2 O8' _cell_volume 597.03876445 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 H H1 1 0.60382500 0.60573700 0.38735700 1 H H2 1 0.39617500 0.39426300 0.61264300 1 H H3 1 0.73449700 0.38236900 0.40875800 1 H H4 1 0.26550300 0.61763100 0.59124200 1 H H5 1 0.82761300 0.53511800 0.30030000 1 H H6 1 0.17238700 0.46488200 0.69970000 1 H H7 1 0.82797100 0.37420600 0.97456400 1 H H8 1 0.17202900 0.62579400 0.02543600 1 H H9 1 0.67126900 0.19495000 0.12927400 1 H H10 1 0.32873100 0.80505000 0.87072600 1 H H11 1 0.81828000 0.13107100 0.24725300 1 H H12 1 0.18172000 0.86892900 0.75274700 1 H H13 1 0.64719000 0.76281400 0.59063000 1 H H14 1 0.35281000 0.23718600 0.40937000 1 H H15 1 0.77207000 0.68585600 0.74847300 1 H H16 1 0.22793000 0.31414400 0.25152700 1 H H17 1 0.86811100 0.75130000 0.55445300 1 H H18 1 0.13188900 0.24870000 0.44554700 1 H H19 1 0.85017000 0.08758500 0.70992900 1 H H20 1 0.14983000 0.91241500 0.29007100 1 H H21 1 0.67805100 0.02176200 0.96001300 1 H H22 1 0.32194900 0.97823800 0.03998700 1 H H23 1 0.82582800 0.82805000 0.96284500 1 H H24 1 0.17417200 0.17195000 0.03715500 1 C C25 1 0.71070100 0.50616700 0.33283800 1 C C26 1 0.28929900 0.49383300 0.66716200 1 C C27 1 0.74927800 0.77267200 0.63730600 1 C C28 1 0.25072200 0.22732800 0.36269400 1 S S29 1 0.64077400 0.50678600 0.16303900 1 S S30 1 0.35922600 0.49321400 0.83696100 1 S S31 1 0.66811200 0.98152300 0.66970400 1 S S32 1 0.33188800 0.01847700 0.33029600 1 N N33 1 0.80788000 0.34327600 0.09353500 1 N N34 1 0.19212000 0.65672400 0.90646500 1 N N35 1 0.79532300 0.18216200 0.13503100 1 N N36 1 0.20467700 0.81783800 0.86496900 1 N N37 1 0.82632400 0.97868900 0.75442300 1 N N38 1 0.17367600 0.02131100 0.24557700 1 N N39 1 0.80445600 0.95262500 0.91870800 1 N N40 1 0.19554400 0.04737500 0.08129200 1 Cl Cl41 1 0.00989600 0.77594400 0.22145500 1 Cl Cl42 1 0.99010400 0.22405600 0.77854400 1 O O43 1 0.48414600 0.47195300 0.20718700 1 O O44 1 0.51585400 0.52804700 0.79281300 1 O O45 1 0.64218700 0.65565700 0.04939900 1 O O46 1 0.35781300 0.34434300 0.95060100 1 O O47 1 0.50844100 0.01107600 0.77611200 1 O O48 1 0.49155900 0.98892400 0.22388800 1 O O49 1 0.66989200 0.09744600 0.52280600 1 O O50 1 0.33010800 0.90255400 0.47719400 1 " 560523,mp-560523,False,0.0,-1.908337672321429,2002,"# generated using pymatgen data_La3Si2S8Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90111319 _cell_length_b 8.90111319 _cell_length_c 11.04724530 _cell_angle_alpha 83.44763330 _cell_angle_beta 83.44763330 _cell_angle_gamma 52.59602478 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Si2S8Br _chemical_formula_sum 'La6 Si4 S16 Br2' _cell_volume 689.63598840 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.07442900 0.31398200 0.81677000 1 La La1 1 0.39276100 0.60723900 0.75000000 1 La La2 1 0.31398200 0.07442900 0.31677000 1 La La3 1 0.60723900 0.39276100 0.25000000 1 La La4 1 0.92557100 0.68601800 0.18323000 1 La La5 1 0.68601800 0.92557100 0.68323000 1 Si Si6 1 0.62627700 0.69379000 0.96979600 1 Si Si7 1 0.30621000 0.37372300 0.53020400 1 Si Si8 1 0.69379000 0.62627700 0.46979600 1 Si Si9 1 0.37372300 0.30621000 0.03020400 1 S S10 1 0.74384100 0.55439600 0.65864000 1 S S11 1 0.14562700 0.28961500 0.08494400 1 S S12 1 0.89132900 0.40097100 0.35519700 1 S S13 1 0.27950000 0.58672600 0.04806700 1 S S14 1 0.28961500 0.14562700 0.58494400 1 S S15 1 0.44560400 0.25615900 0.84136000 1 S S16 1 0.72050000 0.41327400 0.95193300 1 S S17 1 0.41327400 0.72050000 0.45193300 1 S S18 1 0.40097100 0.89132900 0.85519700 1 S S19 1 0.85437300 0.71038500 0.91505600 1 S S20 1 0.71038500 0.85437300 0.41505600 1 S S21 1 0.55439600 0.74384100 0.15864000 1 S S22 1 0.58672600 0.27950000 0.54806700 1 S S23 1 0.25615900 0.44560400 0.34136000 1 S S24 1 0.59902900 0.10867100 0.14480300 1 S S25 1 0.10867100 0.59902900 0.64480300 1 Br Br26 1 0.00520500 0.99479500 0.25000000 1 Br Br27 1 0.99479500 0.00520500 0.75000000 1 " 20314,mp-20314,False,0.0,-0.4108965034722224,2002,"# generated using pymatgen data_NpSnIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40061300 _cell_length_b 7.40061200 _cell_length_c 4.04202100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999998 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpSnIr _chemical_formula_sum 'Np3 Sn3 Ir3' _cell_volume 191.71872290 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.00000000 0.58598100 0.50000000 1 Np Np1 1 0.58598100 0.00000000 0.50000000 1 Np Np2 1 0.41401900 0.41401900 0.50000000 1 Sn Sn3 1 0.00000000 0.25425300 0.00000000 1 Sn Sn4 1 0.74574700 0.74574700 0.00000000 1 Sn Sn5 1 0.25425300 0.00000000 0.00000000 1 Ir Ir6 1 0.33333300 0.66666700 0.00000000 1 Ir Ir7 1 0.00000000 0.00000000 0.50000000 1 Ir Ir8 1 0.66666700 0.33333300 0.00000000 1 " 556842,mp-556842,False,0.4129245401854833,-0.4267526409677432,2002,"# generated using pymatgen data_CuH12(N5O4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69586100 _cell_length_b 7.49519404 _cell_length_c 7.63537022 _cell_angle_alpha 96.93534363 _cell_angle_beta 110.92267186 _cell_angle_gamma 115.23723431 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH12(N5O4)2 _chemical_formula_sum 'Cu1 H12 N10 O8' _cell_volume 306.39626464 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.50000000 0.00000000 1 H H1 1 0.95429400 0.20288200 0.74173800 1 H H2 1 0.72923800 0.22791800 0.11515800 1 H H3 1 0.97819800 0.70871300 0.76188600 1 H H4 1 0.84341400 0.11600600 0.01382400 1 H H5 1 0.16518800 0.42892700 0.74981900 1 H H6 1 0.04570600 0.79711800 0.25826200 1 H H7 1 0.02180200 0.29128700 0.23811400 1 H H8 1 0.27076200 0.77208200 0.88484200 1 H H9 1 0.83481200 0.57107300 0.25018100 1 H H10 1 0.23542200 0.32888200 0.92917200 1 H H11 1 0.15658600 0.88399400 0.98617600 1 H H12 1 0.76457800 0.67111800 0.07082800 1 N N13 1 0.09871000 0.34901900 0.83496900 1 N N14 1 0.40472000 0.18583300 0.59745700 1 N N15 1 0.90129000 0.65098100 0.16503100 1 N N16 1 0.88531700 0.25515600 0.10034900 1 N N17 1 0.33554300 0.12851500 0.39516000 1 N N18 1 0.66445700 0.87148500 0.60484000 1 N N19 1 0.59528000 0.81416700 0.40254300 1 N N20 1 0.11468300 0.74484400 0.89965100 1 N N21 1 0.50034000 0.74431000 0.66228100 1 N N22 1 0.49966000 0.25569000 0.33771900 1 O O23 1 0.41251000 0.20506200 0.15045200 1 O O24 1 0.71638200 0.39745600 0.44974500 1 O O25 1 0.44702300 0.63215900 0.28716800 1 O O26 1 0.55297700 0.36784100 0.71283200 1 O O27 1 0.28361800 0.60254400 0.55025500 1 O O28 1 0.71061000 0.96228700 0.35272100 1 O O29 1 0.58749000 0.79493800 0.84954800 1 O O30 1 0.28939000 0.03771300 0.64727900 1 " 20666,mp-20666,False,0.0,-0.6056623224999997,2002,"# generated using pymatgen data_SmIn2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58762834 _cell_length_b 5.58762834 _cell_length_c 7.99717700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.14834927 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmIn2Rh _chemical_formula_sum 'Sm2 In4 Rh2' _cell_volume 182.16623657 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.06718100 0.93281900 0.25000000 1 Sm Sm1 1 0.93281900 0.06718100 0.75000000 1 In In2 1 0.64492200 0.35507800 0.55077000 1 In In3 1 0.35507800 0.64492200 0.44923000 1 In In4 1 0.64492200 0.35507800 0.94923000 1 In In5 1 0.35507800 0.64492200 0.05077000 1 Rh Rh6 1 0.21514200 0.78485800 0.75000000 1 Rh Rh7 1 0.78485800 0.21514200 0.25000000 1 " 30088,mp-30088,False,0.0003620661249925661,-3.1142150696666677,2002,"# generated using pymatgen data_Ba3P4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68279200 _cell_length_b 8.77616824 _cell_length_c 10.77285387 _cell_angle_alpha 108.10358110 _cell_angle_beta 104.22072425 _cell_angle_gamma 102.51862774 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3P4O13 _chemical_formula_sum 'Ba6 P8 O26' _cell_volume 634.48685321 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.15132100 0.23013800 0.23044000 1 Ba Ba1 1 0.84867900 0.76986200 0.76956000 1 Ba Ba2 1 0.63685200 0.22415000 0.73060400 1 Ba Ba3 1 0.36314800 0.77585000 0.26939600 1 Ba Ba4 1 0.00000000 0.00000000 0.50000000 1 Ba Ba5 1 0.50000000 0.00000000 0.00000000 1 P P6 1 0.15262900 0.52259700 0.86462000 1 P P7 1 0.84737100 0.47740300 0.13538000 1 P P8 1 0.33770000 0.46089900 0.63299100 1 P P9 1 0.66230000 0.53910100 0.36700900 1 P P10 1 0.32710500 0.79819300 0.63686300 1 P P11 1 0.67289500 0.20180700 0.36313700 1 P P12 1 0.83991400 0.81601400 0.14487800 1 P P13 1 0.16008600 0.18398600 0.85512200 1 O O14 1 0.30026100 0.16853000 0.77729200 1 O O15 1 0.69973900 0.83147000 0.22270800 1 O O16 1 0.95209600 0.10432700 0.75702100 1 O O17 1 0.04790400 0.89567300 0.24297900 1 O O18 1 0.19179300 0.12227800 0.97452800 1 O O19 1 0.80820700 0.87772200 0.02547200 1 O O20 1 0.19646800 0.38879700 0.93011000 1 O O21 1 0.80353200 0.61120300 0.06989000 1 O O22 1 0.70322900 0.14317300 0.48431100 1 O O23 1 0.29677100 0.85682700 0.51568900 1 O O24 1 0.82268100 0.19838200 0.29380500 1 O O25 1 0.17731900 0.80161800 0.70619500 1 O O26 1 0.46848000 0.11294700 0.25927900 1 O O27 1 0.53152000 0.88705300 0.74072100 1 O O28 1 0.69125100 0.40548200 0.43702100 1 O O29 1 0.30874900 0.59451800 0.56297900 1 O O30 1 0.28159100 0.69421800 0.96957100 1 O O31 1 0.71840900 0.30578200 0.03042900 1 O O32 1 0.73820500 0.71158800 0.48386600 1 O O33 1 0.26179500 0.28841200 0.51613400 1 O O34 1 0.46038500 0.48803800 0.27371400 1 O O35 1 0.53961500 0.51196200 0.72628600 1 O O36 1 0.80346300 0.53481000 0.27892400 1 O O37 1 0.19653700 0.46519000 0.72107600 1 O O38 1 0.94360200 0.50024300 0.81907400 1 O O39 1 0.05639800 0.49975700 0.18092600 1 " 22133,mp-22133,False,0.0,-0.3368310150000006,2002,"# generated using pymatgen data_Eu(ZnSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95088716 _cell_length_b 5.95088716 _cell_length_c 5.95088716 _cell_angle_alpha 138.02003207 _cell_angle_beta 138.02003207 _cell_angle_gamma 60.87231992 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu(ZnSi)2 _chemical_formula_sum 'Eu1 Zn2 Si2' _cell_volume 93.25515809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.25000000 0.75000000 0.50000000 1 Zn Zn2 1 0.75000000 0.25000000 0.50000000 1 Si Si3 1 0.61593000 0.61593000 0.00000000 1 Si Si4 1 0.38407000 0.38407000 0.00000000 1 " 22442,mp-22442,False,0.0,-2.388088917155173,2002,"# generated using pymatgen data_Ba2NaOsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93786697 _cell_length_b 5.93786697 _cell_length_c 5.93786697 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NaOsO6 _chemical_formula_sum 'Ba2 Na1 Os1 O6' _cell_volume 148.03908523 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.25000000 1 Ba Ba1 1 0.75000000 0.75000000 0.75000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.77288600 0.22711400 0.77288600 1 O O5 1 0.22711400 0.22711400 0.77288600 1 O O6 1 0.77288600 0.77288600 0.22711400 1 O O7 1 0.77288600 0.22711400 0.22711400 1 O O8 1 0.22711400 0.77288600 0.22711400 1 O O9 1 0.22711400 0.77288600 0.77288600 1 " 542296,mp-542296,False,0.00962755842104368,-2.7506706088203265,2002,"# generated using pymatgen data_Cs4Mn2PdF12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.73757200 _cell_length_b 8.73757200 _cell_length_c 11.65156575 _cell_angle_alpha 112.02138925 _cell_angle_beta 112.02138925 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Mn2PdF12 _chemical_formula_sum 'Cs8 Mn4 Pd2 F24' _cell_volume 754.18204372 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.12500000 0.63325900 0.75000000 1 Cs Cs1 1 0.12500000 0.11674100 0.75000000 1 Cs Cs2 1 0.88325900 0.87500000 0.25000000 1 Cs Cs3 1 0.88325900 0.37500000 0.25000000 1 Cs Cs4 1 0.62500000 0.63325900 0.75000000 1 Cs Cs5 1 0.62500000 0.11674100 0.75000000 1 Cs Cs6 1 0.36674100 0.87500000 0.25000000 1 Cs Cs7 1 0.36674100 0.37500000 0.25000000 1 Mn Mn8 1 0.25267600 0.25267600 0.50535200 1 Mn Mn9 1 0.50267600 0.00267600 0.00535200 1 Mn Mn10 1 0.99732400 0.49732400 0.99464800 1 Mn Mn11 1 0.74732400 0.74732400 0.49464800 1 Pd Pd12 1 0.75000000 0.25000000 0.50000000 1 Pd Pd13 1 0.50000000 0.50000000 0.00000000 1 F F14 1 0.98292600 0.25072500 0.50145000 1 F F15 1 0.50072500 0.73292600 0.00145000 1 F F16 1 0.50072500 0.26852400 0.00145000 1 F F17 1 0.51852400 0.25072500 0.50145000 1 F F18 1 0.26707400 0.49927500 0.99855000 1 F F19 1 0.74927500 0.01707400 0.49855000 1 F F20 1 0.74927500 0.48147600 0.49855000 1 F F21 1 0.73147600 0.49927500 0.99855000 1 F F22 1 0.95997800 0.74720500 0.49441100 1 F F23 1 0.99720500 0.70997800 0.99441100 1 F F24 1 0.99720500 0.28443300 0.99441100 1 F F25 1 0.53443300 0.74720500 0.49441100 1 F F26 1 0.29002200 0.00279500 0.00558900 1 F F27 1 0.25279500 0.04002200 0.50558900 1 F F28 1 0.25279500 0.46556700 0.50558900 1 F F29 1 0.71556700 0.00279500 0.00558900 1 F F30 1 0.34765400 0.34765400 0.69530900 1 F F31 1 0.59765400 0.09765400 0.19530900 1 F F32 1 0.90234600 0.40234600 0.80469100 1 F F33 1 0.65234600 0.65234600 0.30469100 1 F F34 1 0.15728500 0.15728500 0.31456900 1 F F35 1 0.40728500 0.90728500 0.81456900 1 F F36 1 0.09271500 0.59271500 0.18543100 1 F F37 1 0.84271500 0.84271500 0.68543100 1 " 669465,mp-669465,False,0.14973508986979223,-0.5707742629166669,2002,"# generated using pymatgen data_Te2S4(NCl3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51350100 _cell_length_b 10.26073801 _cell_length_c 11.50778987 _cell_angle_alpha 83.09250091 _cell_angle_beta 69.93849970 _cell_angle_gamma 75.64042574 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2S4(NCl3)3 _chemical_formula_sum 'Te4 S8 N6 Cl18' _cell_volume 1021.45017075 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.37119400 0.83864300 0.05592800 1 Te Te1 1 0.51757300 0.70329700 0.42595200 1 Te Te2 1 0.62880600 0.16135700 0.94407200 1 Te Te3 1 0.48242700 0.29670300 0.57404800 1 S S4 1 0.05029400 0.75813700 0.81127300 1 S S5 1 0.05616600 0.20565800 0.40702600 1 S S6 1 0.85634300 0.53156900 0.69019400 1 S S7 1 0.06385400 0.49568000 0.15568800 1 S S8 1 0.93614600 0.50432000 0.84431300 1 S S9 1 0.14365700 0.46843100 0.30980600 1 S S10 1 0.94970600 0.24186300 0.18872700 1 S S11 1 0.94383400 0.79434200 0.59297400 1 N N12 1 0.11783500 0.33652700 0.38798500 1 N N13 1 0.98635500 0.17788100 0.30918300 1 N N14 1 0.99399300 0.37924200 0.13810600 1 N N15 1 0.88216500 0.66347300 0.61201500 1 N N16 1 0.01364500 0.82211900 0.69081700 1 N N17 1 0.00600700 0.62075800 0.86189400 1 Cl Cl18 1 0.56473900 0.65351400 0.17581700 1 Cl Cl19 1 0.33185900 0.90479400 0.40279500 1 Cl Cl20 1 0.71464800 0.46348000 0.46247000 1 Cl Cl21 1 0.38812300 0.64718200 0.95288800 1 Cl Cl22 1 0.28535200 0.53652000 0.53753000 1 Cl Cl23 1 0.87182000 0.20441200 0.78312500 1 Cl Cl24 1 0.62006300 0.87295700 0.87982100 1 Cl Cl25 1 0.43526100 0.34648600 0.82418300 1 Cl Cl26 1 0.26626200 0.19605200 0.65390900 1 Cl Cl27 1 0.37993700 0.12704300 0.12017900 1 Cl Cl28 1 0.12818000 0.79558800 0.21687500 1 Cl Cl29 1 0.73373800 0.80394800 0.34609100 1 Cl Cl30 1 0.61187700 0.35281800 0.04711200 1 Cl Cl31 1 0.22126400 0.98271200 0.94083600 1 Cl Cl32 1 0.52728300 0.24206200 0.36523000 1 Cl Cl33 1 0.47271700 0.75793800 0.63477000 1 Cl Cl34 1 0.66814100 0.09520600 0.59720500 1 Cl Cl35 1 0.77873600 0.01728800 0.05916400 1 " 510050,mp-510050,False,0.021097078984615436,-0.5062399912000001,2002,"# generated using pymatgen data_Dy2In16Pt7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.94626850 _cell_length_b 11.94626850 _cell_length_c 4.43649400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.62381464 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2In16Pt7 _chemical_formula_sum 'Dy2 In16 Pt7' _cell_volume 560.97502196 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.17133500 0.17133500 0.50000000 1 Dy Dy1 1 0.82866500 0.82866500 0.50000000 1 In In2 1 0.36793600 0.36793600 0.00000000 1 In In3 1 0.63206400 0.63206400 0.00000000 1 In In4 1 0.48290800 0.25723900 0.50000000 1 In In5 1 0.51709200 0.74276100 0.50000000 1 In In6 1 0.25723900 0.48290800 0.50000000 1 In In7 1 0.74276100 0.51709200 0.50000000 1 In In8 1 0.58656700 0.14106900 0.00000000 1 In In9 1 0.41343300 0.85893100 0.00000000 1 In In10 1 0.14106900 0.58656700 0.00000000 1 In In11 1 0.85893100 0.41343300 0.00000000 1 In In12 1 0.71273000 0.03873700 0.50000000 1 In In13 1 0.28727000 0.96126300 0.50000000 1 In In14 1 0.03873700 0.71273000 0.50000000 1 In In15 1 0.96126300 0.28727000 0.50000000 1 In In16 1 0.07302500 0.92697500 0.00000000 1 In In17 1 0.92697500 0.07302500 0.00000000 1 Pt Pt18 1 0.50000000 0.50000000 0.50000000 1 Pt Pt19 1 0.72402800 0.27597200 0.50000000 1 Pt Pt20 1 0.27597200 0.72402800 0.50000000 1 Pt Pt21 1 0.33065800 0.11629900 0.00000000 1 Pt Pt22 1 0.66934200 0.88370100 0.00000000 1 Pt Pt23 1 0.11629900 0.33065800 0.00000000 1 Pt Pt24 1 0.88370100 0.66934200 0.00000000 1 " 22203,mp-22203,False,0.0,-2.9912112375862066,2002,"# generated using pymatgen data_SmMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42892400 _cell_length_b 5.90686400 _cell_length_c 7.60301300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMnO3 _chemical_formula_sum 'Sm4 Mn4 O12' _cell_volume 243.81278021 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.01741600 0.92339900 0.75000000 1 Sm Sm1 1 0.51741600 0.57660100 0.25000000 1 Sm Sm2 1 0.48258400 0.42339900 0.75000000 1 Sm Sm3 1 0.98258400 0.07660100 0.25000000 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 Mn Mn6 1 0.00000000 0.50000000 0.00000000 1 Mn Mn7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.70835500 0.31997200 0.44821400 1 O O9 1 0.20835500 0.18002800 0.55178600 1 O O10 1 0.79164500 0.81997200 0.05178600 1 O O11 1 0.29164500 0.68002800 0.94821400 1 O O12 1 0.29164500 0.68002800 0.55178600 1 O O13 1 0.79164500 0.81997200 0.44821400 1 O O14 1 0.20835500 0.18002800 0.94821400 1 O O15 1 0.70835500 0.31997200 0.05178600 1 O O16 1 0.10564500 0.46744400 0.25000000 1 O O17 1 0.60564500 0.03255600 0.75000000 1 O O18 1 0.39435500 0.96744400 0.25000000 1 O O19 1 0.89435500 0.53255600 0.75000000 1 " 556179,mp-556179,False,0.0,-1.8473232739285719,2002,"# generated using pymatgen data_Pr3Si2S8Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.80605580 _cell_length_b 8.80605580 _cell_length_c 11.05109666 _cell_angle_alpha 83.11777061 _cell_angle_beta 83.11777061 _cell_angle_gamma 52.13035657 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3Si2S8Cl _chemical_formula_sum 'Pr6 Si4 S16 Cl2' _cell_volume 670.45825167 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.92695600 0.68187200 0.18550400 1 Pr Pr1 1 0.62197000 0.37803000 0.25000000 1 Pr Pr2 1 0.68187200 0.92695600 0.68550400 1 Pr Pr3 1 0.31812800 0.07304400 0.31449600 1 Pr Pr4 1 0.37803000 0.62197000 0.75000000 1 Pr Pr5 1 0.07304400 0.31812800 0.81449600 1 Si Si6 1 0.62745100 0.69212400 0.97076700 1 Si Si7 1 0.30787600 0.37254900 0.52923300 1 Si Si8 1 0.37254900 0.30787600 0.02923300 1 Si Si9 1 0.69212400 0.62745100 0.47076700 1 S S10 1 0.59157800 0.27665300 0.54896500 1 S S11 1 0.10378900 0.60371400 0.64208100 1 S S12 1 0.14339200 0.28894700 0.08541900 1 S S13 1 0.55785900 0.73697500 0.16055800 1 S S14 1 0.39628600 0.89621100 0.85791900 1 S S15 1 0.85660800 0.71105300 0.91458100 1 S S16 1 0.72334800 0.40842200 0.95103500 1 S S17 1 0.44214100 0.26302500 0.83944200 1 S S18 1 0.28894700 0.14339200 0.58541900 1 S S19 1 0.26302500 0.44214100 0.33944200 1 S S20 1 0.60371400 0.10378900 0.14208100 1 S S21 1 0.71105300 0.85660800 0.41458100 1 S S22 1 0.89621100 0.39628600 0.35791900 1 S S23 1 0.73697500 0.55785900 0.66055800 1 S S24 1 0.27665300 0.59157800 0.04896500 1 S S25 1 0.40842200 0.72334800 0.45103500 1 Cl Cl26 1 0.99324700 0.00675300 0.25000000 1 Cl Cl27 1 0.00675300 0.99324700 0.75000000 1 " 542293,mp-542293,False,0.0,-0.8904428361904762,2002,"# generated using pymatgen data_Ba11Bi10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.73820971 _cell_length_b 13.73820971 _cell_length_c 13.73820971 _cell_angle_alpha 121.25058051 _cell_angle_beta 121.25058051 _cell_angle_gamma 87.84724404 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba11Bi10 _chemical_formula_sum 'Ba22 Bi20' _cell_volume 1797.44153232 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.19127300 0.44148300 0.25021000 1 Ba Ba1 1 0.44148300 0.19127300 0.25021000 1 Ba Ba2 1 0.94106300 0.19127300 0.74979000 1 Ba Ba3 1 0.80872700 0.05893700 0.25021000 1 Ba Ba4 1 0.80872700 0.55851700 0.74979000 1 Ba Ba5 1 0.05893700 0.80872700 0.25021000 1 Ba Ba6 1 0.55851700 0.80872700 0.74979000 1 Ba Ba7 1 0.19127300 0.94106300 0.74979000 1 Ba Ba8 1 0.34621600 0.34621600 0.00000000 1 Ba Ba9 1 0.65378400 0.65378400 0.00000000 1 Ba Ba10 1 0.27227400 0.60443900 0.66783500 1 Ba Ba11 1 0.60443900 0.93660400 0.33216500 1 Ba Ba12 1 0.60443900 0.27227400 0.66783500 1 Ba Ba13 1 0.72772600 0.39556100 0.33216500 1 Ba Ba14 1 0.06339600 0.39556100 0.66783500 1 Ba Ba15 1 0.39556100 0.06339600 0.66783500 1 Ba Ba16 1 0.39556100 0.72772600 0.33216500 1 Ba Ba17 1 0.93660400 0.60443900 0.33216500 1 Ba Ba18 1 0.16791200 0.16791200 0.33582500 1 Ba Ba19 1 0.16791200 0.83208800 0.00000000 1 Ba Ba20 1 0.83208800 0.16791200 0.00000000 1 Ba Ba21 1 0.83208800 0.83208800 0.66417500 1 Bi Bi22 1 0.25000000 0.75000000 0.50000000 1 Bi Bi23 1 0.75000000 0.25000000 0.50000000 1 Bi Bi24 1 0.11890700 0.11890700 0.00000000 1 Bi Bi25 1 0.88109300 0.88109300 0.00000000 1 Bi Bi26 1 0.53146000 0.53146000 0.42086100 1 Bi Bi27 1 0.53146000 0.11059900 0.00000000 1 Bi Bi28 1 0.11059900 0.53146000 0.00000000 1 Bi Bi29 1 0.46854000 0.88940100 0.00000000 1 Bi Bi30 1 0.88940100 0.46854000 0.00000000 1 Bi Bi31 1 0.88940100 0.88940100 0.42086100 1 Bi Bi32 1 0.46854000 0.46854000 0.57913900 1 Bi Bi33 1 0.11059900 0.11059900 0.57913900 1 Bi Bi34 1 0.00000000 0.35727200 0.35727200 1 Bi Bi35 1 0.35727200 0.00000000 0.35727200 1 Bi Bi36 1 0.64272800 0.00000000 0.64272800 1 Bi Bi37 1 0.00000000 0.64272800 0.64272800 1 Bi Bi38 1 0.62010300 0.62010300 0.24020500 1 Bi Bi39 1 0.62010300 0.37989700 0.00000000 1 Bi Bi40 1 0.37989700 0.62010300 0.00000000 1 Bi Bi41 1 0.37989700 0.37989700 0.75979500 1 " 556472,mp-556472,False,0.00034056166666740495,-4.039793747499999,2002,"# generated using pymatgen data_LiYF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56481174 _cell_length_b 6.56481174 _cell_length_c 5.22970222 _cell_angle_alpha 66.88442684 _cell_angle_beta 66.88442684 _cell_angle_gamma 111.69175080 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYF4 _chemical_formula_sum 'Li2 Y2 F8' _cell_volume 149.70670362 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.62043300 0.37956700 0.75000000 1 Li Li1 1 0.37956700 0.62043300 0.25000000 1 Y Y2 1 0.87421400 0.12578600 0.25000000 1 Y Y3 1 0.12578600 0.87421400 0.75000000 1 F F4 1 0.82410500 0.73898000 0.29762000 1 F F5 1 0.45762400 0.87024700 0.36714800 1 F F6 1 0.73898000 0.82410500 0.79762000 1 F F7 1 0.12975300 0.54237600 0.13285200 1 F F8 1 0.17589500 0.26102000 0.70238000 1 F F9 1 0.26102000 0.17589500 0.20238000 1 F F10 1 0.87024700 0.45762400 0.86714800 1 F F11 1 0.54237600 0.12975300 0.63285200 1 " 6760,mp-6760,False,0.0,-3.388532218999755,2002,"# generated using pymatgen data_Na3La9B8O27 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94996830 _cell_length_b 8.94996830 _cell_length_c 8.74446100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000223 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3La9B8O27 _chemical_formula_sum 'Na3 La9 B8 O27' _cell_volume 606.60594387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66797100 0.00000000 0.00000000 1 Na Na1 1 0.00000000 0.66797100 0.00000000 1 Na Na2 1 0.33202900 0.33202900 0.00000000 1 La La3 1 0.34881300 0.00000000 0.76593900 1 La La4 1 0.65118700 0.65118700 0.23406100 1 La La5 1 0.00000000 0.34881300 0.23406100 1 La La6 1 0.00000000 0.34881300 0.76593900 1 La La7 1 0.65118700 0.65118700 0.76593900 1 La La8 1 0.34881300 0.00000000 0.23406100 1 La La9 1 0.71743300 0.00000000 0.50000000 1 La La10 1 0.00000000 0.71743300 0.50000000 1 La La11 1 0.28256700 0.28256700 0.50000000 1 B B12 1 0.66666700 0.33333300 0.67618000 1 B B13 1 0.33333300 0.66666700 0.32382000 1 B B14 1 0.33333300 0.66666700 0.67618000 1 B B15 1 0.66666700 0.33333300 0.32382000 1 B B16 1 0.33333300 0.66666700 0.00000000 1 B B17 1 0.66666700 0.33333300 0.00000000 1 B B18 1 0.00000000 0.00000000 0.79011900 1 B B19 1 0.00000000 0.00000000 0.20988100 1 O O20 1 0.48671300 0.82110100 0.68184700 1 O O21 1 0.17889900 0.66561200 0.68184700 1 O O22 1 0.82110100 0.48671300 0.31815300 1 O O23 1 0.66561200 0.17889900 0.31815300 1 O O24 1 0.33438800 0.51328700 0.68184700 1 O O25 1 0.51328700 0.33438800 0.68184700 1 O O26 1 0.33438800 0.51328700 0.31815300 1 O O27 1 0.17889900 0.66561200 0.31815300 1 O O28 1 0.48671300 0.82110100 0.31815300 1 O O29 1 0.00000000 0.25706000 0.50000000 1 O O30 1 0.25706000 0.00000000 0.50000000 1 O O31 1 0.74294000 0.74294000 0.50000000 1 O O32 1 0.15540700 0.15540700 0.21217500 1 O O33 1 0.00000000 0.84459300 0.78782500 1 O O34 1 0.84459300 0.00000000 0.78782500 1 O O35 1 0.84459300 0.00000000 0.21217500 1 O O36 1 0.00000000 0.84459300 0.21217500 1 O O37 1 0.15540700 0.15540700 0.78782500 1 O O38 1 0.50470200 0.18275100 0.00000000 1 O O39 1 0.67805000 0.49529800 0.00000000 1 O O40 1 0.81724900 0.32195000 0.00000000 1 O O41 1 0.32195000 0.81724900 0.00000000 1 O O42 1 0.49529800 0.67805000 0.00000000 1 O O43 1 0.18275100 0.50470200 0.00000000 1 O O44 1 0.51328700 0.33438800 0.31815300 1 O O45 1 0.82110100 0.48671300 0.68184700 1 O O46 1 0.66561200 0.17889900 0.68184700 1 " 567975,mp-567975,False,0.012067379895833952,-1.4553375654166665,2002,"# generated using pymatgen data_AlPNCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40830400 _cell_length_b 8.70003742 _cell_length_c 8.80284236 _cell_angle_alpha 64.19086619 _cell_angle_beta 76.73452567 _cell_angle_gamma 67.88175397 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlPNCl5 _chemical_formula_sum 'Al2 P2 N2 Cl10' _cell_volume 471.71892497 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.91799800 0.56617300 0.62645600 1 Al Al1 1 0.08200200 0.43382700 0.37354400 1 P P2 1 0.28516400 0.21449500 0.72188100 1 P P3 1 0.71483600 0.78550500 0.27811900 1 N N4 1 0.13160000 0.37006800 0.59953400 1 N N5 1 0.86840000 0.62993200 0.40046600 1 Cl Cl6 1 0.56194900 0.18464400 0.62465100 1 Cl Cl7 1 0.73047000 0.75301200 0.06429200 1 Cl Cl8 1 0.99596800 0.24073700 0.34509500 1 Cl Cl9 1 0.73848200 0.03071800 0.20323900 1 Cl Cl10 1 0.00403200 0.75926300 0.65490500 1 Cl Cl11 1 0.26151800 0.96928200 0.79676100 1 Cl Cl12 1 0.26953000 0.24698800 0.93570800 1 Cl Cl13 1 0.43805100 0.81535600 0.37534900 1 Cl Cl14 1 0.30691400 0.50932600 0.18820300 1 Cl Cl15 1 0.69308600 0.49067400 0.81179700 1 " 562961,mp-562961,False,0.0,-2.766618561057472,2002,"# generated using pymatgen data_Cs4U3Mo3O20 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77317300 _cell_length_b 8.05532869 _cell_length_c 9.89088615 _cell_angle_alpha 79.13392703 _cell_angle_beta 82.30435549 _cell_angle_gamma 87.61673783 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4U3Mo3O20 _chemical_formula_sum 'Cs4 U3 Mo3 O20' _cell_volume 602.65534097 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.36177000 0.26548100 0.75106600 1 Cs Cs1 1 0.48673200 0.78488500 0.03943100 1 Cs Cs2 1 0.47614000 0.25255800 0.26866000 1 Cs Cs3 1 0.68612500 0.71417800 0.50730500 1 U U4 1 0.98466900 0.53472500 0.15669400 1 U U5 1 0.97571200 0.02127800 0.14545700 1 U U6 1 0.01282200 0.85207200 0.80274600 1 Mo Mo7 1 0.85527800 0.34976400 0.88340500 1 Mo Mo8 1 0.19961200 0.72541300 0.44311000 1 Mo Mo9 1 0.91363900 0.19480900 0.49924100 1 O O10 1 0.74238300 0.97155300 0.18817800 1 O O11 1 0.96759100 0.54628200 0.90521300 1 O O12 1 0.68618100 0.19621200 0.54401700 1 O O13 1 0.05575000 0.73650000 0.60396700 1 O O14 1 0.04344400 0.09811700 0.63550200 1 O O15 1 0.99120500 0.39281100 0.39228900 1 O O16 1 0.75220900 0.57749100 0.20968500 1 O O17 1 0.99991400 0.80256200 0.03108600 1 O O18 1 0.21081200 0.06526500 0.10585900 1 O O19 1 0.86778200 0.38799200 0.70042800 1 O O20 1 0.95228100 0.12669200 0.90787900 1 O O21 1 0.34785900 0.89135600 0.40798000 1 O O22 1 0.90551800 0.29274300 0.11397900 1 O O23 1 0.63006000 0.35481300 0.93766400 1 O O24 1 0.21884800 0.49292500 0.11435900 1 O O25 1 0.77758100 0.85522700 0.79348500 1 O O26 1 0.25041200 0.85663600 0.79780400 1 O O27 1 0.07295000 0.73911700 0.29396100 1 O O28 1 0.32897500 0.53928900 0.46956000 1 O O29 1 0.95421600 0.04620400 0.38189200 1 " 560874,mp-560874,False,0.003953961923077287,-2.348965960384616,2002,"# generated using pymatgen data_BaPb2C2(O3F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57074937 _cell_length_b 8.57074937 _cell_length_c 8.57074925 _cell_angle_alpha 35.66097794 _cell_angle_beta 35.66097794 _cell_angle_gamma 35.66097905 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPb2C2(O3F)2 _chemical_formula_sum 'Ba1 Pb2 C2 O6 F2' _cell_volume 191.27740788 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Pb Pb1 1 0.21656100 0.21656100 0.21656100 1 Pb Pb2 1 0.78343900 0.78343900 0.78343900 1 C C3 1 0.42981400 0.42981400 0.42981400 1 C C4 1 0.57018600 0.57018600 0.57018600 1 O O5 1 0.28768000 0.71650800 0.28768000 1 O O6 1 0.71232000 0.28349200 0.71232000 1 O O7 1 0.28768000 0.28768000 0.71650800 1 O O8 1 0.71232000 0.71232000 0.28349200 1 O O9 1 0.28349200 0.71232000 0.71232000 1 O O10 1 0.71650800 0.28768000 0.28768000 1 F F11 1 0.30981700 0.30981700 0.30981700 1 F F12 1 0.69018300 0.69018300 0.69018300 1 " 6621,mp-6621,False,0.0,-2.8655773624999994,2002,"# generated using pymatgen data_Ba2ErRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94654317 _cell_length_b 5.94654317 _cell_length_c 5.94654317 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2ErRuO6 _chemical_formula_sum 'Ba2 Er1 Ru1 O6' _cell_volume 148.68896224 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.25000000 1 Ba Ba1 1 0.75000000 0.75000000 0.75000000 1 Er Er2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76365200 0.76365200 0.23634800 1 O O5 1 0.76365200 0.23634800 0.76365200 1 O O6 1 0.23634800 0.76365200 0.23634800 1 O O7 1 0.76365200 0.23634800 0.23634800 1 O O8 1 0.23634800 0.23634800 0.76365200 1 O O9 1 0.23634800 0.76365200 0.76365200 1 " 1095623,mp-1095623,False,0.021635468750002218,-2.0725551666666666,2002,"# generated using pymatgen data_AlHg3(OF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53478070 _cell_length_b 5.53478070 _cell_length_c 5.53478075 _cell_angle_alpha 84.12072003 _cell_angle_beta 84.12072003 _cell_angle_gamma 84.12071372 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlHg3(OF3)2 _chemical_formula_sum 'Al1 Hg3 O2 F6' _cell_volume 167.04655643 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.00000000 0.00000000 1 Hg Hg1 1 0.50000000 0.50000000 0.00000000 1 Hg Hg2 1 0.00000000 0.50000000 0.50000000 1 Hg Hg3 1 0.50000000 0.00000000 0.50000000 1 O O4 1 0.62641100 0.62641100 0.62641100 1 O O5 1 0.37358900 0.37358900 0.37358900 1 F F6 1 0.13534800 0.78468700 0.78468700 1 F F7 1 0.78468700 0.13534800 0.78468700 1 F F8 1 0.78468700 0.78468700 0.13534800 1 F F9 1 0.86465200 0.21531300 0.21531300 1 F F10 1 0.21531300 0.86465200 0.21531300 1 F F11 1 0.21531300 0.21531300 0.86465200 1 " 555527,mp-555527,False,0.0,-1.7934701783928568,2002,"# generated using pymatgen data_Sm3Si2S8Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75913997 _cell_length_b 8.75913997 _cell_length_c 10.88117169 _cell_angle_alpha 82.36608218 _cell_angle_beta 82.36608218 _cell_angle_gamma 51.83163371 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3Si2S8Br _chemical_formula_sum 'Sm6 Si4 S16 Br2' _cell_volume 649.14445162 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.67695600 0.92537500 0.68313300 1 Sm Sm1 1 0.38141200 0.61858800 0.75000000 1 Sm Sm2 1 0.61858800 0.38141200 0.25000000 1 Sm Sm3 1 0.32304400 0.07462500 0.31686700 1 Sm Sm4 1 0.92537500 0.67695600 0.18313300 1 Sm Sm5 1 0.07462500 0.32304400 0.81686700 1 Si Si6 1 0.69404600 0.62359800 0.47257100 1 Si Si7 1 0.37640200 0.30595400 0.02742900 1 Si Si8 1 0.62359800 0.69404600 0.97257100 1 Si Si9 1 0.30595400 0.37640200 0.52742900 1 S S10 1 0.59534700 0.27153600 0.54231500 1 S S11 1 0.25911600 0.44722600 0.33469000 1 S S12 1 0.28599200 0.14662800 0.58657800 1 S S13 1 0.14662800 0.28599200 0.08657800 1 S S14 1 0.39191700 0.89639400 0.85606700 1 S S15 1 0.85337200 0.71400800 0.91342200 1 S S16 1 0.44722600 0.25911600 0.83469000 1 S S17 1 0.89639400 0.39191700 0.35606700 1 S S18 1 0.55277400 0.74088400 0.16531000 1 S S19 1 0.72846400 0.40465300 0.95768500 1 S S20 1 0.74088400 0.55277400 0.66531000 1 S S21 1 0.71400800 0.85337200 0.41342200 1 S S22 1 0.10360600 0.60808300 0.64393300 1 S S23 1 0.40465300 0.72846400 0.45768500 1 S S24 1 0.27153600 0.59534700 0.04231500 1 S S25 1 0.60808300 0.10360600 0.14393300 1 Br Br26 1 0.99371000 0.00629000 0.75000000 1 Br Br27 1 0.00629000 0.99371000 0.25000000 1 " 1025377,mp-1025377,False,0.0,-0.6410784961904762,2002,"# generated using pymatgen data_Cd(AgI2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97838953 _cell_length_b 7.97838953 _cell_length_c 7.97838953 _cell_angle_alpha 131.29096965 _cell_angle_beta 131.29096965 _cell_angle_gamma 71.35119519 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd(AgI2)2 _chemical_formula_sum 'Cd1 Ag2 I4' _cell_volume 280.63205282 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 0.75000000 0.25000000 0.50000000 1 Ag Ag2 1 0.25000000 0.75000000 0.50000000 1 I I3 1 0.86061500 0.37787700 0.00000000 1 I I4 1 0.37787700 0.86061500 0.00000000 1 I I5 1 0.13938500 0.13938500 0.51726200 1 I I6 1 0.62212300 0.62212300 0.48273800 1 " 697721,mp-697721,False,0.07525721604166691,-0.4122526585416673,2002,"# generated using pymatgen data_H8C2NCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63485104 _cell_length_b 9.63485104 _cell_length_c 9.63485104 _cell_angle_alpha 135.20682191 _cell_angle_beta 116.60219587 _cell_angle_gamma 80.94120095 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8C2NCl _chemical_formula_sum 'H32 C8 N4 Cl4' _cell_volume 544.89022983 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.35594800 0.78058600 0.42463900 1 H H1 1 0.64405200 0.21941400 0.57536100 1 H H2 1 0.14405200 0.06869100 0.92463900 1 H H3 1 0.85594800 0.93130900 0.07536100 1 H H4 1 0.28082000 0.53146300 0.25064300 1 H H5 1 0.71918000 0.46853700 0.74935700 1 H H6 1 0.21918000 0.96982300 0.75064300 1 H H7 1 0.78082000 0.03017700 0.24935700 1 H H8 1 0.57003500 0.63858200 0.48587800 1 H H9 1 0.84729500 0.36141800 0.93145200 1 H H10 1 0.92996500 0.91584300 0.56854800 1 H H11 1 0.65270500 0.08415700 0.01412200 1 H H12 1 0.42996500 0.36141800 0.51412200 1 H H13 1 0.15270500 0.63858200 0.06854800 1 H H14 1 0.07003500 0.08415700 0.43145200 1 H H15 1 0.34729500 0.91584300 0.98587800 1 H H16 1 0.51044500 0.44440700 0.19056900 1 H H17 1 0.74616200 0.55559300 0.06603800 1 H H18 1 0.98955500 0.68012400 0.43396200 1 H H19 1 0.75383800 0.31987600 0.30943100 1 H H20 1 0.48955500 0.55559300 0.80943100 1 H H21 1 0.25383800 0.44440700 0.93396200 1 H H22 1 0.01044500 0.31987600 0.56603800 1 H H23 1 0.24616200 0.68012400 0.69056900 1 H H24 1 0.58797600 0.70597600 0.36115800 1 H H25 1 0.65518200 0.29402400 0.88200000 1 H H26 1 0.91202400 0.77318200 0.61800000 1 H H27 1 0.84481800 0.22681800 0.13884200 1 H H28 1 0.41202400 0.29402400 0.63884200 1 H H29 1 0.34481800 0.70597600 0.11800000 1 H H30 1 0.08797600 0.22681800 0.38200000 1 H H31 1 0.15518200 0.77318200 0.86115800 1 C C32 1 0.51653400 0.60310800 0.33332400 1 C C33 1 0.73021600 0.39689200 0.91342700 1 C C34 1 0.98346600 0.81679000 0.58657300 1 C C35 1 0.76978400 0.18321000 0.16667600 1 C C36 1 0.48346600 0.39689200 0.66667600 1 C C37 1 0.26978400 0.60310800 0.08657300 1 C C38 1 0.01653400 0.18321000 0.41342700 1 C C39 1 0.23021600 0.81679000 0.83332400 1 N N40 1 0.35148000 0.63242900 0.28094800 1 N N41 1 0.64852000 0.36757100 0.71905200 1 N N42 1 0.14852000 0.92946800 0.78094800 1 N N43 1 0.85148000 0.07053200 0.21905200 1 Cl Cl44 1 0.35564400 0.05884000 0.70319600 1 Cl Cl45 1 0.64435600 0.94116000 0.29680400 1 Cl Cl46 1 0.14435600 0.34755100 0.20319600 1 Cl Cl47 1 0.85564400 0.65244900 0.79680400 1 " 669508,mp-669508,False,0.0,-1.4012788554166664,2002,"# generated using pymatgen data_TaP2NCl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.27879781 _cell_length_b 8.27879781 _cell_length_c 15.84779780 _cell_angle_alpha 78.39908739 _cell_angle_beta 78.39908739 _cell_angle_gamma 65.46514157 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaP2NCl12 _chemical_formula_sum 'Ta2 P4 N2 Cl24' _cell_volume 959.46215506 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.00000000 0.00000000 0.50000000 1 Ta Ta1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.45999300 0.31855100 0.27048800 1 P P3 1 0.68144900 0.54000700 0.22951200 1 P P4 1 0.31855100 0.45999300 0.77048800 1 P P5 1 0.54000700 0.68144900 0.72951200 1 N N6 1 0.37710200 0.62289800 0.75000000 1 N N7 1 0.62289800 0.37710200 0.25000000 1 Cl Cl8 1 0.76280000 0.50097900 0.67629900 1 Cl Cl9 1 0.26947600 0.40143800 0.66554800 1 Cl Cl10 1 0.40143800 0.26947600 0.16554800 1 Cl Cl11 1 0.50097900 0.76280000 0.17629900 1 Cl Cl12 1 0.10145300 0.21365800 0.52590600 1 Cl Cl13 1 0.04698500 0.08672500 0.34798400 1 Cl Cl14 1 0.49902100 0.23720000 0.82370100 1 Cl Cl15 1 0.08672500 0.04698500 0.84798400 1 Cl Cl16 1 0.09460300 0.51357100 0.85175200 1 Cl Cl17 1 0.90539700 0.48642900 0.14824800 1 Cl Cl18 1 0.91327500 0.95301500 0.15201600 1 Cl Cl19 1 0.70234100 0.22144700 0.50791800 1 Cl Cl20 1 0.21365800 0.10145300 0.02590600 1 Cl Cl21 1 0.95301500 0.91327500 0.65201600 1 Cl Cl22 1 0.29765900 0.77855300 0.49208200 1 Cl Cl23 1 0.22144700 0.70234100 0.00791800 1 Cl Cl24 1 0.51357100 0.09460300 0.35175200 1 Cl Cl25 1 0.78634200 0.89854700 0.97409400 1 Cl Cl26 1 0.23720000 0.49902100 0.32370100 1 Cl Cl27 1 0.48642900 0.90539700 0.64824800 1 Cl Cl28 1 0.89854700 0.78634200 0.47409400 1 Cl Cl29 1 0.73052400 0.59856300 0.33445200 1 Cl Cl30 1 0.59856200 0.73052400 0.83445200 1 Cl Cl31 1 0.77855300 0.29765900 0.99208200 1 " 542397,mp-542397,False,0.0,-2.6578031157327597,2002,"# generated using pymatgen data_LuMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76145200 _cell_length_b 7.22975900 _cell_length_c 8.47310900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuMn2O5 _chemical_formula_sum 'Lu4 Mn8 O20' _cell_volume 352.93811505 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.13707300 0.16962300 1 Lu Lu1 1 0.00000000 0.86292700 0.83037700 1 Lu Lu2 1 0.00000000 0.63707300 0.33037700 1 Lu Lu3 1 0.00000000 0.36292700 0.66962300 1 Mn Mn4 1 0.25200800 0.00000000 0.50000000 1 Mn Mn5 1 0.74799200 0.50000000 0.00000000 1 Mn Mn6 1 0.74799200 0.00000000 0.50000000 1 Mn Mn7 1 0.25200800 0.50000000 0.00000000 1 Mn Mn8 1 0.50000000 0.41269500 0.34757900 1 Mn Mn9 1 0.50000000 0.58730500 0.65242100 1 Mn Mn10 1 0.50000000 0.91269500 0.15242100 1 Mn Mn11 1 0.50000000 0.08730500 0.84757900 1 O O12 1 0.26566700 0.00000000 0.00000000 1 O O13 1 0.73433300 0.50000000 0.50000000 1 O O14 1 0.73433300 0.00000000 0.00000000 1 O O15 1 0.26566700 0.50000000 0.50000000 1 O O16 1 0.00000000 0.16629800 0.43987900 1 O O17 1 0.00000000 0.83370200 0.56012100 1 O O18 1 0.00000000 0.66629800 0.06012100 1 O O19 1 0.00000000 0.33370200 0.93987900 1 O O20 1 0.50000000 0.15056100 0.42825600 1 O O21 1 0.50000000 0.84943900 0.57174400 1 O O22 1 0.50000000 0.65056100 0.07174400 1 O O23 1 0.50000000 0.34943900 0.92825600 1 O O24 1 0.23657300 0.38881000 0.20695300 1 O O25 1 0.23657300 0.61119000 0.79304700 1 O O26 1 0.76342700 0.88881000 0.29304700 1 O O27 1 0.76342700 0.11119000 0.70695300 1 O O28 1 0.76342700 0.61119000 0.79304700 1 O O29 1 0.76342700 0.38881000 0.20695300 1 O O30 1 0.23657300 0.11119000 0.70695300 1 O O31 1 0.23657300 0.88881000 0.29304700 1 " 6604,mp-6604,False,0.016503697166666775,-3.4257252431436784,2002,"# generated using pymatgen data_Na2LiAlF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.44491000 _cell_length_b 5.33241300 _cell_length_c 9.26143162 _cell_angle_alpha 54.95790727 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2LiAlF6 _chemical_formula_sum 'Na4 Li2 Al2 F12' _cell_volume 220.15753149 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.95612000 0.76005000 0.24969000 1 Na Na1 1 0.04388000 0.23995000 0.75031000 1 Na Na2 1 0.54388000 0.76005000 0.74969000 1 Na Na3 1 0.45612000 0.23995000 0.25031000 1 Li Li4 1 0.00000000 0.00000000 0.50000000 1 Li Li5 1 0.50000000 0.00000000 0.00000000 1 Al Al6 1 0.00000000 0.50000000 0.00000000 1 Al Al7 1 0.50000000 0.50000000 0.50000000 1 F F8 1 0.02311300 0.34520500 0.23446600 1 F F9 1 0.47688700 0.34520500 0.73446600 1 F F10 1 0.97688700 0.65479500 0.76553400 1 F F11 1 0.52311300 0.65479500 0.26553400 1 F F12 1 0.19300900 0.18462400 0.03900200 1 F F13 1 0.22489200 0.73255000 0.45629000 1 F F14 1 0.80699100 0.81537600 0.96099800 1 F F15 1 0.30699100 0.18462400 0.53900200 1 F F16 1 0.69300900 0.81537600 0.46099800 1 F F17 1 0.77510800 0.26745000 0.54371000 1 F F18 1 0.27510800 0.73255000 0.95629000 1 F F19 1 0.72489200 0.26745000 0.04371000 1 " 22196,mp-22196,False,0.0012883285964901958,-2.522556754210526,2002,"# generated using pymatgen data_Dy2Cu(GeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.98725900 _cell_length_b 7.28374058 _cell_length_c 8.00866603 _cell_angle_alpha 113.65292160 _cell_angle_beta 87.00960117 _cell_angle_gamma 102.97836385 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Cu(GeO3)4 _chemical_formula_sum 'Dy2 Cu1 Ge4 O12' _cell_volume 259.44048607 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.95483100 0.76956800 0.54813300 1 Dy Dy1 1 0.04516900 0.23043200 0.45186700 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 Ge Ge3 1 0.45958900 0.83207700 0.22319100 1 Ge Ge4 1 0.54041100 0.16792300 0.77680900 1 Ge Ge5 1 0.41955200 0.61692400 0.79511200 1 Ge Ge6 1 0.58044800 0.38307600 0.20488800 1 O O7 1 0.22561300 0.93322000 0.38771100 1 O O8 1 0.77438700 0.06678000 0.61228900 1 O O9 1 0.21152900 0.57548400 0.60893000 1 O O10 1 0.78847100 0.42451600 0.39107000 1 O O11 1 0.58403000 0.65647900 0.28996500 1 O O12 1 0.41597000 0.34352100 0.71003500 1 O O13 1 0.26614100 0.69208600 0.01045100 1 O O14 1 0.25426100 0.22465600 0.19359900 1 O O15 1 0.74573900 0.77534400 0.80640100 1 O O16 1 0.24874600 0.99208800 0.79690100 1 O O17 1 0.75125400 0.00791200 0.20309900 1 O O18 1 0.73385900 0.30791400 0.98954900 1 " 542298,mp-542298,False,0.0,-1.3922539497619049,2002,"# generated using pymatgen data_Ag2F5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19665700 _cell_length_b 7.58895209 _cell_length_c 11.44632362 _cell_angle_alpha 88.02099993 _cell_angle_beta 89.21203781 _cell_angle_gamma 72.83294788 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2F5 _chemical_formula_sum 'Ag8 F20' _cell_volume 431.03935577 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.50000000 0.00000000 1 Ag Ag1 1 0.50000000 0.00000000 0.50000000 1 Ag Ag2 1 0.04280800 0.27789000 0.75337000 1 Ag Ag3 1 0.95719200 0.72211000 0.24663000 1 Ag Ag4 1 0.50000000 0.00000000 0.00000000 1 Ag Ag5 1 0.50000000 0.50000000 0.50000000 1 Ag Ag6 1 0.04598500 0.78481500 0.76561200 1 Ag Ag7 1 0.95401500 0.21518500 0.23438800 1 F F8 1 0.44979300 0.26671700 0.42766600 1 F F9 1 0.55020700 0.73328300 0.57233400 1 F F10 1 0.67274100 0.77090900 0.09550000 1 F F11 1 0.32725900 0.22909100 0.90450000 1 F F12 1 0.47990300 0.16158500 0.13241500 1 F F13 1 0.52009700 0.83841500 0.86758500 1 F F14 1 0.94403500 0.02346300 0.84650600 1 F F15 1 0.05596500 0.97653700 0.15349400 1 F F16 1 0.63892000 0.87798200 0.34592100 1 F F17 1 0.36108000 0.12201800 0.65407900 1 F F18 1 0.79353300 0.33908100 0.60103600 1 F F19 1 0.20646700 0.66091900 0.39896400 1 F F20 1 0.87205700 0.35594200 0.08125900 1 F F21 1 0.12794300 0.64405800 0.91874100 1 F F22 1 0.72173800 0.43844600 0.84911800 1 F F23 1 0.27826200 0.56155400 0.15088200 1 F F24 1 0.15385900 0.54510900 0.68614400 1 F F25 1 0.84614100 0.45489100 0.31385600 1 F F26 1 0.95131800 0.92243100 0.61747500 1 F F27 1 0.04868200 0.07756900 0.38252500 1 " 698084,mp-698084,False,0.37206888087499923,-0.6450964102500002,2002,"# generated using pymatgen data_H4NClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90014800 _cell_length_b 7.57347300 _cell_length_c 9.35744100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H4NClO4 _chemical_formula_sum 'H16 N4 Cl4 O16' _cell_volume 418.13361641 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.82767100 0.07276600 0.30342600 1 H H1 1 0.32767100 0.92723400 0.69657400 1 H H2 1 0.32767100 0.57276600 0.19657400 1 H H3 1 0.82767100 0.42723400 0.80342600 1 H H4 1 0.59281600 0.12642200 0.39725600 1 H H5 1 0.09281600 0.87357800 0.60274400 1 H H6 1 0.09281600 0.62642200 0.10274400 1 H H7 1 0.59281600 0.37357800 0.89725600 1 H H8 1 0.77880200 0.28339300 0.35116400 1 H H9 1 0.27880200 0.71660700 0.64883600 1 H H10 1 0.27880200 0.78339300 0.14883600 1 H H11 1 0.77880200 0.21660700 0.85116400 1 H H12 1 0.61735200 0.19021300 0.22517300 1 H H13 1 0.11735200 0.80978700 0.77482700 1 H H14 1 0.11735200 0.69021300 0.27482700 1 H H15 1 0.61735200 0.30978700 0.72517300 1 N N16 1 0.70442600 0.16697800 0.31890200 1 N N17 1 0.20442600 0.83302200 0.68109800 1 N N18 1 0.20442600 0.66697800 0.18109800 1 N N19 1 0.70442600 0.33302200 0.81890200 1 Cl Cl20 1 0.20068100 0.30796000 0.56818300 1 Cl Cl21 1 0.70068100 0.69204000 0.43181700 1 Cl Cl22 1 0.70068100 0.80796000 0.93181700 1 Cl Cl23 1 0.20068100 0.19204000 0.06818300 1 O O24 1 0.40078800 0.19085100 0.58220600 1 O O25 1 0.90078800 0.80914900 0.41779400 1 O O26 1 0.90078800 0.69085100 0.91779400 1 O O27 1 0.40078800 0.30914900 0.08220600 1 O O28 1 0.20546200 0.43551800 0.68565900 1 O O29 1 0.70546200 0.56448200 0.31434100 1 O O30 1 0.70546200 0.93551800 0.81434100 1 O O31 1 0.20546200 0.06448200 0.18565900 1 O O32 1 0.99557500 0.19995600 0.57771000 1 O O33 1 0.49557500 0.80004400 0.42229000 1 O O34 1 0.49557500 0.69995600 0.92229000 1 O O35 1 0.99557500 0.30004400 0.07771000 1 O O36 1 0.20872600 0.39806200 0.43139100 1 O O37 1 0.70872600 0.60193800 0.56860900 1 O O38 1 0.70872600 0.89806200 0.06860900 1 O O39 1 0.20872600 0.10193800 0.93139100 1 " 6788,mp-6788,False,0.0,-2.8321901120652173,2002,"# generated using pymatgen data_La3Ga5SnO14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35378386 _cell_length_b 8.35378386 _cell_length_c 5.21875200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999889 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Ga5SnO14 _chemical_formula_sum 'La3 Ga5 Sn1 O14' _cell_volume 315.40150745 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.57254000 0.57254000 0.00000000 1 La La1 1 0.00000000 0.42746000 0.00000000 1 La La2 1 0.42746000 0.00000000 0.00000000 1 Ga Ga3 1 0.66666700 0.33333300 0.53028800 1 Ga Ga4 1 0.33333300 0.66666700 0.46971200 1 Ga Ga5 1 0.24514900 0.24514900 0.50000000 1 Ga Ga6 1 0.00000000 0.75485100 0.50000000 1 Ga Ga7 1 0.75485100 0.00000000 0.50000000 1 Sn Sn8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.08223600 0.22791600 0.75810500 1 O O10 1 0.77208400 0.85432000 0.75810500 1 O O11 1 0.14568000 0.91776400 0.75810500 1 O O12 1 0.85432000 0.77208400 0.24189500 1 O O13 1 0.91776400 0.14568000 0.24189500 1 O O14 1 0.22791600 0.08223600 0.24189500 1 O O15 1 0.31568400 0.46009100 0.30244600 1 O O16 1 0.53990900 0.85559300 0.30244600 1 O O17 1 0.14440700 0.68431600 0.30244600 1 O O18 1 0.33333300 0.66666700 0.81908500 1 O O19 1 0.66666700 0.33333300 0.18091500 1 O O20 1 0.46009100 0.31568400 0.69755400 1 O O21 1 0.68431600 0.14440700 0.69755400 1 O O22 1 0.85559300 0.53990900 0.69755400 1 " 556136,mp-556136,False,0.0,-1.635850907555555,2002,"# generated using pymatgen data_KMoIO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56546600 _cell_length_b 7.72046900 _cell_length_c 10.94269539 _cell_angle_alpha 68.23679210 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMoIO6 _chemical_formula_sum 'K4 Mo4 I4 O24' _cell_volume 593.59522111 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.27116500 0.08112800 0.07740500 1 K K1 1 0.77116500 0.91887200 0.42259500 1 K K2 1 0.72883500 0.91887200 0.92259500 1 K K3 1 0.22883500 0.08112800 0.57740500 1 Mo Mo4 1 0.00137400 0.50957200 0.72182900 1 Mo Mo5 1 0.50137400 0.49042800 0.77817100 1 Mo Mo6 1 0.99862600 0.49042800 0.27817100 1 Mo Mo7 1 0.49862600 0.50957200 0.22182900 1 I I8 1 0.32540800 0.68767700 0.45582600 1 I I9 1 0.17459200 0.68767700 0.95582600 1 I I10 1 0.67459200 0.31232300 0.54417400 1 I I11 1 0.82540800 0.31232300 0.04417400 1 O O12 1 0.95252300 0.27130600 0.91109400 1 O O13 1 0.04747700 0.72869400 0.08890600 1 O O14 1 0.02882400 0.35188300 0.13081700 1 O O15 1 0.25612300 0.47595000 0.80189000 1 O O16 1 0.94890100 0.64566100 0.35567000 1 O O17 1 0.97117600 0.64811700 0.86918300 1 O O18 1 0.71296800 0.07275800 0.64682500 1 O O19 1 0.47117600 0.35188300 0.63081700 1 O O20 1 0.28703200 0.92724200 0.35317500 1 O O21 1 0.52882400 0.64811700 0.36918300 1 O O22 1 0.45252300 0.72869400 0.58890600 1 O O23 1 0.78703200 0.07275800 0.14682500 1 O O24 1 0.55109900 0.64566100 0.85567000 1 O O25 1 0.74387700 0.52405000 0.19811000 1 O O26 1 0.24387700 0.47595000 0.30189000 1 O O27 1 0.75612300 0.52405000 0.69811000 1 O O28 1 0.21296800 0.92724200 0.85317500 1 O O29 1 0.44890100 0.35433900 0.14433000 1 O O30 1 0.43405800 0.72839600 0.10014700 1 O O31 1 0.93405800 0.27160400 0.39985300 1 O O32 1 0.56594200 0.27160400 0.89985300 1 O O33 1 0.06594200 0.72839600 0.60014700 1 O O34 1 0.05109900 0.35433900 0.64433000 1 O O35 1 0.54747700 0.27130600 0.41109400 1 " 1106025,mp-1106025,False,0.005106431764705377,-0.4977435335294114,2002,"# generated using pymatgen data_Bi6Te10Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.50940810 _cell_length_b 4.50940810 _cell_length_c 34.35303888 _cell_angle_alpha 86.23678249 _cell_angle_beta 86.23678249 _cell_angle_gamma 59.99999853 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi6Te10Pb _chemical_formula_sum 'Bi6 Te10 Pb1' _cell_volume 603.23156068 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.29462800 0.29462800 0.11611600 1 Bi Bi1 1 0.70537200 0.70537200 0.88388400 1 Bi Bi2 1 0.23541900 0.23541900 0.29374300 1 Bi Bi3 1 0.76458100 0.76458100 0.70625700 1 Bi Bi4 1 0.47025000 0.47025000 0.58925100 1 Bi Bi5 1 0.52975000 0.52975000 0.41074900 1 Te Te6 1 0.35248800 0.35248800 0.94253500 1 Te Te7 1 0.64751200 0.64751200 0.05746500 1 Te Te8 1 0.05460900 0.05460900 0.83617300 1 Te Te9 1 0.94539100 0.94539100 0.16382700 1 Te Te10 1 0.41496600 0.41496600 0.75510200 1 Te Te11 1 0.58503400 0.58503400 0.24489800 1 Te Te12 1 0.11738200 0.11738200 0.64785300 1 Te Te13 1 0.88261800 0.88261800 0.35214700 1 Te Te14 1 0.18006600 0.18006600 0.45980300 1 Te Te15 1 0.81993400 0.81993400 0.54019700 1 Pb Pb16 1 0.00000000 0.00000000 0.00000000 1 " 1194050,mp-1194050,False,0.01489053773809701,-1.7792297373214276,2002,"# generated using pymatgen data_Gd3Si2S8Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74280379 _cell_length_b 8.74280379 _cell_length_c 10.86200827 _cell_angle_alpha 81.53924154 _cell_angle_beta 81.53924154 _cell_angle_gamma 51.46348246 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3Si2S8Br _chemical_formula_sum 'Gd6 Si4 S16 Br2' _cell_volume 640.71418566 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.92491600 0.67694800 0.68056400 1 Gd Gd1 1 0.32305200 0.07508400 0.81943600 1 Gd Gd2 1 0.07508400 0.32305200 0.31943600 1 Gd Gd3 1 0.67694800 0.92491600 0.18056400 1 Gd Gd4 1 0.62901300 0.37098700 0.75000000 1 Gd Gd5 1 0.37098700 0.62901300 0.25000000 1 Si Si6 1 0.30596600 0.37941500 0.02397900 1 Si Si7 1 0.62058500 0.69403400 0.47602100 1 Si Si8 1 0.69403400 0.62058500 0.97602100 1 Si Si9 1 0.37941500 0.30596600 0.52397900 1 S S10 1 0.10211500 0.61360000 0.14071700 1 S S11 1 0.38640000 0.89788500 0.35928300 1 S S12 1 0.89788500 0.38640000 0.85928200 1 S S13 1 0.61360000 0.10211500 0.64071800 1 S S14 1 0.28334500 0.15067100 0.08711600 1 S S15 1 0.84932900 0.71665500 0.41288400 1 S S16 1 0.71665500 0.84932900 0.91288400 1 S S17 1 0.15067100 0.28334500 0.58711600 1 S S18 1 0.60021800 0.26623000 0.03514000 1 S S19 1 0.73377000 0.39978200 0.46486000 1 S S20 1 0.39978200 0.73377000 0.96486000 1 S S21 1 0.26623000 0.60021800 0.53514000 1 S S22 1 0.25994500 0.45002600 0.83026500 1 S S23 1 0.54997400 0.74005500 0.66973500 1 S S24 1 0.74005500 0.54997400 0.16973500 1 S S25 1 0.45002600 0.25994500 0.33026500 1 Br Br26 1 0.98606600 0.01393400 0.25000000 1 Br Br27 1 0.01393400 0.98606600 0.75000000 1 " 1195762,mp-1195762,False,0.0774199989018074,-0.8561235206758723,2002,"# generated using pymatgen data_Hg12Se6O25 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.69263235 _cell_length_b 9.69263235 _cell_length_c 9.69263254 _cell_angle_alpha 107.96001451 _cell_angle_beta 107.96001451 _cell_angle_gamma 107.96001764 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg12Se6O25 _chemical_formula_sum 'Hg12 Se6 O25' _cell_volume 737.59166638 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.25480500 0.84005600 0.88877200 1 Hg Hg1 1 0.88877200 0.25480500 0.84005600 1 Hg Hg2 1 0.84005600 0.88877200 0.25480500 1 Hg Hg3 1 0.74519500 0.15994400 0.11122800 1 Hg Hg4 1 0.11122800 0.74519500 0.15994400 1 Hg Hg5 1 0.15994400 0.11122800 0.74519500 1 Hg Hg6 1 0.01375800 0.32700300 0.54383500 1 Hg Hg7 1 0.54383500 0.01375800 0.32700300 1 Hg Hg8 1 0.32700300 0.54383500 0.01375800 1 Hg Hg9 1 0.98624200 0.67299700 0.45616500 1 Hg Hg10 1 0.45616500 0.98624200 0.67299700 1 Hg Hg11 1 0.67299700 0.45616500 0.98624200 1 Se Se12 1 0.66095800 0.79092900 0.50293200 1 Se Se13 1 0.50293200 0.66095800 0.79092900 1 Se Se14 1 0.79092900 0.50293200 0.66095800 1 Se Se15 1 0.33904200 0.20907100 0.49706800 1 Se Se16 1 0.49706800 0.33904200 0.20907100 1 Se Se17 1 0.20907100 0.49706800 0.33904200 1 O O18 1 0.97597700 0.58620800 0.65163400 1 O O19 1 0.65163400 0.97597700 0.58620800 1 O O20 1 0.58620800 0.65163400 0.97597700 1 O O21 1 0.02402300 0.41379200 0.34836600 1 O O22 1 0.34836600 0.02402300 0.41379200 1 O O23 1 0.41379200 0.34836600 0.02402300 1 O O24 1 0.30130600 0.57220400 0.74505800 1 O O25 1 0.74505800 0.30130600 0.57220400 1 O O26 1 0.57220400 0.74505800 0.30130600 1 O O27 1 0.69869400 0.42779600 0.25494200 1 O O28 1 0.25494200 0.69869400 0.42779600 1 O O29 1 0.42779600 0.25494200 0.69869400 1 O O30 1 0.86183000 0.85827800 0.54744500 1 O O31 1 0.54744500 0.86183000 0.85827800 1 O O32 1 0.85827800 0.54744500 0.86183000 1 O O33 1 0.13817000 0.14172200 0.45255500 1 O O34 1 0.45255500 0.13817000 0.14172200 1 O O35 1 0.14172200 0.45255500 0.13817000 1 O O36 1 0.22346600 0.91777100 0.70469800 1 O O37 1 0.70469800 0.22346600 0.91777100 1 O O38 1 0.91777100 0.70469800 0.22346600 1 O O39 1 0.77653400 0.08222900 0.29530200 1 O O40 1 0.29530200 0.77653400 0.08222900 1 O O41 1 0.08222900 0.29530200 0.77653400 1 O O42 1 0.00000000 0.00000000 0.00000000 1 " 556422,mp-556422,False,0.0,-2.1296624100000003,2002,"# generated using pymatgen data_NbCl3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.50113500 _cell_length_b 11.50113500 _cell_length_c 4.00107200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCl3O _chemical_formula_sum 'Nb4 Cl12 O4' _cell_volume 529.24622514 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.62300800 0.87699200 0.69556600 1 Nb Nb1 1 0.12300800 0.62300800 0.30443400 1 Nb Nb2 1 0.37699200 0.12300800 0.69556600 1 Nb Nb3 1 0.87699200 0.37699200 0.30443400 1 Cl Cl4 1 0.09835800 0.40164200 0.23776000 1 Cl Cl5 1 0.82066500 0.89959800 0.75489100 1 Cl Cl6 1 0.17933500 0.10040200 0.75489100 1 Cl Cl7 1 0.40164200 0.90164200 0.76224000 1 Cl Cl8 1 0.90164200 0.59835800 0.23776000 1 Cl Cl9 1 0.60040200 0.67933500 0.75489100 1 Cl Cl10 1 0.39959800 0.32066500 0.75489100 1 Cl Cl11 1 0.89959800 0.17933500 0.24510900 1 Cl Cl12 1 0.59835800 0.09835800 0.76224000 1 Cl Cl13 1 0.67933500 0.39959800 0.24510900 1 Cl Cl14 1 0.32066500 0.60040200 0.24510900 1 Cl Cl15 1 0.10040200 0.82066500 0.24510900 1 O O16 1 0.11481800 0.61481800 0.75234700 1 O O17 1 0.61481800 0.88518200 0.24765300 1 O O18 1 0.38518200 0.11481800 0.24765300 1 O O19 1 0.88518200 0.38518200 0.75234700 1 " 697945,mp-697945,False,0.0,-1.4983189066151321,2002,"# generated using pymatgen data_K2CdH4(SeO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70858600 _cell_length_b 7.69968953 _cell_length_c 11.59073646 _cell_angle_alpha 72.15109725 _cell_angle_beta 74.46356278 _cell_angle_gamma 70.04296130 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CdH4(SeO5)2 _chemical_formula_sum 'K4 Cd2 H8 Se4 O20' _cell_volume 526.67796902 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.79798600 0.74779500 0.40111900 1 K K1 1 0.20201400 0.25220500 0.59888100 1 K K2 1 0.72975400 0.26671300 0.07871900 1 K K3 1 0.27024600 0.73328700 0.92128100 1 Cd Cd4 1 0.75159600 0.97358200 0.74869600 1 Cd Cd5 1 0.24840400 0.02641800 0.25130400 1 H H6 1 0.69840200 0.36087500 0.65703200 1 H H7 1 0.30159800 0.63912500 0.34296800 1 H H8 1 0.66303500 0.31139600 0.80170000 1 H H9 1 0.33696500 0.68860400 0.19830000 1 H H10 1 0.64734000 0.66570000 0.70723500 1 H H11 1 0.35266000 0.33430000 0.29276500 1 H H12 1 0.83122300 0.58466000 0.79170900 1 H H13 1 0.16877700 0.41534000 0.20829100 1 Se Se14 1 0.73748900 0.76528400 0.08410400 1 Se Se15 1 0.26251100 0.23471600 0.91589600 1 Se Se16 1 0.73892300 0.23125200 0.42464000 1 Se Se17 1 0.26107700 0.76874800 0.57536000 1 O O18 1 0.95500300 0.60309400 0.13130200 1 O O19 1 0.04499700 0.39690600 0.86869800 1 O O20 1 0.56061600 0.66335600 0.07406300 1 O O21 1 0.43938400 0.33664400 0.92593700 1 O O22 1 0.81912000 0.90512900 0.94795200 1 O O23 1 0.18088000 0.09487100 0.05204800 1 O O24 1 0.62107900 0.90663100 0.18482200 1 O O25 1 0.37892100 0.09336900 0.81517800 1 O O26 1 0.87873000 0.34921700 0.45364400 1 O O27 1 0.12127000 0.65078300 0.54635600 1 O O28 1 0.50518800 0.37504200 0.38384600 1 O O29 1 0.49481200 0.62495800 0.61615400 1 O O30 1 0.68036600 0.06077000 0.54934400 1 O O31 1 0.31963400 0.93923000 0.45065600 1 O O32 1 0.87768800 0.12071500 0.30929200 1 O O33 1 0.12231200 0.87928500 0.69070800 1 O O34 1 0.77012800 0.28002900 0.72716600 1 O O35 1 0.22987200 0.71997100 0.27283400 1 O O36 1 0.69529600 0.68361400 0.77607600 1 O O37 1 0.30470400 0.31638600 0.22392400 1 " 542389,mp-542389,False,0.0,-0.44152191192307666,2002,"# generated using pymatgen data_Dy(SiNi5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16281800 _cell_length_b 8.16281800 _cell_length_c 4.66751600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy(SiNi5)2 _chemical_formula_sum 'Dy2 Si4 Ni20' _cell_volume 311.00404838 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.50000000 0.22115900 1 Dy Dy1 1 0.50000000 0.00000000 0.77884100 1 Si Si2 1 0.75000000 0.75000000 0.50000000 1 Si Si3 1 0.25000000 0.75000000 0.50000000 1 Si Si4 1 0.75000000 0.25000000 0.50000000 1 Si Si5 1 0.25000000 0.25000000 0.50000000 1 Ni Ni6 1 0.75000000 0.25000000 0.00000000 1 Ni Ni7 1 0.75000000 0.75000000 0.00000000 1 Ni Ni8 1 0.25000000 0.25000000 0.00000000 1 Ni Ni9 1 0.25000000 0.75000000 0.00000000 1 Ni Ni10 1 0.35288000 0.50000000 0.23855800 1 Ni Ni11 1 0.00000000 0.14712000 0.23855800 1 Ni Ni12 1 0.00000000 0.85288000 0.23855800 1 Ni Ni13 1 0.64712000 0.50000000 0.23855800 1 Ni Ni14 1 0.14712000 0.00000000 0.76144200 1 Ni Ni15 1 0.85288000 0.00000000 0.76144200 1 Ni Ni16 1 0.50000000 0.35288000 0.76144200 1 Ni Ni17 1 0.50000000 0.64712000 0.76144200 1 Ni Ni18 1 0.77641100 0.50000000 0.72884100 1 Ni Ni19 1 0.00000000 0.72358900 0.72884100 1 Ni Ni20 1 0.00000000 0.27641100 0.72884100 1 Ni Ni21 1 0.22358900 0.50000000 0.72884100 1 Ni Ni22 1 0.72358900 0.00000000 0.27115900 1 Ni Ni23 1 0.27641100 0.00000000 0.27115900 1 Ni Ni24 1 0.50000000 0.77641100 0.27115900 1 Ni Ni25 1 0.50000000 0.22358900 0.27115900 1 " 556450,mp-556450,False,0.0,-3.093083114791666,2002,"# generated using pymatgen data_PrB2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25151700 _cell_length_b 6.60949984 _cell_length_c 8.18621789 _cell_angle_alpha 97.87490128 _cell_angle_beta 89.02291273 _cell_angle_gamma 107.79549267 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrB2ClO4 _chemical_formula_sum 'Pr2 B4 Cl2 O8' _cell_volume 216.88889041 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.79309100 0.03403800 0.77814700 1 Pr Pr1 1 0.20690900 0.96596200 0.22185300 1 B B2 1 0.16898800 0.65173200 0.85131600 1 B B3 1 0.56638200 0.43777400 0.80430900 1 B B4 1 0.43361800 0.56222600 0.19569100 1 B B5 1 0.83101200 0.34826800 0.14868400 1 Cl Cl6 1 0.14611000 0.80036000 0.54324300 1 Cl Cl7 1 0.85389000 0.19964000 0.45675700 1 O O8 1 0.63021900 0.76429600 0.21071300 1 O O9 1 0.09548900 0.53550600 0.17910100 1 O O10 1 0.83742500 0.15273300 0.07864700 1 O O11 1 0.36978100 0.23570400 0.78928700 1 O O12 1 0.90451100 0.46449400 0.82089900 1 O O13 1 0.16257500 0.84726700 0.92135300 1 O O14 1 0.48193200 0.62772700 0.81539500 1 O O15 1 0.51806800 0.37227300 0.18460500 1 " 21548,mp-21548,False,0.0,-0.44675981384615465,2002,"# generated using pymatgen data_Er(SiNi5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.14684100 _cell_length_b 8.14684100 _cell_length_c 4.66291100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er(SiNi5)2 _chemical_formula_sum 'Er2 Si4 Ni20' _cell_volume 309.48215122 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.00000000 0.77831200 1 Er Er1 1 0.00000000 0.50000000 0.22168800 1 Si Si2 1 0.75000000 0.75000000 0.50000000 1 Si Si3 1 0.25000000 0.25000000 0.50000000 1 Si Si4 1 0.75000000 0.25000000 0.50000000 1 Si Si5 1 0.25000000 0.75000000 0.50000000 1 Ni Ni6 1 0.25000000 0.25000000 0.00000000 1 Ni Ni7 1 0.25000000 0.75000000 0.00000000 1 Ni Ni8 1 0.50000000 0.22239600 0.27082500 1 Ni Ni9 1 0.75000000 0.75000000 0.00000000 1 Ni Ni10 1 0.75000000 0.25000000 0.00000000 1 Ni Ni11 1 0.50000000 0.77760400 0.27082500 1 Ni Ni12 1 0.35256400 0.50000000 0.23929300 1 Ni Ni13 1 0.00000000 0.14743600 0.23929300 1 Ni Ni14 1 0.00000000 0.85256400 0.23929300 1 Ni Ni15 1 0.64743600 0.50000000 0.23929300 1 Ni Ni16 1 0.14743600 0.00000000 0.76070700 1 Ni Ni17 1 0.85256400 0.00000000 0.76070700 1 Ni Ni18 1 0.50000000 0.35256400 0.76070700 1 Ni Ni19 1 0.50000000 0.64743600 0.76070700 1 Ni Ni20 1 0.77760400 0.50000000 0.72917500 1 Ni Ni21 1 0.00000000 0.72239600 0.72917500 1 Ni Ni22 1 0.00000000 0.27760400 0.72917500 1 Ni Ni23 1 0.22239600 0.50000000 0.72917500 1 Ni Ni24 1 0.72239600 0.00000000 0.27082500 1 Ni Ni25 1 0.27760400 0.00000000 0.27082500 1 " 542390,mp-542390,False,0.0,-0.4442383603846156,2002,"# generated using pymatgen data_Ho(SiNi5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.15331600 _cell_length_b 8.15331600 _cell_length_c 4.66919100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho(SiNi5)2 _chemical_formula_sum 'Ho2 Si4 Ni20' _cell_volume 310.39176405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.22227300 1 Ho Ho1 1 0.50000000 0.00000000 0.77772700 1 Si Si2 1 0.75000000 0.75000000 0.50000000 1 Si Si3 1 0.25000000 0.75000000 0.50000000 1 Si Si4 1 0.75000000 0.25000000 0.50000000 1 Si Si5 1 0.25000000 0.25000000 0.50000000 1 Ni Ni6 1 0.75000000 0.25000000 0.00000000 1 Ni Ni7 1 0.75000000 0.75000000 0.00000000 1 Ni Ni8 1 0.25000000 0.25000000 0.00000000 1 Ni Ni9 1 0.25000000 0.75000000 0.00000000 1 Ni Ni10 1 0.35275900 0.50000000 0.23878100 1 Ni Ni11 1 0.00000000 0.14724100 0.23878100 1 Ni Ni12 1 0.00000000 0.85275900 0.23878100 1 Ni Ni13 1 0.64724100 0.50000000 0.23878100 1 Ni Ni14 1 0.14724100 0.00000000 0.76121900 1 Ni Ni15 1 0.85275900 0.00000000 0.76121900 1 Ni Ni16 1 0.50000000 0.35275900 0.76121900 1 Ni Ni17 1 0.50000000 0.64724100 0.76121900 1 Ni Ni18 1 0.77718000 0.50000000 0.72909400 1 Ni Ni19 1 0.00000000 0.72282000 0.72909400 1 Ni Ni20 1 0.00000000 0.27718000 0.72909400 1 Ni Ni21 1 0.22282000 0.50000000 0.72909400 1 Ni Ni22 1 0.72282000 0.00000000 0.27090600 1 Ni Ni23 1 0.27718000 0.00000000 0.27090600 1 Ni Ni24 1 0.50000000 0.77718000 0.27090600 1 Ni Ni25 1 0.50000000 0.22282000 0.27090600 1 " 697926,mp-697926,False,0.0,-1.533032492732371,2002,"# generated using pymatgen data_LiCd2HSe2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.46481900 _cell_length_b 5.91651600 _cell_length_c 11.70288365 _cell_angle_alpha 89.49717806 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCd2HSe2O7 _chemical_formula_sum 'Li4 Cd8 H4 Se8 O28' _cell_volume 724.55928774 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.81161600 0.62902600 0.86074700 1 Li Li1 1 0.31161600 0.37097400 0.63925300 1 Li Li2 1 0.18838400 0.37097400 0.13925300 1 Li Li3 1 0.68838400 0.62902600 0.36074700 1 Cd Cd4 1 0.89704300 0.38089900 0.60456400 1 Cd Cd5 1 0.39704300 0.61910100 0.89543600 1 Cd Cd6 1 0.10295700 0.61910100 0.39543600 1 Cd Cd7 1 0.60295700 0.38089900 0.10456400 1 Cd Cd8 1 0.11810600 0.85230400 0.70516200 1 Cd Cd9 1 0.61810600 0.14769600 0.79483800 1 Cd Cd10 1 0.88189400 0.14769600 0.29483800 1 Cd Cd11 1 0.38189400 0.85230400 0.20516200 1 H H12 1 0.91730500 0.82806100 0.54489800 1 H H13 1 0.41730500 0.17193900 0.95510200 1 H H14 1 0.08269500 0.17193900 0.45510200 1 H H15 1 0.58269500 0.82806100 0.04489800 1 Se Se16 1 0.66537200 0.10441200 0.49838300 1 Se Se17 1 0.16537200 0.89558800 0.00161700 1 Se Se18 1 0.33462800 0.89558800 0.50161700 1 Se Se19 1 0.83462800 0.10441200 0.99838300 1 Se Se20 1 0.58939900 0.62155700 0.65598200 1 Se Se21 1 0.08939900 0.37844300 0.84401800 1 Se Se22 1 0.41060100 0.37844300 0.34401800 1 Se Se23 1 0.91060100 0.62155700 0.15598200 1 O O24 1 0.74575600 0.05867500 0.62641500 1 O O25 1 0.24575600 0.94132500 0.87358500 1 O O26 1 0.25424400 0.94132500 0.37358500 1 O O27 1 0.75424400 0.05867500 0.12641500 1 O O28 1 0.72953700 0.36511800 0.46197500 1 O O29 1 0.22953700 0.63488200 0.03802500 1 O O30 1 0.27046300 0.63488200 0.53802500 1 O O31 1 0.77046300 0.36511800 0.96197500 1 O O32 1 0.74933000 0.92949300 0.40736100 1 O O33 1 0.24933000 0.07050700 0.09263900 1 O O34 1 0.25067000 0.07050700 0.59263900 1 O O35 1 0.75067000 0.92949300 0.90736100 1 O O36 1 0.49714600 0.38029800 0.66927300 1 O O37 1 0.99714600 0.61970200 0.83072700 1 O O38 1 0.50285400 0.61970200 0.33072700 1 O O39 1 0.00285400 0.38029800 0.16927300 1 O O40 1 0.72519300 0.52134900 0.72391800 1 O O41 1 0.22519300 0.47865100 0.77608200 1 O O42 1 0.27480700 0.47865100 0.27608200 1 O O43 1 0.77480700 0.52134900 0.22391800 1 O O44 1 0.51747500 0.79536800 0.75759400 1 O O45 1 0.01747500 0.20463200 0.74240600 1 O O46 1 0.48252500 0.20463200 0.24240600 1 O O47 1 0.98252500 0.79536800 0.25759400 1 O O48 1 0.98789300 0.72368500 0.56031500 1 O O49 1 0.48789300 0.27631500 0.93968500 1 O O50 1 0.01210700 0.27631500 0.43968500 1 O O51 1 0.51210700 0.72368500 0.06031500 1 " 697960,mp-697960,False,0.002216493976173517,-2.7937620802791456,2002,"# generated using pymatgen data_Ba2Na2B10H2O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68982722 _cell_length_b 6.68982722 _cell_length_c 9.47919743 _cell_angle_alpha 87.06748970 _cell_angle_beta 87.06748970 _cell_angle_gamma 60.54650779 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Na2B10H2O19 _chemical_formula_sum 'Ba2 Na2 B10 H2 O19' _cell_volume 368.75173396 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66884600 0.66848700 0.10730900 1 Ba Ba1 1 0.33151300 0.33115400 0.89269100 1 Na Na2 1 0.69272900 0.30727100 0.50000000 1 Na Na3 1 0.21142800 0.78857200 0.50000000 1 B B4 1 0.69283600 0.80250500 0.53211600 1 B B5 1 0.19749500 0.30716400 0.46788400 1 B B6 1 0.64660500 0.68080700 0.77770600 1 B B7 1 0.31919300 0.35339500 0.22229400 1 B B8 1 0.82220600 0.94284800 0.73192000 1 B B9 1 0.05715200 0.17779400 0.26808000 1 B B10 1 0.20432300 0.86080300 0.82755900 1 B B11 1 0.13919700 0.79567700 0.17244100 1 B B12 1 0.85822200 0.24658100 0.86424100 1 B B13 1 0.75341900 0.14177800 0.13575900 1 H H14 1 0.05743000 0.35916800 0.66402400 1 H H15 1 0.64083200 0.94257000 0.33597600 1 O O16 1 0.07404800 0.78658900 0.76189500 1 O O17 1 0.21341100 0.92595200 0.23810500 1 O O18 1 0.92220800 0.88791700 0.12383000 1 O O19 1 0.11208300 0.07779200 0.87617000 1 O O20 1 0.80180300 0.91632600 0.57473600 1 O O21 1 0.08367400 0.19819700 0.42526400 1 O O22 1 0.66865300 0.88015500 0.81413700 1 O O23 1 0.11984500 0.33134700 0.18586300 1 O O24 1 0.61849100 0.68066800 0.61941700 1 O O25 1 0.31933200 0.38150900 0.38058300 1 O O26 1 0.19164400 0.35151800 0.61070100 1 O O27 1 0.64848200 0.80835600 0.38929900 1 O O28 1 0.75978400 0.18146500 0.74996800 1 O O29 1 0.81853500 0.24021600 0.25003200 1 O O30 1 0.84874200 0.46893700 0.82635500 1 O O31 1 0.53106300 0.15125800 0.17364500 1 O O32 1 0.43358100 0.69870100 0.84886500 1 O O33 1 0.30129900 0.56641900 0.15113500 1 O O34 1 0.73459700 0.26540300 0.00000000 1 " 542299,mp-542299,False,0.0,-1.33258958,2002,"# generated using pymatgen data_Rb2Co2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18182500 _cell_length_b 7.91738800 _cell_length_c 12.03813700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Co2O3 _chemical_formula_sum 'Rb8 Co8 O12' _cell_volume 589.19345866 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.00539200 0.37941800 1 Rb Rb1 1 0.75000000 0.99460800 0.62058200 1 Rb Rb2 1 0.75000000 0.50539200 0.12058200 1 Rb Rb3 1 0.25000000 0.49460800 0.87941800 1 Rb Rb4 1 0.25000000 0.87554000 0.05806700 1 Rb Rb5 1 0.75000000 0.12446000 0.94193300 1 Rb Rb6 1 0.75000000 0.37554000 0.44193300 1 Rb Rb7 1 0.25000000 0.62446000 0.55806700 1 Co Co8 1 0.25000000 0.58972700 0.26498800 1 Co Co9 1 0.75000000 0.41027300 0.73501200 1 Co Co10 1 0.75000000 0.08972700 0.23501200 1 Co Co11 1 0.25000000 0.91027300 0.76498800 1 Co Co12 1 0.25000000 0.27512900 0.15165500 1 Co Co13 1 0.75000000 0.72487100 0.84834500 1 Co Co14 1 0.75000000 0.77512900 0.34834500 1 Co Co15 1 0.25000000 0.22487100 0.65165500 1 O O16 1 0.25000000 0.51523600 0.12045200 1 O O17 1 0.75000000 0.48476400 0.87954800 1 O O18 1 0.75000000 0.01523600 0.37954800 1 O O19 1 0.25000000 0.98476400 0.62045200 1 O O20 1 0.99217900 0.16029500 0.15042100 1 O O21 1 0.49217900 0.83970500 0.84957900 1 O O22 1 0.00782100 0.66029500 0.34957900 1 O O23 1 0.50782100 0.33970500 0.65042100 1 O O24 1 0.00782100 0.83970500 0.84957900 1 O O25 1 0.50782100 0.16029500 0.15042100 1 O O26 1 0.99217900 0.33970500 0.65042100 1 O O27 1 0.49217900 0.66029500 0.34957900 1 " 1197826,mp-1197826,False,0.024135672192274527,-1.9509651695769223,2002,"# generated using pymatgen data_K3VMo3H4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.01049759 _cell_length_b 10.01049759 _cell_length_c 9.50735401 _cell_angle_alpha 61.71118334 _cell_angle_beta 61.71118334 _cell_angle_gamma 82.03561332 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3VMo3H4O15 _chemical_formula_sum 'K6 V2 Mo6 H8 O30' _cell_volume 734.19002303 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.50000000 1 K K1 1 0.98342400 0.59051500 0.76863400 1 K K2 1 0.59051500 0.98342400 0.76863400 1 K K3 1 0.01657600 0.40948500 0.23136600 1 K K4 1 0.40948500 0.01657600 0.23136600 1 K K5 1 0.50000000 0.50000000 0.00000000 1 V V6 1 0.11745800 0.11745800 0.99950600 1 V V7 1 0.88254200 0.88254200 0.00049400 1 Mo Mo8 1 0.26856500 0.26856500 0.53784300 1 Mo Mo9 1 0.73143500 0.73143500 0.46215700 1 Mo Mo10 1 0.89311800 0.24060300 0.77461000 1 Mo Mo11 1 0.24060300 0.89311800 0.77461000 1 Mo Mo12 1 0.10688200 0.75939700 0.22539000 1 Mo Mo13 1 0.75939700 0.10688200 0.22539000 1 H H14 1 0.25918900 0.42636100 0.81826200 1 H H15 1 0.42636100 0.25918900 0.81826200 1 H H16 1 0.74081100 0.57363900 0.18173800 1 H H17 1 0.57363900 0.74081100 0.18173800 1 H H18 1 0.32271700 0.58417200 0.77149300 1 H H19 1 0.58417200 0.32271700 0.77149300 1 H H20 1 0.67728300 0.41582800 0.22850700 1 H H21 1 0.41582800 0.67728300 0.22850700 1 O O22 1 0.25371300 0.25371300 0.78686400 1 O O23 1 0.74628700 0.74628700 0.21313600 1 O O24 1 0.14772900 0.14772900 0.13919800 1 O O25 1 0.85227100 0.85227100 0.86080200 1 O O26 1 0.86568800 0.20979100 0.62285600 1 O O27 1 0.20979100 0.86568800 0.62285600 1 O O28 1 0.13431200 0.79020900 0.37714400 1 O O29 1 0.79020900 0.13431200 0.37714400 1 O O30 1 0.94332800 0.23013400 0.99957600 1 O O31 1 0.23013400 0.94332800 0.99957600 1 O O32 1 0.05667200 0.76986600 0.00042400 1 O O33 1 0.76986700 0.05667200 0.00042400 1 O O34 1 0.23579900 0.23579900 0.38874500 1 O O35 1 0.76420100 0.76420100 0.61125500 1 O O36 1 0.08616800 0.36864700 0.61439700 1 O O37 1 0.36864700 0.08616800 0.61439700 1 O O38 1 0.91383200 0.63135300 0.38560300 1 O O39 1 0.63135300 0.91383200 0.38560300 1 O O40 1 0.06260700 0.06260700 0.80874800 1 O O41 1 0.93739300 0.93739300 0.19125200 1 O O42 1 0.41630000 0.41630000 0.39474000 1 O O43 1 0.58370000 0.58370000 0.60526000 1 O O44 1 0.77587400 0.38188100 0.80462500 1 O O45 1 0.38188100 0.77587400 0.80462500 1 O O46 1 0.22412600 0.61811900 0.19537500 1 O O47 1 0.61811900 0.22412600 0.19537500 1 O O48 1 0.23410100 0.50697500 0.85584400 1 O O49 1 0.50697500 0.23410100 0.85584400 1 O O50 1 0.76589900 0.49302500 0.14415600 1 O O51 1 0.49302500 0.76589900 0.14415600 1 " 542391,mp-542391,False,0.0,-0.44874774320512884,2002,"# generated using pymatgen data_Tm(SiNi5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.13385700 _cell_length_b 8.13385700 _cell_length_c 4.65553600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(SiNi5)2 _chemical_formula_sum 'Tm2 Si4 Ni20' _cell_volume 308.00853780 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.50000000 0.22209000 1 Tm Tm1 1 0.50000000 0.00000000 0.77791000 1 Si Si2 1 0.75000000 0.75000000 0.50000000 1 Si Si3 1 0.25000000 0.75000000 0.50000000 1 Si Si4 1 0.75000000 0.25000000 0.50000000 1 Si Si5 1 0.25000000 0.25000000 0.50000000 1 Ni Ni6 1 0.75000000 0.25000000 0.00000000 1 Ni Ni7 1 0.75000000 0.75000000 0.00000000 1 Ni Ni8 1 0.25000000 0.25000000 0.00000000 1 Ni Ni9 1 0.25000000 0.75000000 0.00000000 1 Ni Ni10 1 0.35236900 0.50000000 0.23958500 1 Ni Ni11 1 0.00000000 0.14763100 0.23958500 1 Ni Ni12 1 0.00000000 0.85236900 0.23958500 1 Ni Ni13 1 0.64763100 0.50000000 0.23958500 1 Ni Ni14 1 0.14763100 0.00000000 0.76041500 1 Ni Ni15 1 0.85236900 0.00000000 0.76041500 1 Ni Ni16 1 0.50000000 0.35236900 0.76041500 1 Ni Ni17 1 0.50000000 0.64763100 0.76041500 1 Ni Ni18 1 0.77818800 0.50000000 0.72941700 1 Ni Ni19 1 0.00000000 0.72181200 0.72941700 1 Ni Ni20 1 0.00000000 0.27818800 0.72941700 1 Ni Ni21 1 0.22181200 0.50000000 0.72941700 1 Ni Ni22 1 0.72181200 0.00000000 0.27058300 1 Ni Ni23 1 0.27818800 0.00000000 0.27058300 1 Ni Ni24 1 0.50000000 0.77818800 0.27058300 1 Ni Ni25 1 0.50000000 0.22181200 0.27058300 1 " 542297,mp-542297,False,0.0,-2.7262474459027777,2002,"# generated using pymatgen data_Eu2SO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25001146 _cell_length_b 7.25001146 _cell_length_c 8.29102756 _cell_angle_alpha 73.05935505 _cell_angle_beta 73.05935505 _cell_angle_gamma 34.20888485 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2SO6 _chemical_formula_sum 'Eu4 S2 O12' _cell_volume 233.34738497 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.67674600 0.66054000 0.91627200 1 Eu Eu1 1 0.33946000 0.32325400 0.58372800 1 Eu Eu2 1 0.32325400 0.33946000 0.08372800 1 Eu Eu3 1 0.66054000 0.67674600 0.41627200 1 S S4 1 0.94470400 0.05529600 0.75000000 1 S S5 1 0.05529600 0.94470400 0.25000000 1 O O6 1 0.26287500 0.22770300 0.87729500 1 O O7 1 0.77229700 0.73712500 0.62270500 1 O O8 1 0.73712500 0.77229700 0.12270500 1 O O9 1 0.22770300 0.26287500 0.37729500 1 O O10 1 0.73780200 0.26104800 0.89634300 1 O O11 1 0.73895200 0.26219800 0.60365700 1 O O12 1 0.26219800 0.73895200 0.10365700 1 O O13 1 0.26104800 0.73780200 0.39634300 1 O O14 1 0.23301500 0.95292700 0.70362500 1 O O15 1 0.04707300 0.76698500 0.79637500 1 O O16 1 0.76698500 0.04707300 0.29637500 1 O O17 1 0.95292700 0.23301500 0.20362500 1 " 556039,mp-556039,False,0.0,-2.8352944762212644,2002,"# generated using pymatgen data_Na3Y(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.59783800 _cell_length_b 6.61607800 _cell_length_c 12.15341062 _cell_angle_alpha 61.11995625 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Y(BO3)2 _chemical_formula_sum 'Na12 Y4 B8 O24' _cell_volume 605.35490881 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.70243100 0.39928000 0.11731800 1 Na Na1 1 0.05534700 0.67206400 0.11580400 1 Na Na2 1 0.20243100 0.60072000 0.38268200 1 Na Na3 1 0.29577300 0.05944100 0.92794700 1 Na Na4 1 0.29756900 0.60072000 0.88268200 1 Na Na5 1 0.55534700 0.32793600 0.38419600 1 Na Na6 1 0.20422700 0.05944100 0.42794700 1 Na Na7 1 0.79577300 0.94055900 0.57205300 1 Na Na8 1 0.44465300 0.67206400 0.61580400 1 Na Na9 1 0.70422700 0.94055900 0.07205300 1 Na Na10 1 0.79756900 0.39928000 0.61731800 1 Na Na11 1 0.94465300 0.32793600 0.88419600 1 Y Y12 1 0.62662800 0.90605500 0.82930600 1 Y Y13 1 0.12662800 0.09394500 0.67069400 1 Y Y14 1 0.87337200 0.90605500 0.32930600 1 Y Y15 1 0.37337200 0.09394500 0.17069400 1 B B16 1 0.55853000 0.83432500 0.38027100 1 B B17 1 0.94147000 0.83432500 0.88027100 1 B B18 1 0.44147000 0.16567500 0.61972900 1 B B19 1 0.08858100 0.63470900 0.62488500 1 B B20 1 0.41141900 0.63470900 0.12488500 1 B B21 1 0.58858100 0.36529100 0.87511500 1 B B22 1 0.05853000 0.16567500 0.11972900 1 B B23 1 0.91141900 0.36529100 0.37511500 1 O O24 1 0.49402700 0.74653300 0.01250100 1 O O25 1 0.99402700 0.25346700 0.48749900 1 O O26 1 0.16405500 0.26254000 0.02229600 1 O O27 1 0.68805100 0.23983200 0.83997400 1 O O28 1 0.88249000 0.93088000 0.75656800 1 O O29 1 0.00597300 0.74653300 0.51250100 1 O O30 1 0.90107100 0.14561900 0.10609300 1 O O31 1 0.66405500 0.73746000 0.47770400 1 O O32 1 0.57021400 0.60254800 0.79896100 1 O O33 1 0.31194900 0.76016800 0.16002600 1 O O34 1 0.09892900 0.85438100 0.89390700 1 O O35 1 0.11751000 0.06912000 0.24343200 1 O O36 1 0.81194900 0.23983200 0.33997400 1 O O37 1 0.42978600 0.39745200 0.20103900 1 O O38 1 0.40107100 0.85438100 0.39390700 1 O O39 1 0.38249000 0.06912000 0.74343200 1 O O40 1 0.07021400 0.39745200 0.70103900 1 O O41 1 0.50597300 0.25346700 0.98749900 1 O O42 1 0.59892900 0.14561900 0.60609300 1 O O43 1 0.33594500 0.26254000 0.52229600 1 O O44 1 0.18805100 0.76016800 0.66002600 1 O O45 1 0.61751000 0.93088000 0.25656800 1 O O46 1 0.83594500 0.73746000 0.97770400 1 O O47 1 0.92978600 0.60254800 0.29896100 1 " 556539,mp-556539,False,0.0,-1.9221381215,2002,"# generated using pymatgen data_BaSb2Xe5F22 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.02185543 _cell_length_b 9.46773732 _cell_length_c 9.37958048 _cell_angle_alpha 64.24406935 _cell_angle_beta 58.30481566 _cell_angle_gamma 57.45111499 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSb2Xe5F22 _chemical_formula_sum 'Ba1 Sb2 Xe5 F22' _cell_volume 623.82929300 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Sb Sb1 1 0.50000000 0.00000000 0.50000000 1 Sb Sb2 1 0.00000000 0.50000000 0.00000000 1 Xe Xe3 1 0.50000000 0.00000000 0.00000000 1 Xe Xe4 1 0.50000000 0.50000000 0.50000000 1 Xe Xe5 1 0.00000000 0.00000000 0.50000000 1 Xe Xe6 1 0.00000000 0.50000000 0.50000000 1 Xe Xe7 1 0.50000000 0.50000000 0.00000000 1 F F8 1 0.76245500 0.58655300 0.04359600 1 F F9 1 0.04359600 0.60739500 0.76245500 1 F F10 1 0.70517100 0.95255100 0.29482900 1 F F11 1 0.06998300 0.93001700 0.70197200 1 F F12 1 0.23754500 0.41344700 0.95640400 1 F F13 1 0.69782600 0.05996800 0.94003200 1 F F14 1 0.60739500 0.04359600 0.58655300 1 F F15 1 0.93001700 0.06998300 0.29802800 1 F F16 1 0.94003200 0.30217400 0.69782600 1 F F17 1 0.70197200 0.29802800 0.06998300 1 F F18 1 0.05996800 0.69782600 0.30217400 1 F F19 1 0.58655300 0.76245500 0.60739500 1 F F20 1 0.29482900 0.04744900 0.70517100 1 F F21 1 0.30217400 0.94003200 0.05996800 1 F F22 1 0.35260700 0.64739300 0.35260700 1 F F23 1 0.41344700 0.23754500 0.39260500 1 F F24 1 0.64739300 0.35260700 0.64739300 1 F F25 1 0.39260500 0.95640400 0.41344700 1 F F26 1 0.04744900 0.29482900 0.95255100 1 F F27 1 0.29802800 0.70197200 0.93001700 1 F F28 1 0.95640400 0.39260500 0.23754500 1 F F29 1 0.95255100 0.70517100 0.04744900 1 " 19054,mp-19054,False,0.024695921250016184,-2.79543574036638,2002,"# generated using pymatgen data_BaMnCO3F2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97843200 _cell_length_b 4.97843100 _cell_length_c 10.15015700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999339 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaMnCO3F2 _chemical_formula_sum 'Ba2 Mn2 C2 O6 F4' _cell_volume 217.86551439 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 0.33333300 0.66666700 0.25000000 1 Mn Mn3 1 0.66666700 0.33333300 0.75000000 1 C C4 1 0.33333300 0.66666700 0.75000000 1 C C5 1 0.66666700 0.33333300 0.25000000 1 O O6 1 0.87322000 0.62592200 0.25000000 1 O O7 1 0.24729800 0.87322000 0.75000000 1 O O8 1 0.75270200 0.12678000 0.25000000 1 O O9 1 0.12678000 0.37407800 0.75000000 1 O O10 1 0.37407800 0.24729800 0.25000000 1 O O11 1 0.62592200 0.75270200 0.75000000 1 F F12 1 0.33333300 0.66666700 0.45490300 1 F F13 1 0.66666700 0.33333300 0.95490300 1 F F14 1 0.33333300 0.66666700 0.04509700 1 F F15 1 0.66666700 0.33333300 0.54509700 1 " 542187,mp-542187,False,0.0,-2.7335007151806243,2002,"# generated using pymatgen data_Sr2MnClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.92126101 _cell_length_b 3.92114101 _cell_length_c 14.87809600 _cell_angle_alpha 90.00003002 _cell_angle_beta 89.99996998 _cell_angle_gamma 90.00917621 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnClO3 _chemical_formula_sum 'Sr4 Mn2 Cl2 O6' _cell_volume 228.76288409 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000100 0.25000200 0.09063200 1 Sr Sr1 1 0.75000000 0.75000100 0.90937200 1 Sr Sr2 1 0.25000100 0.25000100 0.34175600 1 Sr Sr3 1 0.75000100 0.75000100 0.65824800 1 Mn Mn4 1 0.74999900 0.75000000 0.21041700 1 Mn Mn5 1 0.24999100 0.24999200 0.78956400 1 Cl Cl6 1 0.75000100 0.75000100 0.42260200 1 Cl Cl7 1 0.25000200 0.25000000 0.57740200 1 O O8 1 0.75000100 0.25000000 0.23096300 1 O O9 1 0.25000100 0.75000100 0.23096400 1 O O10 1 0.25000100 0.74999800 0.76904000 1 O O11 1 0.74999900 0.25000100 0.76903900 1 O O12 1 0.75000200 0.75000100 0.07406400 1 O O13 1 0.25000000 0.25000100 0.92593800 1 " 690847,mp-690847,False,0.43451998728395136,-0.40171660277777715,2002,"# generated using pymatgen data_AsH2C2NCl2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.74227973 _cell_length_b 7.74227973 _cell_length_c 17.45693300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 138.14798842 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsH2C2NCl2O _chemical_formula_sum 'As4 H8 C8 N4 Cl8 O4' _cell_volume 698.18016209 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.37356000 0.62644000 0.70805400 1 As As1 1 0.62644000 0.37356000 0.29194600 1 As As2 1 0.12644000 0.87356000 0.20805400 1 As As3 1 0.87356000 0.12644000 0.79194600 1 H H4 1 0.83914200 0.51407400 0.84006200 1 H H5 1 0.51407400 0.83914200 0.15993800 1 H H6 1 0.01407400 0.33914200 0.34006200 1 H H7 1 0.33914200 0.01407400 0.65993800 1 H H8 1 0.16085800 0.48592600 0.15993800 1 H H9 1 0.48592600 0.16085800 0.84006200 1 H H10 1 0.98592600 0.66085800 0.65993800 1 H H11 1 0.66085800 0.98592600 0.34006200 1 C C12 1 0.63733100 0.36266900 0.86329600 1 C C13 1 0.36266900 0.63733100 0.13670400 1 C C14 1 0.86266900 0.13733100 0.36329600 1 C C15 1 0.13733100 0.86266900 0.63670400 1 C C16 1 0.53122400 0.46877600 0.97411700 1 C C17 1 0.46877600 0.53122400 0.02588300 1 C C18 1 0.96877600 0.03122400 0.47411700 1 C C19 1 0.03122400 0.96877600 0.52588300 1 N N20 1 0.58562500 0.41437500 0.92126700 1 N N21 1 0.41437500 0.58562500 0.07873300 1 N N22 1 0.91437500 0.08562500 0.42126700 1 N N23 1 0.08562500 0.91437500 0.57873300 1 Cl Cl24 1 0.25191200 0.74808800 0.83889900 1 Cl Cl25 1 0.74808800 0.25191200 0.16110100 1 Cl Cl26 1 0.24808800 0.75191200 0.33889900 1 Cl Cl27 1 0.75191200 0.24808800 0.66110100 1 Cl Cl28 1 0.45875600 0.54124400 0.59557800 1 Cl Cl29 1 0.54124400 0.45875600 0.40442200 1 Cl Cl30 1 0.04124400 0.95875600 0.09557800 1 Cl Cl31 1 0.95875600 0.04124400 0.90442200 1 O O32 1 0.69063200 0.80936800 0.75000000 1 O O33 1 0.80936800 0.69063200 0.25000000 1 O O34 1 0.30936800 0.19063200 0.25000000 1 O O35 1 0.19063200 0.30936800 0.75000000 1 " 22392,mp-22392,False,0.39088100062500164,-1.9960816837109379,2002,"# generated using pymatgen data_SmCuSeF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82496600 _cell_length_b 3.82496600 _cell_length_c 9.35121700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCuSeF _chemical_formula_sum 'Sm2 Cu2 Se2 F2' _cell_volume 136.81171698 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.00000000 0.17452900 1 Sm Sm1 1 0.00000000 0.50000000 0.82547100 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 Se Se4 1 0.00000000 0.50000000 0.30147000 1 Se Se5 1 0.50000000 0.00000000 0.69853000 1 F F6 1 0.00000000 0.00000000 0.00000000 1 F F7 1 0.50000000 0.50000000 0.00000000 1 " 561270,mp-561270,False,0.051795610769235445,-1.3354379017307685,2002,"# generated using pymatgen data_SnH4C2NO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.84124300 _cell_length_b 7.80460100 _cell_length_c 8.65014197 _cell_angle_alpha 69.96792338 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH4C2NO4F _chemical_formula_sum 'Sn4 H16 C8 N4 O16 F4' _cell_volume 624.19622982 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.81315900 0.00555100 0.62312800 1 Sn Sn1 1 0.31315900 0.49444900 0.37687200 1 Sn Sn2 1 0.18684100 0.99444900 0.37687200 1 Sn Sn3 1 0.68684100 0.50555100 0.62312800 1 H H4 1 0.75175600 0.72118400 0.99979300 1 H H5 1 0.25175600 0.77881600 0.00020700 1 H H6 1 0.73696900 0.02828400 0.16258400 1 H H7 1 0.64975800 0.54213100 0.01208200 1 H H8 1 0.12591600 0.83170500 0.86028900 1 H H9 1 0.24824400 0.27881600 0.00020700 1 H H10 1 0.62591600 0.66829500 0.13971100 1 H H11 1 0.23696900 0.47171600 0.83741600 1 H H12 1 0.87408400 0.16829500 0.13971100 1 H H13 1 0.26303100 0.97171600 0.83741600 1 H H14 1 0.76303100 0.52828400 0.16258400 1 H H15 1 0.14975800 0.95786900 0.98791800 1 H H16 1 0.74824400 0.22118400 0.99979300 1 H H17 1 0.85024200 0.04213100 0.01208200 1 H H18 1 0.37408400 0.33170500 0.86028900 1 H H19 1 0.35024200 0.45786900 0.98791800 1 C C20 1 0.01042300 0.62206700 0.29949000 1 C C21 1 0.48395600 0.93053500 0.27891400 1 C C22 1 0.51042300 0.87793300 0.70051000 1 C C23 1 0.01604400 0.43053500 0.27891400 1 C C24 1 0.98957700 0.37793300 0.70051000 1 C C25 1 0.51604400 0.06946500 0.72108600 1 C C26 1 0.98395600 0.56946500 0.72108600 1 C C27 1 0.48957700 0.12206700 0.29949000 1 N N28 1 0.30493700 0.38570900 0.92097400 1 N N29 1 0.80493700 0.11429100 0.07902600 1 N N30 1 0.69506300 0.61429100 0.07902600 1 N N31 1 0.19506300 0.88570900 0.92097400 1 O O32 1 0.59937500 0.20233500 0.28828500 1 O O33 1 0.63150000 0.15287500 0.68675000 1 O O34 1 0.08751500 0.63020100 0.76747400 1 O O35 1 0.13150000 0.34712500 0.31325000 1 O O36 1 0.90062500 0.70233500 0.28828500 1 O O37 1 0.36850000 0.84712500 0.31325000 1 O O38 1 0.41248500 0.13020100 0.76747400 1 O O39 1 0.62794500 0.81756700 0.67177700 1 O O40 1 0.09937500 0.29766500 0.71171500 1 O O41 1 0.58751500 0.86979900 0.23252600 1 O O42 1 0.91248500 0.36979900 0.23252600 1 O O43 1 0.37205500 0.18243300 0.32822300 1 O O44 1 0.86850000 0.65287500 0.68675000 1 O O45 1 0.12794500 0.68243300 0.32822300 1 O O46 1 0.87205500 0.31756700 0.67177700 1 O O47 1 0.40062500 0.79766500 0.71171500 1 F F48 1 0.64797700 0.40735000 0.87803600 1 F F49 1 0.14797700 0.09265000 0.12196400 1 F F50 1 0.85202300 0.90735000 0.87803600 1 F F51 1 0.35202300 0.59265000 0.12196400 1 " 19266,mp-19266,False,0.0,-2.6636039073333335,2002,"# generated using pymatgen data_Sr2FeWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74271436 _cell_length_b 5.75875748 _cell_length_c 8.01046570 _cell_angle_alpha 90.17349940 _cell_angle_beta 90.16204225 _cell_angle_gamma 90.10962343 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeWO6 _chemical_formula_sum 'Sr4 Fe2 W2 O12' _cell_volume 264.91054061 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.97303900 0.00404800 0.75228500 1 Sr Sr1 1 0.47173100 0.49515100 0.74955900 1 Sr Sr2 1 0.52829100 0.50481200 0.25044300 1 Sr Sr3 1 0.02696500 0.99594300 0.24771300 1 Fe Fe4 1 0.00000500 0.49998400 0.49998100 1 Fe Fe5 1 0.49989800 0.00021200 0.00001400 1 W W6 1 0.00002000 0.49997800 0.99994300 1 W W7 1 0.50006000 0.00003000 0.50000600 1 O O8 1 0.70926600 0.26457200 0.53407300 1 O O9 1 0.20784400 0.23528500 0.96604800 1 O O10 1 0.29072600 0.73538600 0.46591600 1 O O11 1 0.79214700 0.76470000 0.03397300 1 O O12 1 0.76730400 0.79533200 0.46713000 1 O O13 1 0.26795700 0.70493400 0.03376300 1 O O14 1 0.23269400 0.20464600 0.53286600 1 O O15 1 0.73204300 0.29504400 0.96626100 1 O O16 1 0.50924800 0.93670900 0.74050300 1 O O17 1 0.00866200 0.56409000 0.76040600 1 O O18 1 0.49074400 0.06325900 0.25950400 1 O O19 1 0.99135600 0.43588500 0.23961300 1 " 1198011,mp-1198011,False,0.05277688734375374,-1.3850978196874992,2002,"# generated using pymatgen data_CdH6C2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15928339 _cell_length_b 6.75815938 _cell_length_c 8.63278301 _cell_angle_alpha 72.66820549 _cell_angle_beta 73.14751027 _cell_angle_gamma 78.90456815 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH6C2O7 _chemical_formula_sum 'Cd2 H12 C4 O14' _cell_volume 326.07541031 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.72839600 0.05305000 0.34520300 1 Cd Cd1 1 0.62468700 0.43376300 0.92520200 1 H H2 1 0.96639100 0.65483600 0.32289600 1 H H3 1 0.73412400 0.65721700 0.27692100 1 H H4 1 0.29165200 0.91747300 0.45236900 1 H H5 1 0.44463300 0.74135600 0.56459700 1 H H6 1 0.89607200 0.75765300 0.70602100 1 H H7 1 0.05312500 0.58057500 0.81764600 1 H H8 1 0.38301700 0.75544000 0.08434500 1 H H9 1 0.62458100 0.82294900 0.00948000 1 H H10 1 0.29395800 0.46963500 0.41856800 1 H H11 1 0.07305800 0.52665600 0.55280500 1 H H12 1 0.09117600 0.98922100 0.88445000 1 H H13 1 0.29024000 0.97108400 0.72896200 1 C C14 1 0.61717900 0.34617900 0.58942100 1 C C15 1 0.72445700 0.13536800 0.68976200 1 C C16 1 0.24682800 0.16648600 0.19286800 1 C C17 1 0.10997000 0.32367500 0.07238600 1 O O18 1 0.59346100 0.35541700 0.44560900 1 O O19 1 0.55884100 0.49682400 0.65703500 1 O O20 1 0.79244300 0.98979400 0.61595000 1 O O21 1 0.73719900 0.12083700 0.83661500 1 O O22 1 0.45271100 0.19602600 0.17224700 1 O O23 1 0.14562200 0.02071300 0.30211700 1 O O24 1 0.20967100 0.47093200 0.96397100 1 O O25 1 0.90508900 0.29086400 0.09356800 1 O O26 1 0.85082900 0.74624400 0.26183900 1 O O27 1 0.39854600 0.89422800 0.52579800 1 O O28 1 0.94266900 0.60350400 0.74693300 1 O O29 1 0.54409800 0.70028500 0.07434200 1 O O30 1 0.12674800 0.50044500 0.43993900 1 O O31 1 0.25566800 0.99376900 0.84190600 1 " 21439,mp-21439,False,0.08600991000000047,-0.3067380976436785,2002,"# generated using pymatgen data_YbMnSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24373900 _cell_length_b 7.14072000 _cell_length_c 7.19798500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbMnSi _chemical_formula_sum 'Yb4 Mn4 Si4' _cell_volume 218.12307280 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.75000000 0.17743000 0.49987100 1 Yb Yb1 1 0.25000000 0.82257000 0.50012900 1 Yb Yb2 1 0.75000000 0.32257000 0.99987100 1 Yb Yb3 1 0.25000000 0.67743000 0.00012900 1 Mn Mn4 1 0.25000000 0.06156200 0.13234600 1 Mn Mn5 1 0.75000000 0.93843800 0.86765400 1 Mn Mn6 1 0.25000000 0.43843800 0.63234600 1 Mn Mn7 1 0.75000000 0.56156200 0.36765400 1 Si Si8 1 0.75000000 0.88901400 0.19850600 1 Si Si9 1 0.25000000 0.11098600 0.80149400 1 Si Si10 1 0.75000000 0.61098600 0.69850600 1 Si Si11 1 0.25000000 0.38901400 0.30149400 1 " 20588,mp-20588,False,0.007350241375000621,-0.6985264495833334,2002,"# generated using pymatgen data_ZrCuSiP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.59348400 _cell_length_b 3.59348400 _cell_length_c 9.52637700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrCuSiP _chemical_formula_sum 'Zr2 Cu2 Si2 P2' _cell_volume 123.01531851 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.50000000 0.77138300 1 Zr Zr1 1 0.50000000 0.00000000 0.22861700 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 Si Si4 1 0.50000000 0.50000000 0.00000000 1 Si Si5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.00000000 0.50000000 0.32818700 1 P P7 1 0.50000000 0.00000000 0.67181300 1 " 698068,mp-698068,False,0.005802186506398854,-1.6443189416025632,2002,"# generated using pymatgen data_SnPH5NO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39695800 _cell_length_b 6.75747000 _cell_length_c 15.45996300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnPH5NO4F _chemical_formula_sum 'Sn4 P4 H20 N4 O16 F4' _cell_volume 563.82147688 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.25000000 0.65809400 0.30336500 1 Sn Sn1 1 0.25000000 0.15809400 0.19663500 1 Sn Sn2 1 0.75000000 0.34190600 0.69663500 1 Sn Sn3 1 0.75000000 0.84190600 0.80336500 1 P P4 1 0.75000000 0.38303500 0.33663100 1 P P5 1 0.75000000 0.88303500 0.16336900 1 P P6 1 0.25000000 0.61696500 0.66336900 1 P P7 1 0.25000000 0.11696500 0.83663100 1 H H8 1 0.75000000 0.05450300 0.32930700 1 H H9 1 0.75000000 0.55450300 0.17069300 1 H H10 1 0.25000000 0.94549700 0.67069300 1 H H11 1 0.25000000 0.44549700 0.82930700 1 H H12 1 0.25000000 0.07434700 0.46258200 1 H H13 1 0.25000000 0.57434700 0.03741800 1 H H14 1 0.75000000 0.92565300 0.53741800 1 H H15 1 0.75000000 0.42565300 0.96258200 1 H H16 1 0.25000000 0.32316500 0.45171100 1 H H17 1 0.25000000 0.82316500 0.04828900 1 H H18 1 0.75000000 0.67683500 0.54828900 1 H H19 1 0.75000000 0.17683500 0.95171100 1 H H20 1 0.09310100 0.21953300 0.53365600 1 H H21 1 0.40689900 0.71953300 0.96634400 1 H H22 1 0.59310100 0.78046700 0.46634400 1 H H23 1 0.90689900 0.28046700 0.03365600 1 H H24 1 0.90689900 0.78046700 0.46634400 1 H H25 1 0.59310100 0.28046700 0.03365600 1 H H26 1 0.40689900 0.21953300 0.53365600 1 H H27 1 0.09310100 0.71953300 0.96634400 1 N N28 1 0.25000000 0.20851200 0.49579500 1 N N29 1 0.25000000 0.70851200 0.00420500 1 N N30 1 0.75000000 0.79148800 0.50420500 1 N N31 1 0.75000000 0.29148800 0.99579500 1 O O32 1 0.75000000 0.16351300 0.37477500 1 O O33 1 0.75000000 0.66351300 0.12522500 1 O O34 1 0.25000000 0.83648700 0.62522500 1 O O35 1 0.25000000 0.33648700 0.87477500 1 O O36 1 0.98330500 0.48548100 0.37517400 1 O O37 1 0.51669500 0.98548100 0.12482600 1 O O38 1 0.48330500 0.51451900 0.62482600 1 O O39 1 0.01669500 0.01451900 0.87517400 1 O O40 1 0.01669500 0.51451900 0.62482600 1 O O41 1 0.48330500 0.01451900 0.87517400 1 O O42 1 0.51669500 0.48548100 0.37517400 1 O O43 1 0.98330500 0.98548100 0.12482600 1 O O44 1 0.75000000 0.37548500 0.23763900 1 O O45 1 0.75000000 0.87548500 0.26236100 1 O O46 1 0.25000000 0.62451500 0.76236100 1 O O47 1 0.25000000 0.12451500 0.73763900 1 F F48 1 0.25000000 0.84023500 0.41410000 1 F F49 1 0.25000000 0.34023500 0.08590000 1 F F50 1 0.75000000 0.15976500 0.58590000 1 F F51 1 0.75000000 0.65976500 0.91410000 1 " 698063,mp-698063,False,0.0,-2.342326234597701,2002,"# generated using pymatgen data_Na2P2H2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.21915904 _cell_length_b 14.31962318 _cell_length_c 7.11453153 _cell_angle_alpha 83.22265891 _cell_angle_beta 69.11852698 _cell_angle_gamma 27.65881411 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2P2H2O7 _chemical_formula_sum 'Na8 P8 H8 O28' _cell_volume 598.55089126 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.91010400 0.99105400 0.30829300 1 Na Na1 1 0.99105400 0.91010400 0.79054900 1 Na Na2 1 0.30829300 0.79054900 0.91010400 1 Na Na3 1 0.79054900 0.30829300 0.99105400 1 Na Na4 1 0.33989600 0.25894600 0.94170700 1 Na Na5 1 0.25894600 0.33989600 0.45945100 1 Na Na6 1 0.94170700 0.45945100 0.33989600 1 Na Na7 1 0.45945100 0.94170700 0.25894600 1 P P8 1 0.41164400 0.44556700 0.87302200 1 P P9 1 0.44556700 0.41164400 0.26976600 1 P P10 1 0.87302200 0.26976600 0.41164400 1 P P11 1 0.26976600 0.87302200 0.44556700 1 P P12 1 0.83835600 0.80443300 0.37697800 1 P P13 1 0.80443300 0.83835600 0.98023400 1 P P14 1 0.37697800 0.98023400 0.83835600 1 P P15 1 0.98023400 0.37697800 0.80443300 1 H H16 1 0.38549100 0.38549100 0.61450900 1 H H17 1 0.61450900 0.61450900 0.38549100 1 H H18 1 0.86450900 0.86450900 0.63549100 1 H H19 1 0.63549100 0.63549100 0.86450900 1 H H20 1 0.67632200 0.32367800 0.67632200 1 H H21 1 0.32367800 0.67632200 0.32367800 1 H H22 1 0.57367800 0.92632200 0.57367800 1 H H23 1 0.92632200 0.57367800 0.92632200 1 O O24 1 0.36293600 0.40347200 0.79613900 1 O O25 1 0.40347200 0.36293600 0.43745300 1 O O26 1 0.79613900 0.43745300 0.36293600 1 O O27 1 0.43745300 0.79613900 0.40347200 1 O O28 1 0.88706400 0.84652800 0.45386100 1 O O29 1 0.84652800 0.88706400 0.81254700 1 O O30 1 0.45386100 0.81254700 0.88706400 1 O O31 1 0.81254700 0.45386100 0.84652800 1 O O32 1 0.65846600 0.25607700 0.69709400 1 O O33 1 0.25607700 0.65846600 0.38836400 1 O O34 1 0.69709400 0.38836400 0.65846600 1 O O35 1 0.38836400 0.69709400 0.25607700 1 O O36 1 0.59153400 0.99392300 0.55290600 1 O O37 1 0.99392300 0.59153400 0.86163600 1 O O38 1 0.55290600 0.86163600 0.59153400 1 O O39 1 0.86163600 0.55290600 0.99392300 1 O O40 1 0.24086900 0.67963400 0.93564700 1 O O41 1 0.67963400 0.24086900 0.14384900 1 O O42 1 0.93564700 0.14384900 0.24086900 1 O O43 1 0.14384900 0.93564700 0.67963400 1 O O44 1 0.00913100 0.57036600 0.31435300 1 O O45 1 0.57036600 0.00913100 0.10615100 1 O O46 1 0.31435300 0.10615100 0.00913100 1 O O47 1 0.10615100 0.31435300 0.57036600 1 O O48 1 0.40422200 0.40422200 0.09577800 1 O O49 1 0.09577800 0.09577800 0.40422200 1 O O50 1 0.84577800 0.84577800 0.15422200 1 O O51 1 0.15422200 0.15422200 0.84577800 1 " 560717,mp-560717,False,0.026753231388894072,-1.0669067691666672,2002,"# generated using pymatgen data_Ag2CO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38178513 _cell_length_b 9.38178513 _cell_length_c 6.54250300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999384 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2CO3 _chemical_formula_sum 'Ag12 C6 O18' _cell_volume 498.70710205 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.02504800 0.67768000 0.49833600 1 Ag Ag1 1 0.97495200 0.65263200 0.99833600 1 Ag Ag2 1 0.32232000 0.34736800 0.49833600 1 Ag Ag3 1 0.30882300 0.97280000 0.27840300 1 Ag Ag4 1 0.02720000 0.33602300 0.27840300 1 Ag Ag5 1 0.66397700 0.69117700 0.27840300 1 Ag Ag6 1 0.69117700 0.66397700 0.77840300 1 Ag Ag7 1 0.65263200 0.97495200 0.49833600 1 Ag Ag8 1 0.97280000 0.30882300 0.77840300 1 Ag Ag9 1 0.33602300 0.02720000 0.77840300 1 Ag Ag10 1 0.34736800 0.32232000 0.99833600 1 Ag Ag11 1 0.67768000 0.02504800 0.99833600 1 C C12 1 0.00000000 0.00000000 0.88374700 1 C C13 1 0.33333300 0.66666700 0.71997400 1 C C14 1 0.66666700 0.33333300 0.21997400 1 C C15 1 0.00000000 0.00000000 0.38374700 1 C C16 1 0.66666700 0.33333300 0.71357100 1 C C17 1 0.33333300 0.66666700 0.21357100 1 O O18 1 0.92004900 0.84025100 0.38357800 1 O O19 1 0.42399400 0.82618900 0.21410400 1 O O20 1 0.40219500 0.57600600 0.21410400 1 O O21 1 0.73037000 0.23767900 0.22218100 1 O O22 1 0.57600600 0.40219500 0.71410400 1 O O23 1 0.84025100 0.92004900 0.88357800 1 O O24 1 0.76232100 0.49269100 0.22218100 1 O O25 1 0.92020200 0.07995100 0.38357800 1 O O26 1 0.07979800 0.15974900 0.88357800 1 O O27 1 0.59780500 0.17381100 0.71410400 1 O O28 1 0.17381100 0.59780500 0.21410400 1 O O29 1 0.82618900 0.42399400 0.71410400 1 O O30 1 0.07995100 0.92020200 0.88357800 1 O O31 1 0.50730900 0.26963000 0.22218100 1 O O32 1 0.26963000 0.50730900 0.72218100 1 O O33 1 0.15974900 0.07979800 0.38357800 1 O O34 1 0.23767900 0.73037000 0.72218100 1 O O35 1 0.49269100 0.76232100 0.72218100 1 " 556198,mp-556198,False,0.01647814354166588,-2.9781736606752873,2002,"# generated using pymatgen data_Na2Si3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.73429100 _cell_length_b 7.29481100 _cell_length_c 9.93890713 _cell_angle_alpha 59.71806733 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si3O7 _chemical_formula_sum 'Na8 Si12 O28' _cell_volume 672.07206607 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.30359700 0.78889400 0.62242200 1 Na Na1 1 0.93954100 0.74872700 0.57001700 1 Na Na2 1 0.56045900 0.74872700 0.07001700 1 Na Na3 1 0.43954100 0.25127300 0.92998300 1 Na Na4 1 0.19640300 0.78889400 0.12242200 1 Na Na5 1 0.06045900 0.25127300 0.42998300 1 Na Na6 1 0.69640300 0.21110600 0.37757800 1 Na Na7 1 0.80359700 0.21110600 0.87757800 1 Si Si8 1 0.81680000 0.62057200 0.97592700 1 Si Si9 1 0.43161400 0.83520900 0.31575600 1 Si Si10 1 0.18320000 0.37942800 0.02407300 1 Si Si11 1 0.39382800 0.27799400 0.27282000 1 Si Si12 1 0.89382800 0.72200600 0.22718000 1 Si Si13 1 0.10617200 0.27799400 0.77282000 1 Si Si14 1 0.68320000 0.62057200 0.47592700 1 Si Si15 1 0.06838600 0.83520900 0.81575600 1 Si Si16 1 0.31680000 0.37942800 0.52407300 1 Si Si17 1 0.60617200 0.72200600 0.72718000 1 Si Si18 1 0.56838600 0.16479100 0.68424400 1 Si Si19 1 0.93161400 0.16479100 0.18424400 1 O O20 1 0.85590800 0.37320900 0.04588800 1 O O21 1 0.70449800 0.67254300 0.61723600 1 O O22 1 0.10532800 0.89763000 0.64334800 1 O O23 1 0.39467200 0.89763000 0.14334800 1 O O24 1 0.20449800 0.32745700 0.88276400 1 O O25 1 0.97533600 0.38965900 0.74329400 1 O O26 1 0.29550200 0.32745700 0.38276400 1 O O27 1 0.60183000 0.98590900 0.63369600 1 O O28 1 0.14409200 0.62679100 0.95411200 1 O O29 1 0.08329100 0.21650100 0.15251500 1 O O30 1 0.41670900 0.21650100 0.65251500 1 O O31 1 0.10183000 0.01409100 0.86630400 1 O O32 1 0.89467200 0.10237000 0.35665200 1 O O33 1 0.89817000 0.98590900 0.13369600 1 O O34 1 0.02466400 0.61034100 0.25670600 1 O O35 1 0.18234300 0.35048200 0.60780700 1 O O36 1 0.35590800 0.62679100 0.45411200 1 O O37 1 0.58329100 0.78349900 0.34748500 1 O O38 1 0.31765700 0.35048200 0.10780700 1 O O39 1 0.52466400 0.38965900 0.24329400 1 O O40 1 0.91670900 0.78349900 0.84748500 1 O O41 1 0.64409200 0.37320900 0.54588800 1 O O42 1 0.47533600 0.61034100 0.75670600 1 O O43 1 0.79550200 0.67254300 0.11723600 1 O O44 1 0.39817000 0.01409100 0.36630400 1 O O45 1 0.68234300 0.64951800 0.89219300 1 O O46 1 0.81765700 0.64951800 0.39219300 1 O O47 1 0.60532800 0.10237000 0.85665200 1 " 16559,mp-16559,False,0.0,-1.7344577702968746,2002,"# generated using pymatgen data_KHo2CuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30742653 _cell_length_b 7.30742653 _cell_length_c 14.33595800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.41253703 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHo2CuSe4 _chemical_formula_sum 'K2 Ho4 Cu2 Se8' _cell_volume 412.29782587 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.11262000 0.88738000 0.25000000 1 K K1 1 0.88738000 0.11262000 0.75000000 1 Ho Ho2 1 0.36579200 0.63420800 0.43494600 1 Ho Ho3 1 0.63420800 0.36579200 0.56505400 1 Ho Ho4 1 0.63420800 0.36579200 0.93494600 1 Ho Ho5 1 0.36579200 0.63420800 0.06505400 1 Cu Cu6 1 0.83976000 0.16024000 0.25000000 1 Cu Cu7 1 0.16024000 0.83976000 0.75000000 1 Se Se8 1 0.56388400 0.43611600 0.75000000 1 Se Se9 1 0.43611600 0.56388400 0.25000000 1 Se Se10 1 0.26489700 0.73510300 0.88883000 1 Se Se11 1 0.73510300 0.26489700 0.11117000 1 Se Se12 1 0.73510300 0.26489700 0.38883000 1 Se Se13 1 0.26489700 0.73510300 0.61117000 1 Se Se14 1 0.00000000 0.00000000 0.00000000 1 Se Se15 1 0.00000000 0.00000000 0.50000000 1 " 22435,mp-22435,False,0.0,-0.8761375008333324,2002,"# generated using pymatgen data_CeBPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97759300 _cell_length_b 3.97759300 _cell_length_c 5.21260100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeBPt3 _chemical_formula_sum 'Ce1 B1 Pt3' _cell_volume 82.46984310 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.97930400 1 B B1 1 0.50000000 0.50000000 0.71192800 1 Pt Pt2 1 0.00000000 0.50000000 0.51464600 1 Pt Pt3 1 0.50000000 0.50000000 0.12137500 1 Pt Pt4 1 0.50000000 0.00000000 0.51464600 1 " 555994,mp-555994,False,0.24741759379386075,-1.000719030087719,2002,"# generated using pymatgen data_Sr6Li2Cr2N8O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.21138600 _cell_length_b 6.87008165 _cell_length_c 7.60088734 _cell_angle_alpha 82.29921121 _cell_angle_beta 75.07817667 _cell_angle_gamma 69.95756503 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6Li2Cr2N8O _chemical_formula_sum 'Sr6 Li2 Cr2 N8 O1' _cell_volume 294.05812111 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.19987200 0.37940200 0.30197900 1 Sr Sr1 1 0.29282500 0.86455600 0.07038200 1 Sr Sr2 1 0.70005700 0.18800400 0.46800900 1 Sr Sr3 1 0.29994300 0.81199600 0.53199100 1 Sr Sr4 1 0.70717500 0.13544400 0.92961800 1 Sr Sr5 1 0.80012800 0.62059800 0.69802100 1 Li Li6 1 0.22539500 0.50966000 0.90831100 1 Li Li7 1 0.77460500 0.49034000 0.09168900 1 Cr Cr8 1 0.78823600 0.78796100 0.25078300 1 Cr Cr9 1 0.21176400 0.21203900 0.74921700 1 N N10 1 0.53355000 0.01138400 0.26546600 1 N N11 1 0.98701100 0.82008400 0.36485200 1 N N12 1 0.71508300 0.56859600 0.35754900 1 N N13 1 0.92253700 0.74467800 0.02051800 1 N N14 1 0.28491700 0.43140400 0.64245100 1 N N15 1 0.46645000 0.98861600 0.73453400 1 N N16 1 0.07746300 0.25532200 0.97948200 1 N N17 1 0.01298900 0.17991600 0.63514800 1 O O18 1 0.50000000 0.50000000 0.00000000 1 " 669517,mp-669517,False,0.13172029204545233,0.10835649068181913,2002,"# generated using pymatgen data_Pb(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05065800 _cell_length_b 12.17051800 _cell_length_c 13.68576100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb(C2N3)2 _chemical_formula_sum 'Pb4 C16 N24' _cell_volume 674.68894073 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75000000 0.88012800 0.28439500 1 Pb Pb1 1 0.25000000 0.11987200 0.71560500 1 Pb Pb2 1 0.25000000 0.38012800 0.21560500 1 Pb Pb3 1 0.75000000 0.61987200 0.78439500 1 C C4 1 0.25000000 0.67678200 0.17439800 1 C C5 1 0.75000000 0.64570400 0.50099600 1 C C6 1 0.75000000 0.32321800 0.82560200 1 C C7 1 0.75000000 0.10860500 0.48198800 1 C C8 1 0.25000000 0.42351300 0.65481300 1 C C9 1 0.75000000 0.57648700 0.34518700 1 C C10 1 0.25000000 0.14570400 0.99900400 1 C C11 1 0.25000000 0.60860400 0.01801200 1 C C12 1 0.25000000 0.35429600 0.49900400 1 C C13 1 0.75000000 0.92351300 0.84518700 1 C C14 1 0.75000000 0.17678200 0.32560200 1 C C15 1 0.75000000 0.39139600 0.98198800 1 C C16 1 0.25000000 0.82321800 0.67439800 1 C C17 1 0.25000000 0.89139600 0.51801200 1 C C18 1 0.75000000 0.85429600 0.00099600 1 C C19 1 0.25000000 0.07648700 0.15481300 1 N N20 1 0.25000000 0.34339300 0.59373400 1 N N21 1 0.25000000 0.49177900 0.71700200 1 N N22 1 0.75000000 0.24428700 0.26299300 1 N N23 1 0.75000000 0.85738300 0.08708300 1 N N24 1 0.25000000 0.00822100 0.21700200 1 N N25 1 0.75000000 0.38848700 0.06843400 1 N N26 1 0.75000000 0.65660700 0.40626600 1 N N27 1 0.75000000 0.50822100 0.28299800 1 N N28 1 0.25000000 0.61151300 0.93156600 1 N N29 1 0.25000000 0.59729500 0.11228500 1 N N30 1 0.75000000 0.11151300 0.56843400 1 N N31 1 0.75000000 0.09729500 0.38771500 1 N N32 1 0.25000000 0.90270500 0.61228500 1 N N33 1 0.25000000 0.88848700 0.43156600 1 N N34 1 0.25000000 0.35738300 0.41291700 1 N N35 1 0.75000000 0.25571300 0.76299300 1 N N36 1 0.75000000 0.84339300 0.90626600 1 N N37 1 0.75000000 0.99177900 0.78299800 1 N N38 1 0.25000000 0.14261700 0.91291700 1 N N39 1 0.25000000 0.75571300 0.73700700 1 N N40 1 0.75000000 0.40270500 0.88771500 1 N N41 1 0.75000000 0.64261700 0.58708300 1 N N42 1 0.25000000 0.15660700 0.09373400 1 N N43 1 0.25000000 0.74428700 0.23700700 1 " 680219,mp-680219,False,0.0,-2.1349625733072912,2002,"# generated using pymatgen data_UPb(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88973400 _cell_length_b 11.47505700 _cell_length_c 12.19299700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UPb(SeO4)2 _chemical_formula_sum 'U4 Pb4 Se8 O32' _cell_volume 824.06410906 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00026300 0.22477500 0.25098500 1 U U1 1 0.00026300 0.22477500 0.74901500 1 U U2 1 0.99973700 0.72477500 0.74901500 1 U U3 1 0.99973700 0.72477500 0.25098500 1 Pb Pb4 1 0.05056100 0.97886400 0.00000000 1 Pb Pb5 1 0.48600100 0.77624500 0.50000000 1 Pb Pb6 1 0.51399900 0.27624500 0.50000000 1 Pb Pb7 1 0.94943900 0.47886400 0.00000000 1 Se Se8 1 0.13991300 0.03075100 0.50000000 1 Se Se9 1 0.86008700 0.53075100 0.50000000 1 Se Se10 1 0.62549100 0.94989400 0.23428000 1 Se Se11 1 0.37450900 0.44989400 0.23428000 1 Se Se12 1 0.62549100 0.94989400 0.76572000 1 Se Se13 1 0.40158800 0.71532400 0.00000000 1 Se Se14 1 0.59841200 0.21532400 0.00000000 1 Se Se15 1 0.37450900 0.44989400 0.76572000 1 O O16 1 0.16242900 0.13143400 0.60665000 1 O O17 1 0.75073700 0.27673000 0.89057000 1 O O18 1 0.16242900 0.13143400 0.39335000 1 O O19 1 0.25515900 0.57823600 0.72018400 1 O O20 1 0.75073700 0.27673000 0.10943000 1 O O21 1 0.17267100 0.81529800 0.65712800 1 O O22 1 0.24926300 0.77673000 0.10943000 1 O O23 1 0.25515900 0.57823600 0.27981600 1 O O24 1 0.74484100 0.07823600 0.72018400 1 O O25 1 0.16951300 0.13450800 0.84377000 1 O O26 1 0.83757100 0.63143400 0.60665000 1 O O27 1 0.83048700 0.63450800 0.15623000 1 O O28 1 0.24926300 0.77673000 0.89057000 1 O O29 1 0.74484100 0.07823600 0.27981600 1 O O30 1 0.69027400 0.84694700 0.66488000 1 O O31 1 0.17267100 0.81529800 0.34287200 1 O O32 1 0.59030400 0.47850400 0.50000000 1 O O33 1 0.83757100 0.63143400 0.39335000 1 O O34 1 0.67818100 0.07269900 0.00000000 1 O O35 1 0.83556100 0.89081900 0.14791200 1 O O36 1 0.32181900 0.57269900 0.00000000 1 O O37 1 0.82732900 0.31529800 0.65712800 1 O O38 1 0.30972600 0.34694700 0.33512000 1 O O39 1 0.83556100 0.89081900 0.85208800 1 O O40 1 0.16443900 0.39081900 0.14791200 1 O O41 1 0.16443900 0.39081900 0.85208800 1 O O42 1 0.82732900 0.31529800 0.34287200 1 O O43 1 0.69027400 0.84694700 0.33512000 1 O O44 1 0.83048700 0.63450800 0.84377000 1 O O45 1 0.16951300 0.13450800 0.15623000 1 O O46 1 0.30972600 0.34694700 0.66488000 1 O O47 1 0.40969600 0.97850400 0.50000000 1 " 21479,mp-21479,False,0.0,-0.4567976764285717,2002,"# generated using pymatgen data_LaIn5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74299800 _cell_length_b 4.74299800 _cell_length_c 7.70125500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaIn5Rh _chemical_formula_sum 'La1 In5 Rh1' _cell_volume 173.24766373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.50000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.69329700 1 In In3 1 0.00000000 0.50000000 0.30670300 1 In In4 1 0.50000000 0.00000000 0.30670300 1 In In5 1 0.00000000 0.50000000 0.69329700 1 Rh Rh6 1 0.00000000 0.00000000 0.50000000 1 " 542197,mp-542197,False,0.012855765208341197,-1.98394929625,2002,"# generated using pymatgen data_Ba4Ca4Tl3Cu6O19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.86782794 _cell_length_b 3.86782815 _cell_length_c 34.65246752 _cell_angle_alpha 93.19927217 _cell_angle_beta 93.19927190 _cell_angle_gamma 90.00000036 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Ca4Tl3Cu6O19 _chemical_formula_sum 'Ba4 Ca4 Tl3 Cu6 O19' _cell_volume 516.78700848 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.46079100 0.46079100 0.92158300 1 Ba Ba1 1 0.53920900 0.53920900 0.07841700 1 Ba Ba2 1 0.30809300 0.30809300 0.61618700 1 Ba Ba3 1 0.69190700 0.69190700 0.38381300 1 Ca Ca4 1 0.64035600 0.64035600 0.28071100 1 Ca Ca5 1 0.59258300 0.59258300 0.18516700 1 Ca Ca6 1 0.40741700 0.40741700 0.81483300 1 Ca Ca7 1 0.35964400 0.35964400 0.71928900 1 Tl Tl8 1 0.76657100 0.76657100 0.53314300 1 Tl Tl9 1 0.00000000 0.00000000 0.00000000 1 Tl Tl10 1 0.23342900 0.23342900 0.46685700 1 Cu Cu11 1 0.83725000 0.83725000 0.67450000 1 Cu Cu12 1 0.06987800 0.06987800 0.13975700 1 Cu Cu13 1 0.16275000 0.16275000 0.32550000 1 Cu Cu14 1 0.93012200 0.93012200 0.86024300 1 Cu Cu15 1 0.88271800 0.88271800 0.76543600 1 Cu Cu16 1 0.11728200 0.11728200 0.23456400 1 O O17 1 0.07160200 0.57160200 0.14320400 1 O O18 1 0.92839800 0.42839800 0.85679600 1 O O19 1 0.57160200 0.07160200 0.14320400 1 O O20 1 0.79591900 0.79591900 0.59183800 1 O O21 1 0.61751900 0.11751900 0.23503700 1 O O22 1 0.83664200 0.33664300 0.67328500 1 O O23 1 0.26355300 0.26355300 0.52710600 1 O O24 1 0.96962200 0.96962200 0.93924500 1 O O25 1 0.16335700 0.66335800 0.32671500 1 O O26 1 0.88248100 0.38248100 0.76496300 1 O O27 1 0.20408100 0.20408100 0.40816200 1 O O28 1 0.33664300 0.83664200 0.67328500 1 O O29 1 0.11751900 0.61751900 0.23503700 1 O O30 1 0.66335800 0.16335700 0.32671500 1 O O31 1 0.42839800 0.92839800 0.85679600 1 O O32 1 0.03037800 0.03037800 0.06075500 1 O O33 1 0.50000000 0.50000000 0.00000000 1 O O34 1 0.73644700 0.73644700 0.47289400 1 O O35 1 0.38248100 0.88248100 0.76496300 1 " 20614,mp-20614,False,0.0,-2.6519852160862074,2002,"# generated using pymatgen data_EuMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47936900 _cell_length_b 5.52682000 _cell_length_c 7.79094500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuMnO3 _chemical_formula_sum 'Eu4 Mn4 O12' _cell_volume 235.93697521 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00633600 0.96241500 0.75000000 1 Eu Eu1 1 0.50633600 0.53758500 0.25000000 1 Eu Eu2 1 0.49366400 0.46241500 0.75000000 1 Eu Eu3 1 0.99366400 0.03758500 0.25000000 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 Mn Mn6 1 0.00000000 0.50000000 0.00000000 1 Mn Mn7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.70963300 0.29060700 0.46228400 1 O O9 1 0.20963300 0.20939300 0.53771600 1 O O10 1 0.79036700 0.79060700 0.03771600 1 O O11 1 0.29036700 0.70939300 0.96228400 1 O O12 1 0.29036700 0.70939300 0.53771600 1 O O13 1 0.79036700 0.79060700 0.46228400 1 O O14 1 0.20963300 0.20939300 0.96228400 1 O O15 1 0.70963300 0.29060700 0.03771600 1 O O16 1 0.07181800 0.48376400 0.25000000 1 O O17 1 0.57181800 0.01623600 0.75000000 1 O O18 1 0.42818200 0.98376400 0.25000000 1 O O19 1 0.92818200 0.51623600 0.75000000 1 " 561202,mp-561202,False,0.0,-0.8488870282272724,2002,"# generated using pymatgen data_K6NbAs3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.16751700 _cell_length_b 11.16751700 _cell_length_c 11.16751700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6NbAs3O _chemical_formula_sum 'K24 Nb4 As12 O4' _cell_volume 1392.73941605 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.78541200 0.36542500 0.53583600 1 K K1 1 0.13721500 0.36278500 0.63721500 1 K K2 1 0.46416400 0.28541200 0.13457500 1 K K3 1 0.86278500 0.86278500 0.86278500 1 K K4 1 0.68170500 0.31829500 0.81829500 1 K K5 1 0.31829500 0.81829500 0.68170500 1 K K6 1 0.53583600 0.78541200 0.36542500 1 K K7 1 0.81829500 0.68170500 0.31829500 1 K K8 1 0.36278500 0.63721500 0.13721500 1 K K9 1 0.15222500 0.84777500 0.34777500 1 K K10 1 0.65222500 0.65222500 0.65222500 1 K K11 1 0.28541200 0.13457500 0.46416400 1 K K12 1 0.21458800 0.86542500 0.96416400 1 K K13 1 0.71458800 0.63457500 0.03583600 1 K K14 1 0.63457500 0.03583600 0.71458800 1 K K15 1 0.13457500 0.46416400 0.28541200 1 K K16 1 0.96416400 0.21458800 0.86542500 1 K K17 1 0.34777500 0.15222500 0.84777500 1 K K18 1 0.86542500 0.96416400 0.21458800 1 K K19 1 0.84777500 0.34777500 0.15222500 1 K K20 1 0.03583600 0.71458800 0.63457500 1 K K21 1 0.36542500 0.53583600 0.78541200 1 K K22 1 0.18170500 0.18170500 0.18170500 1 K K23 1 0.63721500 0.13721500 0.36278500 1 Nb Nb24 1 0.42999700 0.42999700 0.42999700 1 Nb Nb25 1 0.57000300 0.92999700 0.07000300 1 Nb Nb26 1 0.07000300 0.57000300 0.92999700 1 Nb Nb27 1 0.92999700 0.07000300 0.57000300 1 As As28 1 0.30576300 0.61334000 0.48015800 1 As As29 1 0.98015800 0.19423700 0.38666000 1 As As30 1 0.51984200 0.80576300 0.88666000 1 As As31 1 0.69423700 0.11334000 0.01984200 1 As As32 1 0.19423700 0.38666000 0.98015800 1 As As33 1 0.01984200 0.69423700 0.11334000 1 As As34 1 0.61334000 0.48015800 0.30576300 1 As As35 1 0.38666000 0.98015800 0.19423700 1 As As36 1 0.80576300 0.88666000 0.51984200 1 As As37 1 0.88666000 0.51984200 0.80576300 1 As As38 1 0.11334000 0.01984200 0.69423700 1 As As39 1 0.48015800 0.30576300 0.61334000 1 O O40 1 0.16606200 0.66606200 0.83393800 1 O O41 1 0.33393800 0.33393800 0.33393800 1 O O42 1 0.66606200 0.83393800 0.16606200 1 O O43 1 0.83393800 0.16606200 0.66606200 1 " 1106104,mp-1106104,False,1.6173767706837605,1.0516425516666672,2002,"# generated using pymatgen data_AlI3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82842773 _cell_length_b 6.82842773 _cell_length_c 8.44773800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.82135149 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlI3N5 _chemical_formula_sum 'Al2 I6 N10' _cell_volume 348.36466509 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.19155500 0.80844500 0.25000000 1 Al Al1 1 0.80844500 0.19155500 0.75000000 1 I I2 1 0.75611700 0.24388300 0.25000000 1 I I3 1 0.24388300 0.75611700 0.75000000 1 I I4 1 0.77087200 0.77087200 0.00000000 1 I I5 1 0.77087200 0.77087200 0.50000000 1 I I6 1 0.22912800 0.22912800 0.00000000 1 I I7 1 0.22912800 0.22912800 0.50000000 1 N N8 1 0.35590100 0.64409900 0.25000000 1 N N9 1 0.64409900 0.35590100 0.75000000 1 N N10 1 0.09914400 0.90085600 0.43450200 1 N N11 1 0.90085600 0.09914400 0.56549800 1 N N12 1 0.09914400 0.90085600 0.06549800 1 N N13 1 0.90085600 0.09914400 0.93450200 1 N N14 1 0.43737700 0.13185800 0.25000000 1 N N15 1 0.13185800 0.43737700 0.75000000 1 N N16 1 0.56262300 0.86814200 0.75000000 1 N N17 1 0.86814200 0.56262300 0.25000000 1 " 556540,mp-556540,False,0.0,-2.4403315954995577,2002,"# generated using pymatgen data_Na3Fe3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.42751025 _cell_length_b 10.42751025 _cell_length_c 10.74287627 _cell_angle_alpha 88.28591578 _cell_angle_beta 88.28591578 _cell_angle_gamma 36.15276705 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Fe3(PO4)4 _chemical_formula_sum 'Na6 Fe6 P8 O32' _cell_volume 688.77083347 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.94255100 0.22425300 0.52587000 1 Na Na1 1 0.62918100 0.37081900 0.25000000 1 Na Na2 1 0.22425300 0.94255100 0.02587000 1 Na Na3 1 0.05744900 0.77574700 0.47413000 1 Na Na4 1 0.37081900 0.62918100 0.75000000 1 Na Na5 1 0.77574700 0.05744900 0.97413000 1 Fe Fe6 1 0.63496900 0.67859300 0.25271000 1 Fe Fe7 1 0.50000000 0.00000000 0.50000000 1 Fe Fe8 1 0.36503100 0.32140700 0.74729000 1 Fe Fe9 1 0.67859300 0.63496900 0.75271000 1 Fe Fe10 1 0.00000000 0.50000000 0.00000000 1 Fe Fe11 1 0.32140700 0.36503100 0.24729000 1 P P12 1 0.77974700 0.81700700 0.24299500 1 P P13 1 0.42806300 0.74717700 0.50974600 1 P P14 1 0.18299300 0.22025300 0.25700500 1 P P15 1 0.22025300 0.18299300 0.75700500 1 P P16 1 0.57193700 0.25282300 0.49025400 1 P P17 1 0.81700700 0.77974700 0.74299500 1 P P18 1 0.25282300 0.57193700 0.99025400 1 P P19 1 0.74717700 0.42806300 0.00974600 1 O O20 1 0.63415800 0.05060000 0.21359200 1 O O21 1 0.58579000 0.60415800 0.11436800 1 O O22 1 0.36584200 0.94940000 0.78640800 1 O O23 1 0.30938800 0.20185900 0.64619700 1 O O24 1 0.94988600 0.35409200 0.00621700 1 O O25 1 0.05060000 0.63415800 0.71359200 1 O O26 1 0.39584200 0.41421000 0.38563200 1 O O27 1 0.45540100 0.37510900 0.61655600 1 O O28 1 0.20185900 0.30938800 0.14619700 1 O O29 1 0.41421000 0.39584200 0.88563200 1 O O30 1 0.05011400 0.64590800 0.99378300 1 O O31 1 0.94940000 0.36584200 0.28640800 1 O O32 1 0.27492500 0.23216200 0.36354600 1 O O33 1 0.32459000 0.99014900 0.22607300 1 O O34 1 0.62489100 0.54459900 0.88344400 1 O O35 1 0.23216200 0.27492500 0.86354600 1 O O36 1 0.60415800 0.58579000 0.61436800 1 O O37 1 0.76553500 0.18246400 0.46035500 1 O O38 1 0.54459900 0.62489100 0.38344400 1 O O39 1 0.79814100 0.69061200 0.85380300 1 O O40 1 0.99014900 0.32459000 0.72607300 1 O O41 1 0.69061200 0.79814100 0.35380300 1 O O42 1 0.76783800 0.72507500 0.13645400 1 O O43 1 0.64590800 0.05011400 0.49378300 1 O O44 1 0.72507500 0.76783800 0.63645400 1 O O45 1 0.67541000 0.00985100 0.77392700 1 O O46 1 0.00985100 0.67541000 0.27392700 1 O O47 1 0.35409200 0.94988600 0.50621700 1 O O48 1 0.81753600 0.23446500 0.03964500 1 O O49 1 0.37510900 0.45540100 0.11655600 1 O O50 1 0.18246400 0.76553500 0.96035500 1 O O51 1 0.23446500 0.81753600 0.53964500 1 " 542214,mp-542214,False,0.016907628315218304,-2.421385153695652,2002,"# generated using pymatgen data_Si6Cl10O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 21.40350000 _cell_length_b 6.45488300 _cell_length_c 8.63825126 _cell_angle_alpha 80.71550137 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Si6Cl10O7 _chemical_formula_sum 'Si12 Cl20 O14' _cell_volume 1177.80092103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.75000000 0.78264500 0.61860200 1 Si Si1 1 0.25000000 0.21735500 0.38139800 1 Si Si2 1 0.61888700 0.99259500 0.55074100 1 Si Si3 1 0.11888700 0.00740500 0.44925900 1 Si Si4 1 0.38111300 0.00740500 0.44925900 1 Si Si5 1 0.88111300 0.99259500 0.55074100 1 Si Si6 1 0.62089200 0.87535600 0.20182300 1 Si Si7 1 0.12089200 0.12464400 0.79817700 1 Si Si8 1 0.37910800 0.12464400 0.79817700 1 Si Si9 1 0.87910800 0.87535600 0.20182300 1 Si Si10 1 0.75000000 0.64991500 0.27885300 1 Si Si11 1 0.25000000 0.35008500 0.72114700 1 Cl Cl12 1 0.75000000 0.55880800 0.81224300 1 Cl Cl13 1 0.25000000 0.44119200 0.18775700 1 Cl Cl14 1 0.60422500 0.30198900 0.55582400 1 Cl Cl15 1 0.10422500 0.69801100 0.44417600 1 Cl Cl16 1 0.39577500 0.69801100 0.44417600 1 Cl Cl17 1 0.89577500 0.30198900 0.55582400 1 Cl Cl18 1 0.55386500 0.82049300 0.68685400 1 Cl Cl19 1 0.05386500 0.17950700 0.31314600 1 Cl Cl20 1 0.44613500 0.17950700 0.31314600 1 Cl Cl21 1 0.94613500 0.82049300 0.68685400 1 Cl Cl22 1 0.55150600 0.67394500 0.16707500 1 Cl Cl23 1 0.05150600 0.32605500 0.83292500 1 Cl Cl24 1 0.44849400 0.32605500 0.83292500 1 Cl Cl25 1 0.94849400 0.67394500 0.16707500 1 Cl Cl26 1 0.61719500 0.13109900 0.03158500 1 Cl Cl27 1 0.11719500 0.86890100 0.96841500 1 Cl Cl28 1 0.38280500 0.86890100 0.96841500 1 Cl Cl29 1 0.88280500 0.13109900 0.03158500 1 Cl Cl30 1 0.75000000 0.34120500 0.25688800 1 Cl Cl31 1 0.25000000 0.65879500 0.74311200 1 O O32 1 0.75000000 0.66851000 0.46389700 1 O O33 1 0.25000000 0.33149000 0.53610300 1 O O34 1 0.68841800 0.93034600 0.61874100 1 O O35 1 0.18841800 0.06965400 0.38125900 1 O O36 1 0.31158200 0.06965400 0.38125900 1 O O37 1 0.81158200 0.93034600 0.61874100 1 O O38 1 0.61242600 0.94727100 0.37214700 1 O O39 1 0.11242600 0.05272900 0.62785300 1 O O40 1 0.38757400 0.05272900 0.62785300 1 O O41 1 0.88757400 0.94727100 0.37214700 1 O O42 1 0.68833100 0.76131300 0.19295800 1 O O43 1 0.18833100 0.23868700 0.80704200 1 O O44 1 0.31166900 0.23868700 0.80704200 1 O O45 1 0.81166900 0.76131300 0.19295800 1 " 2923,mp-2923,False,0.0,-2.237136551363636,2002,"# generated using pymatgen data_Ca2Os2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.30664484 _cell_length_b 7.30664484 _cell_length_c 7.30664484 _cell_angle_alpha 120.44969891 _cell_angle_beta 118.36065570 _cell_angle_gamma 91.04273879 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2Os2O7 _chemical_formula_sum 'Ca4 Os4 O14' _cell_volume 278.14536984 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.00000000 1 Ca Ca1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 0.50000000 0.50000000 0.50000000 1 Ca Ca3 1 0.50000000 0.00000000 0.00000000 1 Os Os4 1 0.00000000 0.50000000 0.00000000 1 Os Os5 1 0.00000000 0.00000000 0.50000000 1 Os Os6 1 0.00000000 0.50000000 0.50000000 1 Os Os7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.95071800 0.58508300 0.76936000 1 O O9 1 0.04928200 0.81864100 0.63436500 1 O O10 1 0.68427600 0.91491700 0.36563500 1 O O11 1 0.31572400 0.68135900 0.23064000 1 O O12 1 0.04928200 0.41491700 0.23064000 1 O O13 1 0.95071800 0.18135900 0.36563500 1 O O14 1 0.31572400 0.08508300 0.63436500 1 O O15 1 0.68427600 0.31864100 0.76936000 1 O O16 1 0.08594200 0.25000000 0.83594200 1 O O17 1 0.91405800 0.75000000 0.16405800 1 O O18 1 0.36545900 0.09662400 0.26883500 1 O O19 1 0.63454100 0.90337600 0.73116500 1 O O20 1 0.67221000 0.40337600 0.26883500 1 O O21 1 0.32779000 0.59662400 0.73116500 1 " 22305,mp-22305,False,0.013057985343751355,-1.328615070827587,2002,"# generated using pymatgen data_NaCu3(RuO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44701354 _cell_length_b 6.44701354 _cell_length_c 6.44701354 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCu3(RuO3)4 _chemical_formula_sum 'Na1 Cu3 Ru4 O12' _cell_volume 206.27844801 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.00000000 0.50000000 1 Cu Cu3 1 0.00000000 0.50000000 0.50000000 1 Ru Ru4 1 0.00000000 0.00000000 0.50000000 1 Ru Ru5 1 0.00000000 0.50000000 0.00000000 1 Ru Ru6 1 0.50000000 0.50000000 0.50000000 1 Ru Ru7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.17522100 0.68845000 0.86367100 1 O O9 1 0.82477900 0.31155000 0.13632900 1 O O10 1 0.82477900 0.68845000 0.51322900 1 O O11 1 0.13632900 0.82477900 0.31155000 1 O O12 1 0.68845000 0.86367100 0.17522100 1 O O13 1 0.31155000 0.48677100 0.17522100 1 O O14 1 0.48677100 0.17522100 0.31155000 1 O O15 1 0.31155000 0.13632900 0.82477900 1 O O16 1 0.17522100 0.31155000 0.48677100 1 O O17 1 0.86367100 0.17522100 0.68845000 1 O O18 1 0.68845000 0.51322900 0.82477900 1 O O19 1 0.51322900 0.82477900 0.68845000 1 " 1193919,mp-1193919,False,0.0,-2.099313457211539,2002,"# generated using pymatgen data_Sb3Au2Xe2F19 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.87907900 _cell_length_b 8.88492223 _cell_length_c 9.55687717 _cell_angle_alpha 99.38117221 _cell_angle_beta 101.38589755 _cell_angle_gamma 112.68469129 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb3Au2Xe2F19 _chemical_formula_sum 'Sb3 Au2 Xe2 F19' _cell_volume 509.52413902 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.96875200 0.24993700 0.11902700 1 Sb Sb1 1 0.03124800 0.75006300 0.88097300 1 Sb Sb2 1 0.50000000 0.00000000 0.50000000 1 Au Au3 1 0.47928200 0.28929900 0.85180800 1 Au Au4 1 0.52071800 0.71070100 0.14819200 1 Xe Xe5 1 0.24943300 0.37196700 0.64017400 1 Xe Xe6 1 0.75056700 0.62803300 0.35982600 1 F F7 1 0.50000000 0.50000000 0.00000000 1 F F8 1 0.67576100 0.25299000 0.04085300 1 F F9 1 0.32423900 0.74701000 0.95914700 1 F F10 1 0.99279700 0.22489200 0.92236800 1 F F11 1 0.00720300 0.77510800 0.07763200 1 F F12 1 0.92132600 0.28381200 0.31019200 1 F F13 1 0.07867400 0.71618800 0.68980800 1 F F14 1 0.10484300 0.49209500 0.15310500 1 F F15 1 0.89515700 0.50790500 0.84689500 1 F F16 1 0.80935700 0.01135200 0.08646200 1 F F17 1 0.19064300 0.98864800 0.91353800 1 F F18 1 0.24737200 0.25252100 0.19631600 1 F F19 1 0.75262800 0.74747900 0.80368400 1 F F20 1 0.47817900 0.06424300 0.70367700 1 F F21 1 0.52182100 0.93575700 0.29632300 1 F F22 1 0.36795400 0.76544900 0.49208800 1 F F23 1 0.63204600 0.23455100 0.50791200 1 F F24 1 0.78274800 0.00887000 0.57463900 1 F F25 1 0.21725200 0.99113000 0.42536100 1 " 1194508,mp-1194508,False,0.150771875892862,-1.8428006576785714,2002,"# generated using pymatgen data_RbUCrIO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34895600 _cell_length_b 8.22969316 _cell_length_c 8.72199158 _cell_angle_alpha 87.06752060 _cell_angle_beta 86.60492690 _cell_angle_gamma 73.00084028 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbUCrIO10 _chemical_formula_sum 'Rb2 U2 Cr2 I2 O20' _cell_volume 503.25396309 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33517000 0.32275200 0.65441600 1 Rb Rb1 1 0.66483000 0.67724800 0.34558400 1 U U2 1 0.87331100 0.84504600 0.77535800 1 U U3 1 0.12668900 0.15495400 0.22464200 1 Cr Cr4 1 0.20388400 0.57825600 0.08684900 1 Cr Cr5 1 0.79611600 0.42174400 0.91315100 1 I I6 1 0.38790800 0.79302000 0.78255400 1 I I7 1 0.61209200 0.20698000 0.21744600 1 O O8 1 0.13865600 0.65024900 0.90216100 1 O O9 1 0.86134400 0.34975100 0.09783900 1 O O10 1 0.25601200 0.36023600 0.10501000 1 O O11 1 0.74398800 0.63976400 0.89499000 1 O O12 1 0.03646500 0.66680000 0.21067900 1 O O13 1 0.96353500 0.33320000 0.78932100 1 O O14 1 0.39371700 0.63315800 0.11571800 1 O O15 1 0.60628300 0.36684200 0.88428200 1 O O16 1 0.53773600 0.93732300 0.72525100 1 O O17 1 0.46226400 0.06267700 0.27474900 1 O O18 1 0.15921900 0.92730500 0.70729800 1 O O19 1 0.84078100 0.07269500 0.29270200 1 O O20 1 0.46184700 0.63772900 0.63615600 1 O O21 1 0.53815300 0.36227100 0.36384400 1 O O22 1 0.79735300 0.10238400 0.63142700 1 O O23 1 0.20264700 0.89761600 0.36857300 1 O O24 1 0.92217200 0.71691200 0.60592800 1 O O25 1 0.07782800 0.28308800 0.39407200 1 O O26 1 0.81329100 0.97410600 0.94460400 1 O O27 1 0.18670900 0.02589400 0.05539600 1 " 2939,mp-2939,False,0.09739728474999954,-3.118427122000001,2002,"# generated using pymatgen data_BaTbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28436240 _cell_length_b 6.28436240 _cell_length_c 6.28436240 _cell_angle_alpha 120.57980094 _cell_angle_beta 120.57980094 _cell_angle_gamma 88.99865509 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbO3 _chemical_formula_sum 'Ba2 Tb2 O6' _cell_volume 173.92978074 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.25000000 0.50000000 1 Ba Ba1 1 0.25000000 0.75000000 0.50000000 1 Tb Tb2 1 0.50000000 0.50000000 0.00000000 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.69127200 0.19127200 0.88254500 1 O O5 1 0.19127200 0.30872800 0.50000000 1 O O6 1 0.80872800 0.69127200 0.50000000 1 O O7 1 0.30872800 0.80872800 0.11745500 1 O O8 1 0.75000000 0.75000000 0.00000000 1 O O9 1 0.25000000 0.25000000 0.00000000 1 " 29947,mp-29947,False,0.0,-0.7231915109916663,2002,"# generated using pymatgen data_K3PSe16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.88976435 _cell_length_b 11.88976435 _cell_length_c 11.88976435 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3PSe16 _chemical_formula_sum 'K6 P2 Se32' _cell_volume 1188.51520982 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.25000000 0.25000000 1 K K1 1 0.62500000 0.62500000 0.12500000 1 K K2 1 0.12500000 0.62500000 0.62500000 1 K K3 1 0.62500000 0.12500000 0.62500000 1 K K4 1 0.62500000 0.62500000 0.62500000 1 K K5 1 0.00000000 0.00000000 0.00000000 1 P P6 1 0.50000000 0.50000000 0.50000000 1 P P7 1 0.75000000 0.75000000 0.75000000 1 Se Se8 1 0.57242900 0.15962600 0.31739800 1 Se Se9 1 0.31739900 0.15962600 0.95054700 1 Se Se10 1 0.15962600 0.57242900 0.95054700 1 Se Se11 1 0.15962600 0.31739900 0.57242900 1 Se Se12 1 0.95054700 0.31739800 0.15962600 1 Se Se13 1 0.31739900 0.57242900 0.15962600 1 Se Se14 1 0.95054700 0.15962600 0.57242900 1 Se Se15 1 0.15962600 0.95054700 0.31739900 1 Se Se16 1 0.67757100 0.93260100 0.29945300 1 Se Se17 1 0.29945300 0.67757100 0.93260100 1 Se Se18 1 0.93260100 0.29945300 0.67757100 1 Se Se19 1 0.67757100 0.09037400 0.93260200 1 Se Se20 1 0.57242900 0.95054700 0.15962600 1 Se Se21 1 0.93260100 0.09037400 0.29945300 1 Se Se22 1 0.09037400 0.67757100 0.29945300 1 Se Se23 1 0.09037400 0.93260100 0.67757100 1 Se Se24 1 0.29945300 0.93260100 0.09037400 1 Se Se25 1 0.93260100 0.67757100 0.09037400 1 Se Se26 1 0.29945300 0.09037400 0.67757100 1 Se Se27 1 0.09037400 0.29945300 0.93260100 1 Se Se28 1 0.42318500 0.42318500 0.73044600 1 Se Se29 1 0.73044600 0.42318500 0.42318500 1 Se Se30 1 0.42318500 0.73044600 0.42318500 1 Se Se31 1 0.42318500 0.42318500 0.42318500 1 Se Se32 1 0.82681500 0.82681500 0.51955400 1 Se Se33 1 0.51955400 0.82681500 0.82681500 1 Se Se34 1 0.82681500 0.51955400 0.82681500 1 Se Se35 1 0.82681500 0.82681500 0.82681500 1 Se Se36 1 0.31739800 0.95054700 0.57242900 1 Se Se37 1 0.95054700 0.57242900 0.31739800 1 Se Se38 1 0.57242900 0.31739900 0.95054700 1 Se Se39 1 0.67757100 0.29945300 0.09037400 1 " 1204783,mp-1204783,False,0.0,-1.1609318104741373,2002,"# generated using pymatgen data_Cs3SbS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.15037200 _cell_length_b 10.24120600 _cell_length_c 11.94765400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3SbS4 _chemical_formula_sum 'Cs12 Sb4 S16' _cell_volume 1241.98313350 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.84839700 0.91331600 0.75000000 1 Cs Cs1 1 0.34839700 0.58668400 0.75000000 1 Cs Cs2 1 0.15160300 0.08668400 0.25000000 1 Cs Cs3 1 0.65160300 0.41331600 0.25000000 1 Cs Cs4 1 0.04575800 0.29461700 0.54242200 1 Cs Cs5 1 0.54575800 0.20538300 0.95757800 1 Cs Cs6 1 0.95424200 0.70538300 0.04242200 1 Cs Cs7 1 0.45424200 0.79461700 0.45757800 1 Cs Cs8 1 0.95424200 0.70538300 0.45757800 1 Cs Cs9 1 0.45424200 0.79461700 0.04242200 1 Cs Cs10 1 0.04575800 0.29461700 0.95757800 1 Cs Cs11 1 0.54575800 0.20538300 0.54242200 1 Sb Sb12 1 0.77494200 0.48069500 0.75000000 1 Sb Sb13 1 0.27494200 0.01930500 0.75000000 1 Sb Sb14 1 0.22505800 0.51930500 0.25000000 1 Sb Sb15 1 0.72505800 0.98069500 0.25000000 1 S S16 1 0.79615300 0.25042600 0.75000000 1 S S17 1 0.29615300 0.24957400 0.75000000 1 S S18 1 0.20384700 0.74957400 0.25000000 1 S S19 1 0.70384700 0.75042600 0.25000000 1 S S20 1 0.98866800 0.57557500 0.75000000 1 S S21 1 0.48866800 0.92442500 0.75000000 1 S S22 1 0.01133200 0.42442500 0.25000000 1 S S23 1 0.51133200 0.07557500 0.25000000 1 S S24 1 0.83692700 0.04499000 0.41480500 1 S S25 1 0.33692700 0.45501000 0.08519500 1 S S26 1 0.16307300 0.95501000 0.91480500 1 S S27 1 0.66307300 0.54499000 0.58519500 1 S S28 1 0.16307300 0.95501000 0.58519500 1 S S29 1 0.66307300 0.54499000 0.91480500 1 S S30 1 0.83692700 0.04499000 0.08519500 1 S S31 1 0.33692700 0.45501000 0.41480500 1 " 542931,mp-542931,False,0.0,-2.6267447043333334,2002,"# generated using pymatgen data_Bi2B8O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.65578600 _cell_length_b 4.37567900 _cell_length_c 6.54707125 _cell_angle_alpha 75.60563258 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2B8O15 _chemical_formula_sum 'Bi4 B16 O30' _cell_volume 628.66535861 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.35260500 0.81739200 0.33748600 1 Bi Bi1 1 0.85260500 0.18260800 0.66251400 1 Bi Bi2 1 0.21783200 0.61339000 0.09956500 1 Bi Bi3 1 0.71783200 0.38661000 0.90043500 1 B B4 1 0.01173200 0.44432900 0.42939100 1 B B5 1 0.51173200 0.55567100 0.57060900 1 B B6 1 0.03663200 0.47120800 0.77918100 1 B B7 1 0.53663200 0.52879200 0.22081900 1 B B8 1 0.10319400 0.68718100 0.49149900 1 B B9 1 0.60319400 0.31281900 0.50850100 1 B B10 1 0.21221600 0.85638900 0.51783500 1 B B11 1 0.71221600 0.14361100 0.48216500 1 B B12 1 0.21403100 0.28009100 0.73383400 1 B B13 1 0.71403100 0.71990900 0.26616600 1 B B14 1 0.85598900 0.42821100 0.08578100 1 B B15 1 0.35598900 0.57178900 0.91421900 1 B B16 1 0.85276200 0.85132000 0.30076400 1 B B17 1 0.35276200 0.14868000 0.69923600 1 B B18 1 0.96801200 0.39705600 0.08738400 1 B B19 1 0.46801200 0.60294400 0.91261600 1 O O20 1 0.00048500 0.35561600 0.64460800 1 O O21 1 0.50048500 0.64438400 0.35539200 1 O O22 1 0.06167100 0.61336200 0.35335700 1 O O23 1 0.56167100 0.38663800 0.64664300 1 O O24 1 0.08862800 0.62658300 0.70548600 1 O O25 1 0.58862800 0.37341700 0.29451400 1 O O26 1 0.15491600 0.81297000 0.41072100 1 O O27 1 0.65491600 0.18703000 0.58927900 1 O O28 1 0.21358200 0.17034200 0.55619900 1 O O29 1 0.71358200 0.82965800 0.44380100 1 O O30 1 0.25663300 0.83471000 0.35606400 1 O O31 1 0.75663300 0.16529000 0.64393600 1 O O32 1 0.20963000 0.11028200 0.93934900 1 O O33 1 0.70963000 0.88971800 0.06065100 1 O O34 1 0.21896700 0.60561500 0.71575100 1 O O35 1 0.71896700 0.39438500 0.28424900 1 O O36 1 0.84816500 0.17631800 0.28337100 1 O O37 1 0.34816500 0.82368200 0.71662900 1 O O38 1 0.85829000 0.68243800 0.50638000 1 O O39 1 0.35829000 0.31756200 0.49362000 1 O O40 1 0.81370000 0.39909500 0.92068800 1 O O41 1 0.31370000 0.60090500 0.07931200 1 O O42 1 0.85124000 0.74122000 0.12410700 1 O O43 1 0.35124000 0.25878000 0.87589300 1 O O44 1 0.91557400 0.39804500 0.98871400 1 O O45 1 0.41557400 0.60195500 0.01128600 1 O O46 1 0.96983300 0.35958700 0.30483600 1 O O47 1 0.46983300 0.64041300 0.69516400 1 O O48 1 0.02186100 0.43436200 0.98470400 1 O O49 1 0.52186100 0.56563800 0.01529600 1 " 560824,mp-560824,False,0.00238589519531196,-3.006529967447918,2002,"# generated using pymatgen data_La6B(NO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.65378517 _cell_length_b 12.65378517 _cell_length_c 11.00787800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 163.27059571 _symmetry_Int_Tables_number 1 _chemical_formula_structural La6B(NO2)3 _chemical_formula_sum 'La12 B2 N6 O12' _cell_volume 507.35720314 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.54755100 0.45244900 0.75000000 1 La La1 1 0.68719100 0.31280900 0.56924600 1 La La2 1 0.68719100 0.31280900 0.93075400 1 La La3 1 0.93205200 0.06794800 0.93457000 1 La La4 1 0.69925300 0.30074700 0.25000000 1 La La5 1 0.31280900 0.68719100 0.43075400 1 La La6 1 0.06794800 0.93205200 0.06543000 1 La La7 1 0.30074700 0.69925300 0.75000000 1 La La8 1 0.45244900 0.54755100 0.25000000 1 La La9 1 0.93205200 0.06794800 0.56543000 1 La La10 1 0.06794800 0.93205200 0.43457000 1 La La11 1 0.31280900 0.68719100 0.06924600 1 B B12 1 0.85963900 0.14036100 0.25000000 1 B B13 1 0.14036100 0.85963900 0.75000000 1 N N14 1 0.80061300 0.19938700 0.25000000 1 N N15 1 0.88927500 0.11072500 0.36608200 1 N N16 1 0.11072500 0.88927500 0.63391800 1 N N17 1 0.19938700 0.80061300 0.75000000 1 N N18 1 0.11072500 0.88927500 0.86608200 1 N N19 1 0.88927500 0.11072500 0.13391800 1 O O20 1 0.37650100 0.62349900 0.89359200 1 O O21 1 0.78257100 0.21742900 0.90812800 1 O O22 1 0.98706900 0.01293100 0.75000000 1 O O23 1 0.78257100 0.21742900 0.59187200 1 O O24 1 0.21742900 0.78257100 0.09187200 1 O O25 1 0.21742900 0.78257100 0.40812800 1 O O26 1 0.37650100 0.62349900 0.60640800 1 O O27 1 0.62349900 0.37650100 0.39359200 1 O O28 1 0.01293100 0.98706900 0.25000000 1 O O29 1 0.62349900 0.37650100 0.10640800 1 O O30 1 0.50000000 0.50000000 0.00000000 1 O O31 1 0.50000000 0.50000000 0.50000000 1 " 562762,mp-562762,False,0.0,-2.094737888822116,2002,"# generated using pymatgen data_Ba2CoSe2(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77851018 _cell_length_b 8.77851018 _cell_length_c 14.03070732 _cell_angle_alpha 76.06931790 _cell_angle_beta 76.06931790 _cell_angle_gamma 103.32207635 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoSe2(ClO3)2 _chemical_formula_sum 'Ba8 Co4 Se8 Cl8 O24' _cell_volume 969.66882998 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.23546800 0.53321000 0.73132200 1 Ba Ba1 1 0.73546800 0.03321000 0.73132200 1 Ba Ba2 1 0.26453200 0.96679000 0.26867800 1 Ba Ba3 1 0.76453200 0.46679000 0.26867800 1 Ba Ba4 1 0.21679000 0.01453200 0.76867800 1 Ba Ba5 1 0.71679000 0.51453200 0.76867800 1 Ba Ba6 1 0.78321000 0.98546800 0.23132200 1 Ba Ba7 1 0.28321000 0.48546800 0.23132200 1 Co Co8 1 0.25000000 0.25000000 0.00000000 1 Co Co9 1 0.50000000 0.00000000 0.50000000 1 Co Co10 1 0.75000000 0.75000000 0.00000000 1 Co Co11 1 0.00000000 0.50000000 0.50000000 1 Se Se12 1 0.41341400 0.65937500 0.42721100 1 Se Se13 1 0.91341400 0.15937500 0.42721100 1 Se Se14 1 0.08658600 0.84062500 0.57278900 1 Se Se15 1 0.58658600 0.34062500 0.57278900 1 Se Se16 1 0.59062500 0.33658600 0.07278900 1 Se Se17 1 0.09062500 0.83658600 0.07278900 1 Se Se18 1 0.40937500 0.66341400 0.92721100 1 Se Se19 1 0.90937500 0.16341400 0.92721100 1 Cl Cl20 1 0.96043500 0.64221600 0.89734900 1 Cl Cl21 1 0.46043500 0.14221600 0.89734900 1 Cl Cl22 1 0.53956500 0.85778400 0.10265100 1 Cl Cl23 1 0.03956500 0.35778400 0.10265100 1 Cl Cl24 1 0.60778400 0.78956500 0.60265100 1 Cl Cl25 1 0.10778400 0.28956500 0.60265100 1 Cl Cl26 1 0.39221600 0.21043500 0.39734900 1 Cl Cl27 1 0.89221600 0.71043500 0.39734900 1 O O28 1 0.38134900 0.79307300 0.82557800 1 O O29 1 0.88134900 0.29307300 0.82557800 1 O O30 1 0.61865100 0.20692700 0.17442200 1 O O31 1 0.11865100 0.70692700 0.17442200 1 O O32 1 0.54307300 0.63134900 0.32557800 1 O O33 1 0.04307300 0.13134900 0.32557800 1 O O34 1 0.95692700 0.86865100 0.67442200 1 O O35 1 0.45692700 0.36865100 0.67442200 1 O O36 1 0.11687900 0.01669700 0.10829000 1 O O37 1 0.61687900 0.51669700 0.10829000 1 O O38 1 0.47516800 0.87498700 0.39171000 1 O O39 1 0.97516800 0.37498700 0.39171000 1 O O40 1 0.23330300 0.63312100 0.39171000 1 O O41 1 0.73330300 0.13312100 0.39171000 1 O O42 1 0.02483200 0.62501300 0.60829000 1 O O43 1 0.52483200 0.12501300 0.60829000 1 O O44 1 0.38312100 0.48330300 0.89171000 1 O O45 1 0.88312100 0.98330300 0.89171000 1 O O46 1 0.37501300 0.27483200 0.10829000 1 O O47 1 0.87501300 0.77483200 0.10829000 1 O O48 1 0.26669700 0.86687900 0.60829000 1 O O49 1 0.76669700 0.36687900 0.60829000 1 O O50 1 0.12498700 0.22516800 0.89171000 1 O O51 1 0.62498700 0.72516800 0.89171000 1 " 542200,mp-542200,False,0.0029735980357132874,-0.5383715456101196,2002,"# generated using pymatgen data_CdAg4Ge2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55580939 _cell_length_b 9.55580939 _cell_length_c 10.65016113 _cell_angle_alpha 86.99913207 _cell_angle_beta 86.99913207 _cell_angle_gamma 42.54142314 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdAg4Ge2S7 _chemical_formula_sum 'Cd2 Ag8 Ge4 S14' _cell_volume 656.49358570 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.96938800 0.32988300 0.28951600 1 Cd Cd1 1 0.32988300 0.96938800 0.78951600 1 Ag Ag2 1 0.82481800 0.18456600 0.99970500 1 Ag Ag3 1 0.18456600 0.82481800 0.49970500 1 Ag Ag4 1 0.61337500 0.25964900 0.38617000 1 Ag Ag5 1 0.25964900 0.61337500 0.88617000 1 Ag Ag6 1 0.46973000 0.10820700 0.09760100 1 Ag Ag7 1 0.10820700 0.46973000 0.59760100 1 Ag Ag8 1 0.60270100 0.84479800 0.44509600 1 Ag Ag9 1 0.84479800 0.60270100 0.94509600 1 Ge Ge10 1 0.39766300 0.74711500 0.16865500 1 Ge Ge11 1 0.74711500 0.39766300 0.66865500 1 Ge Ge12 1 0.03490600 0.68954300 0.24382600 1 Ge Ge13 1 0.68954300 0.03490600 0.74382600 1 S S14 1 0.80344000 0.13451900 0.59587500 1 S S15 1 0.13451900 0.80344000 0.09587500 1 S S16 1 0.70012300 0.96730500 0.28373500 1 S S17 1 0.96730500 0.70012300 0.78373500 1 S S18 1 0.08395000 0.45354100 0.14148000 1 S S19 1 0.45354100 0.08395000 0.64148000 1 S S20 1 0.46590800 0.86405700 0.01672300 1 S S21 1 0.86405700 0.46590800 0.51672300 1 S S22 1 0.29320300 0.93687700 0.33898500 1 S S23 1 0.93687700 0.29320300 0.83898500 1 S S24 1 0.40473400 0.67379700 0.70335700 1 S S25 1 0.67379700 0.40473400 0.20335700 1 S S26 1 0.21917100 0.55803500 0.41607700 1 S S27 1 0.55803500 0.21917100 0.91607700 1 " 562726,mp-562726,False,0.0,-1.1353510979612067,2002,"# generated using pymatgen data_CsGaS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.73744100 _cell_length_b 6.54818200 _cell_length_c 7.74615183 _cell_angle_alpha 72.40544027 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGaS3 _chemical_formula_sum 'Cs4 Ga4 S12' _cell_volume 615.85970987 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.08294000 0.71906700 0.25277300 1 Cs Cs1 1 0.41706000 0.21906700 0.25277300 1 Cs Cs2 1 0.58294000 0.78093300 0.74722700 1 Cs Cs3 1 0.91706000 0.28093300 0.74722700 1 Ga Ga4 1 0.22920800 0.64342800 0.80963800 1 Ga Ga5 1 0.72920800 0.85657200 0.19036200 1 Ga Ga6 1 0.27079200 0.14342800 0.80963800 1 Ga Ga7 1 0.77079200 0.35657200 0.19036200 1 S S8 1 0.67624500 0.18799200 0.02023900 1 S S9 1 0.82375500 0.68799200 0.02023900 1 S S10 1 0.32761500 0.63065000 0.56001400 1 S S11 1 0.41445000 0.35560500 0.69214000 1 S S12 1 0.58555000 0.64439500 0.30786000 1 S S13 1 0.08555000 0.85560500 0.69214000 1 S S14 1 0.17238500 0.13065000 0.56001400 1 S S15 1 0.82761500 0.86935000 0.43998600 1 S S16 1 0.17624500 0.31200800 0.97976100 1 S S17 1 0.32375500 0.81200800 0.97976100 1 S S18 1 0.67238500 0.36935000 0.43998600 1 S S19 1 0.91445000 0.14439500 0.30786000 1 " 542199,mp-542199,False,0.0022926350000007645,-0.4668565963244049,2002,"# generated using pymatgen data_Ag4HgGe2S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.56908987 _cell_length_b 9.56908987 _cell_length_c 10.66264830 _cell_angle_alpha 87.11717712 _cell_angle_beta 87.11717712 _cell_angle_gamma 42.57942704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag4HgGe2S7 _chemical_formula_sum 'Ag8 Hg2 Ge4 S14' _cell_volume 659.64794582 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.82894500 0.17961100 0.00070700 1 Ag Ag1 1 0.17961100 0.82894500 0.50070700 1 Ag Ag2 1 0.61000800 0.26122200 0.38705000 1 Ag Ag3 1 0.26122200 0.61000800 0.88705000 1 Ag Ag4 1 0.47035300 0.10579300 0.09778200 1 Ag Ag5 1 0.10579300 0.47035300 0.59778200 1 Ag Ag6 1 0.59923800 0.85193900 0.44535300 1 Ag Ag7 1 0.85193900 0.59923800 0.94535300 1 Hg Hg8 1 0.96670100 0.33445800 0.28713300 1 Hg Hg9 1 0.33445800 0.96670100 0.78713300 1 Ge Ge10 1 0.40045800 0.74520600 0.17054000 1 Ge Ge11 1 0.74520600 0.40045800 0.67054000 1 Ge Ge12 1 0.03614500 0.69015200 0.24451100 1 Ge Ge13 1 0.69015200 0.03614500 0.74451100 1 S S14 1 0.80007100 0.13835300 0.59651900 1 S S15 1 0.13835300 0.80007100 0.09651900 1 S S16 1 0.70166700 0.96739700 0.28287900 1 S S17 1 0.96739700 0.70166700 0.78287900 1 S S18 1 0.08789600 0.45234300 0.14105700 1 S S19 1 0.45234300 0.08789600 0.64105700 1 S S20 1 0.47325600 0.85702100 0.01861900 1 S S21 1 0.85702100 0.47325600 0.51861900 1 S S22 1 0.29452900 0.93515000 0.34110300 1 S S23 1 0.93515000 0.29452900 0.84110300 1 S S24 1 0.40186000 0.67297400 0.70454200 1 S S25 1 0.67297400 0.40186000 0.20454200 1 S S26 1 0.21756600 0.55948800 0.41760500 1 S S27 1 0.55948800 0.21756600 0.91760500 1 " 562662,mp-562662,False,0.007954699230762863,-2.62799474,2002,"# generated using pymatgen data_Ba2CoC2(O3F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74940900 _cell_length_b 9.08833400 _cell_length_c 11.70411300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoC2(O3F)2 _chemical_formula_sum 'Ba8 Co4 C8 O24 F8' _cell_volume 717.94062960 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.98542900 0.89140400 0.32507500 1 Ba Ba1 1 0.51457100 0.39140400 0.67492500 1 Ba Ba2 1 0.51457100 0.89140400 0.82507500 1 Ba Ba3 1 0.98542900 0.39140400 0.17492500 1 Ba Ba4 1 0.48542900 0.60859600 0.32507500 1 Ba Ba5 1 0.01457100 0.60859600 0.82507500 1 Ba Ba6 1 0.01457100 0.10859600 0.67492500 1 Ba Ba7 1 0.48542900 0.10859600 0.17492500 1 Co Co8 1 0.00000000 0.50000000 0.50000000 1 Co Co9 1 0.00000000 0.00000000 0.00000000 1 Co Co10 1 0.50000000 0.00000000 0.50000000 1 Co Co11 1 0.50000000 0.50000000 0.00000000 1 C C12 1 0.74785600 0.25977900 0.41216200 1 C C13 1 0.74785600 0.75977900 0.08783800 1 C C14 1 0.24785600 0.24022100 0.41216200 1 C C15 1 0.25214400 0.74022100 0.58783800 1 C C16 1 0.75214400 0.75977900 0.58783800 1 C C17 1 0.24785600 0.74022100 0.08783800 1 C C18 1 0.25214400 0.24022100 0.91216200 1 C C19 1 0.75214400 0.25977900 0.91216200 1 O O20 1 0.80390300 0.68741600 0.17653600 1 O O21 1 0.17400100 0.80433700 0.99838900 1 O O22 1 0.26560800 0.09580200 0.41301300 1 O O23 1 0.67400100 0.19566300 0.50161100 1 O O24 1 0.73439200 0.40419800 0.91301300 1 O O25 1 0.23439200 0.09580200 0.91301300 1 O O26 1 0.23439200 0.59580200 0.58698700 1 O O27 1 0.76560800 0.90419800 0.08698700 1 O O28 1 0.80390300 0.18741600 0.32346400 1 O O29 1 0.32599900 0.30433700 0.00161100 1 O O30 1 0.73439200 0.90419800 0.58698700 1 O O31 1 0.19609700 0.81258400 0.67653600 1 O O32 1 0.82599900 0.69566300 0.49838900 1 O O33 1 0.19609700 0.31258400 0.82346400 1 O O34 1 0.82599900 0.19566300 0.00161100 1 O O35 1 0.69609700 0.68741600 0.67653600 1 O O36 1 0.26560800 0.59580200 0.08698700 1 O O37 1 0.30390300 0.81258400 0.17653600 1 O O38 1 0.17400100 0.30433700 0.50161100 1 O O39 1 0.67400100 0.69566300 0.99838900 1 O O40 1 0.32599900 0.80433700 0.49838900 1 O O41 1 0.30390300 0.31258400 0.32346400 1 O O42 1 0.69609700 0.18741600 0.82346400 1 O O43 1 0.76560800 0.40419800 0.41301300 1 F F44 1 0.09416500 0.59164500 0.34424800 1 F F45 1 0.59416500 0.90835500 0.34424800 1 F F46 1 0.09416500 0.09164500 0.15575200 1 F F47 1 0.90583500 0.90835500 0.84424800 1 F F48 1 0.40583500 0.09164500 0.65575200 1 F F49 1 0.90583500 0.40835500 0.65575200 1 F F50 1 0.40583500 0.59164500 0.84424800 1 F F51 1 0.59416500 0.40835500 0.15575200 1 " 552488,mp-552488,False,0.0,-2.3141288255859376,2002,"# generated using pymatgen data_LaCuSeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06951200 _cell_length_b 4.06951200 _cell_length_c 8.82454000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCuSeO _chemical_formula_sum 'La2 Cu2 Se2 O2' _cell_volume 146.14257085 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.85997900 1 La La1 1 0.50000000 0.00000000 0.14002100 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 Se Se4 1 0.00000000 0.50000000 0.33079400 1 Se Se5 1 0.50000000 0.00000000 0.66920600 1 O O6 1 0.50000000 0.50000000 0.00000000 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " 1204763,mp-1204763,False,1.7127881818749993,1.0146084485416669,2002,"# generated using pymatgen data_AgN2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40071400 _cell_length_b 6.40493700 _cell_length_c 11.25834929 _cell_angle_alpha 90.00000000 _cell_angle_beta 98.09238044 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgN2ClO4 _chemical_formula_sum 'Ag4 N8 Cl4 O16' _cell_volume 528.34425626 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.00000000 0.50000000 1 Ag Ag1 1 0.50000000 0.50000000 0.50000000 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 0.00000000 0.50000000 0.00000000 1 N N4 1 0.04496100 0.00000000 0.81668500 1 N N5 1 0.95503900 0.00000000 0.18331500 1 N N6 1 0.70721000 0.50000000 0.98936300 1 N N7 1 0.29279000 0.50000000 0.01063700 1 N N8 1 0.22735100 0.00000000 0.54546700 1 N N9 1 0.77264900 0.00000000 0.45453300 1 N N10 1 0.58063500 0.50000000 0.68687900 1 N N11 1 0.41936500 0.50000000 0.31312100 1 Cl Cl12 1 0.53604400 0.00000000 0.82374400 1 Cl Cl13 1 0.46395600 0.00000000 0.17625600 1 Cl Cl14 1 0.02893400 0.50000000 0.66970100 1 Cl Cl15 1 0.97106600 0.50000000 0.33029900 1 O O16 1 0.42794700 0.18713200 0.82712800 1 O O17 1 0.42794700 0.81286800 0.82712800 1 O O18 1 0.57205300 0.81286800 0.17287200 1 O O19 1 0.57205300 0.18713200 0.17287200 1 O O20 1 0.62820000 0.00000000 0.71339700 1 O O21 1 0.37180000 0.00000000 0.28660300 1 O O22 1 0.68373300 0.00000000 0.92828200 1 O O23 1 0.31626700 0.00000000 0.07171800 1 O O24 1 0.07569000 0.50000000 0.80383000 1 O O25 1 0.92431000 0.50000000 0.19617000 1 O O26 1 0.92460500 0.31293200 0.63260100 1 O O27 1 0.92460500 0.68706800 0.63260100 1 O O28 1 0.07539500 0.68706800 0.36739900 1 O O29 1 0.07539500 0.31293200 0.36739900 1 O O30 1 0.20250500 0.50000000 0.62285600 1 O O31 1 0.79749500 0.50000000 0.37714400 1 " 30089,mp-30089,False,0.08160768833333343,-1.3636347921551721,2002,"# generated using pymatgen data_CsH3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82996411 _cell_length_b 7.82996411 _cell_length_c 7.82996411 _cell_angle_alpha 147.45001382 _cell_angle_beta 147.45001382 _cell_angle_gamma 46.69792223 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsH3O2 _chemical_formula_sum 'Cs2 H6 O4' _cell_volume 138.45780248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.25000000 0.50000000 1 Cs Cs1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.37500000 0.62500000 0.25000000 1 H H3 1 0.37500000 0.62500000 0.75000000 1 H H4 1 0.87500000 0.62500000 0.25000000 1 H H5 1 0.37500000 0.12500000 0.75000000 1 H H6 1 0.25000000 0.75000000 0.50000000 1 H H7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.33558400 0.83558400 0.50000000 1 O O9 1 0.41441600 0.41441600 0.00000000 1 O O10 1 0.58558400 0.58558400 0.00000000 1 O O11 1 0.16441600 0.66441600 0.50000000 1 " 1193563,mp-1193563,False,0.2822482279999994,-1.002057308777777,2002,"# generated using pymatgen data_YI3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06836300 _cell_length_b 7.57096232 _cell_length_c 10.71018807 _cell_angle_alpha 94.43318359 _cell_angle_beta 105.52173956 _cell_angle_gamma 110.51524767 _symmetry_Int_Tables_number 1 _chemical_formula_structural YI3O11 _chemical_formula_sum 'Y2 I6 O22' _cell_volume 507.84150854 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.89758000 0.07691000 0.71088000 1 Y Y1 1 0.10242000 0.92309000 0.28912000 1 I I2 1 0.68349100 0.64242200 0.42612900 1 I I3 1 0.31650900 0.35757800 0.57387100 1 I I4 1 0.73390500 0.77130500 0.95580100 1 I I5 1 0.26609500 0.22869500 0.04419900 1 I I6 1 0.72184800 0.13911200 0.33823800 1 I I7 1 0.27815200 0.86088800 0.66176200 1 O O8 1 0.85779900 0.77758700 0.59303400 1 O O9 1 0.14220100 0.22241300 0.40696600 1 O O10 1 0.62426400 0.39937500 0.46467300 1 O O11 1 0.37573600 0.60062500 0.53532700 1 O O12 1 0.90212900 0.65334000 0.36123900 1 O O13 1 0.09787100 0.34666000 0.63876100 1 O O14 1 0.56273000 0.54160300 0.84845300 1 O O15 1 0.43727000 0.45839700 0.15154700 1 O O16 1 0.92967100 0.87612300 0.86984100 1 O O17 1 0.07032900 0.12387700 0.13015900 1 O O18 1 0.90440800 0.70404200 0.08967500 1 O O19 1 0.09559200 0.29595800 0.91032500 1 O O20 1 0.76417000 0.94174100 0.25284000 1 O O21 1 0.23583000 0.05825900 0.74716000 1 O O22 1 0.70706000 0.03552000 0.48596000 1 O O23 1 0.29294000 0.96448000 0.51404000 1 O O24 1 0.43251200 0.04632200 0.24894800 1 O O25 1 0.56748800 0.95367800 0.75105200 1 O O26 1 0.77742000 0.34017500 0.72373500 1 O O27 1 0.22258000 0.65982500 0.27626500 1 O O28 1 0.74447400 0.28175200 0.10954300 1 O O29 1 0.25552600 0.71824800 0.89045700 1 " 30091,mp-30091,False,0.0,-0.42295455522727177,2002,"# generated using pymatgen data_MgB9N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39770507 _cell_length_b 7.39770507 _cell_length_c 7.39770468 _cell_angle_alpha 43.60080015 _cell_angle_beta 43.60080015 _cell_angle_gamma 43.60080546 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgB9N _chemical_formula_sum 'Mg2 B18 N2' _cell_volume 174.73474234 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.69560600 0.69560600 0.69560600 1 Mg Mg1 1 0.30439400 0.30439400 0.30439400 1 B B2 1 0.17578300 0.85781100 0.85781100 1 B B3 1 0.85781100 0.17578300 0.85781100 1 B B4 1 0.85781100 0.85781100 0.17578300 1 B B5 1 0.82421700 0.14218900 0.14218900 1 B B6 1 0.33910100 0.33910100 0.86998600 1 B B7 1 0.33910100 0.86998600 0.33910100 1 B B8 1 0.86998600 0.33910100 0.33910100 1 B B9 1 0.66089900 0.66089900 0.13001400 1 B B10 1 0.66089900 0.13001400 0.66089900 1 B B11 1 0.13001400 0.66089900 0.66089900 1 B B12 1 0.32471800 0.32471800 0.64782200 1 B B13 1 0.32471800 0.64782200 0.32471800 1 B B14 1 0.64782200 0.32471800 0.32471800 1 B B15 1 0.67528200 0.67528200 0.35217800 1 B B16 1 0.67528200 0.35217800 0.67528200 1 B B17 1 0.35217800 0.67528200 0.67528200 1 B B18 1 0.14218900 0.14218900 0.82421700 1 B B19 1 0.14218900 0.82421700 0.14218900 1 N N20 1 0.80052300 0.80052300 0.80052300 1 N N21 1 0.19947700 0.19947700 0.19947700 1 " 3563,mp-3563,False,0.0,-3.271555790208333,2002,"# generated using pymatgen data_Ba5Nb4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88871990 _cell_length_b 5.88871990 _cell_length_c 12.00272300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999887 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Nb4O15 _chemical_formula_sum 'Ba5 Nb4 O15' _cell_volume 360.45596335 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.57092700 1 Ba Ba1 1 0.33333300 0.66666700 0.42907300 1 Ba Ba2 1 0.66666700 0.33333300 0.20825100 1 Ba Ba3 1 0.33333300 0.66666700 0.79174900 1 Ba Ba4 1 0.00000000 0.00000000 0.00000000 1 Nb Nb5 1 0.66666700 0.33333300 0.89509400 1 Nb Nb6 1 0.33333300 0.66666700 0.10490600 1 Nb Nb7 1 0.00000000 0.00000000 0.31661100 1 Nb Nb8 1 0.00000000 0.00000000 0.68338900 1 O O9 1 0.83623100 0.16376900 0.38727500 1 O O10 1 0.83623100 0.67246200 0.38727500 1 O O11 1 0.32753800 0.16376900 0.38727500 1 O O12 1 0.67246200 0.83623100 0.61272500 1 O O13 1 0.16376900 0.32753800 0.61272500 1 O O14 1 0.16376900 0.83623100 0.61272500 1 O O15 1 0.83068000 0.16932000 0.80823300 1 O O16 1 0.83068000 0.66136000 0.80823300 1 O O17 1 0.33864000 0.16932000 0.80823300 1 O O18 1 0.50000000 0.00000000 0.00000000 1 O O19 1 0.00000000 0.50000000 0.00000000 1 O O20 1 0.50000000 0.50000000 0.00000000 1 O O21 1 0.16932000 0.83068000 0.19176700 1 O O22 1 0.16932000 0.33864000 0.19176700 1 O O23 1 0.66136000 0.83068000 0.19176700 1 " 16644,mp-16644,False,0.0,-0.8805525283333324,2002,"# generated using pymatgen data_PrMgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62096450 _cell_length_b 7.62096450 _cell_length_c 4.16062700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000432 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMgPt _chemical_formula_sum 'Pr3 Mg3 Pt3' _cell_volume 209.27110755 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.41190400 0.41190400 0.00000000 1 Pr Pr1 1 0.58809600 0.00000000 0.00000000 1 Pr Pr2 1 0.00000000 0.58809600 0.00000000 1 Mg Mg3 1 0.00000000 0.23963400 0.50000000 1 Mg Mg4 1 0.76036600 0.76036600 0.50000000 1 Mg Mg5 1 0.23963400 0.00000000 0.50000000 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.66666700 0.33333300 0.50000000 1 Pt Pt8 1 0.33333300 0.66666700 0.50000000 1 " 567692,mp-567692,False,0.0040555821428567285,-0.5091696904761898,2002,"# generated using pymatgen data_Y3Ni4B4C3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.92810366 _cell_length_b 12.92810366 _cell_length_c 12.92810366 _cell_angle_alpha 164.07660934 _cell_angle_beta 164.07660934 _cell_angle_gamma 22.59275935 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y3Ni4B4C3 _chemical_formula_sum 'Y3 Ni4 B4 C3' _cell_volume 162.60618921 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.70071600 0.70071600 0.00000000 1 Y Y1 1 0.29928400 0.29928400 0.00000000 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Ni Ni3 1 0.39928100 0.89928100 0.50000000 1 Ni Ni4 1 0.60071900 0.10071900 0.50000000 1 Ni Ni5 1 0.10071900 0.60071900 0.50000000 1 Ni Ni6 1 0.89928100 0.39928100 0.50000000 1 B B7 1 0.85564100 0.85564100 0.00000000 1 B B8 1 0.55907500 0.55907500 0.00000000 1 B B9 1 0.14435900 0.14435900 0.00000000 1 B B10 1 0.44092500 0.44092500 0.00000000 1 C C11 1 0.79655400 0.79655400 0.00000000 1 C C12 1 0.20344600 0.20344600 0.00000000 1 C C13 1 0.50000000 0.50000000 0.00000000 1 " 6163,mp-6163,False,0.0,-3.062111911991379,2002,"# generated using pymatgen data_Cs2NaGaF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.91302003 _cell_length_b 10.91302003 _cell_length_c 10.91302006 _cell_angle_alpha 33.80219797 _cell_angle_beta 33.80219797 _cell_angle_gamma 33.80219640 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaGaF6 _chemical_formula_sum 'Cs4 Na2 Ga2 F12' _cell_volume 358.43821287 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.71847500 0.71847500 0.71847500 1 Cs Cs1 1 0.28152500 0.28152500 0.28152500 1 Cs Cs2 1 0.87198100 0.87198100 0.87198100 1 Cs Cs3 1 0.12801900 0.12801900 0.12801900 1 Na Na4 1 0.40301500 0.40301500 0.40301500 1 Na Na5 1 0.59698500 0.59698500 0.59698500 1 Ga Ga6 1 0.00000000 0.00000000 0.00000000 1 Ga Ga7 1 0.50000000 0.50000000 0.50000000 1 F F8 1 0.18146000 0.18146000 0.74487900 1 F F9 1 0.74487900 0.18146000 0.18146000 1 F F10 1 0.18146000 0.74487900 0.18146000 1 F F11 1 0.81854000 0.25512100 0.81854000 1 F F12 1 0.81854000 0.81854000 0.25512100 1 F F13 1 0.25512100 0.81854000 0.81854000 1 F F14 1 0.39661100 0.39661100 0.81986400 1 F F15 1 0.81986400 0.39661100 0.39661100 1 F F16 1 0.18013600 0.60338900 0.60338900 1 F F17 1 0.60338900 0.60338900 0.18013600 1 F F18 1 0.60338900 0.18013600 0.60338900 1 F F19 1 0.39661100 0.81986400 0.39661100 1 " 555650,mp-555650,False,0.0,-2.4338296055989574,2002,"# generated using pymatgen data_NdSeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42704500 _cell_length_b 11.29983900 _cell_length_c 13.66578000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdSeClO3 _chemical_formula_sum 'Nd8 Se8 Cl8 O24' _cell_volume 838.05033359 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.25000000 0.42793200 0.85543500 1 Nd Nd1 1 0.75000000 0.92914600 0.10014500 1 Nd Nd2 1 0.25000000 0.07085400 0.89985500 1 Nd Nd3 1 0.25000000 0.92793200 0.64456500 1 Nd Nd4 1 0.25000000 0.57085400 0.60014500 1 Nd Nd5 1 0.75000000 0.42914600 0.39985500 1 Nd Nd6 1 0.75000000 0.07206800 0.35543500 1 Nd Nd7 1 0.75000000 0.57206800 0.14456500 1 Se Se8 1 0.75000000 0.24071300 0.97023600 1 Se Se9 1 0.25000000 0.25928700 0.47023600 1 Se Se10 1 0.75000000 0.74071300 0.52976400 1 Se Se11 1 0.25000000 0.15204800 0.18371500 1 Se Se12 1 0.75000000 0.84795200 0.81628500 1 Se Se13 1 0.25000000 0.75928700 0.02976400 1 Se Se14 1 0.75000000 0.34795200 0.68371500 1 Se Se15 1 0.25000000 0.65204800 0.31628500 1 Cl Cl16 1 0.25000000 0.16672300 0.70035800 1 Cl Cl17 1 0.75000000 0.33327700 0.20035800 1 Cl Cl18 1 0.75000000 0.83327700 0.29964200 1 Cl Cl19 1 0.25000000 0.48222500 0.06776800 1 Cl Cl20 1 0.75000000 0.01777500 0.56776800 1 Cl Cl21 1 0.25000000 0.98222500 0.43223200 1 Cl Cl22 1 0.75000000 0.51777500 0.93223200 1 Cl Cl23 1 0.25000000 0.66672300 0.79964200 1 O O24 1 0.25000000 0.65752300 0.44015100 1 O O25 1 0.75000000 0.58562100 0.52614500 1 O O26 1 0.49867000 0.05660100 0.20796000 1 O O27 1 0.25000000 0.15752300 0.05984900 1 O O28 1 0.00133000 0.05660100 0.20796000 1 O O29 1 0.25000000 0.41437900 0.47385500 1 O O30 1 0.75000000 0.08562100 0.97385500 1 O O31 1 0.49625800 0.74336900 0.11008300 1 O O32 1 0.50374200 0.25663100 0.88991700 1 O O33 1 0.50133000 0.44339900 0.70796000 1 O O34 1 0.99867000 0.44339900 0.70796000 1 O O35 1 0.99625800 0.25663100 0.88991700 1 O O36 1 0.75000000 0.84247700 0.94015100 1 O O37 1 0.25000000 0.91437900 0.02614500 1 O O38 1 0.99625800 0.75663100 0.61008300 1 O O39 1 0.50374200 0.75663100 0.61008300 1 O O40 1 0.00133000 0.55660100 0.29204000 1 O O41 1 0.50133000 0.94339900 0.79204000 1 O O42 1 0.00374200 0.24336900 0.38991700 1 O O43 1 0.49867000 0.55660100 0.29204000 1 O O44 1 0.75000000 0.34247700 0.55984900 1 O O45 1 0.49625800 0.24336900 0.38991700 1 O O46 1 0.99867000 0.94339900 0.79204000 1 O O47 1 0.00374200 0.74336900 0.11008300 1 " 570355,mp-570355,False,0.0,-1.1075660930000002,2002,"# generated using pymatgen data_PbCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14005255 _cell_length_b 7.14005255 _cell_length_c 11.47250470 _cell_angle_alpha 66.09565774 _cell_angle_beta 66.09565774 _cell_angle_gamma 48.27721362 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbCl4 _chemical_formula_sum 'Pb2 Cl8' _cell_volume 391.13722779 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.26116200 0.73883800 0.25000000 1 Pb Pb1 1 0.73883800 0.26116200 0.75000000 1 Cl Cl2 1 0.90014400 0.85615300 0.19177300 1 Cl Cl3 1 0.09985600 0.14384700 0.80822700 1 Cl Cl4 1 0.38306700 0.37297900 0.93315900 1 Cl Cl5 1 0.62702100 0.61693300 0.56684100 1 Cl Cl6 1 0.14384700 0.09985600 0.30822700 1 Cl Cl7 1 0.85615300 0.90014400 0.69177300 1 Cl Cl8 1 0.61693300 0.62702100 0.06684100 1 Cl Cl9 1 0.37297900 0.38306700 0.43315900 1 " 703682,mp-703682,False,0.0,-2.6240794866702597,2002,"# generated using pymatgen data_GdMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.80304400 _cell_length_b 7.44479200 _cell_length_c 8.63177200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMn2O5 _chemical_formula_sum 'Gd4 Mn8 O20' _cell_volume 372.91374612 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.86023700 0.82852900 1 Gd Gd1 1 0.00000000 0.13976300 0.17147100 1 Gd Gd2 1 0.00000000 0.36023700 0.67147100 1 Gd Gd3 1 0.00000000 0.63976300 0.32852900 1 Mn Mn4 1 0.74503900 0.00000000 0.50000000 1 Mn Mn5 1 0.50000000 0.58949800 0.65016400 1 Mn Mn6 1 0.50000000 0.41050200 0.34983600 1 Mn Mn7 1 0.50000000 0.91050200 0.15016400 1 Mn Mn8 1 0.50000000 0.08949800 0.84983600 1 Mn Mn9 1 0.25496100 0.50000000 0.00000000 1 Mn Mn10 1 0.74503900 0.50000000 0.00000000 1 Mn Mn11 1 0.25496100 0.00000000 0.50000000 1 O O12 1 0.00000000 0.33841900 0.94514000 1 O O13 1 0.72793800 0.00000000 0.00000000 1 O O14 1 0.27206200 0.00000000 0.00000000 1 O O15 1 0.50000000 0.15200600 0.43485900 1 O O16 1 0.00000000 0.16158100 0.44514000 1 O O17 1 0.72793800 0.50000000 0.50000000 1 O O18 1 0.00000000 0.83841900 0.55486000 1 O O19 1 0.75708100 0.60282500 0.79301600 1 O O20 1 0.24291900 0.10282500 0.70698400 1 O O21 1 0.50000000 0.65200600 0.06514100 1 O O22 1 0.50000000 0.34799400 0.93485900 1 O O23 1 0.00000000 0.66158100 0.05486000 1 O O24 1 0.75708100 0.89717500 0.29301600 1 O O25 1 0.75708100 0.39717500 0.20698400 1 O O26 1 0.75708100 0.10282500 0.70698400 1 O O27 1 0.24291900 0.60282500 0.79301600 1 O O28 1 0.27206200 0.50000000 0.50000000 1 O O29 1 0.24291900 0.89717500 0.29301600 1 O O30 1 0.24291900 0.39717500 0.20698400 1 O O31 1 0.50000000 0.84799400 0.56514100 1 " 1203315,mp-1203315,False,0.067503983119658,-1.917116297371795,2002,"# generated using pymatgen data_AsPHBr3OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85837900 _cell_length_b 9.09665300 _cell_length_c 13.38991600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsPHBr3OF6 _chemical_formula_sum 'As4 P4 H4 Br12 O4 F24' _cell_volume 1078.98085388 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.68630000 0.75000000 0.56152200 1 As As1 1 0.81370000 0.75000000 0.06152200 1 As As2 1 0.31370000 0.25000000 0.43847800 1 As As3 1 0.18630000 0.25000000 0.93847800 1 P P4 1 0.27689700 0.75000000 0.27887200 1 P P5 1 0.22310300 0.75000000 0.77887200 1 P P6 1 0.72310300 0.25000000 0.72112800 1 P P7 1 0.77689700 0.25000000 0.22112800 1 H H8 1 0.45427000 0.75000000 0.40113600 1 H H9 1 0.04573000 0.75000000 0.90113600 1 H H10 1 0.54573000 0.25000000 0.59886400 1 H H11 1 0.95427000 0.25000000 0.09886400 1 Br Br12 1 0.10326700 0.75000000 0.39091200 1 Br Br13 1 0.39673300 0.75000000 0.89091200 1 Br Br14 1 0.89673300 0.25000000 0.60908800 1 Br Br15 1 0.60326700 0.25000000 0.10908800 1 Br Br16 1 0.25350700 0.94182500 0.18653500 1 Br Br17 1 0.24649300 0.55817500 0.68653500 1 Br Br18 1 0.74649300 0.44182500 0.81346500 1 Br Br19 1 0.75350700 0.05817500 0.31346500 1 Br Br20 1 0.74649300 0.05817500 0.81346500 1 Br Br21 1 0.75350700 0.44182500 0.31346500 1 Br Br22 1 0.25350700 0.55817500 0.18653500 1 Br Br23 1 0.24649300 0.94182500 0.68653500 1 O O24 1 0.43656000 0.75000000 0.32594300 1 O O25 1 0.06344000 0.75000000 0.82594300 1 O O26 1 0.56344000 0.25000000 0.67405700 1 O O27 1 0.93656000 0.25000000 0.17405700 1 F F28 1 0.49164000 0.75000000 0.51414700 1 F F29 1 0.00836000 0.75000000 0.01414700 1 F F30 1 0.50836000 0.25000000 0.48585300 1 F F31 1 0.99164000 0.25000000 0.98585300 1 F F32 1 0.61589300 0.75000000 0.68433500 1 F F33 1 0.88410700 0.75000000 0.18433500 1 F F34 1 0.38410700 0.25000000 0.31566500 1 F F35 1 0.11589300 0.25000000 0.81566500 1 F F36 1 0.74724000 0.75000000 0.43452000 1 F F37 1 0.75276000 0.75000000 0.93452000 1 F F38 1 0.25276000 0.25000000 0.56548000 1 F F39 1 0.24724000 0.25000000 0.06548000 1 F F40 1 0.87548900 0.75000000 0.60250200 1 F F41 1 0.62451100 0.75000000 0.10250200 1 F F42 1 0.12451100 0.25000000 0.39749800 1 F F43 1 0.37548900 0.25000000 0.89749800 1 F F44 1 0.68194500 0.55577100 0.55924400 1 F F45 1 0.81805500 0.94422900 0.05924400 1 F F46 1 0.31805500 0.05577100 0.44075600 1 F F47 1 0.18194500 0.44422900 0.94075600 1 F F48 1 0.31805500 0.44422900 0.44075600 1 F F49 1 0.18194500 0.05577100 0.94075600 1 F F50 1 0.68194500 0.94422900 0.55924400 1 F F51 1 0.81805500 0.55577100 0.05924400 1 " 698046,mp-698046,False,0.0,-2.7037601736206898,2002,"# generated using pymatgen data_Na3VSi4(HO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60474200 _cell_length_b 8.78852759 _cell_length_c 9.22433509 _cell_angle_alpha 117.53566225 _cell_angle_beta 96.09645559 _cell_angle_gamma 88.45389058 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3VSi4(HO6)2 _chemical_formula_sum 'Na6 V2 Si8 H4 O24' _cell_volume 543.40545558 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.14726200 0.73665400 0.87072700 1 Na Na1 1 0.85273800 0.26334600 0.12927300 1 Na Na2 1 0.34222400 0.85357500 0.57580300 1 Na Na3 1 0.65777600 0.14642500 0.42419700 1 Na Na4 1 0.36156100 0.39657300 0.17535800 1 Na Na5 1 0.63843900 0.60342700 0.82464200 1 V V6 1 0.00000000 0.50000000 0.00000000 1 V V7 1 0.50000000 0.00000000 0.00000000 1 Si Si8 1 0.22407000 0.29026800 0.68153400 1 Si Si9 1 0.77593000 0.70973200 0.31846600 1 Si Si10 1 0.11421100 0.09051500 0.84298000 1 Si Si11 1 0.88578900 0.90948500 0.15702000 1 Si Si12 1 0.39782000 0.74545700 0.16714100 1 Si Si13 1 0.60218000 0.25454300 0.83285900 1 Si Si14 1 0.26491400 0.09175700 0.30744800 1 Si Si15 1 0.73508600 0.90824300 0.69255200 1 H H16 1 0.09417800 0.56964500 0.36219700 1 H H17 1 0.90582200 0.43035500 0.63780300 1 H H18 1 0.19583800 0.48374900 0.46534900 1 H H19 1 0.80416200 0.51625100 0.53465100 1 O O20 1 0.22993100 0.25045400 0.48891800 1 O O21 1 0.77006900 0.74954600 0.51108200 1 O O22 1 0.09449600 0.27831700 0.99555600 1 O O23 1 0.90550400 0.72168300 0.00444400 1 O O24 1 0.39625100 0.16135900 0.22532900 1 O O25 1 0.60374900 0.83864100 0.77467100 1 O O26 1 0.44133000 0.78626500 0.01993600 1 O O27 1 0.55867000 0.21373500 0.98006400 1 O O28 1 0.09219800 0.44573100 0.76794200 1 O O29 1 0.90780200 0.55426900 0.23205800 1 O O30 1 0.43123200 0.33741500 0.76691600 1 O O31 1 0.56876800 0.66258500 0.23308400 1 O O32 1 0.26588100 0.96752600 0.86312800 1 O O33 1 0.73411900 0.03247400 0.13687200 1 O O34 1 0.92811000 0.97674000 0.79878900 1 O O35 1 0.07189000 0.02326000 0.20121100 1 O O36 1 0.15820100 0.11024200 0.67773600 1 O O37 1 0.84179900 0.88975800 0.32226400 1 O O38 1 0.36056100 0.93165200 0.33491200 1 O O39 1 0.63943900 0.06834800 0.66508800 1 O O40 1 0.23275200 0.61496900 0.11828700 1 O O41 1 0.76724800 0.38503100 0.88171300 1 O O42 1 0.20642100 0.57477000 0.43348900 1 O O43 1 0.79357900 0.42523000 0.56651100 1 " 42,mp-42,False,0.006999642333331835,0.0069996423333331375,2002,"# generated using pymatgen data_Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24759500 _cell_length_b 10.24759500 _cell_length_c 5.34679500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta _chemical_formula_sum Ta30 _cell_volume 561.48407025 _cell_formula_units_Z 30 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.50000000 0.00000000 0.24276600 1 Ta Ta1 1 0.00000000 0.50000000 0.75723400 1 Ta Ta2 1 0.76132800 0.93262100 0.24333400 1 Ta Ta3 1 0.06737900 0.76132800 0.75666600 1 Ta Ta4 1 0.93262100 0.23867200 0.75666600 1 Ta Ta5 1 0.23867200 0.06737900 0.24333400 1 Ta Ta6 1 0.26132800 0.56737900 0.75666600 1 Ta Ta7 1 0.73867200 0.43262100 0.75666600 1 Ta Ta8 1 0.43262100 0.26132800 0.24333400 1 Ta Ta9 1 0.56737900 0.73867200 0.24333400 1 Ta Ta10 1 0.03477900 0.87111700 0.25710400 1 Ta Ta11 1 0.12888300 0.03477900 0.74289600 1 Ta Ta12 1 0.87111700 0.96522100 0.74289600 1 Ta Ta13 1 0.96522100 0.12888300 0.25710400 1 Ta Ta14 1 0.53477900 0.62888300 0.74289600 1 Ta Ta15 1 0.46522100 0.37111700 0.74289600 1 Ta Ta16 1 0.37111700 0.53477900 0.25710400 1 Ta Ta17 1 0.62888300 0.46522100 0.25710400 1 Ta Ta18 1 0.60481700 0.89518300 0.74051400 1 Ta Ta19 1 0.10481700 0.60481700 0.25948600 1 Ta Ta20 1 0.89518300 0.39518300 0.25948600 1 Ta Ta21 1 0.39518300 0.10481700 0.74051400 1 Ta Ta22 1 0.81898800 0.68101200 0.00236200 1 Ta Ta23 1 0.31898800 0.81898800 0.99763800 1 Ta Ta24 1 0.68101200 0.18101200 0.99763800 1 Ta Ta25 1 0.18101200 0.31898800 0.00236200 1 Ta Ta26 1 0.31871700 0.81871700 0.49927900 1 Ta Ta27 1 0.18128300 0.31871700 0.50072100 1 Ta Ta28 1 0.81871700 0.68128300 0.50072100 1 Ta Ta29 1 0.68128300 0.18128300 0.49927900 1 " 704504,mp-704504,False,0.006272847187499764,-2.3601711119827593,2002,"# generated using pymatgen data_YbMn2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84617800 _cell_length_b 7.06021300 _cell_length_c 8.46225900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbMn2O5 _chemical_formula_sum 'Yb4 Mn8 O20' _cell_volume 349.28195663 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.37276500 0.67005100 1 Yb Yb1 1 0.00000000 0.62723500 0.32994900 1 Yb Yb2 1 0.00000000 0.12723500 0.17005100 1 Yb Yb3 1 0.00000000 0.87276500 0.82994900 1 Mn Mn4 1 0.75429100 0.00000000 0.50000000 1 Mn Mn5 1 0.75429100 0.50000000 0.00000000 1 Mn Mn6 1 0.50000000 0.59109300 0.65267300 1 Mn Mn7 1 0.24570900 0.00000000 0.50000000 1 Mn Mn8 1 0.50000000 0.90890700 0.15267300 1 Mn Mn9 1 0.24570900 0.50000000 0.00000000 1 Mn Mn10 1 0.50000000 0.09109300 0.84732700 1 Mn Mn11 1 0.50000000 0.40890700 0.34732700 1 O O12 1 0.24753000 0.38894000 0.20637100 1 O O13 1 0.28738200 0.50000000 0.50000000 1 O O14 1 0.50000000 0.65336600 0.08726500 1 O O15 1 0.00000000 0.16503000 0.44457500 1 O O16 1 0.00000000 0.33497000 0.94457500 1 O O17 1 0.75247000 0.38894000 0.20637100 1 O O18 1 0.71261800 0.00000000 0.00000000 1 O O19 1 0.24753000 0.61106000 0.79362900 1 O O20 1 0.00000000 0.83497000 0.55542500 1 O O21 1 0.71261800 0.50000000 0.50000000 1 O O22 1 0.75247000 0.61106000 0.79362900 1 O O23 1 0.28738200 0.00000000 0.00000000 1 O O24 1 0.75247000 0.88894000 0.29362900 1 O O25 1 0.24753000 0.88894000 0.29362900 1 O O26 1 0.50000000 0.34663400 0.91273500 1 O O27 1 0.75247000 0.11106000 0.70637100 1 O O28 1 0.00000000 0.66503000 0.05542500 1 O O29 1 0.24753000 0.11106000 0.70637100 1 O O30 1 0.50000000 0.84663400 0.58726500 1 O O31 1 0.50000000 0.15336600 0.41273500 1 " 570425,mp-570425,False,0.010404445416666963,-0.33063654458333325,2002,"# generated using pymatgen data_YbGa5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.40896066 _cell_length_b 13.40896066 _cell_length_c 13.40896066 _cell_angle_alpha 161.45682520 _cell_angle_beta 161.45682520 _cell_angle_gamma 26.34107474 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbGa5 _chemical_formula_sum 'Yb2 Ga10' _cell_volume 243.74609782 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.14995300 0.14995300 0.00000000 1 Yb Yb1 1 0.85004700 0.85004700 0.00000000 1 Ga Ga2 1 0.39912800 0.39912800 0.00000000 1 Ga Ga3 1 0.95243300 0.45243300 0.50000000 1 Ga Ga4 1 0.04756700 0.54756700 0.50000000 1 Ga Ga5 1 0.45243300 0.95243300 0.50000000 1 Ga Ga6 1 0.60087200 0.60087200 0.00000000 1 Ga Ga7 1 0.30534700 0.30534700 0.00000000 1 Ga Ga8 1 0.69465300 0.69465300 0.00000000 1 Ga Ga9 1 0.75000000 0.25000000 0.50000000 1 Ga Ga10 1 0.54756700 0.04756700 0.50000000 1 Ga Ga11 1 0.25000000 0.75000000 0.50000000 1 " 542654,mp-542654,False,0.0,-0.9978223977546294,2002,"# generated using pymatgen data_RbIn3S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84557500 _cell_length_b 12.57983500 _cell_length_c 15.60404651 _cell_angle_alpha 67.60220368 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbIn3S5 _chemical_formula_sum 'Rb3 In9 S15' _cell_volume 697.92521800 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.50000000 0.00000000 1 Rb Rb1 1 0.50000000 0.13546600 0.57354800 1 Rb Rb2 1 0.50000000 0.86453400 0.42645200 1 In In3 1 0.50000000 0.17358500 0.83541100 1 In In4 1 0.50000000 0.82641500 0.16458900 1 In In5 1 0.50000000 0.50000000 0.50000000 1 In In6 1 0.00000000 0.47770400 0.71356000 1 In In7 1 0.00000000 0.52229600 0.28644000 1 In In8 1 0.50000000 0.77217400 0.73009800 1 In In9 1 0.50000000 0.22782600 0.26990200 1 In In10 1 0.00000000 0.88282200 0.93018100 1 In In11 1 0.00000000 0.11717800 0.06981900 1 S S12 1 0.00000000 0.26777000 0.89810100 1 S S13 1 0.00000000 0.73223000 0.10189900 1 S S14 1 0.50000000 0.55559900 0.78888600 1 S S15 1 0.50000000 0.44440100 0.21111400 1 S S16 1 0.00000000 0.06620800 0.78294900 1 S S17 1 0.00000000 0.93379200 0.21705100 1 S S18 1 0.00000000 0.61582000 0.54260000 1 S S19 1 0.00000000 0.38418000 0.45740000 1 S S20 1 0.50000000 0.76739400 0.89340100 1 S S21 1 0.50000000 0.23260600 0.10659900 1 S S22 1 0.00000000 0.87005400 0.63098600 1 S S23 1 0.00000000 0.12994600 0.36901400 1 S S24 1 0.50000000 0.35552000 0.67936300 1 S S25 1 0.50000000 0.64448000 0.32063700 1 S S26 1 0.50000000 0.00000000 0.00000000 1 " 567419,mp-567419,False,0.0,-1.6317601480833333,2002,"# generated using pymatgen data_SrLa6OsI12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.19542558 _cell_length_b 10.19542558 _cell_length_c 10.19542534 _cell_angle_alpha 106.55433431 _cell_angle_beta 106.55433431 _cell_angle_gamma 106.55433169 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLa6OsI12 _chemical_formula_sum 'Sr1 La6 Os1 I12' _cell_volume 893.10839182 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.50000000 1 La La1 1 0.30311800 0.09804300 0.02428200 1 La La2 1 0.97571800 0.69688200 0.90195700 1 La La3 1 0.69688200 0.90195700 0.97571800 1 La La4 1 0.90195700 0.97571800 0.69688200 1 La La5 1 0.09804300 0.02428200 0.30311800 1 La La6 1 0.02428200 0.30311800 0.09804300 1 Os Os7 1 0.00000000 0.00000000 0.00000000 1 I I8 1 0.85150800 0.62267300 0.54266600 1 I I9 1 0.92545900 0.31952600 0.77292700 1 I I10 1 0.31952600 0.77292700 0.92545900 1 I I11 1 0.77292700 0.92545900 0.31952600 1 I I12 1 0.37732700 0.45733400 0.14849200 1 I I13 1 0.54266600 0.85150800 0.62267300 1 I I14 1 0.22707300 0.07454100 0.68047400 1 I I15 1 0.68047400 0.22707300 0.07454100 1 I I16 1 0.07454100 0.68047400 0.22707300 1 I I17 1 0.45733400 0.14849200 0.37732700 1 I I18 1 0.14849200 0.37732700 0.45733400 1 I I19 1 0.62267300 0.54266600 0.85150800 1 " 556259,mp-556259,False,0.0,-2.484605214333335,2002,"# generated using pymatgen data_Ba3EuRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00928298 _cell_length_b 6.00928298 _cell_length_c 14.72075800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001077 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3EuRu2O9 _chemical_formula_sum 'Ba6 Eu2 Ru4 O18' _cell_volume 460.36899689 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.40190500 1 Ba Ba1 1 0.33333300 0.66666700 0.90190500 1 Ba Ba2 1 0.66666700 0.33333300 0.09809500 1 Ba Ba3 1 0.00000000 0.00000000 0.25000000 1 Ba Ba4 1 0.33333300 0.66666700 0.59809500 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Eu Eu6 1 0.00000000 0.00000000 0.50000000 1 Eu Eu7 1 0.00000000 0.00000000 0.00000000 1 Ru Ru8 1 0.33333300 0.66666700 0.16529700 1 Ru Ru9 1 0.33333300 0.66666700 0.33470300 1 Ru Ru10 1 0.66666700 0.33333300 0.66529700 1 Ru Ru11 1 0.66666700 0.33333300 0.83470300 1 O O12 1 0.35784300 0.17892100 0.59137700 1 O O13 1 0.82107900 0.64215700 0.90862300 1 O O14 1 0.82107900 0.17892100 0.90862300 1 O O15 1 0.98257700 0.49128900 0.75000000 1 O O16 1 0.17892100 0.82107900 0.09137700 1 O O17 1 0.50871100 0.01742300 0.75000000 1 O O18 1 0.17892100 0.35784300 0.40862300 1 O O19 1 0.49128900 0.98257700 0.25000000 1 O O20 1 0.35784300 0.17892100 0.90862300 1 O O21 1 0.01742300 0.50871100 0.25000000 1 O O22 1 0.49128900 0.50871100 0.25000000 1 O O23 1 0.64215700 0.82107900 0.40862300 1 O O24 1 0.64215700 0.82107900 0.09137700 1 O O25 1 0.50871100 0.49128900 0.75000000 1 O O26 1 0.17892100 0.35784300 0.09137700 1 O O27 1 0.82107900 0.17892100 0.59137700 1 O O28 1 0.82107900 0.64215700 0.59137700 1 O O29 1 0.17892100 0.82107900 0.40862300 1 " 555217,mp-555217,False,0.0,-2.4852513013437494,2002,"# generated using pymatgen data_Dy3Se4O12F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.46302573 _cell_length_b 10.46302573 _cell_length_c 6.88621000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999827 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3Se4O12F _chemical_formula_sum 'Dy6 Se8 O24 F2' _cell_volume 652.86815914 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.46217900 0.92435800 0.31736500 1 Dy Dy1 1 0.07564200 0.53782100 0.31736500 1 Dy Dy2 1 0.53782100 0.46217900 0.81736500 1 Dy Dy3 1 0.46217900 0.53782100 0.31736500 1 Dy Dy4 1 0.53782100 0.07564200 0.81736500 1 Dy Dy5 1 0.92435800 0.46217900 0.81736500 1 Se Se6 1 0.69004200 0.84502100 0.08430900 1 Se Se7 1 0.15497900 0.84502100 0.08430900 1 Se Se8 1 0.84502100 0.69004200 0.58430900 1 Se Se9 1 0.84502100 0.15497900 0.58430900 1 Se Se10 1 0.33333300 0.66666700 0.75134600 1 Se Se11 1 0.30995800 0.15497900 0.58430900 1 Se Se12 1 0.66666700 0.33333300 0.25134600 1 Se Se13 1 0.15497900 0.30995800 0.08430900 1 O O14 1 0.41686400 0.08057200 0.51436300 1 O O15 1 0.18224900 0.36449900 0.32395000 1 O O16 1 0.81775100 0.18224900 0.82395000 1 O O17 1 0.66370700 0.08057200 0.51436300 1 O O18 1 0.58313600 0.91942800 0.01436300 1 O O19 1 0.66370700 0.58313600 0.51436300 1 O O20 1 0.81775100 0.63550100 0.82395000 1 O O21 1 0.08057200 0.41686400 0.01436300 1 O O22 1 0.41919800 0.58080200 0.63865000 1 O O23 1 0.41686400 0.33629300 0.51436300 1 O O24 1 0.58080200 0.16160400 0.13865000 1 O O25 1 0.41919800 0.83839600 0.63865000 1 O O26 1 0.33629300 0.41686400 0.01436300 1 O O27 1 0.58080200 0.41919800 0.13865000 1 O O28 1 0.83839600 0.41919800 0.13865000 1 O O29 1 0.58313600 0.66370700 0.01436300 1 O O30 1 0.63550100 0.81775100 0.32395000 1 O O31 1 0.91942800 0.58313600 0.51436300 1 O O32 1 0.18224900 0.81775100 0.32395000 1 O O33 1 0.33629300 0.91942800 0.01436300 1 O O34 1 0.91942800 0.33629300 0.51436300 1 O O35 1 0.36449900 0.18224900 0.82395000 1 O O36 1 0.08057200 0.66370700 0.01436300 1 O O37 1 0.16160400 0.58080200 0.63865000 1 F F38 1 0.66666700 0.33333300 0.77194200 1 F F39 1 0.33333300 0.66666700 0.27194200 1 " 680525,mp-680525,False,0.0,-1.0155491140277784,2002,"# generated using pymatgen data_La7P12Pd17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.55279613 _cell_length_b 12.55279613 _cell_length_c 13.77475463 _cell_angle_alpha 68.03725489 _cell_angle_beta 68.03725489 _cell_angle_gamma 18.90657977 _symmetry_Int_Tables_number 1 _chemical_formula_structural La7P12Pd17 _chemical_formula_sum 'La7 P12 Pd17' _cell_volume 650.79373226 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 La La1 1 0.36507800 0.36507800 0.00038600 1 La La2 1 0.63492200 0.63492200 0.99961400 1 La La3 1 0.23348900 0.23348900 0.31367800 1 La La4 1 0.76651100 0.76651100 0.68632200 1 La La5 1 0.41749000 0.41749000 0.26248800 1 La La6 1 0.58251000 0.58251000 0.73751200 1 P P7 1 0.06017600 0.06017600 0.92623500 1 P P8 1 0.93982400 0.93982400 0.07376500 1 P P9 1 0.88718900 0.88718900 0.82739600 1 P P10 1 0.11281100 0.11281100 0.17260400 1 P P11 1 0.18796600 0.18796600 0.61895600 1 P P12 1 0.81203400 0.81203400 0.38104400 1 P P13 1 0.36447100 0.36447100 0.57938500 1 P P14 1 0.63552900 0.63552900 0.42061500 1 P P15 1 0.01073200 0.01073200 0.67233100 1 P P16 1 0.98926800 0.98926800 0.32766900 1 P P17 1 0.23358200 0.23358200 0.88200000 1 P P18 1 0.76641800 0.76641800 0.11800000 1 Pd Pd19 1 0.83882500 0.83882500 0.19307400 1 Pd Pd20 1 0.16117500 0.16117500 0.80692600 1 Pd Pd21 1 0.02594100 0.02594100 0.12526200 1 Pd Pd22 1 0.97405900 0.97405900 0.87473800 1 Pd Pd23 1 0.89043300 0.89043300 0.45824300 1 Pd Pd24 1 0.10956700 0.10956700 0.54175700 1 Pd Pd25 1 0.50000000 0.50000000 0.00000000 1 Pd Pd26 1 0.54775800 0.54775800 0.25422000 1 Pd Pd27 1 0.45224200 0.45224200 0.74578000 1 Pd Pd28 1 0.29693300 0.29693300 0.48671000 1 Pd Pd29 1 0.70306700 0.70306700 0.51329000 1 Pd Pd30 1 0.66560900 0.66560900 0.22213400 1 Pd Pd31 1 0.33439100 0.33439100 0.77786600 1 Pd Pd32 1 0.90627800 0.90627800 0.64518000 1 Pd Pd33 1 0.09372200 0.09372200 0.35482000 1 Pd Pd34 1 0.21820800 0.21820800 0.07077800 1 Pd Pd35 1 0.78179200 0.78179200 0.92922200 1 " 570322,mp-570322,False,0.027911308095239562,-0.47384748761904827,2002,"# generated using pymatgen data_Yb2In13Pd6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82081570 _cell_length_b 8.82081570 _cell_length_c 13.63060977 _cell_angle_alpha 62.50901676 _cell_angle_beta 62.50901676 _cell_angle_gamma 29.15034073 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2In13Pd6 _chemical_formula_sum 'Yb2 In13 Pd6' _cell_volume 454.05217369 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.82163400 0.82163400 0.27355900 1 Yb Yb1 1 0.17836600 0.17836600 0.72644100 1 In In2 1 0.79769600 0.79769600 0.54009700 1 In In3 1 0.00088400 0.00088400 0.32830200 1 In In4 1 0.70067200 0.70067200 0.12424600 1 In In5 1 0.51117200 0.51117200 0.82756700 1 In In6 1 0.34720700 0.34720700 0.07630700 1 In In7 1 0.20230400 0.20230400 0.45990300 1 In In8 1 0.40687400 0.40687400 0.59880800 1 In In9 1 0.99911600 0.99911600 0.67169800 1 In In10 1 0.00000000 0.00000000 0.00000000 1 In In11 1 0.65279300 0.65279300 0.92369300 1 In In12 1 0.29932800 0.29932800 0.87575400 1 In In13 1 0.59312600 0.59312600 0.40119200 1 In In14 1 0.48882800 0.48882800 0.17243300 1 Pd Pd15 1 0.81815800 0.81815800 0.73577900 1 Pd Pd16 1 0.18184200 0.18184200 0.26422100 1 Pd Pd17 1 0.11614100 0.11614100 0.08236600 1 Pd Pd18 1 0.38707000 0.38707000 0.40408300 1 Pd Pd19 1 0.61293000 0.61293000 0.59591700 1 Pd Pd20 1 0.88385900 0.88385900 0.91763400 1 " 1203378,mp-1203378,False,0.10185559422413837,-0.31368361846982795,2002,"# generated using pymatgen data_Cs7(InAs2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.89206700 _cell_length_b 9.87481720 _cell_length_c 15.07299393 _cell_angle_alpha 85.36745295 _cell_angle_beta 85.60890373 _cell_angle_gamma 87.32450991 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs7(InAs2)3 _chemical_formula_sum 'Cs14 In6 As12' _cell_volume 1314.23400451 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.81388100 0.81510100 0.12910800 1 Cs Cs1 1 0.18611900 0.18489900 0.87089200 1 Cs Cs2 1 0.27659300 0.26165100 0.25022800 1 Cs Cs3 1 0.72340700 0.73834900 0.74977200 1 Cs Cs4 1 0.74476400 0.50234500 0.98120300 1 Cs Cs5 1 0.25523600 0.49765500 0.01879700 1 Cs Cs6 1 0.68961800 0.08470600 0.88351600 1 Cs Cs7 1 0.31038200 0.91529400 0.11648400 1 Cs Cs8 1 0.69128600 0.65613100 0.39395700 1 Cs Cs9 1 0.30871400 0.34386900 0.60604300 1 Cs Cs10 1 0.75665800 0.99157900 0.53226300 1 Cs Cs11 1 0.24334200 0.00842100 0.46773700 1 Cs Cs12 1 0.82586600 0.37217400 0.63697100 1 Cs Cs13 1 0.17413400 0.62782600 0.36302900 1 In In14 1 0.91484100 0.27249800 0.37748700 1 In In15 1 0.08515900 0.72750200 0.62251300 1 In In16 1 0.94255100 0.18290000 0.13190000 1 In In17 1 0.05744900 0.81710000 0.86810000 1 In In18 1 0.63528500 0.04403200 0.29653200 1 In In19 1 0.36471500 0.95596800 0.70346800 1 As As20 1 0.63930000 0.40100300 0.22679400 1 As As21 1 0.36070000 0.59899700 0.77320600 1 As As22 1 0.48646500 0.59986100 0.19178800 1 As As23 1 0.51353500 0.40013900 0.80821200 1 As As24 1 0.91075500 0.44787900 0.21250500 1 As As25 1 0.08924500 0.55212100 0.78749500 1 As As26 1 0.58941500 0.30137400 0.38486700 1 As As27 1 0.41058500 0.69862600 0.61513300 1 As As28 1 0.62098700 0.20793600 0.12508500 1 As As29 1 0.37901300 0.79206400 0.87491500 1 As As30 1 0.96049900 0.01012400 0.29831200 1 As As31 1 0.03950100 0.98987600 0.70168800 1 " 698349,mp-698349,False,0.24008818806722676,-0.43061453308823494,2002,"# generated using pymatgen data_CdH6C4(S2O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.83048924 _cell_length_b 9.83048924 _cell_length_c 12.66901423 _cell_angle_alpha 73.22966486 _cell_angle_beta 73.22966486 _cell_angle_gamma 23.90728477 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH6C4(S2O)2 _chemical_formula_sum 'Cd2 H12 C8 S8 O4' _cell_volume 474.09300134 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.00000000 0.50000000 0.00000000 1 Cd Cd1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.01297900 0.07125500 0.83298600 1 H H3 1 0.92874500 0.98702100 0.66701400 1 H H4 1 0.98702100 0.92874500 0.16701400 1 H H5 1 0.07125500 0.01297900 0.33298600 1 H H6 1 0.34246800 0.64102000 0.86839500 1 H H7 1 0.35898000 0.65753200 0.63160500 1 H H8 1 0.65753200 0.35898000 0.13160500 1 H H9 1 0.64102000 0.34246800 0.36839500 1 H H10 1 0.44211800 0.72899900 0.78217900 1 H H11 1 0.27100100 0.55788200 0.71782100 1 H H12 1 0.55788200 0.27100100 0.21782100 1 H H13 1 0.72899900 0.44211800 0.28217900 1 C C14 1 0.27879900 0.81127900 0.85079800 1 C C15 1 0.18872100 0.72120100 0.64920200 1 C C16 1 0.72120100 0.18872100 0.14920200 1 C C17 1 0.81127900 0.27879900 0.35079800 1 C C18 1 0.26463900 0.99111100 0.95679400 1 C C19 1 0.00888900 0.73536100 0.54320600 1 C C20 1 0.73536100 0.00888900 0.04320600 1 C C21 1 0.99111100 0.26463900 0.45679400 1 S S22 1 0.35332700 0.94006900 0.08000300 1 S S23 1 0.05993100 0.64667300 0.41999700 1 S S24 1 0.64667300 0.05993100 0.91999700 1 S S25 1 0.94006900 0.35332700 0.58000300 1 S S26 1 0.09824800 0.26712100 0.85170700 1 S S27 1 0.73287900 0.90175200 0.64829300 1 S S28 1 0.90175200 0.73287900 0.14829300 1 S S29 1 0.26712100 0.09824800 0.35170700 1 O O30 1 0.33742700 0.79422600 0.95139300 1 O O31 1 0.20577400 0.66257300 0.54860700 1 O O32 1 0.66257300 0.20577400 0.04860700 1 O O33 1 0.79422600 0.33742700 0.45139300 1 " 16796,mp-16796,False,0.0,-2.8288810098333337,2002,"# generated using pymatgen data_Sr2GdRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91895200 _cell_length_b 5.83740100 _cell_length_c 10.09906160 _cell_angle_alpha 55.15522727 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GdRuO6 _chemical_formula_sum 'Sr4 Gd2 Ru2 O12' _cell_volume 286.37254586 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.53968600 0.73951900 0.75063900 1 Sr Sr1 1 0.03968600 0.26048100 0.74936100 1 Sr Sr2 1 0.96031400 0.73951900 0.25063900 1 Sr Sr3 1 0.46031400 0.26048100 0.24936100 1 Gd Gd4 1 0.00000000 0.00000000 0.50000000 1 Gd Gd5 1 0.50000000 0.00000000 0.00000000 1 Ru Ru6 1 0.00000000 0.50000000 0.00000000 1 Ru Ru7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.52266000 0.81199500 0.26781800 1 O O9 1 0.02266000 0.18800500 0.23218200 1 O O10 1 0.47734000 0.18800500 0.73218200 1 O O11 1 0.97734000 0.81199500 0.76781800 1 O O12 1 0.77176500 0.64886100 0.54403000 1 O O13 1 0.27176500 0.35113900 0.95597000 1 O O14 1 0.22823500 0.35113900 0.45597000 1 O O15 1 0.72823500 0.64886100 0.04403000 1 O O16 1 0.19638400 0.72935300 0.04108200 1 O O17 1 0.69638400 0.27064700 0.45891800 1 O O18 1 0.80361600 0.27064700 0.95891800 1 O O19 1 0.30361600 0.72935300 0.54108200 1 " 1105096,mp-1105096,False,0.2742908439102596,-1.2797636439230768,2002,"# generated using pymatgen data_K2H4OsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70432395 _cell_length_b 5.70432395 _cell_length_c 5.70432395 _cell_angle_alpha 105.26827385 _cell_angle_beta 111.61269448 _cell_angle_gamma 111.61269448 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2H4OsO6 _chemical_formula_sum 'K2 H4 Os1 O6' _cell_volume 142.31519876 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.25000000 0.75000000 1 K K1 1 0.50000000 0.75000000 0.25000000 1 H H2 1 0.65511200 0.82755600 0.82755600 1 H H3 1 0.34488800 0.17244400 0.17244400 1 H H4 1 0.00000000 0.17244400 0.82755600 1 H H5 1 0.00000000 0.82755600 0.17244400 1 Os Os6 1 0.00000000 0.50000000 0.50000000 1 O O7 1 0.00000000 0.23875500 0.23875500 1 O O8 1 0.00000000 0.76124500 0.76124500 1 O O9 1 0.44081900 0.72040900 0.72040900 1 O O10 1 0.55918100 0.27959100 0.27959100 1 O O11 1 0.00000000 0.27959100 0.72040900 1 O O12 1 0.00000000 0.72040900 0.27959100 1 " 550306,mp-550306,False,0.0,-1.7373310192140154,2002,"# generated using pymatgen data_YCu2Bi2(SeO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.78886232 _cell_length_b 12.78886232 _cell_length_c 12.78886232 _cell_angle_alpha 162.44426191 _cell_angle_beta 162.44426191 _cell_angle_gamma 24.92666928 _symmetry_Int_Tables_number 1 _chemical_formula_structural YCu2Bi2(SeO2)2 _chemical_formula_sum 'Y1 Cu2 Bi2 Se2 O4' _cell_volume 190.25288100 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.75000000 0.25000000 0.50000000 1 Cu Cu2 1 0.25000000 0.75000000 0.50000000 1 Bi Bi3 1 0.39906300 0.39906300 0.00000000 1 Bi Bi4 1 0.60093700 0.60093700 0.00000000 1 Se Se5 1 0.81054000 0.81054000 0.00000000 1 Se Se6 1 0.18946000 0.18946000 0.00000000 1 O O7 1 0.05575100 0.55575100 0.50000000 1 O O8 1 0.44424900 0.94424900 0.50000000 1 O O9 1 0.55575100 0.05575100 0.50000000 1 O O10 1 0.94424900 0.44424900 0.50000000 1 " 698357,mp-698357,False,0.3415168519117646,-0.007560789705882385,2002,"# generated using pymatgen data_SnH8(CI)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.68271900 _cell_length_b 9.68271900 _cell_length_c 7.63899800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnH8(CI)4 _chemical_formula_sum 'Sn2 H16 C8 I8' _cell_volume 716.19461830 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.00000000 0.00000000 0.50000000 1 Sn Sn1 1 0.50000000 0.50000000 0.00000000 1 H H2 1 0.76928700 0.15263400 0.41372200 1 H H3 1 0.73071300 0.65263400 0.08627800 1 H H4 1 0.23071300 0.84736600 0.41372200 1 H H5 1 0.26928700 0.34736600 0.08627800 1 H H6 1 0.84736600 0.76928700 0.58627800 1 H H7 1 0.34736600 0.73071300 0.91372200 1 H H8 1 0.15263400 0.23071300 0.58627800 1 H H9 1 0.65263400 0.26928700 0.91372200 1 H H10 1 0.80874600 0.03517900 0.23706100 1 H H11 1 0.69125400 0.53517900 0.26293900 1 H H12 1 0.19125400 0.96482100 0.23706100 1 H H13 1 0.30874600 0.46482100 0.26293900 1 H H14 1 0.96482100 0.80874600 0.76293900 1 H H15 1 0.46482100 0.69125400 0.73706100 1 H H16 1 0.03517900 0.19125400 0.76293900 1 H H17 1 0.53517900 0.30874600 0.73706100 1 C C18 1 0.85139200 0.10627600 0.33484000 1 C C19 1 0.64860800 0.60627600 0.16516000 1 C C20 1 0.14860800 0.89372400 0.33484000 1 C C21 1 0.35139200 0.39372400 0.16516000 1 C C22 1 0.89372400 0.85139200 0.66516000 1 C C23 1 0.39372400 0.64860800 0.83484000 1 C C24 1 0.10627600 0.14860800 0.66516000 1 C C25 1 0.60627600 0.35139200 0.83484000 1 I I26 1 0.94129500 0.27469000 0.18852800 1 I I27 1 0.55870500 0.77469000 0.31147200 1 I I28 1 0.05870500 0.72531000 0.18852800 1 I I29 1 0.44129500 0.22531000 0.31147200 1 I I30 1 0.72531000 0.94129500 0.81147200 1 I I31 1 0.22531000 0.55870500 0.68852800 1 I I32 1 0.27469000 0.05870500 0.81147200 1 I I33 1 0.77469000 0.44129500 0.68852800 1 " 698358,mp-698358,False,0.0455457867999991,-0.3228099334500007,2002,"# generated using pymatgen data_NiH10C4(SN4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.50605386 _cell_length_b 8.50605386 _cell_length_c 9.20461957 _cell_angle_alpha 71.39701423 _cell_angle_beta 71.39701423 _cell_angle_gamma 56.60723972 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH10C4(SN4)2 _chemical_formula_sum 'Ni2 H20 C8 S4 N16' _cell_volume 518.25745195 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.10965500 0.89034500 0.25000000 1 Ni Ni1 1 0.89034500 0.10965500 0.75000000 1 H H2 1 0.76435900 0.11378000 0.22055400 1 H H3 1 0.88622000 0.23564100 0.27944600 1 H H4 1 0.23564100 0.88622000 0.77944600 1 H H5 1 0.11378000 0.76435900 0.72055400 1 H H6 1 0.90374000 0.66917400 0.04528000 1 H H7 1 0.33082600 0.09626000 0.45472000 1 H H8 1 0.09626000 0.33082600 0.95472000 1 H H9 1 0.66917400 0.90374000 0.54528000 1 H H10 1 0.36569800 0.58882900 0.15124600 1 H H11 1 0.41117100 0.63430200 0.34875400 1 H H12 1 0.63430200 0.41117100 0.84875400 1 H H13 1 0.58882900 0.36569800 0.65124600 1 H H14 1 0.54689300 0.12055900 0.12358200 1 H H15 1 0.87944100 0.45310700 0.37641800 1 H H16 1 0.45310700 0.87944100 0.87641800 1 H H17 1 0.12055900 0.54689300 0.62358200 1 H H18 1 0.59991400 0.89767100 0.10255700 1 H H19 1 0.10232900 0.40008600 0.39744300 1 H H20 1 0.40008600 0.10232900 0.89744300 1 H H21 1 0.89767100 0.59991400 0.60255700 1 C C22 1 0.82522100 0.90235000 0.13472100 1 C C23 1 0.09765000 0.17477900 0.36527900 1 C C24 1 0.17477900 0.09765000 0.86527900 1 C C25 1 0.90235000 0.82522100 0.63472100 1 C C26 1 0.14794300 0.62701500 0.08904100 1 C C27 1 0.37298500 0.85205700 0.41095900 1 C C28 1 0.85205700 0.37298500 0.91095900 1 C C29 1 0.62701500 0.14794300 0.58904100 1 S S30 1 0.28742700 0.44671200 0.98058600 1 S S31 1 0.55328800 0.71257300 0.51941400 1 S S32 1 0.71257300 0.55328800 0.01941400 1 S S33 1 0.44671200 0.28742700 0.48058600 1 N N34 1 0.87788500 0.98650200 0.19062900 1 N N35 1 0.01349800 0.12211500 0.30937100 1 N N36 1 0.12211500 0.01349800 0.80937100 1 N N37 1 0.98650200 0.87788500 0.69062900 1 N N38 1 0.95332000 0.72713000 0.09068100 1 N N39 1 0.27287000 0.04668000 0.40931900 1 N N40 1 0.04668000 0.27287000 0.90931900 1 N N41 1 0.72713000 0.95332000 0.59068100 1 N N42 1 0.21946700 0.67359900 0.16534100 1 N N43 1 0.32640100 0.78053300 0.33465900 1 N N44 1 0.78053300 0.32640100 0.83465900 1 N N45 1 0.67359900 0.21946700 0.66534100 1 N N46 1 0.64500800 0.98213600 0.11092100 1 N N47 1 0.01786400 0.35499200 0.38907900 1 N N48 1 0.35499200 0.01786400 0.88907900 1 N N49 1 0.98213600 0.64500800 0.61092100 1 " 555246,mp-555246,False,0.0,-2.661026441333334,2002,"# generated using pymatgen data_Ba3LuRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92038628 _cell_length_b 5.92038628 _cell_length_c 14.46618200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000313 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LuRu2O9 _chemical_formula_sum 'Ba6 Lu2 Ru4 O18' _cell_volume 439.12142767 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.90785200 1 Ba Ba1 1 0.66666700 0.33333300 0.40785200 1 Ba Ba2 1 0.33333300 0.66666700 0.59214800 1 Ba Ba3 1 0.66666700 0.33333300 0.09214800 1 Ba Ba4 1 0.00000000 0.00000000 0.75000000 1 Ba Ba5 1 0.00000000 0.00000000 0.25000000 1 Lu Lu6 1 0.00000000 0.00000000 0.50000000 1 Lu Lu7 1 0.00000000 0.00000000 0.00000000 1 Ru Ru8 1 0.66666700 0.33333300 0.66325500 1 Ru Ru9 1 0.33333300 0.66666700 0.16325500 1 Ru Ru10 1 0.33333300 0.66666700 0.33674500 1 Ru Ru11 1 0.66666700 0.33333300 0.83674500 1 O O12 1 0.17422800 0.34845500 0.41380700 1 O O13 1 0.34845500 0.17422800 0.91380700 1 O O14 1 0.65154500 0.82577200 0.41380700 1 O O15 1 0.82577200 0.17422800 0.91380700 1 O O16 1 0.34845500 0.17422800 0.58619300 1 O O17 1 0.65154500 0.82577200 0.08619300 1 O O18 1 0.50977300 0.01954600 0.75000000 1 O O19 1 0.50977300 0.49022700 0.75000000 1 O O20 1 0.01954600 0.50977300 0.25000000 1 O O21 1 0.82577200 0.17422800 0.58619300 1 O O22 1 0.82577200 0.65154500 0.58619300 1 O O23 1 0.82577200 0.65154500 0.91380700 1 O O24 1 0.17422800 0.34845500 0.08619300 1 O O25 1 0.17422800 0.82577200 0.41380700 1 O O26 1 0.17422800 0.82577200 0.08619300 1 O O27 1 0.49022700 0.98045400 0.25000000 1 O O28 1 0.49022700 0.50977300 0.25000000 1 O O29 1 0.98045400 0.49022700 0.75000000 1 " 567441,mp-567441,False,0.0,-1.6587177899999983,2002,"# generated using pymatgen data_HfIN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.23417385 _cell_length_b 12.23417385 _cell_length_c 12.23417409 _cell_angle_alpha 17.44230686 _cell_angle_beta 17.44230686 _cell_angle_gamma 17.44230786 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfIN _chemical_formula_sum 'Hf2 I2 N2' _cell_volume 143.58200560 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.79838200 0.79838200 0.79838200 1 Hf Hf1 1 0.20161800 0.20161800 0.20161800 1 I I2 1 0.40410700 0.40410700 0.40410700 1 I I3 1 0.59589300 0.59589300 0.59589300 1 N N4 1 0.14255600 0.14255600 0.14255600 1 N N5 1 0.85744400 0.85744400 0.85744400 1 " 556246,mp-556246,False,0.0,-1.9369418035714285,2002,"# generated using pymatgen data_La3Si2S8Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82741794 _cell_length_b 8.82741794 _cell_length_c 11.09180241 _cell_angle_alpha 83.73882290 _cell_angle_beta 83.73882290 _cell_angle_gamma 52.64815786 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Si2S8Cl _chemical_formula_sum 'La6 Si4 S16 Cl2' _cell_volume 681.95624259 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.07273200 0.31137700 0.81467300 1 La La1 1 0.68862300 0.92726800 0.68532700 1 La La2 1 0.31137700 0.07273200 0.31467300 1 La La3 1 0.61756900 0.38243100 0.25000000 1 La La4 1 0.92726800 0.68862300 0.18532700 1 La La5 1 0.38243100 0.61756900 0.75000000 1 Si Si6 1 0.37102800 0.30841100 0.03001100 1 Si Si7 1 0.62897200 0.69158900 0.96998900 1 Si Si8 1 0.69158900 0.62897200 0.46998900 1 Si Si9 1 0.30841100 0.37102800 0.53001100 1 S S10 1 0.72023100 0.41100800 0.94885800 1 S S11 1 0.44115900 0.26173500 0.84149000 1 S S12 1 0.89380500 0.40003700 0.35796800 1 S S13 1 0.40003700 0.89380500 0.85796800 1 S S14 1 0.73826500 0.55884100 0.65851000 1 S S15 1 0.27976900 0.58899200 0.05114200 1 S S16 1 0.85773900 0.70947700 0.91540700 1 S S17 1 0.26173500 0.44115900 0.34149000 1 S S18 1 0.58899200 0.27976900 0.55114200 1 S S19 1 0.29052300 0.14226100 0.58459300 1 S S20 1 0.14226100 0.29052300 0.08459300 1 S S21 1 0.41100800 0.72023100 0.44885800 1 S S22 1 0.70947700 0.85773900 0.41540700 1 S S23 1 0.59996300 0.10619500 0.14203200 1 S S24 1 0.10619500 0.59996300 0.64203200 1 S S25 1 0.55884100 0.73826500 0.15851000 1 Cl Cl26 1 0.00432800 0.99567200 0.75000000 1 Cl Cl27 1 0.99567200 0.00432800 0.25000000 1 " 16646,mp-16646,False,0.0,-0.5804377299999999,2002,"# generated using pymatgen data_PrMgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22015100 _cell_length_b 7.30276500 _cell_length_c 8.75505000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMgRh _chemical_formula_sum 'Pr4 Mg4 Rh4' _cell_volume 269.81988120 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.25000000 0.03826700 0.32097300 1 Pr Pr1 1 0.75000000 0.96173300 0.67902700 1 Pr Pr2 1 0.25000000 0.53826700 0.17902700 1 Pr Pr3 1 0.75000000 0.46173300 0.82097300 1 Mg Mg4 1 0.25000000 0.13341800 0.94261400 1 Mg Mg5 1 0.75000000 0.86658200 0.05738600 1 Mg Mg6 1 0.25000000 0.63341800 0.55738600 1 Mg Mg7 1 0.75000000 0.36658200 0.44261400 1 Rh Rh8 1 0.75000000 0.24654600 0.12645800 1 Rh Rh9 1 0.25000000 0.75345400 0.87354200 1 Rh Rh10 1 0.75000000 0.74654600 0.37354200 1 Rh Rh11 1 0.25000000 0.25345400 0.62645800 1 " 16645,mp-16645,False,0.0,-0.9185321772222221,2002,"# generated using pymatgen data_SmMgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50064378 _cell_length_b 7.50064378 _cell_length_c 4.12723500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999810 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMgPt _chemical_formula_sum 'Sm3 Mg3 Pt3' _cell_volume 201.08835403 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.58967500 0.58967500 0.00000000 1 Sm Sm1 1 0.41032500 0.00000000 0.00000000 1 Sm Sm2 1 0.00000000 0.41032500 0.00000000 1 Mg Mg3 1 0.00000000 0.75723700 0.50000000 1 Mg Mg4 1 0.24276300 0.24276300 0.50000000 1 Mg Mg5 1 0.75723700 0.00000000 0.50000000 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.33333300 0.66666700 0.50000000 1 Pt Pt8 1 0.66666700 0.33333300 0.50000000 1 " 6175,mp-6175,False,0.002068840000005956,-2.9616270244444443,2002,"# generated using pymatgen data_BaLi2P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15397951 _cell_length_b 7.15397951 _cell_length_c 13.99632256 _cell_angle_alpha 89.66497662 _cell_angle_beta 89.66497662 _cell_angle_gamma 119.34855330 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLi2P2O7 _chemical_formula_sum 'Ba4 Li8 P8 O28' _cell_volume 624.34473647 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.16060800 0.21171700 0.37859400 1 Ba Ba1 1 0.78828300 0.83939200 0.12140600 1 Ba Ba2 1 0.83939200 0.78828300 0.62140600 1 Ba Ba3 1 0.21171700 0.16060800 0.87859400 1 Li Li4 1 0.23411100 0.76588900 0.25000000 1 Li Li5 1 0.76588900 0.23411100 0.75000000 1 Li Li6 1 0.76743400 0.23256600 0.25000000 1 Li Li7 1 0.23256600 0.76743400 0.75000000 1 Li Li8 1 0.26926200 0.80055800 0.49121300 1 Li Li9 1 0.19944200 0.73073800 0.00878700 1 Li Li10 1 0.73073800 0.19944200 0.50878700 1 Li Li11 1 0.80055800 0.26926200 0.99121300 1 P P12 1 0.85033600 0.59054700 0.36528500 1 P P13 1 0.40945300 0.14966400 0.13471500 1 P P14 1 0.14966400 0.40945300 0.63471500 1 P P15 1 0.59054700 0.85033600 0.86528500 1 P P16 1 0.57574100 0.78608900 0.38053500 1 P P17 1 0.21391100 0.42425900 0.11946500 1 P P18 1 0.42425900 0.21391100 0.61946500 1 P P19 1 0.78608900 0.57574100 0.88053500 1 O O20 1 0.99089400 0.76332200 0.43724700 1 O O21 1 0.23667800 0.00910600 0.06275300 1 O O22 1 0.00910600 0.23667800 0.56275300 1 O O23 1 0.76332200 0.99089400 0.93724700 1 O O24 1 0.93939900 0.71685000 0.80114700 1 O O25 1 0.28315000 0.06060100 0.69885300 1 O O26 1 0.06060100 0.28315000 0.19885300 1 O O27 1 0.71685000 0.93939900 0.30114700 1 O O28 1 0.88711600 0.63570700 0.97958800 1 O O29 1 0.36429300 0.11288400 0.52041200 1 O O30 1 0.11288400 0.36429400 0.02041200 1 O O31 1 0.63570700 0.88711600 0.47958800 1 O O32 1 0.68065300 0.33314200 0.86547300 1 O O33 1 0.66685800 0.31934700 0.63452700 1 O O34 1 0.31934700 0.66685800 0.13452700 1 O O35 1 0.33314200 0.68065300 0.36547300 1 O O36 1 0.57420000 0.61146900 0.87801100 1 O O37 1 0.38853100 0.42580000 0.62198900 1 O O38 1 0.42580000 0.38853100 0.12198900 1 O O39 1 0.61146900 0.57420000 0.37801100 1 O O40 1 0.36405100 0.81024100 0.88697000 1 O O41 1 0.18975900 0.63594900 0.61303000 1 O O42 1 0.63594900 0.18975900 0.11303000 1 O O43 1 0.81024100 0.36405100 0.38697000 1 O O44 1 0.65290100 0.91948700 0.76094200 1 O O45 1 0.08051300 0.34709900 0.73905800 1 O O46 1 0.34709900 0.08051300 0.23905800 1 O O47 1 0.91948700 0.65290100 0.26094200 1 " 557224,mp-557224,False,0.0,-1.04897687946875,2002,"# generated using pymatgen data_HgSeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.37650200 _cell_length_b 4.63223300 _cell_length_c 7.49879072 _cell_angle_alpha 76.98302129 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgSeO3 _chemical_formula_sum 'Hg4 Se4 O12' _cell_volume 351.17759811 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.83171300 0.89336800 0.40249100 1 Hg Hg1 1 0.16828700 0.10663200 0.59750900 1 Hg Hg2 1 0.33171300 0.10663200 0.09750900 1 Hg Hg3 1 0.66828700 0.89336800 0.90249100 1 Se Se4 1 0.41764700 0.67259900 0.67740600 1 Se Se5 1 0.08235300 0.67259900 0.17740600 1 Se Se6 1 0.91764700 0.32740100 0.82259400 1 Se Se7 1 0.58235300 0.32740100 0.32259400 1 O O8 1 0.52828800 0.17442000 0.13877200 1 O O9 1 0.71842800 0.49369100 0.22649200 1 O O10 1 0.28157200 0.50630900 0.77350800 1 O O11 1 0.35505500 0.99053600 0.52840300 1 O O12 1 0.02828800 0.82558000 0.36122800 1 O O13 1 0.14494500 0.99053600 0.02840300 1 O O14 1 0.64494500 0.00946400 0.47159700 1 O O15 1 0.97171200 0.17442000 0.63877200 1 O O16 1 0.47171200 0.82558000 0.86122800 1 O O17 1 0.21842800 0.50630900 0.27350800 1 O O18 1 0.85505500 0.00946400 0.97159700 1 O O19 1 0.78157200 0.49369100 0.72649200 1 " 510445,mp-510445,False,0.0,-0.38378412500000064,2002,"# generated using pymatgen data_Ni10Sn5P3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44020800 _cell_length_b 8.36378530 _cell_length_c 10.31778770 _cell_angle_alpha 73.50262129 _cell_angle_beta 84.40177236 _cell_angle_gamma 82.75100880 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni10Sn5P3 _chemical_formula_sum 'Ni20 Sn10 P6' _cell_volume 527.51009969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.70995900 0.27416200 0.19894300 1 Ni Ni1 1 0.65849700 0.60327600 0.69388300 1 Ni Ni2 1 0.86485500 0.13495900 0.62510200 1 Ni Ni3 1 0.58005100 0.91707700 0.70671700 1 Ni Ni4 1 0.14345700 0.35110200 0.54800400 1 Ni Ni5 1 0.94322300 0.56834200 0.87392500 1 Ni Ni6 1 0.29004100 0.72583800 0.80105700 1 Ni Ni7 1 0.26781700 0.21261900 0.96383100 1 Ni Ni8 1 0.34150300 0.39672400 0.30611700 1 Ni Ni9 1 0.13514500 0.86504100 0.37489800 1 Ni Ni10 1 0.50000000 0.50000000 0.50000000 1 Ni Ni11 1 0.05682500 0.70358800 0.20296600 1 Ni Ni12 1 0.94317500 0.29641200 0.79703400 1 Ni Ni13 1 0.39726000 0.60655800 0.06818100 1 Ni Ni14 1 0.41994900 0.08292300 0.29328300 1 Ni Ni15 1 0.85654300 0.64889800 0.45199600 1 Ni Ni16 1 0.73218300 0.78738100 0.03616900 1 Ni Ni17 1 0.00000000 0.00000000 0.00000000 1 Ni Ni18 1 0.05677700 0.43165800 0.12607500 1 Ni Ni19 1 0.60274000 0.39344200 0.93181900 1 Sn Sn20 1 0.35167100 0.91114800 0.13059500 1 Sn Sn21 1 0.20708800 0.04898800 0.75914100 1 Sn Sn22 1 0.79291200 0.95101200 0.24085900 1 Sn Sn23 1 0.53444300 0.18164100 0.49714100 1 Sn Sn24 1 0.64832900 0.08885200 0.86940500 1 Sn Sn25 1 0.46555700 0.81835900 0.50285900 1 Sn Sn26 1 0.29881200 0.44861700 0.74118200 1 Sn Sn27 1 0.03348300 0.18426200 0.37243800 1 Sn Sn28 1 0.96651700 0.81573800 0.62756200 1 Sn Sn29 1 0.70118800 0.55138300 0.25881800 1 P P30 1 0.07767700 0.71994200 0.98312800 1 P P31 1 0.39118100 0.31599200 0.11402100 1 P P32 1 0.92232300 0.28005800 0.01687200 1 P P33 1 0.19748100 0.59390300 0.39971300 1 P P34 1 0.60881900 0.68400800 0.88597900 1 P P35 1 0.80251900 0.40609700 0.60028700 1 " 1194203,mp-1194203,False,0.002697807500000593,-2.7834157022619044,2002,"# generated using pymatgen data_Sr2SnO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81785700 _cell_length_b 5.88411800 _cell_length_c 12.63535100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2SnO4 _chemical_formula_sum 'Sr8 Sn4 O16' _cell_volume 432.54542866 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00802300 0.01155500 0.35289900 1 Sr Sr1 1 0.49197700 0.48844500 0.35289900 1 Sr Sr2 1 0.99197700 0.51155500 0.14710100 1 Sr Sr3 1 0.50802300 0.98844500 0.14710100 1 Sr Sr4 1 0.99197700 0.98844500 0.64710100 1 Sr Sr5 1 0.50802300 0.51155500 0.64710100 1 Sr Sr6 1 0.00802300 0.48844500 0.85289900 1 Sr Sr7 1 0.49197700 0.01155500 0.85289900 1 Sn Sn8 1 0.00000000 0.00000000 0.00000000 1 Sn Sn9 1 0.50000000 0.50000000 0.00000000 1 Sn Sn10 1 0.00000000 0.50000000 0.50000000 1 Sn Sn11 1 0.50000000 0.00000000 0.50000000 1 O O12 1 0.98760100 0.95090500 0.16341000 1 O O13 1 0.51239900 0.54909500 0.16341000 1 O O14 1 0.01239900 0.45090500 0.33659000 1 O O15 1 0.48760100 0.04909500 0.33659000 1 O O16 1 0.01239900 0.04909500 0.83659000 1 O O17 1 0.48760100 0.45090500 0.83659000 1 O O18 1 0.98760100 0.54909500 0.66341000 1 O O19 1 0.51239900 0.95090500 0.66341000 1 O O20 1 0.25000000 0.25000000 0.02182500 1 O O21 1 0.75000000 0.75000000 0.47817500 1 O O22 1 0.75000000 0.75000000 0.97817500 1 O O23 1 0.25000000 0.25000000 0.52182500 1 O O24 1 0.75000000 0.25000000 0.01439000 1 O O25 1 0.25000000 0.75000000 0.48561000 1 O O26 1 0.25000000 0.75000000 0.98561000 1 O O27 1 0.75000000 0.25000000 0.51439000 1 " 1102146,mp-1102146,False,0.0,-1.6489366249937145,2002,"# generated using pymatgen data_CsDyZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.31628667 _cell_length_b 8.31628667 _cell_length_c 10.99342400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.63880021 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDyZnSe3 _chemical_formula_sum 'Cs2 Dy2 Zn2 Se6' _cell_volume 372.79139211 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25856800 0.74143200 0.25000000 1 Cs Cs1 1 0.74143200 0.25856800 0.75000000 1 Dy Dy2 1 0.00000000 0.00000000 0.50000000 1 Dy Dy3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.53988900 0.46011100 0.25000000 1 Zn Zn5 1 0.46011100 0.53988900 0.75000000 1 Se Se6 1 0.61694800 0.38305200 0.44182400 1 Se Se7 1 0.38305200 0.61694800 0.55817600 1 Se Se8 1 0.61694800 0.38305200 0.05817600 1 Se Se9 1 0.38305200 0.61694800 0.94182400 1 Se Se10 1 0.94564200 0.05435800 0.25000000 1 Se Se11 1 0.05435800 0.94564200 0.75000000 1 " 561012,mp-561012,False,0.009008178461539451,-2.6299904993589744,2002,"# generated using pymatgen data_Sr3Cu3(PO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.01746500 _cell_length_b 9.35665600 _cell_length_c 17.44428117 _cell_angle_alpha 60.45479188 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Cu3(PO4)4 _chemical_formula_sum 'Sr6 Cu6 P8 O32' _cell_volume 712.46053992 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.53479600 0.80587000 0.73606100 1 Sr Sr1 1 0.46520400 0.19413000 0.26393900 1 Sr Sr2 1 0.96520400 0.80587000 0.23606100 1 Sr Sr3 1 0.00000000 0.50000000 0.50000000 1 Sr Sr4 1 0.03479600 0.19413000 0.76393900 1 Sr Sr5 1 0.50000000 0.50000000 0.00000000 1 Cu Cu6 1 0.03641700 0.70613900 0.62101500 1 Cu Cu7 1 0.46358300 0.70613900 0.12101500 1 Cu Cu8 1 0.53641700 0.29386100 0.87898500 1 Cu Cu9 1 0.96358300 0.29386100 0.37898500 1 Cu Cu10 1 0.50000000 0.00000000 0.50000000 1 Cu Cu11 1 0.00000000 0.00000000 0.00000000 1 P P12 1 0.52061400 0.46693500 0.66307500 1 P P13 1 0.97938600 0.46693500 0.16307500 1 P P14 1 0.02061400 0.53306500 0.83692500 1 P P15 1 0.00987200 0.93870800 0.41225100 1 P P16 1 0.99012800 0.06129200 0.58774900 1 P P17 1 0.50987200 0.06129200 0.08774900 1 P P18 1 0.49012800 0.93870800 0.91225100 1 P P19 1 0.47938600 0.53306500 0.33692500 1 O O20 1 0.30832200 0.07212000 0.91847100 1 O O21 1 0.21407500 0.00401200 0.09384800 1 O O22 1 0.56031300 0.23033200 0.00471700 1 O O23 1 0.02047400 0.32643100 0.26181800 1 O O24 1 0.43968700 0.76966800 0.99528300 1 O O25 1 0.97952600 0.67356900 0.73818200 1 O O26 1 0.82448800 0.47718600 0.64338500 1 O O27 1 0.92410000 0.36376700 0.85058400 1 O O28 1 0.91457700 0.06522300 0.67159800 1 O O29 1 0.13617000 0.40722100 0.10898100 1 O O30 1 0.28592500 0.00401200 0.59384800 1 O O31 1 0.71407500 0.99598800 0.40615200 1 O O32 1 0.63617000 0.59277900 0.39101900 1 O O33 1 0.93968700 0.23033200 0.50471700 1 O O34 1 0.52047400 0.67356900 0.23818200 1 O O35 1 0.69167800 0.92788000 0.08152900 1 O O36 1 0.42410000 0.63623300 0.64941600 1 O O37 1 0.06031300 0.76966800 0.49528300 1 O O38 1 0.17551200 0.52281400 0.35661500 1 O O39 1 0.78592500 0.99598800 0.90615200 1 O O40 1 0.58542300 0.06522300 0.17159800 1 O O41 1 0.47952600 0.32643100 0.76181800 1 O O42 1 0.86383000 0.59277900 0.89101900 1 O O43 1 0.67551200 0.47718600 0.14338500 1 O O44 1 0.41457700 0.93477700 0.82840200 1 O O45 1 0.80832200 0.92788000 0.58152900 1 O O46 1 0.07590000 0.63623300 0.14941600 1 O O47 1 0.32448800 0.52281400 0.85661500 1 O O48 1 0.36383000 0.40722100 0.60898100 1 O O49 1 0.57590000 0.36376700 0.35058400 1 O O50 1 0.08542300 0.93477700 0.32840200 1 O O51 1 0.19167800 0.07212000 0.41847100 1 " 21894,mp-21894,False,0.0,-0.3057216122222221,2002,"# generated using pymatgen data_LiSn4Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45002952 _cell_length_b 7.45002952 _cell_length_c 7.45002952 _cell_angle_alpha 126.71003965 _cell_angle_beta 126.71003965 _cell_angle_gamma 78.72424014 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn4Ir _chemical_formula_sum 'Li2 Sn8 Ir2' _cell_volume 257.18677055 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 0.70629100 0.52342300 0.50000000 1 Sn Sn3 1 0.52342300 0.02342300 0.81713100 1 Sn Sn4 1 0.20629100 0.70629100 0.18286900 1 Sn Sn5 1 0.79370900 0.29370900 0.81713100 1 Sn Sn6 1 0.47657700 0.97657700 0.18286900 1 Sn Sn7 1 0.29370900 0.47657700 0.50000000 1 Sn Sn8 1 0.97657700 0.79370900 0.50000000 1 Sn Sn9 1 0.02342300 0.20629100 0.50000000 1 Ir Ir10 1 0.75000000 0.75000000 0.00000000 1 Ir Ir11 1 0.25000000 0.25000000 0.00000000 1 " 560153,mp-560153,False,0.0,-2.348801033595546,2002,"# generated using pymatgen data_MnBiPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45850788 _cell_length_b 7.60095918 _cell_length_c 11.44234500 _cell_angle_alpha 89.99995466 _cell_angle_beta 90.00008207 _cell_angle_gamma 109.48783329 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBiPO5 _chemical_formula_sum 'Mn4 Bi4 P4 O20' _cell_volume 447.54486436 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.63324900 0.18938200 0.91166700 1 Mn Mn1 1 0.86675300 0.31061900 0.41166700 1 Mn Mn2 1 0.13329200 0.68939000 0.58832500 1 Mn Mn3 1 0.36670700 0.81060800 0.08832600 1 Bi Bi4 1 0.62549900 0.68378500 0.40222100 1 Bi Bi5 1 0.37450100 0.31621500 0.59778000 1 Bi Bi6 1 0.12549900 0.18378500 0.09778000 1 Bi Bi7 1 0.87450100 0.81621500 0.90222100 1 P P8 1 0.29231800 0.47776000 0.84975800 1 P P9 1 0.79231800 0.97776100 0.65024300 1 P P10 1 0.70768200 0.52223900 0.15024200 1 P P11 1 0.20768200 0.02224000 0.34975800 1 O O12 1 0.90043400 0.16477400 0.58221200 1 O O13 1 0.40043200 0.66477900 0.91779100 1 O O14 1 0.59956600 0.33522700 0.08221300 1 O O15 1 0.09956800 0.83522000 0.41779100 1 O O16 1 0.19041300 0.50814900 0.72665900 1 O O17 1 0.69040700 0.00813100 0.77333800 1 O O18 1 0.80959300 0.49187000 0.27333800 1 O O19 1 0.30958800 0.99185100 0.22665900 1 O O20 1 0.74920400 0.98714400 0.02434500 1 O O21 1 0.24921500 0.48715300 0.47566000 1 O O22 1 0.75079600 0.51285600 0.52434500 1 O O23 1 0.25078600 0.01284700 0.97566000 1 O O24 1 0.56752400 0.83897700 0.57793100 1 O O25 1 0.43246500 0.16101700 0.42207300 1 O O26 1 0.93247400 0.66102300 0.07793200 1 O O27 1 0.06753500 0.33898400 0.92207200 1 O O28 1 0.51503900 0.39657000 0.82584800 1 O O29 1 0.98496000 0.10343100 0.32584800 1 O O30 1 0.01503900 0.89655500 0.67414800 1 O O31 1 0.48496200 0.60344400 0.17414800 1 " 570459,mp-570459,False,0.043643943333333546,0.04364394333333325,2002,"# generated using pymatgen data_Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.37819230 _cell_length_b 4.37819230 _cell_length_c 6.00456217 _cell_angle_alpha 89.31403603 _cell_angle_beta 89.31403603 _cell_angle_gamma 59.01512557 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te _chemical_formula_sum Te3 _cell_volume 98.66528580 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.31322900 0.31322900 0.66232500 1 Te Te1 1 0.68677100 0.68677100 0.33767500 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 " 1196722,mp-1196722,False,1.6975038362500001,0.9993241029166677,2002,"# generated using pymatgen data_AgN2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00079500 _cell_length_b 7.44878900 _cell_length_c 10.87585700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgN2ClO4 _chemical_formula_sum 'Ag4 N8 Cl4 O16' _cell_volume 567.14815242 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.50000000 0.50000000 1 Ag Ag1 1 0.50000000 0.00000000 0.00000000 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.21463200 0.45770100 1 N N5 1 0.00000000 0.78536800 0.54229900 1 N N6 1 0.50000000 0.71463200 0.04229900 1 N N7 1 0.50000000 0.28536800 0.95770100 1 N N8 1 0.00000000 0.92467300 0.81130800 1 N N9 1 0.00000000 0.07532700 0.18869200 1 N N10 1 0.50000000 0.42467300 0.68869200 1 N N11 1 0.50000000 0.57532700 0.31130800 1 Cl Cl12 1 0.00000000 0.45132400 0.81975600 1 Cl Cl13 1 0.00000000 0.54867600 0.18024400 1 Cl Cl14 1 0.50000000 0.95132400 0.68024400 1 Cl Cl15 1 0.50000000 0.04867600 0.31975600 1 O O16 1 0.82889000 0.55700500 0.83737800 1 O O17 1 0.82889000 0.44299500 0.16262200 1 O O18 1 0.67111000 0.05700500 0.66262200 1 O O19 1 0.67111000 0.94299500 0.33737800 1 O O20 1 0.17111000 0.44299500 0.16262200 1 O O21 1 0.17111000 0.55700500 0.83737800 1 O O22 1 0.32889000 0.94299500 0.33737800 1 O O23 1 0.32889000 0.05700500 0.66262200 1 O O24 1 0.00000000 0.37294800 0.69213000 1 O O25 1 0.00000000 0.62705200 0.30787000 1 O O26 1 0.50000000 0.87294800 0.80787000 1 O O27 1 0.50000000 0.12705200 0.19213000 1 O O28 1 0.00000000 0.29718700 0.90451800 1 O O29 1 0.00000000 0.70281300 0.09548200 1 O O30 1 0.50000000 0.79718700 0.59548200 1 O O31 1 0.50000000 0.20281300 0.40451800 1 " 570531,mp-570531,False,0.0,-1.3550766885416659,2002,"# generated using pymatgen data_NbP2NCl12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.31967474 _cell_length_b 8.31967474 _cell_length_c 15.92642667 _cell_angle_alpha 78.47739380 _cell_angle_beta 78.47739380 _cell_angle_gamma 65.81138919 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbP2NCl12 _chemical_formula_sum 'Nb2 P4 N2 Cl24' _cell_volume 976.71482038 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.50000000 1 Nb Nb1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.46016500 0.32007900 0.77071500 1 P P3 1 0.67992100 0.53983500 0.72928500 1 P P4 1 0.32007900 0.46016500 0.27071500 1 P P5 1 0.53983500 0.67992100 0.22928500 1 N N6 1 0.62096600 0.37903400 0.75000000 1 N N7 1 0.37903400 0.62096600 0.25000000 1 Cl Cl8 1 0.70361800 0.21852100 0.00848300 1 Cl Cl9 1 0.78731100 0.89733400 0.47267700 1 Cl Cl10 1 0.29638200 0.78147900 0.99151700 1 Cl Cl11 1 0.90248900 0.48346500 0.64885200 1 Cl Cl12 1 0.23887900 0.49751300 0.82423900 1 Cl Cl13 1 0.51653500 0.09751100 0.85114800 1 Cl Cl14 1 0.10266600 0.21268900 0.02732300 1 Cl Cl15 1 0.48346500 0.90248900 0.14885200 1 Cl Cl16 1 0.95363400 0.90990800 0.15136500 1 Cl Cl17 1 0.78147900 0.29638200 0.49151700 1 Cl Cl18 1 0.90990800 0.95363400 0.65136500 1 Cl Cl19 1 0.21268900 0.10266600 0.52732300 1 Cl Cl20 1 0.89733400 0.78731100 0.97267700 1 Cl Cl21 1 0.27253100 0.40131500 0.16601900 1 Cl Cl22 1 0.59868500 0.72746900 0.33398100 1 Cl Cl23 1 0.09009200 0.04636600 0.34863500 1 Cl Cl24 1 0.72746900 0.59868500 0.83398100 1 Cl Cl25 1 0.21852100 0.70361800 0.50848300 1 Cl Cl26 1 0.04636600 0.09009200 0.84863500 1 Cl Cl27 1 0.09751100 0.51653500 0.35114800 1 Cl Cl28 1 0.76112100 0.50248700 0.17576100 1 Cl Cl29 1 0.50248700 0.76112100 0.67576100 1 Cl Cl30 1 0.40131500 0.27253100 0.66601900 1 Cl Cl31 1 0.49751300 0.23887900 0.32423900 1 " 16866,mp-16866,False,0.0,-1.6237568585468756,2002,"# generated using pymatgen data_KNpN3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38997872 _cell_length_b 8.38997872 _cell_length_c 8.38997866 _cell_angle_alpha 69.25954971 _cell_angle_beta 69.25954971 _cell_angle_gamma 69.25954673 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNpN3O11 _chemical_formula_sum 'K2 Np2 N6 O22' _cell_volume 498.54286405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Np Np2 1 0.75000000 0.75000000 0.75000000 1 Np Np3 1 0.25000000 0.25000000 0.25000000 1 N N4 1 0.75000000 0.44340100 0.05659900 1 N N5 1 0.05659900 0.75000000 0.44340100 1 N N6 1 0.44340100 0.05659900 0.75000000 1 N N7 1 0.25000000 0.55659900 0.94340100 1 N N8 1 0.94340100 0.25000000 0.55659900 1 N N9 1 0.55659900 0.94340100 0.25000000 1 O O10 1 0.65572400 0.65572400 0.65572400 1 O O11 1 0.84427600 0.84427600 0.84427600 1 O O12 1 0.15572400 0.15572400 0.15572400 1 O O13 1 0.34427600 0.34427600 0.34427600 1 O O14 1 0.87439400 0.44362000 0.91181700 1 O O15 1 0.58818300 0.05638000 0.62560600 1 O O16 1 0.05638000 0.62560600 0.58818300 1 O O17 1 0.62560600 0.58818300 0.05638000 1 O O18 1 0.68542500 0.81457500 0.25000000 1 O O19 1 0.81457500 0.25000000 0.68542500 1 O O20 1 0.25000000 0.68542500 0.81457500 1 O O21 1 0.31457500 0.18542500 0.75000000 1 O O22 1 0.18542500 0.75000000 0.31457500 1 O O23 1 0.75000000 0.31457500 0.18542500 1 O O24 1 0.55638000 0.08818300 0.12560600 1 O O25 1 0.08818300 0.12560600 0.55638000 1 O O26 1 0.12560600 0.55638000 0.08818300 1 O O27 1 0.41181700 0.94362000 0.37439400 1 O O28 1 0.94362000 0.37439400 0.41181700 1 O O29 1 0.37439400 0.41181700 0.94362000 1 O O30 1 0.44362000 0.91181700 0.87439400 1 O O31 1 0.91181700 0.87439400 0.44362000 1 " 1196701,mp-1196701,False,0.33615477794643756,-2.233744942052544,2002,"# generated using pymatgen data_Na2Al2Si3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.03654128 _cell_length_b 9.92072677 _cell_length_c 9.70499943 _cell_angle_alpha 83.24302730 _cell_angle_beta 49.08727384 _cell_angle_gamma 47.66969887 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Al2Si3O14 _chemical_formula_sum 'Na4 Al4 Si6 O28' _cell_volume 571.83490068 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.83462700 0.60580400 0.11278500 1 Na Na1 1 0.44678400 0.11278500 0.60580400 1 Na Na2 1 0.13721500 0.80321600 0.41537300 1 Na Na3 1 0.64419600 0.41537300 0.80321600 1 Al Al4 1 0.57554200 0.73477500 0.99679200 1 Al Al5 1 0.69289100 0.99679200 0.73477500 1 Al Al6 1 0.25320800 0.55710900 0.67445800 1 Al Al7 1 0.51522500 0.67445800 0.55710900 1 Si Si8 1 0.24484900 0.25515100 0.25515100 1 Si Si9 1 0.99484900 0.00515100 0.00515100 1 Si Si10 1 0.56784800 0.50824800 0.23731400 1 Si Si11 1 0.68658900 0.23731400 0.50824800 1 Si Si12 1 0.01268600 0.56341100 0.68215200 1 Si Si13 1 0.74175200 0.68215200 0.56341100 1 O O14 1 0.33882500 0.02448600 0.20415400 1 O O15 1 0.43253500 0.20415400 0.02448600 1 O O16 1 0.04584600 0.81746500 0.91117500 1 O O17 1 0.22551400 0.91117500 0.81746500 1 O O18 1 0.52323400 0.60794300 0.11120300 1 O O19 1 0.75762000 0.11120300 0.60794300 1 O O20 1 0.13879700 0.49238000 0.72676600 1 O O21 1 0.64205700 0.72676600 0.49238000 1 O O22 1 0.80599800 0.62516900 0.89111600 1 O O23 1 0.67771700 0.89111600 0.62516900 1 O O24 1 0.35888400 0.57228300 0.44400200 1 O O25 1 0.62483100 0.44400200 0.57228300 1 O O26 1 0.58732000 0.61077700 0.32518800 1 O O27 1 0.47671500 0.32518800 0.61077700 1 O O28 1 0.92481200 0.77328500 0.66268000 1 O O29 1 0.63922300 0.66268000 0.77328500 1 O O30 1 0.80694500 0.23505200 0.05234900 1 O O31 1 0.90565300 0.05234900 0.23505200 1 O O32 1 0.19765100 0.34434700 0.44305500 1 O O33 1 0.01494800 0.44305500 0.34434700 1 O O34 1 0.05854900 0.10051600 0.57888400 1 O O35 1 0.26205000 0.57888400 0.10051600 1 O O36 1 0.67111600 0.98795000 0.19145100 1 O O37 1 0.14948400 0.19145100 0.98795000 1 O O38 1 0.18470300 0.10363300 0.61765900 1 O O39 1 0.09400500 0.61765900 0.10363300 1 O O40 1 0.63234100 0.15599500 0.06529700 1 O O41 1 0.14636700 0.06529700 0.15599500 1 " 510080,mp-510080,False,0.13072120549998445,-1.5763752515000007,2002,"# generated using pymatgen data_Fe2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17271100 _cell_length_b 5.32473500 _cell_length_c 7.52444100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2O3 _chemical_formula_sum 'Fe8 O12' _cell_volume 207.24805097 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.24834500 0.53137200 0.11203000 1 Fe Fe1 1 0.25165500 0.03137200 0.38797000 1 Fe Fe2 1 0.25165500 0.46862800 0.61203000 1 Fe Fe3 1 0.24834500 0.96862800 0.88797000 1 Fe Fe4 1 0.75165500 0.46862800 0.88797000 1 Fe Fe5 1 0.74834500 0.96862800 0.61203000 1 Fe Fe6 1 0.74834500 0.53137200 0.38797000 1 Fe Fe7 1 0.75165500 0.03137200 0.11203000 1 O O8 1 0.39272100 0.60306500 0.84668700 1 O O9 1 0.10727900 0.10306500 0.65331300 1 O O10 1 0.10727900 0.39693500 0.34668700 1 O O11 1 0.39272100 0.89693500 0.15331300 1 O O12 1 0.60727900 0.39693500 0.15331300 1 O O13 1 0.89272100 0.89693500 0.34668700 1 O O14 1 0.89272100 0.60306500 0.65331300 1 O O15 1 0.60727900 0.10306500 0.84668700 1 O O16 1 0.95191000 0.75000000 0.00000000 1 O O17 1 0.54809000 0.25000000 0.50000000 1 O O18 1 0.04809000 0.25000000 0.00000000 1 O O19 1 0.45191000 0.75000000 0.50000000 1 " 21601,mp-21601,False,0.0,-0.4383734823076931,2002,"# generated using pymatgen data_Tb(SiNi5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.17212100 _cell_length_b 8.17212100 _cell_length_c 4.67192400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(SiNi5)2 _chemical_formula_sum 'Tb2 Si4 Ni20' _cell_volume 312.00772443 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.00000000 0.77929800 1 Tb Tb1 1 0.00000000 0.50000000 0.22070200 1 Si Si2 1 0.75000000 0.75000000 0.50000000 1 Si Si3 1 0.25000000 0.25000000 0.50000000 1 Si Si4 1 0.75000000 0.25000000 0.50000000 1 Si Si5 1 0.25000000 0.75000000 0.50000000 1 Ni Ni6 1 0.25000000 0.25000000 0.00000000 1 Ni Ni7 1 0.25000000 0.75000000 0.00000000 1 Ni Ni8 1 0.50000000 0.22416800 0.27140900 1 Ni Ni9 1 0.75000000 0.75000000 0.00000000 1 Ni Ni10 1 0.75000000 0.25000000 0.00000000 1 Ni Ni11 1 0.50000000 0.77583200 0.27140900 1 Ni Ni12 1 0.35310700 0.50000000 0.23835500 1 Ni Ni13 1 0.00000000 0.14689300 0.23835500 1 Ni Ni14 1 0.00000000 0.85310700 0.23835500 1 Ni Ni15 1 0.64689300 0.50000000 0.23835500 1 Ni Ni16 1 0.14689300 0.00000000 0.76164500 1 Ni Ni17 1 0.85310700 0.00000000 0.76164500 1 Ni Ni18 1 0.50000000 0.35310700 0.76164500 1 Ni Ni19 1 0.50000000 0.64689300 0.76164500 1 Ni Ni20 1 0.77583200 0.50000000 0.72859100 1 Ni Ni21 1 0.00000000 0.72416800 0.72859100 1 Ni Ni22 1 0.00000000 0.27583200 0.72859100 1 Ni Ni23 1 0.22416800 0.50000000 0.72859100 1 Ni Ni24 1 0.72416800 0.00000000 0.27140900 1 Ni Ni25 1 0.27583200 0.00000000 0.27140900 1 " 16884,mp-16884,False,0.0,-1.3235291658380681,2002,"# generated using pymatgen data_RbEr2Cu3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.55391108 _cell_length_b 7.55391108 _cell_length_c 17.05048100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.44046444 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbEr2Cu3Se5 _chemical_formula_sum 'Rb2 Er4 Cu6 Se10' _cell_volume 509.21480797 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.43909300 0.56090700 0.25000000 1 Rb Rb1 1 0.56090700 0.43909300 0.75000000 1 Er Er2 1 0.69201000 0.30799000 0.09220700 1 Er Er3 1 0.30799000 0.69201000 0.90779300 1 Er Er4 1 0.30799000 0.69201000 0.59220700 1 Er Er5 1 0.69201000 0.30799000 0.40779300 1 Cu Cu6 1 0.91562100 0.08437900 0.02984800 1 Cu Cu7 1 0.08437900 0.91562100 0.97015200 1 Cu Cu8 1 0.08437900 0.91562100 0.52984800 1 Cu Cu9 1 0.91562100 0.08437900 0.47015200 1 Cu Cu10 1 0.15852000 0.84148000 0.25000000 1 Cu Cu11 1 0.84148000 0.15852000 0.75000000 1 Se Se12 1 0.93954000 0.06046000 0.88378600 1 Se Se13 1 0.06046000 0.93954000 0.11621400 1 Se Se14 1 0.06046000 0.93954000 0.38378600 1 Se Se15 1 0.93954000 0.06046000 0.61621400 1 Se Se16 1 0.25489400 0.74510600 0.75000000 1 Se Se17 1 0.74510600 0.25489400 0.25000000 1 Se Se18 1 0.66713600 0.33286400 0.92857100 1 Se Se19 1 0.33286400 0.66713600 0.07142900 1 Se Se20 1 0.33286400 0.66713600 0.42857100 1 Se Se21 1 0.66713600 0.33286400 0.57142900 1 " 18701,mp-18701,False,0.0,-2.6245319971111116,2002,"# generated using pymatgen data_Ba3YRu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.96212277 _cell_length_b 5.96212277 _cell_length_c 14.61735600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000853 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3YRu2O9 _chemical_formula_sum 'Ba6 Y2 Ru4 O18' _cell_volume 449.98832655 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33333300 0.66666700 0.59463500 1 Ba Ba1 1 0.66666700 0.33333300 0.09463500 1 Ba Ba2 1 0.66666700 0.33333300 0.40536500 1 Ba Ba3 1 0.33333300 0.66666700 0.90536500 1 Ba Ba4 1 0.00000000 0.00000000 0.75000000 1 Ba Ba5 1 0.00000000 0.00000000 0.25000000 1 Y Y6 1 0.00000000 0.00000000 0.00000000 1 Y Y7 1 0.00000000 0.00000000 0.50000000 1 Ru Ru8 1 0.66666700 0.33333300 0.66439900 1 Ru Ru9 1 0.33333300 0.66666700 0.16439900 1 Ru Ru10 1 0.66666700 0.33333300 0.83560100 1 Ru Ru11 1 0.33333300 0.66666700 0.33560100 1 O O12 1 0.17622600 0.82377400 0.08834800 1 O O13 1 0.17622600 0.35245300 0.08834800 1 O O14 1 0.64754700 0.82377400 0.08834800 1 O O15 1 0.35245300 0.17622600 0.58834800 1 O O16 1 0.82377400 0.64754700 0.91165200 1 O O17 1 0.82377400 0.17622600 0.58834800 1 O O18 1 0.82377400 0.64754700 0.58834800 1 O O19 1 0.17622600 0.82377400 0.41165200 1 O O20 1 0.64754700 0.82377400 0.41165200 1 O O21 1 0.35245300 0.17622600 0.91165200 1 O O22 1 0.82377400 0.17622600 0.91165200 1 O O23 1 0.17622600 0.35245300 0.41165200 1 O O24 1 0.49011100 0.98022200 0.25000000 1 O O25 1 0.50988900 0.49011100 0.75000000 1 O O26 1 0.98022200 0.49011100 0.75000000 1 O O27 1 0.01977800 0.50988900 0.25000000 1 O O28 1 0.49011100 0.50988900 0.25000000 1 O O29 1 0.50988900 0.01977800 0.75000000 1 " 560104,mp-560104,False,0.0,-2.760187572604166,2002,"# generated using pymatgen data_LiTaGeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18259200 _cell_length_b 7.60534700 _cell_length_c 7.68250440 _cell_angle_alpha 60.33913877 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTaGeO5 _chemical_formula_sum 'Li4 Ta4 Ge4 O20' _cell_volume 415.44870687 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.55885100 0.70906000 0.74977500 1 Li Li1 1 0.44114900 0.29094000 0.25022500 1 Li Li2 1 0.05885100 0.79094000 0.25022500 1 Li Li3 1 0.94114900 0.20906000 0.74977500 1 Ta Ta4 1 0.74207700 0.00735400 0.25059000 1 Ta Ta5 1 0.24207700 0.49264600 0.74941000 1 Ta Ta6 1 0.75792300 0.50735400 0.25059000 1 Ta Ta7 1 0.25792300 0.99264600 0.74941000 1 Ge Ge8 1 0.88899700 0.75700100 0.74971400 1 Ge Ge9 1 0.61100300 0.25700100 0.74971400 1 Ge Ge10 1 0.11100300 0.24299900 0.25028600 1 Ge Ge11 1 0.38899700 0.74299900 0.25028600 1 O O12 1 0.48752900 0.44819500 0.74814700 1 O O13 1 0.98752900 0.05180500 0.25185300 1 O O14 1 0.98594500 0.43173200 0.25119100 1 O O15 1 0.25278100 0.34984700 0.05086900 1 O O16 1 0.68224100 0.25199600 0.24911500 1 O O17 1 0.01405500 0.56826800 0.74880900 1 O O18 1 0.81775900 0.75199600 0.24911500 1 O O19 1 0.31775900 0.74800400 0.75088500 1 O O20 1 0.75389500 0.34875600 0.55159100 1 O O21 1 0.51405500 0.93173200 0.25119100 1 O O22 1 0.48594500 0.06826800 0.74880900 1 O O23 1 0.24721900 0.84984700 0.05086900 1 O O24 1 0.01247100 0.94819500 0.74814700 1 O O25 1 0.18224100 0.24800400 0.75088500 1 O O26 1 0.25389500 0.15124400 0.44840900 1 O O27 1 0.75278100 0.15015300 0.94913100 1 O O28 1 0.51247100 0.55180500 0.25185300 1 O O29 1 0.74721900 0.65015300 0.94913100 1 O O30 1 0.24610500 0.65124400 0.44840900 1 O O31 1 0.74610500 0.84875600 0.55159100 1 " 19315,mp-19315,False,0.0,-2.7684668011264364,2002,"# generated using pymatgen data_Sr2MnWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74659981 _cell_length_b 8.12984601 _cell_length_c 5.79004100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.07632159 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MnWO6 _chemical_formula_sum 'Sr4 Mn2 W2 O12' _cell_volume 270.50452054 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00603400 0.25074200 0.03216600 1 Sr Sr1 1 0.49396600 0.24925800 0.53216600 1 Sr Sr2 1 0.50603400 0.75074200 0.46783400 1 Sr Sr3 1 0.99396600 0.74925800 0.96783400 1 Mn Mn4 1 0.50000000 0.00000000 0.00000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 W W6 1 0.00000000 0.00000000 0.50000000 1 W W7 1 0.50000000 0.50000000 0.00000000 1 O O8 1 0.30094400 0.46204400 0.27015500 1 O O9 1 0.19905600 0.03795600 0.77015500 1 O O10 1 0.69905600 0.53795600 0.72984500 1 O O11 1 0.80094400 0.96204400 0.22984500 1 O O12 1 0.76936700 0.53443300 0.20184100 1 O O13 1 0.73063300 0.96556700 0.70184100 1 O O14 1 0.23063300 0.46556700 0.79815900 1 O O15 1 0.26936700 0.03443300 0.29815900 1 O O16 1 0.43103800 0.73550700 0.01715000 1 O O17 1 0.06896200 0.76449300 0.51715000 1 O O18 1 0.56896200 0.26449300 0.98285000 1 O O19 1 0.93103800 0.23550700 0.48285000 1 " 510073,mp-510073,False,0.0,-0.517152525416666,2002,"# generated using pymatgen data_RbLi(H2N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.87830800 _cell_length_b 7.88232800 _cell_length_c 11.72569300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbLi(H2N)2 _chemical_formula_sum 'Rb4 Li4 H16 N8' _cell_volume 358.45555764 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.37450800 0.75856900 1 Rb Rb1 1 0.25000000 0.62549200 0.24143100 1 Rb Rb2 1 0.75000000 0.87450800 0.74143100 1 Rb Rb3 1 0.25000000 0.12549200 0.25856900 1 Li Li4 1 0.75000000 0.11344600 0.49750400 1 Li Li5 1 0.25000000 0.88655400 0.50249600 1 Li Li6 1 0.75000000 0.61344600 0.00249600 1 Li Li7 1 0.25000000 0.38655400 0.99750400 1 H H8 1 0.75000000 0.37516300 0.17540500 1 H H9 1 0.25000000 0.62483700 0.82459500 1 H H10 1 0.75000000 0.87516300 0.32459500 1 H H11 1 0.25000000 0.12483700 0.67540500 1 H H12 1 0.75000000 0.25811300 0.06247400 1 H H13 1 0.25000000 0.74188700 0.93752600 1 H H14 1 0.75000000 0.75811300 0.43752600 1 H H15 1 0.25000000 0.24188700 0.56247400 1 H H16 1 0.54525600 0.39474600 0.42627600 1 H H17 1 0.04525600 0.60525400 0.57372400 1 H H18 1 0.95474400 0.89474600 0.07372400 1 H H19 1 0.45474400 0.10525400 0.92627600 1 H H20 1 0.45474400 0.60525400 0.57372400 1 H H21 1 0.95474400 0.39474600 0.42627600 1 H H22 1 0.04525600 0.10525400 0.92627600 1 H H23 1 0.54525600 0.89474600 0.07372400 1 N N24 1 0.75000000 0.38329000 0.08756400 1 N N25 1 0.25000000 0.61671000 0.91243600 1 N N26 1 0.75000000 0.88329000 0.41243600 1 N N27 1 0.25000000 0.11671000 0.58756400 1 N N28 1 0.75000000 0.33369000 0.38793700 1 N N29 1 0.25000000 0.66631000 0.61206300 1 N N30 1 0.75000000 0.83369000 0.11206300 1 N N31 1 0.25000000 0.16631000 0.88793700 1 " 510070,mp-510070,False,0.001769689659104401,-2.2939775386363626,2002,"# generated using pymatgen data_Sr3NiRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72485952 _cell_length_b 6.72235650 _cell_length_c 6.72509050 _cell_angle_alpha 92.17688214 _cell_angle_beta 92.17349031 _cell_angle_gamma 92.16588047 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3NiRhO6 _chemical_formula_sum 'Sr6 Ni2 Rh2 O12' _cell_volume 303.34813624 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.61510100 0.88486300 0.25011500 1 Sr Sr1 1 0.25000900 0.61509900 0.88482400 1 Sr Sr2 1 0.88485000 0.25001600 0.61509500 1 Sr Sr3 1 0.38490100 0.11513700 0.74988400 1 Sr Sr4 1 0.74999300 0.38489900 0.11517700 1 Sr Sr5 1 0.11515000 0.74998400 0.38490500 1 Ni Ni6 1 0.25001700 0.25000600 0.25003200 1 Ni Ni7 1 0.74998300 0.74999500 0.74996900 1 Rh Rh8 1 0.99999400 0.99999200 0.99999000 1 Rh Rh9 1 0.50000200 0.49999800 0.50000900 1 O O10 1 0.28837000 0.96424600 0.08946600 1 O O11 1 0.08958600 0.28836500 0.96425400 1 O O12 1 0.96424200 0.08952500 0.28844100 1 O O13 1 0.53570600 0.21164500 0.41042000 1 O O14 1 0.41049500 0.53573800 0.21170700 1 O O15 1 0.21164900 0.41050700 0.53573000 1 O O16 1 0.71163200 0.03575200 0.91053900 1 O O17 1 0.91041400 0.71163900 0.03574800 1 O O18 1 0.03575800 0.91047400 0.71155900 1 O O19 1 0.46429100 0.78835600 0.58958000 1 O O20 1 0.58950500 0.46426600 0.78828700 1 O O21 1 0.78835300 0.58949500 0.46426900 1 " 1203032,mp-1203032,False,0.0291815289865065,-1.8546910344734382,2002,"# generated using pymatgen data_Mn7(AsO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57091418 _cell_length_b 8.45321221 _cell_length_c 9.95358825 _cell_angle_alpha 106.35802449 _cell_angle_beta 107.89025094 _cell_angle_gamma 100.29635704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn7(AsO4)6 _chemical_formula_sum 'Mn7 As6 O24' _cell_volume 483.07353608 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.00000000 1 Mn Mn1 1 0.61479600 0.04423300 0.88368400 1 Mn Mn2 1 0.38520400 0.95576700 0.11631600 1 Mn Mn3 1 0.27671500 0.31641800 0.28427000 1 Mn Mn4 1 0.72328500 0.68358200 0.71573000 1 Mn Mn5 1 0.05641700 0.21954900 0.52340900 1 Mn Mn6 1 0.94358300 0.78045100 0.47659100 1 As As7 1 0.77480600 0.36972700 0.22727700 1 As As8 1 0.22519400 0.63027300 0.77272300 1 As As9 1 0.91277800 0.92107800 0.17249500 1 As As10 1 0.08722200 0.07892200 0.82750500 1 As As11 1 0.60932500 0.26630400 0.63030300 1 As As12 1 0.39067500 0.73369600 0.36969700 1 O O13 1 0.67919700 0.97675900 0.08214600 1 O O14 1 0.32080300 0.02324100 0.91785400 1 O O15 1 0.89326300 0.71669600 0.08375100 1 O O16 1 0.10673700 0.28330400 0.91624900 1 O O17 1 0.00027500 0.32037100 0.33737300 1 O O18 1 0.99972500 0.67962900 0.66262700 1 O O19 1 0.36232700 0.27687200 0.50229100 1 O O20 1 0.63767300 0.72312800 0.49770900 1 O O21 1 0.85879700 0.94569500 0.83674700 1 O O22 1 0.14120300 0.05430500 0.16325300 1 O O23 1 0.77301200 0.31410700 0.04657600 1 O O24 1 0.22698800 0.68589300 0.95342400 1 O O25 1 0.53942700 0.11986400 0.70538300 1 O O26 1 0.46057300 0.88013600 0.29461700 1 O O27 1 0.95057200 0.97590900 0.36178400 1 O O28 1 0.04942800 0.02409100 0.63821600 1 O O29 1 0.46843600 0.74440600 0.77016400 1 O O30 1 0.53156400 0.25559400 0.22983600 1 O O31 1 0.74221400 0.46959100 0.77182800 1 O O32 1 0.25778600 0.53040900 0.22817200 1 O O33 1 0.75797500 0.21829000 0.51839300 1 O O34 1 0.24202500 0.78171000 0.48160600 1 O O35 1 0.19857300 0.41588900 0.70746600 1 O O36 1 0.80142700 0.58411100 0.29253400 1 " 16605,mp-16605,False,0.0,-3.634589795000001,2002,"# generated using pymatgen data_Sr2TmTaO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89135900 _cell_length_b 5.82650100 _cell_length_c 10.09925851 _cell_angle_alpha 54.93261699 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TmTaO6 _chemical_formula_sum 'Sr4 Tm2 Ta2 O12' _cell_volume 283.73913452 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.03321700 0.24249700 0.74974500 1 Sr Sr1 1 0.53321700 0.75750300 0.75025500 1 Sr Sr2 1 0.46678300 0.24249700 0.24974500 1 Sr Sr3 1 0.96678300 0.75750300 0.25025500 1 Tm Tm4 1 0.50000000 0.50000000 0.50000000 1 Tm Tm5 1 0.00000000 0.50000000 0.00000000 1 Ta Ta6 1 0.00000000 0.00000000 0.50000000 1 Ta Ta7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.02083300 0.31372400 0.26304300 1 O O9 1 0.52083300 0.68627600 0.23695700 1 O O10 1 0.97916700 0.68627600 0.73695700 1 O O11 1 0.47916700 0.31372400 0.76304300 1 O O12 1 0.72658300 0.84177500 0.45781900 1 O O13 1 0.22658300 0.15822500 0.04218100 1 O O14 1 0.27341700 0.15822500 0.54218100 1 O O15 1 0.77341700 0.84177500 0.95781900 1 O O16 1 0.29744400 0.76654200 0.96080500 1 O O17 1 0.79744400 0.23345800 0.53919500 1 O O18 1 0.70255600 0.23345800 0.03919500 1 O O19 1 0.20255600 0.76654200 0.46080500 1 " 557580,mp-557580,False,0.18568708384479748,-0.18894157810185183,2002,"# generated using pymatgen data_CdHg4C6S6(Br2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.24002789 _cell_length_b 12.39695364 _cell_length_c 10.00049776 _cell_angle_alpha 85.04045818 _cell_angle_beta 54.13516413 _cell_angle_gamma 40.82437769 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHg4C6S6(Br2N3)2 _chemical_formula_sum 'Cd1 Hg4 C6 S6 Br4 N6' _cell_volume 739.79234862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.01516900 0.98483100 0.98483100 1 Hg Hg1 1 0.18199400 0.43563100 0.52237800 1 Hg Hg2 1 0.56436900 0.81800600 0.14000400 1 Hg Hg3 1 0.47762200 0.14000400 0.81800600 1 Hg Hg4 1 0.85999600 0.52237800 0.43563100 1 C C5 1 0.67458400 0.47440500 0.07233400 1 C C6 1 0.52559500 0.32541600 0.22132300 1 C C7 1 0.77867700 0.07233400 0.47440500 1 C C8 1 0.24150200 0.53385300 0.75849800 1 C C9 1 0.46614700 0.75849800 0.53385300 1 C C10 1 0.92766600 0.22132300 0.32541600 1 S S11 1 0.46151600 0.72542300 0.16602000 1 S S12 1 0.27457700 0.53848400 0.35295900 1 S S13 1 0.83398000 0.35295900 0.53848400 1 S S14 1 0.30436200 0.35054500 0.69563800 1 S S15 1 0.64945500 0.69563800 0.35054500 1 S S16 1 0.64704100 0.16602000 0.72542300 1 Br Br17 1 0.39216700 0.01268000 0.91502100 1 Br Br18 1 0.08497900 0.31986800 0.60783300 1 Br Br19 1 0.98732000 0.60783300 0.31986800 1 Br Br20 1 0.68013200 0.91502100 0.01268000 1 N N21 1 0.19772800 0.66380200 0.80227200 1 N N22 1 0.82260500 0.29527100 0.00586500 1 N N23 1 0.99413500 0.12374200 0.17739500 1 N N24 1 0.87625800 0.00586500 0.29527100 1 N N25 1 0.33619800 0.80227200 0.66380200 1 N N26 1 0.70472900 0.17739500 0.12374200 1 " 1203003,mp-1203003,False,0.0012281338461530567,-2.1265792080293986,2002,"# generated using pymatgen data_CsB5(H2O3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.26113598 _cell_length_b 7.26113598 _cell_length_c 11.94602918 _cell_angle_alpha 91.78228200 _cell_angle_beta 91.78228200 _cell_angle_gamma 106.38020720 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsB5(H2O3)4 _chemical_formula_sum 'Cs2 B10 H16 O24' _cell_volume 603.46448357 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.71935900 0.28064100 0.75000000 1 Cs Cs1 1 0.28064100 0.71935900 0.25000000 1 B B2 1 0.78304700 0.21695300 0.25000000 1 B B3 1 0.21695300 0.78304700 0.75000000 1 B B4 1 0.99009300 0.25525900 0.42556400 1 B B5 1 0.74474100 0.00990700 0.07443600 1 B B6 1 0.00990700 0.74474100 0.57443600 1 B B7 1 0.25525900 0.99009300 0.92556400 1 B B8 1 0.65316300 0.22677200 0.44152800 1 B B9 1 0.77322800 0.34683700 0.05847200 1 B B10 1 0.34683700 0.77322800 0.55847200 1 B B11 1 0.22677200 0.65316300 0.94152800 1 H H12 1 0.20165400 0.39548400 0.74933100 1 H H13 1 0.60451600 0.79834600 0.75066900 1 H H14 1 0.79834600 0.60451600 0.25066900 1 H H15 1 0.39548400 0.20165400 0.24933100 1 H H16 1 0.19582200 0.17329700 0.74361400 1 H H17 1 0.82670300 0.80417800 0.75638600 1 H H18 1 0.80417800 0.82670300 0.25638600 1 H H19 1 0.17329700 0.19582200 0.24361400 1 H H20 1 0.16001000 0.27611200 0.56206300 1 H H21 1 0.72388800 0.83999000 0.93793700 1 H H22 1 0.83999000 0.72388800 0.43793700 1 H H23 1 0.27611200 0.16001000 0.06206300 1 H H24 1 0.38709400 0.23655000 0.48003400 1 H H25 1 0.76345000 0.61290600 0.01996600 1 H H26 1 0.61290600 0.76345000 0.51996600 1 H H27 1 0.23655000 0.38709400 0.98003400 1 O O28 1 0.83317300 0.24051800 0.49161600 1 O O29 1 0.75948200 0.16682700 0.00838400 1 O O30 1 0.16682700 0.75948200 0.50838400 1 O O31 1 0.24051800 0.83317300 0.99161600 1 O O32 1 0.62666000 0.21129900 0.32714300 1 O O33 1 0.78870100 0.37334000 0.17285700 1 O O34 1 0.37334000 0.78870100 0.67285700 1 O O35 1 0.21129900 0.62666000 0.82714300 1 O O36 1 0.97366800 0.25488600 0.31105200 1 O O37 1 0.74511400 0.02633200 0.18894800 1 O O38 1 0.02633200 0.74511400 0.68894800 1 O O39 1 0.25488600 0.97366800 0.81105200 1 O O40 1 0.16593900 0.27479900 0.47814100 1 O O41 1 0.72520100 0.83406100 0.02185900 1 O O42 1 0.83406100 0.72520100 0.52185900 1 O O43 1 0.27479900 0.16593900 0.97814100 1 O O44 1 0.51271000 0.23221900 0.51333600 1 O O45 1 0.76778100 0.48729000 0.98666400 1 O O46 1 0.48729000 0.76778100 0.48666400 1 O O47 1 0.23221900 0.51271000 0.01333600 1 O O48 1 0.15338900 0.27340200 0.70449900 1 O O49 1 0.72659800 0.84661100 0.79550100 1 O O50 1 0.84661100 0.72659800 0.29550100 1 O O51 1 0.27340200 0.15338900 0.20449900 1 " 727023,mp-727023,False,0.14201349006411412,-2.4876999487820513,2002,"# generated using pymatgen data_Be(BO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34357000 _cell_length_b 7.34249300 _cell_length_c 19.29521242 _cell_angle_alpha 70.07815690 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be(BO2)4 _chemical_formula_sum 'Be4 B16 O32' _cell_volume 578.55001880 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.40220800 0.62185000 0.74064900 1 Be Be1 1 0.09779200 0.62185000 0.24064900 1 Be Be2 1 0.59779200 0.37815000 0.25935100 1 Be Be3 1 0.90220800 0.37815000 0.75935100 1 B B4 1 0.08388800 0.78379600 0.35163000 1 B B5 1 0.41611200 0.78379600 0.85163000 1 B B6 1 0.91611200 0.21620400 0.64837000 1 B B7 1 0.58388800 0.21620400 0.14837000 1 B B8 1 0.58118100 0.68040900 0.30521400 1 B B9 1 0.91881900 0.68040900 0.80521400 1 B B10 1 0.41881900 0.31959100 0.69478600 1 B B11 1 0.08118100 0.31959100 0.19478600 1 B B12 1 0.86983400 0.76518500 0.47430200 1 B B13 1 0.63016600 0.76518500 0.97430200 1 B B14 1 0.13016600 0.23481500 0.52569800 1 B B15 1 0.36983400 0.23481500 0.02569800 1 B B16 1 0.78256700 0.05145200 0.37247900 1 B B17 1 0.71743300 0.05145200 0.87247900 1 B B18 1 0.21743300 0.94854800 0.62752100 1 B B19 1 0.28256700 0.94854800 0.12752100 1 O O20 1 0.99211500 0.98971300 0.33073700 1 O O21 1 0.50788500 0.98971300 0.83073700 1 O O22 1 0.00788500 0.01028700 0.66926300 1 O O23 1 0.49211500 0.01028700 0.16926300 1 O O24 1 0.01199900 0.68007200 0.42950500 1 O O25 1 0.48800100 0.68007200 0.92950500 1 O O26 1 0.98800100 0.31992800 0.57049500 1 O O27 1 0.51199900 0.31992800 0.07049500 1 O O28 1 0.76223000 0.95525700 0.44788900 1 O O29 1 0.73777000 0.95525700 0.94788900 1 O O30 1 0.23777000 0.04474300 0.55211100 1 O O31 1 0.26223000 0.04474300 0.05211100 1 O O32 1 0.44479100 0.56676600 0.27021900 1 O O33 1 0.05520900 0.56676600 0.77021900 1 O O34 1 0.55520900 0.43323400 0.72978100 1 O O35 1 0.94479100 0.43323400 0.22978100 1 O O36 1 0.60313500 0.20263400 0.33571000 1 O O37 1 0.89686500 0.20263400 0.83571000 1 O O38 1 0.39686500 0.79736600 0.66429000 1 O O39 1 0.10313500 0.79736600 0.16429000 1 O O40 1 0.90523700 0.69018600 0.30431700 1 O O41 1 0.59476300 0.69018600 0.80431700 1 O O42 1 0.09476300 0.30981400 0.69568300 1 O O43 1 0.40523700 0.30981400 0.19568300 1 O O44 1 0.41167900 0.77876800 0.33992400 1 O O45 1 0.08832100 0.77876800 0.83992400 1 O O46 1 0.58832100 0.22123200 0.66007600 1 O O47 1 0.91167900 0.22123200 0.16007600 1 O O48 1 0.82316200 0.66433100 0.54796500 1 O O49 1 0.67683800 0.66433100 0.04796500 1 O O50 1 0.17683800 0.33566900 0.45203500 1 O O51 1 0.32316200 0.33566900 0.95203500 1 " 556298,mp-556298,False,0.03125650521739054,-1.357433731304348,2002,"# generated using pymatgen data_SiH12C2(NF3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40660000 _cell_length_b 7.30953100 _cell_length_c 9.48400100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH12C2(NF3)2 _chemical_formula_sum 'Si2 H24 C4 N4 F12' _cell_volume 444.12857136 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.50000000 0.50000000 0.50000000 1 Si Si1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.87002100 0.65831400 0.63273300 1 H H3 1 0.13931800 0.50131400 0.14086600 1 H H4 1 0.86068200 0.49868600 0.85913400 1 H H5 1 0.63931800 0.99868600 0.64086600 1 H H6 1 0.13931800 0.49868600 0.85913400 1 H H7 1 0.36068200 0.00131400 0.35913400 1 H H8 1 0.12997900 0.65831400 0.63273300 1 H H9 1 0.87002100 0.34168600 0.36726700 1 H H10 1 0.36068200 0.99868600 0.64086600 1 H H11 1 0.86068200 0.50131400 0.14086600 1 H H12 1 0.37002100 0.15831400 0.86726700 1 H H13 1 0.62997900 0.84168600 0.13273300 1 H H14 1 0.50000000 0.12896400 0.22802200 1 H H15 1 0.63931800 0.00131400 0.35913400 1 H H16 1 0.00000000 0.77926700 0.75568900 1 H H17 1 0.00000000 0.22073300 0.24431100 1 H H18 1 0.12997900 0.34168600 0.36726700 1 H H19 1 0.62997900 0.15831400 0.86726700 1 H H20 1 0.00000000 0.62896400 0.27197800 1 H H21 1 0.50000000 0.72073300 0.25568900 1 H H22 1 0.00000000 0.37103600 0.72802200 1 H H23 1 0.50000000 0.27926700 0.74431100 1 H H24 1 0.37002100 0.84168600 0.13273300 1 H H25 1 0.50000000 0.87103600 0.77197800 1 C C26 1 0.50000000 0.99481100 0.70722500 1 C C27 1 0.50000000 0.00518900 0.29277500 1 C C28 1 0.00000000 0.50518900 0.20722500 1 C C29 1 0.00000000 0.49481100 0.79277500 1 N N30 1 0.50000000 0.84220600 0.19870000 1 N N31 1 0.00000000 0.65779400 0.69870000 1 N N32 1 0.00000000 0.34220600 0.30130000 1 N N33 1 0.50000000 0.15779400 0.80130000 1 F F34 1 0.50000000 0.51156400 0.68128500 1 F F35 1 0.00000000 0.01156400 0.81871500 1 F F36 1 0.30950800 0.66608700 0.49262100 1 F F37 1 0.50000000 0.48843600 0.31871500 1 F F38 1 0.30950800 0.33391300 0.50737900 1 F F39 1 0.69049200 0.33391300 0.50737900 1 F F40 1 0.19049200 0.16608700 0.00737900 1 F F41 1 0.80950800 0.16608700 0.00737900 1 F F42 1 0.69049200 0.66608700 0.49262100 1 F F43 1 0.80950800 0.83391300 0.99262100 1 F F44 1 0.00000000 0.98843600 0.18128500 1 F F45 1 0.19049200 0.83391300 0.99262100 1 " 555071,mp-555071,False,0.06065550343749937,-1.0056187550000004,2002,"# generated using pymatgen data_BrN(OF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90705700 _cell_length_b 5.92798200 _cell_length_c 14.22465300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BrN(OF2)2 _chemical_formula_sum 'Br4 N4 O8 F16' _cell_volume 498.10364379 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Br Br0 1 0.25000000 0.66786900 0.35361700 1 Br Br1 1 0.75000000 0.83213100 0.85361700 1 Br Br2 1 0.25000000 0.16786900 0.14638300 1 Br Br3 1 0.75000000 0.33213100 0.64638300 1 N N4 1 0.25000000 0.44002200 0.84949600 1 N N5 1 0.25000000 0.94002200 0.65050400 1 N N6 1 0.75000000 0.05997800 0.34949600 1 N N7 1 0.75000000 0.55997800 0.15050400 1 O O8 1 0.25000000 0.45314500 0.42200600 1 O O9 1 0.75000000 0.72671000 0.11536100 1 O O10 1 0.25000000 0.27329000 0.88463900 1 O O11 1 0.75000000 0.04685500 0.92200600 1 O O12 1 0.75000000 0.22671000 0.38463900 1 O O13 1 0.25000000 0.77329000 0.61536100 1 O O14 1 0.25000000 0.95314500 0.07799400 1 O O15 1 0.75000000 0.54685500 0.57799400 1 F F16 1 0.48266000 0.54052400 0.26928200 1 F F17 1 0.02311800 0.83189800 0.42350000 1 F F18 1 0.52311800 0.16810200 0.57650000 1 F F19 1 0.47688200 0.33189800 0.07650000 1 F F20 1 0.52311800 0.66810200 0.92350000 1 F F21 1 0.01734000 0.54052400 0.26928200 1 F F22 1 0.98266000 0.45947600 0.73071800 1 F F23 1 0.48266000 0.04052400 0.23071800 1 F F24 1 0.02311800 0.33189800 0.07650000 1 F F25 1 0.01734000 0.04052400 0.23071800 1 F F26 1 0.98266000 0.95947600 0.76928200 1 F F27 1 0.97688200 0.16810200 0.57650000 1 F F28 1 0.97688200 0.66810200 0.92350000 1 F F29 1 0.47688200 0.83189800 0.42350000 1 F F30 1 0.51734000 0.45947600 0.73071800 1 F F31 1 0.51734000 0.95947600 0.76928200 1 " 1066774,mp-1066774,False,1.446067715625,1.446067715625,2002,"# generated using pymatgen data_Rb3Os _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69571400 _cell_length_b 5.69571400 _cell_length_c 5.69571400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3Os _chemical_formula_sum 'Rb3 Os1' _cell_volume 184.77555762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.50000000 0.50000000 1 Rb Rb1 1 0.50000000 0.50000000 0.00000000 1 Rb Rb2 1 0.50000000 0.00000000 0.50000000 1 Os Os3 1 0.00000000 0.00000000 0.00000000 1 " 680674,mp-680674,False,0.0011559885714289564,-1.6055168450923643,2002,"# generated using pymatgen data_Cs3Bi2Br9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18539521 _cell_length_b 8.18539521 _cell_length_c 20.25357060 _cell_angle_alpha 89.28646804 _cell_angle_beta 89.28646804 _cell_angle_gamma 60.16683726 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Bi2Br9 _chemical_formula_sum 'Cs6 Bi4 Br18' _cell_volume 1177.04813224 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.67375500 0.65712500 0.16770700 1 Cs Cs1 1 0.00000000 0.00000000 0.00000000 1 Cs Cs2 1 0.34287500 0.32624500 0.33229300 1 Cs Cs3 1 0.00000000 0.00000000 0.50000000 1 Cs Cs4 1 0.65712500 0.67375500 0.66770700 1 Cs Cs5 1 0.32624500 0.34287500 0.83229300 1 Bi Bi6 1 0.67377700 0.66315200 0.40717400 1 Bi Bi7 1 0.33684800 0.32622300 0.09282600 1 Bi Bi8 1 0.66315200 0.67377700 0.90717400 1 Bi Bi9 1 0.32622300 0.33684800 0.59282600 1 Br Br10 1 0.16382900 0.66581400 0.66424500 1 Br Br11 1 0.82320400 0.34911500 0.83354100 1 Br Br12 1 0.00000000 0.50000000 0.50000000 1 Br Br13 1 0.66581400 0.16382900 0.16424500 1 Br Br14 1 0.14968800 0.18924700 0.66978600 1 Br Br15 1 0.81075300 0.85031200 0.83021400 1 Br Br16 1 0.00000000 0.50000000 0.00000000 1 Br Br17 1 0.85031200 0.81075300 0.33021400 1 Br Br18 1 0.33418600 0.83617100 0.83575500 1 Br Br19 1 0.83617100 0.33418600 0.33575500 1 Br Br20 1 0.50000000 0.50000000 0.00000000 1 Br Br21 1 0.34911500 0.82320400 0.33354100 1 Br Br22 1 0.65088500 0.17679600 0.66645900 1 Br Br23 1 0.17679600 0.65088500 0.16645900 1 Br Br24 1 0.50000000 0.00000000 0.00000000 1 Br Br25 1 0.18924700 0.14968800 0.16978600 1 Br Br26 1 0.50000000 0.00000000 0.50000000 1 Br Br27 1 0.50000000 0.50000000 0.50000000 1 " 510252,mp-510252,False,0.07248957892855756,-1.5701581096428572,2002,"# generated using pymatgen data_Fe3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04535600 _cell_length_b 6.09708100 _cell_length_c 8.57602600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3O4 _chemical_formula_sum 'Fe12 O16' _cell_volume 316.10395850 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.75000000 0.12720600 1 Fe Fe1 1 0.00000000 0.25000000 0.87279400 1 Fe Fe2 1 0.50000000 0.75000000 0.37763300 1 Fe Fe3 1 0.50000000 0.25000000 0.62236700 1 Fe Fe4 1 0.00000000 0.50000000 0.50000000 1 Fe Fe5 1 0.50000000 0.50000000 0.00000000 1 Fe Fe6 1 0.50000000 0.00000000 0.00000000 1 Fe Fe7 1 0.00000000 0.00000000 0.50000000 1 Fe Fe8 1 0.74179400 0.25000000 0.24618000 1 Fe Fe9 1 0.74179400 0.75000000 0.75382000 1 Fe Fe10 1 0.25820600 0.75000000 0.75382000 1 Fe Fe11 1 0.25820600 0.25000000 0.24618000 1 O O12 1 0.00000000 0.99054500 0.73735400 1 O O13 1 0.00000000 0.00945500 0.26264600 1 O O14 1 0.00000000 0.49054500 0.26264600 1 O O15 1 0.00000000 0.50945500 0.73735400 1 O O16 1 0.50000000 0.99049000 0.74582100 1 O O17 1 0.50000000 0.00951000 0.25417900 1 O O18 1 0.50000000 0.49049000 0.25417900 1 O O19 1 0.50000000 0.50951000 0.74582100 1 O O20 1 0.77009600 0.25000000 0.49299900 1 O O21 1 0.77009600 0.75000000 0.50700100 1 O O22 1 0.22990400 0.75000000 0.50700100 1 O O23 1 0.22990400 0.25000000 0.49299900 1 O O24 1 0.74783100 0.25000000 0.00832500 1 O O25 1 0.74783100 0.75000000 0.99167500 1 O O26 1 0.25216900 0.75000000 0.99167500 1 O O27 1 0.25216900 0.25000000 0.00832500 1 " 1179485,mp-1179485,False,0.0,-0.5227234568571427,2002,"# generated using pymatgen data_Sm4In21Pd10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.85848712 _cell_length_b 11.85848712 _cell_length_c 17.50231391 _cell_angle_alpha 57.04451808 _cell_angle_beta 57.04451808 _cell_angle_gamma 21.91029724 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm4In21Pd10 _chemical_formula_sum 'Sm4 In21 Pd10' _cell_volume 764.55067078 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.23025700 0.23025700 0.67233100 1 Sm Sm1 1 0.76974300 0.76974300 0.32766900 1 Sm Sm2 1 0.87813500 0.87813500 0.83215200 1 Sm Sm3 1 0.12186500 0.12186500 0.16784800 1 In In4 1 0.50000000 0.50000000 0.00000000 1 In In5 1 0.11546000 0.11546000 0.94936400 1 In In6 1 0.88454000 0.88454000 0.05063600 1 In In7 1 0.45761100 0.45761100 0.86714500 1 In In8 1 0.54238900 0.54238900 0.13285500 1 In In9 1 0.06363600 0.06363600 0.70314900 1 In In10 1 0.93636400 0.93636400 0.29685100 1 In In11 1 0.36797800 0.36797800 0.70000200 1 In In12 1 0.63202200 0.63202200 0.29999800 1 In In13 1 0.98833200 0.98833200 0.59409100 1 In In14 1 0.01166800 0.01166800 0.40590900 1 In In15 1 0.74881800 0.74881800 0.79407100 1 In In16 1 0.25118200 0.25118200 0.20592900 1 In In17 1 0.61635400 0.61635400 0.79526900 1 In In18 1 0.38364600 0.38364600 0.20473100 1 In In19 1 0.60125900 0.60125900 0.50429700 1 In In20 1 0.39874100 0.39874100 0.49570300 1 In In21 1 0.20241000 0.20241000 0.49534100 1 In In22 1 0.79759000 0.79759000 0.50465900 1 In In23 1 0.70062500 0.70062500 0.99995500 1 In In24 1 0.29937500 0.29937500 0.00004500 1 Pd Pd25 1 0.25090000 0.25090000 0.88493900 1 Pd Pd26 1 0.74910000 0.74910000 0.11506100 1 Pd Pd27 1 0.02528400 0.02528400 0.88793000 1 Pd Pd28 1 0.97471600 0.97471600 0.11207000 1 Pd Pd29 1 0.65345500 0.65345500 0.61484500 1 Pd Pd30 1 0.34654500 0.34654500 0.38515500 1 Pd Pd31 1 0.86068500 0.86068500 0.60737800 1 Pd Pd32 1 0.13931500 0.13931500 0.39262200 1 Pd Pd33 1 0.49343000 0.49343000 0.68764600 1 Pd Pd34 1 0.50657000 0.50657000 0.31235400 1 " 542671,mp-542671,False,0.0,-1.3005532529047628,2002,"# generated using pymatgen data_K2Mo(I2O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.29486037 _cell_length_b 7.29486037 _cell_length_c 17.81875259 _cell_angle_alpha 79.36238352 _cell_angle_beta 79.36238352 _cell_angle_gamma 51.50531085 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Mo(I2O7)2 _chemical_formula_sum 'K4 Mo2 I8 O28' _cell_volume 726.38875347 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.82084400 0.81698600 0.46154000 1 K K1 1 0.18301400 0.17915600 0.03846000 1 K K2 1 0.17915600 0.18301400 0.53846000 1 K K3 1 0.81698600 0.82084400 0.96154000 1 Mo Mo4 1 0.10983900 0.89016100 0.75000000 1 Mo Mo5 1 0.89016100 0.10983900 0.25000000 1 I I6 1 0.38071500 0.54757000 0.59039100 1 I I7 1 0.45243000 0.61928500 0.90960900 1 I I8 1 0.61928500 0.45243000 0.40960900 1 I I9 1 0.54757000 0.38071500 0.09039100 1 I I10 1 0.27295300 0.30429100 0.32033400 1 I I11 1 0.69570900 0.72704700 0.17966600 1 I I12 1 0.72704700 0.69570900 0.67966600 1 I I13 1 0.30429100 0.27295300 0.82033400 1 O O14 1 0.19855000 0.84058700 0.63950900 1 O O15 1 0.15941300 0.80145000 0.86049100 1 O O16 1 0.80145000 0.15941300 0.36049100 1 O O17 1 0.84058700 0.19855000 0.13950900 1 O O18 1 0.37516400 0.72745800 0.50001300 1 O O19 1 0.27254200 0.62483600 0.99998700 1 O O20 1 0.62483600 0.27254200 0.49998700 1 O O21 1 0.72745800 0.37516400 0.00001300 1 O O22 1 0.12774800 0.56343600 0.58000800 1 O O23 1 0.43656400 0.87225200 0.91999200 1 O O24 1 0.87225200 0.43656400 0.41999200 1 O O25 1 0.56343600 0.12774800 0.08000800 1 O O26 1 0.50211200 0.28084900 0.24533700 1 O O27 1 0.71915100 0.49788800 0.25466300 1 O O28 1 0.49788800 0.71915100 0.75466300 1 O O29 1 0.28084900 0.50211200 0.74533700 1 O O30 1 0.26616000 0.46384300 0.39040800 1 O O31 1 0.53615700 0.73384000 0.10959200 1 O O32 1 0.73384000 0.53615700 0.60959200 1 O O33 1 0.46384300 0.26616000 0.89040800 1 O O34 1 0.43907600 0.01167500 0.36904600 1 O O35 1 0.98832500 0.56092400 0.13095400 1 O O36 1 0.56092400 0.98832500 0.63095400 1 O O37 1 0.01167500 0.43907600 0.86904600 1 O O38 1 0.04612200 0.16707100 0.73955500 1 O O39 1 0.83292900 0.95387800 0.76044500 1 O O40 1 0.95387800 0.83292900 0.26044500 1 O O41 1 0.16707100 0.04612200 0.23955500 1 " 697984,mp-697984,False,0.006154491644742244,-1.8929952302726851,2002,"# generated using pymatgen data_K2MnH4(SO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61585100 _cell_length_b 7.44206967 _cell_length_c 10.84026812 _cell_angle_alpha 72.82861566 _cell_angle_beta 73.84513532 _cell_angle_gamma 69.79229884 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MnH4(SO5)2 _chemical_formula_sum 'K4 Mn2 H8 S4 O20' _cell_volume 469.21130885 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.78917100 0.74927800 0.39995600 1 K K1 1 0.21082900 0.25072200 0.60004400 1 K K2 1 0.73543200 0.26559800 0.07382200 1 K K3 1 0.26456800 0.73440200 0.92617800 1 Mn Mn4 1 0.75424300 0.97280900 0.75122300 1 Mn Mn5 1 0.24575700 0.02719100 0.24877700 1 H H6 1 0.73087000 0.34044700 0.64266800 1 H H7 1 0.26913000 0.65955300 0.35733200 1 H H8 1 0.64443300 0.31918500 0.79769300 1 H H9 1 0.35556700 0.68081500 0.20230700 1 H H10 1 0.64316700 0.67718500 0.70504500 1 H H11 1 0.35683300 0.32281500 0.29495500 1 H H12 1 0.84089200 0.57716000 0.78556500 1 H H13 1 0.15910800 0.42284000 0.21443500 1 S S14 1 0.73220100 0.77244000 0.08463700 1 S S15 1 0.26779900 0.22756000 0.91536300 1 S S16 1 0.74446900 0.22454600 0.42482300 1 S S17 1 0.25553100 0.77545400 0.57517700 1 O O18 1 0.92634400 0.63249500 0.13685200 1 O O19 1 0.07365600 0.36750500 0.86314800 1 O O20 1 0.58521800 0.66841700 0.07243400 1 O O21 1 0.41478200 0.33158300 0.92756600 1 O O22 1 0.81021800 0.89382500 0.95302300 1 O O23 1 0.18978200 0.10617500 0.04697700 1 O O24 1 0.60648300 0.91066600 0.17606000 1 O O25 1 0.39351700 0.08933400 0.82394000 1 O O26 1 0.85685700 0.34178200 0.45625000 1 O O27 1 0.14314300 0.65821800 0.54375000 1 O O28 1 0.53804800 0.35081300 0.37928700 1 O O29 1 0.46195200 0.64918700 0.62071300 1 O O30 1 0.69032200 0.07105000 0.54512400 1 O O31 1 0.30967800 0.92895000 0.45487600 1 O O32 1 0.89098900 0.12003800 0.31762700 1 O O33 1 0.10901100 0.87996200 0.68237300 1 O O34 1 0.77238600 0.27159700 0.72894600 1 O O35 1 0.22761400 0.72840300 0.27105400 1 O O36 1 0.70903900 0.68822800 0.77361200 1 O O37 1 0.29096100 0.31177200 0.22638800 1 " 1194357,mp-1194357,False,0.11441767273809234,-2.6869925569047624,2002,"# generated using pymatgen data_NdB4ClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.54814667 _cell_length_b 6.54814667 _cell_length_c 9.67582692 _cell_angle_alpha 81.97279342 _cell_angle_beta 81.97279342 _cell_angle_gamma 119.56076326 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdB4ClO8 _chemical_formula_sum 'Nd2 B8 Cl2 O16' _cell_volume 346.71058487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.80554100 0.22093100 0.50140400 1 Nd Nd1 1 0.22093100 0.80554100 0.00140400 1 B B2 1 0.86964000 0.76647600 0.57740200 1 B B3 1 0.76647600 0.86964000 0.07740200 1 B B4 1 0.64608500 0.15349500 0.14932400 1 B B5 1 0.15349500 0.64608500 0.64932400 1 B B6 1 0.24735200 0.06332400 0.62713400 1 B B7 1 0.06332400 0.24735200 0.12713400 1 B B8 1 0.51017500 0.43915600 0.06272800 1 B B9 1 0.43915600 0.51017500 0.56272800 1 Cl Cl10 1 0.05171700 0.69135000 0.30539000 1 Cl Cl11 1 0.69135000 0.05171700 0.80539000 1 O O12 1 0.33814600 0.90591700 0.59156400 1 O O13 1 0.90591700 0.33814600 0.09156400 1 O O14 1 0.45233100 0.30922600 0.55833500 1 O O15 1 0.30922600 0.45233100 0.05833500 1 O O16 1 0.03145400 0.00588700 0.57004900 1 O O17 1 0.00588700 0.03145400 0.07004900 1 O O18 1 0.72922900 0.65237900 0.04811500 1 O O19 1 0.65237900 0.72922900 0.54811500 1 O O20 1 0.49310800 0.21916000 0.08161100 1 O O21 1 0.21916000 0.49310800 0.58161100 1 O O22 1 0.91395200 0.58646500 0.61900700 1 O O23 1 0.58646500 0.91395200 0.11900700 1 O O24 1 0.19473700 0.00721600 0.78336100 1 O O25 1 0.00721600 0.19473700 0.28336100 1 O O26 1 0.61648300 0.14806600 0.30127500 1 O O27 1 0.14806600 0.61648300 0.80127500 1 " 1203136,mp-1203136,False,0.5125909615277777,-0.4232446663888886,2002,"# generated using pymatgen data_H6CN6O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96890300 _cell_length_b 4.18419200 _cell_length_c 14.42855411 _cell_angle_alpha 90.00000000 _cell_angle_beta 101.06089281 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6CN6O5 _chemical_formula_sum 'H12 C2 N12 O10' _cell_volume 412.91003796 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.42389600 0.34695800 0.29970700 1 H H1 1 0.42389600 0.65304200 0.79970700 1 H H2 1 0.40844800 0.57021200 0.45666600 1 H H3 1 0.40844800 0.42978800 0.95666600 1 H H4 1 0.03619600 0.72145800 0.37424100 1 H H5 1 0.03619600 0.27854200 0.87424100 1 H H6 1 0.90157500 0.82542800 0.26281400 1 H H7 1 0.90157500 0.17457200 0.76281400 1 H H8 1 0.07014800 0.74661200 0.12754400 1 H H9 1 0.07014800 0.25338800 0.62754400 1 H H10 1 0.28755900 0.52797100 0.14792800 1 H H11 1 0.28755900 0.47202900 0.64792800 1 C C12 1 0.17072800 0.61522500 0.26576400 1 C C13 1 0.17072800 0.38477500 0.76576400 1 N N14 1 0.32886800 0.49477400 0.32483800 1 N N15 1 0.32886800 0.50522600 0.82483800 1 N N16 1 0.76792800 0.03716400 0.10582600 1 N N17 1 0.76792800 0.96283600 0.60582600 1 N N18 1 0.79264800 0.11348500 0.01483300 1 N N19 1 0.79264800 0.88651500 0.51483300 1 N N20 1 0.60678400 0.15387500 0.13489200 1 N N21 1 0.60678400 0.84612500 0.63489200 1 N N22 1 0.02541000 0.73333700 0.30300200 1 N N23 1 0.02541000 0.26666300 0.80300200 1 N N24 1 0.17052000 0.61608100 0.17304800 1 N N25 1 0.17052000 0.38391900 0.67304800 1 O O26 1 0.67217000 0.25163300 0.95337500 1 O O27 1 0.67217000 0.74836700 0.45337500 1 O O28 1 0.95589100 0.01924200 0.00150200 1 O O29 1 0.95589100 0.98075800 0.50150200 1 O O30 1 0.47598000 0.32385600 0.08690000 1 O O31 1 0.47598000 0.67614400 0.58690000 1 O O32 1 0.60269300 0.07629000 0.21878000 1 O O33 1 0.60269300 0.92371000 0.71878000 1 O O34 1 0.30835600 0.43301000 0.41734100 1 O O35 1 0.30835600 0.56699000 0.91734100 1 " 725603,mp-725603,False,0.39133446131667604,-2.3302547351666667,2002,"# generated using pymatgen data_ZrP2CO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29266800 _cell_length_b 5.14354300 _cell_length_c 7.69054008 _cell_angle_alpha 76.36898384 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrP2CO6 _chemical_formula_sum 'Zr2 P4 C2 O12' _cell_volume 318.79051324 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.19910300 0.70576300 0.76996200 1 Zr Zr1 1 0.69910300 0.29423700 0.23003800 1 P P2 1 0.95915600 0.25134000 0.60464700 1 P P3 1 0.45915600 0.74866000 0.39535300 1 P P4 1 0.87211900 0.89332500 0.98899100 1 P P5 1 0.37211900 0.10667500 0.01100900 1 C C6 1 0.82690200 0.07736300 0.77140700 1 C C7 1 0.32690200 0.92263700 0.22859300 1 O O8 1 0.87314500 0.09096100 0.11187100 1 O O9 1 0.37314500 0.90903900 0.88812900 1 O O10 1 0.04207400 0.78245300 0.96881400 1 O O11 1 0.54207400 0.21754700 0.03118600 1 O O12 1 0.75334800 0.66418100 0.05778200 1 O O13 1 0.25334800 0.33581900 0.94221800 1 O O14 1 0.10200900 0.05933500 0.60342100 1 O O15 1 0.60200900 0.94066500 0.39657900 1 O O16 1 0.01671600 0.50471500 0.65889500 1 O O17 1 0.51671600 0.49528500 0.34110500 1 O O18 1 0.86942800 0.32355400 0.42459000 1 O O19 1 0.36942800 0.67644600 0.57541000 1 " 1179548,mp-1179548,False,0.1187574873999937,-1.5816317718,2002,"# generated using pymatgen data_SiH12N2(O2F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71959752 _cell_length_b 7.71959752 _cell_length_c 10.61106506 _cell_angle_alpha 57.39703043 _cell_angle_beta 57.39703043 _cell_angle_gamma 57.47066481 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH12N2(O2F3)2 _chemical_formula_sum 'Si2 H24 N4 O8 F12' _cell_volume 420.60240541 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.11552700 0.88447300 0.25000000 1 Si Si1 1 0.88447300 0.11552700 0.75000000 1 H H2 1 0.38635300 0.17414800 0.68295200 1 H H3 1 0.82585200 0.61364700 0.81704800 1 H H4 1 0.61364700 0.82585200 0.31704800 1 H H5 1 0.17414800 0.38635300 0.18295200 1 H H6 1 0.20877200 0.08311300 0.87125700 1 H H7 1 0.91688700 0.79122800 0.62874300 1 H H8 1 0.79122800 0.91688700 0.12874300 1 H H9 1 0.08311300 0.20877200 0.37125700 1 H H10 1 0.44196100 0.09303200 0.84542700 1 H H11 1 0.90696800 0.55803900 0.65457300 1 H H12 1 0.55803900 0.90696800 0.15457300 1 H H13 1 0.09303200 0.44196100 0.34542700 1 H H14 1 0.22487000 0.40429700 0.87200200 1 H H15 1 0.59570300 0.77513000 0.62799800 1 H H16 1 0.77513000 0.59570300 0.12799800 1 H H17 1 0.40429700 0.22487000 0.37200200 1 H H18 1 0.65127500 0.21582100 0.42592000 1 H H19 1 0.78417900 0.34872500 0.07408000 1 H H20 1 0.34872500 0.78417900 0.57408000 1 H H21 1 0.21582100 0.65127500 0.92592000 1 H H22 1 0.43680500 0.43224900 0.42607100 1 H H23 1 0.56775100 0.56319500 0.07392900 1 H H24 1 0.56319500 0.56775100 0.57392900 1 H H25 1 0.43224900 0.43680500 0.92607100 1 N N26 1 0.31705900 0.16787800 0.80120600 1 N N27 1 0.83212200 0.68294100 0.69879400 1 N N28 1 0.68294100 0.83212200 0.19879400 1 N N29 1 0.16787800 0.31705900 0.30120600 1 O O30 1 0.20223700 0.38888200 0.79338700 1 O O31 1 0.61111800 0.79776300 0.70661300 1 O O32 1 0.79776300 0.61111800 0.20661300 1 O O33 1 0.38888200 0.20223700 0.29338700 1 O O34 1 0.48926400 0.27084900 0.46341700 1 O O35 1 0.72915100 0.51073600 0.03658300 1 O O36 1 0.51073600 0.72915100 0.53658300 1 O O37 1 0.27084900 0.48926400 0.96341700 1 F F38 1 0.27407000 0.71739500 0.36902400 1 F F39 1 0.28260500 0.72593000 0.13097600 1 F F40 1 0.72593000 0.28260500 0.63097600 1 F F41 1 0.71739500 0.27407000 0.86902400 1 F F42 1 0.95776000 0.72181500 0.36890500 1 F F43 1 0.27818500 0.04224000 0.13109500 1 F F44 1 0.04224000 0.27818500 0.63109500 1 F F45 1 0.72181500 0.95776000 0.86890500 1 F F46 1 0.94520800 0.04619700 0.36790300 1 F F47 1 0.95380300 0.05479200 0.13209700 1 F F48 1 0.05479200 0.95380300 0.63209700 1 F F49 1 0.04619700 0.94520800 0.86790300 1 " 1203120,mp-1203120,False,0.2779061174414066,-0.9973328277343754,2002,"# generated using pymatgen data_NpN4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42662930 _cell_length_b 8.42662930 _cell_length_c 8.42662969 _cell_angle_alpha 66.90786610 _cell_angle_beta 66.90786610 _cell_angle_gamma 66.90786372 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpN4O11 _chemical_formula_sum 'Np2 N8 O22' _cell_volume 485.80656729 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.25000000 0.25000000 0.25000000 1 Np Np1 1 0.75000000 0.75000000 0.75000000 1 N N2 1 0.50000000 0.50000000 0.50000000 1 N N3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.56078200 0.93921800 0.25000000 1 N N5 1 0.25000000 0.56078200 0.93921800 1 N N6 1 0.93921800 0.25000000 0.56078200 1 N N7 1 0.75000000 0.43921800 0.06078200 1 N N8 1 0.06078200 0.75000000 0.43921800 1 N N9 1 0.43921800 0.06078200 0.75000000 1 O O10 1 0.15957000 0.15957000 0.15957000 1 O O11 1 0.65957000 0.65957000 0.65957000 1 O O12 1 0.84043000 0.84043000 0.84043000 1 O O13 1 0.34043000 0.34043000 0.34043000 1 O O14 1 0.69080700 0.80919300 0.25000000 1 O O15 1 0.25000000 0.69080700 0.80919300 1 O O16 1 0.80919300 0.25000000 0.69080700 1 O O17 1 0.75000000 0.30919300 0.19080700 1 O O18 1 0.19080700 0.75000000 0.30919300 1 O O19 1 0.30919300 0.19080700 0.75000000 1 O O20 1 0.41185700 0.94542500 0.38027100 1 O O21 1 0.38027100 0.41185700 0.94542500 1 O O22 1 0.94542500 0.38027100 0.41185700 1 O O23 1 0.88027100 0.44542500 0.91185700 1 O O24 1 0.91185700 0.88027100 0.44542500 1 O O25 1 0.44542500 0.91185700 0.88027100 1 O O26 1 0.58814300 0.05457500 0.61972900 1 O O27 1 0.61972900 0.58814300 0.05457500 1 O O28 1 0.05457500 0.61972900 0.58814300 1 O O29 1 0.11972900 0.55457500 0.08814300 1 O O30 1 0.08814300 0.11972900 0.55457500 1 O O31 1 0.55457500 0.08814300 0.11972900 1 " 644223,mp-644223,False,0.04710132833333347,-0.40310859458333387,2002,"# generated using pymatgen data_LiBH4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18000344 _cell_length_b 4.18000344 _cell_length_c 6.70992200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999106 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiBH4 _chemical_formula_sum 'Li2 B2 H8' _cell_volume 101.53164437 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.50588200 1 Li Li1 1 0.33333300 0.66666700 0.00588200 1 B B2 1 0.66666700 0.33333300 0.05779300 1 B B3 1 0.33333300 0.66666700 0.55779300 1 H H4 1 0.66666700 0.33333300 0.87631100 1 H H5 1 0.33333300 0.66666700 0.37631100 1 H H6 1 0.82532300 0.17467700 0.11833000 1 H H7 1 0.82532300 0.65064600 0.11833000 1 H H8 1 0.34935400 0.17467700 0.11833000 1 H H9 1 0.17467700 0.82532300 0.61833000 1 H H10 1 0.17467700 0.34935400 0.61833000 1 H H11 1 0.65064600 0.82532300 0.61833000 1 " 680690,mp-680690,False,0.0322406500000012,-1.5693248687500003,2002,"# generated using pymatgen data_LaCu3(RuO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53453233 _cell_length_b 6.53453233 _cell_length_c 6.53453233 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCu3(RuO3)4 _chemical_formula_sum 'La1 Cu3 Ru4 O12' _cell_volume 214.79375104 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1 Cu Cu2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.00000000 0.50000000 1 Ru Ru4 1 0.50000000 0.50000000 0.50000000 1 Ru Ru5 1 0.50000000 0.00000000 0.00000000 1 Ru Ru6 1 0.00000000 0.00000000 0.50000000 1 Ru Ru7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.17272900 0.30614000 0.47886900 1 O O9 1 0.86658900 0.17272900 0.69386000 1 O O10 1 0.30614000 0.13341100 0.82727100 1 O O11 1 0.69386000 0.86658900 0.17272900 1 O O12 1 0.13341100 0.82727100 0.30614000 1 O O13 1 0.82727100 0.30614000 0.13341100 1 O O14 1 0.82727100 0.69386000 0.52113100 1 O O15 1 0.30614000 0.47886900 0.17272900 1 O O16 1 0.17272900 0.69386000 0.86658900 1 O O17 1 0.47886900 0.17272900 0.30614000 1 O O18 1 0.69386000 0.52113100 0.82727100 1 O O19 1 0.52113100 0.82727100 0.69386000 1 " 1179614,mp-1179614,False,0.0,-2.0228390168749995,2002,"# generated using pymatgen data_SbH3S(O2F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.29020100 _cell_length_b 8.17959717 _cell_length_c 10.02623015 _cell_angle_alpha 87.13876014 _cell_angle_beta 75.38917182 _cell_angle_gamma 88.95433354 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbH3S(O2F3)2 _chemical_formula_sum 'Sb2 H6 S2 O8 F12' _cell_volume 419.29147967 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.86579600 0.74715900 0.68347000 1 Sb Sb1 1 0.13420400 0.25284100 0.31653000 1 H H2 1 0.39708000 0.74100300 0.41044100 1 H H3 1 0.60292000 0.25899700 0.58955900 1 H H4 1 0.79986500 0.54361200 0.17353500 1 H H5 1 0.20013500 0.45638800 0.82646500 1 H H6 1 0.81683100 0.97980500 0.18035400 1 H H7 1 0.18316900 0.02019500 0.81964600 1 S S8 1 0.57022800 0.76756500 0.19080800 1 S S9 1 0.42977200 0.23243500 0.80919200 1 O O10 1 0.57526800 0.75946200 0.34367400 1 O O11 1 0.42473200 0.24053800 0.65632600 1 O O12 1 0.66689800 0.60275500 0.13053000 1 O O13 1 0.33310200 0.39724500 0.86947000 1 O O14 1 0.79694400 0.88233700 0.12439200 1 O O15 1 0.20305600 0.11766300 0.87560800 1 O O16 1 0.32574600 0.80800400 0.16412700 1 O O17 1 0.67425400 0.19199600 0.83587300 1 F F18 1 0.13220500 0.70583100 0.51609100 1 F F19 1 0.86779500 0.29416900 0.48390900 1 F F20 1 0.99773600 0.55709700 0.77063400 1 F F21 1 0.00226400 0.44290300 0.22936600 1 F F22 1 0.12416900 0.87519700 0.74015500 1 F F23 1 0.87583100 0.12480300 0.25984500 1 F F24 1 0.63769200 0.60548900 0.62505800 1 F F25 1 0.36230800 0.39451100 0.37494200 1 F F26 1 0.61847800 0.78585600 0.85271700 1 F F27 1 0.38152200 0.21414400 0.14728300 1 F F28 1 0.74649100 0.93385600 0.59612700 1 F F29 1 0.25350900 0.06614400 0.40387300 1 " 644097,mp-644097,False,0.0,-0.4524424439285717,2002,"# generated using pymatgen data_BaAlH5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12237600 _cell_length_b 7.05653400 _cell_length_c 9.17280600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAlH5 _chemical_formula_sum 'Ba4 Al4 H20' _cell_volume 331.56226741 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25593100 0.34282400 0.18668500 1 Ba Ba1 1 0.75593100 0.65717600 0.81331500 1 Ba Ba2 1 0.75593100 0.84282400 0.31331500 1 Ba Ba3 1 0.25593100 0.15717600 0.68668500 1 Al Al4 1 0.22939400 0.65453800 0.54045700 1 Al Al5 1 0.72939400 0.34546200 0.45954300 1 Al Al6 1 0.72939400 0.15453800 0.95954300 1 Al Al7 1 0.22939400 0.84546200 0.04045700 1 H H8 1 0.91083400 0.55086300 0.50513700 1 H H9 1 0.41083400 0.44913700 0.49486300 1 H H10 1 0.41083400 0.05086300 0.99486300 1 H H11 1 0.91083400 0.94913700 0.00513700 1 H H12 1 0.02273300 0.65553600 0.08129100 1 H H13 1 0.52273300 0.34446400 0.91870900 1 H H14 1 0.52273300 0.15553600 0.41870900 1 H H15 1 0.02273300 0.84446400 0.58129100 1 H H16 1 0.49912500 0.70837300 0.07771800 1 H H17 1 0.99912500 0.29162700 0.92228200 1 H H18 1 0.99912500 0.20837300 0.42228200 1 H H19 1 0.49912500 0.79162700 0.57771800 1 H H20 1 0.23625900 0.80569500 0.85765200 1 H H21 1 0.73625900 0.19430500 0.14234800 1 H H22 1 0.73625900 0.30569500 0.64234800 1 H H23 1 0.23625900 0.69430500 0.35765200 1 H H24 1 0.21272400 0.95258000 0.20583500 1 H H25 1 0.71272400 0.04742000 0.79416500 1 H H26 1 0.71272400 0.45258000 0.29416500 1 H H27 1 0.21272400 0.54742000 0.70583500 1 " 1196739,mp-1196739,False,0.03887990687499965,-2.5499618084166666,2002,"# generated using pymatgen data_K2SnH2OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.26338812 _cell_length_b 10.94481797 _cell_length_c 9.20633759 _cell_angle_alpha 67.32690475 _cell_angle_beta 63.71744594 _cell_angle_gamma 48.95564931 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SnH2OF6 _chemical_formula_sum 'K8 Sn4 H8 O4 F24' _cell_volume 759.90437351 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.12354100 0.12354100 0.87645900 1 K K1 1 0.87645900 0.87645900 0.12354100 1 K K2 1 0.12645900 0.12645900 0.37354100 1 K K3 1 0.37354100 0.37354100 0.12645900 1 K K4 1 0.28628400 0.71371600 0.71371600 1 K K5 1 0.71371600 0.28628400 0.28628400 1 K K6 1 0.96371600 0.53628400 0.53628400 1 K K7 1 0.53628400 0.96371600 0.96371600 1 Sn Sn8 1 0.78132700 0.21867300 0.78132700 1 Sn Sn9 1 0.21867300 0.78132700 0.21867300 1 Sn Sn10 1 0.46867300 0.03132700 0.46867300 1 Sn Sn11 1 0.03132700 0.46867300 0.03132700 1 H H12 1 0.63028500 0.51605000 0.48578300 1 H H13 1 0.36788200 0.48578300 0.51605000 1 H H14 1 0.48578300 0.36788200 0.63028500 1 H H15 1 0.51605000 0.63028500 0.36788200 1 H H16 1 0.61971500 0.73395000 0.76421700 1 H H17 1 0.88211800 0.76421700 0.73395000 1 H H18 1 0.76421700 0.88211800 0.61971500 1 H H19 1 0.73395000 0.61971500 0.88211800 1 O O20 1 0.60531400 0.60531400 0.39468600 1 O O21 1 0.39468600 0.39468600 0.60531400 1 O O22 1 0.64468600 0.64468600 0.85531400 1 O O23 1 0.85531400 0.85531400 0.64468600 1 F F24 1 0.65879700 0.12059800 0.92215500 1 F F25 1 0.29845000 0.92215500 0.12059800 1 F F26 1 0.92215500 0.29845000 0.65879700 1 F F27 1 0.12059800 0.65879700 0.29845000 1 F F28 1 0.59120300 0.12940200 0.32784500 1 F F29 1 0.95155000 0.32784500 0.12940200 1 F F30 1 0.32784500 0.95155000 0.59120300 1 F F31 1 0.12940200 0.59120300 0.95155000 1 F F32 1 0.56256800 0.43583200 0.78580200 1 F F33 1 0.21579800 0.78580200 0.43583200 1 F F34 1 0.78580200 0.21579800 0.56256800 1 F F35 1 0.43583200 0.56256800 0.21579800 1 F F36 1 0.68743200 0.81416800 0.46419800 1 F F37 1 0.03420200 0.46419800 0.81416800 1 F F38 1 0.46419800 0.03420200 0.68743200 1 F F39 1 0.81416800 0.68743200 0.03420200 1 F F40 1 0.78818700 0.22907900 0.98989600 1 F F41 1 0.99283800 0.98989600 0.22907900 1 F F42 1 0.98989600 0.99283800 0.78818700 1 F F43 1 0.22907900 0.78818700 0.99283800 1 F F44 1 0.46181300 0.02092100 0.26010400 1 F F45 1 0.25716200 0.26010400 0.02092100 1 F F46 1 0.26010400 0.25716200 0.46181300 1 F F47 1 0.02092100 0.46181300 0.25716200 1 " 725584,mp-725584,False,1.166884074166668,0.27925493666666706,2002,"# generated using pymatgen data_PdCNCl2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.01956900 _cell_length_b 4.24383200 _cell_length_c 14.82565745 _cell_angle_alpha 83.30335181 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdCNCl2O _chemical_formula_sum 'Pd4 C4 N4 Cl8 O4' _cell_volume 563.61791668 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.60277200 0.19377600 0.95922800 1 Pd Pd1 1 0.10277200 0.80622400 0.54077200 1 Pd Pd2 1 0.39722800 0.80622400 0.04077200 1 Pd Pd3 1 0.89722800 0.19377600 0.45922800 1 C C4 1 0.41460800 0.99908000 0.90551800 1 C C5 1 0.91460800 0.00092000 0.59448200 1 C C6 1 0.58539200 0.00092000 0.09448200 1 C C7 1 0.08539200 0.99908000 0.40551800 1 N N8 1 0.48648900 0.97724200 0.65148600 1 N N9 1 0.98648900 0.02275800 0.84851400 1 N N10 1 0.51351100 0.02275800 0.34851400 1 N N11 1 0.01351100 0.97724200 0.15148600 1 Cl Cl12 1 0.80134100 0.49384700 0.99646500 1 Cl Cl13 1 0.30134100 0.50615300 0.50353500 1 Cl Cl14 1 0.19865900 0.50615300 0.00353500 1 Cl Cl15 1 0.69865900 0.49384700 0.49646500 1 Cl Cl16 1 0.66030500 0.42065800 0.81569100 1 Cl Cl17 1 0.16030500 0.57934200 0.68430900 1 Cl Cl18 1 0.33969500 0.57934200 0.18430900 1 Cl Cl19 1 0.83969500 0.42065800 0.31569100 1 O O20 1 0.35177800 0.99798600 0.83780000 1 O O21 1 0.85177800 0.00201400 0.66220000 1 O O22 1 0.64822200 0.00201400 0.16220000 1 O O23 1 0.14822200 0.99798600 0.33780000 1 " 680680,mp-680680,False,0.0023724091176333673,-2.308616448039216,2002,"# generated using pymatgen data_Sr4Ru3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.73208589 _cell_length_b 14.73208589 _cell_length_c 5.58376100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 158.15048447 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Ru3O10 _chemical_formula_sum 'Sr8 Ru6 O20' _cell_volume 451.02102480 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.70370400 0.29629600 0.00000000 1 Sr Sr1 1 0.20370400 0.79629600 0.50000000 1 Sr Sr2 1 0.42989600 0.57010400 0.00000000 1 Sr Sr3 1 0.07010400 0.92989600 0.50000000 1 Sr Sr4 1 0.57010400 0.42989600 0.00000000 1 Sr Sr5 1 0.29629600 0.70370400 0.00000000 1 Sr Sr6 1 0.79629600 0.20370400 0.50000000 1 Sr Sr7 1 0.92989600 0.07010400 0.50000000 1 Ru Ru8 1 0.85958400 0.14041600 0.00000000 1 Ru Ru9 1 0.64041600 0.35958400 0.50000000 1 Ru Ru10 1 0.50000000 0.50000000 0.50000000 1 Ru Ru11 1 0.14041600 0.85958400 0.00000000 1 Ru Ru12 1 0.35958400 0.64041600 0.50000000 1 Ru Ru13 1 0.00000000 0.00000000 0.00000000 1 O O14 1 0.80199800 0.80199800 0.69801000 1 O O15 1 0.57732500 0.85619600 0.78321500 1 O O16 1 0.21084600 0.78915400 0.00000000 1 O O17 1 0.42267500 0.14380400 0.21678500 1 O O18 1 0.69800200 0.69800200 0.19801000 1 O O19 1 0.14380400 0.42267500 0.21678500 1 O O20 1 0.06901400 0.93098600 0.00000000 1 O O21 1 0.28915400 0.71084600 0.50000000 1 O O22 1 0.93098600 0.06901400 0.00000000 1 O O23 1 0.30199800 0.30199800 0.80199000 1 O O24 1 0.35619600 0.07732500 0.71678500 1 O O25 1 0.78915400 0.21084600 0.00000000 1 O O26 1 0.92267500 0.64380400 0.28321500 1 O O27 1 0.07732500 0.35619600 0.71678500 1 O O28 1 0.43098600 0.56901400 0.50000000 1 O O29 1 0.19800200 0.19800200 0.30199000 1 O O30 1 0.71084600 0.28915400 0.50000000 1 O O31 1 0.64380400 0.92267500 0.28321500 1 O O32 1 0.56901400 0.43098600 0.50000000 1 O O33 1 0.85619600 0.57732500 0.78321500 1 " 18791,mp-18791,False,0.0,-2.5461156728701826,2002,"# generated using pymatgen data_Ba4Mn3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24380728 _cell_length_b 7.24380728 _cell_length_c 13.08278900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 132.95901796 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Mn3O10 _chemical_formula_sum 'Ba8 Mn6 O20' _cell_volume 502.40163405 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.24323500 0.75676500 0.88784800 1 Ba Ba1 1 0.75676500 0.24323500 0.11215200 1 Ba Ba2 1 0.25676500 0.74323500 0.38784800 1 Ba Ba3 1 0.74323500 0.25676500 0.61215200 1 Ba Ba4 1 0.03659000 0.96341000 0.64233800 1 Ba Ba5 1 0.96341000 0.03659000 0.35766200 1 Ba Ba6 1 0.46341000 0.53659000 0.14233800 1 Ba Ba7 1 0.53659000 0.46341000 0.85766200 1 Mn Mn8 1 0.37436600 0.62563400 0.65309600 1 Mn Mn9 1 0.62563400 0.37436600 0.34690400 1 Mn Mn10 1 0.12563400 0.87436600 0.15309600 1 Mn Mn11 1 0.87436600 0.12563400 0.84690400 1 Mn Mn12 1 0.50000000 0.50000000 0.50000000 1 Mn Mn13 1 0.00000000 0.00000000 0.00000000 1 O O14 1 0.13638200 0.36361800 0.75000000 1 O O15 1 0.36361800 0.13638200 0.25000000 1 O O16 1 0.86361800 0.63638200 0.25000000 1 O O17 1 0.63638200 0.86361800 0.75000000 1 O O18 1 0.38414700 0.17690100 0.46138000 1 O O19 1 0.17690100 0.38414700 0.53862000 1 O O20 1 0.11585300 0.32309900 0.96138000 1 O O21 1 0.32309900 0.11585300 0.03862000 1 O O22 1 0.61585300 0.82309900 0.53862000 1 O O23 1 0.82309900 0.61585300 0.46138000 1 O O24 1 0.88414700 0.67690100 0.03862000 1 O O25 1 0.67690100 0.88414700 0.96138000 1 O O26 1 0.23589600 0.76410400 0.64995200 1 O O27 1 0.76410400 0.23589600 0.35004800 1 O O28 1 0.96591300 0.03408700 0.14367400 1 O O29 1 0.03408700 0.96591300 0.85632600 1 O O30 1 0.53408700 0.46591300 0.64367400 1 O O31 1 0.46591300 0.53408700 0.35632600 1 O O32 1 0.73589600 0.26410400 0.85004800 1 O O33 1 0.26410400 0.73589600 0.14995200 1 " 510511,mp-510511,False,0.00714844812499571,-1.8051295369444442,2002,"# generated using pymatgen data_FeP(H2O3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.92120000 _cell_length_b 5.36373400 _cell_length_c 10.30067895 _cell_angle_alpha 59.06278090 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeP(H2O3)2 _chemical_formula_sum 'Fe4 P4 H16 O24' _cell_volume 470.16301274 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.82638700 0.90161800 0.19074000 1 Fe Fe1 1 0.32638700 0.09838200 0.30926000 1 Fe Fe2 1 0.17361300 0.09838200 0.80926000 1 Fe Fe3 1 0.67361300 0.90161800 0.69074000 1 P P4 1 0.14909600 0.72713300 0.18449700 1 P P5 1 0.64909600 0.27286700 0.31550300 1 P P6 1 0.85090400 0.27286700 0.81550300 1 P P7 1 0.35090400 0.72713300 0.68449700 1 H H8 1 0.44940900 0.59770400 0.32790500 1 H H9 1 0.94940900 0.40229600 0.17209500 1 H H10 1 0.55059100 0.40229600 0.67209500 1 H H11 1 0.05059100 0.59770400 0.82790500 1 H H12 1 0.33137000 0.25593300 0.01221900 1 H H13 1 0.83137000 0.74406700 0.48778100 1 H H14 1 0.66863000 0.74406700 0.98778100 1 H H15 1 0.16863000 0.25593300 0.51221900 1 H H16 1 0.54427000 0.87714500 0.28248900 1 H H17 1 0.04427000 0.12285500 0.21751100 1 H H18 1 0.45573000 0.12285500 0.71751100 1 H H19 1 0.95573000 0.87714500 0.78248900 1 H H20 1 0.34763800 0.54225200 0.01761700 1 H H21 1 0.84763800 0.45774800 0.48238300 1 H H22 1 0.65236200 0.45774800 0.98238300 1 H H23 1 0.15236200 0.54225200 0.51761700 1 O O24 1 0.70629000 0.58331400 0.21649700 1 O O25 1 0.20629000 0.41668600 0.28350300 1 O O26 1 0.29371000 0.41668600 0.78350300 1 O O27 1 0.79371000 0.58331400 0.71649700 1 O O28 1 0.99380100 0.70909700 0.16860600 1 O O29 1 0.49380100 0.29090300 0.33139400 1 O O30 1 0.00619900 0.29090300 0.83139400 1 O O31 1 0.50619900 0.70909700 0.66860600 1 O O32 1 0.67412400 0.10021700 0.23343200 1 O O33 1 0.17412400 0.89978300 0.26656800 1 O O34 1 0.32587600 0.89978300 0.76656800 1 O O35 1 0.82587600 0.10021700 0.73343200 1 O O36 1 0.77961900 0.11936100 0.97149500 1 O O37 1 0.27961900 0.88063900 0.52850500 1 O O38 1 0.22038100 0.88063900 0.02850500 1 O O39 1 0.72038100 0.11936100 0.47149500 1 O O40 1 0.36617000 0.33253500 0.07449200 1 O O41 1 0.86617000 0.66746500 0.42550800 1 O O42 1 0.63383000 0.66746500 0.92550800 1 O O43 1 0.13383000 0.33253500 0.57449200 1 O O44 1 0.95314900 0.20970300 0.17892900 1 O O45 1 0.45314900 0.79029700 0.32107100 1 O O46 1 0.04685100 0.79029700 0.82107100 1 O O47 1 0.54685100 0.20970300 0.67892900 1 " 680502,mp-680502,False,0.0,-1.057443203552631,2002,"# generated using pymatgen data_La10Ga5Br4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.29007255 _cell_length_b 17.29007255 _cell_length_c 17.29007255 _cell_angle_alpha 152.53917897 _cell_angle_beta 152.53917897 _cell_angle_gamma 39.22644054 _symmetry_Int_Tables_number 1 _chemical_formula_structural La10Ga5Br4 _chemical_formula_sum 'La20 Ga10 Br8' _cell_volume 1097.19651946 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.12931400 0.62931400 0.16598100 1 La La1 1 0.40206400 0.90206400 0.15771800 1 La La2 1 0.74434600 0.24434600 0.84228200 1 La La3 1 0.03666700 0.87068600 0.50000000 1 La La4 1 0.37068600 0.53666700 0.50000000 1 La La5 1 0.59793600 0.09793600 0.84228200 1 La La6 1 0.24434600 0.40206400 0.50000000 1 La La7 1 0.96333300 0.12931400 0.50000000 1 La La8 1 0.15377600 0.15377600 0.00000000 1 La La9 1 0.62931400 0.46333300 0.50000000 1 La La10 1 0.34622400 0.34622400 0.00000000 1 La La11 1 0.53666700 0.03666700 0.16598100 1 La La12 1 0.09793600 0.25565400 0.50000000 1 La La13 1 0.84622400 0.84622400 0.00000000 1 La La14 1 0.25565400 0.75565400 0.15771800 1 La La15 1 0.46333300 0.96333300 0.83401900 1 La La16 1 0.87068600 0.37068600 0.83401900 1 La La17 1 0.90206400 0.74434600 0.50000000 1 La La18 1 0.65377600 0.65377600 0.00000000 1 La La19 1 0.75565400 0.59793600 0.50000000 1 Ga Ga20 1 0.24261800 0.98721300 0.50000000 1 Ga Ga21 1 0.48721300 0.74261800 0.50000000 1 Ga Ga22 1 0.25738200 0.75738200 0.74459500 1 Ga Ga23 1 0.74261800 0.24261800 0.25540500 1 Ga Ga24 1 0.51278700 0.25738200 0.50000000 1 Ga Ga25 1 0.75000000 0.75000000 0.00000000 1 Ga Ga26 1 0.98721300 0.48721300 0.74459500 1 Ga Ga27 1 0.75738200 0.01278700 0.50000000 1 Ga Ga28 1 0.25000000 0.25000000 0.00000000 1 Ga Ga29 1 0.01278700 0.51278700 0.25540500 1 Br Br30 1 0.55580500 0.55580500 0.00000000 1 Br Br31 1 0.85719100 0.35719100 0.21438200 1 Br Br32 1 0.35719100 0.14280900 0.50000000 1 Br Br33 1 0.14280900 0.64280900 0.78561800 1 Br Br34 1 0.94419500 0.94419500 0.00000000 1 Br Br35 1 0.05580500 0.05580500 0.00000000 1 Br Br36 1 0.64280900 0.85719100 0.50000000 1 Br Br37 1 0.44419500 0.44419500 0.00000000 1 " 560322,mp-560322,False,0.02493450065475855,-1.2433201975714283,2002,"# generated using pymatgen data_K2RuN3Cl3O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19459800 _cell_length_b 7.68874830 _cell_length_c 10.46708354 _cell_angle_alpha 90.40703383 _cell_angle_beta 102.11787025 _cell_angle_gamma 90.53827352 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2RuN3Cl3O5 _chemical_formula_sum 'K4 Ru2 N6 Cl6 O10' _cell_volume 566.06136305 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.76953600 0.74837200 0.02200900 1 K K1 1 0.61855700 0.25440500 0.63645000 1 K K2 1 0.38144300 0.74559500 0.36355000 1 K K3 1 0.23046400 0.25162800 0.97799100 1 Ru Ru4 1 0.12900200 0.75407400 0.73895100 1 Ru Ru5 1 0.87099800 0.24592600 0.26104900 1 N N6 1 0.30835500 0.95253600 0.69731900 1 N N7 1 0.67613900 0.43356500 0.29467500 1 N N8 1 0.98607900 0.25496200 0.42622700 1 N N9 1 0.32386100 0.56643500 0.70532500 1 N N10 1 0.69164500 0.04746400 0.30268100 1 N N11 1 0.01392100 0.74503800 0.57377300 1 Cl Cl12 1 0.08799700 0.02796700 0.20719900 1 Cl Cl13 1 0.29136200 0.76855100 0.95726500 1 Cl Cl14 1 0.91200300 0.97203300 0.79280100 1 Cl Cl15 1 0.07089700 0.47660300 0.20001000 1 Cl Cl16 1 0.70863800 0.23144900 0.04273500 1 Cl Cl17 1 0.92910300 0.52339700 0.79999000 1 O O18 1 0.59822900 0.53270300 0.20664400 1 O O19 1 0.64264100 0.44678100 0.40737100 1 O O20 1 0.34740900 0.95568600 0.58598900 1 O O21 1 0.35735900 0.55321900 0.59262900 1 O O22 1 0.65259100 0.04431400 0.41401100 1 O O23 1 0.05492900 0.25956700 0.53763600 1 O O24 1 0.37252200 0.06742700 0.77945400 1 O O25 1 0.40177100 0.46729700 0.79335600 1 O O26 1 0.94507100 0.74043300 0.46236400 1 O O27 1 0.62747800 0.93257300 0.22054600 1 " 698134,mp-698134,False,0.01834911649999338,-2.301360543964138,2002,"# generated using pymatgen data_K2Na2Sb2H6O3F10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.90251900 _cell_length_b 6.15382800 _cell_length_c 6.15535360 _cell_angle_alpha 89.39108714 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Na2Sb2H6O3F10 _chemical_formula_sum 'K4 Na4 Sb4 H12 O6 F20' _cell_volume 678.09099569 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00016600 0.75722100 0.24032900 1 K K1 1 0.50016600 0.24277900 0.75967100 1 K K2 1 0.99983400 0.24277900 0.75967100 1 K K3 1 0.49983400 0.75722100 0.24032900 1 Na Na4 1 0.88493000 0.25299800 0.25916800 1 Na Na5 1 0.38493000 0.74700200 0.74083200 1 Na Na6 1 0.11507000 0.74700200 0.74083200 1 Na Na7 1 0.61507000 0.25299800 0.25916800 1 Sb Sb8 1 0.86960200 0.74328700 0.74225700 1 Sb Sb9 1 0.36960200 0.25671300 0.25774300 1 Sb Sb10 1 0.13039800 0.25671300 0.25774300 1 Sb Sb11 1 0.63039800 0.74328700 0.74225700 1 H H12 1 0.75000000 0.28509400 0.45796300 1 H H13 1 0.25000000 0.71490600 0.54203700 1 H H14 1 0.75000000 0.45480500 0.26456500 1 H H15 1 0.25000000 0.54519500 0.73543500 1 H H16 1 0.79344200 0.22590600 0.85603300 1 H H17 1 0.29344200 0.77409400 0.14396700 1 H H18 1 0.20655800 0.77409400 0.14396700 1 H H19 1 0.70655800 0.22590600 0.85603300 1 H H20 1 0.79352900 0.82618800 0.21015000 1 H H21 1 0.29352900 0.17381200 0.78985000 1 H H22 1 0.20647100 0.17381200 0.78985000 1 H H23 1 0.70647100 0.82618800 0.21015000 1 O O24 1 0.75000000 0.29560200 0.29792900 1 O O25 1 0.25000000 0.70439800 0.70207100 1 O O26 1 0.75000000 0.26811600 0.76802500 1 O O27 1 0.25000000 0.73188400 0.23197500 1 O O28 1 0.75000000 0.73874800 0.24998100 1 O O29 1 0.25000000 0.26125200 0.75001900 1 F F30 1 0.98143200 0.77756900 0.78187600 1 F F31 1 0.48143200 0.22243100 0.21812400 1 F F32 1 0.01856800 0.22243100 0.21812400 1 F F33 1 0.51856800 0.77756900 0.78187600 1 F F34 1 0.89707500 0.98319600 0.50910300 1 F F35 1 0.39707500 0.01680400 0.49089700 1 F F36 1 0.10292500 0.01680400 0.49089700 1 F F37 1 0.60292500 0.98319600 0.50910300 1 F F38 1 0.89369000 0.50701100 0.98378000 1 F F39 1 0.39369000 0.49298900 0.01622000 1 F F40 1 0.10631000 0.49298900 0.01622000 1 F F41 1 0.60631000 0.50701100 0.98378000 1 F F42 1 0.90740100 0.51654800 0.51543700 1 F F43 1 0.40740100 0.48345200 0.48456300 1 F F44 1 0.09259900 0.48345200 0.48456300 1 F F45 1 0.59259900 0.51654800 0.51543700 1 F F46 1 0.87431500 0.98711100 0.99385200 1 F F47 1 0.37431500 0.01288900 0.00614800 1 F F48 1 0.12568500 0.01288900 0.00614800 1 F F49 1 0.62568500 0.98711100 0.99385200 1 " 1193360,mp-1193360,False,0.10766384333334322,-2.687400138333333,2002,"# generated using pymatgen data_PrB4ClO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56486052 _cell_length_b 6.56486052 _cell_length_c 9.74109150 _cell_angle_alpha 82.03164751 _cell_angle_beta 82.03164751 _cell_angle_gamma 119.63903166 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrB4ClO8 _chemical_formula_sum 'Pr2 B8 Cl2 O16' _cell_volume 350.73946987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.79973000 0.21433900 0.50237400 1 Pr Pr1 1 0.21433900 0.79973000 0.00237400 1 B B2 1 0.86539900 0.76088600 0.57768400 1 B B3 1 0.76088600 0.86539900 0.07768400 1 B B4 1 0.63963300 0.14798600 0.15076700 1 B B5 1 0.14798600 0.63963300 0.65076700 1 B B6 1 0.24150700 0.05749000 0.62714500 1 B B7 1 0.05749000 0.24150700 0.12714500 1 B B8 1 0.50406200 0.43394700 0.06418900 1 B B9 1 0.43394700 0.50406200 0.56418900 1 Cl Cl10 1 0.04479200 0.68718500 0.30625200 1 Cl Cl11 1 0.68718500 0.04479200 0.80625200 1 O O12 1 0.33226000 0.89925800 0.59444600 1 O O13 1 0.89925800 0.33226000 0.09444600 1 O O14 1 0.44597100 0.30330900 0.55946700 1 O O15 1 0.30330900 0.44597100 0.05946700 1 O O16 1 0.02727400 0.99991300 0.56922400 1 O O17 1 0.99991300 0.02727400 0.06922400 1 O O18 1 0.72256500 0.64722600 0.04988700 1 O O19 1 0.64722600 0.72256500 0.54988700 1 O O20 1 0.48825400 0.21472400 0.08236400 1 O O21 1 0.21472400 0.48825400 0.58236400 1 O O22 1 0.91005800 0.58146700 0.61920100 1 O O23 1 0.58146700 0.91005800 0.11920100 1 O O24 1 0.18650100 0.00078000 0.78230600 1 O O25 1 0.00078000 0.18650100 0.28230600 1 O O26 1 0.60727800 0.14020500 0.30149400 1 O O27 1 0.14020500 0.60727800 0.80149400 1 " 30106,mp-30106,False,0.0,-0.9508075924999998,2002,"# generated using pymatgen data_AsCl5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78945500 _cell_length_b 7.73685300 _cell_length_c 8.06346400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AsCl5 _chemical_formula_sum 'As2 Cl10' _cell_volume 423.56582371 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.82513500 0.00000000 0.50000000 1 As As1 1 0.17486500 0.50000000 0.00000000 1 Cl Cl2 1 0.82617700 0.00000000 0.22023300 1 Cl Cl3 1 0.82617700 0.00000000 0.77976700 1 Cl Cl4 1 0.33924700 0.25837600 0.00000000 1 Cl Cl5 1 0.33924700 0.74162400 0.00000000 1 Cl Cl6 1 0.66075300 0.75837600 0.50000000 1 Cl Cl7 1 0.66075300 0.24162400 0.50000000 1 Cl Cl8 1 0.85476800 0.50000000 0.00000000 1 Cl Cl9 1 0.14523200 0.00000000 0.50000000 1 Cl Cl10 1 0.17382300 0.50000000 0.72023300 1 Cl Cl11 1 0.17382300 0.50000000 0.27976700 1 " 30107,mp-30107,False,0.013000530677087063,-1.7739573954687509,2002,"# generated using pymatgen data_RbNb4Cl11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99721800 _cell_length_b 7.03304600 _cell_length_c 16.30124200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNb4Cl11 _chemical_formula_sum 'Rb2 Nb8 Cl22' _cell_volume 802.21274488 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.98610500 0.50000000 0.75000000 1 Rb Rb1 1 0.01389500 0.50000000 0.25000000 1 Nb Nb2 1 0.50000000 0.78569900 0.00000000 1 Nb Nb3 1 0.50000000 0.21430100 0.50000000 1 Nb Nb4 1 0.50000000 0.21430100 0.00000000 1 Nb Nb5 1 0.50000000 0.78569900 0.50000000 1 Nb Nb6 1 0.38253300 0.00000000 0.85868300 1 Nb Nb7 1 0.38253300 0.00000000 0.64131700 1 Nb Nb8 1 0.61746700 0.00000000 0.14131700 1 Nb Nb9 1 0.61746700 0.00000000 0.35868300 1 Cl Cl10 1 0.51748700 0.76912500 0.75000000 1 Cl Cl11 1 0.51748700 0.23087500 0.75000000 1 Cl Cl12 1 0.48251300 0.76912500 0.25000000 1 Cl Cl13 1 0.48251300 0.23087500 0.25000000 1 Cl Cl14 1 0.10417100 0.00000000 0.75000000 1 Cl Cl15 1 0.89582900 0.00000000 0.25000000 1 Cl Cl16 1 0.36411200 0.50000000 0.08246400 1 Cl Cl17 1 0.36411200 0.50000000 0.41753600 1 Cl Cl18 1 0.63588800 0.50000000 0.91753600 1 Cl Cl19 1 0.63588800 0.50000000 0.58246400 1 Cl Cl20 1 0.29210200 0.00000000 0.41517600 1 Cl Cl21 1 0.29210200 0.00000000 0.08482400 1 Cl Cl22 1 0.70789800 0.00000000 0.58482400 1 Cl Cl23 1 0.70789800 0.00000000 0.91517600 1 Cl Cl24 1 0.80740500 0.74900700 0.42113400 1 Cl Cl25 1 0.80740500 0.25099300 0.07886600 1 Cl Cl26 1 0.19259500 0.74900700 0.57886600 1 Cl Cl27 1 0.19259500 0.25099300 0.92113400 1 Cl Cl28 1 0.19259500 0.25099300 0.57886600 1 Cl Cl29 1 0.19259500 0.74900700 0.92113400 1 Cl Cl30 1 0.80740500 0.25099300 0.42113400 1 Cl Cl31 1 0.80740500 0.74900700 0.07886600 1 " 30108,mp-30108,False,0.0,-0.13256626133333355,2002,"# generated using pymatgen data_P2PbAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01360937 _cell_length_b 6.01360937 _cell_length_c 11.38190900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.15200361 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2PbAu2 _chemical_formula_sum 'P4 Pb2 Au4' _cell_volume 217.19305475 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.79841400 0.20158600 0.54352700 1 P P1 1 0.20158600 0.79841400 0.04352700 1 P P2 1 0.20158600 0.79841400 0.45647300 1 P P3 1 0.79841400 0.20158600 0.95647300 1 Pb Pb4 1 0.52288800 0.47711200 0.75000000 1 Pb Pb5 1 0.47711200 0.52288800 0.25000000 1 Au Au6 1 0.00000000 0.00000000 0.00000000 1 Au Au7 1 0.77611000 0.22389000 0.75000000 1 Au Au8 1 0.00000000 0.00000000 0.50000000 1 Au Au9 1 0.22389000 0.77611000 0.25000000 1 " 30109,mp-30109,False,0.0,-1.971048729782609,2002,"# generated using pymatgen data_Sb2(AuF6)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69836300 _cell_length_b 9.45132200 _cell_length_c 10.38718164 _cell_angle_alpha 59.58307423 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2(AuF6)3 _chemical_formula_sum 'Sb4 Au6 F36' _cell_volume 736.40801048 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.87574600 0.14105100 0.71552100 1 Sb Sb1 1 0.37574600 0.85894900 0.78447900 1 Sb Sb2 1 0.12425400 0.85894900 0.28447900 1 Sb Sb3 1 0.62425400 0.14105100 0.21552100 1 Au Au4 1 0.50000000 0.50000000 0.50000000 1 Au Au5 1 0.00000000 0.50000000 0.00000000 1 Au Au6 1 0.16799100 0.33860000 0.36733900 1 Au Au7 1 0.66799100 0.66140000 0.13266100 1 Au Au8 1 0.83200900 0.66140000 0.63266100 1 Au Au9 1 0.33200900 0.33860000 0.86733900 1 F F10 1 0.05234600 0.06271800 0.83829000 1 F F11 1 0.55234600 0.93728200 0.66171000 1 F F12 1 0.94765400 0.93728200 0.16171000 1 F F13 1 0.44765400 0.06271800 0.33829000 1 F F14 1 0.89658600 0.97911200 0.66012800 1 F F15 1 0.39658600 0.02088800 0.83987200 1 F F16 1 0.20856000 0.40814900 0.69206900 1 F F17 1 0.70856000 0.59185100 0.80793100 1 F F18 1 0.79144000 0.59185100 0.30793100 1 F F19 1 0.29144000 0.40814900 0.19206900 1 F F20 1 0.51317500 0.35966600 0.74004500 1 F F21 1 0.01317500 0.64033400 0.75995500 1 F F22 1 0.48682500 0.64033400 0.25995500 1 F F23 1 0.98682500 0.35966600 0.24004500 1 F F24 1 0.14534100 0.32058800 0.98812200 1 F F25 1 0.64534100 0.67941200 0.51187800 1 F F26 1 0.85465900 0.67941200 0.01187800 1 F F27 1 0.35465900 0.32058800 0.48812200 1 F F28 1 0.10341400 0.02088800 0.33987200 1 F F29 1 0.60341400 0.97911200 0.16012800 1 F F30 1 0.72032800 0.24982700 0.56699300 1 F F31 1 0.22032800 0.75017300 0.93300700 1 F F32 1 0.47077700 0.28625400 0.04371500 1 F F33 1 0.97077700 0.71374600 0.45628500 1 F F34 1 0.52922300 0.71374600 0.95628500 1 F F35 1 0.02922300 0.28625400 0.54371500 1 F F36 1 0.76490700 0.01950800 0.37306700 1 F F37 1 0.26490700 0.98049200 0.12693300 1 F F38 1 0.23509300 0.98049200 0.62693300 1 F F39 1 0.73509300 0.01950800 0.87306700 1 F F40 1 0.62835200 0.32759100 0.24170800 1 F F41 1 0.12835200 0.67240900 0.25829200 1 F F42 1 0.37164800 0.67240900 0.75829200 1 F F43 1 0.87164800 0.32759100 0.74170800 1 F F44 1 0.77967200 0.24982700 0.06699300 1 F F45 1 0.27967200 0.75017300 0.43300700 1 " 553970,mp-553970,False,0.0,-0.935499814704433,2002,"# generated using pymatgen data_CsGeBiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03109600 _cell_length_b 6.70322700 _cell_length_c 19.19211282 _cell_angle_alpha 70.79525427 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGeBiS4 _chemical_formula_sum 'Cs4 Ge4 Bi4 S16' _cell_volume 854.20542608 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74491900 0.70585100 0.03531600 1 Cs Cs1 1 0.25508100 0.29414900 0.96468400 1 Cs Cs2 1 0.75508100 0.70585100 0.53531600 1 Cs Cs3 1 0.24491900 0.29414900 0.46468400 1 Ge Ge4 1 0.72171900 0.19869000 0.83799000 1 Ge Ge5 1 0.77828100 0.19869000 0.33799000 1 Ge Ge6 1 0.22171900 0.80131000 0.66201000 1 Ge Ge7 1 0.27828100 0.80131000 0.16201000 1 Bi Bi8 1 0.19341500 0.23912100 0.22438000 1 Bi Bi9 1 0.69341500 0.76087900 0.27562000 1 Bi Bi10 1 0.80658500 0.76087900 0.77562000 1 Bi Bi11 1 0.30658500 0.23912100 0.72438000 1 S S12 1 0.52411300 0.01970600 0.13856800 1 S S13 1 0.74486900 0.40831100 0.40598100 1 S S14 1 0.98087900 0.99631600 0.84845500 1 S S15 1 0.83937800 0.40966400 0.22121400 1 S S16 1 0.97588700 0.01970600 0.63856800 1 S S17 1 0.24486900 0.59168900 0.09401900 1 S S18 1 0.75513100 0.40831100 0.90598100 1 S S19 1 0.33937800 0.59033600 0.27878600 1 S S20 1 0.25513100 0.59168900 0.59401900 1 S S21 1 0.47588700 0.98029400 0.86143200 1 S S22 1 0.66062200 0.40966400 0.72121400 1 S S23 1 0.16062200 0.59033600 0.77878600 1 S S24 1 0.02411300 0.98029400 0.36143200 1 S S25 1 0.01912100 0.00368400 0.15154500 1 S S26 1 0.51912100 0.99631600 0.34845500 1 S S27 1 0.48087900 0.00368400 0.65154500 1 " 569186,mp-569186,False,0.0,-0.6219972270833326,2002,"# generated using pymatgen data_LaMgRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22091900 _cell_length_b 7.62128200 _cell_length_c 17.06406200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgRh _chemical_formula_sum 'La8 Mg8 Rh8' _cell_volume 548.93063653 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.83709800 0.06155600 1 La La1 1 0.75000000 0.95575300 0.28180600 1 La La2 1 0.25000000 0.54424700 0.78180600 1 La La3 1 0.75000000 0.45575300 0.21819400 1 La La4 1 0.25000000 0.16290200 0.93844400 1 La La5 1 0.25000000 0.04424700 0.71819400 1 La La6 1 0.25000000 0.66290200 0.56155600 1 La La7 1 0.75000000 0.33709800 0.43844400 1 Mg Mg8 1 0.75000000 0.00332800 0.56274300 1 Mg Mg9 1 0.25000000 0.99667200 0.43725700 1 Mg Mg10 1 0.75000000 0.36669300 0.64878200 1 Mg Mg11 1 0.25000000 0.49667200 0.06274300 1 Mg Mg12 1 0.25000000 0.63330700 0.35121800 1 Mg Mg13 1 0.75000000 0.86669300 0.85121800 1 Mg Mg14 1 0.25000000 0.13330700 0.14878200 1 Mg Mg15 1 0.75000000 0.50332800 0.93725700 1 Rh Rh16 1 0.25000000 0.24526900 0.56215900 1 Rh Rh17 1 0.25000000 0.75371700 0.18678900 1 Rh Rh18 1 0.75000000 0.75473100 0.43784100 1 Rh Rh19 1 0.25000000 0.25371700 0.31321100 1 Rh Rh20 1 0.75000000 0.74628300 0.68678900 1 Rh Rh21 1 0.75000000 0.25473100 0.06215900 1 Rh Rh22 1 0.25000000 0.74526900 0.93784100 1 Rh Rh23 1 0.75000000 0.24628300 0.81321100 1 " 30110,mp-30110,False,0.012755284583333193,-1.8045251061111116,2002,"# generated using pymatgen data_SrLaI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.14081544 _cell_length_b 9.14081544 _cell_length_c 7.56849224 _cell_angle_alpha 71.06135307 _cell_angle_beta 71.06135307 _cell_angle_gamma 110.94463406 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLaI4 _chemical_formula_sum 'Sr2 La2 I8' _cell_volume 484.19029227 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.63484100 0.36515900 0.75000000 1 Sr Sr1 1 0.36515900 0.63484100 0.25000000 1 La La2 1 0.99964600 0.00035400 0.25000000 1 La La3 1 0.00035400 0.99964600 0.75000000 1 I I4 1 0.94626500 0.29974800 0.41227100 1 I I5 1 0.70025200 0.05373500 0.08772900 1 I I6 1 0.05373500 0.70025200 0.58772900 1 I I7 1 0.29974800 0.94626500 0.91227100 1 I I8 1 0.36573800 0.24275800 0.26255900 1 I I9 1 0.75724200 0.63426200 0.23744100 1 I I10 1 0.63426200 0.75724200 0.73744100 1 I I11 1 0.24275800 0.36573900 0.76255900 1 " 560310,mp-560310,False,0.0,-2.7361278696212126,2002,"# generated using pymatgen data_SbPOF8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.51324200 _cell_length_b 5.60352000 _cell_length_c 7.71056650 _cell_angle_alpha 80.44085595 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbPOF8 _chemical_formula_sum 'Sb4 P4 O4 F32' _cell_volume 746.17586348 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.12230600 0.03368900 0.73883200 1 Sb Sb1 1 0.87769400 0.96631100 0.26116800 1 Sb Sb2 1 0.37769400 0.03368900 0.23883200 1 Sb Sb3 1 0.62230600 0.96631100 0.76116800 1 P P4 1 0.13071000 0.62534600 0.14442900 1 P P5 1 0.36929000 0.62534600 0.64442900 1 P P6 1 0.63071000 0.37465400 0.35557100 1 P P7 1 0.86929000 0.37465400 0.85557100 1 O O8 1 0.87293400 0.17339200 0.00431000 1 O O9 1 0.37293400 0.82660800 0.49569000 1 O O10 1 0.62706600 0.17339200 0.50431000 1 O O11 1 0.12706600 0.82660800 0.99569000 1 F F12 1 0.42016800 0.75366700 0.16834000 1 F F13 1 0.16368100 0.28484200 0.84871500 1 F F14 1 0.62087800 0.78018800 0.99043200 1 F F15 1 0.52282300 0.87173400 0.69909100 1 F F16 1 0.77697900 0.08355500 0.28922600 1 F F17 1 0.12087800 0.21981200 0.50956800 1 F F18 1 0.70346900 0.52541100 0.34719500 1 F F19 1 0.27697900 0.91644500 0.21077400 1 F F20 1 0.92016800 0.24633300 0.33166000 1 F F21 1 0.20346900 0.47458900 0.15280500 1 F F22 1 0.93356000 0.55946200 0.85178100 1 F F23 1 0.06644000 0.44053800 0.14821900 1 F F24 1 0.72302100 0.08355500 0.78922600 1 F F25 1 0.22302100 0.91644500 0.71077400 1 F F26 1 0.47717700 0.12826600 0.30090900 1 F F27 1 0.43356000 0.44053800 0.64821900 1 F F28 1 0.29653100 0.47458900 0.65280500 1 F F29 1 0.37912200 0.21981200 0.00956800 1 F F30 1 0.56644000 0.55946200 0.35178100 1 F F31 1 0.07983200 0.75366700 0.66834000 1 F F32 1 0.87308700 0.28924100 0.67848500 1 F F33 1 0.66368100 0.71515800 0.65128500 1 F F34 1 0.87912200 0.78018800 0.49043200 1 F F35 1 0.79653100 0.52541100 0.84719500 1 F F36 1 0.12691300 0.71075900 0.32151500 1 F F37 1 0.57983200 0.24633300 0.83166000 1 F F38 1 0.02282300 0.12826600 0.80090900 1 F F39 1 0.37308700 0.71075900 0.82151500 1 F F40 1 0.33631900 0.28484200 0.34871500 1 F F41 1 0.83631900 0.71515800 0.15128500 1 F F42 1 0.62691300 0.28924100 0.17848500 1 F F43 1 0.97717700 0.87173400 0.19909100 1 " 6669,mp-6669,False,0.0,-3.4303780736111102,2002,"# generated using pymatgen data_Sr5P3O12F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.84985778 _cell_length_b 9.84985778 _cell_length_c 7.35915200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999854 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr5P3O12F _chemical_formula_sum 'Sr10 P6 O24 F2' _cell_volume 618.32717123 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666700 0.33333300 0.49956100 1 Sr Sr1 1 0.33333300 0.66666700 0.99956100 1 Sr Sr2 1 0.33333300 0.66666700 0.50043900 1 Sr Sr3 1 0.66666700 0.33333300 0.00043900 1 Sr Sr4 1 0.75808000 0.01136000 0.75000000 1 Sr Sr5 1 0.74671900 0.75808000 0.25000000 1 Sr Sr6 1 0.01136000 0.25328100 0.25000000 1 Sr Sr7 1 0.98864000 0.74671900 0.75000000 1 Sr Sr8 1 0.25328100 0.24192000 0.75000000 1 Sr Sr9 1 0.24192000 0.98864000 0.25000000 1 P P10 1 0.03117000 0.39910200 0.75000000 1 P P11 1 0.63206800 0.03117000 0.25000000 1 P P12 1 0.39910200 0.36793200 0.25000000 1 P P13 1 0.60089800 0.63206800 0.75000000 1 P P14 1 0.36793200 0.96883000 0.75000000 1 P P15 1 0.96883000 0.60089800 0.25000000 1 O O16 1 0.11872900 0.58201400 0.75000000 1 O O17 1 0.53671500 0.11872900 0.25000000 1 O O18 1 0.58201400 0.46328500 0.25000000 1 O O19 1 0.41798600 0.53671500 0.75000000 1 O O20 1 0.46328500 0.88127100 0.75000000 1 O O21 1 0.88127100 0.41798600 0.25000000 1 O O22 1 0.34422600 0.26066200 0.42113600 1 O O23 1 0.08356400 0.34422600 0.92113600 1 O O24 1 0.26066200 0.91643600 0.92113600 1 O O25 1 0.73933800 0.08356400 0.42113600 1 O O26 1 0.91643600 0.65577400 0.42113600 1 O O27 1 0.65577400 0.73933800 0.92113600 1 O O28 1 0.65577400 0.73933800 0.57886400 1 O O29 1 0.91643600 0.65577400 0.07886400 1 O O30 1 0.73933800 0.08356400 0.07886400 1 O O31 1 0.26066200 0.91643600 0.57886400 1 O O32 1 0.08356400 0.34422600 0.57886400 1 O O33 1 0.34422600 0.26066200 0.07886400 1 O O34 1 0.14975300 0.66975200 0.25000000 1 O O35 1 0.48000100 0.14975300 0.75000000 1 O O36 1 0.66975200 0.51999900 0.75000000 1 O O37 1 0.33024800 0.48000100 0.25000000 1 O O38 1 0.51999900 0.85024700 0.25000000 1 O O39 1 0.85024700 0.33024800 0.75000000 1 F F40 1 0.00000000 0.00000000 0.75000000 1 F F41 1 0.00000000 0.00000000 0.25000000 1 " 18845,mp-18845,False,0.0,-2.6401733755000008,2002,"# generated using pymatgen data_Ba2FeWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83495678 _cell_length_b 8.37512565 _cell_length_c 5.83619687 _cell_angle_alpha 89.99520769 _cell_angle_beta 91.73558825 _cell_angle_gamma 89.99480548 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2FeWO6 _chemical_formula_sum 'Ba4 Fe2 W2 O12' _cell_volume 285.07532119 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00004100 0.24995800 0.49999900 1 Ba Ba1 1 0.50000200 0.74996400 0.99995900 1 Ba Ba2 1 0.49999900 0.25003800 0.00004000 1 Ba Ba3 1 0.99995800 0.75004100 0.50000100 1 Fe Fe4 1 0.49999800 0.00000000 0.49999800 1 Fe Fe5 1 0.00000300 0.49999400 0.00000700 1 W W6 1 0.99999700 0.00000100 0.00000200 1 W W7 1 0.49999900 0.50000200 0.49999900 1 O O8 1 0.26598900 0.50000600 0.73382000 1 O O9 1 0.76613900 0.00000500 0.23390500 1 O O10 1 0.24219000 0.99996200 0.24229600 1 O O11 1 0.74238700 0.50000000 0.74215400 1 O O12 1 0.25760900 0.50000300 0.25784400 1 O O13 1 0.75781200 0.00003800 0.75770700 1 O O14 1 0.23386200 0.99999500 0.76608800 1 O O15 1 0.73401300 0.49999700 0.26617700 1 O O16 1 0.00000700 0.23398300 0.00000100 1 O O17 1 0.49996900 0.73392500 0.49995600 1 O O18 1 0.99999100 0.76601600 0.00000300 1 O O19 1 0.50003500 0.26607400 0.50004400 1 " 561445,mp-561445,False,0.009618756250000082,-2.3248669159722226,2002,"# generated using pymatgen data_FePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56730100 _cell_length_b 5.60502600 _cell_length_c 9.37528535 _cell_angle_alpha 60.19331418 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePO4 _chemical_formula_sum 'Fe4 P4 O16' _cell_volume 345.04557696 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.30888500 0.32881800 0.56017700 1 Fe Fe1 1 0.80888500 0.67118200 0.93982300 1 Fe Fe2 1 0.69111500 0.67118200 0.43982300 1 Fe Fe3 1 0.19111500 0.32881800 0.06017700 1 P P4 1 0.45471500 0.68404600 0.73019000 1 P P5 1 0.54528500 0.31595400 0.26981000 1 P P6 1 0.04528500 0.68404600 0.23019000 1 P P7 1 0.95471500 0.31595400 0.76981000 1 O O8 1 0.85733500 0.51735800 0.61255300 1 O O9 1 0.34971300 0.95206100 0.63293900 1 O O10 1 0.84971300 0.04793900 0.86706100 1 O O11 1 0.64210100 0.74067400 0.76725200 1 O O12 1 0.64266500 0.51735800 0.11255300 1 O O13 1 0.97316800 0.44917300 0.88436700 1 O O14 1 0.35733500 0.48264200 0.88744700 1 O O15 1 0.52683200 0.44917300 0.38436700 1 O O16 1 0.14210100 0.25932600 0.73274800 1 O O17 1 0.14266500 0.48264200 0.38744700 1 O O18 1 0.15028700 0.95206100 0.13293900 1 O O19 1 0.65028700 0.04793900 0.36706100 1 O O20 1 0.47316800 0.55082700 0.61563300 1 O O21 1 0.35789900 0.25932600 0.23274800 1 O O22 1 0.85789900 0.74067400 0.26725200 1 O O23 1 0.02683200 0.55082700 0.11563300 1 " 570138,mp-570138,False,0.0,-0.6399629322222222,2002,"# generated using pymatgen data_Tb2Al4NiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.16489095 _cell_length_b 10.16489095 _cell_length_c 10.16489095 _cell_angle_alpha 156.43891414 _cell_angle_beta 156.43891414 _cell_angle_gamma 33.56399255 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Al4NiGe2 _chemical_formula_sum 'Tb2 Al4 Ni1 Ge2' _cell_volume 167.65750084 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.81401900 0.81401900 0.00000000 1 Tb Tb1 1 0.18598100 0.18598100 0.00000000 1 Al Al2 1 0.43269500 0.93269500 0.50000000 1 Al Al3 1 0.93269500 0.43269500 0.50000000 1 Al Al4 1 0.06730500 0.56730500 0.50000000 1 Al Al5 1 0.56730500 0.06730500 0.50000000 1 Ni Ni6 1 0.00000000 0.00000000 0.00000000 1 Ge Ge7 1 0.66227400 0.66227400 0.00000000 1 Ge Ge8 1 0.33772600 0.33772600 0.00000000 1 " 30111,mp-30111,False,0.0,-1.8700124058333338,2002,"# generated using pymatgen data_BaLaI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.28414810 _cell_length_b 9.28414810 _cell_length_c 7.56438582 _cell_angle_alpha 72.10839030 _cell_angle_beta 72.10839030 _cell_angle_gamma 111.01421814 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaI4 _chemical_formula_sum 'Ba2 La2 I8' _cell_volume 511.30240818 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.63430700 0.36569300 0.25000000 1 Ba Ba1 1 0.36569300 0.63430700 0.75000000 1 La La2 1 0.00070400 0.99929600 0.75000000 1 La La3 1 0.99929600 0.00070400 0.25000000 1 I I4 1 0.64173400 0.76769400 0.22018000 1 I I5 1 0.23230600 0.35826600 0.27982000 1 I I6 1 0.35826600 0.23230600 0.77982000 1 I I7 1 0.76769400 0.64173400 0.72018000 1 I I8 1 0.71091700 0.05743500 0.58491600 1 I I9 1 0.94256500 0.28908300 0.91508400 1 I I10 1 0.28908300 0.94256500 0.41508400 1 I I11 1 0.05743500 0.71091700 0.08491600 1 " 21826,mp-21826,False,0.0,-0.3636608650000007,2002,"# generated using pymatgen data_UNi5Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.89347200 _cell_length_b 6.77256000 _cell_length_c 19.01832300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UNi5Ge3 _chemical_formula_sum 'U4 Ni20 Ge12' _cell_volume 501.48983686 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.25000000 0.62182500 0.64550400 1 U U1 1 0.75000000 0.37817500 0.35449600 1 U U2 1 0.75000000 0.12182500 0.85449600 1 U U3 1 0.25000000 0.87817500 0.14550400 1 Ni Ni4 1 0.75000000 0.85558100 0.39098800 1 Ni Ni5 1 0.25000000 0.41086800 0.78877800 1 Ni Ni6 1 0.75000000 0.58913200 0.21122200 1 Ni Ni7 1 0.75000000 0.91086800 0.71122200 1 Ni Ni8 1 0.25000000 0.69314700 0.29922600 1 Ni Ni9 1 0.75000000 0.30685300 0.70077400 1 Ni Ni10 1 0.75000000 0.19314700 0.20077400 1 Ni Ni11 1 0.25000000 0.80685300 0.79922600 1 Ni Ni12 1 0.25000000 0.36897500 0.49622300 1 Ni Ni13 1 0.75000000 0.63102500 0.50377700 1 Ni Ni14 1 0.75000000 0.86897500 0.00377700 1 Ni Ni15 1 0.25000000 0.13102500 0.99622300 1 Ni Ni16 1 0.25000000 0.62047600 0.01490400 1 Ni Ni17 1 0.75000000 0.37952400 0.98509600 1 Ni Ni18 1 0.75000000 0.12047600 0.48509600 1 Ni Ni19 1 0.25000000 0.14441900 0.60901200 1 Ni Ni20 1 0.25000000 0.35558100 0.10901200 1 Ni Ni21 1 0.75000000 0.64441900 0.89098800 1 Ni Ni22 1 0.25000000 0.87952400 0.51490400 1 Ni Ni23 1 0.25000000 0.08913200 0.28877800 1 Ge Ge24 1 0.25000000 0.10543800 0.73203900 1 Ge Ge25 1 0.25000000 0.64642600 0.42378400 1 Ge Ge26 1 0.75000000 0.35357400 0.57621600 1 Ge Ge27 1 0.75000000 0.14642600 0.07621600 1 Ge Ge28 1 0.25000000 0.09293200 0.41258800 1 Ge Ge29 1 0.75000000 0.90706800 0.58741200 1 Ge Ge30 1 0.75000000 0.59293200 0.08741200 1 Ge Ge31 1 0.25000000 0.40706800 0.91258800 1 Ge Ge32 1 0.25000000 0.85357400 0.92378400 1 Ge Ge33 1 0.75000000 0.60543800 0.76796100 1 Ge Ge34 1 0.75000000 0.89456200 0.26796100 1 Ge Ge35 1 0.25000000 0.39456200 0.23203900 1 " 19405,mp-19405,False,0.06647125599999892,-0.6142958486666664,2002,"# generated using pymatgen data_Ni(AgO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97241580 _cell_length_b 7.97241580 _cell_length_c 7.97241613 _cell_angle_alpha 21.91834714 _cell_angle_beta 21.91834714 _cell_angle_gamma 21.91834938 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni(AgO)2 _chemical_formula_sum 'Ni1 Ag2 O2' _cell_volume 61.89327389 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 0.78522200 0.78522200 0.78522200 1 Ag Ag2 1 0.21477800 0.21477800 0.21477800 1 O O3 1 0.61995100 0.61995100 0.61995100 1 O O4 1 0.38004900 0.38004900 0.38004900 1 " 1197695,mp-1197695,False,0.06463451203124837,-2.115517054557292,2002,"# generated using pymatgen data_RbU(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.40619800 _cell_length_b 9.06746200 _cell_length_c 13.16069381 _cell_angle_alpha 49.53645975 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbU(SeO4)2 _chemical_formula_sum 'Rb4 U4 Se8 O32' _cell_volume 944.79592548 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.56025200 0.27351200 0.44182000 1 Rb Rb1 1 0.93974800 0.27351200 0.94182000 1 Rb Rb2 1 0.43974800 0.72648800 0.55818000 1 Rb Rb3 1 0.06025200 0.72648800 0.05818000 1 U U4 1 0.79641500 0.81067100 0.31400800 1 U U5 1 0.70358500 0.81067100 0.81400800 1 U U6 1 0.20358500 0.18932900 0.68599200 1 U U7 1 0.29641500 0.18932900 0.18599200 1 Se Se8 1 0.96634400 0.20241700 0.30342200 1 Se Se9 1 0.53365600 0.20241700 0.80342200 1 Se Se10 1 0.03365600 0.79758300 0.69657800 1 Se Se11 1 0.46634400 0.79758300 0.19657800 1 Se Se12 1 0.12632700 0.71266000 0.40162400 1 Se Se13 1 0.37367300 0.71266000 0.90162400 1 Se Se14 1 0.87367300 0.28734000 0.59837600 1 Se Se15 1 0.62632700 0.28734000 0.09837600 1 O O16 1 0.87143800 0.38087900 0.26431900 1 O O17 1 0.62856200 0.38087900 0.76431900 1 O O18 1 0.12856200 0.61912100 0.73568100 1 O O19 1 0.37143800 0.61912100 0.23568100 1 O O20 1 0.90377800 0.10834200 0.23567600 1 O O21 1 0.59622200 0.10834200 0.73567600 1 O O22 1 0.09622200 0.89165800 0.76432400 1 O O23 1 0.40377800 0.89165800 0.26432400 1 O O24 1 0.97298900 0.70792700 0.45608400 1 O O25 1 0.52701100 0.70792700 0.95608400 1 O O26 1 0.02701100 0.29207300 0.54391600 1 O O27 1 0.47298900 0.29207300 0.04391600 1 O O28 1 0.18955900 0.91165100 0.37610000 1 O O29 1 0.31044100 0.91165100 0.87610000 1 O O30 1 0.81044100 0.08834900 0.62390000 1 O O31 1 0.68955900 0.08834900 0.12390000 1 O O32 1 0.79293100 0.47231400 0.45532600 1 O O33 1 0.70706900 0.47231400 0.95532600 1 O O34 1 0.20706900 0.52768600 0.54467400 1 O O35 1 0.29293100 0.52768600 0.04467400 1 O O36 1 0.60929200 0.69192300 0.27631500 1 O O37 1 0.89070800 0.69192300 0.77631500 1 O O38 1 0.39070800 0.30807700 0.72368500 1 O O39 1 0.10929200 0.30807700 0.22368500 1 O O40 1 0.90022700 0.82666400 0.19458800 1 O O41 1 0.59977300 0.82666400 0.69458800 1 O O42 1 0.09977300 0.17333600 0.80541200 1 O O43 1 0.40022700 0.17333600 0.30541200 1 O O44 1 0.69834400 0.81807100 0.42537700 1 O O45 1 0.80165600 0.81807100 0.92537700 1 O O46 1 0.30165600 0.18192900 0.57462300 1 O O47 1 0.19834400 0.18192900 0.07462300 1 " 3289,mp-3289,False,0.0,-0.3116348224999997,2002,"# generated using pymatgen data_LaMgNi4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03597914 _cell_length_b 5.03597914 _cell_length_c 5.03597914 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgNi4 _chemical_formula_sum 'La1 Mg1 Ni4' _cell_volume 90.31019287 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.25000000 0.25000000 0.25000000 1 Ni Ni2 1 0.62334800 0.62334800 0.62334800 1 Ni Ni3 1 0.62334800 0.62334800 0.12995500 1 Ni Ni4 1 0.12995500 0.62334800 0.62334800 1 Ni Ni5 1 0.62334800 0.12995500 0.62334800 1 " 569015,mp-569015,False,0.0,-0.3541237337500001,2002,"# generated using pymatgen data_MgCuAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.99022800 _cell_length_b 7.41702200 _cell_length_c 13.55369400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCuAs _chemical_formula_sum 'Mg8 Cu8 As8' _cell_volume 401.12982625 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.25000000 0.32656800 0.14222800 1 Mg Mg1 1 0.25000000 0.44271300 0.39250300 1 Mg Mg2 1 0.75000000 0.94271300 0.10749700 1 Mg Mg3 1 0.75000000 0.82656800 0.35777200 1 Mg Mg4 1 0.75000000 0.55728700 0.60749700 1 Mg Mg5 1 0.75000000 0.67343200 0.85777200 1 Mg Mg6 1 0.25000000 0.05728700 0.89250300 1 Mg Mg7 1 0.25000000 0.17343200 0.64222800 1 Cu Cu8 1 0.25000000 0.06962400 0.43531300 1 Cu Cu9 1 0.25000000 0.69950900 0.18638200 1 Cu Cu10 1 0.75000000 0.56962400 0.06468700 1 Cu Cu11 1 0.25000000 0.43037600 0.93531300 1 Cu Cu12 1 0.25000000 0.80049100 0.68638200 1 Cu Cu13 1 0.75000000 0.93037600 0.56468700 1 Cu Cu14 1 0.75000000 0.30049100 0.81361800 1 Cu Cu15 1 0.75000000 0.19950900 0.31361800 1 As As16 1 0.25000000 0.74735600 0.49989600 1 As As17 1 0.75000000 0.25264400 0.50010400 1 As As18 1 0.75000000 0.24735600 0.00010400 1 As As19 1 0.25000000 0.02035900 0.24764500 1 As As20 1 0.75000000 0.52035900 0.25235500 1 As As21 1 0.25000000 0.47964100 0.74764500 1 As As22 1 0.25000000 0.75264400 0.99989600 1 As As23 1 0.75000000 0.97964100 0.75235500 1 " 568670,mp-568670,False,0.0,-2.501235147241379,2002,"# generated using pymatgen data_Cs2NaTbCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73263267 _cell_length_b 7.73263267 _cell_length_c 7.73263267 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2NaTbCl6 _chemical_formula_sum 'Cs2 Na1 Tb1 Cl6' _cell_volume 326.93931080 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Na Na2 1 0.50000000 0.50000000 0.50000000 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 Cl Cl4 1 0.75710000 0.24290000 0.24290000 1 Cl Cl5 1 0.24290000 0.24290000 0.75710000 1 Cl Cl6 1 0.24290000 0.75710000 0.75710000 1 Cl Cl7 1 0.24290000 0.75710000 0.24290000 1 Cl Cl8 1 0.75710000 0.24290000 0.75710000 1 Cl Cl9 1 0.75710000 0.75710000 0.24290000 1 " 30092,mp-30092,False,0.0,-2.081178084666667,2002,"# generated using pymatgen data_TiCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16844800 _cell_length_b 10.74039100 _cell_length_c 10.75060654 _cell_angle_alpha 77.94590509 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiCl4 _chemical_formula_sum 'Ti4 Cl16' _cell_volume 809.45970661 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.57662000 0.25112500 0.36635300 1 Ti Ti1 1 0.07662000 0.74887500 0.13364700 1 Ti Ti2 1 0.42338000 0.74887500 0.63364700 1 Ti Ti3 1 0.92338000 0.25112500 0.86635300 1 Cl Cl4 1 0.57524100 0.41504800 0.20709400 1 Cl Cl5 1 0.07524100 0.58495200 0.29290600 1 Cl Cl6 1 0.42475900 0.58495200 0.79290600 1 Cl Cl7 1 0.92475900 0.41504800 0.70709400 1 Cl Cl8 1 0.63610200 0.19520600 0.91828100 1 Cl Cl9 1 0.13610200 0.80479400 0.58171900 1 Cl Cl10 1 0.36389800 0.80479400 0.08171900 1 Cl Cl11 1 0.86389800 0.19520600 0.41828100 1 Cl Cl12 1 0.06900300 0.09304500 0.80972800 1 Cl Cl13 1 0.56900300 0.90695500 0.69027200 1 Cl Cl14 1 0.93099700 0.90695500 0.19027200 1 Cl Cl15 1 0.43099700 0.09304500 0.30972800 1 Cl Cl16 1 0.06573300 0.30184400 0.02846200 1 Cl Cl17 1 0.56573300 0.69815600 0.47153800 1 Cl Cl18 1 0.93426700 0.69815600 0.97153800 1 Cl Cl19 1 0.43426700 0.30184400 0.52846200 1 " 1193519,mp-1193519,False,0.755437760848217,-1.7091493880952382,2002,"# generated using pymatgen data_LiU2Cl3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.85185574 _cell_length_b 8.69444372 _cell_length_c 8.71341464 _cell_angle_alpha 111.14802653 _cell_angle_beta 93.68284366 _cell_angle_gamma 95.14357800 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiU2Cl3O8 _chemical_formula_sum 'Li2 U4 Cl6 O16' _cell_volume 549.55274229 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.63810000 0.19193100 0.77629600 1 Li Li1 1 0.36190000 0.80806900 0.22370400 1 U U2 1 0.18669100 0.19329700 0.20544900 1 U U3 1 0.81330900 0.80670300 0.79455100 1 U U4 1 0.62958400 0.51636900 0.33803300 1 U U5 1 0.37041600 0.48363100 0.66196700 1 Cl Cl6 1 0.44622700 0.29579300 0.02172300 1 Cl Cl7 1 0.55377300 0.70420700 0.97827700 1 Cl Cl8 1 0.88794400 0.97039200 0.14103700 1 Cl Cl9 1 0.11205600 0.02960800 0.85896300 1 Cl Cl10 1 0.09023000 0.24566900 0.52048900 1 Cl Cl11 1 0.90977000 0.75433100 0.47951100 1 O O12 1 0.30766500 0.02586900 0.21287600 1 O O13 1 0.69233400 0.97413100 0.78712400 1 O O14 1 0.07011100 0.35406300 0.18626500 1 O O15 1 0.92988900 0.64593700 0.81373500 1 O O16 1 0.74724800 0.35180900 0.34766400 1 O O17 1 0.25275200 0.64819100 0.65233600 1 O O18 1 0.50577500 0.67701800 0.31540200 1 O O19 1 0.49422500 0.32298200 0.68459800 1 O O20 1 0.38555000 0.38405900 0.38549400 1 O O21 1 0.61445000 0.61594100 0.61450600 1 O O22 1 0.71839300 0.46072700 0.06984600 1 O O23 1 0.28160700 0.53927300 0.93015400 1 O O24 1 0.87174500 0.32126200 0.83340400 1 O O25 1 0.12825500 0.67873800 0.16659600 1 O O26 1 0.56721100 0.02105700 0.47555600 1 O O27 1 0.43278900 0.97894300 0.52444400 1 " 30093,mp-30093,False,0.004177689444440524,-2.484199457222223,2002,"# generated using pymatgen data_Ba3FeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.39739600 _cell_length_b 8.40521600 _cell_length_c 10.55791300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3FeO5 _chemical_formula_sum 'Ba12 Fe4 O20' _cell_volume 656.45630766 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.61302000 0.25000000 0.97147400 1 Ba Ba1 1 0.11302000 0.75000000 0.52852600 1 Ba Ba2 1 0.38698000 0.75000000 0.02852600 1 Ba Ba3 1 0.88698000 0.25000000 0.47147400 1 Ba Ba4 1 0.41410700 0.02519400 0.32093300 1 Ba Ba5 1 0.91410700 0.97480700 0.17906700 1 Ba Ba6 1 0.58589300 0.52519300 0.67906700 1 Ba Ba7 1 0.08589300 0.47480700 0.82093300 1 Ba Ba8 1 0.58589300 0.97480700 0.67906700 1 Ba Ba9 1 0.08589300 0.02519400 0.82093300 1 Ba Ba10 1 0.41410700 0.47480700 0.32093300 1 Ba Ba11 1 0.91410700 0.52519300 0.17906700 1 Fe Fe12 1 0.30465600 0.25000000 0.59452400 1 Fe Fe13 1 0.80465600 0.75000000 0.90547600 1 Fe Fe14 1 0.69534400 0.75000000 0.40547600 1 Fe Fe15 1 0.19534400 0.25000000 0.09452400 1 O O16 1 0.83549000 0.25000000 0.72280200 1 O O17 1 0.33549000 0.75000000 0.77719800 1 O O18 1 0.16451000 0.75000000 0.27719800 1 O O19 1 0.66451000 0.25000000 0.22280200 1 O O20 1 0.51217200 0.25000000 0.49855100 1 O O21 1 0.01217200 0.75000000 0.00144900 1 O O22 1 0.48782800 0.75000000 0.50144900 1 O O23 1 0.98782800 0.25000000 0.99855100 1 O O24 1 0.29986600 0.05626800 0.06289800 1 O O25 1 0.79986600 0.94373200 0.43710200 1 O O26 1 0.70013400 0.55626800 0.93710200 1 O O27 1 0.20013400 0.44373200 0.56289800 1 O O28 1 0.70013400 0.94373200 0.93710200 1 O O29 1 0.20013400 0.05626800 0.56289800 1 O O30 1 0.29986600 0.44373200 0.06289800 1 O O31 1 0.79986600 0.55626800 0.43710200 1 O O32 1 0.14444800 0.25000000 0.26878000 1 O O33 1 0.64444800 0.75000000 0.23122000 1 O O34 1 0.85555200 0.75000000 0.73122000 1 O O35 1 0.35555200 0.25000000 0.76878000 1 " 568742,mp-568742,False,0.001971464791666211,-0.5646158037499999,2002,"# generated using pymatgen data_HgI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.14944100 _cell_length_b 9.14944100 _cell_length_c 13.24801800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgI2 _chemical_formula_sum 'Hg8 I16' _cell_volume 1109.02166790 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.25186300 0.50000000 0.87730400 1 Hg Hg1 1 0.50000000 0.74813700 0.12269600 1 Hg Hg2 1 0.75186300 0.00000000 0.62269600 1 Hg Hg3 1 0.50000000 0.25186300 0.12269600 1 Hg Hg4 1 0.74813700 0.50000000 0.87730400 1 Hg Hg5 1 0.00000000 0.75186300 0.37730400 1 Hg Hg6 1 0.00000000 0.24813700 0.37730400 1 Hg Hg7 1 0.24813700 0.00000000 0.62269600 1 I I8 1 0.00000000 0.00000000 0.75504800 1 I I9 1 0.50000000 0.00000000 0.25249700 1 I I10 1 0.24202300 0.75797700 0.00000000 1 I I11 1 0.74202300 0.25797700 0.50000000 1 I I12 1 0.00000000 0.00000000 0.24495200 1 I I13 1 0.25797700 0.25797700 0.50000000 1 I I14 1 0.25797700 0.74202300 0.50000000 1 I I15 1 0.50000000 0.00000000 0.75249700 1 I I16 1 0.50000000 0.50000000 0.25504800 1 I I17 1 0.74202300 0.74202300 0.50000000 1 I I18 1 0.50000000 0.50000000 0.74495200 1 I I19 1 0.00000000 0.50000000 0.24750300 1 I I20 1 0.24202300 0.24202300 0.00000000 1 I I21 1 0.75797700 0.75797700 0.00000000 1 I I22 1 0.75797700 0.24202300 0.00000000 1 I I23 1 0.00000000 0.50000000 0.74750300 1 " 1203914,mp-1203914,False,0.13443102104166815,-2.2606297180555543,2002,"# generated using pymatgen data_RbIn(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65510700 _cell_length_b 9.76203300 _cell_length_c 9.87005253 _cell_angle_alpha 63.47111742 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbIn(PO4)2 _chemical_formula_sum 'Rb4 In4 P8 O32' _cell_volume 746.12937546 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.36613600 0.08775200 0.82538400 1 Rb Rb1 1 0.86613600 0.41224800 0.17461600 1 Rb Rb2 1 0.63386400 0.91224800 0.17461600 1 Rb Rb3 1 0.13386400 0.58775200 0.82538400 1 In In4 1 0.62504900 0.49203300 0.74430000 1 In In5 1 0.12504900 0.00796700 0.25570000 1 In In6 1 0.37495100 0.50796700 0.25570000 1 In In7 1 0.87495100 0.99203300 0.74430000 1 P P8 1 0.67486700 0.32670100 0.51177700 1 P P9 1 0.17486700 0.17329900 0.48822300 1 P P10 1 0.32513300 0.67329900 0.48822300 1 P P11 1 0.82513300 0.82670100 0.51177700 1 P P12 1 0.56924800 0.73352100 0.90701600 1 P P13 1 0.06924800 0.76647900 0.09298400 1 P P14 1 0.43075200 0.26647900 0.09298400 1 P P15 1 0.93075200 0.23352100 0.90701600 1 O O16 1 0.58541000 0.34399800 0.63791300 1 O O17 1 0.08541000 0.15600200 0.36208700 1 O O18 1 0.41459000 0.65600200 0.36208700 1 O O19 1 0.91459000 0.84399800 0.63791300 1 O O20 1 0.58058800 0.37980000 0.36491400 1 O O21 1 0.08058800 0.12020000 0.63508600 1 O O22 1 0.41941200 0.62020000 0.63508600 1 O O23 1 0.91941200 0.87980000 0.36491400 1 O O24 1 0.73239500 0.15954900 0.56144300 1 O O25 1 0.23239500 0.34045100 0.43855700 1 O O26 1 0.26760500 0.84045100 0.43855700 1 O O27 1 0.76760500 0.65954900 0.56144300 1 O O28 1 0.66292800 0.90434400 0.47877800 1 O O29 1 0.16292800 0.59565600 0.52122200 1 O O30 1 0.33707200 0.09565600 0.52122200 1 O O31 1 0.83707200 0.40434400 0.47877800 1 O O32 1 0.66437400 0.88114400 0.85950000 1 O O33 1 0.16437400 0.61885600 0.14050000 1 O O34 1 0.33562600 0.11885600 0.14050000 1 O O35 1 0.83562600 0.38114400 0.85950000 1 O O36 1 0.52067600 0.68034400 0.07541500 1 O O37 1 0.02067600 0.81965600 0.92458500 1 O O38 1 0.47932400 0.31965600 0.92458500 1 O O39 1 0.97932400 0.18034400 0.07541500 1 O O40 1 0.65665500 0.60928100 0.88317300 1 O O41 1 0.15665500 0.89071900 0.11682700 1 O O42 1 0.34334500 0.39071900 0.11682700 1 O O43 1 0.84334500 0.10928100 0.88317300 1 O O44 1 0.59587500 0.23238200 0.16334600 1 O O45 1 0.09587500 0.26761800 0.83665400 1 O O46 1 0.40412500 0.76761800 0.83665400 1 O O47 1 0.90412500 0.73238200 0.16334600 1 " 7157,mp-7157,False,0.0,-0.42058934800000003,2002,"# generated using pymatgen data_Tb(AlGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.28965457 _cell_length_b 4.28965457 _cell_length_c 6.63536100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000885 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(AlGe)2 _chemical_formula_sum 'Tb1 Al2 Ge2' _cell_volume 105.74011844 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.66666700 0.33333300 0.35372400 1 Al Al2 1 0.33333300 0.66666700 0.64627600 1 Ge Ge3 1 0.66666700 0.33333300 0.74126200 1 Ge Ge4 1 0.33333300 0.66666700 0.25873800 1 " 30094,mp-30094,False,0.13903318024999667,-0.17973474175000065,2002,"# generated using pymatgen data_H2CN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.60482200 _cell_length_b 3.91292600 _cell_length_c 9.12784526 _cell_angle_alpha 88.62632192 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2CN2 _chemical_formula_sum 'H16 C8 N16' _cell_volume 450.07178795 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.68516100 0.14447200 0.36672600 1 H H1 1 0.18516100 0.85552800 0.13327400 1 H H2 1 0.31483900 0.85552800 0.63327400 1 H H3 1 0.81483900 0.14447200 0.86672600 1 H H4 1 0.44869400 0.83370500 0.63937900 1 H H5 1 0.05130600 0.83370500 0.13937900 1 H H6 1 0.55130600 0.16629500 0.36062100 1 H H7 1 0.88954800 0.85214100 0.96262300 1 H H8 1 0.61576600 0.84585100 0.27415500 1 H H9 1 0.11576600 0.15414900 0.22584500 1 H H10 1 0.38423400 0.15414900 0.72584500 1 H H11 1 0.94869400 0.16629500 0.86062100 1 H H12 1 0.61045200 0.85214100 0.46262300 1 H H13 1 0.38954800 0.14785900 0.53737700 1 H H14 1 0.11045200 0.14785900 0.03737700 1 H H15 1 0.88423400 0.84585100 0.77415500 1 C C16 1 0.87282900 0.50733200 0.24889300 1 C C17 1 0.37282900 0.49266800 0.25110700 1 C C18 1 0.12717100 0.49266800 0.75110700 1 C C19 1 0.85850900 0.49851800 0.49925400 1 C C20 1 0.62717100 0.50733200 0.74889300 1 C C21 1 0.14149100 0.50148200 0.50074600 1 C C22 1 0.64149100 0.49851800 0.99925400 1 C C23 1 0.35850900 0.50148200 0.00074600 1 N N24 1 0.88418000 0.00242200 0.86648600 1 N N25 1 0.11582000 0.99757800 0.13351400 1 N N26 1 0.38418000 0.99757800 0.63351400 1 N N27 1 0.61582000 0.00242200 0.36648600 1 N N28 1 0.90822800 0.58687000 0.13302100 1 N N29 1 0.40822800 0.41313000 0.36697900 1 N N30 1 0.09177200 0.41313000 0.86697900 1 N N31 1 0.59177200 0.58687000 0.63302100 1 N N32 1 0.82790200 0.40209000 0.36991200 1 N N33 1 0.32790200 0.59791000 0.13008800 1 N N34 1 0.17209800 0.59791000 0.63008800 1 N N35 1 0.67209800 0.40209000 0.86991200 1 N N36 1 0.87857100 0.56816300 0.62102200 1 N N37 1 0.37857100 0.43183700 0.87897800 1 N N38 1 0.12142900 0.43183700 0.37897800 1 N N39 1 0.62142900 0.56816300 0.12102200 1 " 569350,mp-569350,False,0.0,-1.0354095986111114,2002,"# generated using pymatgen data_La5Sn3Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.71212837 _cell_length_b 9.71212837 _cell_length_c 7.01613700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000252 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Sn3Br _chemical_formula_sum 'La10 Sn6 Br2' _cell_volume 573.13576387 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.26876200 0.26876200 0.75000000 1 La La1 1 0.00000000 0.73123800 0.75000000 1 La La2 1 0.73123800 0.00000000 0.75000000 1 La La3 1 0.00000000 0.26876200 0.25000000 1 La La4 1 0.33333300 0.66666700 0.50000000 1 La La5 1 0.73123800 0.73123800 0.25000000 1 La La6 1 0.66666700 0.33333300 0.50000000 1 La La7 1 0.26876200 0.00000000 0.25000000 1 La La8 1 0.33333300 0.66666700 0.00000000 1 La La9 1 0.66666700 0.33333300 0.00000000 1 Sn Sn10 1 0.61355700 0.00000000 0.25000000 1 Sn Sn11 1 0.00000000 0.38644300 0.75000000 1 Sn Sn12 1 0.38644300 0.00000000 0.75000000 1 Sn Sn13 1 0.61355700 0.61355700 0.75000000 1 Sn Sn14 1 0.00000000 0.61355700 0.25000000 1 Sn Sn15 1 0.38644300 0.38644300 0.25000000 1 Br Br16 1 0.00000000 0.00000000 0.00000000 1 Br Br17 1 0.00000000 0.00000000 0.50000000 1 " 30096,mp-30096,False,0.0,-0.9212115049999994,2002,"# generated using pymatgen data_Be2Te7Cl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53118700 _cell_length_b 10.33191600 _cell_length_c 16.82092900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be2Te7Cl6 _chemical_formula_sum 'Be4 Te14 Cl12' _cell_volume 961.27840446 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.00000000 0.50000000 0.41930900 1 Be Be1 1 0.50000000 0.00000000 0.08069100 1 Be Be2 1 0.00000000 0.50000000 0.58069100 1 Be Be3 1 0.50000000 0.00000000 0.91930900 1 Te Te4 1 0.50000000 0.50000000 0.76077300 1 Te Te5 1 0.00000000 0.00000000 0.73922700 1 Te Te6 1 0.50000000 0.50000000 0.23922700 1 Te Te7 1 0.00000000 0.00000000 0.26077300 1 Te Te8 1 0.32833400 0.89614200 0.62857500 1 Te Te9 1 0.82833400 0.60385800 0.87142500 1 Te Te10 1 0.17166600 0.39614200 0.87142500 1 Te Te11 1 0.67166600 0.10385800 0.62857500 1 Te Te12 1 0.67166600 0.10385800 0.37142500 1 Te Te13 1 0.17166600 0.39614200 0.12857500 1 Te Te14 1 0.82833400 0.60385800 0.12857500 1 Te Te15 1 0.32833400 0.89614200 0.37142500 1 Te Te16 1 0.50000000 0.50000000 0.00000000 1 Te Te17 1 0.00000000 0.00000000 0.50000000 1 Cl Cl18 1 0.34744700 0.86129900 0.14673200 1 Cl Cl19 1 0.84744700 0.63870100 0.35326800 1 Cl Cl20 1 0.15255300 0.36129900 0.35326800 1 Cl Cl21 1 0.65255300 0.13870100 0.14673200 1 Cl Cl22 1 0.65255300 0.13870100 0.85326800 1 Cl Cl23 1 0.15255300 0.36129900 0.64673200 1 Cl Cl24 1 0.84744700 0.63870100 0.64673200 1 Cl Cl25 1 0.34744700 0.86129900 0.85326800 1 Cl Cl26 1 0.26711500 0.08528000 0.00000000 1 Cl Cl27 1 0.76711500 0.41472000 0.50000000 1 Cl Cl28 1 0.73288500 0.91472000 0.00000000 1 Cl Cl29 1 0.23288500 0.58528000 0.50000000 1 " 7155,mp-7155,False,0.0,-1.6457234724937144,2002,"# generated using pymatgen data_CsErZnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.40679012 _cell_length_b 8.40679012 _cell_length_c 10.94724500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.34773728 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsErZnSe3 _chemical_formula_sum 'Cs2 Er2 Zn2 Se6' _cell_volume 370.97708284 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74412300 0.25587700 0.25000000 1 Cs Cs1 1 0.25587700 0.74412300 0.75000000 1 Er Er2 1 0.00000000 0.00000000 0.50000000 1 Er Er3 1 0.00000000 0.00000000 0.00000000 1 Zn Zn4 1 0.46289300 0.53710700 0.25000000 1 Zn Zn5 1 0.53710700 0.46289300 0.75000000 1 Se Se6 1 0.05563600 0.94436400 0.25000000 1 Se Se7 1 0.94436400 0.05563600 0.75000000 1 Se Se8 1 0.61473000 0.38527000 0.94211100 1 Se Se9 1 0.38527000 0.61473000 0.05788900 1 Se Se10 1 0.38527000 0.61473000 0.44211100 1 Se Se11 1 0.61473000 0.38527000 0.55788900 1 " 30099,mp-30099,False,0.02043887048611115,-0.754733939097222,2002,"# generated using pymatgen data_PdSCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.68351800 _cell_length_b 8.29800700 _cell_length_c 9.71543727 _cell_angle_alpha 68.42120247 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PdSCl _chemical_formula_sum 'Pd12 S12 Cl12' _cell_volume 950.86318560 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.36559500 0.10273400 0.89722900 1 Pd Pd1 1 0.86559500 0.89726600 0.10277100 1 Pd Pd2 1 0.63440500 0.89726600 0.10277100 1 Pd Pd3 1 0.13440500 0.10273400 0.89722900 1 Pd Pd4 1 0.36598400 0.39916100 0.56046400 1 Pd Pd5 1 0.86598400 0.60083900 0.43953600 1 Pd Pd6 1 0.63401600 0.60083900 0.43953600 1 Pd Pd7 1 0.13401600 0.39916100 0.56046400 1 Pd Pd8 1 0.25000000 0.86557200 0.79036600 1 Pd Pd9 1 0.75000000 0.13442800 0.20963400 1 Pd Pd10 1 0.25000000 0.16249900 0.45308300 1 Pd Pd11 1 0.75000000 0.83750100 0.54691700 1 S S12 1 0.12771500 0.97301100 0.60303600 1 S S13 1 0.54310500 0.85492400 0.31886700 1 S S14 1 0.04310500 0.14507600 0.68113300 1 S S15 1 0.62771500 0.02698900 0.39696400 1 S S16 1 0.45689500 0.14507600 0.68113300 1 S S17 1 0.37228500 0.97301100 0.60303600 1 S S18 1 0.87228500 0.02698900 0.39696400 1 S S19 1 0.33412900 0.39712300 0.79523200 1 S S20 1 0.83412900 0.60287700 0.20476800 1 S S21 1 0.66587100 0.60287700 0.20476800 1 S S22 1 0.16587100 0.39712300 0.79523200 1 S S23 1 0.95689500 0.85492400 0.31886700 1 Cl Cl24 1 0.38958500 0.36017300 0.32817700 1 Cl Cl25 1 0.11041500 0.36017300 0.32817700 1 Cl Cl26 1 0.61041500 0.63982700 0.67182300 1 Cl Cl27 1 0.25000000 0.64593700 0.45690200 1 Cl Cl28 1 0.75000000 0.35406300 0.54309800 1 Cl Cl29 1 0.88927000 0.20672200 0.02798400 1 Cl Cl30 1 0.75000000 0.91960300 0.89905700 1 Cl Cl31 1 0.11073000 0.79327800 0.97201600 1 Cl Cl32 1 0.61073000 0.20672200 0.02798400 1 Cl Cl33 1 0.25000000 0.08039700 0.10094300 1 Cl Cl34 1 0.88958500 0.63982700 0.67182300 1 Cl Cl35 1 0.38927000 0.79327800 0.97201600 1 " 568895,mp-568895,False,0.0,-0.989472775,2002,"# generated using pymatgen data_BaSbAu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84555102 _cell_length_b 4.84555102 _cell_length_c 9.47830500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998667 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSbAu _chemical_formula_sum 'Ba2 Sb2 Au2' _cell_volume 192.72928569 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ba Ba1 1 0.00000000 0.00000000 0.50000000 1 Sb Sb2 1 0.66666700 0.33333300 0.25000000 1 Sb Sb3 1 0.33333300 0.66666700 0.75000000 1 Au Au4 1 0.33333300 0.66666700 0.25000000 1 Au Au5 1 0.66666700 0.33333300 0.75000000 1 " 680469,mp-680469,False,0.0,-1.1733078659210523,2002,"# generated using pymatgen data_La10Ga5Cl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.09911050 _cell_length_b 17.09911050 _cell_length_c 17.09911050 _cell_angle_alpha 152.63635466 _cell_angle_beta 152.63635466 _cell_angle_gamma 39.08473434 _symmetry_Int_Tables_number 1 _chemical_formula_structural La10Ga5Cl4 _chemical_formula_sum 'La20 Ga10 Cl8' _cell_volume 1054.35136292 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.10561200 0.60561200 0.84909600 1 La La1 1 0.86981500 0.03543200 0.50000000 1 La La2 1 0.13018500 0.96456800 0.50000000 1 La La3 1 0.25651700 0.10561200 0.50000000 1 La La4 1 0.65106100 0.65106100 0.00000000 1 La La5 1 0.63018500 0.13018500 0.16561700 1 La La6 1 0.39438800 0.24348300 0.50000000 1 La La7 1 0.46456800 0.63018500 0.50000000 1 La La8 1 0.75651700 0.25651700 0.15090400 1 La La9 1 0.15106100 0.15106100 0.00000000 1 La La10 1 0.34893900 0.34893900 0.00000000 1 La La11 1 0.53543200 0.36981500 0.50000000 1 La La12 1 0.36981500 0.86981500 0.83438300 1 La La13 1 0.74348300 0.89438800 0.50000000 1 La La14 1 0.03543200 0.53543200 0.16561700 1 La La15 1 0.24348300 0.74348300 0.84909600 1 La La16 1 0.60561200 0.75651700 0.50000000 1 La La17 1 0.89438800 0.39438800 0.15090400 1 La La18 1 0.96456800 0.46456800 0.83438300 1 La La19 1 0.84893900 0.84893900 0.00000000 1 Ga Ga20 1 0.75251400 0.25251400 0.74088300 1 Ga Ga21 1 0.01163100 0.75251400 0.50000000 1 Ga Ga22 1 0.25251400 0.51163100 0.50000000 1 Ga Ga23 1 0.74748600 0.48836900 0.50000000 1 Ga Ga24 1 0.98836900 0.24748600 0.50000000 1 Ga Ga25 1 0.48836900 0.98836900 0.74088300 1 Ga Ga26 1 0.24748600 0.74748600 0.25911700 1 Ga Ga27 1 0.25000000 0.25000000 0.00000000 1 Ga Ga28 1 0.75000000 0.75000000 0.00000000 1 Ga Ga29 1 0.51163100 0.01163100 0.25911700 1 Cl Cl30 1 0.05456600 0.05456600 0.00000000 1 Cl Cl31 1 0.13967800 0.36032200 0.50000000 1 Cl Cl32 1 0.86032200 0.63967800 0.50000000 1 Cl Cl33 1 0.36032200 0.86032200 0.22064400 1 Cl Cl34 1 0.55456600 0.55456600 0.00000000 1 Cl Cl35 1 0.44543400 0.44543400 0.00000000 1 Cl Cl36 1 0.94543400 0.94543400 0.00000000 1 Cl Cl37 1 0.63967800 0.13967800 0.77935600 1 " 1203874,mp-1203874,False,0.006204383725695983,-2.3286933394316733,2002,"# generated using pymatgen data_NaSnPHO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.97134100 _cell_length_b 5.31939600 _cell_length_c 19.36443800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSnPHO4F _chemical_formula_sum 'Na4 Sn4 P4 H4 O16 F4' _cell_volume 512.08348932 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25314900 0.25000000 0.50861700 1 Na Na1 1 0.75314900 0.25000000 0.99138300 1 Na Na2 1 0.74685100 0.75000000 0.49138300 1 Na Na3 1 0.24685100 0.75000000 0.00861700 1 Sn Sn4 1 0.70494100 0.25000000 0.36155600 1 Sn Sn5 1 0.20494100 0.25000000 0.13844400 1 Sn Sn6 1 0.29505900 0.75000000 0.63844400 1 Sn Sn7 1 0.79505900 0.75000000 0.86155600 1 P P8 1 0.27602700 0.75000000 0.37284000 1 P P9 1 0.77602700 0.75000000 0.12716000 1 P P10 1 0.72397300 0.25000000 0.62716000 1 P P11 1 0.22397300 0.25000000 0.87284000 1 H H12 1 0.20527000 0.75000000 0.26085100 1 H H13 1 0.70527000 0.75000000 0.23914900 1 H H14 1 0.79473000 0.25000000 0.73914900 1 H H15 1 0.29473000 0.25000000 0.76085100 1 O O16 1 0.40770400 0.98704800 0.40476700 1 O O17 1 0.90770400 0.51295200 0.09523300 1 O O18 1 0.59229600 0.48704800 0.59523300 1 O O19 1 0.09229600 0.01295200 0.90476700 1 O O20 1 0.59229600 0.01295200 0.59523300 1 O O21 1 0.09229600 0.48704800 0.90476700 1 O O22 1 0.40770400 0.51295200 0.40476700 1 O O23 1 0.90770400 0.98704800 0.09523300 1 O O24 1 0.97113500 0.75000000 0.37695600 1 O O25 1 0.47113500 0.75000000 0.12304400 1 O O26 1 0.02886500 0.25000000 0.62304400 1 O O27 1 0.52886500 0.25000000 0.87695600 1 O O28 1 0.36499200 0.75000000 0.29135400 1 O O29 1 0.86499200 0.75000000 0.20864600 1 O O30 1 0.63500800 0.25000000 0.70864600 1 O O31 1 0.13500800 0.25000000 0.79135400 1 F F32 1 0.83001200 0.25000000 0.46356600 1 F F33 1 0.33001200 0.25000000 0.03643400 1 F F34 1 0.16998800 0.75000000 0.53643400 1 F F35 1 0.66998800 0.75000000 0.96356600 1 " 30102,mp-30102,False,0.01914928916666625,-1.910067321666667,2002,"# generated using pymatgen data_BaPdCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00128800 _cell_length_b 7.75587700 _cell_length_c 12.68317300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPdCl4 _chemical_formula_sum 'Ba4 Pd4 Cl16' _cell_volume 688.71060774 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.75000000 0.14747700 1 Ba Ba1 1 0.00000000 0.25000000 0.35252300 1 Ba Ba2 1 0.50000000 0.25000000 0.85252300 1 Ba Ba3 1 0.00000000 0.75000000 0.64747700 1 Pd Pd4 1 0.00000000 0.50000000 0.00000000 1 Pd Pd5 1 0.50000000 0.50000000 0.50000000 1 Pd Pd6 1 0.50000000 0.00000000 0.50000000 1 Pd Pd7 1 0.00000000 0.00000000 0.00000000 1 Cl Cl8 1 0.88842300 0.47149900 0.82745900 1 Cl Cl9 1 0.38842300 0.52850100 0.67254100 1 Cl Cl10 1 0.61157700 0.97149900 0.67254100 1 Cl Cl11 1 0.11157700 0.02850100 0.82745900 1 Cl Cl12 1 0.11157700 0.52850100 0.17254100 1 Cl Cl13 1 0.61157700 0.47149900 0.32745900 1 Cl Cl14 1 0.38842300 0.02850100 0.32745900 1 Cl Cl15 1 0.88842300 0.97149900 0.17254100 1 Cl Cl16 1 0.79403700 0.90424800 0.43716000 1 Cl Cl17 1 0.29403700 0.09575200 0.06284000 1 Cl Cl18 1 0.70596300 0.40424800 0.06284000 1 Cl Cl19 1 0.20596300 0.59575200 0.43716000 1 Cl Cl20 1 0.20596300 0.09575200 0.56284000 1 Cl Cl21 1 0.70596300 0.90424800 0.93716000 1 Cl Cl22 1 0.29403700 0.59575200 0.93716000 1 Cl Cl23 1 0.79403700 0.40424800 0.56284000 1 " 1193408,mp-1193408,False,0.0,-2.5243058312555564,2002,"# generated using pymatgen data_KInBP2HO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.35194300 _cell_length_b 8.36161414 _cell_length_c 8.53586434 _cell_angle_alpha 88.22213575 _cell_angle_beta 79.63886252 _cell_angle_gamma 87.29829851 _symmetry_Int_Tables_number 1 _chemical_formula_structural KInBP2HO9 _chemical_formula_sum 'K2 In2 B2 P4 H2 O18' _cell_volume 375.24215987 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.28081100 0.17291200 0.88300900 1 K K1 1 0.71918900 0.82708800 0.11699100 1 In In2 1 0.27512600 0.69267300 0.80068600 1 In In3 1 0.72487400 0.30732700 0.19931400 1 B B4 1 0.10353300 0.76698900 0.44273300 1 B B5 1 0.89646700 0.23301100 0.55726700 1 P P6 1 0.21753100 0.56739200 0.18857900 1 P P7 1 0.78246900 0.43260800 0.81142100 1 P P8 1 0.80559200 0.92322800 0.69658800 1 P P9 1 0.19440800 0.07677200 0.30341200 1 H H10 1 0.38379500 0.60670800 0.48262700 1 H H11 1 0.61620500 0.39329200 0.51737300 1 O O12 1 0.25909700 0.69605000 0.05319500 1 O O13 1 0.74090300 0.30395000 0.94680500 1 O O14 1 0.27411600 0.68733200 0.54396200 1 O O15 1 0.72588400 0.31266800 0.45603800 1 O O16 1 0.02820200 0.91044800 0.78892500 1 O O17 1 0.97179800 0.08955200 0.21107500 1 O O18 1 0.55750600 0.87015500 0.79833900 1 O O19 1 0.44249400 0.12984500 0.20166100 1 O O20 1 0.91396000 0.57828000 0.85567600 1 O O21 1 0.08604000 0.42172000 0.14432400 1 O O22 1 0.86519700 0.82467400 0.54019900 1 O O23 1 0.13480300 0.17532600 0.45980100 1 O O24 1 0.03557200 0.64974000 0.33375500 1 O O25 1 0.96442800 0.35026000 0.66624500 1 O O26 1 0.75082100 0.10279200 0.64993000 1 O O27 1 0.24917900 0.89720800 0.35007000 1 O O28 1 0.47560600 0.52146000 0.24193100 1 O O29 1 0.52439400 0.47854000 0.75806900 1 " 16687,mp-16687,False,0.07754514208333418,-0.5150107220833338,2002,"# generated using pymatgen data_Ti5Sb2Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.86917770 _cell_length_b 7.86917770 _cell_length_c 7.86917770 _cell_angle_alpha 96.35558094 _cell_angle_beta 96.35558094 _cell_angle_gamma 141.13284998 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5Sb2Rh _chemical_formula_sum 'Ti10 Sb4 Rh2' _cell_volume 288.36191695 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.07334100 0.78920900 0.86255000 1 Ti Ti1 1 0.78920900 0.92665900 0.71586800 1 Ti Ti2 1 0.21079100 0.07334100 0.28413200 1 Ti Ti3 1 0.92665900 0.21079100 0.13745000 1 Ti Ti4 1 0.28920900 0.57334100 0.86255000 1 Ti Ti5 1 0.71079100 0.42665900 0.13745000 1 Ti Ti6 1 0.42665900 0.28920900 0.71586800 1 Ti Ti7 1 0.57334100 0.71079100 0.28413200 1 Ti Ti8 1 0.75000000 0.25000000 0.50000000 1 Ti Ti9 1 0.25000000 0.75000000 0.50000000 1 Sb Sb10 1 0.16339200 0.33660800 0.50000000 1 Sb Sb11 1 0.33660800 0.83660800 0.17321600 1 Sb Sb12 1 0.66339200 0.16339200 0.82678400 1 Sb Sb13 1 0.83660800 0.66339200 0.50000000 1 Rh Rh14 1 0.75000000 0.75000000 0.00000000 1 Rh Rh15 1 0.25000000 0.25000000 0.00000000 1 " 30097,mp-30097,False,0.0,-0.8253609358823527,2002,"# generated using pymatgen data_Bi2Te7Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59870800 _cell_length_b 13.55310458 _cell_length_c 15.51883624 _cell_angle_alpha 103.82341231 _cell_angle_beta 95.23459659 _cell_angle_gamma 96.45966563 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi2Te7Cl8 _chemical_formula_sum 'Bi4 Te14 Cl16' _cell_volume 1127.65633992 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.79160400 0.25940400 0.27426200 1 Bi Bi1 1 0.20839600 0.74059600 0.72573800 1 Bi Bi2 1 0.90575200 0.59181100 0.38978900 1 Bi Bi3 1 0.09424800 0.40818900 0.61021100 1 Te Te4 1 0.81171000 0.98237200 0.56286100 1 Te Te5 1 0.18829000 0.01762800 0.43713900 1 Te Te6 1 0.46732700 0.80926500 0.16628200 1 Te Te7 1 0.53267300 0.19073500 0.83371800 1 Te Te8 1 0.16981900 0.95675200 0.15111200 1 Te Te9 1 0.83018100 0.04324800 0.84888800 1 Te Te10 1 0.77858700 0.83643000 0.03564400 1 Te Te11 1 0.22141300 0.16357000 0.96435600 1 Te Te12 1 0.05834200 0.65033900 0.04655200 1 Te Te13 1 0.94165800 0.34966100 0.95344800 1 Te Te14 1 0.35430500 0.49133900 0.06834200 1 Te Te15 1 0.64569500 0.50866100 0.93165800 1 Te Te16 1 0.55944900 0.14710700 0.56386500 1 Te Te17 1 0.44055100 0.85289300 0.43613500 1 Cl Cl18 1 0.80283800 0.15281500 0.11134300 1 Cl Cl19 1 0.19716200 0.84718500 0.88865700 1 Cl Cl20 1 0.35400700 0.27535800 0.22945600 1 Cl Cl21 1 0.64599300 0.72464200 0.77054400 1 Cl Cl22 1 0.90308100 0.44950300 0.22529700 1 Cl Cl23 1 0.09691900 0.55049700 0.77470300 1 Cl Cl24 1 0.84574100 0.73850700 0.53519900 1 Cl Cl25 1 0.15425900 0.26149300 0.46480100 1 Cl Cl26 1 0.72732300 0.42328000 0.44112600 1 Cl Cl27 1 0.27267700 0.57672000 0.55887400 1 Cl Cl28 1 0.47122000 0.60328400 0.33036900 1 Cl Cl29 1 0.52878000 0.39671600 0.66963100 1 Cl Cl30 1 0.01250500 0.75721400 0.31312600 1 Cl Cl31 1 0.98749500 0.24278600 0.68687400 1 Cl Cl32 1 0.35471400 0.91859900 0.69167100 1 Cl Cl33 1 0.64528600 0.08140100 0.30832900 1 " 30113,mp-30113,False,0.0,-1.2438695542613638,2002,"# generated using pymatgen data_Zr(Se2Cl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.09774100 _cell_length_b 11.19150100 _cell_length_c 11.19374800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(Se2Cl3)2 _chemical_formula_sum 'Zr4 Se16 Cl24' _cell_volume 1390.26774962 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.00000000 0.50000000 1 Zr Zr1 1 0.00000000 0.50000000 0.50000000 1 Zr Zr2 1 0.00000000 0.00000000 0.00000000 1 Zr Zr3 1 0.50000000 0.50000000 0.00000000 1 Se Se4 1 0.10833300 0.89953000 0.50463800 1 Se Se5 1 0.39166700 0.60047000 0.50463800 1 Se Se6 1 0.60833300 0.10047000 0.99536200 1 Se Se7 1 0.89166700 0.39953000 0.99536200 1 Se Se8 1 0.89166700 0.10047000 0.49536200 1 Se Se9 1 0.60833300 0.39953000 0.49536200 1 Se Se10 1 0.39166700 0.89953000 0.00463800 1 Se Se11 1 0.10833300 0.60047000 0.00463800 1 Se Se12 1 0.91530500 0.90674500 0.42100500 1 Se Se13 1 0.58469500 0.59325500 0.42100500 1 Se Se14 1 0.41530500 0.09325500 0.07899500 1 Se Se15 1 0.08469500 0.40674500 0.07899500 1 Se Se16 1 0.08469500 0.09325500 0.57899500 1 Se Se17 1 0.41530500 0.40674500 0.57899500 1 Se Se18 1 0.58469500 0.90674500 0.92100500 1 Se Se19 1 0.91530500 0.59325500 0.92100500 1 Cl Cl20 1 0.67116600 0.03924300 0.35716600 1 Cl Cl21 1 0.82883400 0.46075700 0.35716600 1 Cl Cl22 1 0.17116600 0.96075700 0.14283400 1 Cl Cl23 1 0.32883400 0.53924300 0.14283400 1 Cl Cl24 1 0.32883400 0.96075700 0.64283400 1 Cl Cl25 1 0.17116600 0.53924300 0.64283400 1 Cl Cl26 1 0.82883400 0.03924300 0.85716600 1 Cl Cl27 1 0.67116600 0.46075700 0.85716600 1 Cl Cl28 1 0.43156000 0.82800800 0.37108900 1 Cl Cl29 1 0.06844000 0.67199200 0.37108900 1 Cl Cl30 1 0.93156000 0.17199200 0.12891100 1 Cl Cl31 1 0.56844000 0.32800800 0.12891100 1 Cl Cl32 1 0.56844000 0.17199200 0.62891100 1 Cl Cl33 1 0.93156000 0.32800800 0.62891100 1 Cl Cl34 1 0.06844000 0.82800800 0.87108900 1 Cl Cl35 1 0.43156000 0.67199200 0.87108900 1 Cl Cl36 1 0.62824600 0.86510400 0.61607000 1 Cl Cl37 1 0.87175400 0.63489600 0.61607000 1 Cl Cl38 1 0.12824600 0.13489600 0.88393000 1 Cl Cl39 1 0.37175400 0.36510400 0.88393000 1 Cl Cl40 1 0.62824600 0.63489600 0.11607000 1 Cl Cl41 1 0.87175400 0.86510400 0.11607000 1 Cl Cl42 1 0.12824600 0.36510400 0.38393000 1 Cl Cl43 1 0.37175400 0.13489600 0.38393000 1 " 1195118,mp-1195118,False,0.0006741397159135687,-1.9068149281818185,2002,"# generated using pymatgen data_BaTe3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36352000 _cell_length_b 10.46983000 _cell_length_c 15.89084601 _cell_angle_alpha 59.21254719 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTe3O7 _chemical_formula_sum 'Ba4 Te12 O28' _cell_volume 766.59524676 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.73994400 0.41906200 0.39596800 1 Ba Ba1 1 0.76005600 0.41906200 0.89596800 1 Ba Ba2 1 0.26005600 0.58093800 0.60403200 1 Ba Ba3 1 0.23994400 0.58093800 0.10403200 1 Te Te4 1 0.22496100 0.73576800 0.29212200 1 Te Te5 1 0.27503900 0.73576800 0.79212200 1 Te Te6 1 0.77503900 0.26423200 0.70787800 1 Te Te7 1 0.72496100 0.26423200 0.20787800 1 Te Te8 1 0.73725300 0.81144700 0.39358400 1 Te Te9 1 0.76274700 0.81144700 0.89358400 1 Te Te10 1 0.26274700 0.18855300 0.60641600 1 Te Te11 1 0.23725300 0.18855300 0.10641600 1 Te Te12 1 0.30852400 0.07563100 0.40729300 1 Te Te13 1 0.19147600 0.07563100 0.90729300 1 Te Te14 1 0.69147600 0.92436900 0.59270700 1 Te Te15 1 0.80852400 0.92436900 0.09270700 1 O O16 1 0.28085500 0.56408300 0.28791200 1 O O17 1 0.21914500 0.56408300 0.78791200 1 O O18 1 0.71914500 0.43591700 0.71208800 1 O O19 1 0.78085500 0.43591700 0.21208800 1 O O20 1 0.02622500 0.65894400 0.41115200 1 O O21 1 0.47377500 0.65894400 0.91115200 1 O O22 1 0.97377500 0.34105600 0.58884800 1 O O23 1 0.52622500 0.34105600 0.08884800 1 O O24 1 0.86960600 0.76054000 0.23098400 1 O O25 1 0.63039400 0.76054000 0.73098400 1 O O26 1 0.13039400 0.23946000 0.76901600 1 O O27 1 0.36960600 0.23946000 0.26901600 1 O O28 1 0.52119800 0.65793400 0.40425800 1 O O29 1 0.97880200 0.65793400 0.90425800 1 O O30 1 0.47880200 0.34206600 0.59574200 1 O O31 1 0.02119800 0.34206600 0.09574200 1 O O32 1 0.77296000 0.74422700 0.52714100 1 O O33 1 0.72704000 0.74422700 0.02714100 1 O O34 1 0.22704000 0.25577300 0.47285900 1 O O35 1 0.27296000 0.25577300 0.97285900 1 O O36 1 0.38072700 0.91823200 0.38017200 1 O O37 1 0.11927300 0.91823200 0.88017200 1 O O38 1 0.61927300 0.08176800 0.61982800 1 O O39 1 0.88072700 0.08176800 0.11982800 1 O O40 1 0.64826400 0.10387200 0.43350200 1 O O41 1 0.85173600 0.10387200 0.93350200 1 O O42 1 0.35173600 0.89612800 0.56649800 1 O O43 1 0.14826400 0.89612800 0.06649800 1 " 555296,mp-555296,False,0.004861743333332669,-3.2022122450000006,2002,"# generated using pymatgen data_YbTaO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53750559 _cell_length_b 6.53750559 _cell_length_c 5.10378981 _cell_angle_alpha 68.98219154 _cell_angle_beta 68.98219154 _cell_angle_gamma 113.24578415 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbTaO4 _chemical_formula_sum 'Yb2 Ta2 O8' _cell_volume 151.97634500 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.86993000 0.13007000 0.25000000 1 Yb Yb1 1 0.13007000 0.86993000 0.75000000 1 Ta Ta2 1 0.39729900 0.60270100 0.25000000 1 Ta Ta3 1 0.60270100 0.39729900 0.75000000 1 O O4 1 0.76235300 0.70577800 0.29682300 1 O O5 1 0.44962100 0.87584400 0.32574700 1 O O6 1 0.23764700 0.29422200 0.70317700 1 O O7 1 0.12415600 0.55037900 0.17425300 1 O O8 1 0.87584400 0.44962100 0.82574700 1 O O9 1 0.70577800 0.76235300 0.79682300 1 O O10 1 0.55037900 0.12415600 0.67425300 1 O O11 1 0.29422200 0.23764700 0.20317700 1 " 1205387,mp-1205387,False,0.11071120874999885,-0.13050102875000036,2002,"# generated using pymatgen data_NbCo2Sn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.48346800 _cell_length_b 5.92704000 _cell_length_c 8.83466400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbCo2Sn _chemical_formula_sum 'Nb4 Co8 Sn4' _cell_volume 234.76965927 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.00000000 0.50000000 1 Nb Nb2 1 0.53609800 0.50000000 0.75000000 1 Nb Nb3 1 0.46390200 0.50000000 0.25000000 1 Co Co4 1 0.50000000 0.74877400 0.00000000 1 Co Co5 1 0.50000000 0.74877400 0.50000000 1 Co Co6 1 0.50000000 0.25122600 0.00000000 1 Co Co7 1 0.50000000 0.25122600 0.50000000 1 Co Co8 1 0.06770700 0.24785400 0.75000000 1 Co Co9 1 0.93229300 0.24785400 0.25000000 1 Co Co10 1 0.93229300 0.75214600 0.25000000 1 Co Co11 1 0.06770700 0.75214600 0.75000000 1 Sn Sn12 1 0.55118600 0.00000000 0.75000000 1 Sn Sn13 1 0.44881400 0.00000000 0.25000000 1 Sn Sn14 1 0.00000000 0.50000000 0.00000000 1 Sn Sn15 1 0.00000000 0.50000000 0.50000000 1 " 20271,mp-20271,False,0.0,-0.8449374754166668,2002,"# generated using pymatgen data_LaAgSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.44017500 _cell_length_b 4.44017500 _cell_length_c 10.95320900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAgSb2 _chemical_formula_sum 'La2 Ag2 Sb4' _cell_volume 215.94420256 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.26045900 1 La La1 1 0.50000000 0.00000000 0.73954100 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 0.50000000 0.50000000 0.00000000 1 Sb Sb4 1 0.00000000 0.50000000 0.82847500 1 Sb Sb5 1 0.50000000 0.00000000 0.17152500 1 Sb Sb6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.50000000 0.50000000 0.50000000 1 " 16648,mp-16648,False,0.0,-0.356311629722222,2002,"# generated using pymatgen data_LiSn4Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45833136 _cell_length_b 7.45833136 _cell_length_c 7.45833136 _cell_angle_alpha 126.58247414 _cell_angle_beta 126.58247414 _cell_angle_gamma 78.93289459 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSn4Rh _chemical_formula_sum 'Li2 Sn8 Rh2' _cell_volume 258.80593939 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Sn Sn2 1 0.20389100 0.02384500 0.50000000 1 Sn Sn3 1 0.02384500 0.52384500 0.81995400 1 Sn Sn4 1 0.70389100 0.20389100 0.18004600 1 Sn Sn5 1 0.29610900 0.79610900 0.81995400 1 Sn Sn6 1 0.97615500 0.47615500 0.18004600 1 Sn Sn7 1 0.79610900 0.97615500 0.50000000 1 Sn Sn8 1 0.47615500 0.29610900 0.50000000 1 Sn Sn9 1 0.52384500 0.70389100 0.50000000 1 Rh Rh10 1 0.75000000 0.75000000 0.00000000 1 Rh Rh11 1 0.25000000 0.25000000 0.00000000 1 " 1194175,mp-1194175,False,0.0033698473333343415,-1.3488558257528738,2002,"# generated using pymatgen data_CsHgBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.98808273 _cell_length_b 12.98808273 _cell_length_c 14.96308839 _cell_angle_alpha 56.18135183 _cell_angle_beta 56.18135183 _cell_angle_gamma 37.80751443 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHgBr3 _chemical_formula_sum 'Cs6 Hg6 Br18' _cell_volume 1251.23103694 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.00000000 0.00000000 1 Cs Cs1 1 0.00000000 0.50000000 0.50000000 1 Cs Cs2 1 0.18453200 0.63864000 0.68125600 1 Cs Cs3 1 0.36136000 0.81546800 0.81874400 1 Cs Cs4 1 0.81546800 0.36136000 0.31874400 1 Cs Cs5 1 0.63864000 0.18453200 0.18125600 1 Hg Hg6 1 0.26120000 0.73880000 0.25000000 1 Hg Hg7 1 0.73880000 0.26120000 0.75000000 1 Hg Hg8 1 0.10103300 0.57072700 0.07180700 1 Hg Hg9 1 0.42927300 0.89896700 0.42819300 1 Hg Hg10 1 0.89896700 0.42927300 0.92819300 1 Hg Hg11 1 0.57072700 0.10103300 0.57180700 1 Br Br12 1 0.11214600 0.71362300 0.21505700 1 Br Br13 1 0.28637700 0.88785400 0.28494300 1 Br Br14 1 0.88785400 0.28637700 0.78494300 1 Br Br15 1 0.71362300 0.11214600 0.71505700 1 Br Br16 1 0.94130100 0.88358400 0.96299600 1 Br Br17 1 0.11641600 0.05869900 0.53700400 1 Br Br18 1 0.05869900 0.11641600 0.03700400 1 Br Br19 1 0.88358400 0.94130100 0.46299600 1 Br Br20 1 0.18397800 0.33275200 0.24745200 1 Br Br21 1 0.66724800 0.81602200 0.25254800 1 Br Br22 1 0.81602200 0.66724800 0.75254800 1 Br Br23 1 0.33275200 0.18397800 0.74745200 1 Br Br24 1 0.00000000 0.50000000 0.00000000 1 Br Br25 1 0.50000000 0.00000000 0.50000000 1 Br Br26 1 0.40829800 0.43902600 0.43055300 1 Br Br27 1 0.56097400 0.59170200 0.06944700 1 Br Br28 1 0.59170200 0.56097400 0.56944700 1 Br Br29 1 0.43902600 0.40829800 0.93055300 1 " 1203544,mp-1203544,False,0.14677648673077126,-0.5981725903846157,2002,"# generated using pymatgen data_H6C3(NO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32541200 _cell_length_b 8.50254279 _cell_length_c 9.04480843 _cell_angle_alpha 92.92645252 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6C3(NO)2 _chemical_formula_sum 'H24 C12 N8 O8' _cell_volume 562.61786554 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.88241700 0.78386900 0.17380700 1 H H1 1 0.38241700 0.71613100 0.82619300 1 H H2 1 0.11758300 0.21613100 0.82619300 1 H H3 1 0.61758300 0.28386900 0.17380700 1 H H4 1 0.32975900 0.66183900 0.32728700 1 H H5 1 0.82975900 0.83816100 0.67271300 1 H H6 1 0.67024100 0.33816100 0.67271300 1 H H7 1 0.17024100 0.16183900 0.32728700 1 H H8 1 0.81378100 0.91315000 0.38951100 1 H H9 1 0.31378100 0.58685000 0.61048900 1 H H10 1 0.18622000 0.08685000 0.61048900 1 H H11 1 0.68621900 0.41315000 0.38951100 1 H H12 1 0.47849800 0.67549800 0.11051600 1 H H13 1 0.97849800 0.82450200 0.88948400 1 H H14 1 0.52150200 0.32450200 0.88948400 1 H H15 1 0.02150200 0.17549800 0.11051600 1 H H16 1 0.04082700 0.53053500 0.35025200 1 H H17 1 0.54082700 0.96946500 0.64974800 1 H H18 1 0.95917300 0.46946500 0.64974800 1 H H19 1 0.45917300 0.03053500 0.35025200 1 H H20 1 0.01137700 0.52550300 0.15385500 1 H H21 1 0.51137700 0.97449700 0.84614500 1 H H22 1 0.98862300 0.47449700 0.84614500 1 H H23 1 0.48862300 0.02550300 0.15385500 1 C C24 1 0.90371000 0.80929300 0.39757000 1 C C25 1 0.40371000 0.69070700 0.60243000 1 C C26 1 0.09629000 0.19070700 0.60243000 1 C C27 1 0.59629000 0.30929300 0.39757000 1 C C28 1 0.05750500 0.59768000 0.25071100 1 C C29 1 0.55750500 0.90232000 0.74928900 1 C C30 1 0.94249500 0.40232000 0.74928900 1 C C31 1 0.44249500 0.09768000 0.25071100 1 C C32 1 0.33096300 0.64743400 0.10199000 1 C C33 1 0.83096300 0.85256600 0.89801000 1 C C34 1 0.66903700 0.35256600 0.89801000 1 C C35 1 0.16903700 0.14743400 0.10199000 1 N N36 1 0.94154600 0.73700200 0.26588900 1 N N37 1 0.44154600 0.76299800 0.73411100 1 N N38 1 0.05845400 0.26299800 0.73411100 1 N N39 1 0.55845400 0.23700200 0.26588900 1 N N40 1 0.25035800 0.63391100 0.23413200 1 N N41 1 0.75035800 0.86608900 0.76586800 1 N N42 1 0.74964200 0.36608900 0.76586800 1 N N43 1 0.24964200 0.13391100 0.23413200 1 O O44 1 0.96194400 0.76821900 0.51944500 1 O O45 1 0.46194400 0.73178100 0.48055500 1 O O46 1 0.03805600 0.23178100 0.48055500 1 O O47 1 0.53805600 0.26821900 0.51944500 1 O O48 1 0.25370900 0.63092900 0.97923300 1 O O49 1 0.75370900 0.86907100 0.02076700 1 O O50 1 0.74629100 0.36907100 0.02076700 1 O O51 1 0.24629100 0.13092900 0.97923300 1 " 1059707,mp-1059707,False,0.16565948624999915,0.023799004999999873,2002,"# generated using pymatgen data_CaNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.42638100 _cell_length_b 3.42638100 _cell_length_c 3.42638100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaNi _chemical_formula_sum 'Ca1 Ni1' _cell_volume 40.22601020 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.50000000 0.50000000 0.50000000 1 " 30130,mp-30130,False,0.0,-1.494979854772727,2002,"# generated using pymatgen data_Bi4I2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81232500 _cell_length_b 11.49694600 _cell_length_c 15.19819164 _cell_angle_alpha 79.75548642 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi4I2O5 _chemical_formula_sum 'Bi16 I8 O20' _cell_volume 999.41272843 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.25132200 0.77289000 0.14748700 1 Bi Bi1 1 0.75132200 0.22711000 0.85251300 1 Bi Bi2 1 0.75208000 0.62683400 0.29680900 1 Bi Bi3 1 0.25208000 0.37316600 0.70319100 1 Bi Bi4 1 0.19280900 0.72946800 0.88464800 1 Bi Bi5 1 0.69280900 0.27053200 0.11535200 1 Bi Bi6 1 0.63406900 0.59033800 0.04128500 1 Bi Bi7 1 0.13406900 0.40966200 0.95871500 1 Bi Bi8 1 0.16136700 0.42783000 0.21395000 1 Bi Bi9 1 0.66136700 0.57217000 0.78605000 1 Bi Bi10 1 0.73324300 0.26588500 0.36406900 1 Bi Bi11 1 0.23324300 0.73411500 0.63593100 1 Bi Bi12 1 0.24506000 0.07375600 0.53982200 1 Bi Bi13 1 0.74506000 0.92624400 0.46017800 1 Bi Bi14 1 0.74170200 0.90664400 0.70467500 1 Bi Bi15 1 0.24170200 0.09335600 0.29532500 1 I I16 1 0.25354900 0.77671100 0.38398900 1 I I17 1 0.75354900 0.22328900 0.61601100 1 I I18 1 0.77785300 0.60851400 0.55808200 1 I I19 1 0.27785300 0.39148600 0.44191800 1 I I20 1 0.75166800 0.94375000 0.22353200 1 I I21 1 0.77078500 0.87989000 0.95192200 1 I I22 1 0.27078500 0.12011000 0.04807800 1 I I23 1 0.25166800 0.05625000 0.77646800 1 O O24 1 0.28892600 0.68926500 0.03346000 1 O O25 1 0.78892600 0.31073500 0.96654000 1 O O26 1 0.00668200 0.63859400 0.19339800 1 O O27 1 0.50668200 0.36140600 0.80660200 1 O O28 1 0.50575300 0.63859600 0.19105500 1 O O29 1 0.00575300 0.36140400 0.80894500 1 O O30 1 0.80385800 0.44629900 0.28461500 1 O O31 1 0.30385800 0.55370100 0.71538500 1 O O32 1 0.95412800 0.42126700 0.09321800 1 O O33 1 0.45412800 0.57873300 0.90678200 1 O O34 1 0.45108900 0.42066800 0.08722500 1 O O35 1 0.95108900 0.57933200 0.91277500 1 O O36 1 0.98657400 0.92358400 0.58026700 1 O O37 1 0.48657400 0.07641600 0.41973300 1 O O38 1 0.50472100 0.92140900 0.58084200 1 O O39 1 0.00472100 0.07859100 0.41915800 1 O O40 1 0.47926600 0.24812200 0.25966500 1 O O41 1 0.49229700 0.75636800 0.74460500 1 O O42 1 0.99229700 0.24363200 0.25539500 1 O O43 1 0.97926600 0.75187800 0.74033500 1 " 1196864,mp-1196864,False,0.1340593102083547,-2.2626903401805554,2002,"# generated using pymatgen data_KIn(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57039300 _cell_length_b 9.61006100 _cell_length_c 9.78202123 _cell_angle_alpha 64.28873039 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KIn(PO4)2 _chemical_formula_sum 'K4 In4 P8 O32' _cell_volume 725.89913004 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.36502200 0.09247500 0.81980000 1 K K1 1 0.86502200 0.40752500 0.18020000 1 K K2 1 0.63497800 0.90752500 0.18020000 1 K K3 1 0.13497800 0.59247500 0.81980000 1 In In4 1 0.62685000 0.49141400 0.74415500 1 In In5 1 0.12685000 0.00858600 0.25584500 1 In In6 1 0.37315000 0.50858600 0.25584500 1 In In7 1 0.87315000 0.99141400 0.74415500 1 P P8 1 0.67783300 0.32551100 0.50651900 1 P P9 1 0.17783300 0.17448900 0.49348100 1 P P10 1 0.32216700 0.67448900 0.49348100 1 P P11 1 0.82216700 0.82551100 0.50651900 1 P P12 1 0.56315900 0.73811500 0.90902900 1 P P13 1 0.06315900 0.76188500 0.09097100 1 P P14 1 0.43684100 0.26188500 0.09097100 1 P P15 1 0.93684100 0.23811500 0.90902900 1 O O16 1 0.58800000 0.34096100 0.63547700 1 O O17 1 0.08800000 0.15903900 0.36452300 1 O O18 1 0.41200000 0.65903900 0.36452300 1 O O19 1 0.91200000 0.84096100 0.63547700 1 O O20 1 0.58271000 0.38079500 0.35913400 1 O O21 1 0.08271000 0.11920500 0.64086600 1 O O22 1 0.41729000 0.61920500 0.64086600 1 O O23 1 0.91729000 0.88079500 0.35913400 1 O O24 1 0.73689100 0.15737400 0.55320800 1 O O25 1 0.23689100 0.34262600 0.44679200 1 O O26 1 0.26310900 0.84262600 0.44679200 1 O O27 1 0.76310900 0.65737400 0.55320800 1 O O28 1 0.84162800 0.40389900 0.47410200 1 O O29 1 0.34162800 0.09610100 0.52589800 1 O O30 1 0.15837200 0.59610100 0.52589800 1 O O31 1 0.65837200 0.90389900 0.47410200 1 O O32 1 0.65757400 0.88844200 0.85760500 1 O O33 1 0.15757400 0.61155800 0.14239500 1 O O34 1 0.34242600 0.11155800 0.14239500 1 O O35 1 0.84242600 0.38844200 0.85760500 1 O O36 1 0.51511200 0.68947800 0.07800900 1 O O37 1 0.01511200 0.81052200 0.92199100 1 O O38 1 0.48488800 0.31052200 0.92199100 1 O O39 1 0.98488800 0.18947800 0.07800900 1 O O40 1 0.65085800 0.61138000 0.88645100 1 O O41 1 0.15085800 0.88862000 0.11354900 1 O O42 1 0.34914200 0.38862000 0.11354900 1 O O43 1 0.84914200 0.11138000 0.88645100 1 O O44 1 0.39466100 0.77052500 0.84136400 1 O O45 1 0.89466100 0.72947500 0.15863600 1 O O46 1 0.60533900 0.22947500 0.15863600 1 O O47 1 0.10533900 0.27052500 0.84136400 1 " 556308,mp-556308,False,0.0,-1.5007210355000005,2002,"# generated using pymatgen data_CrHg(PbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59371500 _cell_length_b 7.34566668 _cell_length_c 7.99263044 _cell_angle_alpha 90.80943158 _cell_angle_beta 93.52878999 _cell_angle_gamma 110.00300505 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrHg(PbO3)2 _chemical_formula_sum 'Cr2 Hg2 Pb4 O12' _cell_volume 362.82623907 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.30102400 0.23421900 0.85069300 1 Cr Cr1 1 0.69897600 0.76578100 0.14930700 1 Hg Hg2 1 0.31630900 0.30116800 0.36420500 1 Hg Hg3 1 0.68369100 0.69883200 0.63579500 1 Pb Pb4 1 0.82671400 0.26485800 0.60690300 1 Pb Pb5 1 0.22520200 0.74411200 0.85719600 1 Pb Pb6 1 0.77479800 0.25588800 0.14280400 1 Pb Pb7 1 0.17328600 0.73514200 0.39309700 1 O O8 1 0.05320600 0.38833400 0.37008400 1 O O9 1 0.94679400 0.61166600 0.62991600 1 O O10 1 0.41118600 0.76737500 0.62493300 1 O O11 1 0.66040400 0.85779300 0.96595500 1 O O12 1 0.45676400 0.65527800 0.22266200 1 O O13 1 0.15660100 0.05182700 0.71870800 1 O O14 1 0.16326900 0.38879500 0.86800600 1 O O15 1 0.33959600 0.14220700 0.03404500 1 O O16 1 0.58881400 0.23262500 0.37506700 1 O O17 1 0.84339900 0.94817300 0.28129200 1 O O18 1 0.83673100 0.61120500 0.13199400 1 O O19 1 0.54323600 0.34472200 0.77733800 1 " 22028,mp-22028,False,0.0,-0.9416366400000002,2002,"# generated using pymatgen data_GdMgPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43259691 _cell_length_b 7.43259691 _cell_length_c 4.13573000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000808 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMgPt _chemical_formula_sum 'Gd3 Mg3 Pt3' _cell_volume 197.86270188 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.59058200 0.59058200 0.00000000 1 Gd Gd1 1 0.40941800 0.00000000 0.00000000 1 Gd Gd2 1 0.00000000 0.40941800 0.00000000 1 Mg Mg3 1 0.00000000 0.75546000 0.50000000 1 Mg Mg4 1 0.24454000 0.24454000 0.50000000 1 Mg Mg5 1 0.75546000 0.00000000 0.50000000 1 Pt Pt6 1 0.00000000 0.00000000 0.00000000 1 Pt Pt7 1 0.33333300 0.66666700 0.50000000 1 Pt Pt8 1 0.66666700 0.33333300 0.50000000 1 " 561075,mp-561075,False,0.0,-1.0364807175754311,2002,"# generated using pymatgen data_Na2CdSnS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91518651 _cell_length_b 6.91518651 _cell_length_c 6.46666493 _cell_angle_alpha 63.22118276 _cell_angle_beta 63.22118276 _cell_angle_gamma 98.76584157 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CdSnS4 _chemical_formula_sum 'Na2 Cd1 Sn1 S4' _cell_volume 220.60337409 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.52398000 0.47602000 0.50000000 1 Na Na1 1 0.77770200 0.22229800 0.00000000 1 Cd Cd2 1 0.01124400 0.98875600 0.50000000 1 Sn Sn3 1 0.26134000 0.73866000 0.00000000 1 S S4 1 0.92413500 0.65277500 0.97194900 1 S S5 1 0.61326500 0.84594000 0.55965400 1 S S6 1 0.15406000 0.38673500 0.44034600 1 S S7 1 0.34722500 0.07586500 0.02805100 1 " 510575,mp-510575,False,0.0,-2.981953117586207,2002,"# generated using pymatgen data_GdMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36147800 _cell_length_b 5.85596500 _cell_length_c 7.57169400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdMnO3 _chemical_formula_sum 'Gd4 Mn4 O12' _cell_volume 237.72565619 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.51705600 0.57801800 0.25000000 1 Gd Gd1 1 0.98294400 0.07801800 0.25000000 1 Gd Gd2 1 0.48294400 0.42198200 0.75000000 1 Gd Gd3 1 0.01705600 0.92198200 0.75000000 1 Mn Mn4 1 0.50000000 0.00000000 0.00000000 1 Mn Mn5 1 0.00000000 0.50000000 0.50000000 1 Mn Mn6 1 0.50000000 0.00000000 0.50000000 1 Mn Mn7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.39267000 0.96675000 0.25000000 1 O O9 1 0.10733000 0.46675000 0.25000000 1 O O10 1 0.60733000 0.03325000 0.75000000 1 O O11 1 0.89267000 0.53325000 0.75000000 1 O O12 1 0.79279200 0.82254800 0.05341700 1 O O13 1 0.70720800 0.32254800 0.44658300 1 O O14 1 0.20720800 0.17745200 0.55341700 1 O O15 1 0.29279200 0.67745200 0.94658300 1 O O16 1 0.20720800 0.17745200 0.94658300 1 O O17 1 0.29279200 0.67745200 0.55341700 1 O O18 1 0.79279200 0.82254800 0.44658300 1 O O19 1 0.70720800 0.32254800 0.05341700 1 " 557028,mp-557028,False,0.019803447794126683,-3.556913771372548,2002,"# generated using pymatgen data_Sr2LaTa3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.46003681 _cell_length_b 11.46003681 _cell_length_c 11.46003681 _cell_angle_alpha 159.99589298 _cell_angle_beta 150.90044617 _cell_angle_gamma 35.56619154 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2LaTa3O11 _chemical_formula_sum 'Sr2 La1 Ta3 O11' _cell_volume 250.13218057 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.20484000 0.20484000 0.00000000 1 Sr Sr1 1 0.79516000 0.79516000 0.00000000 1 La La2 1 0.50000000 0.00000000 0.50000000 1 Ta Ta3 1 0.63504500 0.63504500 0.00000000 1 Ta Ta4 1 0.36495500 0.36495500 0.00000000 1 Ta Ta5 1 0.00000000 0.50000000 0.50000000 1 O O6 1 0.32305700 0.55946200 0.76359400 1 O O7 1 0.79586800 0.55946200 0.23640600 1 O O8 1 0.06788800 0.30539400 0.76249400 1 O O9 1 0.45710000 0.69460600 0.76249400 1 O O10 1 0.67694300 0.44053800 0.23640600 1 O O11 1 0.20413200 0.44053800 0.76359400 1 O O12 1 0.00000000 0.00000000 0.00000000 1 O O13 1 0.62014300 0.12014300 0.50000000 1 O O14 1 0.37985700 0.87985700 0.50000000 1 O O15 1 0.93211200 0.69460600 0.23750600 1 O O16 1 0.54290000 0.30539400 0.23750600 1 " 21868,mp-21868,False,0.024003786718757247,-2.248033545833333,2002,"# generated using pymatgen data_Ba2Lu(CuO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.85109900 _cell_length_b 3.85109900 _cell_length_c 12.11118000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Lu(CuO2)3 _chemical_formula_sum 'Ba2 Lu1 Cu3 O6' _cell_volume 179.62046862 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.19627200 1 Ba Ba1 1 0.50000000 0.50000000 0.80372800 1 Lu Lu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 Cu Cu4 1 0.00000000 0.00000000 0.36941200 1 Cu Cu5 1 0.00000000 0.00000000 0.63058800 1 O O6 1 0.50000000 0.00000000 0.61506200 1 O O7 1 0.00000000 0.50000000 0.61506200 1 O O8 1 0.50000000 0.00000000 0.38493800 1 O O9 1 0.00000000 0.50000000 0.38493800 1 O O10 1 0.00000000 0.00000000 0.14985300 1 O O11 1 0.00000000 0.00000000 0.85014700 1 " 16577,mp-16577,False,0.0,-3.884694783888888,2002,"# generated using pymatgen data_Li2CaHfF8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44552797 _cell_length_b 6.44552797 _cell_length_c 6.44552797 _cell_angle_alpha 132.64765480 _cell_angle_beta 132.64765480 _cell_angle_gamma 69.20802997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CaHfF8 _chemical_formula_sum 'Li2 Ca1 Hf1 F8' _cell_volume 142.16811318 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.75000000 0.25000000 0.50000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Ca Ca2 1 0.50000000 0.50000000 0.00000000 1 Hf Hf3 1 0.25000000 0.75000000 0.50000000 1 F F4 1 0.49094800 0.46725100 0.59785500 1 F F5 1 0.23714500 0.79869000 0.85704200 1 F F6 1 0.53274900 0.13060400 0.02369800 1 F F7 1 0.10690700 0.50905200 0.97630200 1 F F8 1 0.86939600 0.89309300 0.40214500 1 F F9 1 0.20131000 0.05835200 0.43845500 1 F F10 1 0.94164800 0.38010300 0.14295800 1 F F11 1 0.61989700 0.76285500 0.56154500 1 " 569939,mp-569939,False,0.004053996428571072,-0.7147490133854169,2002,"# generated using pymatgen data_AgBi2Se3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14931500 _cell_length_b 8.15012300 _cell_length_c 11.31062571 _cell_angle_alpha 75.80701241 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBi2Se3Cl _chemical_formula_sum 'Ag2 Bi4 Se6 Cl2' _cell_volume 370.82070771 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.75000000 0.04711300 0.58705800 1 Ag Ag1 1 0.25000000 0.95288700 0.41294200 1 Bi Bi2 1 0.25000000 0.80900300 0.93425300 1 Bi Bi3 1 0.75000000 0.19099700 0.06574700 1 Bi Bi4 1 0.75000000 0.53265300 0.65627500 1 Bi Bi5 1 0.25000000 0.46734700 0.34372500 1 Se Se6 1 0.25000000 0.79591200 0.66550300 1 Se Se7 1 0.25000000 0.95556000 0.15013800 1 Se Se8 1 0.25000000 0.30976800 0.58789000 1 Se Se9 1 0.75000000 0.69023200 0.41211000 1 Se Se10 1 0.75000000 0.20408800 0.33449700 1 Se Se11 1 0.75000000 0.04444000 0.84986200 1 Cl Cl12 1 0.25000000 0.40336100 0.90206200 1 Cl Cl13 1 0.75000000 0.59663900 0.09793800 1 " 560263,mp-560263,False,0.0,-2.980872076392663,2002,"# generated using pymatgen data_Pr4Se3(O5F3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.87695907 _cell_length_b 11.87695907 _cell_length_c 8.44072339 _cell_angle_alpha 81.32627781 _cell_angle_beta 81.32627781 _cell_angle_gamma 35.28785153 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr4Se3(O5F3)2 _chemical_formula_sum 'Pr8 Se6 O20 F12' _cell_volume 679.16225102 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.85555100 0.71906100 0.66960100 1 Pr Pr1 1 0.54377200 0.71448300 0.46935600 1 Pr Pr2 1 0.45622800 0.28551700 0.53064400 1 Pr Pr3 1 0.71906100 0.85555100 0.16960100 1 Pr Pr4 1 0.28551700 0.45622800 0.03064400 1 Pr Pr5 1 0.14444900 0.28093900 0.33039900 1 Pr Pr6 1 0.28093900 0.14444900 0.83039900 1 Pr Pr7 1 0.71448300 0.54377200 0.96935600 1 Se Se8 1 0.98411700 0.83010700 0.36638700 1 Se Se9 1 0.38961900 0.61038100 0.75000000 1 Se Se10 1 0.16989300 0.01588300 0.13361300 1 Se Se11 1 0.83010700 0.98411700 0.86638700 1 Se Se12 1 0.01588300 0.16989300 0.63361300 1 Se Se13 1 0.61038100 0.38961900 0.25000000 1 O O14 1 0.58208400 0.54044600 0.75637300 1 O O15 1 0.74905400 0.29028900 0.08019800 1 O O16 1 0.03948500 0.24990300 0.09966900 1 O O17 1 0.41791600 0.45955400 0.24362700 1 O O18 1 0.10745100 0.63722600 0.50845000 1 O O19 1 0.89254900 0.36277400 0.49155000 1 O O20 1 0.63722600 0.10745100 0.00845000 1 O O21 1 0.75009700 0.96051500 0.40033100 1 O O22 1 0.25094600 0.70971100 0.91980200 1 O O23 1 0.74320000 0.02410400 0.69085000 1 O O24 1 0.25680000 0.97589600 0.30915000 1 O O25 1 0.36277400 0.89254900 0.99155000 1 O O26 1 0.02410400 0.74320000 0.19085000 1 O O27 1 0.54044600 0.58208400 0.25637300 1 O O28 1 0.70971100 0.25094600 0.41980200 1 O O29 1 0.45955400 0.41791600 0.74362700 1 O O30 1 0.29028900 0.74905400 0.58019800 1 O O31 1 0.96051500 0.75009700 0.90033100 1 O O32 1 0.97589600 0.25680000 0.80915000 1 O O33 1 0.24990300 0.03948500 0.59966900 1 F F34 1 0.51876200 0.03496000 0.63275700 1 F F35 1 0.64588800 0.71180000 0.70202100 1 F F36 1 0.35411200 0.28820000 0.29797900 1 F F37 1 0.64383800 0.84825600 0.91971400 1 F F38 1 0.84825600 0.64383800 0.41971400 1 F F39 1 0.96504000 0.48123800 0.86724300 1 F F40 1 0.71180000 0.64588800 0.20202100 1 F F41 1 0.35616200 0.15174400 0.08028600 1 F F42 1 0.48123800 0.96504000 0.36724300 1 F F43 1 0.03496000 0.51876200 0.13275700 1 F F44 1 0.28820000 0.35411200 0.79797900 1 F F45 1 0.15174400 0.35616200 0.58028600 1 " 569688,mp-569688,False,0.06207170826923081,0.06207170826923084,2002,"# generated using pymatgen data_Rb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.12031899 _cell_length_b 10.12031899 _cell_length_c 25.50585500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.83822858 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb _chemical_formula_sum Rb26 _cell_volume 2457.30152051 _cell_formula_units_Z 26 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.41262700 0.60096500 0.92745900 1 Rb Rb1 1 0.60096500 0.41262700 0.07254100 1 Rb Rb2 1 0.17539400 0.96045500 0.39339600 1 Rb Rb3 1 0.08977000 0.91023000 0.75000000 1 Rb Rb4 1 0.42908000 0.14210600 0.23276500 1 Rb Rb5 1 0.82460600 0.03954500 0.89339600 1 Rb Rb6 1 0.03954500 0.82460600 0.10660400 1 Rb Rb7 1 0.70667000 0.97247500 0.45613100 1 Rb Rb8 1 0.97247500 0.70667000 0.54386900 1 Rb Rb9 1 0.02752500 0.29333000 0.04386900 1 Rb Rb10 1 0.85789400 0.57092000 0.26723500 1 Rb Rb11 1 0.39903500 0.58737300 0.57254100 1 Rb Rb12 1 0.41759500 0.09337700 0.58878500 1 Rb Rb13 1 0.48445900 0.74015700 0.31692600 1 Rb Rb14 1 0.57092000 0.85789400 0.73276500 1 Rb Rb15 1 0.51554100 0.25984300 0.81692600 1 Rb Rb16 1 0.25984300 0.51554100 0.18307400 1 Rb Rb17 1 0.09337700 0.41759500 0.41121500 1 Rb Rb18 1 0.91023000 0.08977000 0.25000000 1 Rb Rb19 1 0.58737300 0.39903500 0.42745900 1 Rb Rb20 1 0.14210600 0.42908000 0.76723500 1 Rb Rb21 1 0.96045500 0.17539400 0.60660400 1 Rb Rb22 1 0.74015700 0.48445900 0.68307400 1 Rb Rb23 1 0.58240500 0.90662300 0.08878500 1 Rb Rb24 1 0.29333000 0.02752500 0.95613100 1 Rb Rb25 1 0.90662300 0.58240500 0.91121500 1 " 644607,mp-644607,False,0.010982996666667688,-1.7591410033333332,2002,"# generated using pymatgen data_CO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23287700 _cell_length_b 4.23287700 _cell_length_c 5.23216300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CO2 _chemical_formula_sum 'C2 O4' _cell_volume 93.74596046 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.50000000 0.50000000 0.50000000 1 C C1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.69623700 0.30376300 0.50000000 1 O O3 1 0.30376300 0.69623700 0.50000000 1 O O4 1 0.80376300 0.80376300 0.00000000 1 O O5 1 0.19623700 0.19623700 0.00000000 1 " 30119,mp-30119,False,0.0,-2.0064242014116376,2002,"# generated using pymatgen data_Cs3AsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74091100 _cell_length_b 9.19864400 _cell_length_c 12.73989500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3AsO4 _chemical_formula_sum 'Cs12 As4 O16' _cell_volume 789.96573352 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.18981000 0.99259000 0.35512000 1 Cs Cs1 1 0.85625700 0.75000000 0.92423200 1 Cs Cs2 1 0.64374300 0.75000000 0.42423200 1 Cs Cs3 1 0.14374300 0.25000000 0.07576800 1 Cs Cs4 1 0.35625700 0.25000000 0.57576800 1 Cs Cs5 1 0.68981000 0.00741000 0.14488000 1 Cs Cs6 1 0.81019000 0.49259000 0.64488000 1 Cs Cs7 1 0.31019000 0.50741000 0.85512000 1 Cs Cs8 1 0.81019000 0.00741000 0.64488000 1 Cs Cs9 1 0.31019000 0.99259000 0.85512000 1 Cs Cs10 1 0.18981000 0.50741000 0.35512000 1 Cs Cs11 1 0.68981000 0.49259000 0.14488000 1 As As12 1 0.27397300 0.75000000 0.11366900 1 As As13 1 0.72602700 0.25000000 0.88633100 1 As As14 1 0.77397300 0.25000000 0.38633100 1 As As15 1 0.22602700 0.75000000 0.61366900 1 O O16 1 0.62835000 0.40522700 0.39187800 1 O O17 1 0.12835000 0.59477300 0.10812200 1 O O18 1 0.37165000 0.90522700 0.60812200 1 O O19 1 0.87165000 0.09477300 0.89187800 1 O O20 1 0.37165000 0.59477300 0.60812200 1 O O21 1 0.87165000 0.40522700 0.89187800 1 O O22 1 0.62835000 0.09477300 0.39187800 1 O O23 1 0.12835000 0.90522700 0.10812200 1 O O24 1 0.05961000 0.75000000 0.50898800 1 O O25 1 0.41094100 0.75000000 0.22954900 1 O O26 1 0.94039000 0.25000000 0.49101200 1 O O27 1 0.44039000 0.75000000 0.00898800 1 O O28 1 0.08905900 0.75000000 0.72954900 1 O O29 1 0.58905900 0.25000000 0.77045100 1 O O30 1 0.91094100 0.25000000 0.27045100 1 O O31 1 0.55961000 0.25000000 0.99101200 1 " 30129,mp-30129,False,0.0,-1.0444710204166672,2002,"# generated using pymatgen data_Li4TaN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96926157 _cell_length_b 8.96926157 _cell_length_c 8.96926078 _cell_angle_alpha 148.06462088 _cell_angle_beta 114.03993435 _cell_angle_gamma 75.16605184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4TaN3 _chemical_formula_sum 'Li16 Ta4 N12' _cell_volume 342.50880285 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.87904500 0.93849000 0.98796800 1 Li Li1 1 0.62095500 0.60892400 0.05944500 1 Li Li2 1 0.04947800 0.56151000 0.44055500 1 Li Li3 1 0.45052100 0.89107600 0.51203200 1 Li Li4 1 0.12095500 0.06151000 0.01203200 1 Li Li5 1 0.37904500 0.39107600 0.94055500 1 Li Li6 1 0.95052200 0.43849000 0.55944500 1 Li Li7 1 0.54947800 0.10892400 0.48796900 1 Li Li8 1 0.47570000 0.22570000 0.25000000 1 Li Li9 1 0.02430000 0.27430000 0.75000000 1 Li Li10 1 0.52430000 0.77430000 0.75000000 1 Li Li11 1 0.97570000 0.72570000 0.25000000 1 Li Li12 1 0.25000000 0.65467800 0.40467800 1 Li Li13 1 0.75000000 0.84532200 0.09532200 1 Li Li14 1 0.75000000 0.34532200 0.59532200 1 Li Li15 1 0.25000000 0.15467800 0.90467800 1 Ta Ta16 1 0.66933300 0.41933300 0.25000000 1 Ta Ta17 1 0.83066700 0.08066700 0.75000000 1 Ta Ta18 1 0.33066700 0.58066700 0.75000000 1 Ta Ta19 1 0.16933300 0.91933300 0.25000000 1 N N20 1 0.86546300 0.75000000 0.61546300 1 N N21 1 0.63453700 0.25000000 0.88453700 1 N N22 1 0.13453700 0.25000000 0.38453700 1 N N23 1 0.36546300 0.75000000 0.11546300 1 N N24 1 0.46107500 0.51745000 0.30559700 1 N N25 1 0.03892500 0.34452200 0.05637500 1 N N26 1 0.78814700 0.98255000 0.44362500 1 N N27 1 0.71185300 0.15547800 0.19440300 1 N N28 1 0.53892500 0.48255000 0.69440300 1 N N29 1 0.96107500 0.65547800 0.94362500 1 N N30 1 0.21185300 0.01745000 0.55637500 1 N N31 1 0.28814700 0.84452200 0.80559700 1 " 1178989,mp-1178989,False,0.07543513716666794,-0.9650326761666669,2002,"# generated using pymatgen data_TlNiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45750100 _cell_length_b 5.32758800 _cell_length_c 9.35948699 _cell_angle_alpha 55.26711414 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNiO3 _chemical_formula_sum 'Tl4 Ni4 O12' _cell_volume 223.64114407 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.55040900 0.73140000 0.75251400 1 Tl Tl1 1 0.94959100 0.73140000 0.25251400 1 Tl Tl2 1 0.44959100 0.26860000 0.24748600 1 Tl Tl3 1 0.05040900 0.26860000 0.74748600 1 Ni Ni4 1 0.00000000 0.50000000 0.00000000 1 Ni Ni5 1 0.00000000 0.00000000 0.50000000 1 Ni Ni6 1 0.50000000 0.50000000 0.50000000 1 Ni Ni7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.29043200 0.74583800 0.56061700 1 O O9 1 0.30207800 0.34651100 0.94684200 1 O O10 1 0.19792200 0.34651100 0.44684200 1 O O11 1 0.80207800 0.65348900 0.55315800 1 O O12 1 0.79043200 0.25416200 0.93938300 1 O O13 1 0.95179300 0.86066000 0.74419400 1 O O14 1 0.20956800 0.74583800 0.06061700 1 O O15 1 0.04820700 0.13934000 0.25580600 1 O O16 1 0.54820700 0.86066000 0.24419400 1 O O17 1 0.69792200 0.65348900 0.05315800 1 O O18 1 0.45179300 0.13934000 0.75580600 1 O O19 1 0.70956800 0.25416200 0.43938300 1 " 569515,mp-569515,False,0.24355820454545452,-0.06564251454545394,2002,"# generated using pymatgen data_Hg3C2(N2Cl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35545000 _cell_length_b 10.66005400 _cell_length_c 11.03153400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3C2(N2Cl)2 _chemical_formula_sum 'Hg12 C8 N16 Cl8' _cell_volume 864.97700113 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.72671400 0.85890300 0.20670800 1 Hg Hg1 1 0.28938300 0.04332400 0.08722800 1 Hg Hg2 1 0.77328600 0.35890300 0.20670800 1 Hg Hg3 1 0.50499800 0.99852500 0.55341300 1 Hg Hg4 1 0.99500200 0.49852500 0.55341300 1 Hg Hg5 1 0.00499800 0.99852500 0.44658700 1 Hg Hg6 1 0.49500200 0.49852500 0.44658700 1 Hg Hg7 1 0.78938300 0.04332400 0.91277200 1 Hg Hg8 1 0.71061700 0.54332400 0.91277200 1 Hg Hg9 1 0.21061700 0.54332400 0.08722800 1 Hg Hg10 1 0.22671400 0.85890300 0.79329200 1 Hg Hg11 1 0.27328600 0.35890300 0.79329200 1 C C12 1 0.88939200 0.29830500 0.95839500 1 C C13 1 0.64967500 0.23896900 0.44134800 1 C C14 1 0.11060800 0.79830500 0.04160500 1 C C15 1 0.38939200 0.29830500 0.04160500 1 C C16 1 0.35032500 0.73896900 0.55865200 1 C C17 1 0.61060800 0.79830500 0.95839500 1 C C18 1 0.14967500 0.23896900 0.55865200 1 C C19 1 0.85032500 0.73896900 0.44134800 1 N N20 1 0.64254300 0.34035900 0.38333700 1 N N21 1 0.45141800 0.20963700 0.09704600 1 N N22 1 0.17570600 0.14392900 0.50135300 1 N N23 1 0.95141800 0.20963700 0.90295400 1 N N24 1 0.83859300 0.39369600 0.01623400 1 N N25 1 0.35745700 0.84035900 0.61666300 1 N N26 1 0.33859300 0.39369600 0.98376600 1 N N27 1 0.54858200 0.70963700 0.90295400 1 N N28 1 0.85745700 0.84035900 0.38333700 1 N N29 1 0.66140700 0.89369600 0.01623400 1 N N30 1 0.32429400 0.64392900 0.50135300 1 N N31 1 0.04858200 0.70963700 0.09704600 1 N N32 1 0.82429400 0.64392900 0.49864700 1 N N33 1 0.67570600 0.14392900 0.49864700 1 N N34 1 0.14254300 0.34035900 0.61666300 1 N N35 1 0.16140700 0.89369600 0.98376600 1 Cl Cl36 1 0.11991000 0.42252900 0.29595400 1 Cl Cl37 1 0.88009000 0.92252900 0.70404600 1 Cl Cl38 1 0.43042600 0.09771400 0.79750400 1 Cl Cl39 1 0.61991000 0.42252900 0.70404600 1 Cl Cl40 1 0.93042600 0.09771400 0.20249600 1 Cl Cl41 1 0.38009000 0.92252900 0.29595400 1 Cl Cl42 1 0.56957400 0.59771400 0.20249600 1 Cl Cl43 1 0.06957400 0.59771400 0.79750400 1 " 30120,mp-30120,False,0.0,-1.6478609523749999,2002,"# generated using pymatgen data_K3BiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55661300 _cell_length_b 6.72305548 _cell_length_c 7.83290690 _cell_angle_alpha 101.40821363 _cell_angle_beta 97.13223675 _cell_angle_gamma 105.83945072 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3BiO4 _chemical_formula_sum 'K6 Bi2 O8' _cell_volume 319.74265507 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66855900 0.77790400 0.97752400 1 K K1 1 0.83726000 0.23404700 0.83098300 1 K K2 1 0.64824400 0.77426200 0.46587600 1 K K3 1 0.35175600 0.22573800 0.53412400 1 K K4 1 0.33144100 0.22209600 0.02247600 1 K K5 1 0.16274000 0.76595300 0.16901700 1 Bi Bi6 1 0.84657400 0.30144300 0.31438100 1 Bi Bi7 1 0.15342600 0.69855700 0.68561900 1 O O8 1 0.98079300 0.90011300 0.76996600 1 O O9 1 0.01920700 0.09988700 0.23003400 1 O O10 1 0.23606000 0.52572700 0.85794800 1 O O11 1 0.76394000 0.47427300 0.14205200 1 O O12 1 0.44592200 0.93920100 0.72695100 1 O O13 1 0.55407800 0.06079900 0.27304900 1 O O14 1 0.18284100 0.55265500 0.42537900 1 O O15 1 0.81715900 0.44734500 0.57462100 1 " 30126,mp-30126,False,0.0,-1.2739916094047616,2002,"# generated using pymatgen data_Ba(BS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69324101 _cell_length_b 8.69324101 _cell_length_c 6.06975874 _cell_angle_alpha 82.36278473 _cell_angle_beta 82.36278473 _cell_angle_gamma 133.77655556 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(BS2)2 _chemical_formula_sum 'Ba2 B4 S8' _cell_volume 311.64446870 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.89238300 0.19901000 0.04387900 1 Ba Ba1 1 0.19901000 0.89238300 0.54387900 1 B B2 1 0.45838800 0.49594500 0.43909300 1 B B3 1 0.49594500 0.45838800 0.93909300 1 B B4 1 0.86378800 0.59971400 0.12719400 1 B B5 1 0.59971400 0.86378800 0.62719400 1 S S6 1 0.29050700 0.31302900 0.25156500 1 S S7 1 0.70509400 0.43777600 0.93978800 1 S S8 1 0.70526800 0.13404800 0.58159300 1 S S9 1 0.13404800 0.70526800 0.08159300 1 S S10 1 0.77773700 0.67811400 0.33480900 1 S S11 1 0.67811400 0.77773700 0.83480900 1 S S12 1 0.43777600 0.70509400 0.43978800 1 S S13 1 0.31302900 0.29050700 0.75156500 1 " 569608,mp-569608,False,0.0011325060416673693,-1.127695976944444,2002,"# generated using pymatgen data_BP2N2Cl7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65203800 _cell_length_b 9.98042900 _cell_length_c 15.82556319 _cell_angle_alpha 69.17378488 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BP2N2Cl7 _chemical_formula_sum 'B4 P8 N8 Cl28' _cell_volume 1277.26761491 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.57133700 0.40248600 0.51616200 1 B B1 1 0.92866300 0.40248600 0.01616200 1 B B2 1 0.42866300 0.59751400 0.48383800 1 B B3 1 0.07133700 0.59751400 0.98383800 1 P P4 1 0.87545000 0.60633600 0.83582300 1 P P5 1 0.47602800 0.16677000 0.83283200 1 P P6 1 0.37545000 0.39366400 0.66417700 1 P P7 1 0.52397200 0.83323000 0.16716800 1 P P8 1 0.62455000 0.60633600 0.33582300 1 P P9 1 0.12455000 0.39366400 0.16417700 1 P P10 1 0.02397200 0.16677000 0.33283200 1 P P11 1 0.97602800 0.83323000 0.66716800 1 N N12 1 0.45765000 0.46347800 0.56988600 1 N N13 1 0.04235000 0.46347800 0.06988600 1 N N14 1 0.95765000 0.53652200 0.93011400 1 N N15 1 0.52194800 0.73029200 0.26714900 1 N N16 1 0.54235000 0.53652200 0.43011400 1 N N17 1 0.47805200 0.26970800 0.73285100 1 N N18 1 0.97805200 0.73029200 0.76714900 1 N N19 1 0.02194800 0.26970800 0.23285100 1 Cl Cl20 1 0.83723200 0.68808700 0.34325400 1 Cl Cl21 1 0.68161900 0.07302800 0.86379600 1 Cl Cl22 1 0.72616100 0.38377200 0.05910300 1 Cl Cl23 1 0.56362600 0.74012600 0.07703100 1 Cl Cl24 1 0.17441500 0.54532200 0.21600100 1 Cl Cl25 1 0.17506900 0.00533600 0.36233100 1 Cl Cl26 1 0.43637400 0.25987400 0.92296900 1 Cl Cl27 1 0.82558500 0.45467800 0.78399900 1 Cl Cl28 1 0.67441500 0.45467800 0.28399900 1 Cl Cl29 1 0.22616100 0.61622800 0.44089700 1 Cl Cl30 1 0.66276800 0.68808700 0.84325400 1 Cl Cl31 1 0.67506900 0.99466400 0.13766900 1 Cl Cl32 1 0.32493100 0.00533600 0.86233100 1 Cl Cl33 1 0.33723200 0.31191300 0.15674600 1 Cl Cl34 1 0.49173500 0.77024800 0.49381100 1 Cl Cl35 1 0.32558500 0.54532200 0.71600100 1 Cl Cl36 1 0.81838100 0.07302800 0.36379600 1 Cl Cl37 1 0.27383900 0.61622800 0.94089700 1 Cl Cl38 1 0.31838100 0.92697200 0.13620400 1 Cl Cl39 1 0.16276800 0.31191300 0.65674600 1 Cl Cl40 1 0.82493100 0.99466400 0.63766900 1 Cl Cl41 1 0.06362600 0.25987400 0.42296900 1 Cl Cl42 1 0.99173500 0.22975200 0.00618900 1 Cl Cl43 1 0.18161900 0.92697200 0.63620400 1 Cl Cl44 1 0.77383900 0.38377200 0.55910300 1 Cl Cl45 1 0.93637400 0.74012600 0.57703100 1 Cl Cl46 1 0.00826500 0.77024800 0.99381100 1 Cl Cl47 1 0.50826500 0.22975200 0.50618900 1 " 569618,mp-569618,False,0.0,-1.0275083387280894,2002,"# generated using pymatgen data_NaCe(PSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79007900 _cell_length_b 11.81840400 _cell_length_c 12.28925654 _cell_angle_alpha 68.44008487 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCe(PSe3)2 _chemical_formula_sum 'Na4 Ce4 P8 Se24' _cell_volume 1052.26478811 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.60750700 0.37668300 0.85892400 1 Na Na1 1 0.89249300 0.87668300 0.85892400 1 Na Na2 1 0.10750700 0.12331700 0.14107600 1 Na Na3 1 0.39249300 0.62331700 0.14107600 1 Ce Ce4 1 0.10698500 0.58878500 0.65650700 1 Ce Ce5 1 0.89301500 0.41121500 0.34349300 1 Ce Ce6 1 0.60698500 0.91121500 0.34349300 1 Ce Ce7 1 0.39301500 0.08878500 0.65650700 1 P P8 1 0.61287200 0.25095700 0.19504400 1 P P9 1 0.59875400 0.74783300 0.68013500 1 P P10 1 0.88712800 0.75095700 0.19504400 1 P P11 1 0.09875400 0.75216700 0.31986500 1 P P12 1 0.38712800 0.74904300 0.80495600 1 P P13 1 0.40124600 0.25216700 0.31986500 1 P P14 1 0.90124600 0.24783300 0.68013500 1 P P15 1 0.11287200 0.24904300 0.80495600 1 Se Se16 1 0.70422000 0.44089800 0.11592300 1 Se Se17 1 0.81950100 0.14516000 0.31105700 1 Se Se18 1 0.29578000 0.55910200 0.88407700 1 Se Se19 1 0.68049900 0.64516000 0.31105700 1 Se Se20 1 0.00442800 0.34518100 0.91102000 1 Se Se21 1 0.52841100 0.31680800 0.44934500 1 Se Se22 1 0.18049900 0.85484000 0.68894300 1 Se Se23 1 0.99557200 0.65481900 0.08898000 1 Se Se24 1 0.20618200 0.37350500 0.20656600 1 Se Se25 1 0.19346500 0.56337500 0.40794100 1 Se Se26 1 0.97158900 0.81680800 0.44934500 1 Se Se27 1 0.79578000 0.94089800 0.11592300 1 Se Se28 1 0.31950100 0.35484000 0.68894300 1 Se Se29 1 0.49557200 0.84518100 0.91102000 1 Se Se30 1 0.20422000 0.05910200 0.88407700 1 Se Se31 1 0.29381800 0.87350500 0.20656600 1 Se Se32 1 0.80653500 0.43662500 0.59205900 1 Se Se33 1 0.69346500 0.93662500 0.59205900 1 Se Se34 1 0.70618200 0.12649500 0.79343400 1 Se Se35 1 0.50442800 0.15481900 0.08898000 1 Se Se36 1 0.02841100 0.18319200 0.55065500 1 Se Se37 1 0.79381800 0.62649500 0.79343400 1 Se Se38 1 0.47158900 0.68319200 0.55065500 1 Se Se39 1 0.30653500 0.06337500 0.40794100 1 " 698292,mp-698292,False,0.04176209235577044,-1.607016090307692,2002,"# generated using pymatgen data_K2ZrCdH16(CO3)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.23941705 _cell_length_b 9.23941705 _cell_length_c 9.23941705 _cell_angle_alpha 103.72416908 _cell_angle_beta 103.72416908 _cell_angle_gamma 121.70218473 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZrCdH16(CO3)8 _chemical_formula_sum 'K2 Zr1 Cd1 H16 C8 O24' _cell_volume 586.06842940 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 K K1 1 0.75000000 0.25000000 0.50000000 1 Zr Zr2 1 0.25000000 0.75000000 0.50000000 1 Cd Cd3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.39276800 0.22692400 0.65577000 1 H H5 1 0.57115400 0.73699800 0.34423000 1 H H6 1 0.26300200 0.60723200 0.83415600 1 H H7 1 0.77307600 0.42884600 0.16584400 1 H H8 1 0.46847400 0.38288700 0.58999500 1 H H9 1 0.79289100 0.87847800 0.41000500 1 H H10 1 0.12152200 0.53152600 0.91441300 1 H H11 1 0.61711300 0.20710900 0.08558700 1 H H12 1 0.63390800 0.55008500 0.42714300 1 H H13 1 0.12294100 0.20676500 0.57285700 1 H H14 1 0.79323500 0.36609200 0.91617600 1 H H15 1 0.44991500 0.87705900 0.08382400 1 H H16 1 0.48394800 0.32770600 0.33275000 1 H H17 1 0.99495600 0.15119800 0.66725000 1 H H18 1 0.84880200 0.51605200 0.84375800 1 H H19 1 0.67229400 0.00504400 0.15624200 1 C C20 1 0.55905900 0.79453300 0.77594700 1 C C21 1 0.01858600 0.78311200 0.22405300 1 C C22 1 0.21688800 0.44094100 0.23547400 1 C C23 1 0.20546700 0.98141400 0.76452600 1 C C24 1 0.67212100 0.94772300 0.72241600 1 C C25 1 0.22530700 0.94970500 0.27758400 1 C C26 1 0.05029500 0.32787900 0.27560200 1 C C27 1 0.05227700 0.77469300 0.72439800 1 O O28 1 0.37740900 0.69406000 0.69428400 1 O O29 1 0.99977700 0.68312600 0.30571600 1 O O30 1 0.31687400 0.62259100 0.31665100 1 O O31 1 0.30594000 0.00022300 0.68334900 1 O O32 1 0.64380800 0.77850700 0.88951100 1 O O33 1 0.88899600 0.75429700 0.11048900 1 O O34 1 0.24570300 0.35619200 0.13469900 1 O O35 1 0.22149300 0.11100400 0.86530100 1 O O36 1 0.84943000 0.05315200 0.79203900 1 O O37 1 0.26111400 0.05739200 0.20796100 1 O O38 1 0.94260800 0.15057000 0.20372200 1 O O39 1 0.94684800 0.73888600 0.79627800 1 O O40 1 0.56948600 0.95299500 0.60717500 1 O O41 1 0.34582000 0.96231100 0.39282500 1 O O42 1 0.03768900 0.43051400 0.38350900 1 O O43 1 0.04700500 0.65418000 0.61649100 1 O O44 1 0.39116800 0.33068000 0.64808800 1 O O45 1 0.68259200 0.74308000 0.35191200 1 O O46 1 0.25692000 0.60883200 0.93951200 1 O O47 1 0.66932000 0.31740800 0.06048800 1 O O48 1 0.58445200 0.43256900 0.44130600 1 O O49 1 0.99126200 0.14314600 0.55869400 1 O O50 1 0.85685400 0.41554800 0.84811700 1 O O51 1 0.56743100 0.00873800 0.15188300 1 " 30125,mp-30125,False,0.0,-1.4887004530859373,2002,"# generated using pymatgen data_PrTe2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.41218593 _cell_length_b 13.41218593 _cell_length_c 4.32411300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 161.49613210 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrTe2Se _chemical_formula_sum 'Pr2 Te4 Se2' _cell_volume 246.86539927 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.82040000 0.17960000 0.25000000 1 Pr Pr1 1 0.17960000 0.82040000 0.75000000 1 Te Te2 1 0.92129800 0.07870200 0.75000000 1 Te Te3 1 0.07870200 0.92129800 0.25000000 1 Te Te4 1 0.57855500 0.42144500 0.75000000 1 Te Te5 1 0.42144500 0.57855500 0.25000000 1 Se Se6 1 0.70573600 0.29426400 0.25000000 1 Se Se7 1 0.29426400 0.70573600 0.75000000 1 " 1192950,mp-1192950,False,0.2631747466666683,-0.5472256803333333,2002,"# generated using pymatgen data_Rb2SnO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.97770235 _cell_length_b 7.97770235 _cell_length_c 10.60015700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000290 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2SnO12 _chemical_formula_sum 'Rb4 Sn2 O24' _cell_volume 584.24980212 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33333300 0.66666700 0.96982500 1 Rb Rb1 1 0.33333300 0.66666700 0.46982500 1 Rb Rb2 1 0.66666700 0.33333300 0.03017500 1 Rb Rb3 1 0.66666700 0.33333300 0.53017500 1 Sn Sn4 1 0.00000000 0.00000000 0.00000000 1 Sn Sn5 1 0.00000000 0.00000000 0.50000000 1 O O6 1 0.86366700 0.13333100 0.88647700 1 O O7 1 0.26966400 0.13633300 0.88647700 1 O O8 1 0.86666900 0.73033600 0.88647700 1 O O9 1 0.86366700 0.73033600 0.38647700 1 O O10 1 0.86666900 0.13633300 0.38647700 1 O O11 1 0.26966400 0.13333100 0.38647700 1 O O12 1 0.13633300 0.86666900 0.11352300 1 O O13 1 0.73033600 0.86366700 0.11352300 1 O O14 1 0.13333100 0.26966400 0.11352300 1 O O15 1 0.13633300 0.26966400 0.61352300 1 O O16 1 0.13333100 0.86366700 0.61352300 1 O O17 1 0.73033600 0.86666900 0.61352300 1 O O18 1 0.97521300 0.32455700 0.87598000 1 O O19 1 0.34934500 0.02478700 0.87598000 1 O O20 1 0.67544300 0.65065500 0.87598000 1 O O21 1 0.97521300 0.65065500 0.37598000 1 O O22 1 0.67544300 0.02478700 0.37598000 1 O O23 1 0.34934500 0.32455700 0.37598000 1 O O24 1 0.02478700 0.67544300 0.12402000 1 O O25 1 0.65065500 0.97521300 0.12402000 1 O O26 1 0.32455700 0.34934500 0.12402000 1 O O27 1 0.02478700 0.34934500 0.62402000 1 O O28 1 0.32455700 0.97521300 0.62402000 1 O O29 1 0.65065500 0.67544300 0.62402000 1 " 698001,mp-698001,False,0.03714285459998301,-2.9437679907999996,2003,"# generated using pymatgen data_La5Re3NiO16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99141631 _cell_length_b 8.07080429 _cell_length_c 11.40829425 _cell_angle_alpha 69.27940094 _cell_angle_beta 105.77153275 _cell_angle_gamma 89.85383207 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Re3NiO16 _chemical_formula_sum 'La10 Re6 Ni2 O32' _cell_volume 658.30445177 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75016100 0.24993600 0.50013700 1 La La1 1 0.24989700 0.75002000 0.49993900 1 La La2 1 0.82832500 0.14558600 0.19614700 1 La La3 1 0.32826900 0.64526100 0.19625600 1 La La4 1 0.67177100 0.35473500 0.80373200 1 La La5 1 0.17166400 0.85451300 0.80379900 1 La La6 1 0.83287100 0.66153400 0.20519900 1 La La7 1 0.33268000 0.16156900 0.20516300 1 La La8 1 0.66730000 0.83842900 0.79480400 1 La La9 1 0.16715700 0.33842200 0.79480400 1 Re Re10 1 0.49995700 0.50003500 0.99996700 1 Re Re11 1 0.99999900 0.99999700 0.00000600 1 Re Re12 1 0.85894400 0.69685000 0.60585300 1 Re Re13 1 0.35897500 0.19680700 0.60587200 1 Re Re14 1 0.64103300 0.80321500 0.39411000 1 Re Re15 1 0.14105400 0.30314700 0.39413500 1 Ni Ni16 1 0.50001300 0.00000000 0.00001500 1 Ni Ni17 1 0.99999900 0.50001000 0.99999600 1 O O18 1 0.91013800 0.78561300 0.43491200 1 O O19 1 0.41010100 0.28562700 0.43489200 1 O O20 1 0.58991800 0.71437500 0.56510700 1 O O21 1 0.08989900 0.21437700 0.56511500 1 O O22 1 0.11643600 0.66433300 0.67581200 1 O O23 1 0.61644300 0.16430600 0.67583700 1 O O24 1 0.38359500 0.83565000 0.32420900 1 O O25 1 0.88358600 0.33563200 0.32421400 1 O O26 1 0.85447100 0.59687900 0.80250800 1 O O27 1 0.35461600 0.09672600 0.80262000 1 O O28 1 0.64537600 0.90326400 0.19738900 1 O O29 1 0.14551600 0.40312300 0.19748700 1 O O30 1 0.48306100 0.59522800 0.81561400 1 O O31 1 0.98315200 0.09565900 0.81552400 1 O O32 1 0.01683200 0.90435400 0.18446600 1 O O33 1 0.51691200 0.40479000 0.18433500 1 O O34 1 0.85060700 0.91722600 0.63700100 1 O O35 1 0.35057900 0.41716600 0.63699900 1 O O36 1 0.64946600 0.58281400 0.36303300 1 O O37 1 0.14938100 0.08274100 0.36300300 1 O O38 1 0.85748500 0.44658200 0.63420000 1 O O39 1 0.35747900 0.94646800 0.63427000 1 O O40 1 0.64253400 0.05350800 0.36577200 1 O O41 1 0.14248100 0.55343100 0.36580700 1 O O42 1 0.44189400 0.74664000 0.00001200 1 O O43 1 0.94259500 0.24721500 0.99984500 1 O O44 1 0.55807700 0.25340000 0.99996500 1 O O45 1 0.05737200 0.75280100 0.00014800 1 O O46 1 0.25252300 0.03440800 0.03679100 1 O O47 1 0.75318700 0.53344500 0.03703100 1 O O48 1 0.24679000 0.46657100 0.96294500 1 O O49 1 0.74743000 0.96558200 0.96320100 1 " 30902,mp-30902,False,0.03243159636363835,-2.6067924968181813,2003,"# generated using pymatgen data_Er2Ru2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18731900 _cell_length_b 7.18731900 _cell_length_c 7.18731900 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Ru2O7 _chemical_formula_sum 'Er4 Ru4 O14' _cell_volume 262.53412597 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.12500000 0.12500000 0.62500000 1 Er Er1 1 0.12500000 0.62500000 0.12500000 1 Er Er2 1 0.62500000 0.12500000 0.12500000 1 Er Er3 1 0.12500000 0.12500000 0.12500000 1 Ru Ru4 1 0.62500000 0.62500000 0.12500000 1 Ru Ru5 1 0.62500000 0.12500000 0.62500000 1 Ru Ru6 1 0.12500000 0.62500000 0.62500000 1 Ru Ru7 1 0.62500000 0.62500000 0.62500000 1 O O8 1 0.25000000 0.25000000 0.25000000 1 O O9 1 0.00000000 0.00000000 0.00000000 1 O O10 1 0.53840700 0.96159300 0.53840700 1 O O11 1 0.28840700 0.71159300 0.28840700 1 O O12 1 0.53840700 0.53840700 0.96159300 1 O O13 1 0.96159300 0.53840700 0.53840700 1 O O14 1 0.53840700 0.96159300 0.96159300 1 O O15 1 0.96159300 0.96159300 0.53840700 1 O O16 1 0.96159300 0.53840700 0.96159300 1 O O17 1 0.71159300 0.28840700 0.28840700 1 O O18 1 0.28840700 0.71159300 0.71159300 1 O O19 1 0.71159300 0.28840700 0.71159300 1 O O20 1 0.28840700 0.28840700 0.71159300 1 O O21 1 0.71159300 0.71159300 0.28840700 1 " 16600,mp-16600,False,0.018478474999991334,-3.2896259487777777,2003,"# generated using pymatgen data_Dy2B4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19908700 _cell_length_b 6.46645311 _cell_length_c 7.50694285 _cell_angle_alpha 102.29036794 _cell_angle_beta 97.15931012 _cell_angle_gamma 102.36626375 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2B4O9 _chemical_formula_sum 'Dy4 B8 O18' _cell_volume 282.60091695 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.45050200 0.90983300 0.71343800 1 Dy Dy1 1 0.54949800 0.09016700 0.28656200 1 Dy Dy2 1 0.11443200 0.32448500 0.64180200 1 Dy Dy3 1 0.88556800 0.67551500 0.35819800 1 B B4 1 0.99449500 0.14567900 0.19012500 1 B B5 1 0.00550500 0.85432100 0.80987500 1 B B6 1 0.37330900 0.64355600 0.34882400 1 B B7 1 0.62669100 0.35644400 0.65117600 1 B B8 1 0.26949600 0.66624100 0.01836100 1 B B9 1 0.73050400 0.33375900 0.98163900 1 B B10 1 0.33860900 0.31922000 0.07445900 1 B B11 1 0.66139100 0.68078000 0.92554100 1 O O12 1 0.57845300 0.81674100 0.44485800 1 O O13 1 0.76282100 0.26306800 0.78974800 1 O O14 1 0.78109000 0.40447100 0.52291700 1 O O15 1 0.21891000 0.59552900 0.47708300 1 O O16 1 0.23717900 0.73693200 0.21025200 1 O O17 1 0.86044800 0.28209500 0.14345800 1 O O18 1 0.53978700 0.53688700 0.74715200 1 O O19 1 0.46021300 0.46311300 0.25284800 1 O O20 1 0.77338900 0.57072700 0.04093600 1 O O21 1 0.22661100 0.42927300 0.95906400 1 O O22 1 0.81186900 0.86648400 0.87739800 1 O O23 1 0.18813100 0.13351600 0.12260200 1 O O24 1 0.07020700 0.95745700 0.67620400 1 O O25 1 0.92979300 0.04254300 0.32379600 1 O O26 1 0.49523900 0.21061000 0.98157600 1 O O27 1 0.50476100 0.78939000 0.01842400 1 O O28 1 0.13955200 0.71790500 0.85654200 1 O O29 1 0.42154700 0.18325900 0.55514200 1 " 631350,mp-631350,False,0.5069987416666635,-0.833107657119252,2003,"# generated using pymatgen data_MnC5BrO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.16518400 _cell_length_b 11.46920200 _cell_length_c 11.84184800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnC5BrO5 _chemical_formula_sum 'Mn4 C20 Br4 O20' _cell_volume 837.33400105 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.55059900 0.75000000 0.38040700 1 Mn Mn1 1 0.94940100 0.75000000 0.88040700 1 Mn Mn2 1 0.05059900 0.25000000 0.11959300 1 Mn Mn3 1 0.44940100 0.25000000 0.61959300 1 C C4 1 0.56475700 0.13392800 0.71607300 1 C C5 1 0.43524300 0.63392800 0.28392700 1 C C6 1 0.18663300 0.36834600 0.03430600 1 C C7 1 0.06475700 0.86607200 0.78392700 1 C C8 1 0.31336800 0.36834600 0.53430600 1 C C9 1 0.43524300 0.86607200 0.28392700 1 C C10 1 0.06475700 0.63392800 0.78392700 1 C C11 1 0.31336800 0.13165400 0.53430600 1 C C12 1 0.18663300 0.13165400 0.03430600 1 C C13 1 0.81336800 0.86834600 0.96569400 1 C C14 1 0.93524300 0.36607200 0.21607300 1 C C15 1 0.19036400 0.75000000 0.97225000 1 C C16 1 0.56475700 0.36607200 0.71607300 1 C C17 1 0.93524300 0.13392800 0.21607300 1 C C18 1 0.81336800 0.63165400 0.96569400 1 C C19 1 0.30963600 0.75000000 0.47225000 1 C C20 1 0.68663200 0.63165400 0.46569400 1 C C21 1 0.80963600 0.25000000 0.02775000 1 C C22 1 0.69036400 0.25000000 0.52775000 1 C C23 1 0.68663200 0.86834600 0.46569400 1 Br Br24 1 0.61499600 0.75000000 0.75254100 1 Br Br25 1 0.11499600 0.25000000 0.74745900 1 Br Br26 1 0.88500400 0.75000000 0.25254100 1 Br Br27 1 0.38500400 0.25000000 0.24745900 1 O O28 1 0.86669000 0.43674100 0.27495800 1 O O29 1 0.34015800 0.75000000 0.03098000 1 O O30 1 0.65984200 0.25000000 0.96902000 1 O O31 1 0.73475100 0.94339600 0.01563300 1 O O32 1 0.84015800 0.25000000 0.46902000 1 O O33 1 0.76524900 0.94339600 0.51563300 1 O O34 1 0.26524900 0.44339600 0.98436700 1 O O35 1 0.13331000 0.93674100 0.72504200 1 O O36 1 0.86669000 0.06325900 0.27495800 1 O O37 1 0.15984200 0.75000000 0.53098000 1 O O38 1 0.13331000 0.56325900 0.72504200 1 O O39 1 0.26524900 0.05660400 0.98436700 1 O O40 1 0.63331000 0.06325900 0.77495800 1 O O41 1 0.63331000 0.43674100 0.77495800 1 O O42 1 0.36669000 0.56325900 0.22504200 1 O O43 1 0.23475100 0.05660400 0.48436700 1 O O44 1 0.73475100 0.55660400 0.01563300 1 O O45 1 0.23475100 0.44339600 0.48436700 1 O O46 1 0.36669000 0.93674100 0.22504200 1 O O47 1 0.76524900 0.55660400 0.51563300 1 " 30903,mp-30903,False,0.09681989744444408,-1.7780067222916667,2003,"# generated using pymatgen data_Ba3CrS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29419477 _cell_length_b 9.29419477 _cell_length_c 6.16636800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000548 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3CrS5 _chemical_formula_sum 'Ba6 Cr2 S10' _cell_volume 461.30013914 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.62105300 0.00000000 0.33005600 1 Ba Ba1 1 0.62105300 0.62105300 0.83005600 1 Ba Ba2 1 0.00000000 0.37894700 0.83005600 1 Ba Ba3 1 0.00000000 0.62105300 0.33005600 1 Ba Ba4 1 0.37894700 0.37894700 0.33005600 1 Ba Ba5 1 0.37894700 0.00000000 0.83005600 1 Cr Cr6 1 0.00000000 0.00000000 0.59529900 1 Cr Cr7 1 0.00000000 0.00000000 0.09529900 1 S S8 1 0.00000000 0.20787500 0.34507000 1 S S9 1 0.79212500 0.00000000 0.84507000 1 S S10 1 0.20787500 0.20787500 0.84507000 1 S S11 1 0.79212500 0.79212500 0.34507000 1 S S12 1 0.20787500 0.00000000 0.34507000 1 S S13 1 0.00000000 0.79212500 0.84507000 1 S S14 1 0.33333300 0.66666700 0.08016100 1 S S15 1 0.66666700 0.33333300 0.58016100 1 S S16 1 0.66666700 0.33333300 0.08016100 1 S S17 1 0.33333300 0.66666700 0.58016100 1 " 698018,mp-698018,False,0.09208662271367807,-2.6869285167948718,2003,"# generated using pymatgen data_LiAlSi2H2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06343300 _cell_length_b 7.64423689 _cell_length_c 8.51179942 _cell_angle_alpha 68.54677672 _cell_angle_beta 87.72804331 _cell_angle_gamma 87.07810363 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlSi2H2O7 _chemical_formula_sum 'Li2 Al2 Si4 H4 O14' _cell_volume 306.15556378 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.68407600 0.81464100 0.29471400 1 Li Li1 1 0.16405400 0.11735300 0.71338500 1 Al Al2 1 0.16174400 0.06214500 0.39566900 1 Al Al3 1 0.66706800 0.09317100 0.90535700 1 Si Si4 1 0.17664300 0.92254900 0.10342300 1 Si Si5 1 0.09752800 0.50320800 0.14904300 1 Si Si6 1 0.64184100 0.51116100 0.91272500 1 Si Si7 1 0.66299500 0.92572000 0.62749700 1 H H8 1 0.65295700 0.51636200 0.23528300 1 H H9 1 0.53091700 0.38804300 0.70934200 1 H H10 1 0.11915500 0.47899000 0.61127900 1 H H11 1 0.21805000 0.38704400 0.47656900 1 O O12 1 0.30990500 0.95320900 0.26255900 1 O O13 1 0.86320600 0.99488100 0.08272300 1 O O14 1 0.23418100 0.70304900 0.13480900 1 O O15 1 0.40982400 0.45019100 0.05056500 1 O O16 1 0.14446300 0.30958400 0.31974500 1 O O17 1 0.85554000 0.94229500 0.46420900 1 O O18 1 0.80809500 0.58317500 0.24139100 1 O O19 1 0.80086700 0.03410800 0.73704200 1 O O20 1 0.33240500 0.04580900 0.92841500 1 O O21 1 0.65688100 0.35268100 0.80618000 1 O O22 1 0.93480800 0.48313400 0.98894600 1 O O23 1 0.61901300 0.70499300 0.74827300 1 O O24 1 0.36648400 0.01343200 0.57160800 1 O O25 1 0.25069800 0.39137000 0.59245100 1 " 631194,mp-631194,False,0.0,-1.0738058381249993,2003,"# generated using pymatgen data_La3Ga4Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18415020 _cell_length_b 8.18415020 _cell_length_c 8.18415020 _cell_angle_alpha 119.35174628 _cell_angle_beta 119.35174628 _cell_angle_gamma 91.12652419 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3Ga4Cl _chemical_formula_sum 'La6 Ga8 Cl2' _cell_volume 391.33580016 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.66097400 0.16097400 0.82194700 1 La La1 1 0.16097400 0.33902600 0.50000000 1 La La2 1 0.83902600 0.66097400 0.50000000 1 La La3 1 0.75000000 0.75000000 0.00000000 1 La La4 1 0.33902600 0.83902600 0.17805300 1 La La5 1 0.25000000 0.25000000 0.00000000 1 Ga Ga6 1 0.94390000 0.44390000 0.78629900 1 Ga Ga7 1 0.84239900 0.05610000 0.50000000 1 Ga Ga8 1 0.34239900 0.84239900 0.78629900 1 Ga Ga9 1 0.44390000 0.65760100 0.50000000 1 Ga Ga10 1 0.55610000 0.34239900 0.50000000 1 Ga Ga11 1 0.05610000 0.55610000 0.21370100 1 Ga Ga12 1 0.15760100 0.94390000 0.50000000 1 Ga Ga13 1 0.65760100 0.15760100 0.21370100 1 Cl Cl14 1 0.50000000 0.50000000 0.00000000 1 Cl Cl15 1 0.00000000 0.00000000 0.00000000 1 " 555681,mp-555681,False,0.0,-2.7418865246527773,2003,"# generated using pymatgen data_La3CuS3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94255200 _cell_length_b 12.57416000 _cell_length_c 14.07889100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3CuS3O2 _chemical_formula_sum 'La12 Cu4 S12 O8' _cell_volume 697.95087968 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.90428000 0.36816900 1 La La1 1 0.25000000 0.38770500 0.70811600 1 La La2 1 0.75000000 0.61229500 0.29188400 1 La La3 1 0.75000000 0.90036100 0.07750200 1 La La4 1 0.25000000 0.09963900 0.92249800 1 La La5 1 0.25000000 0.40036100 0.42249800 1 La La6 1 0.25000000 0.09572000 0.63183100 1 La La7 1 0.75000000 0.59963900 0.57750200 1 La La8 1 0.75000000 0.59572000 0.86816900 1 La La9 1 0.25000000 0.11229500 0.20811600 1 La La10 1 0.75000000 0.88770500 0.79188400 1 La La11 1 0.25000000 0.40428000 0.13183100 1 Cu Cu12 1 0.75000000 0.17170400 0.41448500 1 Cu Cu13 1 0.25000000 0.67170400 0.08551500 1 Cu Cu14 1 0.25000000 0.82829600 0.58551500 1 Cu Cu15 1 0.75000000 0.32829600 0.91448500 1 S S16 1 0.25000000 0.78811500 0.21837200 1 S S17 1 0.75000000 0.56772400 0.08701200 1 S S18 1 0.25000000 0.71188500 0.71837200 1 S S19 1 0.25000000 0.43227600 0.91298800 1 S S20 1 0.75000000 0.93227600 0.58701200 1 S S21 1 0.75000000 0.23598700 0.05578000 1 S S22 1 0.25000000 0.73598700 0.44422000 1 S S23 1 0.75000000 0.26401300 0.55578000 1 S S24 1 0.75000000 0.21188500 0.78162800 1 S S25 1 0.25000000 0.06772400 0.41298800 1 S S26 1 0.75000000 0.28811500 0.28162800 1 S S27 1 0.25000000 0.76401300 0.94422000 1 O O28 1 0.25000000 0.49328100 0.57346500 1 O O29 1 0.75000000 0.50671900 0.42653500 1 O O30 1 0.75000000 0.49347500 0.72902800 1 O O31 1 0.25000000 0.00671900 0.07346500 1 O O32 1 0.25000000 0.50652500 0.27097200 1 O O33 1 0.75000000 0.99328100 0.92653500 1 O O34 1 0.75000000 0.00652500 0.22902800 1 O O35 1 0.25000000 0.99347500 0.77097200 1 " 30892,mp-30892,False,0.0,-0.9117669350000003,2003,"# generated using pymatgen data_Ba4Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.30549319 _cell_length_b 9.30549319 _cell_length_c 9.30549319 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Bi3 _chemical_formula_sum 'Ba8 Bi6' _cell_volume 620.29216645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.64378900 1 Ba Ba1 1 0.14378900 0.50000000 0.00000000 1 Ba Ba2 1 0.35621100 0.35621100 0.35621100 1 Ba Ba3 1 0.00000000 0.14378900 0.50000000 1 Ba Ba4 1 0.85621100 0.85621100 0.85621100 1 Ba Ba5 1 0.00000000 0.64378900 0.50000000 1 Ba Ba6 1 0.50000000 0.00000000 0.14378900 1 Ba Ba7 1 0.64378900 0.50000000 0.00000000 1 Bi Bi8 1 0.87500000 0.25000000 0.12500000 1 Bi Bi9 1 0.12500000 0.87500000 0.25000000 1 Bi Bi10 1 0.37500000 0.62500000 0.75000000 1 Bi Bi11 1 0.25000000 0.12500000 0.87500000 1 Bi Bi12 1 0.75000000 0.37500000 0.62500000 1 Bi Bi13 1 0.62500000 0.75000000 0.37500000 1 " 636105,mp-636105,False,0.05060490461538514,-0.08968092310013276,2003,"# generated using pymatgen data_MnGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.85374364 _cell_length_b 7.85717977 _cell_length_c 7.85582522 _cell_angle_alpha 108.77752395 _cell_angle_beta 108.83147853 _cell_angle_gamma 108.90352265 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnGa _chemical_formula_sum 'Mn13 Ga13' _cell_volume 381.67988745 _cell_formula_units_Z 13 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.18768500 0.18767100 0.83298600 1 Mn Mn1 1 0.82332900 0.60382100 0.82331900 1 Mn Mn2 1 0.82335400 0.82326000 0.60388000 1 Mn Mn3 1 0.81222800 0.16691000 0.81227800 1 Mn Mn4 1 0.17666900 0.39630700 0.17669200 1 Mn Mn5 1 0.17683200 0.17680200 0.39617300 1 Mn Mn6 1 0.83318800 0.18770600 0.18778700 1 Mn Mn7 1 0.16695200 0.81227100 0.81215000 1 Mn Mn8 1 0.18763300 0.83315400 0.18774700 1 Mn Mn9 1 0.81228800 0.81229000 0.16685700 1 Mn Mn10 1 0.60378000 0.82314900 0.82340200 1 Mn Mn11 1 0.39603800 0.17675800 0.17666100 1 Mn Mn12 1 0.50012800 0.50007400 0.50000200 1 Ga Ga13 1 0.54031600 0.19176000 0.54033100 1 Ga Ga14 1 0.12106000 0.87900100 0.49997200 1 Ga Ga15 1 0.12108000 0.50006900 0.87909600 1 Ga Ga16 1 0.87889400 0.12097500 0.49999100 1 Ga Ga17 1 0.54034000 0.54039900 0.19180400 1 Ga Ga18 1 0.45963400 0.80821500 0.45965900 1 Ga Ga19 1 0.49993000 0.87886200 0.12099800 1 Ga Ga20 1 0.19172300 0.54032900 0.54023000 1 Ga Ga21 1 0.50006200 0.12093900 0.87902700 1 Ga Ga22 1 0.45961800 0.45969000 0.80827800 1 Ga Ga23 1 0.80830100 0.45965600 0.45972400 1 Ga Ga24 1 0.99998700 0.00003500 0.99995100 1 Ga Ga25 1 0.87894900 0.49989400 0.12100600 1 " 635469,mp-635469,False,0.06550367687500014,-2.2512836657812505,2003,"# generated using pymatgen data_CeCuSO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90974200 _cell_length_b 3.90974200 _cell_length_c 8.52197300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCuSO _chemical_formula_sum 'Ce2 Cu2 S2 O2' _cell_volume 130.26758240 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.00000000 0.85055300 1 Ce Ce1 1 0.00000000 0.50000000 0.14944700 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 S S4 1 0.50000000 0.00000000 0.33432400 1 S S5 1 0.00000000 0.50000000 0.66567600 1 O O6 1 0.50000000 0.50000000 0.00000000 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " 30905,mp-30905,False,0.0,-1.1780963659259267,2003,"# generated using pymatgen data_Ba3(BN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.29993000 _cell_length_b 11.16357800 _cell_length_c 14.91346400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(BN2)2 _chemical_formula_sum 'Ba12 B8 N16' _cell_volume 715.88510591 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.85295900 0.03789600 0.82943000 1 Ba Ba1 1 0.35295900 0.46210400 0.17057000 1 Ba Ba2 1 0.14704100 0.53789600 0.67057000 1 Ba Ba3 1 0.64704100 0.96210400 0.32943000 1 Ba Ba4 1 0.72565200 0.84492100 0.59300100 1 Ba Ba5 1 0.22565200 0.65507900 0.40699900 1 Ba Ba6 1 0.27434800 0.34492100 0.90699900 1 Ba Ba7 1 0.77434800 0.15507900 0.09300100 1 Ba Ba8 1 0.60044900 0.68793800 0.88605900 1 Ba Ba9 1 0.10044900 0.81206200 0.11394100 1 Ba Ba10 1 0.39955100 0.18793800 0.61394100 1 Ba Ba11 1 0.89955100 0.31206200 0.38605900 1 B B12 1 0.59302100 0.50068400 0.52087400 1 B B13 1 0.09302100 0.99931600 0.47912600 1 B B14 1 0.90697900 0.49931600 0.02087400 1 B B15 1 0.40697900 0.00068400 0.97912600 1 B B16 1 0.23446700 0.85879600 0.73832500 1 B B17 1 0.73446700 0.64120400 0.26167500 1 B B18 1 0.76553300 0.35879600 0.76167500 1 B B19 1 0.26553300 0.14120400 0.23832500 1 N N20 1 0.35241000 0.96691500 0.71617600 1 N N21 1 0.85241000 0.53308500 0.28382400 1 N N22 1 0.64759000 0.46691500 0.78382400 1 N N23 1 0.14759000 0.03308500 0.21617600 1 N N24 1 0.93227900 0.10025400 0.49548300 1 N N25 1 0.43227900 0.39974600 0.50451700 1 N N26 1 0.06772100 0.60025500 0.00451700 1 N N27 1 0.56772100 0.89974500 0.99548300 1 N N28 1 0.78755400 0.38867500 0.03662900 1 N N29 1 0.28755400 0.11132500 0.96337100 1 N N30 1 0.71244600 0.61132500 0.53662900 1 N N31 1 0.21244600 0.88867500 0.46337100 1 N N32 1 0.59357800 0.74586300 0.24249900 1 N N33 1 0.09357800 0.75413700 0.75750100 1 N N34 1 0.40642200 0.24586300 0.25750100 1 N N35 1 0.90642200 0.25413700 0.74249900 1 " 30904,mp-30904,False,0.0259758985454539,-1.7164844026136372,2003,"# generated using pymatgen data_Ba3(CrS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12930336 _cell_length_b 8.12930336 _cell_length_c 8.12930387 _cell_angle_alpha 94.48184481 _cell_angle_beta 94.48184481 _cell_angle_gamma 94.48184268 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(CrS3)2 _chemical_formula_sum 'Ba6 Cr4 S12' _cell_volume 532.02739157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.36500400 0.75000000 0.13499600 1 Ba Ba1 1 0.13499600 0.36500400 0.75000000 1 Ba Ba2 1 0.75000000 0.13499600 0.36500400 1 Ba Ba3 1 0.63499600 0.25000000 0.86500400 1 Ba Ba4 1 0.86500400 0.63499600 0.25000000 1 Ba Ba5 1 0.25000000 0.86500400 0.63499600 1 Cr Cr6 1 0.50000000 0.50000000 0.50000000 1 Cr Cr7 1 0.00000000 0.00000000 0.00000000 1 Cr Cr8 1 0.25000000 0.25000000 0.25000000 1 Cr Cr9 1 0.75000000 0.75000000 0.75000000 1 S S10 1 0.51761600 0.40868100 0.20955400 1 S S11 1 0.20955400 0.51761600 0.40868100 1 S S12 1 0.40868100 0.20955400 0.51761600 1 S S13 1 0.98238400 0.29044600 0.09131900 1 S S14 1 0.09131900 0.98238400 0.29044600 1 S S15 1 0.29044600 0.09131900 0.98238400 1 S S16 1 0.48238400 0.59131900 0.79044600 1 S S17 1 0.79044600 0.48238400 0.59131900 1 S S18 1 0.59131900 0.79044600 0.48238400 1 S S19 1 0.01761600 0.70955400 0.90868100 1 S S20 1 0.70955400 0.90868100 0.01761600 1 S S21 1 0.90868100 0.01761600 0.70955400 1 " 30901,mp-30901,False,0.0,-1.923640806923077,2003,"# generated using pymatgen data_V2Te2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.75361600 _cell_length_b 7.36433800 _cell_length_c 10.25448417 _cell_angle_alpha 84.84023908 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Te2O9 _chemical_formula_sum 'V8 Te8 O36' _cell_volume 733.58385428 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.74823600 0.00512200 0.04070400 1 V V1 1 0.24823600 0.99487800 0.45929600 1 V V2 1 0.25176400 0.99487800 0.95929600 1 V V3 1 0.75176400 0.00512200 0.54070400 1 V V4 1 0.53324400 0.29215000 0.23192800 1 V V5 1 0.03324400 0.70785000 0.26807200 1 V V6 1 0.46675600 0.70785000 0.76807200 1 V V7 1 0.96675600 0.29215000 0.73192800 1 Te Te8 1 0.77827700 0.55249500 0.06306900 1 Te Te9 1 0.27827700 0.44750500 0.43693100 1 Te Te10 1 0.22172300 0.44750500 0.93693100 1 Te Te11 1 0.72172300 0.55249500 0.56306900 1 Te Te12 1 0.51865700 0.86369400 0.29089400 1 Te Te13 1 0.01865700 0.13630600 0.20910600 1 Te Te14 1 0.48134300 0.13630600 0.70910600 1 Te Te15 1 0.98134300 0.86369400 0.79089400 1 O O16 1 0.45116300 0.35068100 0.09715700 1 O O17 1 0.95116300 0.64931900 0.40284300 1 O O18 1 0.54883700 0.64931900 0.90284300 1 O O19 1 0.04883700 0.35068100 0.59715700 1 O O20 1 0.95461100 0.55559900 0.14804300 1 O O21 1 0.45461100 0.44440100 0.35195700 1 O O22 1 0.04538900 0.44440100 0.85195700 1 O O23 1 0.54538900 0.55559900 0.64804300 1 O O24 1 0.64078800 0.08098800 0.92523800 1 O O25 1 0.14078800 0.91901200 0.57476200 1 O O26 1 0.35921200 0.91901200 0.07476200 1 O O27 1 0.85921200 0.08098800 0.42523800 1 O O28 1 0.85874700 0.19482100 0.05273200 1 O O29 1 0.35874700 0.80517900 0.44726800 1 O O30 1 0.14125300 0.80517900 0.94726800 1 O O31 1 0.64125300 0.19482100 0.55273200 1 O O32 1 0.86521800 0.06520300 0.69117400 1 O O33 1 0.36521800 0.93479700 0.80882600 1 O O34 1 0.13478200 0.93479700 0.30882600 1 O O35 1 0.63478200 0.06520300 0.19117400 1 O O36 1 0.84853600 0.83431600 0.93075700 1 O O37 1 0.34853600 0.16568400 0.56924300 1 O O38 1 0.15146400 0.16568400 0.06924300 1 O O39 1 0.65146400 0.83431600 0.43075700 1 O O40 1 0.06169200 0.09472200 0.82662900 1 O O41 1 0.56169200 0.90527800 0.67337100 1 O O42 1 0.69671500 0.41266000 0.21740200 1 O O43 1 0.43830800 0.09472200 0.32662900 1 O O44 1 0.80555800 0.76217400 0.62590200 1 O O45 1 0.30555800 0.23782600 0.87409800 1 O O46 1 0.19444200 0.23782600 0.37409800 1 O O47 1 0.69444200 0.76217400 0.12590200 1 O O48 1 0.80328500 0.41266000 0.71740200 1 O O49 1 0.30328500 0.58734000 0.78259800 1 O O50 1 0.19671500 0.58734000 0.28259800 1 O O51 1 0.93830800 0.90527800 0.17337100 1 " 631397,mp-631397,False,0.4334105690393528,-1.3521401974305565,2003,"# generated using pymatgen data_FeBN3O3F4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.50389600 _cell_length_b 9.19423700 _cell_length_c 12.94339006 _cell_angle_alpha 52.59075740 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeBN3O3F4 _chemical_formula_sum 'Fe4 B4 N12 O12 F16' _cell_volume 709.32325147 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.30461500 0.26569800 0.52827800 1 Fe Fe1 1 0.80461500 0.73430200 0.97172200 1 Fe Fe2 1 0.69538500 0.73430200 0.47172200 1 Fe Fe3 1 0.19538500 0.26569800 0.02827800 1 B B4 1 0.78532800 0.34689000 0.72834300 1 B B5 1 0.28532800 0.65311000 0.77165700 1 B B6 1 0.71467200 0.34689000 0.22834300 1 B B7 1 0.21467200 0.65311000 0.27165700 1 N N8 1 0.39111100 0.15990400 0.05450600 1 N N9 1 0.31511300 0.32392500 0.62809500 1 N N10 1 0.68488700 0.67607500 0.37190500 1 N N11 1 0.10888900 0.15990400 0.55450600 1 N N12 1 0.02715000 0.12107700 0.06913700 1 N N13 1 0.81511300 0.67607500 0.87190500 1 N N14 1 0.60888900 0.84009600 0.94549400 1 N N15 1 0.52715000 0.87892300 0.43086300 1 N N16 1 0.18488700 0.32392500 0.12809500 1 N N17 1 0.47285000 0.12107700 0.56913700 1 N N18 1 0.89111100 0.84009600 0.44549400 1 N N19 1 0.97285000 0.87892300 0.93086300 1 O O20 1 0.67621500 0.68226900 0.27971800 1 O O21 1 0.51032900 0.05975600 0.10383500 1 O O22 1 0.82378500 0.68226900 0.77971800 1 O O23 1 0.57414600 0.00046900 0.62457900 1 O O24 1 0.17621500 0.31773100 0.22028200 1 O O25 1 0.32378500 0.31773100 0.72028200 1 O O26 1 0.48967100 0.94024400 0.89616500 1 O O27 1 0.92585400 0.00046900 0.12457900 1 O O28 1 0.42585400 0.99953100 0.37542100 1 O O29 1 0.01032900 0.94024400 0.39616500 1 O O30 1 0.07414600 0.99953100 0.87542100 1 O O31 1 0.98967100 0.05975600 0.60383500 1 F F32 1 0.54120400 0.41079400 0.20329200 1 F F33 1 0.66597700 0.51335200 0.65761700 1 F F34 1 0.24780200 0.74564100 0.82406200 1 F F35 1 0.45879600 0.58920600 0.79670800 1 F F36 1 0.33402300 0.48664800 0.34238300 1 F F37 1 0.25994400 0.75677400 0.14064600 1 F F38 1 0.74780200 0.25435900 0.67593800 1 F F39 1 0.24005600 0.75677400 0.64064600 1 F F40 1 0.75994400 0.24322600 0.35935400 1 F F41 1 0.83402300 0.51335200 0.15761700 1 F F42 1 0.95879600 0.41079400 0.70329200 1 F F43 1 0.25219800 0.74564100 0.32406200 1 F F44 1 0.16597700 0.48664800 0.84238300 1 F F45 1 0.75219800 0.25435900 0.17593800 1 F F46 1 0.74005600 0.24322600 0.85935400 1 F F47 1 0.04120400 0.58920600 0.29670800 1 " 1188864,mp-1188864,False,0.17864036847221598,-2.9731226607407404,2003,"# generated using pymatgen data_CaTi2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.18249826 _cell_length_b 7.23725158 _cell_length_c 7.23725158 _cell_angle_alpha 76.71596148 _cell_angle_beta 69.44869267 _cell_angle_gamma 69.44869267 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaTi2O6 _chemical_formula_sum 'Ca2 Ti4 O12' _cell_volume 236.23267155 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.25000000 0.25175800 0.24824200 1 Ca Ca1 1 0.75000000 0.74824200 0.75175800 1 Ti Ti2 1 0.97750200 0.85453900 0.17920400 1 Ti Ti3 1 0.52249800 0.32079600 0.64546100 1 Ti Ti4 1 0.02249800 0.14546100 0.82079600 1 Ti Ti5 1 0.47750200 0.67920400 0.35453900 1 O O6 1 0.46390600 0.39971000 0.39227400 1 O O7 1 0.03609400 0.10772600 0.10029000 1 O O8 1 0.53609400 0.60029000 0.60772600 1 O O9 1 0.96390600 0.89227400 0.89971000 1 O O10 1 0.06568900 0.79057000 0.42802000 1 O O11 1 0.43431100 0.07198000 0.70943000 1 O O12 1 0.93431100 0.20943000 0.57198000 1 O O13 1 0.56568900 0.92802000 0.29057000 1 O O14 1 0.91728700 0.58004500 0.22203400 1 O O15 1 0.58271300 0.27796600 0.91995500 1 O O16 1 0.08271300 0.41995500 0.77796600 1 O O17 1 0.41728700 0.72203400 0.08004500 1 " 30900,mp-30900,False,0.005658368749999809,-2.6976243966666664,2003,"# generated using pymatgen data_TaBiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05025200 _cell_length_b 5.73732300 _cell_length_c 11.88860300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TaBiO4 _chemical_formula_sum 'Ta4 Bi4 O16' _cell_volume 344.47140353 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.75000000 0.86403900 0.25000000 1 Ta Ta1 1 0.75000000 0.63596100 0.75000000 1 Ta Ta2 1 0.25000000 0.13596100 0.75000000 1 Ta Ta3 1 0.25000000 0.36403900 0.25000000 1 Bi Bi4 1 0.21945800 0.75000000 0.50000000 1 Bi Bi5 1 0.28054200 0.75000000 0.00000000 1 Bi Bi6 1 0.78054200 0.25000000 0.50000000 1 Bi Bi7 1 0.71945800 0.25000000 0.00000000 1 O O8 1 0.09097400 0.08343600 0.59766700 1 O O9 1 0.09097400 0.41656400 0.40233300 1 O O10 1 0.40902600 0.08343600 0.90233300 1 O O11 1 0.40902600 0.41656400 0.09766700 1 O O12 1 0.90902600 0.91656400 0.40233300 1 O O13 1 0.90902600 0.58343600 0.59766700 1 O O14 1 0.59097400 0.91656400 0.09766700 1 O O15 1 0.59097400 0.58343600 0.90233300 1 O O16 1 0.50583600 0.14550900 0.30379700 1 O O17 1 0.50583600 0.35449100 0.69620300 1 O O18 1 0.99416400 0.14550900 0.19620300 1 O O19 1 0.99416400 0.35449100 0.80379700 1 O O20 1 0.49416400 0.85449100 0.69620300 1 O O21 1 0.49416400 0.64550900 0.30379700 1 O O22 1 0.00583600 0.85449100 0.80379700 1 O O23 1 0.00583600 0.64550900 0.19620300 1 " 634381,mp-634381,False,0.030843435454545265,-2.1396660131818184,2003,"# generated using pymatgen data_V2Zn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.42301443 _cell_length_b 5.42301443 _cell_length_c 5.07936227 _cell_angle_alpha 81.79563751 _cell_angle_beta 81.79563751 _cell_angle_gamma 106.39637457 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Zn2O7 _chemical_formula_sum 'V2 Zn2 O7' _cell_volume 139.17892136 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75676600 0.75676600 0.89535200 1 V V1 1 0.24323400 0.24323400 0.10464800 1 Zn Zn2 1 0.31504500 0.68495500 0.50000000 1 Zn Zn3 1 0.68495500 0.31504500 0.50000000 1 O O4 1 0.57145600 0.57145600 0.22227300 1 O O5 1 0.42854400 0.42854400 0.77772700 1 O O6 1 0.38961600 0.05468300 0.29409900 1 O O7 1 0.94531700 0.61038400 0.70590100 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.05468300 0.38961600 0.29409900 1 O O10 1 0.61038400 0.94531700 0.70590100 1 " 4416,mp-4416,False,0.0029521960185174834,-0.5909745233333337,2003,"# generated using pymatgen data_Ho6FeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18433163 _cell_length_b 8.18433163 _cell_length_c 4.12875300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999702 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho6FeSb2 _chemical_formula_sum 'Ho6 Fe1 Sb2' _cell_volume 239.50577223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.23415000 0.00000000 0.00000000 1 Ho Ho1 1 0.76585000 0.76585000 0.00000000 1 Ho Ho2 1 0.00000000 0.23415000 0.00000000 1 Ho Ho3 1 0.60252800 0.00000000 0.50000000 1 Ho Ho4 1 0.39747200 0.39747200 0.50000000 1 Ho Ho5 1 0.00000000 0.60252800 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.33333300 0.66666700 0.00000000 1 Sb Sb8 1 0.66666700 0.33333300 0.00000000 1 " 30898,mp-30898,False,0.0,-0.7589752464814821,2003,"# generated using pymatgen data_Ce2B2Ir5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.05070167 _cell_length_b 11.05070167 _cell_length_c 11.05070159 _cell_angle_alpha 28.86666069 _cell_angle_beta 28.86666069 _cell_angle_gamma 28.86666298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2B2Ir5 _chemical_formula_sum 'Ce4 B4 Ir10' _cell_volume 278.14128158 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.15215500 0.15215500 0.15215500 1 Ce Ce1 1 0.94872100 0.94872100 0.94872100 1 Ce Ce2 1 0.84784500 0.84784500 0.84784500 1 Ce Ce3 1 0.05127900 0.05127900 0.05127900 1 B B4 1 0.61756300 0.61756300 0.61756300 1 B B5 1 0.71663300 0.71663300 0.71663300 1 B B6 1 0.38243700 0.38243700 0.38243700 1 B B7 1 0.28336700 0.28336700 0.28336700 1 Ir Ir8 1 0.40643400 0.89931100 0.40643400 1 Ir Ir9 1 0.89931100 0.40643400 0.40643400 1 Ir Ir10 1 0.50000000 0.50000000 0.00000000 1 Ir Ir11 1 0.50000000 0.00000000 0.50000000 1 Ir Ir12 1 0.00000000 0.50000000 0.50000000 1 Ir Ir13 1 0.50000000 0.50000000 0.50000000 1 Ir Ir14 1 0.59356600 0.10068900 0.59356600 1 Ir Ir15 1 0.59356600 0.59356600 0.10068900 1 Ir Ir16 1 0.10068900 0.59356600 0.59356600 1 Ir Ir17 1 0.40643400 0.40643400 0.89931100 1 " 30893,mp-30893,False,0.0,-0.877197143809524,2003,"# generated using pymatgen data_Sr4Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85500756 _cell_length_b 8.85500756 _cell_length_c 8.85500756 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Bi3 _chemical_formula_sum 'Sr8 Bi6' _cell_volume 534.49656507 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.00000000 0.64560100 1 Sr Sr1 1 0.14560100 0.50000000 0.00000000 1 Sr Sr2 1 0.35439900 0.35439900 0.35439900 1 Sr Sr3 1 0.00000000 0.14560100 0.50000000 1 Sr Sr4 1 0.85439900 0.85439900 0.85439900 1 Sr Sr5 1 0.00000000 0.64560100 0.50000000 1 Sr Sr6 1 0.50000000 0.00000000 0.14560100 1 Sr Sr7 1 0.64560100 0.50000000 0.00000000 1 Bi Bi8 1 0.87500000 0.25000000 0.12500000 1 Bi Bi9 1 0.12500000 0.87500000 0.25000000 1 Bi Bi10 1 0.37500000 0.62500000 0.75000000 1 Bi Bi11 1 0.25000000 0.12500000 0.87500000 1 Bi Bi12 1 0.75000000 0.37500000 0.62500000 1 Bi Bi13 1 0.62500000 0.75000000 0.37500000 1 " 636383,mp-636383,False,0.012430973897075148,-2.737020857058825,2003,"# generated using pymatgen data_Ba4Sm2Cu2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.05105200 _cell_length_b 12.05105200 _cell_length_c 3.89166400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Sm2Cu2O9 _chemical_formula_sum 'Ba8 Sm4 Cu4 O18' _cell_volume 565.17801240 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.17198800 0.11327100 0.25910100 1 Ba Ba1 1 0.61327100 0.67198800 0.24089900 1 Ba Ba2 1 0.82801200 0.88672900 0.25910100 1 Ba Ba3 1 0.88672900 0.17198800 0.74089900 1 Ba Ba4 1 0.11327100 0.82801200 0.74089900 1 Ba Ba5 1 0.32801200 0.61327100 0.75910100 1 Ba Ba6 1 0.67198800 0.38672900 0.75910100 1 Ba Ba7 1 0.38672900 0.32801200 0.24089900 1 Sm Sm8 1 0.38953100 0.88953100 0.25000000 1 Sm Sm9 1 0.61046900 0.11046900 0.25000000 1 Sm Sm10 1 0.88953100 0.61046900 0.75000000 1 Sm Sm11 1 0.11046900 0.38953100 0.75000000 1 Cu Cu12 1 0.40319400 0.09680600 0.75000000 1 Cu Cu13 1 0.09680600 0.59680600 0.25000000 1 Cu Cu14 1 0.59680600 0.90319400 0.75000000 1 Cu Cu15 1 0.90319400 0.40319400 0.25000000 1 O O16 1 0.97504600 0.70808200 0.24969800 1 O O17 1 0.29191800 0.97504600 0.75030200 1 O O18 1 0.20808200 0.47504600 0.25030200 1 O O19 1 0.24275200 0.25724800 0.75000000 1 O O20 1 0.79191800 0.52495400 0.25030200 1 O O21 1 0.74275200 0.24275200 0.25000000 1 O O22 1 0.25724800 0.75724800 0.25000000 1 O O23 1 0.70808200 0.02495400 0.75030200 1 O O24 1 0.59093600 0.90906400 0.25000000 1 O O25 1 0.40906400 0.09093600 0.25000000 1 O O26 1 0.00000000 0.00000000 0.50000000 1 O O27 1 0.90906400 0.40906400 0.75000000 1 O O28 1 0.52495400 0.20808200 0.74969800 1 O O29 1 0.09093600 0.59093600 0.75000000 1 O O30 1 0.50000000 0.50000000 0.00000000 1 O O31 1 0.75724800 0.74275200 0.75000000 1 O O32 1 0.47504600 0.79191800 0.74969800 1 O O33 1 0.02495400 0.29191800 0.24969800 1 " 631589,mp-631589,False,0.12812541318182546,-0.8794628045454551,2003,"# generated using pymatgen data_VN2(Cl3O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74004900 _cell_length_b 6.69058000 _cell_length_c 12.08969795 _cell_angle_alpha 59.63771008 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VN2(Cl3O)2 _chemical_formula_sum 'V2 N4 Cl12 O4' _cell_volume 470.40922769 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.50000000 0.00000000 0.50000000 1 N N2 1 0.47177700 0.86932200 0.18979400 1 N N3 1 0.52822300 0.13067800 0.81020600 1 N N4 1 0.97177700 0.13067800 0.31020600 1 N N5 1 0.02822300 0.86932200 0.68979400 1 Cl Cl6 1 0.98270800 0.18797400 0.77397600 1 Cl Cl7 1 0.67552400 0.70189800 0.51504800 1 Cl Cl8 1 0.19757800 0.81684100 0.49983500 1 Cl Cl9 1 0.01729200 0.81202600 0.22602400 1 Cl Cl10 1 0.30242200 0.81684100 0.99983500 1 Cl Cl11 1 0.48270800 0.81202600 0.72602400 1 Cl Cl12 1 0.80242200 0.18315900 0.50016500 1 Cl Cl13 1 0.82447600 0.70189800 0.01504800 1 Cl Cl14 1 0.17552400 0.29810200 0.98495200 1 Cl Cl15 1 0.51729200 0.18797400 0.27397600 1 Cl Cl16 1 0.69757800 0.18315900 0.00016500 1 Cl Cl17 1 0.32447600 0.29810200 0.48495200 1 O O18 1 0.05263600 0.29356600 0.24106400 1 O O19 1 0.94736400 0.70643400 0.75893600 1 O O20 1 0.55263600 0.70643400 0.25893600 1 O O21 1 0.44736400 0.29356600 0.74106400 1 " 1201702,mp-1201702,False,0.038631204285713316,-1.3694935983333338,2003,"# generated using pymatgen data_NdMoI4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.22912900 _cell_length_b 7.07575300 _cell_length_c 7.24442418 _cell_angle_alpha 65.90542418 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMoI4O15 _chemical_formula_sum 'Nd2 Mo2 I8 O30' _cell_volume 665.83272028 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.05945800 0.91791400 0.43099700 1 Nd Nd1 1 0.55945800 0.08208600 0.56900300 1 Mo Mo2 1 0.22803800 0.41513200 0.78351700 1 Mo Mo3 1 0.72803800 0.58486800 0.21648300 1 I I4 1 0.47026100 0.47787500 0.75703700 1 I I5 1 0.97026100 0.52212500 0.24296300 1 I I6 1 0.30946500 0.23774100 0.30173400 1 I I7 1 0.80946500 0.76225900 0.69826600 1 I I8 1 0.18941100 0.85155900 0.95504300 1 I I9 1 0.68941100 0.14844100 0.04495700 1 I I10 1 0.96487600 0.24211400 0.86879700 1 I I11 1 0.46487600 0.75788600 0.13120300 1 O O12 1 0.35059300 0.59611800 0.70962200 1 O O13 1 0.85059300 0.40388200 0.29037800 1 O O14 1 0.53741100 0.71449400 0.64371500 1 O O15 1 0.03741100 0.28550600 0.35628500 1 O O16 1 0.47274900 0.40187100 0.54177300 1 O O17 1 0.97274900 0.59812900 0.45822700 1 O O18 1 0.31596400 0.23417800 0.04376700 1 O O19 1 0.81596400 0.76582200 0.95623300 1 O O20 1 0.41035300 0.07386600 0.40890800 1 O O21 1 0.91035300 0.92613400 0.59109200 1 O O22 1 0.21697600 0.04683000 0.39724200 1 O O23 1 0.71697600 0.95317000 0.60275800 1 O O24 1 0.21525400 0.58197600 0.98893100 1 O O25 1 0.71525400 0.41802400 0.01106900 1 O O26 1 0.12200400 0.77119400 0.18852800 1 O O27 1 0.62200400 0.22880600 0.81147200 1 O O28 1 0.09216000 0.90860700 0.77506300 1 O O29 1 0.59216000 0.09139300 0.22493700 1 O O30 1 0.96443100 0.48220400 0.90837700 1 O O31 1 0.46443100 0.51779600 0.09162300 1 O O32 1 0.84034500 0.24569100 0.79893400 1 O O33 1 0.34034500 0.75430900 0.20106600 1 O O34 1 0.95867000 0.03951800 0.12388700 1 O O35 1 0.45867000 0.96048200 0.87611300 1 O O36 1 0.13255100 0.23132700 0.93481000 1 O O37 1 0.63255100 0.76867300 0.06519000 1 O O38 1 0.15764800 0.61051000 0.60869000 1 O O39 1 0.65764800 0.38949000 0.39131000 1 O O40 1 0.26882100 0.26822300 0.65319200 1 O O41 1 0.76882100 0.73177700 0.34680800 1 " 1694,mp-1694,False,0.0,-0.655266531666666,2003,"# generated using pymatgen data_Yb2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81773000 _cell_length_b 7.46135000 _cell_length_c 8.95410800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Ge _chemical_formula_sum 'Yb8 Ge4' _cell_volume 321.87125846 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.75000000 0.84351600 0.07600300 1 Yb Yb1 1 0.25000000 0.15648400 0.92399700 1 Yb Yb2 1 0.75000000 0.34351600 0.42399700 1 Yb Yb3 1 0.25000000 0.65648400 0.57600300 1 Yb Yb4 1 0.25000000 0.51937300 0.18093700 1 Yb Yb5 1 0.75000000 0.48062700 0.81906300 1 Yb Yb6 1 0.25000000 0.01937300 0.31906300 1 Yb Yb7 1 0.75000000 0.98062700 0.68093700 1 Ge Ge8 1 0.25000000 0.75138800 0.89669700 1 Ge Ge9 1 0.75000000 0.24861200 0.10330300 1 Ge Ge10 1 0.25000000 0.25138800 0.60330300 1 Ge Ge11 1 0.75000000 0.74861200 0.39669700 1 " 680551,mp-680551,False,0.006798373888888598,-0.4148252526388884,2003,"# generated using pymatgen data_NdNi4B _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.78365298 _cell_length_b 13.78365298 _cell_length_c 13.78365298 _cell_angle_alpha 158.91962202 _cell_angle_beta 150.81140492 _cell_angle_gamma 36.28377094 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdNi4B _chemical_formula_sum 'Nd6 Ni24 B6' _cell_volume 458.81323007 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.08069100 0.33069100 0.75000000 1 Nd Nd1 1 0.24043400 0.99043400 0.25000000 1 Nd Nd2 1 0.41447800 0.66447800 0.75000000 1 Nd Nd3 1 0.75956600 0.00956600 0.75000000 1 Nd Nd4 1 0.91930900 0.66930900 0.25000000 1 Nd Nd5 1 0.58552200 0.33552200 0.25000000 1 Ni Ni6 1 0.13425000 0.82925900 0.80228100 1 Ni Ni7 1 0.78805600 0.83278300 0.95527300 1 Ni Ni8 1 0.81348100 0.56348100 0.25000000 1 Ni Ni9 1 0.70650900 0.50000000 0.70650900 1 Ni Ni10 1 0.37751000 0.83278300 0.54472700 1 Ni Ni11 1 0.29349100 0.00000000 0.79349100 1 Ni Ni12 1 0.47302200 0.66803000 0.30228100 1 Ni Ni13 1 0.86288400 0.11288400 0.75000000 1 Ni Ni14 1 0.02737300 0.77737300 0.25000000 1 Ni Ni15 1 0.62249000 0.16721700 0.45527300 1 Ni Ni16 1 0.52697800 0.33197000 0.69771900 1 Ni Ni17 1 0.13711600 0.88711600 0.25000000 1 Ni Ni18 1 0.00000000 0.50000000 0.50000000 1 Ni Ni19 1 0.21194400 0.16721700 0.04472700 1 Ni Ni20 1 0.47302200 0.17074100 0.80499100 1 Ni Ni21 1 0.86575000 0.17074100 0.19771900 1 Ni Ni22 1 0.52697800 0.82925900 0.19500900 1 Ni Ni23 1 0.13425000 0.33197000 0.30499100 1 Ni Ni24 1 0.86575000 0.66803000 0.69500900 1 Ni Ni25 1 0.18651900 0.43651900 0.75000000 1 Ni Ni26 1 0.70650900 0.00000000 0.20650900 1 Ni Ni27 1 0.29349100 0.50000000 0.29349100 1 Ni Ni28 1 0.50000000 0.50000000 0.00000000 1 Ni Ni29 1 0.97262700 0.22262700 0.75000000 1 B B30 1 0.29574900 0.54574900 0.75000000 1 B B31 1 0.35911500 0.10911500 0.25000000 1 B B32 1 0.64088500 0.89088500 0.75000000 1 B B33 1 0.70425100 0.45425100 0.25000000 1 B B34 1 0.47138600 0.22138600 0.25000000 1 B B35 1 0.52861400 0.77861400 0.75000000 1 " 31059,mp-31059,False,0.004233468000000684,-0.39234516799999997,2003,"# generated using pymatgen data_Ba(AlGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27756585 _cell_length_b 7.27756585 _cell_length_c 7.27756585 _cell_angle_alpha 145.92070013 _cell_angle_beta 145.92070013 _cell_angle_gamma 48.96456475 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(AlGe)2 _chemical_formula_sum 'Ba1 Al2 Ge2' _cell_volume 120.48606267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.75000000 0.25000000 0.50000000 1 Al Al2 1 0.25000000 0.75000000 0.50000000 1 Ge Ge3 1 0.63495600 0.63495600 0.00000000 1 Ge Ge4 1 0.36504400 0.36504400 0.00000000 1 " 31058,mp-31058,False,0.0,-1.0847373150000004,2003,"# generated using pymatgen data_Er3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76446900 _cell_length_b 4.76446900 _cell_length_c 4.76446900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er3InN _chemical_formula_sum 'Er3 In1 N1' _cell_volume 108.15423173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.50000000 0.00000000 1 Er Er1 1 0.00000000 0.50000000 0.50000000 1 Er Er2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 31057,mp-31057,False,0.0,-1.0780871689999998,2003,"# generated using pymatgen data_Ho3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.78884900 _cell_length_b 4.78884900 _cell_length_c 4.78884900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3InN _chemical_formula_sum 'Ho3 In1 N1' _cell_volume 109.82303206 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.50000000 0.50000000 0.00000000 1 Ho Ho1 1 0.00000000 0.50000000 0.50000000 1 Ho Ho2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 4614,mp-4614,False,0.0,-0.3711520406666665,2003,"# generated using pymatgen data_Tb(SiAg)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14636492 _cell_length_b 6.14636492 _cell_length_c 6.14636492 _cell_angle_alpha 140.35398305 _cell_angle_beta 140.35398305 _cell_angle_gamma 57.31621833 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(SiAg)2 _chemical_formula_sum 'Tb1 Si2 Ag2' _cell_volume 93.72523395 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Si Si1 1 0.60639600 0.60639600 0.00000000 1 Si Si2 1 0.39360400 0.39360400 0.00000000 1 Ag Ag3 1 0.75000000 0.25000000 0.50000000 1 Ag Ag4 1 0.25000000 0.75000000 0.50000000 1 " 31056,mp-31056,False,0.0,-1.0689109450000003,2003,"# generated using pymatgen data_Dy3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81889700 _cell_length_b 4.81889700 _cell_length_c 4.81889700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy3InN _chemical_formula_sum 'Dy3 In1 N1' _cell_volume 111.90330958 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.50000000 0.00000000 1 Dy Dy1 1 0.00000000 0.50000000 0.50000000 1 Dy Dy2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 31055,mp-31055,False,0.0,-1.191878701999999,2003,"# generated using pymatgen data_Sc3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47460500 _cell_length_b 4.47460500 _cell_length_c 4.47460500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc3InN _chemical_formula_sum 'Sc3 In1 N1' _cell_volume 89.59094360 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.00000000 1 Sc Sc1 1 0.50000000 0.00000000 0.50000000 1 Sc Sc2 1 0.00000000 0.50000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 31054,mp-31054,False,0.0,-1.5132162077272733,2003,"# generated using pymatgen data_La3(VN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.39271548 _cell_length_b 10.39271548 _cell_length_c 10.39271548 _cell_angle_alpha 158.30989815 _cell_angle_beta 158.30989815 _cell_angle_gamma 30.86338986 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3(VN3)2 _chemical_formula_sum 'La3 V2 N6' _cell_volume 153.22372320 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.82231200 0.82231200 0.00000000 1 La La2 1 0.17768800 0.17768800 0.00000000 1 V V3 1 0.39668400 0.39668400 0.00000000 1 V V4 1 0.60331600 0.60331600 0.00000000 1 N N5 1 0.08694000 0.58694000 0.50000000 1 N N6 1 0.58694000 0.08694000 0.50000000 1 N N7 1 0.91306000 0.41306000 0.50000000 1 N N8 1 0.41306000 0.91306000 0.50000000 1 N N9 1 0.69370300 0.69370300 0.00000000 1 N N10 1 0.30629700 0.30629700 0.00000000 1 " 31052,mp-31052,False,0.0,-0.9237215960416663,2003,"# generated using pymatgen data_LaBPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57290585 _cell_length_b 5.57290585 _cell_length_c 8.01308000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999826 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaBPt2 _chemical_formula_sum 'La3 B3 Pt6' _cell_volume 215.52295382 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.33333300 1 La La1 1 0.00000000 0.50000000 0.66666700 1 La La2 1 0.50000000 0.00000000 0.00000000 1 B B3 1 0.00000000 0.50000000 0.16666700 1 B B4 1 0.50000000 0.50000000 0.83333300 1 B B5 1 0.50000000 0.00000000 0.50000000 1 Pt Pt6 1 0.30841100 0.15420600 0.66666700 1 Pt Pt7 1 0.15420600 0.84579400 0.33333300 1 Pt Pt8 1 0.84579400 0.69158900 0.00000000 1 Pt Pt9 1 0.84579400 0.15420600 0.33333300 1 Pt Pt10 1 0.15420600 0.30841100 0.00000000 1 Pt Pt11 1 0.69158900 0.84579400 0.66666700 1 " 31060,mp-31060,False,0.0,-0.9710716761647727,2003,"# generated using pymatgen data_Rb4(BS)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.18160300 _cell_length_b 10.34109820 _cell_length_c 10.80749350 _cell_angle_alpha 92.16177408 _cell_angle_beta 104.39460687 _cell_angle_gamma 109.63677674 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4(BS)9 _chemical_formula_sum 'Rb8 B18 S18' _cell_volume 1028.87387139 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.81839400 0.38044300 0.75213200 1 Rb Rb1 1 0.18160600 0.61955700 0.24786800 1 Rb Rb2 1 0.75169000 0.62264800 0.47083100 1 Rb Rb3 1 0.24831000 0.37735200 0.52916900 1 Rb Rb4 1 0.61418400 0.37372800 0.12904100 1 Rb Rb5 1 0.38581600 0.62627200 0.87095900 1 Rb Rb6 1 0.64696000 0.00726500 0.37483800 1 Rb Rb7 1 0.35304000 0.99273500 0.62516200 1 B B8 1 0.92617700 0.25863200 0.25396700 1 B B9 1 0.07382300 0.74136800 0.74603300 1 B B10 1 0.32990500 0.23594700 0.85606500 1 B B11 1 0.67009500 0.76405300 0.14393500 1 B B12 1 0.36323400 0.18038600 0.31199300 1 B B13 1 0.63676600 0.81961400 0.68800700 1 B B14 1 0.99085000 0.04107600 0.14851800 1 B B15 1 0.00915000 0.95892400 0.85148200 1 B B16 1 0.06199500 0.13515600 0.91773600 1 B B17 1 0.93800500 0.86484400 0.08226400 1 B B18 1 0.16747200 0.03358100 0.98126700 1 B B19 1 0.83252800 0.96641900 0.01873300 1 B B20 1 0.12641800 0.97622000 0.12589800 1 B B21 1 0.87358200 0.02378000 0.87410200 1 B B22 1 0.13232400 0.14334300 0.08805000 1 B B23 1 0.86767600 0.85665700 0.91195000 1 B B24 1 0.95146800 0.14026800 0.02297000 1 B B25 1 0.04853200 0.85973200 0.97703000 1 S S26 1 0.02536700 0.89226100 0.69578000 1 S S27 1 0.97463300 0.10773900 0.30422000 1 S S28 1 0.48583300 0.74226800 0.55115300 1 S S29 1 0.51416700 0.25773200 0.44884700 1 S S30 1 0.52687300 0.66010100 0.20273300 1 S S31 1 0.47312700 0.33989900 0.79726700 1 S S32 1 0.09672100 0.62839400 0.63361300 1 S S33 1 0.90327900 0.37160600 0.36638700 1 S S34 1 0.15941900 0.27278400 0.83181600 1 S S35 1 0.84058100 0.72721600 0.16818400 1 S S36 1 0.34607700 0.09030600 0.94460400 1 S S37 1 0.65392300 0.90969400 0.05539600 1 S S38 1 0.27708700 0.98838100 0.27159600 1 S S39 1 0.72291300 0.01161900 0.72840400 1 S S40 1 0.28531900 0.28538800 0.20237100 1 S S41 1 0.71468100 0.71461200 0.79762900 1 S S42 1 0.90790500 0.28873500 0.08231300 1 S S43 1 0.09209500 0.71126500 0.91768700 1 " 866635,mp-866635,False,0.01229389166666639,-0.6170443620833334,2003,"# generated using pymatgen data_CuH3NCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23650481 _cell_length_b 7.23650481 _cell_length_c 7.23650481 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH3NCl _chemical_formula_sum 'Cu4 H12 N4 Cl4' _cell_volume 291.71897207 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.76255800 0.76255800 0.76255800 1 Cu Cu1 1 0.00000000 0.73744200 0.50000000 1 Cu Cu2 1 0.50000000 0.00000000 0.73744200 1 Cu Cu3 1 0.73744200 0.50000000 0.00000000 1 H H4 1 0.03576500 0.17211000 0.02806300 1 H H5 1 0.46423500 0.49229800 0.13634600 1 H H6 1 0.32789000 0.36365400 0.85595200 1 H H7 1 0.36365400 0.85595200 0.32789000 1 H H8 1 0.64404800 0.00770200 0.47193700 1 H H9 1 0.47193700 0.64404800 0.00770200 1 H H10 1 0.49229800 0.13634600 0.46423500 1 H H11 1 0.00770200 0.47193700 0.64404800 1 H H12 1 0.02806300 0.03576500 0.17211000 1 H H13 1 0.85595200 0.32789000 0.36365400 1 H H14 1 0.13634600 0.46423500 0.49229800 1 H H15 1 0.17211000 0.02806300 0.03576500 1 N N16 1 0.00000000 0.47373300 0.50000000 1 N N17 1 0.02626700 0.02626700 0.02626700 1 N N18 1 0.47373300 0.50000000 0.00000000 1 N N19 1 0.50000000 0.00000000 0.47373300 1 Cl Cl20 1 0.46969600 0.46969600 0.46969600 1 Cl Cl21 1 0.03030400 0.50000000 0.00000000 1 Cl Cl22 1 0.00000000 0.03030400 0.50000000 1 Cl Cl23 1 0.50000000 0.00000000 0.03030400 1 " 680482,mp-680482,False,0.008523055249996858,-0.9964252249583332,2003,"# generated using pymatgen data_AgMo6Br13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.57234800 _cell_length_b 9.70543616 _cell_length_c 14.76783678 _cell_angle_alpha 96.59708205 _cell_angle_beta 102.63210115 _cell_angle_gamma 113.22474920 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgMo6Br13 _chemical_formula_sum 'Ag2 Mo12 Br26' _cell_volume 1198.94624651 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.04544300 0.27587200 0.77220500 1 Ag Ag1 1 0.95455700 0.72412800 0.22779500 1 Mo Mo2 1 0.46168800 0.32095300 0.41539300 1 Mo Mo3 1 0.63132400 0.45667400 0.59526700 1 Mo Mo4 1 0.54901400 0.98549600 0.88389000 1 Mo Mo5 1 0.69151600 0.99777000 0.06239900 1 Mo Mo6 1 0.53831200 0.67904700 0.58460700 1 Mo Mo7 1 0.45098600 0.01450400 0.11611000 1 Mo Mo8 1 0.60143200 0.21551000 0.02433100 1 Mo Mo9 1 0.30848400 0.00223000 0.93760100 1 Mo Mo10 1 0.36867600 0.54332600 0.40473300 1 Mo Mo11 1 0.32384400 0.38836200 0.54035200 1 Mo Mo12 1 0.67615600 0.61163800 0.45964800 1 Mo Mo13 1 0.39856800 0.78449000 0.97566900 1 Br Br14 1 0.41614100 0.16806800 0.55028100 1 Br Br15 1 0.51004600 0.47781500 0.28348300 1 Br Br16 1 0.15904100 0.25413000 0.36404000 1 Br Br17 1 0.25782600 0.77448600 0.80028500 1 Br Br18 1 0.64433800 0.77799400 0.92558400 1 Br Br19 1 0.23418000 0.61129900 0.52847100 1 Br Br20 1 0.92679900 0.77198400 0.40486600 1 Br Br21 1 0.74436600 0.51907700 0.06316800 1 Br Br22 1 0.58385900 0.83193200 0.44971900 1 Br Br23 1 0.16227600 0.79882400 0.02977600 1 Br Br24 1 0.39528600 0.05485100 0.29075700 1 Br Br25 1 0.81866100 0.40756900 0.73278600 1 Br Br26 1 0.04602500 0.01661700 0.85086500 1 Br Br27 1 0.25563400 0.48092300 0.93683200 1 Br Br28 1 0.48995400 0.52218500 0.71651700 1 Br Br29 1 0.18133900 0.59243100 0.26721400 1 Br Br30 1 0.95397500 0.98338300 0.14913500 1 Br Br31 1 0.53841300 0.79804200 0.15205900 1 Br Br32 1 0.46158700 0.20195800 0.84794100 1 Br Br33 1 0.07320100 0.22801600 0.59513400 1 Br Br34 1 0.60471400 0.94514900 0.70924300 1 Br Br35 1 0.35566200 0.22200600 0.07441600 1 Br Br36 1 0.76582000 0.38870100 0.47152900 1 Br Br37 1 0.74217400 0.22551400 0.19971500 1 Br Br38 1 0.84095900 0.74587000 0.63596000 1 Br Br39 1 0.83772400 0.20117600 0.97022400 1 " 30957,mp-30957,False,0.0,-2.9858719273076932,2003,"# generated using pymatgen data_Pr(PO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14768985 _cell_length_b 7.14768985 _cell_length_c 7.43230600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.30706416 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr(PO3)3 _chemical_formula_sum 'Pr2 P6 O18' _cell_volume 366.24222601 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.62661400 0.62661400 0.50000000 1 Pr Pr1 1 0.37338600 0.37338600 0.00000000 1 P P2 1 0.16699700 0.81618800 0.45303900 1 P P3 1 0.83300300 0.18381200 0.95303900 1 P P4 1 0.81618800 0.16699700 0.54696100 1 P P5 1 0.18381200 0.83300300 0.04696100 1 P P6 1 0.24875100 0.24875100 0.50000000 1 P P7 1 0.75124900 0.75124900 0.00000000 1 O O8 1 0.24811000 0.03038500 0.54093500 1 O O9 1 0.75189000 0.96961500 0.04093500 1 O O10 1 0.03038500 0.24811000 0.45906500 1 O O11 1 0.96961500 0.75189000 0.95906500 1 O O12 1 0.32796400 0.36454600 0.66713900 1 O O13 1 0.67203600 0.63545400 0.16713900 1 O O14 1 0.36454600 0.32796400 0.33286100 1 O O15 1 0.63545400 0.67203600 0.83286100 1 O O16 1 0.28129600 0.67297800 0.03722300 1 O O17 1 0.71870400 0.32702200 0.53722300 1 O O18 1 0.67297800 0.28129600 0.96277700 1 O O19 1 0.32702200 0.71870400 0.46277700 1 O O20 1 0.27950100 0.02495400 0.96439000 1 O O21 1 0.72049900 0.97504600 0.46439000 1 O O22 1 0.02495400 0.27950100 0.03561000 1 O O23 1 0.97504600 0.72049900 0.53561000 1 O O24 1 0.12672100 0.87327900 0.25000000 1 O O25 1 0.87327900 0.12672100 0.75000000 1 " 17518,mp-17518,False,0.0,-1.3205044613888883,2003,"# generated using pymatgen data_Sr2TaN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43657143 _cell_length_b 6.43657143 _cell_length_c 12.67590997 _cell_angle_alpha 89.00683459 _cell_angle_beta 89.00683459 _cell_angle_gamma 123.68223764 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TaN3 _chemical_formula_sum 'Sr8 Ta4 N12' _cell_volume 436.70115083 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.94788900 0.54645800 0.13935200 1 Sr Sr1 1 0.15518500 0.38714800 0.42315400 1 Sr Sr2 1 0.38714800 0.15518500 0.92315400 1 Sr Sr3 1 0.84481500 0.61285200 0.57684600 1 Sr Sr4 1 0.05211100 0.45354200 0.86064800 1 Sr Sr5 1 0.54645800 0.94788900 0.63935200 1 Sr Sr6 1 0.45354200 0.05211100 0.36064800 1 Sr Sr7 1 0.61285200 0.84481500 0.07684600 1 Ta Ta8 1 0.76757500 0.76331200 0.33629700 1 Ta Ta9 1 0.23668800 0.23242500 0.16370300 1 Ta Ta10 1 0.23242500 0.23668800 0.66370300 1 Ta Ta11 1 0.76331200 0.76757500 0.83629700 1 N N12 1 0.49837500 0.50162500 0.75000000 1 N N13 1 0.50162500 0.49837500 0.25000000 1 N N14 1 0.08142800 0.91857200 0.75000000 1 N N15 1 0.91857200 0.08142800 0.25000000 1 N N16 1 0.00668200 0.33217600 0.62398400 1 N N17 1 0.66782400 0.99331800 0.87601600 1 N N18 1 0.99331800 0.66782400 0.37601600 1 N N19 1 0.33217600 0.00668200 0.12398400 1 N N20 1 0.80369400 0.61585100 0.95854200 1 N N21 1 0.61585100 0.80369400 0.45854200 1 N N22 1 0.19630600 0.38414900 0.04145800 1 N N23 1 0.38414900 0.19630600 0.54145800 1 " 1189328,mp-1189328,False,0.022365216111110975,-0.3734898105555552,2003,"# generated using pymatgen data_TiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39045900 _cell_length_b 7.24928679 _cell_length_c 7.25190304 _cell_angle_alpha 119.95809840 _cell_angle_beta 90.11799842 _cell_angle_gamma 90.04025326 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi _chemical_formula_sum 'Ti9 Ni9' _cell_volume 245.51898372 _cell_formula_units_Z 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.97374100 0.99928500 0.99925300 1 Ti Ti1 1 0.06881000 0.66618800 0.33296800 1 Ti Ti2 1 0.96735000 0.33310400 0.66584700 1 Ti Ti3 1 0.36024400 0.66883800 0.01408400 1 Ti Ti4 1 0.36101400 0.34733600 0.33478400 1 Ti Ti5 1 0.36294900 0.98582800 0.65399100 1 Ti Ti6 1 0.66074300 0.32710800 0.99200500 1 Ti Ti7 1 0.66046700 0.66507800 0.67265900 1 Ti Ti8 1 0.66030600 0.00769900 0.33490900 1 Ni Ni9 1 0.43786900 0.00248100 0.00208500 1 Ni Ni10 1 0.61422300 0.66589100 0.33217000 1 Ni Ni11 1 0.42681000 0.33390800 0.66913800 1 Ni Ni12 1 0.88144400 0.66851100 0.02262800 1 Ni Ni13 1 0.88115900 0.35212900 0.32806600 1 Ni Ni14 1 0.88324900 0.97653200 0.64543700 1 Ni Ni15 1 0.15411900 0.30685900 0.97268800 1 Ni Ni16 1 0.15435500 0.66609700 0.69330700 1 Ni Ni17 1 0.15414800 0.02712700 0.33398000 1 " 30947,mp-30947,False,0.01179657000000045,-1.693850214236453,2003,"# generated using pymatgen data_Na3FeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.76013600 _cell_length_b 5.81545200 _cell_length_c 5.87363761 _cell_angle_alpha 65.05208824 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3FeO3 _chemical_formula_sum 'Na12 Fe4 O12' _cell_volume 395.18961964 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.22255600 0.85682100 0.69586000 1 Na Na1 1 0.72255600 0.64317900 0.80414000 1 Na Na2 1 0.77744400 0.14317900 0.30414000 1 Na Na3 1 0.27744400 0.35682100 0.19586000 1 Na Na4 1 0.98474700 0.74238200 0.71926300 1 Na Na5 1 0.48474700 0.75761800 0.78073700 1 Na Na6 1 0.40350500 0.28903700 0.64381200 1 Na Na7 1 0.90350500 0.21096300 0.85618800 1 Na Na8 1 0.59649500 0.71096300 0.35618800 1 Na Na9 1 0.09649500 0.78903700 0.14381200 1 Na Na10 1 0.01525300 0.25761800 0.28073700 1 Na Na11 1 0.51525300 0.24238200 0.21926300 1 Fe Fe12 1 0.16391600 0.32336900 0.75811000 1 Fe Fe13 1 0.66391600 0.17663100 0.74189000 1 Fe Fe14 1 0.83608400 0.67663100 0.24189000 1 Fe Fe15 1 0.33608400 0.82336900 0.25811000 1 O O16 1 0.22821400 0.57510200 0.45234000 1 O O17 1 0.72821400 0.92489800 0.04766000 1 O O18 1 0.77178600 0.42489800 0.54766000 1 O O19 1 0.27178600 0.07510200 0.95234000 1 O O20 1 0.87335500 0.50431600 0.04796100 1 O O21 1 0.37335500 0.99568400 0.45203900 1 O O22 1 0.06238200 0.12214300 0.69872600 1 O O23 1 0.56238200 0.37785700 0.80127400 1 O O24 1 0.93761800 0.87785700 0.30127400 1 O O25 1 0.43761800 0.62214300 0.19872600 1 O O26 1 0.12664500 0.49568400 0.95203900 1 O O27 1 0.62664500 0.00431600 0.54796100 1 " 680477,mp-680477,False,0.16891694694444048,-1.4148052947222227,2003,"# generated using pymatgen data_Al2RhC4Cl7O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.82398100 _cell_length_b 9.88263761 _cell_length_c 10.35704163 _cell_angle_alpha 76.48075929 _cell_angle_beta 76.07330937 _cell_angle_gamma 66.15696771 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2RhC4Cl7O4 _chemical_formula_sum 'Al4 Rh2 C8 Cl14 O8' _cell_volume 882.06901289 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.83054600 0.19646600 0.82316400 1 Al Al1 1 0.29956600 0.43315900 0.41882200 1 Al Al2 1 0.70043400 0.56684100 0.58117800 1 Al Al3 1 0.16945400 0.80353400 0.17683600 1 Rh Rh4 1 0.50000000 0.00000000 0.50000000 1 Rh Rh5 1 0.00000000 0.50000000 0.00000000 1 C C6 1 0.21004700 0.35826100 0.97794300 1 C C7 1 0.93875500 0.35445400 0.14208600 1 C C8 1 0.53422400 0.02225600 0.30208900 1 C C9 1 0.69966100 0.00721000 0.48780800 1 C C10 1 0.06124500 0.64554600 0.85791400 1 C C11 1 0.78995300 0.64173900 0.02205700 1 C C12 1 0.30033900 0.99279000 0.51219200 1 C C13 1 0.46577600 0.97774400 0.69791100 1 Cl Cl14 1 0.73723600 0.63422500 0.36836600 1 Cl Cl15 1 0.18001300 0.68489800 0.39593400 1 Cl Cl16 1 0.06262300 0.12141400 0.84058400 1 Cl Cl17 1 0.93737700 0.87858600 0.15941600 1 Cl Cl18 1 0.31478400 0.64673400 0.04708200 1 Cl Cl19 1 0.18834300 0.34817200 0.32129400 1 Cl Cl20 1 0.53226900 0.38074000 0.33663100 1 Cl Cl21 1 0.81165700 0.65182800 0.67870600 1 Cl Cl22 1 0.24481600 0.97845800 0.17476900 1 Cl Cl23 1 0.81998700 0.31510200 0.60406600 1 Cl Cl24 1 0.68521600 0.35326600 0.95291800 1 Cl Cl25 1 0.75518400 0.02154200 0.82523100 1 Cl Cl26 1 0.46773100 0.61926000 0.66336900 1 Cl Cl27 1 0.26276400 0.36577500 0.63163400 1 O O28 1 0.18449400 0.98684700 0.52155600 1 O O29 1 0.09588500 0.72937700 0.77428200 1 O O30 1 0.55458400 0.03836300 0.18723700 1 O O31 1 0.33292900 0.27732900 0.96485200 1 O O32 1 0.81550600 0.01315300 0.47844400 1 O O33 1 0.66707100 0.72267100 0.03514800 1 O O34 1 0.44541600 0.96163700 0.81276300 1 O O35 1 0.90411500 0.27062300 0.22571800 1 " 12029,mp-12029,False,0.0,-0.5642857712499998,2003,"# generated using pymatgen data_Li2CuP _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02714486 _cell_length_b 4.02714486 _cell_length_c 7.71611000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001410 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CuP _chemical_formula_sum 'Li4 Cu2 P2' _cell_volume 108.37359587 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66666700 0.33333300 0.91574000 1 Li Li1 1 0.33333300 0.66666700 0.41574000 1 Li Li2 1 0.66666700 0.33333300 0.58426000 1 Li Li3 1 0.33333300 0.66666700 0.08426000 1 Cu Cu4 1 0.00000000 0.00000000 0.75000000 1 Cu Cu5 1 0.00000000 0.00000000 0.25000000 1 P P6 1 0.66666700 0.33333300 0.25000000 1 P P7 1 0.33333300 0.66666700 0.75000000 1 " 30944,mp-30944,False,0.0,-0.9795827747727269,2003,"# generated using pymatgen data_Ce4Ga5Br2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.47938861 _cell_length_b 11.47938861 _cell_length_c 4.23408000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.79802005 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4Ga5Br2 _chemical_formula_sum 'Ce8 Ga10 Br4' _cell_volume 556.72626590 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.67520400 0.04098400 0.50000000 1 Ce Ce1 1 0.32479600 0.95901600 0.50000000 1 Ce Ce2 1 0.04098400 0.67520400 0.50000000 1 Ce Ce3 1 0.95901600 0.32479600 0.50000000 1 Ce Ce4 1 0.73018300 0.73018300 0.00000000 1 Ce Ce5 1 0.26981700 0.26981700 0.00000000 1 Ce Ce6 1 0.36861900 0.63138100 0.00000000 1 Ce Ce7 1 0.63138100 0.36861900 0.00000000 1 Ga Ga8 1 0.57912800 0.57912800 0.50000000 1 Ga Ga9 1 0.42087200 0.42087200 0.50000000 1 Ga Ga10 1 0.53631100 0.89919800 0.00000000 1 Ga Ga11 1 0.46368900 0.10080200 0.00000000 1 Ga Ga12 1 0.89919800 0.53631100 0.00000000 1 Ga Ga13 1 0.10080200 0.46368900 0.00000000 1 Ga Ga14 1 0.51323600 0.78228200 0.50000000 1 Ga Ga15 1 0.48676400 0.21771800 0.50000000 1 Ga Ga16 1 0.21771800 0.48676400 0.50000000 1 Ga Ga17 1 0.78228200 0.51323600 0.50000000 1 Br Br18 1 0.12468600 0.12468600 0.50000000 1 Br Br19 1 0.87531400 0.87531400 0.50000000 1 Br Br20 1 0.82348000 0.17652000 0.00000000 1 Br Br21 1 0.17652000 0.82348000 0.00000000 1 " 30938,mp-30938,False,0.0,-0.5056590609722219,2003,"# generated using pymatgen data_PAuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40575600 _cell_length_b 7.42168915 _cell_length_c 8.65910862 _cell_angle_alpha 83.08216217 _cell_angle_beta 84.04944032 _cell_angle_gamma 78.42375099 _symmetry_Int_Tables_number 1 _chemical_formula_structural PAuS4 _chemical_formula_sum 'P2 Au2 S8' _cell_volume 399.01741117 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.73454700 0.24951400 0.24540000 1 P P1 1 0.26545300 0.75048600 0.75460000 1 Au Au2 1 0.50000000 0.50000000 0.50000000 1 Au Au3 1 0.00000000 0.00000000 0.00000000 1 S S4 1 0.26303000 0.72404600 0.99380600 1 S S5 1 0.73697000 0.27595400 0.00619400 1 S S6 1 0.43796200 0.25856500 0.36321700 1 S S7 1 0.56203800 0.74143500 0.63678300 1 S S8 1 0.05846100 0.00074300 0.72428300 1 S S9 1 0.94153900 0.99925700 0.27571700 1 S S10 1 0.17599300 0.53572300 0.66411500 1 S S11 1 0.82400700 0.46427700 0.33588500 1 " 30960,mp-30960,False,0.03753567749999931,-2.745154994411765,2003,"# generated using pymatgen data_Dy2(WO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92719506 _cell_length_b 6.92719506 _cell_length_c 11.40896666 _cell_angle_alpha 79.23485305 _cell_angle_beta 79.23485305 _cell_angle_gamma 111.87547026 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2(WO4)3 _chemical_formula_sum 'Dy4 W6 O24' _cell_volume 478.96737232 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.95824100 0.71176900 0.59280000 1 Dy Dy1 1 0.28823100 0.04175900 0.90720000 1 Dy Dy2 1 0.04175900 0.28823100 0.40720000 1 Dy Dy3 1 0.71176900 0.95824100 0.09280000 1 W W4 1 0.86824100 0.13175900 0.75000000 1 W W5 1 0.13175900 0.86824100 0.25000000 1 W W6 1 0.75315500 0.54014700 0.94991700 1 W W7 1 0.45985300 0.24684500 0.55008300 1 W W8 1 0.24684500 0.45985300 0.05008300 1 W W9 1 0.54014700 0.75315500 0.44991700 1 O O10 1 0.39359200 0.47070800 0.42630700 1 O O11 1 0.52929200 0.60640800 0.07369300 1 O O12 1 0.60640800 0.52929200 0.57369300 1 O O13 1 0.47070800 0.39359200 0.92630700 1 O O14 1 0.76985800 0.33295700 0.06124300 1 O O15 1 0.66704300 0.23014200 0.43875700 1 O O16 1 0.23014200 0.66704300 0.93875700 1 O O17 1 0.33295700 0.76985800 0.56124300 1 O O18 1 0.54159400 0.90004700 0.29810700 1 O O19 1 0.09995300 0.45840600 0.20189300 1 O O20 1 0.92265400 0.33945600 0.60515700 1 O O21 1 0.66054400 0.07734600 0.89484300 1 O O22 1 0.07734600 0.66054400 0.39484300 1 O O23 1 0.33945600 0.92265400 0.10515700 1 O O24 1 0.79130300 0.87076000 0.72037700 1 O O25 1 0.12924000 0.20869700 0.77962300 1 O O26 1 0.20869700 0.12924000 0.27962300 1 O O27 1 0.45840600 0.09995300 0.70189300 1 O O28 1 0.18105300 0.07976600 0.54001500 1 O O29 1 0.92023400 0.81894700 0.95998500 1 O O30 1 0.81894700 0.92023400 0.45998500 1 O O31 1 0.07976600 0.18105300 0.04001500 1 O O32 1 0.90004700 0.54159400 0.79810700 1 O O33 1 0.87076000 0.79130300 0.22037700 1 " 30937,mp-30937,False,0.04271014149999974,-0.46343092225000004,2003,"# generated using pymatgen data_HgClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49992300 _cell_length_b 8.74189300 _cell_length_c 15.49749485 _cell_angle_alpha 62.49410105 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgClO3 _chemical_formula_sum 'Hg8 Cl8 O24' _cell_volume 781.05360978 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.69597000 0.82397200 0.18937100 1 Hg Hg1 1 0.19597000 0.17602800 0.31062900 1 Hg Hg2 1 0.30403000 0.17602800 0.81062900 1 Hg Hg3 1 0.80403000 0.82397200 0.68937100 1 Hg Hg4 1 0.32446400 0.79566800 0.13877700 1 Hg Hg5 1 0.82446400 0.20433200 0.36122300 1 Hg Hg6 1 0.67553600 0.20433200 0.86122300 1 Hg Hg7 1 0.17553600 0.79566800 0.63877700 1 Cl Cl8 1 0.48233800 0.64957800 0.86273300 1 Cl Cl9 1 0.98233800 0.35042200 0.63726700 1 Cl Cl10 1 0.51766200 0.35042200 0.13726700 1 Cl Cl11 1 0.01766200 0.64957800 0.36273300 1 Cl Cl12 1 0.98344600 0.74394800 0.99694300 1 Cl Cl13 1 0.48344600 0.25605200 0.50305700 1 Cl Cl14 1 0.01655400 0.25605200 0.00305700 1 Cl Cl15 1 0.51655400 0.74394800 0.49694300 1 O O16 1 0.82445500 0.55029400 0.37291800 1 O O17 1 0.32445500 0.44970600 0.12708200 1 O O18 1 0.17554500 0.44970600 0.62708200 1 O O19 1 0.67554500 0.55029400 0.87291800 1 O O20 1 0.19174200 0.56777700 0.33793400 1 O O21 1 0.69174200 0.43222300 0.16206600 1 O O22 1 0.80825800 0.43222300 0.66206600 1 O O23 1 0.30825800 0.56777700 0.83793400 1 O O24 1 0.98171700 0.82954800 0.26967600 1 O O25 1 0.48171700 0.17045200 0.23032400 1 O O26 1 0.01828300 0.17045200 0.73032400 1 O O27 1 0.51828300 0.82954800 0.76967600 1 O O28 1 0.66396800 0.16697300 0.56436800 1 O O29 1 0.16396800 0.83302700 0.93563200 1 O O30 1 0.33603200 0.83302700 0.43563200 1 O O31 1 0.83603200 0.16697300 0.06436800 1 O O32 1 0.29059600 0.16272200 0.54558900 1 O O33 1 0.79059600 0.83727800 0.95441100 1 O O34 1 0.70940400 0.83727800 0.45441100 1 O O35 1 0.20940400 0.16272200 0.04558900 1 O O36 1 0.48950600 0.76329700 0.59489100 1 O O37 1 0.98950600 0.23670300 0.90510900 1 O O38 1 0.51049400 0.23670300 0.40510900 1 O O39 1 0.01049400 0.76329700 0.09489100 1 " 31062,mp-31062,False,0.001133249711525508,-3.014322643012821,2003,"# generated using pymatgen data_Y(PO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.80218200 _cell_length_b 7.09810300 _cell_length_c 11.14837098 _cell_angle_alpha 87.92317685 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y(PO3)3 _chemical_formula_sum 'Y4 P12 O36' _cell_volume 775.15955430 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.75000000 0.32549700 0.46273300 1 Y Y1 1 0.25000000 0.67450300 0.53726700 1 Y Y2 1 0.25000000 0.81066400 0.01948100 1 Y Y3 1 0.75000000 0.18933600 0.98051900 1 P P4 1 0.75000000 0.67940700 0.89611100 1 P P5 1 0.25000000 0.32059300 0.10388900 1 P P6 1 0.25000000 0.18572500 0.62606200 1 P P7 1 0.75000000 0.81427500 0.37393800 1 P P8 1 0.46629700 0.82736400 0.28417500 1 P P9 1 0.96629700 0.17263600 0.71582500 1 P P10 1 0.53370300 0.17263600 0.71582500 1 P P11 1 0.03370300 0.82736400 0.28417500 1 P P12 1 0.51044700 0.23267300 0.23191400 1 P P13 1 0.01044700 0.76732700 0.76808600 1 P P14 1 0.48955300 0.76732700 0.76808600 1 P P15 1 0.98955300 0.23267300 0.23191400 1 O O16 1 0.37476200 0.34647500 0.19651500 1 O O17 1 0.87476200 0.65352500 0.80348500 1 O O18 1 0.62523800 0.65352500 0.80348500 1 O O19 1 0.12523800 0.34647500 0.19651500 1 O O20 1 0.62805700 0.79588800 0.27775800 1 O O21 1 0.12805700 0.20411200 0.72224200 1 O O22 1 0.37194300 0.20411200 0.72224200 1 O O23 1 0.87194300 0.79588800 0.27775800 1 O O24 1 0.25000000 0.12632900 0.05518600 1 O O25 1 0.75000000 0.87367100 0.94481400 1 O O26 1 0.75000000 0.00732500 0.42441400 1 O O27 1 0.25000000 0.99267500 0.57558600 1 O O28 1 0.25000000 0.48888500 0.01874500 1 O O29 1 0.75000000 0.51111500 0.98125500 1 O O30 1 0.75000000 0.64574200 0.45953700 1 O O31 1 0.25000000 0.35425800 0.54046300 1 O O32 1 0.08921100 0.78099400 0.16375800 1 O O33 1 0.58921100 0.21900600 0.83624200 1 O O34 1 0.91078900 0.21900600 0.83624200 1 O O35 1 0.41078900 0.78099400 0.16375800 1 O O36 1 0.91487000 0.17388100 0.12162300 1 O O37 1 0.41487000 0.82611900 0.87837700 1 O O38 1 0.08513000 0.82611900 0.87837700 1 O O39 1 0.58513000 0.17388100 0.12162300 1 O O40 1 0.09190700 0.73050800 0.39434300 1 O O41 1 0.59190700 0.26949200 0.60565700 1 O O42 1 0.90809300 0.26949200 0.60565700 1 O O43 1 0.40809300 0.73050800 0.39434300 1 O O44 1 0.05004200 0.05026900 0.30448600 1 O O45 1 0.55004200 0.94973100 0.69551400 1 O O46 1 0.94995800 0.94973100 0.69551400 1 O O47 1 0.44995800 0.05026900 0.30448600 1 O O48 1 0.91455400 0.34823200 0.32032100 1 O O49 1 0.41455400 0.65176800 0.67967900 1 O O50 1 0.08544600 0.65176800 0.67967900 1 O O51 1 0.58544600 0.34823200 0.32032100 1 " 31064,mp-31064,False,0.0,-0.39301485264705854,2003,"# generated using pymatgen data_B6H10N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.77524717 _cell_length_b 7.77524717 _cell_length_c 7.77524717 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural B6H10N _chemical_formula_sum 'B12 H20 N2' _cell_volume 332.37443638 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.05049000 0.94951000 0.21173800 1 B B1 1 0.21173800 0.78826200 0.05049000 1 B B2 1 0.94951000 0.05049000 0.78826200 1 B B3 1 0.78826200 0.94951000 0.05049000 1 B B4 1 0.78826200 0.05049000 0.21173800 1 B B5 1 0.94951000 0.78826200 0.21173800 1 B B6 1 0.21173800 0.94951000 0.78826200 1 B B7 1 0.05049000 0.78826200 0.94951000 1 B B8 1 0.21173800 0.05049000 0.94951000 1 B B9 1 0.05049000 0.21173800 0.78826200 1 B B10 1 0.94951000 0.21173800 0.05049000 1 B B11 1 0.78826200 0.21173800 0.94951000 1 H H12 1 0.19571300 0.19571300 0.41286000 1 H H13 1 0.19571300 0.19571300 0.19571300 1 H H14 1 0.41286000 0.19571300 0.19571300 1 H H15 1 0.19571300 0.41286000 0.19571300 1 H H16 1 0.80428700 0.80428700 0.58714000 1 H H17 1 0.80428700 0.80428700 0.80428700 1 H H18 1 0.58714000 0.80428700 0.80428700 1 H H19 1 0.80428700 0.58714000 0.80428700 1 H H20 1 0.08736300 0.91263700 0.36209300 1 H H21 1 0.36209300 0.63790700 0.08736300 1 H H22 1 0.91263700 0.08736300 0.63790700 1 H H23 1 0.63790700 0.91263700 0.08736300 1 H H24 1 0.63790700 0.08736300 0.36209300 1 H H25 1 0.91263700 0.63790700 0.36209300 1 H H26 1 0.63790700 0.36209300 0.91263700 1 H H27 1 0.91263700 0.36209300 0.08736300 1 H H28 1 0.08736300 0.36209300 0.63790700 1 H H29 1 0.36209300 0.08736300 0.91263700 1 H H30 1 0.08736300 0.63790700 0.91263700 1 H H31 1 0.36209300 0.91263700 0.63790700 1 N N32 1 0.25000000 0.25000000 0.25000000 1 N N33 1 0.75000000 0.75000000 0.75000000 1 " 11739,mp-11739,False,0.0,-1.7036615045000003,2003,"# generated using pymatgen data_KLaTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65914237 _cell_length_b 8.65914237 _cell_length_c 8.65914286 _cell_angle_alpha 31.65718557 _cell_angle_beta 31.65718557 _cell_angle_gamma 31.65718409 _symmetry_Int_Tables_number 1 _chemical_formula_structural KLaTe2 _chemical_formula_sum 'K1 La1 Te2' _cell_volume 158.81541688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 La La1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.26145900 0.26145900 0.26145900 1 Te Te3 1 0.73854100 0.73854100 0.73854100 1 " 11740,mp-11740,False,0.0,-1.62223352075,2003,"# generated using pymatgen data_KNdTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69024262 _cell_length_b 8.69024262 _cell_length_c 8.69024238 _cell_angle_alpha 30.85585835 _cell_angle_beta 30.85585835 _cell_angle_gamma 30.85586067 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNdTe2 _chemical_formula_sum 'K1 Nd1 Te2' _cell_volume 153.11314593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.26188100 0.26188100 0.26188100 1 Te Te3 1 0.73811900 0.73811900 0.73811900 1 " 11742,mp-11742,False,0.0,-1.6125888569827587,2003,"# generated using pymatgen data_CsNdTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.35228137 _cell_length_b 9.35228137 _cell_length_c 9.35228121 _cell_angle_alpha 29.00030001 _cell_angle_beta 29.00030001 _cell_angle_gamma 29.00030060 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNdTe2 _chemical_formula_sum 'Cs1 Nd1 Te2' _cell_volume 170.05783438 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.50000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.73159600 0.73159600 0.73159600 1 Te Te3 1 0.26840400 0.26840400 0.26840400 1 " 11743,mp-11743,False,0.0,-0.5012327566666664,2003,"# generated using pymatgen data_LiYGa4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.35482295 _cell_length_b 4.35482295 _cell_length_c 6.90649900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998404 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYGa4 _chemical_formula_sum 'Li1 Y1 Ga4' _cell_volume 113.43045148 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Y Y1 1 0.00000000 0.00000000 0.00000000 1 Ga Ga2 1 0.33333300 0.66666700 0.30864000 1 Ga Ga3 1 0.66666700 0.33333300 0.77683800 1 Ga Ga4 1 0.33333300 0.66666700 0.69136000 1 Ga Ga5 1 0.66666700 0.33333300 0.22316200 1 " 17714,mp-17714,False,0.03847136395000739,-3.3772580682,2003,"# generated using pymatgen data_Ho4(B2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.25543909 _cell_length_b 6.25543909 _cell_length_c 18.88972277 _cell_angle_alpha 83.97780698 _cell_angle_beta 83.97780698 _cell_angle_gamma 41.16663488 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho4(B2O5)3 _chemical_formula_sum 'Ho8 B12 O30' _cell_volume 483.49097517 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.06462200 0.66772200 0.09906000 1 Ho Ho1 1 0.33227800 0.93537800 0.40094000 1 Ho Ho2 1 0.93537800 0.33227800 0.90094000 1 Ho Ho3 1 0.66772200 0.06462200 0.59906000 1 Ho Ho4 1 0.34722600 0.92709300 0.19707900 1 Ho Ho5 1 0.07290700 0.65277400 0.30292100 1 Ho Ho6 1 0.65277400 0.07290700 0.80292100 1 Ho Ho7 1 0.92709300 0.34722600 0.69707900 1 B B8 1 0.36046200 0.97815400 0.02583400 1 B B9 1 0.02184600 0.63953800 0.47416600 1 B B10 1 0.63953800 0.02184600 0.97416600 1 B B11 1 0.97815400 0.36046200 0.52583400 1 B B12 1 0.79489700 0.34075800 0.30571300 1 B B13 1 0.65924200 0.20510300 0.19428700 1 B B14 1 0.20510300 0.65924200 0.69428700 1 B B15 1 0.34075800 0.79489700 0.80571300 1 B B16 1 0.80333400 0.39078000 0.08748800 1 B B17 1 0.60922000 0.19666600 0.41251200 1 B B18 1 0.19666600 0.60922000 0.91251200 1 B B19 1 0.39078000 0.80333400 0.58748800 1 O O20 1 0.07684800 0.56155100 0.86122800 1 O O21 1 0.92315200 0.43844900 0.13877200 1 O O22 1 0.08854500 0.49445500 0.54926000 1 O O23 1 0.50554500 0.91145500 0.95074000 1 O O24 1 0.91145500 0.50554500 0.45074000 1 O O25 1 0.49445500 0.08854500 0.04926000 1 O O26 1 0.16197300 0.80984800 0.62150500 1 O O27 1 0.19015200 0.83802700 0.87849500 1 O O28 1 0.56155100 0.07684800 0.36122800 1 O O29 1 0.80984800 0.16197300 0.12150500 1 O O30 1 0.66475900 0.46655100 0.80318300 1 O O31 1 0.53344900 0.33524100 0.69681700 1 O O32 1 0.33524100 0.53344900 0.19681700 1 O O33 1 0.46655100 0.66475900 0.30318300 1 O O34 1 0.71181200 0.45882800 0.57062600 1 O O35 1 0.54117200 0.28818800 0.92937400 1 O O36 1 0.28818800 0.54117200 0.42937400 1 O O37 1 0.45882800 0.71181200 0.07062600 1 O O38 1 0.75292100 0.99258000 0.47896700 1 O O39 1 0.00742000 0.24707900 0.02103300 1 O O40 1 0.24707900 0.00742000 0.52103300 1 O O41 1 0.99258000 0.75292100 0.97896700 1 O O42 1 0.95133400 0.68564900 0.70347100 1 O O43 1 0.31435100 0.04866600 0.79652900 1 O O44 1 0.04866600 0.31435100 0.29652900 1 O O45 1 0.68564900 0.95133400 0.20347100 1 O O46 1 0.86668800 0.13331200 0.25000000 1 O O47 1 0.13331200 0.86668800 0.75000000 1 O O48 1 0.83802700 0.19015200 0.37849500 1 O O49 1 0.43844900 0.92315200 0.63877200 1 " 680695,mp-680695,False,0.0,-3.2527256834523803,2003,"# generated using pymatgen data_Ce3B2(ClO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.22250422 _cell_length_b 9.22250422 _cell_length_c 5.85296500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000155 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3B2(ClO2)3 _chemical_formula_sum 'Ce6 B4 Cl6 O12' _cell_volume 431.12606170 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.33657900 0.38641600 0.75000000 1 Ce Ce1 1 0.04983700 0.66342100 0.75000000 1 Ce Ce2 1 0.66342100 0.61358400 0.25000000 1 Ce Ce3 1 0.38641600 0.04983700 0.25000000 1 Ce Ce4 1 0.61358400 0.95016300 0.75000000 1 Ce Ce5 1 0.95016300 0.33657900 0.25000000 1 B B6 1 0.66666700 0.33333300 0.51339400 1 B B7 1 0.66666700 0.33333300 0.98660600 1 B B8 1 0.33333300 0.66666700 0.01339400 1 B B9 1 0.33333300 0.66666700 0.48660600 1 Cl Cl10 1 0.03689300 0.79778100 0.25000000 1 Cl Cl11 1 0.23911200 0.03689300 0.75000000 1 Cl Cl12 1 0.76088800 0.96310700 0.25000000 1 Cl Cl13 1 0.96310700 0.20221900 0.75000000 1 Cl Cl14 1 0.79778100 0.76088800 0.75000000 1 Cl Cl15 1 0.20221900 0.23911200 0.25000000 1 O O16 1 0.17083700 0.53654900 0.50085900 1 O O17 1 0.82916300 0.46345100 0.00085900 1 O O18 1 0.36571200 0.82916300 0.50085900 1 O O19 1 0.53654900 0.36571200 0.00085900 1 O O20 1 0.63428800 0.17083700 0.00085900 1 O O21 1 0.46345100 0.63428800 0.99914100 1 O O22 1 0.46345100 0.63428800 0.50085900 1 O O23 1 0.53654900 0.36571200 0.49914100 1 O O24 1 0.36571200 0.82916300 0.99914100 1 O O25 1 0.63428800 0.17083700 0.49914100 1 O O26 1 0.17083700 0.53654900 0.99914100 1 O O27 1 0.82916300 0.46345100 0.49914100 1 " 1189621,mp-1189621,False,0.10771905770833179,-0.3733910743750002,2003,"# generated using pymatgen data_USnPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.09726000 _cell_length_b 5.12873000 _cell_length_c 7.72341500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural USnPd2 _chemical_formula_sum 'U4 Sn4 Pd8' _cell_volume 320.74307773 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.77362700 0.75000000 0.12457800 1 U U1 1 0.72637300 0.75000000 0.62457800 1 U U2 1 0.22637300 0.25000000 0.87542200 1 U U3 1 0.27362700 0.25000000 0.37542200 1 Sn Sn4 1 0.16498900 0.75000000 0.12087600 1 Sn Sn5 1 0.33501100 0.75000000 0.62087600 1 Sn Sn6 1 0.83501100 0.25000000 0.87912400 1 Sn Sn7 1 0.66498900 0.25000000 0.37912400 1 Pd Pd8 1 0.03199500 0.75000000 0.43652900 1 Pd Pd9 1 0.46800500 0.75000000 0.93652900 1 Pd Pd10 1 0.96800500 0.25000000 0.56347100 1 Pd Pd11 1 0.53199500 0.25000000 0.06347100 1 Pd Pd12 1 0.46107900 0.75000000 0.29590500 1 Pd Pd13 1 0.03892100 0.75000000 0.79590500 1 Pd Pd14 1 0.53892100 0.25000000 0.70409500 1 Pd Pd15 1 0.96107900 0.25000000 0.20409500 1 " 683887,mp-683887,False,0.026076478333333597,-2.2559307547126433,2003,"# generated using pymatgen data_Ba5Na2Ru3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95439808 _cell_length_b 5.95439808 _cell_length_c 24.51998000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.70743169 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Na2Ru3O14 _chemical_formula_sum 'Ba10 Na4 Ru6 O28' _cell_volume 755.09099365 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00557200 0.99442800 0.15109500 1 Ba Ba1 1 0.67018900 0.32981100 0.93572000 1 Ba Ba2 1 0.32981100 0.67018900 0.43572000 1 Ba Ba3 1 0.99442800 0.00557200 0.65109500 1 Ba Ba4 1 0.99409800 0.00590200 0.32892600 1 Ba Ba5 1 0.66134000 0.33866000 0.54448500 1 Ba Ba6 1 0.66384900 0.33615100 0.24277000 1 Ba Ba7 1 0.33615100 0.66384900 0.74277000 1 Ba Ba8 1 0.33866000 0.66134000 0.04448500 1 Ba Ba9 1 0.00590200 0.99409800 0.82892600 1 Na Na10 1 0.33837600 0.66162400 0.89565400 1 Na Na11 1 0.65560500 0.34439500 0.09441100 1 Na Na12 1 0.66162400 0.33837600 0.39565400 1 Na Na13 1 0.34439500 0.65560500 0.59441100 1 Ru Ru14 1 0.00662700 0.99337300 0.99158700 1 Ru Ru15 1 0.33211500 0.66788500 0.18610300 1 Ru Ru16 1 0.32701700 0.67298300 0.29906300 1 Ru Ru17 1 0.66788500 0.33211500 0.68610300 1 Ru Ru18 1 0.67298300 0.32701700 0.79906300 1 Ru Ru19 1 0.99337200 0.00662800 0.49158700 1 O O20 1 0.88690300 0.67266300 0.46091300 1 O O21 1 0.62916900 0.82320300 0.24393300 1 O O22 1 0.48027000 0.98472100 0.33970600 1 O O23 1 0.02428900 0.50212600 0.14383200 1 O O24 1 0.27831200 0.16584200 0.04410200 1 O O25 1 0.49311800 0.50688200 0.15058400 1 O O26 1 0.37083100 0.17679700 0.74393300 1 O O27 1 0.17681300 0.82318700 0.24122300 1 O O28 1 0.50688200 0.49311800 0.65058400 1 O O29 1 0.14574900 0.85425100 0.94542900 1 O O30 1 0.67266300 0.88690300 0.96091300 1 O O31 1 0.16584200 0.27831200 0.54410200 1 O O32 1 0.49787400 0.97571100 0.14383200 1 O O33 1 0.83415800 0.72168800 0.04410200 1 O O34 1 0.98472100 0.48027000 0.83970600 1 O O35 1 0.32733700 0.11309700 0.46091300 1 O O36 1 0.97571100 0.49787400 0.64383200 1 O O37 1 0.72168800 0.83415800 0.54410200 1 O O38 1 0.01527900 0.51973000 0.33970600 1 O O39 1 0.50212600 0.02428900 0.64383200 1 O O40 1 0.51864500 0.48135500 0.84148900 1 O O41 1 0.11309700 0.32733700 0.96091300 1 O O42 1 0.85425100 0.14574900 0.44542900 1 O O43 1 0.17679700 0.37083100 0.24393300 1 O O44 1 0.82320300 0.62916900 0.74393300 1 O O45 1 0.48135500 0.51864500 0.34148900 1 O O46 1 0.82318700 0.17681300 0.74122300 1 O O47 1 0.51973000 0.01527900 0.83970600 1 " 20028,mp-20028,False,0.0,-2.0858283777380953,2003,"# generated using pymatgen data_FeBPbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03230000 _cell_length_b 7.09786200 _cell_length_c 8.56492400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeBPbO4 _chemical_formula_sum 'Fe4 B4 Pb4 O16' _cell_volume 366.71949410 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.50000000 0.50000000 1 Fe Fe1 1 0.50000000 0.50000000 0.50000000 1 Fe Fe2 1 0.50000000 0.00000000 0.00000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 B B4 1 0.25000000 0.78035900 0.73408200 1 B B5 1 0.25000000 0.28035900 0.76591800 1 B B6 1 0.75000000 0.71964100 0.23408200 1 B B7 1 0.75000000 0.21964100 0.26591800 1 Pb Pb8 1 0.25000000 0.56144800 0.14728500 1 Pb Pb9 1 0.75000000 0.43855200 0.85271500 1 Pb Pb10 1 0.25000000 0.06144800 0.35271500 1 Pb Pb11 1 0.75000000 0.93855200 0.64728500 1 O O12 1 0.05083800 0.33020800 0.69489400 1 O O13 1 0.55083800 0.66979200 0.30510600 1 O O14 1 0.44916200 0.83020800 0.80510600 1 O O15 1 0.94916200 0.16979200 0.19489400 1 O O16 1 0.25000000 0.18559800 0.90810600 1 O O17 1 0.75000000 0.31440200 0.40810600 1 O O18 1 0.75000000 0.81440200 0.09189400 1 O O19 1 0.25000000 0.68559800 0.59189400 1 O O20 1 0.25000000 0.89396500 0.11472800 1 O O21 1 0.75000000 0.10603500 0.88527200 1 O O22 1 0.25000000 0.39396500 0.38527200 1 O O23 1 0.75000000 0.60603500 0.61472800 1 O O24 1 0.05083800 0.83020800 0.80510600 1 O O25 1 0.55083800 0.16979200 0.19489400 1 O O26 1 0.44916200 0.33020800 0.69489400 1 O O27 1 0.94916200 0.66979200 0.30510600 1 " 31063,mp-31063,False,0.38370497656249913,-2.2842844925000003,2003,"# generated using pymatgen data_NdNiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96214700 _cell_length_b 3.96214700 _cell_length_c 3.26849700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdNiO2 _chemical_formula_sum 'Nd1 Ni1 O2' _cell_volume 51.31085593 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.50000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.50000000 0.00000000 0.00000000 1 O O3 1 0.00000000 0.50000000 0.00000000 1 " 31096,mp-31096,False,0.0,-0.3762362920000001,2003,"# generated using pymatgen data_Li3AlH6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.60073954 _cell_length_b 5.60073954 _cell_length_c 5.60074004 _cell_angle_alpha 91.39251886 _cell_angle_beta 91.39251886 _cell_angle_gamma 91.39251271 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3AlH6 _chemical_formula_sum 'Li6 Al2 H12' _cell_volume 175.52737648 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.56696800 0.74877400 0.06100700 1 Li Li1 1 0.74877400 0.06100700 0.56696800 1 Li Li2 1 0.43303200 0.25122600 0.93899300 1 Li Li3 1 0.25122600 0.93899300 0.43303200 1 Li Li4 1 0.06100700 0.56696800 0.74877400 1 Li Li5 1 0.93899300 0.43303200 0.25122600 1 Al Al6 1 0.50000000 0.50000000 0.50000000 1 Al Al7 1 0.00000000 0.00000000 0.00000000 1 H H8 1 0.95173400 0.08906000 0.29534500 1 H H9 1 0.04826600 0.91094000 0.70465500 1 H H10 1 0.42646900 0.20503700 0.56952300 1 H H11 1 0.20503700 0.56952300 0.42646900 1 H H12 1 0.56952300 0.42646900 0.20503700 1 H H13 1 0.57353100 0.79496300 0.43047700 1 H H14 1 0.79496300 0.43047700 0.57353100 1 H H15 1 0.43047700 0.57353100 0.79496300 1 H H16 1 0.91094000 0.70465500 0.04826600 1 H H17 1 0.29534500 0.95173400 0.08906000 1 H H18 1 0.08906000 0.29534500 0.95173400 1 H H19 1 0.70465500 0.04826600 0.91094000 1 " 17583,mp-17583,False,0.0,-2.9726206880555566,2003,"# generated using pymatgen data_Gd2TeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37822300 _cell_length_b 9.26555100 _cell_length_c 10.15650100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2TeO6 _chemical_formula_sum 'Gd8 Te4 O24' _cell_volume 506.12078401 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.47948300 0.89636600 0.03909600 1 Gd Gd1 1 0.97948300 0.60363400 0.96090400 1 Gd Gd2 1 0.52051700 0.39636600 0.46090400 1 Gd Gd3 1 0.02051700 0.10363400 0.53909600 1 Gd Gd4 1 0.46323300 0.78316000 0.63633300 1 Gd Gd5 1 0.96323300 0.71684000 0.36366700 1 Gd Gd6 1 0.53676700 0.28316000 0.86366700 1 Gd Gd7 1 0.03676700 0.21684000 0.13633300 1 Te Te8 1 0.96135400 0.99535400 0.85331400 1 Te Te9 1 0.46135400 0.50464600 0.14668600 1 Te Te10 1 0.03864600 0.49535400 0.64668600 1 Te Te11 1 0.53864600 0.00464600 0.35331400 1 O O12 1 0.24336700 0.58524900 0.50632500 1 O O13 1 0.74336700 0.91475100 0.49367500 1 O O14 1 0.75663300 0.08524900 0.99367500 1 O O15 1 0.25663300 0.41475100 0.00632500 1 O O16 1 0.27038600 0.88637600 0.43199400 1 O O17 1 0.77038600 0.61362400 0.56800600 1 O O18 1 0.72961400 0.38637600 0.06800600 1 O O19 1 0.22961400 0.11362400 0.93199400 1 O O20 1 0.18534500 0.63930900 0.17781200 1 O O21 1 0.68534500 0.86069100 0.82218800 1 O O22 1 0.81465500 0.13930900 0.32218800 1 O O23 1 0.31465500 0.36069100 0.67781200 1 O O24 1 0.31534200 0.36023300 0.25987100 1 O O25 1 0.81534200 0.13976700 0.74012900 1 O O26 1 0.68465800 0.86023300 0.24012900 1 O O27 1 0.18465800 0.63976700 0.75987100 1 O O28 1 0.33211700 0.05119200 0.20421000 1 O O29 1 0.83211700 0.44880800 0.79579000 1 O O30 1 0.66788300 0.55119200 0.29579000 1 O O31 1 0.16788300 0.94880800 0.70421000 1 O O32 1 0.41548600 0.15379000 0.47145600 1 O O33 1 0.91548600 0.34621000 0.52854400 1 O O34 1 0.58451400 0.65379000 0.02854400 1 O O35 1 0.08451400 0.84621000 0.97145600 1 " 31070,mp-31070,False,0.0018061444852941477,-0.39640305636029394,2003,"# generated using pymatgen data_As8S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24247400 _cell_length_b 9.64053300 _cell_length_c 10.64344418 _cell_angle_alpha 78.77131143 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural As8S9 _chemical_formula_sum 'As16 S18' _cell_volume 1030.84683661 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy As As0 1 0.03743900 0.68172400 0.61762100 1 As As1 1 0.03743900 0.81827600 0.38237900 1 As As2 1 0.96256100 0.31827600 0.38237900 1 As As3 1 0.96256100 0.18172400 0.61762100 1 As As4 1 0.31643600 0.92807700 0.56072700 1 As As5 1 0.31643600 0.57192300 0.43927300 1 As As6 1 0.68356400 0.07192300 0.43927300 1 As As7 1 0.68356400 0.42807700 0.56072700 1 As As8 1 0.41239100 0.34717600 0.84196300 1 As As9 1 0.41239100 0.15282400 0.15803700 1 As As10 1 0.58760900 0.65282400 0.15803700 1 As As11 1 0.58760900 0.84717600 0.84196300 1 As As12 1 0.22936300 0.43539900 0.98250900 1 As As13 1 0.22936300 0.06460100 0.01749100 1 As As14 1 0.77063700 0.56460100 0.01749100 1 As As15 1 0.77063700 0.93539900 0.98250900 1 S S16 1 0.16952900 0.49694700 0.59926800 1 S S17 1 0.16952900 0.00305300 0.40073200 1 S S18 1 0.83047100 0.50305300 0.40073200 1 S S19 1 0.83047100 0.99694700 0.59926800 1 S S20 1 0.43284700 0.75000000 0.50000000 1 S S21 1 0.56715300 0.25000000 0.50000000 1 S S22 1 0.16906300 0.82253200 0.70854000 1 S S23 1 0.16906300 0.67746800 0.29146000 1 S S24 1 0.83093700 0.17746800 0.29146000 1 S S25 1 0.83093700 0.32253200 0.70854000 1 S S26 1 0.32125400 0.13879000 0.82332000 1 S S27 1 0.32125400 0.36121000 0.17668000 1 S S28 1 0.67874600 0.86121000 0.17668000 1 S S29 1 0.67874600 0.63879000 0.82332000 1 S S30 1 0.55110800 0.25000000 0.00000000 1 S S31 1 0.44889200 0.75000000 0.00000000 1 S S32 1 0.90877400 0.75000000 0.00000000 1 S S33 1 0.09122600 0.25000000 0.00000000 1 " 680610,mp-680610,False,0.001264361267534042,-0.5329950608571437,2003,"# generated using pymatgen data_Pr4In21Pd10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.98043067 _cell_length_b 11.98043067 _cell_length_c 17.52906546 _cell_angle_alpha 56.23828586 _cell_angle_beta 56.23828586 _cell_angle_gamma 21.92696469 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr4In21Pd10 _chemical_formula_sum 'Pr4 In21 Pd10' _cell_volume 774.49939382 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.77100700 0.77100700 0.32466500 1 Pr Pr1 1 0.87786900 0.87786900 0.83297300 1 Pr Pr2 1 0.12213100 0.12213100 0.16702700 1 Pr Pr3 1 0.22899300 0.22899300 0.67533500 1 In In4 1 0.00952700 0.00952700 0.40754500 1 In In5 1 0.61555800 0.61555800 0.79608500 1 In In6 1 0.79946900 0.79946900 0.50354600 1 In In7 1 0.54260300 0.54260300 0.13156400 1 In In8 1 0.60140200 0.60140200 0.50331400 1 In In9 1 0.29957500 0.29957500 0.00049000 1 In In10 1 0.93574000 0.93574000 0.29748000 1 In In11 1 0.25266200 0.25266200 0.20374100 1 In In12 1 0.20053100 0.20053100 0.49645400 1 In In13 1 0.88600800 0.88600800 0.04892700 1 In In14 1 0.06426000 0.06426000 0.70252000 1 In In15 1 0.11399200 0.11399200 0.95107300 1 In In16 1 0.63075800 0.63075800 0.30071100 1 In In17 1 0.36924200 0.36924200 0.69928900 1 In In18 1 0.50000000 0.50000000 0.00000000 1 In In19 1 0.74733800 0.74733800 0.79625900 1 In In20 1 0.38444200 0.38444200 0.20391500 1 In In21 1 0.99047300 0.99047300 0.59245500 1 In In22 1 0.70042500 0.70042500 0.99951000 1 In In23 1 0.45739700 0.45739700 0.86843600 1 In In24 1 0.39859800 0.39859800 0.49668600 1 Pd Pd25 1 0.24986100 0.24986100 0.88519300 1 Pd Pd26 1 0.65385700 0.65385700 0.61328400 1 Pd Pd27 1 0.13726400 0.13726400 0.39240700 1 Pd Pd28 1 0.75013900 0.75013900 0.11480700 1 Pd Pd29 1 0.34614300 0.34614300 0.38671600 1 Pd Pd30 1 0.86273600 0.86273600 0.60759300 1 Pd Pd31 1 0.49465400 0.49465400 0.68843000 1 Pd Pd32 1 0.97436300 0.97436300 0.11253300 1 Pd Pd33 1 0.50534600 0.50534600 0.31157000 1 Pd Pd34 1 0.02563700 0.02563700 0.88746700 1 " 31069,mp-31069,False,0.004446988750003378,-1.956092520072464,2003,"# generated using pymatgen data_P2Pb8O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56432194 _cell_length_b 7.56432194 _cell_length_c 14.69033948 _cell_angle_alpha 84.10290676 _cell_angle_beta 84.10290676 _cell_angle_gamma 87.67348802 _symmetry_Int_Tables_number 1 _chemical_formula_structural P2Pb8O13 _chemical_formula_sum 'P4 Pb16 O26' _cell_volume 831.30972972 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy P P0 1 0.25251800 0.74748200 0.50000000 1 P P1 1 0.74748200 0.25251800 0.50000000 1 P P2 1 0.15888700 0.15888700 0.90016300 1 P P3 1 0.84111300 0.84111300 0.09983700 1 Pb Pb4 1 0.07447800 0.54522100 0.29650200 1 Pb Pb5 1 0.45477900 0.92552200 0.70349800 1 Pb Pb6 1 0.92552200 0.45477900 0.70349800 1 Pb Pb7 1 0.54522100 0.07447800 0.29650200 1 Pb Pb8 1 0.15428700 0.67567000 0.90566500 1 Pb Pb9 1 0.32433000 0.84571300 0.09433500 1 Pb Pb10 1 0.84571300 0.32433000 0.09433500 1 Pb Pb11 1 0.67567000 0.15428700 0.90566500 1 Pb Pb12 1 0.43248100 0.43248100 0.71555700 1 Pb Pb13 1 0.56751900 0.56751900 0.28444300 1 Pb Pb14 1 0.73430400 0.73430400 0.51299300 1 Pb Pb15 1 0.26569600 0.26569600 0.48700700 1 Pb Pb16 1 0.33269600 0.33269600 0.11578600 1 Pb Pb17 1 0.66730400 0.66730400 0.88421400 1 Pb Pb18 1 0.92802300 0.92802300 0.69454700 1 Pb Pb19 1 0.07197700 0.07197700 0.30545300 1 O O20 1 0.92607100 0.26305500 0.43671000 1 O O21 1 0.73694500 0.07392900 0.56329000 1 O O22 1 0.07392900 0.73694500 0.56329000 1 O O23 1 0.26305500 0.92607100 0.43671000 1 O O24 1 0.29937800 0.29937800 0.86031100 1 O O25 1 0.70062200 0.70062200 0.13968900 1 O O26 1 0.02334500 0.77904500 0.13658800 1 O O27 1 0.22095500 0.97665500 0.86341200 1 O O28 1 0.97665500 0.22095500 0.86341200 1 O O29 1 0.77904500 0.02334500 0.13658800 1 O O30 1 0.14624700 0.14624700 0.00683600 1 O O31 1 0.85375300 0.85375300 0.99316400 1 O O32 1 0.32660000 0.60943600 0.20704500 1 O O33 1 0.39056400 0.67340000 0.79295500 1 O O34 1 0.67340000 0.39056400 0.79295500 1 O O35 1 0.60943600 0.32660000 0.20704500 1 O O36 1 0.72721900 0.72721900 0.66321900 1 O O37 1 0.27278100 0.27278100 0.33678100 1 O O38 1 0.26792100 0.58829500 0.43839600 1 O O39 1 0.41170500 0.73207900 0.56160400 1 O O40 1 0.32968700 0.04651300 0.19508700 1 O O41 1 0.95348700 0.67031300 0.80491300 1 O O42 1 0.67031300 0.95348700 0.80491300 1 O O43 1 0.04651300 0.32968700 0.19508700 1 O O44 1 0.58829500 0.26792100 0.43839600 1 O O45 1 0.73207900 0.41170500 0.56160400 1 " 31067,mp-31067,False,0.0,-0.9847885503125005,2003,"# generated using pymatgen data_Nd(ClO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.52112688 _cell_length_b 9.52112688 _cell_length_c 5.86479400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000609 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(ClO4)3 _chemical_formula_sum 'Nd2 Cl6 O24' _cell_volume 460.42624617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.66666700 0.33333300 0.75000000 1 Nd Nd1 1 0.33333300 0.66666700 0.25000000 1 Cl Cl2 1 0.61360300 0.70661900 0.75000000 1 Cl Cl3 1 0.90698400 0.61360300 0.25000000 1 Cl Cl4 1 0.70661900 0.09301600 0.25000000 1 Cl Cl5 1 0.29338100 0.90698400 0.75000000 1 Cl Cl6 1 0.09301600 0.38639700 0.75000000 1 Cl Cl7 1 0.38639700 0.29338100 0.25000000 1 O O8 1 0.78482600 0.80626500 0.75000000 1 O O9 1 0.97856000 0.78482600 0.25000000 1 O O10 1 0.80626500 0.02144000 0.25000000 1 O O11 1 0.19373500 0.97856000 0.75000000 1 O O12 1 0.02144000 0.21517400 0.75000000 1 O O13 1 0.21517400 0.19373500 0.25000000 1 O O14 1 0.45639700 0.25917300 0.04830200 1 O O15 1 0.19722300 0.45639700 0.54830200 1 O O16 1 0.43926400 0.46714100 0.25000000 1 O O17 1 0.97212400 0.43926400 0.75000000 1 O O18 1 0.46714100 0.02787600 0.75000000 1 O O19 1 0.53285900 0.97212400 0.25000000 1 O O20 1 0.02787600 0.56073600 0.25000000 1 O O21 1 0.56073600 0.53285900 0.75000000 1 O O22 1 0.45639700 0.25917300 0.45169800 1 O O23 1 0.19722300 0.45639700 0.95169800 1 O O24 1 0.25917300 0.80277700 0.95169800 1 O O25 1 0.74082700 0.19722300 0.45169800 1 O O26 1 0.80277700 0.54360300 0.45169800 1 O O27 1 0.54360300 0.74082700 0.95169800 1 O O28 1 0.54360300 0.74082700 0.54830200 1 O O29 1 0.80277700 0.54360300 0.04830200 1 O O30 1 0.74082700 0.19722300 0.04830200 1 O O31 1 0.25917300 0.80277700 0.54830200 1 " 31066,mp-31066,False,0.0,-1.3897906520833345,2003,"# generated using pymatgen data_LiUN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35412167 _cell_length_b 6.35412167 _cell_length_c 6.35412167 _cell_angle_alpha 139.78975481 _cell_angle_beta 139.78975481 _cell_angle_gamma 58.17266539 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiUN2 _chemical_formula_sum 'Li2 U2 N4' _cell_volume 105.96241022 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.75000000 0.50000000 1 Li Li1 1 0.50000000 0.50000000 0.00000000 1 U U2 1 0.75000000 0.25000000 0.50000000 1 U U3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.54053200 0.04053200 0.50000000 1 N N5 1 0.79053200 0.79053200 0.00000000 1 N N6 1 0.95946800 0.45946800 0.50000000 1 N N7 1 0.20946800 0.20946800 0.00000000 1 " 683891,mp-683891,False,0.008440640733331506,-0.6468773314672421,2003,"# generated using pymatgen data_MnSb6(Pb2S7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 19.37850300 _cell_length_b 4.03600400 _cell_length_c 15.97886365 _cell_angle_alpha 87.97886816 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSb6(Pb2S7)2 _chemical_formula_sum 'Mn2 Sb12 Pb8 S28' _cell_volume 1248.95686447 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.00000000 1 Mn Mn1 1 0.50000000 0.50000000 0.50000000 1 Sb Sb2 1 0.43764800 0.90935400 0.68217000 1 Sb Sb3 1 0.34013900 0.12309900 0.87052600 1 Sb Sb4 1 0.54936000 0.87696200 0.89680600 1 Sb Sb5 1 0.45064000 0.12303800 0.10319400 1 Sb Sb6 1 0.56235200 0.09064600 0.31783000 1 Sb Sb7 1 0.93764800 0.09064600 0.81783000 1 Sb Sb8 1 0.15986100 0.12309900 0.37052600 1 Sb Sb9 1 0.06235200 0.90935400 0.18217000 1 Sb Sb10 1 0.95064000 0.87696200 0.39680600 1 Sb Sb11 1 0.84013900 0.87690100 0.62947400 1 Sb Sb12 1 0.65986100 0.87690100 0.12947400 1 Sb Sb13 1 0.04936000 0.12303800 0.60319400 1 Pb Pb14 1 0.36006800 0.53944100 0.31458900 1 Pb Pb15 1 0.86006800 0.46055900 0.18541100 1 Pb Pb16 1 0.26046200 0.56437300 0.07287200 1 Pb Pb17 1 0.13993200 0.53944100 0.81458900 1 Pb Pb18 1 0.23953800 0.56437300 0.57287200 1 Pb Pb19 1 0.76046200 0.43562700 0.42712800 1 Pb Pb20 1 0.73953800 0.43562700 0.92712800 1 Pb Pb21 1 0.63993200 0.46055900 0.68541100 1 S S22 1 0.95603900 0.97397100 0.09657000 1 S S23 1 0.60091600 0.44779300 0.00324500 1 S S24 1 0.84075000 0.94215000 0.31815400 1 S S25 1 0.50377000 0.47015600 0.78664000 1 S S26 1 0.29768000 0.59479300 0.77725300 1 S S27 1 0.39908400 0.55220700 0.99675500 1 S S28 1 0.89908400 0.44779300 0.50324500 1 S S29 1 0.73066400 0.91884700 0.55168700 1 S S30 1 0.20232000 0.59479300 0.27725300 1 S S31 1 0.79768000 0.40520700 0.72274700 1 S S32 1 0.39508400 0.48410000 0.58300200 1 S S33 1 0.70232000 0.40520700 0.22274700 1 S S34 1 0.99623000 0.47015600 0.28664000 1 S S35 1 0.49623000 0.52984400 0.21336000 1 S S36 1 0.10091600 0.55220700 0.49675500 1 S S37 1 0.10491600 0.48410000 0.08300200 1 S S38 1 0.76933600 0.91884700 0.05168700 1 S S39 1 0.34075000 0.05785000 0.18184600 1 S S40 1 0.26933600 0.08115300 0.44831300 1 S S41 1 0.15925000 0.05785000 0.68184600 1 S S42 1 0.60491600 0.51590000 0.41699800 1 S S43 1 0.45603900 0.02602900 0.40343000 1 S S44 1 0.89508400 0.51590000 0.91699800 1 S S45 1 0.23066400 0.08115300 0.94831300 1 S S46 1 0.00377000 0.52984400 0.71336000 1 S S47 1 0.04396100 0.02602900 0.90343000 1 S S48 1 0.65925000 0.94215000 0.81815400 1 S S49 1 0.54396100 0.97397100 0.59657000 1 " 17566,mp-17566,False,0.0015696997222223175,-1.0096720445370369,2003,"# generated using pymatgen data_Ba5P4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.43656900 _cell_length_b 8.52545900 _cell_length_c 16.73818300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5P4 _chemical_formula_sum 'Ba20 P16' _cell_volume 1203.90424201 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.74587100 0.99500400 0.25000000 1 Ba Ba1 1 0.24587100 0.50499600 0.25000000 1 Ba Ba2 1 0.75412900 0.49500400 0.75000000 1 Ba Ba3 1 0.25412900 0.00499600 0.75000000 1 Ba Ba4 1 0.57395500 0.33428500 0.10263400 1 Ba Ba5 1 0.07395500 0.16571500 0.39736600 1 Ba Ba6 1 0.92604500 0.83428500 0.89736600 1 Ba Ba7 1 0.42604500 0.66571500 0.60263400 1 Ba Ba8 1 0.42604500 0.66571500 0.89736600 1 Ba Ba9 1 0.92604500 0.83428500 0.60263400 1 Ba Ba10 1 0.07395500 0.16571500 0.10263400 1 Ba Ba11 1 0.57395500 0.33428500 0.39736600 1 Ba Ba12 1 0.40834600 0.84260800 0.39734400 1 Ba Ba13 1 0.90834600 0.65739200 0.10265600 1 Ba Ba14 1 0.09165400 0.34260800 0.60265600 1 Ba Ba15 1 0.59165400 0.15739200 0.89734400 1 Ba Ba16 1 0.59165400 0.15739200 0.60265600 1 Ba Ba17 1 0.09165400 0.34260800 0.89734400 1 Ba Ba18 1 0.90834600 0.65739200 0.39734400 1 Ba Ba19 1 0.40834600 0.84260800 0.10265600 1 P P20 1 0.35251000 0.41160500 0.75000000 1 P P21 1 0.85251000 0.08839500 0.75000000 1 P P22 1 0.14749000 0.91160500 0.25000000 1 P P23 1 0.64749000 0.58839500 0.25000000 1 P P24 1 0.15813600 0.60112400 0.75000000 1 P P25 1 0.65813600 0.89887600 0.75000000 1 P P26 1 0.34186400 0.10112400 0.25000000 1 P P27 1 0.84186400 0.39887600 0.25000000 1 P P28 1 0.74653100 0.99341000 0.05344200 1 P P29 1 0.24653100 0.50659000 0.44655800 1 P P30 1 0.75346900 0.49341000 0.94655800 1 P P31 1 0.25346900 0.00659000 0.55344200 1 P P32 1 0.25346900 0.00659000 0.94655800 1 P P33 1 0.75346900 0.49341000 0.55344200 1 P P34 1 0.24653100 0.50659000 0.05344200 1 P P35 1 0.74653100 0.99341000 0.44655800 1 " 31065,mp-31065,False,0.0,-2.2597795505022327,2003,"# generated using pymatgen data_Sc2(SeO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34956937 _cell_length_b 8.34956937 _cell_length_c 7.80065300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999499 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2(SeO3)3 _chemical_formula_sum 'Sc4 Se6 O18' _cell_volume 470.96622953 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.04558200 1 Sc Sc1 1 0.66666700 0.33333300 0.54558200 1 Sc Sc2 1 0.66666700 0.33333300 0.95441800 1 Sc Sc3 1 0.33333300 0.66666700 0.45441800 1 Se Se4 1 0.27299000 0.30663200 0.75000000 1 Se Se5 1 0.30663200 0.03364200 0.25000000 1 Se Se6 1 0.03364200 0.72701000 0.75000000 1 Se Se7 1 0.96635800 0.27299000 0.25000000 1 Se Se8 1 0.72701000 0.69336800 0.25000000 1 Se Se9 1 0.69336800 0.96635800 0.75000000 1 O O10 1 0.42309000 0.16749200 0.42238300 1 O O11 1 0.25559800 0.42309000 0.92238300 1 O O12 1 0.16749200 0.74440200 0.92238300 1 O O13 1 0.83250800 0.25559800 0.42238300 1 O O14 1 0.74440200 0.57691000 0.42238300 1 O O15 1 0.57691000 0.83250800 0.92238300 1 O O16 1 0.57691000 0.83250800 0.57761700 1 O O17 1 0.74440200 0.57691000 0.07761700 1 O O18 1 0.83250800 0.25559800 0.07761700 1 O O19 1 0.16749200 0.74440200 0.57761700 1 O O20 1 0.13025600 0.51008100 0.25000000 1 O O21 1 0.62017400 0.13025600 0.75000000 1 O O22 1 0.51008100 0.37982600 0.75000000 1 O O23 1 0.48991900 0.62017400 0.25000000 1 O O24 1 0.37982600 0.86974400 0.25000000 1 O O25 1 0.86974400 0.48991900 0.75000000 1 O O26 1 0.42309000 0.16749200 0.07761700 1 O O27 1 0.25559800 0.42309000 0.57761700 1 " 1201483,mp-1201483,False,0.10202554489583271,-2.7589424321875002,2003,"# generated using pymatgen data_RbSi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.90506000 _cell_length_b 8.36219900 _cell_length_c 12.07167900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSi2O5 _chemical_formula_sum 'Rb4 Si8 O20' _cell_volume 495.14511776 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.96526300 0.75000000 0.96970600 1 Rb Rb1 1 0.53473700 0.75000000 0.46970600 1 Rb Rb2 1 0.03473700 0.25000000 0.03029400 1 Rb Rb3 1 0.46526300 0.25000000 0.53029400 1 Si Si4 1 0.99685400 0.56133800 0.68426100 1 Si Si5 1 0.50314600 0.93866200 0.18426100 1 Si Si6 1 0.00314600 0.06133800 0.31573900 1 Si Si7 1 0.49685400 0.43866200 0.81573900 1 Si Si8 1 0.00314600 0.43866200 0.31573900 1 Si Si9 1 0.49685400 0.06133800 0.81573900 1 Si Si10 1 0.99685400 0.93866200 0.68426100 1 Si Si11 1 0.50314600 0.56133800 0.18426100 1 O O12 1 0.26970300 0.45609900 0.71510500 1 O O13 1 0.23029700 0.04390100 0.21510500 1 O O14 1 0.73029700 0.95609900 0.28489500 1 O O15 1 0.76970300 0.54390100 0.78489500 1 O O16 1 0.73029700 0.54390100 0.28489500 1 O O17 1 0.76970300 0.95609900 0.78489500 1 O O18 1 0.26970300 0.04390100 0.71510500 1 O O19 1 0.23029700 0.45609900 0.21510500 1 O O20 1 0.84999900 0.50068900 0.57139900 1 O O21 1 0.65000100 0.99931100 0.07139900 1 O O22 1 0.15000100 0.00068900 0.42860100 1 O O23 1 0.34999900 0.49931100 0.92860100 1 O O24 1 0.15000100 0.49931100 0.42860100 1 O O25 1 0.34999900 0.00068900 0.92860100 1 O O26 1 0.84999900 0.99931100 0.57139900 1 O O27 1 0.65000100 0.50068900 0.07139900 1 O O28 1 0.09440300 0.75000000 0.68368500 1 O O29 1 0.40559700 0.75000000 0.18368500 1 O O30 1 0.90559700 0.25000000 0.31631500 1 O O31 1 0.59440300 0.25000000 0.81631500 1 " 20494,mp-20494,False,0.370016605,-1.1936687250000002,2003,"# generated using pymatgen data_LaAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90118100 _cell_length_b 3.90118100 _cell_length_c 3.38871700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaAs _chemical_formula_sum 'La1 As1' _cell_volume 51.57360648 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.50000000 0.50000000 0.50000000 1 " 30936,mp-30936,False,0.1689039315909069,-2.0946094084848492,2003,"# generated using pymatgen data_B5F6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.76632563 _cell_length_b 14.76632563 _cell_length_c 14.76632563 _cell_angle_alpha 154.31308421 _cell_angle_beta 154.31308421 _cell_angle_gamma 36.64470193 _symmetry_Int_Tables_number 1 _chemical_formula_structural B5F6 _chemical_formula_sum 'B20 F24' _cell_volume 604.10778787 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.39532100 0.56752500 0.01067200 1 B B1 1 0.31752500 0.80685300 0.67220400 1 B B2 1 0.13464900 0.64532100 0.32779600 1 B B3 1 0.55685300 0.38464900 0.98932800 1 B B4 1 0.35467900 0.68247500 0.48932800 1 B B5 1 0.43247500 0.44314700 0.82779600 1 B B6 1 0.61535100 0.60467900 0.17220400 1 B B7 1 0.19314700 0.86535100 0.51067200 1 B B8 1 0.41882400 0.41882400 0.00000000 1 B B9 1 0.16882400 0.66882400 0.50000000 1 B B10 1 0.33117600 0.83117600 0.50000000 1 B B11 1 0.58117600 0.58117600 0.00000000 1 B B12 1 0.20341100 0.72075200 0.01310900 1 B B13 1 0.47075200 0.95764300 0.01734100 1 B B14 1 0.94030200 0.45341100 0.98265900 1 B B15 1 0.70764300 0.19030200 0.98689100 1 B B16 1 0.54658900 0.52924800 0.48689100 1 B B17 1 0.27924800 0.29235700 0.48265900 1 B B18 1 0.80969800 0.79658900 0.51734100 1 B B19 1 0.04235700 0.05969800 0.51310900 1 F F20 1 0.25509700 0.28734100 0.75487400 1 F F21 1 0.03734100 0.78246800 0.53224400 1 F F22 1 0.25022300 0.50509700 0.46775600 1 F F23 1 0.53246800 0.50022300 0.24512600 1 F F24 1 0.49490300 0.96265900 0.74512600 1 F F25 1 0.71265900 0.46753200 0.96775600 1 F F26 1 0.49977700 0.74490300 0.03224400 1 F F27 1 0.21753200 0.74977700 0.25487400 1 F F28 1 0.01014600 0.64659400 0.78892300 1 F F29 1 0.39659400 0.10767100 0.13644800 1 F F30 1 0.97122300 0.26014600 0.86355200 1 F F31 1 0.85767100 0.22122300 0.21107700 1 F F32 1 0.73985400 0.60340600 0.71107700 1 F F33 1 0.35340600 0.14232900 0.36355200 1 F F34 1 0.77877700 0.98985400 0.63644800 1 F F35 1 0.89232900 0.02877700 0.28892300 1 F F36 1 0.24292300 0.92713600 0.24261600 1 F F37 1 0.67713600 0.93452000 0.18421300 1 F F38 1 0.75030700 0.49292300 0.81578700 1 F F39 1 0.68452000 0.00030700 0.75738400 1 F F40 1 0.50707700 0.32286400 0.25738400 1 F F41 1 0.07286400 0.31548000 0.31578700 1 F F42 1 0.99969300 0.75707700 0.68421300 1 F F43 1 0.06548000 0.24969300 0.74261600 1 " 866097,mp-866097,False,0.0022880208333342367,-0.5278370052500001,2003,"# generated using pymatgen data_CuH6BrN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24993794 _cell_length_b 7.24993794 _cell_length_c 5.80565712 _cell_angle_alpha 78.93965668 _cell_angle_beta 78.93965668 _cell_angle_gamma 125.17316693 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuH6BrN2 _chemical_formula_sum 'Cu2 H12 Br2 N4' _cell_volume 226.75231230 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.00000000 0.50000000 1 Cu Cu1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.58881500 0.81995800 0.28708300 1 H H3 1 0.18004200 0.41118500 0.21291700 1 H H4 1 0.59826400 0.85491100 0.99171500 1 H H5 1 0.14508900 0.40173600 0.50828500 1 H H6 1 0.91101600 0.28832200 0.41247300 1 H H7 1 0.71167800 0.08898400 0.08752700 1 H H8 1 0.28832200 0.91101600 0.91247300 1 H H9 1 0.08898400 0.71167800 0.58752700 1 H H10 1 0.85491100 0.59826400 0.49171500 1 H H11 1 0.40173600 0.14508900 0.00828500 1 H H12 1 0.81995800 0.58881500 0.78708300 1 H H13 1 0.41118500 0.18004200 0.71291700 1 Br Br14 1 0.36336000 0.63664000 0.75000000 1 Br Br15 1 0.63664000 0.36336000 0.25000000 1 N N16 1 0.69516500 0.93616000 0.09986700 1 N N17 1 0.06384000 0.30483500 0.40013300 1 N N18 1 0.93616000 0.69516400 0.59986700 1 N N19 1 0.30483500 0.06384000 0.90013300 1 " 775,mp-775,False,0.024013932222222145,-0.7131007780555557,2003,"# generated using pymatgen data_Er5Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59929400 _cell_length_b 7.42021200 _cell_length_c 14.45715413 _cell_angle_alpha 86.51824905 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er5Si4 _chemical_formula_sum 'Er20 Si16' _cell_volume 813.71066176 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.82227600 0.32694900 0.37753400 1 Er Er1 1 0.32227600 0.17305100 0.62246600 1 Er Er2 1 0.17772400 0.67305100 0.62246600 1 Er Er3 1 0.67772400 0.82694900 0.37753400 1 Er Er4 1 0.66576100 0.85514300 0.12037700 1 Er Er5 1 0.16576100 0.64485700 0.87962300 1 Er Er6 1 0.33423900 0.14485700 0.87962300 1 Er Er7 1 0.83423900 0.35514300 0.12037700 1 Er Er8 1 0.68335800 0.52232300 0.60089300 1 Er Er9 1 0.18335800 0.97767700 0.39910700 1 Er Er10 1 0.31664200 0.47767700 0.39910700 1 Er Er11 1 0.81664200 0.02232300 0.60089300 1 Er Er12 1 0.68054700 0.49541800 0.90064300 1 Er Er13 1 0.18054700 0.00458200 0.09935700 1 Er Er14 1 0.31945300 0.50458200 0.09935700 1 Er Er15 1 0.81945300 0.99541800 0.90064300 1 Er Er16 1 0.50493100 0.82597300 0.75389300 1 Er Er17 1 0.00493100 0.67402700 0.24610700 1 Er Er18 1 0.49506900 0.17402700 0.24610700 1 Er Er19 1 0.99506900 0.32597300 0.75389300 1 Si Si20 1 0.97195800 0.64724100 0.45885300 1 Si Si21 1 0.47195800 0.85275900 0.54114700 1 Si Si22 1 0.02804200 0.35275900 0.54114700 1 Si Si23 1 0.52804200 0.14724100 0.45885300 1 Si Si24 1 0.96499400 0.70313600 0.04170800 1 Si Si25 1 0.46499400 0.79686400 0.95829200 1 Si Si26 1 0.03500600 0.29686400 0.95829200 1 Si Si27 1 0.53500600 0.20313600 0.04170800 1 Si Si28 1 0.86934700 0.71077000 0.74808700 1 Si Si29 1 0.36934700 0.78923000 0.25191300 1 Si Si30 1 0.13065300 0.28923000 0.25191300 1 Si Si31 1 0.63065300 0.21077000 0.74808700 1 Si Si32 1 0.39230900 0.45470700 0.74800900 1 Si Si33 1 0.89230900 0.04529300 0.25199100 1 Si Si34 1 0.60769100 0.54529300 0.25199100 1 Si Si35 1 0.10769100 0.95470700 0.74800900 1 " 1201827,mp-1201827,False,0.011168337016119079,-0.4344211997775304,2003,"# generated using pymatgen data_Cs13Nb2(In3As5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.92223800 _cell_length_b 9.97488215 _cell_length_c 14.26385830 _cell_angle_alpha 83.22926099 _cell_angle_beta 80.51304732 _cell_angle_gamma 64.61675650 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs13Nb2(In3As5)2 _chemical_formula_sum 'Cs13 Nb2 In6 As10' _cell_volume 1256.23749343 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.49573800 0.86573100 0.35464100 1 Cs Cs1 1 0.50426200 0.13426900 0.64535900 1 Cs Cs2 1 0.85247100 0.58316900 0.88017800 1 Cs Cs3 1 0.14752900 0.41683100 0.11982200 1 Cs Cs4 1 0.08928700 0.77555400 0.43067600 1 Cs Cs5 1 0.91071300 0.22444600 0.56932400 1 Cs Cs6 1 0.74551500 0.68358100 0.59181300 1 Cs Cs7 1 0.25448500 0.31641900 0.40818700 1 Cs Cs8 1 0.50000000 0.50000000 0.00000000 1 Cs Cs9 1 0.31225800 0.92688300 0.08507400 1 Cs Cs10 1 0.68774200 0.07311700 0.91492600 1 Cs Cs11 1 0.89188700 0.85852100 0.17124900 1 Cs Cs12 1 0.10811300 0.14147900 0.82875100 1 Nb Nb13 1 0.37741100 0.74043400 0.77477600 1 Nb Nb14 1 0.62258900 0.25956600 0.22522400 1 In In15 1 0.03405300 0.80445500 0.70656600 1 In In16 1 0.96594700 0.19554500 0.29343400 1 In In17 1 0.60666600 0.44506400 0.41013300 1 In In18 1 0.39333400 0.55493600 0.58986700 1 In In19 1 0.72218400 0.55776000 0.17418100 1 In In20 1 0.27781600 0.44224000 0.82581900 1 As As21 1 0.44264900 0.53561000 0.25366300 1 As As22 1 0.55735100 0.46439000 0.74633700 1 As As23 1 0.14753800 0.74451600 0.88685700 1 As As24 1 0.85246200 0.25548400 0.11314300 1 As As25 1 0.71034100 0.13686700 0.38385500 1 As As26 1 0.28965900 0.86313300 0.61614500 1 As As27 1 0.85929000 0.50842700 0.34855800 1 As As28 1 0.14071000 0.49157300 0.65144200 1 As As29 1 0.49954600 0.86661100 0.84049800 1 As As30 1 0.50045400 0.13338900 0.15950200 1 " 686764,mp-686764,False,0.23764156666666691,-0.24540264888888863,2003,"# generated using pymatgen data_Ca5FePb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.60005431 _cell_length_b 9.60005431 _cell_length_c 6.69487700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000214 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5FePb3 _chemical_formula_sum 'Ca10 Fe2 Pb6' _cell_volume 534.34359098 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.72867100 0.72867100 0.25000000 1 Ca Ca1 1 0.33333300 0.66666700 0.50000000 1 Ca Ca2 1 0.72867100 0.00000000 0.75000000 1 Ca Ca3 1 0.66666700 0.33333300 0.50000000 1 Ca Ca4 1 0.00000000 0.72867100 0.75000000 1 Ca Ca5 1 0.00000000 0.27132900 0.25000000 1 Ca Ca6 1 0.27132900 0.27132900 0.75000000 1 Ca Ca7 1 0.27132900 0.00000000 0.25000000 1 Ca Ca8 1 0.33333300 0.66666700 0.00000000 1 Ca Ca9 1 0.66666700 0.33333300 0.00000000 1 Fe Fe10 1 0.00000000 0.00000000 0.00000000 1 Fe Fe11 1 0.00000000 0.00000000 0.50000000 1 Pb Pb12 1 0.61685400 0.00000000 0.25000000 1 Pb Pb13 1 0.61685400 0.61685400 0.75000000 1 Pb Pb14 1 0.00000000 0.61685400 0.25000000 1 Pb Pb15 1 0.38314600 0.38314600 0.25000000 1 Pb Pb16 1 0.00000000 0.38314600 0.75000000 1 Pb Pb17 1 0.38314600 0.00000000 0.75000000 1 " 630303,mp-630303,False,0.17273019277777912,-0.8382778391666671,2003,"# generated using pymatgen data_RhC2IO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.72047700 _cell_length_b 9.53865500 _cell_length_c 14.11290824 _cell_angle_alpha 53.94979860 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RhC2IO2 _chemical_formula_sum 'Rh8 C16 I8 O16' _cell_volume 1057.96709859 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rh Rh0 1 0.78996000 0.78949300 0.31268700 1 Rh Rh1 1 0.44147600 0.77244000 0.36935800 1 Rh Rh2 1 0.71004000 0.78949300 0.81268700 1 Rh Rh3 1 0.21004000 0.21050700 0.68731300 1 Rh Rh4 1 0.94147600 0.22756000 0.13064200 1 Rh Rh5 1 0.28996000 0.21050700 0.18731300 1 Rh Rh6 1 0.05852400 0.77244000 0.86935800 1 Rh Rh7 1 0.55852400 0.22756000 0.63064200 1 C C8 1 0.64380700 0.27469000 0.49715600 1 C C9 1 0.69044000 0.35498000 0.64529400 1 C C10 1 0.35619300 0.72531000 0.50284400 1 C C11 1 0.14380700 0.72531000 0.00284400 1 C C12 1 0.93099300 0.72802800 0.41925100 1 C C13 1 0.56900700 0.72802800 0.91925100 1 C C14 1 0.37642300 0.32514000 0.24088700 1 C C15 1 0.30956000 0.64502000 0.35470600 1 C C16 1 0.19044000 0.64502000 0.85470600 1 C C17 1 0.06900700 0.27197200 0.58074900 1 C C18 1 0.62357700 0.67486000 0.75911300 1 C C19 1 0.85619300 0.27469000 0.99715600 1 C C20 1 0.43099300 0.27197200 0.08074900 1 C C21 1 0.12357700 0.32514000 0.74088700 1 C C22 1 0.80956000 0.35498000 0.14529400 1 C C23 1 0.87642300 0.67486000 0.25911300 1 I I24 1 0.07256600 0.15506100 0.32577800 1 I I25 1 0.42743400 0.15506100 0.82577800 1 I I26 1 0.57256600 0.84493900 0.17422200 1 I I27 1 0.64597400 0.94145600 0.39467700 1 I I28 1 0.92743400 0.84493900 0.67422200 1 I I29 1 0.14597400 0.05854400 0.10532300 1 I I30 1 0.85402600 0.94145600 0.89467700 1 I I31 1 0.35402600 0.05854400 0.60532300 1 O O32 1 0.52036700 0.31893000 0.01396300 1 O O33 1 0.47963300 0.68107000 0.98603700 1 O O34 1 0.72569800 0.43553200 0.15175100 1 O O35 1 0.97963300 0.31893000 0.51396300 1 O O36 1 0.79924400 0.30373200 0.91507300 1 O O37 1 0.20075600 0.69626800 0.08492700 1 O O38 1 0.22569800 0.56446800 0.34824900 1 O O39 1 0.77430200 0.43553200 0.65175100 1 O O40 1 0.29924400 0.69626800 0.58492700 1 O O41 1 0.56873800 0.60150900 0.72722600 1 O O42 1 0.27430200 0.56446800 0.84824900 1 O O43 1 0.70075600 0.30373200 0.41507300 1 O O44 1 0.02036700 0.68107000 0.48603700 1 O O45 1 0.06873800 0.39849100 0.77277400 1 O O46 1 0.93126200 0.60150900 0.22722600 1 O O47 1 0.43126200 0.39849100 0.27277400 1 " 556034,mp-556034,False,0.015248355000000657,-1.7548756449999996,2003,"# generated using pymatgen data_CO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91528400 _cell_length_b 5.41288700 _cell_length_c 7.23238500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CO2 _chemical_formula_sum 'C4 O8' _cell_volume 192.42394475 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.50000000 0.75000000 0.85999200 1 C C1 1 0.00000000 0.75000000 0.35999200 1 C C2 1 0.00000000 0.25000000 0.64000800 1 C C3 1 0.50000000 0.25000000 0.14000800 1 O O4 1 0.69476400 0.12404200 0.13915600 1 O O5 1 0.30523600 0.37595800 0.13915600 1 O O6 1 0.80523600 0.12404200 0.63915600 1 O O7 1 0.19476400 0.87595800 0.36084400 1 O O8 1 0.19476400 0.37595800 0.63915600 1 O O9 1 0.80523600 0.62404200 0.36084400 1 O O10 1 0.69476400 0.62404200 0.86084400 1 O O11 1 0.30523600 0.87595800 0.86084400 1 " 556036,mp-556036,False,0.002015601485531704,-3.4865797763043482,2003,"# generated using pymatgen data_Ba3Al2Cu2F16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39476300 _cell_length_b 7.49518100 _cell_length_c 16.24353714 _cell_angle_alpha 83.31324516 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3Al2Cu2F16 _chemical_formula_sum 'Ba6 Al4 Cu4 F32' _cell_volume 652.33511890 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.74098800 0.30845400 0.18468100 1 Ba Ba1 1 0.25894500 0.83795000 0.11451300 1 Ba Ba2 1 0.75894500 0.16205000 0.88548700 1 Ba Ba3 1 0.24098800 0.69154600 0.81531900 1 Ba Ba4 1 0.68849700 0.25312000 0.46971600 1 Ba Ba5 1 0.18849700 0.74688000 0.53028400 1 Al Al6 1 0.17942900 0.07946000 0.34043100 1 Al Al7 1 0.23426600 0.33071500 0.02463200 1 Al Al8 1 0.73426600 0.66928500 0.97536800 1 Al Al9 1 0.67942900 0.92054000 0.65956900 1 Cu Cu10 1 0.21159100 0.21583600 0.69563300 1 Cu Cu11 1 0.68876700 0.43650200 0.67045400 1 Cu Cu12 1 0.71159100 0.78416400 0.30436700 1 Cu Cu13 1 0.18876700 0.56349800 0.32954600 1 F F14 1 0.51108600 0.36702200 0.76951700 1 F F15 1 0.19853300 0.09954800 0.45318700 1 F F16 1 0.33117300 0.86309100 0.36265100 1 F F17 1 0.96103000 0.79321400 0.67741800 1 F F18 1 0.49997200 0.59409400 0.26413200 1 F F19 1 0.22043600 0.30149900 0.91682100 1 F F20 1 0.46103000 0.20678600 0.32258200 1 F F21 1 0.74686000 0.59991200 0.87325900 1 F F22 1 0.99804800 0.81575900 0.95559700 1 F F23 1 0.24686000 0.40008800 0.12674100 1 F F24 1 0.69853300 0.90045200 0.54681300 1 F F25 1 0.94280800 0.47279300 0.00795300 1 F F26 1 0.12860900 0.05343900 0.79097000 1 F F27 1 0.72043600 0.69850100 0.08317900 1 F F28 1 0.87432000 0.96510500 0.36498600 1 F F29 1 0.49804800 0.18424100 0.04440300 1 F F30 1 0.99616700 0.28950700 0.32945600 1 F F31 1 0.34040000 0.50023700 0.43348700 1 F F32 1 0.44280800 0.52720700 0.99204700 1 F F33 1 0.01108600 0.63297800 0.23048300 1 F F34 1 0.83117300 0.13690900 0.63734900 1 F F35 1 0.99997200 0.40590600 0.73586800 1 F F36 1 0.12965600 0.05853600 0.23241400 1 F F37 1 0.36761000 0.38969500 0.61138600 1 F F38 1 0.02320700 0.14620100 0.05337000 1 F F39 1 0.52320700 0.85379900 0.94663000 1 F F40 1 0.49616700 0.71049300 0.67054400 1 F F41 1 0.84040000 0.49976300 0.56651300 1 F F42 1 0.62965600 0.94146400 0.76758600 1 F F43 1 0.86761000 0.61030500 0.38861400 1 F F44 1 0.37432000 0.03489500 0.63501400 1 F F45 1 0.62860900 0.94656100 0.20903000 1 " 630711,mp-630711,False,0.0,-1.7330015243472903,2003,"# generated using pymatgen data_CsGdSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44278800 _cell_length_b 6.76746200 _cell_length_c 17.98275800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGdSiS4 _chemical_formula_sum 'Cs4 Gd4 Si4 S16' _cell_volume 784.07203934 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.49928500 0.49281100 0.46726200 1 Cs Cs1 1 0.00071500 0.50718900 0.96726200 1 Cs Cs2 1 0.99928500 0.00718900 0.53273800 1 Cs Cs3 1 0.50071500 0.99281100 0.03273800 1 Gd Gd4 1 0.79175000 0.02103400 0.27189200 1 Gd Gd5 1 0.20825000 0.52103400 0.22810800 1 Gd Gd6 1 0.29175000 0.47896500 0.72810800 1 Gd Gd7 1 0.70825000 0.97896600 0.77189200 1 Si Si8 1 0.71011300 0.48301900 0.16746500 1 Si Si9 1 0.21011300 0.01698100 0.83253500 1 Si Si10 1 0.28988700 0.98301900 0.33253500 1 Si Si11 1 0.78988700 0.51698100 0.66746500 1 S S12 1 0.39375000 0.75408500 0.84413200 1 S S13 1 0.56947300 0.74716600 0.64667800 1 S S14 1 0.38975400 0.92821300 0.22127000 1 S S15 1 0.05178200 0.51199400 0.59665200 1 S S16 1 0.61024600 0.42821300 0.27873000 1 S S17 1 0.11024600 0.07178700 0.72127000 1 S S18 1 0.10625000 0.24591500 0.34413200 1 S S19 1 0.89375000 0.74591500 0.15586800 1 S S20 1 0.06947300 0.75283400 0.35332200 1 S S21 1 0.94821800 0.01199400 0.90334800 1 S S22 1 0.43052700 0.24716600 0.85332200 1 S S23 1 0.93052700 0.25283400 0.14667800 1 S S24 1 0.88975400 0.57178700 0.77873000 1 S S25 1 0.55178200 0.98800600 0.40334800 1 S S26 1 0.60625000 0.25408500 0.65586800 1 S S27 1 0.44821800 0.48800600 0.09665200 1 " 672253,mp-672253,False,0.02378231895833327,-0.6239872139062497,2003,"# generated using pymatgen data_CuHgSCl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09464700 _cell_length_b 9.03609900 _cell_length_c 10.15795500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHgSCl _chemical_formula_sum 'Cu4 Hg4 S4 Cl4' _cell_volume 375.84063407 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.22935400 0.91478400 1 Cu Cu1 1 0.00000000 0.77064600 0.41478400 1 Cu Cu2 1 0.00000000 0.77064600 0.08521600 1 Cu Cu3 1 0.00000000 0.22935400 0.58521600 1 Hg Hg4 1 0.50000000 0.20451400 0.25000000 1 Hg Hg5 1 0.50000000 0.50000000 0.50000000 1 Hg Hg6 1 0.50000000 0.79548600 0.75000000 1 Hg Hg7 1 0.50000000 0.50000000 0.00000000 1 S S8 1 0.50000000 0.76658700 0.99007000 1 S S9 1 0.50000000 0.76658700 0.50993000 1 S S10 1 0.50000000 0.23341300 0.00993000 1 S S11 1 0.50000000 0.23341300 0.49007000 1 Cl Cl12 1 0.00000000 0.04164800 0.75000000 1 Cl Cl13 1 0.00000000 0.95835200 0.25000000 1 Cl Cl14 1 0.00000000 0.55855100 0.25000000 1 Cl Cl15 1 0.00000000 0.44144900 0.75000000 1 " 1078868,mp-1078868,False,0.0,-2.871484649833333,2003,"# generated using pymatgen data_Sr2MgReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65162841 _cell_length_b 5.65162841 _cell_length_c 5.65162841 _cell_angle_alpha 120.36240494 _cell_angle_beta 120.36240494 _cell_angle_gamma 89.37343406 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgReO6 _chemical_formula_sum 'Sr2 Mg1 Re1 O6' _cell_volume 126.93814786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.75000000 0.50000000 1 Sr Sr1 1 0.75000000 0.25000000 0.50000000 1 Mg Mg2 1 0.50000000 0.50000000 0.00000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.24244400 0.24244400 0.00000000 1 O O5 1 0.75755600 0.75755600 0.00000000 1 O O6 1 0.72615600 0.79095600 0.51711300 1 O O7 1 0.27384400 0.20904400 0.48288700 1 O O8 1 0.79095600 0.27384400 0.06480000 1 O O9 1 0.20904400 0.72615600 0.93520000 1 " 30919,mp-30919,False,0.0,-0.530661472499999,2003,"# generated using pymatgen data_LaGa6Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43722600 _cell_length_b 4.43722600 _cell_length_c 7.96283500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGa6Pd _chemical_formula_sum 'La1 Ga6 Pd1' _cell_volume 156.78005586 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.50000000 0.00000000 0.67095100 1 Ga Ga2 1 0.00000000 0.50000000 0.67095100 1 Ga Ga3 1 0.50000000 0.50000000 0.15296300 1 Ga Ga4 1 0.50000000 0.50000000 0.84703700 1 Ga Ga5 1 0.00000000 0.50000000 0.32904900 1 Ga Ga6 1 0.50000000 0.00000000 0.32904900 1 Pd Pd7 1 0.00000000 0.00000000 0.50000000 1 " 697873,mp-697873,False,0.2039308612500017,-1.1635666407142853,2003,"# generated using pymatgen data_SnHC2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63613161 _cell_length_b 7.63613161 _cell_length_c 8.46291473 _cell_angle_alpha 63.02050577 _cell_angle_beta 63.02050577 _cell_angle_gamma 62.83430207 _symmetry_Int_Tables_number 1 _chemical_formula_structural SnHC2O3 _chemical_formula_sum 'Sn4 H4 C8 O12' _cell_volume 371.86382957 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.19615300 0.19615300 0.15479900 1 Sn Sn1 1 0.80384700 0.80384700 0.84520100 1 Sn Sn2 1 0.29004900 0.70995100 0.00000000 1 Sn Sn3 1 0.70995100 0.29004900 0.00000000 1 H H4 1 0.01096500 0.21856700 0.53954900 1 H H5 1 0.21856700 0.01096500 0.53954900 1 H H6 1 0.98903500 0.78143300 0.46045100 1 H H7 1 0.78143300 0.98903500 0.46045100 1 C C8 1 0.77572900 0.59169400 0.32185000 1 C C9 1 0.59169400 0.77572900 0.32185000 1 C C10 1 0.22427100 0.40830600 0.67815000 1 C C11 1 0.40830600 0.22427100 0.67815000 1 C C12 1 0.71010400 0.52493100 0.52732100 1 C C13 1 0.52493100 0.71010400 0.52732100 1 C C14 1 0.28989600 0.47506900 0.47267900 1 C C15 1 0.47506900 0.28989600 0.47267900 1 O O16 1 0.92598900 0.52655800 0.19231200 1 O O17 1 0.52655800 0.92598900 0.19231200 1 O O18 1 0.07401100 0.47344200 0.80768800 1 O O19 1 0.47344200 0.07401100 0.80768800 1 O O20 1 0.78468500 0.36932800 0.64886100 1 O O21 1 0.36932800 0.78468500 0.64886100 1 O O22 1 0.21531500 0.63067200 0.35113900 1 O O23 1 0.63067200 0.21531500 0.35113900 1 O O24 1 0.15064900 0.15064900 0.46151800 1 O O25 1 0.84935100 0.84935100 0.53848200 1 O O26 1 0.38349700 0.38349700 0.04726600 1 O O27 1 0.61650300 0.61650300 0.95273400 1 " 697882,mp-697882,False,0.005872568009257506,-1.6769272402222217,2003,"# generated using pymatgen data_K2ZnCr4(HO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.89690600 _cell_length_b 7.84235674 _cell_length_c 8.00459985 _cell_angle_alpha 89.32577765 _cell_angle_beta 98.31622806 _cell_angle_gamma 115.88429003 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZnCr4(HO4)4 _chemical_formula_sum 'K2 Zn1 Cr4 H4 O16' _cell_volume 384.77968739 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.70813400 0.26478200 0.82604500 1 K K1 1 0.29186600 0.73521800 0.17395500 1 Zn Zn2 1 0.00000000 0.00000000 0.50000000 1 Cr Cr3 1 0.27605500 0.50615800 0.66700100 1 Cr Cr4 1 0.72394500 0.49384200 0.33299900 1 Cr Cr5 1 0.73970600 0.79457500 0.84335900 1 Cr Cr6 1 0.26029400 0.20542500 0.15664100 1 H H7 1 0.73653600 0.14446400 0.38890300 1 H H8 1 0.26346400 0.85553600 0.61109700 1 H H9 1 0.82657900 0.09194400 0.23554000 1 H H10 1 0.17342100 0.90805600 0.76446000 1 O O11 1 0.15231500 0.53664700 0.81297900 1 O O12 1 0.84768500 0.46335300 0.18702100 1 O O13 1 0.84495600 0.71420000 0.41254400 1 O O14 1 0.15504400 0.28580000 0.58745600 1 O O15 1 0.28655400 0.65816200 0.52171200 1 O O16 1 0.71344600 0.34183800 0.47828800 1 O O17 1 0.55023500 0.55844100 0.76225400 1 O O18 1 0.44976500 0.44155900 0.23774600 1 O O19 1 0.96164800 0.78463600 0.93396300 1 O O20 1 0.03835200 0.21536400 0.06603700 1 O O21 1 0.62877100 0.86482200 0.97585200 1 O O22 1 0.37122900 0.13517800 0.02414800 1 O O23 1 0.79345200 0.94017300 0.68645500 1 O O24 1 0.20654800 0.05982700 0.31354500 1 O O25 1 0.75898700 0.04094200 0.33667400 1 O O26 1 0.24101300 0.95905800 0.66332600 1 " 558269,mp-558269,False,0.05217974500000544,-1.8222963044531255,2003,"# generated using pymatgen data_Ce2SiS5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.56266000 _cell_length_b 7.52507200 _cell_length_c 7.83951376 _cell_angle_alpha 78.55466911 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2SiS5 _chemical_formula_sum 'Ce8 Si4 S20' _cell_volume 726.37050432 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.83223300 0.83799900 0.63681200 1 Ce Ce1 1 0.90516900 0.23713400 0.95583700 1 Ce Ce2 1 0.33223300 0.16200100 0.86318800 1 Ce Ce3 1 0.40516900 0.76286600 0.54416300 1 Ce Ce4 1 0.09483100 0.76286600 0.04416300 1 Ce Ce5 1 0.59483100 0.23713400 0.45583700 1 Ce Ce6 1 0.16776700 0.16200100 0.36318800 1 Ce Ce7 1 0.66776700 0.83799900 0.13681200 1 Si Si8 1 0.11750700 0.67010300 0.59561100 1 Si Si9 1 0.61750700 0.32989700 0.90438900 1 Si Si10 1 0.38249300 0.67010300 0.09561100 1 Si Si11 1 0.88249300 0.32989700 0.40438900 1 S S12 1 0.70439500 0.12435900 0.80485700 1 S S13 1 0.97058700 0.17400500 0.61437700 1 S S14 1 0.47058700 0.82599500 0.88562300 1 S S15 1 0.49764800 0.41959700 0.71688100 1 S S16 1 0.02941300 0.82599500 0.38562300 1 S S17 1 0.38121900 0.13825800 0.49950300 1 S S18 1 0.00235200 0.41959700 0.21688100 1 S S19 1 0.11878100 0.13825800 0.99950300 1 S S20 1 0.99764800 0.58040300 0.78311900 1 S S21 1 0.29560500 0.87564100 0.19514300 1 S S22 1 0.88121900 0.86174200 0.00049700 1 S S23 1 0.72942100 0.52665500 0.94841700 1 S S24 1 0.61878100 0.86174200 0.50049700 1 S S25 1 0.27057900 0.47334500 0.05158300 1 S S26 1 0.79560500 0.12435900 0.30485700 1 S S27 1 0.77057900 0.52665500 0.44841700 1 S S28 1 0.50235200 0.58040300 0.28311900 1 S S29 1 0.22942100 0.47334500 0.55158300 1 S S30 1 0.52941300 0.17400500 0.11437700 1 S S31 1 0.20439500 0.87564100 0.69514300 1 " 697888,mp-697888,False,0.0,-1.4731060283047868,2003,"# generated using pymatgen data_Na2CdH4(SeO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.59348000 _cell_length_b 5.92411800 _cell_length_c 6.09664807 _cell_angle_alpha 73.46151141 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CdH4(SeO5)2 _chemical_formula_sum 'Na4 Cd2 H8 Se4 O20' _cell_volume 470.64767749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.62163000 0.25194600 0.57722700 1 Na Na1 1 0.12163000 0.24805400 0.42277300 1 Na Na2 1 0.37837000 0.74805400 0.42277300 1 Na Na3 1 0.87837000 0.75194600 0.57722700 1 Cd Cd4 1 0.50000000 0.50000000 0.00000000 1 Cd Cd5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.70699900 0.49664800 0.90081900 1 H H7 1 0.20699900 0.00335200 0.09918100 1 H H8 1 0.29300100 0.50335200 0.09918100 1 H H9 1 0.79300100 0.99664800 0.90081900 1 H H10 1 0.65706800 0.67620900 0.68524800 1 H H11 1 0.15706800 0.82379100 0.31475200 1 H H12 1 0.34293200 0.32379100 0.31475200 1 H H13 1 0.84293200 0.17620900 0.68524800 1 Se Se14 1 0.61955000 0.92551400 0.23607100 1 Se Se15 1 0.11955000 0.57448600 0.76392900 1 Se Se16 1 0.38045000 0.07448600 0.76392900 1 Se Se17 1 0.88045000 0.42551400 0.23607100 1 O O18 1 0.67342900 0.98788500 0.98076200 1 O O19 1 0.17342900 0.51211500 0.01923800 1 O O20 1 0.32657100 0.01211500 0.01923800 1 O O21 1 0.82657100 0.48788500 0.98076200 1 O O22 1 0.55551200 0.67100700 0.28793600 1 O O23 1 0.05551200 0.82899300 0.71206400 1 O O24 1 0.44448800 0.32899300 0.71206400 1 O O25 1 0.94448800 0.17100700 0.28793600 1 O O26 1 0.54025100 0.14029900 0.25207900 1 O O27 1 0.04025100 0.35970100 0.74792100 1 O O28 1 0.45974900 0.85970100 0.74792100 1 O O29 1 0.95974900 0.64029900 0.25207900 1 O O30 1 0.69895000 0.90391500 0.45115700 1 O O31 1 0.19895000 0.59608500 0.54884300 1 O O32 1 0.30105000 0.09608500 0.54884300 1 O O33 1 0.80105000 0.40391500 0.45115700 1 O O34 1 0.64648700 0.52220000 0.80368300 1 O O35 1 0.14648700 0.97780000 0.19631700 1 O O36 1 0.35351300 0.47780000 0.19631700 1 O O37 1 0.85351300 0.02220000 0.80368300 1 " 555752,mp-555752,False,0.002390892361113117,-1.9433588409195406,2003,"# generated using pymatgen data_NaFe2(MoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06529000 _cell_length_b 7.06702335 _cell_length_c 11.35537445 _cell_angle_alpha 80.04710605 _cell_angle_beta 84.03157569 _cell_angle_gamma 80.88676189 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFe2(MoO4)3 _chemical_formula_sum 'Na2 Fe4 Mo6 O24' _cell_volume 549.68492299 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.14517000 0.40841300 0.17435300 1 Na Na1 1 0.85483000 0.59158700 0.82564700 1 Fe Fe2 1 0.81373200 0.16923900 0.50950800 1 Fe Fe3 1 0.77167800 0.77839800 0.11568700 1 Fe Fe4 1 0.22832200 0.22160200 0.88431300 1 Fe Fe5 1 0.18626800 0.83076100 0.49049200 1 Mo Mo6 1 0.27397900 0.29525700 0.54700200 1 Mo Mo7 1 0.72602100 0.70474300 0.45299800 1 Mo Mo8 1 0.29554700 0.71408400 0.81140200 1 Mo Mo9 1 0.70445300 0.28591600 0.18859800 1 Mo Mo10 1 0.24149200 0.90049900 0.14693500 1 Mo Mo11 1 0.75850800 0.09950100 0.85306500 1 O O12 1 0.20804100 0.53651300 0.47206600 1 O O13 1 0.87538000 0.86739900 0.49498500 1 O O14 1 0.48447900 0.78904000 0.49501800 1 O O15 1 0.81135300 0.85199600 0.93278100 1 O O16 1 0.54149800 0.65514500 0.77177200 1 O O17 1 0.24852100 0.29203800 0.70798300 1 O O18 1 0.16297900 0.76255800 0.68167800 1 O O19 1 0.83702100 0.23744200 0.31832200 1 O O20 1 0.45850200 0.34485500 0.22822800 1 O O21 1 0.12462000 0.13260100 0.50501500 1 O O22 1 0.51655800 0.20506500 0.89182500 1 O O23 1 0.79900100 0.49476900 0.09405000 1 O O24 1 0.79195900 0.46348700 0.52793400 1 O O25 1 0.20099900 0.50523100 0.90595000 1 O O26 1 0.75147900 0.70796200 0.29201700 1 O O27 1 0.77931800 0.08118700 0.69968500 1 O O28 1 0.25597300 0.93198500 0.88287600 1 O O29 1 0.06758600 0.74695900 0.12590300 1 O O30 1 0.93241400 0.25304100 0.87409700 1 O O31 1 0.18864700 0.14800400 0.06721900 1 O O32 1 0.74402700 0.06801500 0.11712400 1 O O33 1 0.48344200 0.79493500 0.10817500 1 O O34 1 0.51552100 0.21096000 0.50498200 1 O O35 1 0.22068200 0.91881300 0.30031500 1 " 30909,mp-30909,False,0.0,-0.7830973839999998,2003,"# generated using pymatgen data_Sm(GaPd)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04766115 _cell_length_b 6.04766115 _cell_length_c 6.04766115 _cell_angle_alpha 138.54334114 _cell_angle_beta 138.54334114 _cell_angle_gamma 60.07185726 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm(GaPd)2 _chemical_formula_sum 'Sm1 Ga2 Pd2' _cell_volume 95.95074488 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.62152800 0.62152800 0.00000000 1 Ga Ga2 1 0.37847200 0.37847200 0.00000000 1 Pd Pd3 1 0.75000000 0.25000000 0.50000000 1 Pd Pd4 1 0.25000000 0.75000000 0.50000000 1 " 20624,mp-20624,False,0.0,-0.45596744045454524,2003,"# generated using pymatgen data_La2(Zn2Ge)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.74185516 _cell_length_b 7.74185516 _cell_length_c 4.16372000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999283 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2(Zn2Ge)3 _chemical_formula_sum 'La2 Zn6 Ge3' _cell_volume 216.12363519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.66666700 0.33333300 0.00000000 1 La La1 1 0.33333300 0.66666700 0.00000000 1 Zn Zn2 1 0.71127800 0.00000000 0.50000000 1 Zn Zn3 1 0.00000000 0.71127800 0.50000000 1 Zn Zn4 1 0.18856900 0.00000000 0.00000000 1 Zn Zn5 1 0.81143100 0.81143100 0.00000000 1 Zn Zn6 1 0.28872200 0.28872200 0.50000000 1 Zn Zn7 1 0.00000000 0.18856900 0.00000000 1 Ge Ge8 1 0.37958100 0.00000000 0.50000000 1 Ge Ge9 1 0.62041900 0.62041900 0.50000000 1 Ge Ge10 1 0.00000000 0.37958100 0.50000000 1 " 1636,mp-1636,False,0.09241859353448234,0.029241506551723973,2003,"# generated using pymatgen data_Mn3Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81338200 _cell_length_b 3.81338200 _cell_length_c 3.81338200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3Sb _chemical_formula_sum 'Mn3 Sb1' _cell_volume 55.45375212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.50000000 0.50000000 1 Mn Mn1 1 0.50000000 0.50000000 0.00000000 1 Mn Mn2 1 0.50000000 0.00000000 0.50000000 1 Sb Sb3 1 0.00000000 0.00000000 0.00000000 1 " 30908,mp-30908,False,0.0,-0.34090790971354146,2003,"# generated using pymatgen data_Ag3PSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93602300 _cell_length_b 7.26074000 _cell_length_c 8.21614000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag3PSe4 _chemical_formula_sum 'Ag6 P2 Se8' _cell_volume 413.77023007 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.01413200 0.81221900 0.73852200 1 Ag Ag1 1 0.51413200 0.18778100 0.76147800 1 Ag Ag2 1 0.51413200 0.18778100 0.23852200 1 Ag Ag3 1 0.01413200 0.81221900 0.26147800 1 Ag Ag4 1 0.98384900 0.35602700 0.00000000 1 Ag Ag5 1 0.48384900 0.64397300 0.50000000 1 P P6 1 0.99577300 0.31721700 0.50000000 1 P P7 1 0.49577300 0.68278300 0.00000000 1 Se Se8 1 0.89226600 0.16514900 0.27413300 1 Se Se9 1 0.39226600 0.83485100 0.22586700 1 Se Se10 1 0.37274300 0.39520900 0.00000000 1 Se Se11 1 0.87274300 0.60479100 0.50000000 1 Se Se12 1 0.39226600 0.83485100 0.77413300 1 Se Se13 1 0.89226600 0.16514900 0.72586700 1 Se Se14 1 0.32093100 0.31050700 0.50000000 1 Se Se15 1 0.82093100 0.68949300 0.00000000 1 " 556102,mp-556102,False,0.0,-2.6200394552068977,2003,"# generated using pymatgen data_Na2U(WO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82530300 _cell_length_b 7.66599320 _cell_length_c 8.63356395 _cell_angle_alpha 89.92126981 _cell_angle_beta 93.00736441 _cell_angle_gamma 106.55327304 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2U(WO5)2 _chemical_formula_sum 'Na4 U2 W4 O20' _cell_volume 432.36988429 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.40099100 0.09518200 0.79933200 1 Na Na1 1 0.58667900 0.39373200 0.20800800 1 Na Na2 1 0.59900900 0.90481800 0.20066800 1 Na Na3 1 0.41332100 0.60626800 0.79199200 1 U U4 1 0.00622800 0.75077100 0.02191400 1 U U5 1 0.99377200 0.24922900 0.97808600 1 W W6 1 0.84242500 0.96002500 0.63773200 1 W W7 1 0.84020300 0.45802800 0.63682300 1 W W8 1 0.15757500 0.03997500 0.36226800 1 W W9 1 0.15979700 0.54197200 0.36317700 1 O O10 1 0.90761200 0.22648500 0.68706300 1 O O11 1 0.42146000 0.62487600 0.31745300 1 O O12 1 0.83155600 0.98456400 0.42353800 1 O O13 1 0.72444400 0.67865700 0.04205800 1 O O14 1 0.09238800 0.77351500 0.31293700 1 O O15 1 0.84002200 0.70885900 0.63591100 1 O O16 1 0.15997800 0.29114100 0.36408900 1 O O17 1 0.16879900 0.56852100 0.57779200 1 O O18 1 0.28626900 0.82106500 0.99544000 1 O O19 1 0.98130800 0.97303600 0.85241000 1 O O20 1 0.27555600 0.32134300 0.95794200 1 O O21 1 0.97625300 0.51571400 0.85239700 1 O O22 1 0.71373100 0.17893500 0.00456000 1 O O23 1 0.57854000 0.37512400 0.68254700 1 O O24 1 0.83120100 0.43147900 0.42220800 1 O O25 1 0.58245700 0.91029400 0.68869500 1 O O26 1 0.01869200 0.02696400 0.14759000 1 O O27 1 0.16844400 0.01543600 0.57646200 1 O O28 1 0.02374700 0.48428600 0.14760300 1 O O29 1 0.41754300 0.08970600 0.31130500 1 " 30910,mp-30910,False,0.0,-0.18539075416666662,2003,"# generated using pymatgen data_Mg2Ga5Cu6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29813700 _cell_length_b 8.29813700 _cell_length_c 8.29813700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg2Ga5Cu6 _chemical_formula_sum 'Mg6 Ga15 Cu18' _cell_volume 571.40206021 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.81884100 0.00000000 0.50000000 1 Mg Mg1 1 0.00000000 0.50000000 0.81884100 1 Mg Mg2 1 0.50000000 0.81884100 0.00000000 1 Mg Mg3 1 0.00000000 0.50000000 0.18115900 1 Mg Mg4 1 0.50000000 0.18115900 0.00000000 1 Mg Mg5 1 0.18115900 0.00000000 0.50000000 1 Ga Ga6 1 0.28199600 0.71800400 0.28199600 1 Ga Ga7 1 0.71800400 0.28199600 0.28199600 1 Ga Ga8 1 0.28199600 0.28199600 0.71800400 1 Ga Ga9 1 0.71800400 0.71800400 0.71800400 1 Ga Ga10 1 0.71800400 0.28199600 0.71800400 1 Ga Ga11 1 0.28199600 0.71800400 0.71800400 1 Ga Ga12 1 0.71800400 0.71800400 0.28199600 1 Ga Ga13 1 0.28199600 0.28199600 0.28199600 1 Ga Ga14 1 0.66342000 0.50000000 0.00000000 1 Ga Ga15 1 0.50000000 0.00000000 0.66342000 1 Ga Ga16 1 0.00000000 0.66342000 0.50000000 1 Ga Ga17 1 0.50000000 0.00000000 0.33658000 1 Ga Ga18 1 0.00000000 0.33658000 0.50000000 1 Ga Ga19 1 0.33658000 0.50000000 0.00000000 1 Ga Ga20 1 0.00000000 0.00000000 0.00000000 1 Cu Cu21 1 0.00000000 0.83632300 0.25772100 1 Cu Cu22 1 0.00000000 0.16367700 0.74227900 1 Cu Cu23 1 0.00000000 0.83632300 0.74227900 1 Cu Cu24 1 0.16367700 0.74227900 0.00000000 1 Cu Cu25 1 0.74227900 0.00000000 0.83632300 1 Cu Cu26 1 0.74227900 0.00000000 0.16367700 1 Cu Cu27 1 0.83632300 0.25772100 0.00000000 1 Cu Cu28 1 0.25772100 0.00000000 0.83632300 1 Cu Cu29 1 0.83632300 0.74227900 0.00000000 1 Cu Cu30 1 0.27509700 0.50000000 0.50000000 1 Cu Cu31 1 0.50000000 0.27509700 0.50000000 1 Cu Cu32 1 0.50000000 0.50000000 0.27509700 1 Cu Cu33 1 0.50000000 0.72490300 0.50000000 1 Cu Cu34 1 0.50000000 0.50000000 0.72490300 1 Cu Cu35 1 0.72490300 0.50000000 0.50000000 1 Cu Cu36 1 0.00000000 0.16367700 0.25772100 1 Cu Cu37 1 0.25772100 0.00000000 0.16367700 1 Cu Cu38 1 0.16367700 0.25772100 0.00000000 1 " 30931,mp-30931,False,0.0,-1.1678146903424325,2003,"# generated using pymatgen data_Na4SiSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21566900 _cell_length_b 9.31342100 _cell_length_c 14.44585700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4SiSe4 _chemical_formula_sum 'Na16 Si4 Se16' _cell_volume 970.79861793 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.00000000 0.50000000 1 Na Na2 1 0.00000000 0.50000000 0.00000000 1 Na Na3 1 0.50000000 0.50000000 0.50000000 1 Na Na4 1 0.99662300 0.75000000 0.45446000 1 Na Na5 1 0.49662300 0.25000000 0.04554000 1 Na Na6 1 0.00337700 0.25000000 0.54554000 1 Na Na7 1 0.50337700 0.75000000 0.95446000 1 Na Na8 1 0.85973700 0.05165200 0.26728300 1 Na Na9 1 0.35973700 0.94834800 0.23271700 1 Na Na10 1 0.14026300 0.55165200 0.73271700 1 Na Na11 1 0.64026300 0.44834800 0.76728300 1 Na Na12 1 0.14026300 0.94834800 0.73271700 1 Na Na13 1 0.64026300 0.05165200 0.76728300 1 Na Na14 1 0.85973700 0.44834800 0.26728300 1 Na Na15 1 0.35973700 0.55165200 0.23271700 1 Si Si16 1 0.77989700 0.75000000 0.16493600 1 Si Si17 1 0.27989700 0.25000000 0.33506400 1 Si Si18 1 0.22010300 0.25000000 0.83506400 1 Si Si19 1 0.72010300 0.75000000 0.66493600 1 Se Se20 1 0.65736400 0.54890800 0.09554100 1 Se Se21 1 0.15736400 0.45109200 0.40445900 1 Se Se22 1 0.34263600 0.04890800 0.90445900 1 Se Se23 1 0.84263600 0.95109200 0.59554100 1 Se Se24 1 0.34263600 0.45109200 0.90445900 1 Se Se25 1 0.84263600 0.54890800 0.59554100 1 Se Se26 1 0.65736400 0.95109200 0.09554100 1 Se Se27 1 0.15736400 0.04890800 0.40445900 1 Se Se28 1 0.68473600 0.75000000 0.31739200 1 Se Se29 1 0.18473600 0.25000000 0.18260800 1 Se Se30 1 0.31526400 0.25000000 0.68260800 1 Se Se31 1 0.81526400 0.75000000 0.81739200 1 Se Se32 1 0.09441400 0.75000000 0.13918200 1 Se Se33 1 0.59441400 0.25000000 0.36081800 1 Se Se34 1 0.90558600 0.25000000 0.86081800 1 Se Se35 1 0.40558600 0.75000000 0.63918200 1 " 1079778,mp-1079778,False,0.003097946749999636,-2.680852436333334,2003,"# generated using pymatgen data_Sr2ZnWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71701508 _cell_length_b 5.71701508 _cell_length_c 5.71701508 _cell_angle_alpha 120.63171866 _cell_angle_beta 120.63171866 _cell_angle_gamma 88.90926997 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ZnWO6 _chemical_formula_sum 'Sr2 Zn1 W1 O6' _cell_volume 130.84011649 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.75000000 0.50000000 1 Sr Sr1 1 0.75000000 0.25000000 0.50000000 1 Zn Zn2 1 0.50000000 0.50000000 0.00000000 1 W W3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.80530000 0.71519000 0.52048900 1 O O5 1 0.19470000 0.28481000 0.47951100 1 O O6 1 0.71519000 0.19470000 0.90989000 1 O O7 1 0.28481000 0.80530000 0.09011000 1 O O8 1 0.23937600 0.23937600 0.00000000 1 O O9 1 0.76062400 0.76062400 0.00000000 1 " 555988,mp-555988,False,0.0,-2.2316344211912233,2003,"# generated using pymatgen data_Na4UCr3O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.33493000 _cell_length_b 8.64439833 _cell_length_c 11.63134866 _cell_angle_alpha 80.07166195 _cell_angle_beta 78.74312190 _cell_angle_gamma 69.08004334 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na4UCr3O14 _chemical_formula_sum 'Na8 U2 Cr6 O28' _cell_volume 671.36929470 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.77726700 0.53609700 0.78772100 1 Na Na1 1 0.22273300 0.46390300 0.21227900 1 Na Na2 1 0.04397000 0.90851800 0.67385500 1 Na Na3 1 0.66076700 0.14896100 0.95611200 1 Na Na4 1 0.33923300 0.85103900 0.04388800 1 Na Na5 1 0.73618500 0.77917900 0.48456700 1 Na Na6 1 0.95603000 0.09148200 0.32614500 1 Na Na7 1 0.26381500 0.22082100 0.51543300 1 U U8 1 0.31894300 0.38110300 0.76676900 1 U U9 1 0.68105700 0.61889700 0.23323100 1 Cr Cr10 1 0.51764400 0.92229700 0.74122200 1 Cr Cr11 1 0.98351600 0.73440400 0.95494100 1 Cr Cr12 1 0.25386800 0.66095800 0.47456300 1 Cr Cr13 1 0.48235600 0.07770300 0.25877800 1 Cr Cr14 1 0.01648400 0.26559600 0.04505900 1 Cr Cr15 1 0.74613200 0.33904200 0.52543700 1 O O16 1 0.23175000 0.27331900 0.96525100 1 O O17 1 0.76907000 0.49519000 0.57651500 1 O O18 1 0.94222400 0.40205400 0.14840500 1 O O19 1 0.46664700 0.78720800 0.84884100 1 O O20 1 0.93540200 0.16969100 0.55051800 1 O O21 1 0.06459800 0.83030900 0.44948200 1 O O22 1 0.05777600 0.59794600 0.85159500 1 O O23 1 0.13029700 0.33307400 0.71146000 1 O O24 1 0.74726900 0.83381900 0.67706700 1 O O25 1 0.53311300 0.30651100 0.59241700 1 O O26 1 0.25565900 0.62299700 0.62212200 1 O O27 1 0.14822900 0.68426300 0.04358300 1 O O28 1 0.74434100 0.37700300 0.37787800 1 O O29 1 0.86970300 0.66692600 0.28854000 1 O O30 1 0.46688700 0.69348900 0.40758300 1 O O31 1 0.76825000 0.72668100 0.03474900 1 O O32 1 0.25273100 0.16618100 0.32293300 1 O O33 1 0.49762800 0.09809200 0.79954200 1 O O34 1 0.36537300 0.96646600 0.64312500 1 O O35 1 0.51391000 0.41969800 0.82264800 1 O O36 1 0.63462700 0.03353400 0.35687500 1 O O37 1 0.48609000 0.58030200 0.17735200 1 O O38 1 0.50237200 0.90190800 0.20045800 1 O O39 1 0.04824000 0.07613900 0.11289300 1 O O40 1 0.95176000 0.92386100 0.88710700 1 O O41 1 0.85177100 0.31573700 0.95641700 1 O O42 1 0.53335300 0.21279200 0.15115900 1 O O43 1 0.23093000 0.50481000 0.42348500 1 " 30927,mp-30927,False,0.0,-2.572817385579502,2003,"# generated using pymatgen data_CsAs4F13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72389650 _cell_length_b 7.72389650 _cell_length_c 7.72389650 _cell_angle_alpha 101.35502139 _cell_angle_beta 101.35502139 _cell_angle_gamma 127.31700866 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAs4F13 _chemical_formula_sum 'Cs1 As4 F13' _cell_volume 328.41646836 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.00000000 1 As As1 1 0.78829300 0.46475200 0.28927700 1 As As2 1 0.53524800 0.82452600 0.32354100 1 As As3 1 0.50098500 0.21170700 0.67645900 1 As As4 1 0.17547400 0.49901500 0.71072300 1 F F5 1 0.99265500 0.42842300 0.26966700 1 F F6 1 0.57157700 0.84124300 0.56423200 1 F F7 1 0.27701100 0.00734500 0.43576800 1 F F8 1 0.15875700 0.72298900 0.73033300 1 F F9 1 0.52567500 0.16863200 0.12568500 1 F F10 1 0.75000000 0.25000000 0.50000000 1 F F11 1 0.46846600 0.71389900 0.90930000 1 F F12 1 0.28610100 0.19540100 0.75456600 1 F F13 1 0.44083400 0.53153400 0.24543400 1 F F14 1 0.80459900 0.55916600 0.09070000 1 F F15 1 0.04294700 0.39999000 0.87431500 1 F F16 1 0.60001000 0.47432500 0.64295700 1 F F17 1 0.83136800 0.95705300 0.35704300 1 " 680472,mp-680472,False,0.011535268999996795,-1.1144481702025864,2003,"# generated using pymatgen data_NaMo6Br13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.59774700 _cell_length_b 9.74392106 _cell_length_c 14.93094209 _cell_angle_alpha 96.72876191 _cell_angle_beta 101.50827039 _cell_angle_gamma 115.40017524 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaMo6Br13 _chemical_formula_sum 'Na2 Mo12 Br26' _cell_volume 1203.14159629 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00185200 0.75755000 0.22907300 1 Na Na1 1 0.99814800 0.24245000 0.77092700 1 Mo Mo2 1 0.45975100 0.31816600 0.41643200 1 Mo Mo3 1 0.54024900 0.68183400 0.58356800 1 Mo Mo4 1 0.44880800 0.01051800 0.11524000 1 Mo Mo5 1 0.55119200 0.98948200 0.88476000 1 Mo Mo6 1 0.37272600 0.54106900 0.40494900 1 Mo Mo7 1 0.68239200 0.61594900 0.46179800 1 Mo Mo8 1 0.39952900 0.78132500 0.97634500 1 Mo Mo9 1 0.31760800 0.38405100 0.53820200 1 Mo Mo10 1 0.62727400 0.45893100 0.59505100 1 Mo Mo11 1 0.30552800 0.99344300 0.93952400 1 Mo Mo12 1 0.69447200 0.00655700 0.06047600 1 Mo Mo13 1 0.60047100 0.21867500 0.02365500 1 Br Br14 1 0.84243400 0.21567900 0.96991100 1 Br Br15 1 0.23547700 0.60857300 0.52603300 1 Br Br16 1 0.15756600 0.78432100 0.03008900 1 Br Br17 1 0.76452300 0.39142700 0.47396700 1 Br Br18 1 0.61250100 0.95718600 0.70866300 1 Br Br19 1 0.74001900 0.52477700 0.06130600 1 Br Br20 1 0.15544500 0.24738500 0.36450900 1 Br Br21 1 0.25998100 0.47522300 0.93869400 1 Br Br22 1 0.40714500 0.16502700 0.54942900 1 Br Br23 1 0.38749900 0.04281400 0.29133700 1 Br Br24 1 0.96448800 0.00867400 0.14078900 1 Br Br25 1 0.03551200 0.99132600 0.85921100 1 Br Br26 1 0.74217100 0.23160300 0.19632300 1 Br Br27 1 0.51902500 0.47896200 0.28777300 1 Br Br28 1 0.54099000 0.80053600 0.15026400 1 Br Br29 1 0.94184500 0.78377600 0.41218200 1 Br Br30 1 0.25782900 0.76839700 0.80367700 1 Br Br31 1 0.84455500 0.75261500 0.63549100 1 Br Br32 1 0.64654800 0.78545900 0.92530100 1 Br Br33 1 0.59285500 0.83497300 0.45057100 1 Br Br34 1 0.35345200 0.21454100 0.07469900 1 Br Br35 1 0.81003100 0.41945300 0.73550400 1 Br Br36 1 0.45901000 0.19946400 0.84973600 1 Br Br37 1 0.18996900 0.58054700 0.26449600 1 Br Br38 1 0.05815500 0.21622400 0.58781800 1 Br Br39 1 0.48097500 0.52103800 0.71222700 1 " 20875,mp-20875,False,0.0,-0.7479786166666665,2003,"# generated using pymatgen data_TbInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54497473 _cell_length_b 7.54497473 _cell_length_c 3.96125900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000642 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbInRh _chemical_formula_sum 'Tb3 In3 Rh3' _cell_volume 195.28973759 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.59276500 0.50000000 1 Tb Tb1 1 0.40723500 0.40723500 0.50000000 1 Tb Tb2 1 0.59276500 0.00000000 0.50000000 1 In In3 1 0.74406900 0.74406900 0.00000000 1 In In4 1 0.00000000 0.25593100 0.00000000 1 In In5 1 0.25593100 0.00000000 0.00000000 1 Rh Rh6 1 0.33333300 0.66666700 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.50000000 1 Rh Rh8 1 0.66666700 0.33333300 0.00000000 1 " 1079822,mp-1079822,False,0.009994817000000822,-0.6350589279999994,2003,"# generated using pymatgen data_Hf2InPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52788800 _cell_length_b 7.52788800 _cell_length_c 3.40084100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf2InPd2 _chemical_formula_sum 'Hf4 In2 Pd4' _cell_volume 192.72259103 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.16823300 0.33176700 0.00000000 1 Hf Hf1 1 0.83176700 0.66823300 0.00000000 1 Hf Hf2 1 0.66823300 0.16823300 0.00000000 1 Hf Hf3 1 0.33176700 0.83176700 0.00000000 1 In In4 1 0.00000000 0.00000000 0.50000000 1 In In5 1 0.50000000 0.50000000 0.50000000 1 Pd Pd6 1 0.37028000 0.12972000 0.50000000 1 Pd Pd7 1 0.62972000 0.87028000 0.50000000 1 Pd Pd8 1 0.87028000 0.37028000 0.50000000 1 Pd Pd9 1 0.12972000 0.62972000 0.50000000 1 " 558434,mp-558434,False,0.028001476515155055,-2.3035664613636366,2003,"# generated using pymatgen data_Ca3CuRhO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53169561 _cell_length_b 6.53169561 _cell_length_c 6.46442559 _cell_angle_alpha 89.75179603 _cell_angle_beta 89.75179603 _cell_angle_gamma 91.50864266 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3CuRhO6 _chemical_formula_sum 'Ca6 Cu2 Rh2 O12' _cell_volume 275.69118372 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.23595000 0.38565200 0.37606300 1 Ca Ca1 1 0.38565200 0.23595000 0.87606300 1 Ca Ca2 1 0.09834400 0.90165600 0.25000000 1 Ca Ca3 1 0.76405000 0.61434800 0.62393700 1 Ca Ca4 1 0.90165600 0.09834400 0.75000000 1 Ca Ca5 1 0.61434800 0.76405000 0.12393700 1 Cu Cu6 1 0.31017100 0.68982900 0.75000000 1 Cu Cu7 1 0.68982900 0.31017100 0.25000000 1 Rh Rh8 1 0.00000000 0.50000000 0.00000000 1 Rh Rh9 1 0.50000000 0.00000000 0.50000000 1 O O10 1 0.08001000 0.20863000 0.06558200 1 O O11 1 0.89426100 0.52719100 0.29451800 1 O O12 1 0.20863000 0.08001000 0.56558200 1 O O13 1 0.79137000 0.91999000 0.43441800 1 O O14 1 0.60652500 0.29253700 0.54249700 1 O O15 1 0.29253700 0.60652500 0.04249700 1 O O16 1 0.52719100 0.89426100 0.79451800 1 O O17 1 0.91999000 0.79137000 0.93441800 1 O O18 1 0.10573900 0.47280900 0.70548200 1 O O19 1 0.70746300 0.39347500 0.95750300 1 O O20 1 0.39347500 0.70746300 0.45750300 1 O O21 1 0.47280900 0.10573900 0.20548200 1 " 554763,mp-554763,False,0.036421990729166964,-2.042221710657553,2003,"# generated using pymatgen data_NpAgSeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21154200 _cell_length_b 8.45458556 _cell_length_c 8.45853187 _cell_angle_alpha 89.34535471 _cell_angle_beta 102.64802460 _cell_angle_gamma 102.90715958 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpAgSeO5 _chemical_formula_sum 'Np4 Ag4 Se4 O20' _cell_volume 490.11154655 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.50358600 0.75601700 0.25694400 1 Np Np1 1 0.38696100 0.71780000 0.73729200 1 Np Np2 1 0.61303900 0.28220000 0.26270800 1 Np Np3 1 0.49641400 0.24398300 0.74305600 1 Ag Ag4 1 0.81058100 0.02537800 0.00750000 1 Ag Ag5 1 0.18941900 0.97462200 0.99250000 1 Ag Ag6 1 0.88278000 0.09460500 0.60001300 1 Ag Ag7 1 0.11722000 0.90539500 0.39998700 1 Se Se8 1 0.09426000 0.36875000 0.88302000 1 Se Se9 1 0.90574000 0.63125000 0.11698000 1 Se Se10 1 0.84870900 0.71249400 0.65327000 1 Se Se11 1 0.15129100 0.28750600 0.34673000 1 O O12 1 0.41164300 0.70608600 0.96432600 1 O O13 1 0.14741700 0.74522800 0.17258500 1 O O14 1 0.20452600 0.21457700 0.84070100 1 O O15 1 0.79547400 0.78542300 0.15929900 1 O O16 1 0.36637300 0.73517900 0.50993000 1 O O17 1 0.21910600 0.17290700 0.51517800 1 O O18 1 0.88565900 0.51133100 0.27930600 1 O O19 1 0.52212000 0.98279800 0.22939300 1 O O20 1 0.85258300 0.25477200 0.82741500 1 O O21 1 0.63362700 0.26482100 0.49007000 1 O O22 1 0.26164300 0.20964800 0.21166300 1 O O23 1 0.08759500 0.82034100 0.72075000 1 O O24 1 0.49294100 0.53253100 0.27655100 1 O O25 1 0.47788000 0.01720200 0.77060700 1 O O26 1 0.50705900 0.46746900 0.72344900 1 O O27 1 0.91240500 0.17965900 0.27925000 1 O O28 1 0.58835700 0.29391400 0.03567400 1 O O29 1 0.78089400 0.82709300 0.48482200 1 O O30 1 0.11434100 0.48866900 0.72069400 1 O O31 1 0.73835700 0.79035200 0.78833700 1 " 17465,mp-17465,False,0.0,-2.1084665244407903,2003,"# generated using pymatgen data_Gd2Cu(SeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00755600 _cell_length_b 8.15707500 _cell_length_c 10.89918727 _cell_angle_alpha 70.31418391 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Cu(SeO3)4 _chemical_formula_sum 'Gd4 Cu2 Se8 O24' _cell_volume 586.59771135 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.65662000 0.76003500 0.58718400 1 Gd Gd1 1 0.15662000 0.73996500 0.41281600 1 Gd Gd2 1 0.34338000 0.23996500 0.41281600 1 Gd Gd3 1 0.84338000 0.26003500 0.58718400 1 Cu Cu4 1 0.50000000 0.50000000 0.00000000 1 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1 Se Se6 1 0.82680300 0.13638200 0.31858100 1 Se Se7 1 0.32680300 0.36361800 0.68141900 1 Se Se8 1 0.67229200 0.87903000 0.86424700 1 Se Se9 1 0.17229200 0.62097000 0.13575300 1 Se Se10 1 0.32770800 0.12097000 0.13575300 1 Se Se11 1 0.82770800 0.37903000 0.86424700 1 Se Se12 1 0.67319700 0.63638200 0.31858100 1 Se Se13 1 0.17319700 0.86361800 0.68141900 1 O O14 1 0.34482700 0.91435300 0.55652100 1 O O15 1 0.84482700 0.58564700 0.44347900 1 O O16 1 0.65517300 0.08564700 0.44347900 1 O O17 1 0.15517300 0.41435300 0.55652100 1 O O18 1 0.11093800 0.07225100 0.66348000 1 O O19 1 0.61093800 0.42774900 0.33652000 1 O O20 1 0.88906200 0.92774900 0.33652000 1 O O21 1 0.38906200 0.57225100 0.66348000 1 O O22 1 0.50244300 0.71438400 0.40155200 1 O O23 1 0.00244300 0.78561600 0.59844800 1 O O24 1 0.77909100 0.46996200 0.69998900 1 O O25 1 0.27909100 0.03003800 0.30001100 1 O O26 1 0.22090900 0.53003800 0.30001100 1 O O27 1 0.72090900 0.96996200 0.69998900 1 O O28 1 0.88616000 0.17788200 0.84808800 1 O O29 1 0.38616000 0.32211800 0.15191200 1 O O30 1 0.11384000 0.82211800 0.15191200 1 O O31 1 0.61384000 0.67788200 0.84808800 1 O O32 1 0.89188000 0.82190300 0.94024700 1 O O33 1 0.39188000 0.67809700 0.05975300 1 O O34 1 0.10812000 0.17809700 0.05975300 1 O O35 1 0.60812000 0.32190300 0.94024700 1 O O36 1 0.49755700 0.28561600 0.59844800 1 O O37 1 0.99755700 0.21438400 0.40155200 1 " 555914,mp-555914,False,0.0,-2.934418458138889,2003,"# generated using pymatgen data_K2CaP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.74548200 _cell_length_b 9.93211600 _cell_length_c 14.43303263 _cell_angle_alpha 62.37291702 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2CaP2O7 _chemical_formula_sum 'K8 Ca4 P8 O28' _cell_volume 729.71279674 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.73108300 0.46565200 0.17788200 1 K K1 1 0.23800100 0.98700400 0.14005600 1 K K2 1 0.76891700 0.46565200 0.67788200 1 K K3 1 0.26891700 0.53434800 0.82211800 1 K K4 1 0.26199900 0.98700400 0.64005600 1 K K5 1 0.76199900 0.01299600 0.85994400 1 K K6 1 0.73800100 0.01299600 0.35994400 1 K K7 1 0.23108300 0.53434800 0.32211800 1 Ca Ca8 1 0.23842300 0.73288300 0.51831800 1 Ca Ca9 1 0.26157700 0.73288300 0.01831800 1 Ca Ca10 1 0.76157700 0.26711700 0.48168200 1 Ca Ca11 1 0.73842300 0.26711700 0.98168200 1 P P12 1 0.75516100 0.82816300 0.64144800 1 P P13 1 0.25516100 0.17183700 0.85855200 1 P P14 1 0.78007700 0.67868200 0.87413600 1 P P15 1 0.71992300 0.67868200 0.37413600 1 P P16 1 0.28007700 0.32131800 0.62586400 1 P P17 1 0.21992300 0.32131800 0.12586400 1 P P18 1 0.74483900 0.82816300 0.14144800 1 P P19 1 0.24483900 0.17183700 0.35855200 1 O O20 1 0.60301200 0.69690100 0.94633200 1 O O21 1 0.70400800 0.81738500 0.75768300 1 O O22 1 0.26194200 0.47040800 0.63240600 1 O O23 1 0.10301200 0.30309900 0.55366800 1 O O24 1 0.79599200 0.81738500 0.25768300 1 O O25 1 0.97092400 0.28101900 0.10927900 1 O O26 1 0.20400800 0.18261500 0.74231700 1 O O27 1 0.23676200 0.00007400 0.42963100 1 O O28 1 0.73805800 0.52959200 0.36759400 1 O O29 1 0.45507900 0.24930900 0.37877500 1 O O30 1 0.73676200 0.99992600 0.07036900 1 O O31 1 0.02907600 0.71898100 0.89072100 1 O O32 1 0.89698800 0.69690100 0.44633200 1 O O33 1 0.54492100 0.75069100 0.62122500 1 O O34 1 0.01243800 0.25138200 0.35243800 1 O O35 1 0.48756200 0.25138200 0.85243800 1 O O36 1 0.04492100 0.24930900 0.87877500 1 O O37 1 0.98756200 0.74861800 0.64756200 1 O O38 1 0.29599200 0.18261500 0.24231700 1 O O39 1 0.51243800 0.74861800 0.14756200 1 O O40 1 0.52907600 0.28101900 0.60927900 1 O O41 1 0.39698800 0.30309900 0.05366800 1 O O42 1 0.47092400 0.71898100 0.39072100 1 O O43 1 0.76194200 0.52959200 0.86759400 1 O O44 1 0.26323800 0.00007400 0.92963100 1 O O45 1 0.76323800 0.99992600 0.57036900 1 O O46 1 0.23805800 0.47040800 0.13240600 1 O O47 1 0.95507900 0.75069100 0.12122500 1 " 1189189,mp-1189189,False,0.40531488265625093,-1.471976248541667,2003,"# generated using pymatgen data_Li4IO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52721400 _cell_length_b 4.19018200 _cell_length_c 10.24975000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4IO3 _chemical_formula_sum 'Li8 I2 O6' _cell_volume 237.38454427 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.46282000 0.84319800 0.89722900 1 Li Li1 1 0.46282000 0.84319800 0.60277100 1 Li Li2 1 0.03718000 0.84319800 0.89722900 1 Li Li3 1 0.03718000 0.84319800 0.60277100 1 Li Li4 1 0.53718000 0.15680200 0.10277100 1 Li Li5 1 0.53718000 0.15680200 0.39722900 1 Li Li6 1 0.96282000 0.15680200 0.10277100 1 Li Li7 1 0.96282000 0.15680200 0.39722900 1 I I8 1 0.75000000 0.24422000 0.75000000 1 I I9 1 0.25000000 0.75578000 0.25000000 1 O O10 1 0.75000000 0.13085300 0.95319300 1 O O11 1 0.75000000 0.13085300 0.54680700 1 O O12 1 0.25000000 0.86914700 0.04680700 1 O O13 1 0.25000000 0.86914700 0.45319300 1 O O14 1 0.25000000 0.81140700 0.75000000 1 O O15 1 0.75000000 0.18859300 0.25000000 1 " 30921,mp-30921,False,0.018078150055555575,-0.47934908611111143,2003,"# generated using pymatgen data_Y6CoBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.42135357 _cell_length_b 8.42135357 _cell_length_c 4.11703100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999661 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y6CoBi2 _chemical_formula_sum 'Y6 Co1 Bi2' _cell_volume 252.85909930 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.23210100 0.00000000 0.00000000 1 Y Y1 1 0.00000000 0.60517100 0.50000000 1 Y Y2 1 0.39482900 0.39482900 0.50000000 1 Y Y3 1 0.76789900 0.76789900 0.00000000 1 Y Y4 1 0.00000000 0.23210100 0.00000000 1 Y Y5 1 0.60517100 0.00000000 0.50000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 Bi Bi7 1 0.33333300 0.66666700 0.00000000 1 Bi Bi8 1 0.66666700 0.33333300 0.00000000 1 " 17451,mp-17451,False,0.05063462875000013,-3.239160882727272,2003,"# generated using pymatgen data_Nd3ReO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.65585922 _cell_length_b 6.65585922 _cell_length_c 7.64542500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.18180066 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3ReO7 _chemical_formula_sum 'Nd6 Re2 O14' _cell_volume 315.81309955 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.02477400 0.57787800 0.25000000 1 Nd Nd1 1 0.97522600 0.42212200 0.75000000 1 Nd Nd2 1 0.50000000 0.50000000 0.50000000 1 Nd Nd3 1 0.50000000 0.50000000 0.00000000 1 Nd Nd4 1 0.42212200 0.97522600 0.75000000 1 Nd Nd5 1 0.57787800 0.02477400 0.25000000 1 Re Re6 1 0.00000000 0.00000000 0.00000000 1 Re Re7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.60726900 0.34418200 0.75000000 1 O O9 1 0.39273100 0.65581800 0.25000000 1 O O10 1 0.34418200 0.60726900 0.75000000 1 O O11 1 0.65581800 0.39273100 0.25000000 1 O O12 1 0.31142100 0.05967200 0.03716600 1 O O13 1 0.68857900 0.94032800 0.53716600 1 O O14 1 0.05967200 0.31142100 0.46283400 1 O O15 1 0.94032800 0.68857900 0.96283400 1 O O16 1 0.92169300 0.92169300 0.25000000 1 O O17 1 0.07830700 0.07830700 0.75000000 1 O O18 1 0.05967200 0.31142100 0.03716600 1 O O19 1 0.94032800 0.68857900 0.53716600 1 O O20 1 0.31142100 0.05967200 0.46283400 1 O O21 1 0.68857900 0.94032800 0.96283400 1 " 1201691,mp-1201691,False,0.008637622156253855,-1.5640209968965522,2003,"# generated using pymatgen data_MnTe6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.90271829 _cell_length_b 8.90271829 _cell_length_c 8.90271819 _cell_angle_alpha 71.68181093 _cell_angle_beta 71.68181093 _cell_angle_gamma 71.68180845 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnTe6O13 _chemical_formula_sum 'Mn2 Te12 O26' _cell_volume 617.46380586 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.75592500 0.75592500 0.75592500 1 Mn Mn1 1 0.24407500 0.24407500 0.24407500 1 Te Te2 1 0.83376300 0.51164000 0.44420600 1 Te Te3 1 0.44420600 0.83376300 0.51164000 1 Te Te4 1 0.51164000 0.44420600 0.83376300 1 Te Te5 1 0.16623700 0.48836000 0.55579400 1 Te Te6 1 0.55579400 0.16623700 0.48836000 1 Te Te7 1 0.48836000 0.55579400 0.16623700 1 Te Te8 1 0.96684600 0.07859000 0.67852400 1 Te Te9 1 0.67852400 0.96684600 0.07859000 1 Te Te10 1 0.07859000 0.67852400 0.96684600 1 Te Te11 1 0.03315400 0.92141000 0.32147600 1 Te Te12 1 0.32147600 0.03315400 0.92141000 1 Te Te13 1 0.92141000 0.32147600 0.03315400 1 O O14 1 0.89856100 0.57394700 0.60423500 1 O O15 1 0.60423500 0.89856100 0.57394700 1 O O16 1 0.57394700 0.60423500 0.89856100 1 O O17 1 0.10143900 0.42605300 0.39576500 1 O O18 1 0.39576500 0.10143900 0.42605300 1 O O19 1 0.42605300 0.39576500 0.10143900 1 O O20 1 0.86189400 0.96073000 0.61765600 1 O O21 1 0.61765600 0.86189400 0.96073000 1 O O22 1 0.96073000 0.61765600 0.86189400 1 O O23 1 0.13810600 0.03927000 0.38234400 1 O O24 1 0.38234400 0.13810600 0.03927000 1 O O25 1 0.03927000 0.38234400 0.13810600 1 O O26 1 0.58912900 0.58912900 0.58912900 1 O O27 1 0.41087100 0.41087100 0.41087100 1 O O28 1 0.80521000 0.30089800 0.55351000 1 O O29 1 0.55351000 0.80521000 0.30089800 1 O O30 1 0.30089800 0.55351000 0.80521000 1 O O31 1 0.19479000 0.69910200 0.44649000 1 O O32 1 0.44649000 0.19479000 0.69910200 1 O O33 1 0.69910200 0.44649000 0.19479000 1 O O34 1 0.11237500 0.87671300 0.80032600 1 O O35 1 0.80032600 0.11237500 0.87671300 1 O O36 1 0.87671300 0.80032600 0.11237500 1 O O37 1 0.88762500 0.12328700 0.19967400 1 O O38 1 0.19967400 0.88762500 0.12328700 1 O O39 1 0.12328700 0.19967400 0.88762500 1 " 680403,mp-680403,False,0.0085552683333332,-0.9793437761857641,2003,"# generated using pymatgen data_K2In3AgSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39636358 _cell_length_b 8.39636358 _cell_length_c 21.92997684 _cell_angle_alpha 84.42114742 _cell_angle_beta 84.42114742 _cell_angle_gamma 90.14307722 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2In3AgSe6 _chemical_formula_sum 'K8 In12 Ag4 Se24' _cell_volume 1531.31689138 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.60722700 0.25086800 0.58229400 1 K K1 1 0.74913200 0.39277300 0.91770600 1 K K2 1 0.89561400 0.79210500 0.41762100 1 K K3 1 0.79210500 0.89561400 0.91762100 1 K K4 1 0.39277300 0.74913200 0.41770600 1 K K5 1 0.10438600 0.20789500 0.58237900 1 K K6 1 0.25086800 0.60722700 0.08229400 1 K K7 1 0.20789500 0.10438600 0.08237900 1 In In8 1 0.27743700 0.15179400 0.88686300 1 In In9 1 0.72256300 0.84820600 0.11313700 1 In In10 1 0.93205300 0.06794700 0.25000000 1 In In11 1 0.55958800 0.44041200 0.75000000 1 In In12 1 0.65158000 0.27899500 0.38751500 1 In In13 1 0.06794700 0.93205300 0.75000000 1 In In14 1 0.34842000 0.72100500 0.61248500 1 In In15 1 0.15179400 0.27743700 0.38686300 1 In In16 1 0.84820600 0.72256300 0.61313700 1 In In17 1 0.72100500 0.34842000 0.11248500 1 In In18 1 0.44041200 0.55958800 0.25000000 1 In In19 1 0.27899500 0.65158000 0.88751500 1 Ag Ag20 1 0.44018100 0.06660300 0.24987400 1 Ag Ag21 1 0.93339700 0.55981900 0.25012600 1 Ag Ag22 1 0.06660300 0.44018100 0.74987400 1 Ag Ag23 1 0.55981900 0.93339700 0.75012600 1 Se Se24 1 0.43799400 0.33348400 0.17541700 1 Se Se25 1 0.82950900 0.44031800 0.67662000 1 Se Se26 1 0.02745600 0.66839800 0.82472600 1 Se Se27 1 0.97141200 0.83470200 0.17705200 1 Se Se28 1 0.16529800 0.02858800 0.32294800 1 Se Se29 1 0.88364900 0.24160200 0.45986200 1 Se Se30 1 0.11635100 0.75839800 0.54013800 1 Se Se31 1 0.55968200 0.17049100 0.82338000 1 Se Se32 1 0.75839800 0.11635100 0.04013800 1 Se Se33 1 0.17049100 0.55968200 0.32338000 1 Se Se34 1 0.33348400 0.43799400 0.67541700 1 Se Se35 1 0.83470200 0.97141200 0.67705200 1 Se Se36 1 0.02858800 0.16529800 0.82294800 1 Se Se37 1 0.72218200 0.61703600 0.04000800 1 Se Se38 1 0.33160200 0.97254400 0.67527400 1 Se Se39 1 0.44031800 0.82950900 0.17662000 1 Se Se40 1 0.97254400 0.33160200 0.17527400 1 Se Se41 1 0.61703600 0.72218200 0.54000800 1 Se Se42 1 0.38296400 0.27781800 0.45999200 1 Se Se43 1 0.27781800 0.38296400 0.95999200 1 Se Se44 1 0.66839800 0.02745600 0.32472600 1 Se Se45 1 0.66651600 0.56200600 0.32458300 1 Se Se46 1 0.24160200 0.88364900 0.95986200 1 Se Se47 1 0.56200600 0.66651600 0.82458300 1 " 20058,mp-20058,False,0.0,-0.8581777733333334,2003,"# generated using pymatgen data_GdAlPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16565365 _cell_length_b 7.16565365 _cell_length_c 4.15326200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999681 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdAlPd _chemical_formula_sum 'Gd3 Al3 Pd3' _cell_volume 184.68499008 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.58246700 0.50000000 1 Gd Gd1 1 0.41753300 0.41753300 0.50000000 1 Gd Gd2 1 0.58246700 0.00000000 0.50000000 1 Al Al3 1 0.76520300 0.76520300 0.00000000 1 Al Al4 1 0.23479700 0.00000000 0.00000000 1 Al Al5 1 0.00000000 0.23479700 0.00000000 1 Pd Pd6 1 0.33333300 0.66666700 0.00000000 1 Pd Pd7 1 0.66666700 0.33333300 0.00000000 1 Pd Pd8 1 0.00000000 0.00000000 0.50000000 1 " 555966,mp-555966,False,0.019599968541649915,-3.512511003541668,2003,"# generated using pymatgen data_BaTi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74977066 _cell_length_b 8.74977066 _cell_length_c 9.59550929 _cell_angle_alpha 77.48668850 _cell_angle_beta 77.48668850 _cell_angle_gamma 26.22006304 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTi2O5 _chemical_formula_sum 'Ba3 Ti6 O15' _cell_volume 316.43533894 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.36680500 0.36932100 0.98405000 1 Ba Ba1 1 0.63067900 0.63319500 0.01595000 1 Ba Ba2 1 0.49666800 0.50333200 0.50000000 1 Ti Ti3 1 0.06585600 0.01180300 0.79058300 1 Ti Ti4 1 0.15717400 0.17589300 0.30438900 1 Ti Ti5 1 0.82410700 0.84282600 0.69561100 1 Ti Ti6 1 0.19219400 0.22068200 0.62740100 1 Ti Ti7 1 0.98819700 0.93414400 0.20941700 1 Ti Ti8 1 0.77931800 0.80780600 0.37259900 1 O O9 1 0.20326100 0.21771900 0.12265400 1 O O10 1 0.72381400 0.74706500 0.60104400 1 O O11 1 0.31406300 0.33600800 0.66270200 1 O O12 1 0.14261900 0.16282200 0.81401700 1 O O13 1 0.98574500 0.01425500 0.00000000 1 O O14 1 0.66399200 0.68593700 0.33729800 1 O O15 1 0.83717800 0.85738100 0.18598300 1 O O16 1 0.78228100 0.79673900 0.87734600 1 O O17 1 0.51369100 0.55617700 0.79098800 1 O O18 1 0.92646900 0.95838100 0.71066000 1 O O19 1 0.44382300 0.48630900 0.20901200 1 O O20 1 0.09939900 0.11736500 0.57483600 1 O O21 1 0.25293500 0.27618600 0.39895600 1 O O22 1 0.88263500 0.90060100 0.42516400 1 O O23 1 0.04161900 0.07353100 0.28934000 1 " 555974,mp-555974,False,0.0,-3.222836959736843,2003,"# generated using pymatgen data_Rb2U(SiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91623100 _cell_length_b 8.49451493 _cell_length_c 11.37573266 _cell_angle_alpha 107.00343618 _cell_angle_beta 88.78800690 _cell_angle_gamma 102.73599185 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2U(SiO3)4 _chemical_formula_sum 'Rb4 U2 Si8 O24' _cell_volume 622.71319994 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.19626600 0.30958000 0.99453400 1 Rb Rb1 1 0.82278400 0.72956900 0.64617400 1 Rb Rb2 1 0.80373400 0.69042000 0.00546600 1 Rb Rb3 1 0.17721600 0.27043100 0.35382600 1 U U4 1 0.32463500 0.71747400 0.82605500 1 U U5 1 0.67536500 0.28252600 0.17394500 1 Si Si6 1 0.30105500 0.75717500 0.51624900 1 Si Si7 1 0.32531000 0.13799900 0.62538800 1 Si Si8 1 0.38223800 0.86826700 0.16686900 1 Si Si9 1 0.03033600 0.67775700 0.28751300 1 Si Si10 1 0.96966400 0.32224300 0.71248700 1 Si Si11 1 0.69894500 0.24282500 0.48375100 1 Si Si12 1 0.67469000 0.86200100 0.37461200 1 Si Si13 1 0.61776200 0.13173300 0.83313100 1 O O14 1 0.05989200 0.49520300 0.81826100 1 O O15 1 0.55659100 0.82649600 0.24450600 1 O O16 1 0.42494600 0.06873600 0.18131000 1 O O17 1 0.94010800 0.50479700 0.18173900 1 O O18 1 0.57505400 0.93126400 0.81869000 1 O O19 1 0.49172700 0.41737300 0.20337500 1 O O20 1 0.37728200 0.74850500 0.02662100 1 O O21 1 0.46735400 0.20217800 0.52368600 1 O O22 1 0.85411900 0.76461600 0.35888100 1 O O23 1 0.84021700 0.35840900 0.60688000 1 O O24 1 0.22723600 0.93639800 0.56556300 1 O O25 1 0.77276400 0.06360200 0.43443700 1 O O26 1 0.62271800 0.25149500 0.97337900 1 O O27 1 0.14588100 0.23538400 0.64111900 1 O O28 1 0.44340900 0.17350400 0.75549400 1 O O29 1 0.83177700 0.18052100 0.76918700 1 O O30 1 0.72188100 0.33951400 0.38105700 1 O O31 1 0.53264600 0.79782200 0.47631400 1 O O32 1 0.85631300 0.14429100 0.14154500 1 O O33 1 0.15978300 0.64159100 0.39312000 1 O O34 1 0.14368700 0.85570900 0.85845500 1 O O35 1 0.50827300 0.58262700 0.79662500 1 O O36 1 0.16822300 0.81947900 0.23081300 1 O O37 1 0.27811900 0.66048600 0.61894300 1 " 30923,mp-30923,False,0.003560831874998449,-0.5978405271874996,2003,"# generated using pymatgen data_Ga5Rh3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03021700 _cell_length_b 6.73405218 _cell_length_c 7.99228825 _cell_angle_alpha 100.93680761 _cell_angle_beta 104.73406107 _cell_angle_gamma 101.40112970 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga5Rh3 _chemical_formula_sum 'Ga10 Rh6' _cell_volume 248.29904222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.77696300 0.54699500 0.53960000 1 Ga Ga1 1 0.22303700 0.45300500 0.46040000 1 Ga Ga2 1 0.91357100 0.17800600 0.04556900 1 Ga Ga3 1 0.08642900 0.82199400 0.95443100 1 Ga Ga4 1 0.55134700 0.14285600 0.27413600 1 Ga Ga5 1 0.44865300 0.85714400 0.72586400 1 Ga Ga6 1 0.68061800 0.47359900 0.87212200 1 Ga Ga7 1 0.31938200 0.52640100 0.12787800 1 Ga Ga8 1 0.04114700 0.90623400 0.34644600 1 Ga Ga9 1 0.95885300 0.09376600 0.65355400 1 Rh Rh10 1 0.84786500 0.51377500 0.22438400 1 Rh Rh11 1 0.15213500 0.48622500 0.77561600 1 Rh Rh12 1 0.63519500 0.82698400 0.04978300 1 Rh Rh13 1 0.36480500 0.17301600 0.95021700 1 Rh Rh14 1 0.54434700 0.80480600 0.42178900 1 Rh Rh15 1 0.45565300 0.19519400 0.57821100 1 " 714,mp-714,False,0.020420718000000004,-0.3071105883333331,2003,"# generated using pymatgen data_SrSn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.12722219 _cell_length_b 9.12722219 _cell_length_c 7.20838200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.39823640 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSn4 _chemical_formula_sum 'Sr2 Sn8' _cell_volume 296.62954712 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.61216000 0.38784000 0.25000000 1 Sr Sr1 1 0.38784000 0.61216000 0.75000000 1 Sn Sn2 1 0.80502300 0.19497700 0.04564600 1 Sn Sn3 1 0.19497700 0.80502300 0.95435400 1 Sn Sn4 1 0.19497700 0.80502300 0.54564600 1 Sn Sn5 1 0.80502300 0.19497700 0.45435400 1 Sn Sn6 1 0.40963900 0.59036100 0.25000000 1 Sn Sn7 1 0.59036100 0.40963900 0.75000000 1 Sn Sn8 1 0.00000000 0.00000000 0.00000000 1 Sn Sn9 1 0.00000000 0.00000000 0.50000000 1 " 30922,mp-30922,False,0.029157818055555396,-0.4566825161111107,2003,"# generated using pymatgen data_Ho6CoBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36219089 _cell_length_b 8.36219089 _cell_length_c 4.07608800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000705 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho6CoBi2 _chemical_formula_sum 'Ho6 Co1 Bi2' _cell_volume 246.83930054 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.23078300 0.00000000 0.00000000 1 Ho Ho1 1 0.00000000 0.60682600 0.50000000 1 Ho Ho2 1 0.39317400 0.39317400 0.50000000 1 Ho Ho3 1 0.76921700 0.76921700 0.00000000 1 Ho Ho4 1 0.00000000 0.23078300 0.00000000 1 Ho Ho5 1 0.60682600 0.00000000 0.50000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 Bi Bi7 1 0.33333300 0.66666700 0.00000000 1 Bi Bi8 1 0.66666700 0.33333300 0.00000000 1 " 1201761,mp-1201761,False,0.04177695999999731,-2.8353603432499996,2003,"# generated using pymatgen data_BaCu(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17964700 _cell_length_b 7.17964700 _cell_length_c 11.14959400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCu(SiO3)2 _chemical_formula_sum 'Ba4 Cu4 Si8 O24' _cell_volume 574.73181293 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.50000000 0.74438700 1 Ba Ba1 1 0.00000000 0.50000000 0.24438700 1 Ba Ba2 1 0.50000000 0.00000000 0.75561300 1 Ba Ba3 1 0.50000000 0.00000000 0.25561300 1 Cu Cu4 1 0.00000000 0.00000000 0.62203100 1 Cu Cu5 1 0.50000000 0.50000000 0.12203100 1 Cu Cu6 1 0.50000000 0.50000000 0.87796900 1 Cu Cu7 1 0.00000000 0.00000000 0.37796900 1 Si Si8 1 0.27382700 0.27382700 0.50000000 1 Si Si9 1 0.72617300 0.72617300 0.50000000 1 Si Si10 1 0.77382700 0.22617300 0.00000000 1 Si Si11 1 0.22617300 0.77382700 0.00000000 1 Si Si12 1 0.22617300 0.22617300 0.00000000 1 Si Si13 1 0.77382700 0.77382700 0.00000000 1 Si Si14 1 0.72617300 0.27382700 0.50000000 1 Si Si15 1 0.27382700 0.72617300 0.50000000 1 O O16 1 0.23525800 0.50000000 0.50271900 1 O O17 1 0.76474200 0.50000000 0.50271900 1 O O18 1 0.00000000 0.26474200 0.00271900 1 O O19 1 0.00000000 0.73525800 0.00271900 1 O O20 1 0.26474200 0.00000000 0.99728100 1 O O21 1 0.73525800 0.00000000 0.99728100 1 O O22 1 0.50000000 0.23525800 0.49728100 1 O O23 1 0.50000000 0.76474200 0.49728100 1 O O24 1 0.19145400 0.80638100 0.37458500 1 O O25 1 0.80854600 0.19361900 0.37458500 1 O O26 1 0.30638100 0.30854600 0.87458500 1 O O27 1 0.69361900 0.69145400 0.87458500 1 O O28 1 0.30854600 0.69361900 0.12541500 1 O O29 1 0.69145400 0.30638100 0.12541500 1 O O30 1 0.19361900 0.19145400 0.62541500 1 O O31 1 0.80638100 0.80854600 0.62541500 1 O O32 1 0.30854600 0.30638100 0.12541500 1 O O33 1 0.69145400 0.69361900 0.12541500 1 O O34 1 0.80638100 0.19145400 0.62541500 1 O O35 1 0.19361900 0.80854600 0.62541500 1 O O36 1 0.19145400 0.19361900 0.37458500 1 O O37 1 0.80854600 0.80638100 0.37458500 1 O O38 1 0.69361900 0.30854600 0.87458500 1 O O39 1 0.30638100 0.69145400 0.87458500 1 " 555918,mp-555918,False,0.005951103750000186,-0.9213936024739583,2003,"# generated using pymatgen data_Hg2SeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.25162118 _cell_length_b 10.25162118 _cell_length_c 5.26754500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.73242359 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2SeO3 _chemical_formula_sum 'Hg8 Se4 O12' _cell_volume 510.59290077 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.12977000 0.64041100 0.54334300 1 Hg Hg1 1 0.87023000 0.35958900 0.04334300 1 Hg Hg2 1 0.96672200 0.80327400 0.02541500 1 Hg Hg3 1 0.35958900 0.87023000 0.54334300 1 Hg Hg4 1 0.19672600 0.03327800 0.02541500 1 Hg Hg5 1 0.80327400 0.96672200 0.52541500 1 Hg Hg6 1 0.03327800 0.19672600 0.52541500 1 Hg Hg7 1 0.64041100 0.12977000 0.04334300 1 Se Se8 1 0.42793500 0.21453100 0.58749800 1 Se Se9 1 0.57206500 0.78546900 0.08749800 1 Se Se10 1 0.78546900 0.57206500 0.58749800 1 Se Se11 1 0.21453100 0.42793500 0.08749800 1 O O12 1 0.90283100 0.48915200 0.51644400 1 O O13 1 0.41137200 0.19792800 0.91727900 1 O O14 1 0.51084800 0.09716900 0.51644400 1 O O15 1 0.74151900 0.87967800 0.99152100 1 O O16 1 0.48915200 0.90283100 0.01644400 1 O O17 1 0.09716900 0.51084800 0.01644400 1 O O18 1 0.87967800 0.74151900 0.49152100 1 O O19 1 0.12032200 0.25848100 0.99152100 1 O O20 1 0.58862800 0.80207200 0.41727900 1 O O21 1 0.19792800 0.41137200 0.41727900 1 O O22 1 0.80207200 0.58862800 0.91727900 1 O O23 1 0.25848100 0.12032200 0.49152100 1 " 12729,mp-12729,False,0.0,-2.877234985166666,2003,"# generated using pymatgen data_Ba2TmRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93127815 _cell_length_b 5.93127815 _cell_length_c 5.93127815 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2TmRuO6 _chemical_formula_sum 'Ba2 Tm1 Ru1 O6' _cell_volume 147.54682710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.75000000 1 Ba Ba1 1 0.25000000 0.25000000 0.25000000 1 Tm Tm2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76293900 0.23706100 0.76293900 1 O O5 1 0.23706100 0.23706100 0.76293900 1 O O6 1 0.76293900 0.76293900 0.23706100 1 O O7 1 0.76293900 0.23706100 0.23706100 1 O O8 1 0.23706100 0.76293900 0.23706100 1 O O9 1 0.23706100 0.76293900 0.76293900 1 " 556463,mp-556463,False,0.002569553233337629,-2.3582743277166665,2003,"# generated using pymatgen data_KGe2BO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.86859600 _cell_length_b 10.33975300 _cell_length_c 10.86767000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGe2BO6 _chemical_formula_sum 'K4 Ge8 B4 O24' _cell_volume 547.07937827 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.30662300 0.53064000 0.18657300 1 K K1 1 0.19337700 0.46936000 0.68657300 1 K K2 1 0.69337700 0.03064000 0.31342700 1 K K3 1 0.80662300 0.96936000 0.81342700 1 Ge Ge4 1 0.73015700 0.30168500 0.91956200 1 Ge Ge5 1 0.23015700 0.19831500 0.08043800 1 Ge Ge6 1 0.76984300 0.69831500 0.41956200 1 Ge Ge7 1 0.79951200 0.61516600 0.93326600 1 Ge Ge8 1 0.26984300 0.80168500 0.58043800 1 Ge Ge9 1 0.70048800 0.38483400 0.43326600 1 Ge Ge10 1 0.29951200 0.88483400 0.06673400 1 Ge Ge11 1 0.20048800 0.11516600 0.56673400 1 B B12 1 0.19502100 0.26568500 0.34249800 1 B B13 1 0.30497900 0.73431500 0.84249800 1 B B14 1 0.69502100 0.23431500 0.65750200 1 B B15 1 0.80497900 0.76568500 0.15750200 1 O O16 1 0.07754800 0.25075700 0.21645200 1 O O17 1 0.52809200 0.81872600 0.46580000 1 O O18 1 0.35707700 0.85897100 0.90792300 1 O O19 1 0.00535900 0.70781600 0.83312400 1 O O20 1 0.94411900 0.87677100 0.09825000 1 O O21 1 0.64292300 0.35897100 0.59207700 1 O O22 1 0.99464100 0.20781600 0.66687600 1 O O23 1 0.92245200 0.75075700 0.28354800 1 O O24 1 0.42245200 0.74924300 0.71645200 1 O O25 1 0.55588100 0.12322900 0.59825000 1 O O26 1 0.02809200 0.68127400 0.53420000 1 O O27 1 0.50535900 0.79218400 0.16687600 1 O O28 1 0.09407700 0.95078200 0.59210000 1 O O29 1 0.44411900 0.62322900 0.90175000 1 O O30 1 0.05588100 0.37677100 0.40175000 1 O O31 1 0.14292300 0.14102900 0.40792300 1 O O32 1 0.49464100 0.29218400 0.33312400 1 O O33 1 0.97190800 0.18127400 0.96580000 1 O O34 1 0.90592300 0.45078200 0.90790000 1 O O35 1 0.85707700 0.64102900 0.09207700 1 O O36 1 0.40592300 0.04921800 0.09210000 1 O O37 1 0.59407700 0.54921800 0.40790000 1 O O38 1 0.57754800 0.24924300 0.78354800 1 O O39 1 0.47190800 0.31872600 0.03420000 1 " 636565,mp-636565,False,0.0,-0.3210069285714283,2003,"# generated using pymatgen data_YbIn5Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70504600 _cell_length_b 4.70504600 _cell_length_c 7.50146600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn5Ir _chemical_formula_sum 'Yb1 In5 Ir1' _cell_volume 166.06338748 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.00000000 0.50000000 0.70065500 1 In In2 1 0.00000000 0.50000000 0.29934500 1 In In3 1 0.50000000 0.00000000 0.70065500 1 In In4 1 0.50000000 0.00000000 0.29934500 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Ir Ir6 1 0.00000000 0.00000000 0.50000000 1 " 20789,mp-20789,False,0.0,-0.7221015772222219,2003,"# generated using pymatgen data_SmInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.59256150 _cell_length_b 7.59256150 _cell_length_c 4.02333600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999568 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmInRh _chemical_formula_sum 'Sm3 In3 Rh3' _cell_volume 200.86006142 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.40917000 0.50000000 1 Sm Sm1 1 0.59083000 0.59083000 0.50000000 1 Sm Sm2 1 0.40917000 0.00000000 0.50000000 1 In In3 1 0.25309400 0.25309400 0.00000000 1 In In4 1 0.00000000 0.74690600 0.00000000 1 In In5 1 0.74690600 0.00000000 0.00000000 1 Rh Rh6 1 0.33333300 0.66666700 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.50000000 1 Rh Rh8 1 0.66666700 0.33333300 0.00000000 1 " 556866,mp-556866,False,0.0,-0.44622193440972185,2003,"# generated using pymatgen data_Ag2HgSI2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.03896365 _cell_length_b 8.03896365 _cell_length_c 7.31767900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 122.91307356 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2HgSI2 _chemical_formula_sum 'Ag4 Hg2 S2 I4' _cell_volume 397.00142510 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50579500 0.18249700 0.22978200 1 Ag Ag1 1 0.18249700 0.50579500 0.22978200 1 Ag Ag2 1 0.81750300 0.49420500 0.72978200 1 Ag Ag3 1 0.49420500 0.81750300 0.72978200 1 Hg Hg4 1 0.02443700 0.02443700 0.58580600 1 Hg Hg5 1 0.97556300 0.97556300 0.08580600 1 S S6 1 0.20293200 0.20293200 0.31487300 1 S S7 1 0.79706800 0.79706800 0.81487300 1 I I8 1 0.45645000 0.13801200 0.83277800 1 I I9 1 0.13801200 0.45645000 0.83277800 1 I I10 1 0.54355000 0.86198800 0.33277800 1 I I11 1 0.86198800 0.54355000 0.33277800 1 " 556872,mp-556872,False,0.006527784687500038,-1.8901738975000004,2003,"# generated using pymatgen data_RbCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.69246600 _cell_length_b 6.40392400 _cell_length_c 11.48415100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCO2 _chemical_formula_sum 'Rb4 C4 O8' _cell_volume 271.55735406 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.09448900 0.15189600 1 Rb Rb1 1 0.50000000 0.40551100 0.65189600 1 Rb Rb2 1 0.50000000 0.90551100 0.84810400 1 Rb Rb3 1 0.50000000 0.59448900 0.34810400 1 C C4 1 0.00000000 0.06723900 0.44156400 1 C C5 1 0.00000000 0.56723900 0.05843600 1 C C6 1 0.00000000 0.93276100 0.55843600 1 C C7 1 0.00000000 0.43276100 0.94156400 1 O O8 1 0.00000000 0.46642800 0.15389500 1 O O9 1 0.00000000 0.26438000 0.45233200 1 O O10 1 0.00000000 0.23562000 0.95233200 1 O O11 1 0.00000000 0.96642800 0.34610500 1 O O12 1 0.00000000 0.03357200 0.65389500 1 O O13 1 0.00000000 0.53357200 0.84610500 1 O O14 1 0.00000000 0.73562000 0.54766800 1 O O15 1 0.00000000 0.76438000 0.04766800 1 " 30221,mp-30221,False,0.0,-1.3393083332051285,2003,"# generated using pymatgen data_Ba5P5I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 21.70147607 _cell_length_b 21.70147607 _cell_length_c 9.57214164 _cell_angle_alpha 87.59456316 _cell_angle_beta 87.59456316 _cell_angle_gamma 12.18707874 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5P5I3 _chemical_formula_sum 'Ba10 P10 I6' _cell_volume 950.81859452 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.94036700 0.94036700 0.79284600 1 Ba Ba1 1 0.05963300 0.05963300 0.20715400 1 Ba Ba2 1 0.95833800 0.95833800 0.35097200 1 Ba Ba3 1 0.04166200 0.04166200 0.64902800 1 Ba Ba4 1 0.36153300 0.36153300 0.58665400 1 Ba Ba5 1 0.63846700 0.63846700 0.41334600 1 Ba Ba6 1 0.34202900 0.34202900 0.04744000 1 Ba Ba7 1 0.65797100 0.65797100 0.95256000 1 Ba Ba8 1 0.26008000 0.26008000 0.77795100 1 Ba Ba9 1 0.73992000 0.73992000 0.22204900 1 P P10 1 0.79089200 0.79089200 0.97224900 1 P P11 1 0.20910800 0.20910800 0.02775100 1 P P12 1 0.82021600 0.82021600 0.78275100 1 P P13 1 0.17978400 0.17978400 0.21724900 1 P P14 1 0.86936300 0.86936300 0.82633800 1 P P15 1 0.13063700 0.13063700 0.17366200 1 P P16 1 0.43660000 0.43660000 0.55999200 1 P P17 1 0.56340000 0.56340000 0.44000800 1 P P18 1 0.48582100 0.48582100 0.60413200 1 P P19 1 0.51417900 0.51417900 0.39586800 1 I I20 1 0.87503100 0.87503100 0.29953800 1 I I21 1 0.12496900 0.12496900 0.70046200 1 I I22 1 0.28985200 0.28985200 0.39556400 1 I I23 1 0.71014800 0.71014800 0.60443600 1 I I24 1 0.44886100 0.44886100 0.06798100 1 I I25 1 0.55113900 0.55113900 0.93201900 1 " 1106282,mp-1106282,False,0.3553610009722252,-0.6329987660740733,2003,"# generated using pymatgen data_KBC3N3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74416400 _cell_length_b 7.54456006 _cell_length_c 7.93339001 _cell_angle_alpha 112.21772149 _cell_angle_beta 106.55060477 _cell_angle_gamma 88.40584595 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBC3N3F _chemical_formula_sum 'K2 B2 C6 N6 F2' _cell_volume 356.75669099 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33568900 0.08396500 0.23764900 1 K K1 1 0.66431100 0.91603500 0.76235100 1 B B2 1 0.13351800 0.37439500 0.70060900 1 B B3 1 0.86648200 0.62560500 0.29939100 1 C C4 1 0.27901000 0.28685200 0.84200600 1 C C5 1 0.72099000 0.71314800 0.15799400 1 C C6 1 0.10212700 0.59188700 0.82041800 1 C C7 1 0.89787300 0.40811300 0.17958200 1 C C8 1 0.91095100 0.25350400 0.61100500 1 C C9 1 0.08904900 0.74649600 0.38899500 1 N N10 1 0.38269100 0.21809800 0.94163400 1 N N11 1 0.61730900 0.78190200 0.05836600 1 N N12 1 0.07698800 0.74985800 0.90679500 1 N N13 1 0.92301200 0.25014200 0.09320500 1 N N14 1 0.74910100 0.16546400 0.54676700 1 N N15 1 0.25089900 0.83453600 0.45323300 1 F F16 1 0.22340400 0.36375000 0.55468700 1 F F17 1 0.77659600 0.63625000 0.44531300 1 " 557942,mp-557942,False,0.0,-2.516873675333334,2003,"# generated using pymatgen data_SrFe3P3O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.43414100 _cell_length_b 7.70245100 _cell_length_c 10.47583658 _cell_angle_alpha 80.44288196 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFe3P3O13 _chemical_formula_sum 'Sr2 Fe6 P6 O26' _cell_volume 511.96262089 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.33629900 0.70122000 1 Sr Sr1 1 0.75000000 0.66370100 0.29878000 1 Fe Fe2 1 0.25000000 0.78935700 0.05823400 1 Fe Fe3 1 0.00000000 0.00000000 0.50000000 1 Fe Fe4 1 0.75000000 0.21064300 0.94176600 1 Fe Fe5 1 0.25000000 0.35050200 0.30192800 1 Fe Fe6 1 0.75000000 0.64949800 0.69807200 1 Fe Fe7 1 0.50000000 0.00000000 0.50000000 1 P P8 1 0.25000000 0.21625200 0.01908800 1 P P9 1 0.75000000 0.78374800 0.98091200 1 P P10 1 0.75000000 0.31235000 0.61649600 1 P P11 1 0.75000000 0.25316300 0.26296900 1 P P12 1 0.25000000 0.74683700 0.73703100 1 P P13 1 0.25000000 0.68765000 0.38350400 1 O O14 1 0.25000000 0.80039300 0.87143900 1 O O15 1 0.75000000 0.07932200 0.36720100 1 O O16 1 0.05925300 0.24955800 0.92587000 1 O O17 1 0.93839900 0.36741900 0.28768300 1 O O18 1 0.55925300 0.75044200 0.07413000 1 O O19 1 0.44777500 0.79085600 0.40800600 1 O O20 1 0.56160100 0.36741900 0.28768300 1 O O21 1 0.25000000 0.12235200 0.41037900 1 O O22 1 0.94074700 0.75044200 0.07413000 1 O O23 1 0.25000000 0.02416400 0.09243400 1 O O24 1 0.94777500 0.20914400 0.59199400 1 O O25 1 0.06160100 0.63258100 0.71231700 1 O O26 1 0.05222500 0.79085600 0.40800600 1 O O27 1 0.75000000 0.34883000 0.75961100 1 O O28 1 0.25000000 0.34500100 0.11499500 1 O O29 1 0.55222500 0.20914400 0.59199400 1 O O30 1 0.43839900 0.63258100 0.71231700 1 O O31 1 0.75000000 0.50355700 0.54198400 1 O O32 1 0.75000000 0.19960700 0.12856100 1 O O33 1 0.25000000 0.92067800 0.63279900 1 O O34 1 0.25000000 0.49644300 0.45801600 1 O O35 1 0.75000000 0.87764800 0.58962100 1 O O36 1 0.44074700 0.24955800 0.92587000 1 O O37 1 0.75000000 0.97583600 0.90756600 1 O O38 1 0.75000000 0.65499900 0.88500500 1 O O39 1 0.25000000 0.65117000 0.24038900 1 " 30220,mp-30220,False,0.0,-1.3641999350000003,2003,"# generated using pymatgen data_Ba3P3I2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59361300 _cell_length_b 14.35229600 _cell_length_c 17.55787400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3P3I2 _chemical_formula_sum 'Ba12 P12 I8' _cell_volume 1157.57120478 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.45822900 0.64419500 1 Ba Ba1 1 0.75000000 0.54177100 0.35580500 1 Ba Ba2 1 0.75000000 0.95822900 0.85580500 1 Ba Ba3 1 0.25000000 0.04177100 0.14419500 1 Ba Ba4 1 0.25000000 0.71100300 0.15956400 1 Ba Ba5 1 0.75000000 0.28899700 0.84043600 1 Ba Ba6 1 0.75000000 0.21100300 0.34043600 1 Ba Ba7 1 0.25000000 0.78899700 0.65956400 1 Ba Ba8 1 0.25000000 0.61597800 0.87012900 1 Ba Ba9 1 0.75000000 0.38402200 0.12987100 1 Ba Ba10 1 0.75000000 0.11597800 0.62987100 1 Ba Ba11 1 0.25000000 0.88402200 0.37012900 1 P P12 1 0.25000000 0.37336200 0.28564700 1 P P13 1 0.75000000 0.62663800 0.71435300 1 P P14 1 0.75000000 0.87336200 0.21435300 1 P P15 1 0.25000000 0.12663800 0.78564700 1 P P16 1 0.25000000 0.25305800 0.21110600 1 P P17 1 0.75000000 0.74694200 0.78889400 1 P P18 1 0.75000000 0.75305800 0.28889400 1 P P19 1 0.25000000 0.24694200 0.71110600 1 P P20 1 0.25000000 0.50396900 0.22517600 1 P P21 1 0.75000000 0.49603100 0.77482400 1 P P22 1 0.75000000 0.00396900 0.27482400 1 P P23 1 0.25000000 0.99603100 0.72517600 1 I I24 1 0.25000000 0.11302600 0.47008300 1 I I25 1 0.75000000 0.88697400 0.52991700 1 I I26 1 0.75000000 0.61302600 0.02991700 1 I I27 1 0.25000000 0.38697400 0.97008300 1 I I28 1 0.25000000 0.63453000 0.49142700 1 I I29 1 0.75000000 0.36547000 0.50857300 1 I I30 1 0.75000000 0.13453000 0.00857300 1 I I31 1 0.25000000 0.86547000 0.99142700 1 " 698132,mp-698132,False,0.015602428088234532,-2.6088969370588244,2003,"# generated using pymatgen data_Al2Si2H4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23463002 _cell_length_b 5.23463002 _cell_length_c 14.53244944 _cell_angle_alpha 89.02868470 _cell_angle_beta 89.02868470 _cell_angle_gamma 120.05065010 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Si2H4O9 _chemical_formula_sum 'Al4 Si4 H8 O18' _cell_volume 344.48429181 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.55064400 0.21689500 0.73113300 1 Al Al1 1 0.21689500 0.55064400 0.23113300 1 Al Al2 1 0.89201400 0.88891800 0.73115800 1 Al Al3 1 0.88891800 0.89201400 0.23115800 1 Si Si4 1 0.57802700 0.54058300 0.54101800 1 Si Si5 1 0.54058300 0.57802700 0.04101800 1 Si Si6 1 0.89335800 0.19870200 0.54045900 1 Si Si7 1 0.19870200 0.89335800 0.04045900 1 H H8 1 0.22645000 0.75173800 0.65823300 1 H H9 1 0.75173800 0.22645000 0.15823300 1 H H10 1 0.87728300 0.54789100 0.85809900 1 H H11 1 0.54789100 0.87728300 0.35809900 1 H H12 1 0.21267100 0.24694000 0.85574400 1 H H13 1 0.24694000 0.21267100 0.35574400 1 H H14 1 0.52436200 0.85794700 0.85623300 1 H H15 1 0.85794700 0.52436200 0.35623300 1 O O16 1 0.73523200 0.37006600 0.49259600 1 O O17 1 0.37006600 0.73523200 0.99259600 1 O O18 1 0.74114300 0.87381600 0.49393500 1 O O19 1 0.87381600 0.74114300 0.99393500 1 O O20 1 0.23919200 0.38146700 0.50631300 1 O O21 1 0.38146700 0.23919200 0.00631300 1 O O22 1 0.60905000 0.55039300 0.65179600 1 O O23 1 0.55039300 0.60905000 0.15179600 1 O O24 1 0.84634000 0.17071800 0.65172100 1 O O25 1 0.17071800 0.84634000 0.15172100 1 O O26 1 0.22772000 0.93872900 0.65755700 1 O O27 1 0.93872900 0.22772000 0.15755700 1 O O28 1 0.82722400 0.54563300 0.79406700 1 O O29 1 0.54563300 0.82722400 0.29406700 1 O O30 1 0.21569300 0.15952600 0.79795500 1 O O31 1 0.15952600 0.21569300 0.29795500 1 O O32 1 0.60691800 0.93672000 0.79498300 1 O O33 1 0.93672000 0.60691800 0.29498300 1 " 557923,mp-557923,False,0.0,-1.89956272254472,2003,"# generated using pymatgen data_Na2MoSeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48309500 _cell_length_b 8.48309500 _cell_length_c 8.48309500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MoSeO6 _chemical_formula_sum 'Na8 Mo4 Se4 O24' _cell_volume 610.46812378 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75168700 0.24831300 0.74831300 1 Na Na1 1 0.46655200 0.46655200 0.46655200 1 Na Na2 1 0.53344800 0.96655200 0.03344800 1 Na Na3 1 0.25168700 0.25168700 0.25168700 1 Na Na4 1 0.74831300 0.75168700 0.24831300 1 Na Na5 1 0.03344800 0.53344800 0.96655200 1 Na Na6 1 0.96655200 0.03344800 0.53344800 1 Na Na7 1 0.24831300 0.74831300 0.75168700 1 Mo Mo8 1 0.99185800 0.50814200 0.49185800 1 Mo Mo9 1 0.00814200 0.00814200 0.00814200 1 Mo Mo10 1 0.49185800 0.99185800 0.50814200 1 Mo Mo11 1 0.50814200 0.49185800 0.99185800 1 Se Se12 1 0.32692600 0.17307400 0.82692600 1 Se Se13 1 0.82692600 0.32692600 0.17307400 1 Se Se14 1 0.67307400 0.67307400 0.67307400 1 Se Se15 1 0.17307400 0.82692600 0.32692600 1 O O16 1 0.40120800 0.99586700 0.75553900 1 O O17 1 0.49586700 0.74446100 0.59879200 1 O O18 1 0.68993300 0.01497700 0.57627800 1 O O19 1 0.00413300 0.25553900 0.09879200 1 O O20 1 0.18993300 0.48502300 0.42372200 1 O O21 1 0.75553900 0.40120800 0.99586700 1 O O22 1 0.07627800 0.81006700 0.98502300 1 O O23 1 0.01497700 0.57627800 0.68993300 1 O O24 1 0.31006700 0.51497700 0.92372200 1 O O25 1 0.99586700 0.75553900 0.40120800 1 O O26 1 0.90120800 0.50413300 0.24446100 1 O O27 1 0.92372200 0.31006700 0.51497700 1 O O28 1 0.51497700 0.92372200 0.31006700 1 O O29 1 0.24446100 0.90120800 0.50413300 1 O O30 1 0.09879200 0.00413300 0.25553900 1 O O31 1 0.42372200 0.18993300 0.48502300 1 O O32 1 0.25553900 0.09879200 0.00413300 1 O O33 1 0.98502300 0.07627800 0.81006700 1 O O34 1 0.59879200 0.49586700 0.74446100 1 O O35 1 0.81006700 0.98502300 0.07627800 1 O O36 1 0.74446100 0.59879200 0.49586700 1 O O37 1 0.48502300 0.42372200 0.18993300 1 O O38 1 0.57627800 0.68993300 0.01497700 1 O O39 1 0.50413300 0.24446100 0.90120800 1 " 1182011,mp-1182011,False,0.17866145356665886,-1.334423032599999,2003,"# generated using pymatgen data_CrH12N3(OF2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70584363 _cell_length_b 7.06412055 _cell_length_c 9.62331846 _cell_angle_alpha 85.72367037 _cell_angle_beta 83.29790042 _cell_angle_gamma 69.58298291 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrH12N3(OF2)3 _chemical_formula_sum 'Cr2 H24 N6 O6 F12' _cell_volume 424.02671688 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.50000000 0.50000000 0.50000000 1 Cr Cr1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.30069500 0.89464500 0.64030000 1 H H3 1 0.69930500 0.10535500 0.35970000 1 H H4 1 0.26403400 0.14727000 0.63019200 1 H H5 1 0.73596600 0.85273000 0.36980800 1 H H6 1 0.04863900 0.07079600 0.64745800 1 H H7 1 0.95136100 0.92920400 0.35254200 1 H H8 1 0.32865500 0.91585900 0.42421200 1 H H9 1 0.67134500 0.08414100 0.57578800 1 H H10 1 0.91400100 0.71392000 0.79521300 1 H H11 1 0.08599900 0.28608000 0.20478700 1 H H12 1 0.76933200 0.62497900 0.69834900 1 H H13 1 0.23066800 0.37502100 0.30165100 1 H H14 1 0.02108200 0.62188100 0.63196300 1 H H15 1 0.97891800 0.37811900 0.36803700 1 H H16 1 0.94951400 0.39266600 0.87344900 1 H H17 1 0.05048600 0.60733400 0.12655100 1 H H18 1 0.61040300 0.22000800 0.86377500 1 H H19 1 0.38959700 0.77999200 0.13622500 1 H H20 1 0.34580700 0.24909000 0.87274100 1 H H21 1 0.65419300 0.75091000 0.12725900 1 H H22 1 0.41918000 0.45715300 0.86264900 1 H H23 1 0.58082000 0.54284700 0.13735100 1 H H24 1 0.55368900 0.19075000 0.08031000 1 H H25 1 0.44631100 0.80925000 0.91969000 1 N N26 1 0.20477400 0.03830100 0.60363500 1 N N27 1 0.79522600 0.96169900 0.39636500 1 N N28 1 0.92174900 0.60796300 0.72390400 1 N N29 1 0.07825100 0.39203700 0.27609600 1 N N30 1 0.45381300 0.31050800 0.90178000 1 N N31 1 0.54618700 0.68949200 0.09822000 1 O O32 1 0.20774000 0.04343300 0.45581500 1 O O33 1 0.79226000 0.95656700 0.54418500 1 O O34 1 0.02367700 0.41030900 0.77815500 1 O O35 1 0.97632300 0.58969100 0.22184500 1 O O36 1 0.43477200 0.31666100 0.04991300 1 O O37 1 0.56522800 0.68333900 0.95008700 1 F F38 1 0.80811000 0.39163500 0.49606900 1 F F39 1 0.19189000 0.60836500 0.50393100 1 F F40 1 0.51923600 0.73392100 0.38100200 1 F F41 1 0.48076400 0.26607900 0.61899800 1 F F42 1 0.51594400 0.34619300 0.33489800 1 F F43 1 0.48405600 0.65380700 0.66510200 1 F F44 1 0.85203100 0.04525300 0.83071700 1 F F45 1 0.14796900 0.95474700 0.16928300 1 F F46 1 0.08909900 0.70898700 0.97973400 1 F F47 1 0.91090100 0.29101300 0.02026600 1 F F48 1 0.73658300 0.99600200 0.11215200 1 F F49 1 0.26341700 0.00399800 0.88784800 1 " 30219,mp-30219,False,0.0,-1.8941335846666665,2003,"# generated using pymatgen data_KGaCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.67196200 _cell_length_b 7.39083600 _cell_length_c 11.76921444 _cell_angle_alpha 54.53193559 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGaCl4 _chemical_formula_sum 'K4 Ga4 Cl16' _cell_volume 756.03849363 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.30327000 0.98536800 0.20122000 1 K K1 1 0.80327000 0.01463200 0.29878000 1 K K2 1 0.69673000 0.01463200 0.79878000 1 K K3 1 0.19673000 0.98536800 0.70122000 1 Ga Ga4 1 0.55094500 0.42757000 0.31612400 1 Ga Ga5 1 0.05094500 0.57243000 0.18387600 1 Ga Ga6 1 0.44905500 0.57243000 0.68387600 1 Ga Ga7 1 0.94905500 0.42757000 0.81612400 1 Cl Cl8 1 0.87895000 0.62739300 0.06559000 1 Cl Cl9 1 0.37895000 0.37260700 0.43441000 1 Cl Cl10 1 0.12105000 0.37260700 0.93441000 1 Cl Cl11 1 0.62105000 0.62739300 0.56559000 1 Cl Cl12 1 0.46541800 0.71205300 0.80643200 1 Cl Cl13 1 0.96541800 0.28794700 0.69356800 1 Cl Cl14 1 0.53458200 0.28794700 0.19356800 1 Cl Cl15 1 0.03458200 0.71205300 0.30643200 1 Cl Cl16 1 0.92059200 0.79073900 0.67359300 1 Cl Cl17 1 0.42059200 0.20926100 0.82640700 1 Cl Cl18 1 0.07940800 0.20926100 0.32640700 1 Cl Cl19 1 0.57940800 0.79073900 0.17359300 1 Cl Cl20 1 0.71613000 0.26487500 0.45133400 1 Cl Cl21 1 0.21613000 0.73512500 0.04866600 1 Cl Cl22 1 0.28387000 0.73512500 0.54866600 1 Cl Cl23 1 0.78387000 0.26487500 0.95133400 1 " 556965,mp-556965,False,0.053390588854167476,-2.0252531125325524,2003,"# generated using pymatgen data_NpAgSeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.78621500 _cell_length_b 4.30216300 _cell_length_c 12.24141955 _cell_angle_alpha 74.40267926 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpAgSeO5 _chemical_formula_sum 'Np4 Ag4 Se4 O20' _cell_volume 496.40787395 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.15687600 0.00610700 0.74406600 1 Np Np1 1 0.34312400 0.00610700 0.24406600 1 Np Np2 1 0.65687600 0.99389300 0.75593400 1 Np Np3 1 0.84312400 0.99389300 0.25593400 1 Ag Ag4 1 0.88944300 0.61605100 0.58660300 1 Ag Ag5 1 0.61055700 0.61605100 0.08660300 1 Ag Ag6 1 0.38944300 0.38394900 0.91339700 1 Ag Ag7 1 0.11055700 0.38394900 0.41339700 1 Se Se8 1 0.58787800 0.32921800 0.38764900 1 Se Se9 1 0.91212200 0.32921800 0.88764900 1 Se Se10 1 0.41212200 0.67078200 0.61235100 1 Se Se11 1 0.08787800 0.67078200 0.11235100 1 O O12 1 0.95840300 0.51766600 0.21020200 1 O O13 1 0.24670900 0.89692400 0.88477300 1 O O14 1 0.08827600 0.04469900 0.13891100 1 O O15 1 0.56759100 0.88223800 0.89735700 1 O O16 1 0.73153500 0.46766100 0.30539600 1 O O17 1 0.04159700 0.48233400 0.78979800 1 O O18 1 0.41172400 0.04469900 0.63891100 1 O O19 1 0.23153500 0.53233900 0.19460400 1 O O20 1 0.43240900 0.11776200 0.10264300 1 O O21 1 0.75329100 0.10307600 0.11522700 1 O O22 1 0.25329100 0.89692400 0.38477300 1 O O23 1 0.91172400 0.95530100 0.86108900 1 O O24 1 0.93240900 0.88223800 0.39735700 1 O O25 1 0.26846500 0.53233900 0.69460400 1 O O26 1 0.06759100 0.11776200 0.60264300 1 O O27 1 0.76846500 0.46766100 0.80539600 1 O O28 1 0.74670900 0.10307600 0.61522700 1 O O29 1 0.45840300 0.48233400 0.28979800 1 O O30 1 0.54159700 0.51766600 0.71020200 1 O O31 1 0.58827600 0.95530100 0.36108900 1 " 1181784,mp-1181784,False,0.0,-1.9967782140000003,2003,"# generated using pymatgen data_K2MgMo2(H2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00896235 _cell_length_b 6.55026940 _cell_length_c 7.95639355 _cell_angle_alpha 111.39242719 _cell_angle_beta 96.77130034 _cell_angle_gamma 109.07338782 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MgMo2(H2O5)2 _chemical_formula_sum 'K2 Mg1 Mo2 H4 O10' _cell_volume 265.39072919 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.33066327 0.70285292 0.24630803 1 K K1 1 0.66933673 0.29714708 0.75369197 1 Mg Mg2 1 -0.00000000 -0.00000000 -0.00000000 1 Mo Mo3 1 0.33274891 0.66534980 0.76077634 1 Mo Mo4 1 0.66725109 0.33465020 0.23922366 1 H H5 1 0.92202881 0.86654805 0.28439073 1 H H6 1 0.07797119 0.13345195 0.71560927 1 H H7 1 0.12465733 0.12755969 0.37626561 1 H H8 1 0.87534267 0.87244031 0.62373439 1 O O9 1 0.36066563 0.82312200 0.62054963 1 O O10 1 0.63933437 0.17687800 0.37945037 1 O O11 1 0.23666938 0.34989125 0.61648940 1 O O12 1 0.76333062 0.65010875 0.38351060 1 O O13 1 0.62693462 0.76248819 0.92136504 1 O O14 1 0.37306538 0.23751181 0.07863496 1 O O15 1 0.10929347 0.70888614 0.89009389 1 O O16 1 0.89070653 0.29111386 0.10990611 1 O O17 1 0.05337462 0.97851338 0.25767835 1 O O18 1 0.94662538 0.02148662 0.74232165 1 " 30218,mp-30218,False,0.0,-1.064488496666668,2003,"# generated using pymatgen data_Ti2P _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61779338 _cell_length_b 6.61779338 _cell_length_c 3.51260500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999376 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2P _chemical_formula_sum 'Ti6 P3' _cell_volume 133.22519995 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.25366800 0.50000000 1 Ti Ti1 1 0.25366800 0.00000000 0.50000000 1 Ti Ti2 1 0.74633200 0.74633200 0.50000000 1 Ti Ti3 1 0.59073200 0.00000000 0.00000000 1 Ti Ti4 1 0.40926800 0.40926800 0.00000000 1 Ti Ti5 1 0.00000000 0.59073200 0.00000000 1 P P6 1 0.00000000 0.00000000 0.00000000 1 P P7 1 0.66666700 0.33333300 0.50000000 1 P P8 1 0.33333300 0.66666700 0.50000000 1 " 1079633,mp-1079633,False,1.4614327330000014,0.9834311360000001,2003,"# generated using pymatgen data_Fe(BrN)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52789300 _cell_length_b 4.07913100 _cell_length_c 11.98985100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe(BrN)2 _chemical_formula_sum 'Fe2 Br4 N4' _cell_volume 172.54280081 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.50000000 1 Fe Fe1 1 0.00000000 0.50000000 0.00000000 1 Br Br2 1 0.50000000 0.73258300 0.38840500 1 Br Br3 1 0.50000000 0.26741700 0.61159500 1 Br Br4 1 0.50000000 0.76741700 0.88840500 1 Br Br5 1 0.50000000 0.23258300 0.11159500 1 N N6 1 0.00000000 0.72168900 0.60608700 1 N N7 1 0.00000000 0.27831100 0.39391300 1 N N8 1 0.00000000 0.77831100 0.10608700 1 N N9 1 0.00000000 0.22168900 0.89391300 1 " 30215,mp-30215,False,0.0,-3.247208173636363,2003,"# generated using pymatgen data_Pr3MoO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69390400 _cell_length_b 7.78143100 _cell_length_c 11.05669900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3MoO7 _chemical_formula_sum 'Pr12 Mo4 O28' _cell_volume 661.95995955 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.76163600 0.20722100 0.49649300 1 Pr Pr1 1 0.49925000 0.45809700 0.77632200 1 Pr Pr2 1 0.00075000 0.54190300 0.27632200 1 Pr Pr3 1 0.99925000 0.04190300 0.22367800 1 Pr Pr4 1 0.50075000 0.95809700 0.72367800 1 Pr Pr5 1 0.23836400 0.70722100 0.00350700 1 Pr Pr6 1 0.26163600 0.29277900 0.50350700 1 Pr Pr7 1 0.73836400 0.79277900 0.99649300 1 Pr Pr8 1 0.00115900 0.04979000 0.77136500 1 Pr Pr9 1 0.99884100 0.54979000 0.72863500 1 Pr Pr10 1 0.50115900 0.45021000 0.22863500 1 Pr Pr11 1 0.49884100 0.95021000 0.27136500 1 Mo Mo12 1 0.75402200 0.25167700 0.00084200 1 Mo Mo13 1 0.24597800 0.75167700 0.49915800 1 Mo Mo14 1 0.25402200 0.24832300 0.99915800 1 Mo Mo15 1 0.74597800 0.74832300 0.50084200 1 O O16 1 0.51054500 0.23559000 0.63217200 1 O O17 1 0.48945500 0.73559000 0.86782800 1 O O18 1 0.01054500 0.26441000 0.36782800 1 O O19 1 0.98945500 0.76441000 0.13217200 1 O O20 1 0.71728500 0.05869500 0.87540800 1 O O21 1 0.28271500 0.55869500 0.62459200 1 O O22 1 0.21728500 0.44130500 0.12459200 1 O O23 1 0.78271500 0.94130500 0.37540800 1 O O24 1 0.49623700 0.81353600 0.49549800 1 O O25 1 0.50376300 0.31353600 0.00450200 1 O O26 1 0.99623700 0.68646400 0.50450200 1 O O27 1 0.00376300 0.18646400 0.99549800 1 O O28 1 0.71726000 0.04632100 0.12042400 1 O O29 1 0.28274000 0.54632100 0.37957600 1 O O30 1 0.21726000 0.45367900 0.87957600 1 O O31 1 0.78274000 0.95367900 0.62042400 1 O O32 1 0.71420000 0.57468800 0.37505000 1 O O33 1 0.28580000 0.07468800 0.12495000 1 O O34 1 0.21420000 0.92531200 0.62495000 1 O O35 1 0.78580000 0.42531200 0.87505000 1 O O36 1 0.70807900 0.60547900 0.64238600 1 O O37 1 0.29192100 0.10547900 0.85761400 1 O O38 1 0.49978300 0.22034100 0.36707300 1 O O39 1 0.79192100 0.39452100 0.14238600 1 O O40 1 0.00021700 0.77965900 0.86707300 1 O O41 1 0.99978300 0.27965900 0.63292700 1 O O42 1 0.50021700 0.72034100 0.13292700 1 O O43 1 0.20807900 0.89452100 0.35761400 1 " 556986,mp-556986,False,0.0,-3.27238317030303,2003,"# generated using pymatgen data_Er2B2Cl2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28753500 _cell_length_b 10.08812500 _cell_length_c 14.90061800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2B2Cl2O5 _chemical_formula_sum 'Er8 B8 Cl8 O20' _cell_volume 794.81854386 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.53088400 0.12089800 1 Er Er1 1 0.50000000 0.96911600 0.62089800 1 Er Er2 1 0.50000000 0.43079600 0.39081700 1 Er Er3 1 0.50000000 0.06920400 0.89081700 1 Er Er4 1 0.50000000 0.46911600 0.87910200 1 Er Er5 1 0.50000000 0.93079600 0.10918300 1 Er Er6 1 0.50000000 0.03088400 0.37910200 1 Er Er7 1 0.50000000 0.56920400 0.60918300 1 B B8 1 0.50000000 0.30212800 0.73273300 1 B B9 1 0.50000000 0.25541000 0.06531500 1 B B10 1 0.50000000 0.74459000 0.93468500 1 B B11 1 0.50000000 0.19787200 0.23273300 1 B B12 1 0.50000000 0.75541000 0.43468500 1 B B13 1 0.50000000 0.24459000 0.56531500 1 B B14 1 0.50000000 0.69787200 0.26726700 1 B B15 1 0.50000000 0.80212800 0.76726700 1 Cl Cl16 1 0.00000000 0.41283300 0.38966100 1 Cl Cl17 1 0.00000000 0.00736000 0.36892700 1 Cl Cl18 1 0.00000000 0.91283300 0.11033900 1 Cl Cl19 1 0.00000000 0.50736000 0.13107300 1 Cl Cl20 1 0.00000000 0.49264000 0.86892700 1 Cl Cl21 1 0.00000000 0.58716700 0.61033900 1 Cl Cl22 1 0.00000000 0.08716700 0.88966100 1 Cl Cl23 1 0.00000000 0.99264000 0.63107300 1 O O24 1 0.50000000 0.86660100 0.48753000 1 O O25 1 0.50000000 0.24367000 0.31904200 1 O O26 1 0.50000000 0.78725700 0.34062300 1 O O27 1 0.50000000 0.56267200 0.27565900 1 O O28 1 0.50000000 0.93732800 0.77565900 1 O O29 1 0.50000000 0.06267200 0.22434100 1 O O30 1 0.50000000 0.71274300 0.84062300 1 O O31 1 0.50000000 0.13339900 0.51247000 1 O O32 1 0.50000000 0.74367000 0.18095800 1 O O33 1 0.50000000 0.21274300 0.65937700 1 O O34 1 0.50000000 0.25633000 0.81904200 1 O O35 1 0.50000000 0.62836900 0.46406300 1 O O36 1 0.50000000 0.75633000 0.68095800 1 O O37 1 0.50000000 0.37163100 0.53593700 1 O O38 1 0.50000000 0.28725700 0.15937700 1 O O39 1 0.50000000 0.12836900 0.03593700 1 O O40 1 0.50000000 0.63339900 0.98753000 1 O O41 1 0.50000000 0.36660100 0.01247000 1 O O42 1 0.50000000 0.87163100 0.96406300 1 O O43 1 0.50000000 0.43732800 0.72434100 1 " 1172870,mp-1172870,False,0.0,-1.6596256339013167,2003,"# generated using pymatgen data_K2Ho4Cu4S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14038971 _cell_length_b 7.14038971 _cell_length_c 15.85119249 _cell_angle_alpha 71.06674058 _cell_angle_beta 71.06674058 _cell_angle_gamma 32.03253774 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ho4Cu4S9 _chemical_formula_sum 'K2 Ho4 Cu4 S9' _cell_volume 403.49503994 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.97093700 0.97093700 0.76953300 1 K K1 1 0.02906300 0.02906300 0.23046700 1 Ho Ho2 1 0.65456100 0.65456100 0.94575700 1 Ho Ho3 1 0.23336400 0.23336400 0.39501700 1 Ho Ho4 1 0.34543900 0.34543900 0.05424300 1 Ho Ho5 1 0.76663600 0.76663600 0.60498300 1 Cu Cu6 1 0.75415900 0.75415900 0.22858000 1 Cu Cu7 1 0.56793300 0.56793300 0.54154900 1 Cu Cu8 1 0.24584100 0.24584100 0.77142000 1 Cu Cu9 1 0.43206700 0.43206700 0.45845100 1 S S10 1 0.35049600 0.35049600 0.22112700 1 S S11 1 0.64950400 0.64950400 0.77887300 1 S S12 1 0.38993100 0.38993100 0.62715100 1 S S13 1 0.61006900 0.61006900 0.37284900 1 S S14 1 0.70042000 0.70042000 0.10265800 1 S S15 1 0.13874700 0.13874700 0.57552300 1 S S16 1 0.00000000 0.00000000 0.00000000 1 S S17 1 0.29958000 0.29958000 0.89734200 1 S S18 1 0.86125300 0.86125300 0.42447700 1 " 1181291,mp-1181291,False,0.657463410388889,-0.7964875966666664,2003,"# generated using pymatgen data_Ge7O23 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73032800 _cell_length_b 7.73032800 _cell_length_c 7.73032800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge7O23 _chemical_formula_sum 'Ge7 O23' _cell_volume 461.94871635 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.85553900 0.85553900 0.14446100 1 Ge Ge1 1 0.85553900 0.14446100 0.85553900 1 Ge Ge2 1 0.14446100 0.85553900 0.85553900 1 Ge Ge3 1 0.14446100 0.14446100 0.14446100 1 Ge Ge4 1 0.00000000 0.00000000 0.50000000 1 Ge Ge5 1 0.00000000 0.50000000 0.00000000 1 Ge Ge6 1 0.50000000 0.00000000 0.00000000 1 O O7 1 0.11502400 0.88497600 0.11502400 1 O O8 1 0.88497600 0.88497600 0.88497600 1 O O9 1 0.88497600 0.11502400 0.11502400 1 O O10 1 0.11502400 0.11502400 0.88497600 1 O O11 1 0.86254800 0.86254800 0.38059500 1 O O12 1 0.86254800 0.61940500 0.13745200 1 O O13 1 0.61940500 0.86254800 0.13745200 1 O O14 1 0.86254800 0.13745200 0.61940500 1 O O15 1 0.86254800 0.38059500 0.86254800 1 O O16 1 0.61940500 0.13745200 0.86254800 1 O O17 1 0.13745200 0.86254800 0.61940500 1 O O18 1 0.13745200 0.61940500 0.86254800 1 O O19 1 0.38059500 0.86254800 0.86254800 1 O O20 1 0.13745200 0.13745200 0.38059500 1 O O21 1 0.13745200 0.38059500 0.13745200 1 O O22 1 0.38059500 0.13745200 0.13745200 1 O O23 1 0.50000000 0.00000000 0.50000000 1 O O24 1 0.00000000 0.50000000 0.50000000 1 O O25 1 0.50000000 0.50000000 0.00000000 1 O O26 1 0.33724300 0.66275700 0.33724300 1 O O27 1 0.66275700 0.66275700 0.66275700 1 O O28 1 0.66275700 0.33724300 0.33724300 1 O O29 1 0.33724300 0.33724300 0.66275700 1 " 13548,mp-13548,False,0.04092554137931037,0.040925541379310516,2003,"# generated using pymatgen data_Cs2Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.83628382 _cell_length_b 5.83628382 _cell_length_c 8.21469200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999796 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Pt _chemical_formula_sum 'Cs4 Pt2' _cell_volume 242.32305331 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66666700 0.33333300 0.25000000 1 Cs Cs1 1 0.33333300 0.66666700 0.75000000 1 Cs Cs2 1 0.00000000 0.00000000 0.00000000 1 Cs Cs3 1 0.00000000 0.00000000 0.50000000 1 Pt Pt4 1 0.66666700 0.33333300 0.75000000 1 Pt Pt5 1 0.33333300 0.66666700 0.25000000 1 " 754153,mp-754153,False,0.0,-1.5046239736666671,2003,"# generated using pymatgen data_LiH2BrO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77338129 _cell_length_b 5.77338129 _cell_length_c 8.04646200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.51079960 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH2BrO _chemical_formula_sum 'Li4 H8 Br4 O4' _cell_volume 268.19346176 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.50000000 1 Li Li2 1 0.68283000 0.31717000 0.25000000 1 Li Li3 1 0.31717000 0.68283000 0.75000000 1 H H4 1 0.60058500 0.20983500 0.94126600 1 H H5 1 0.20983500 0.60058500 0.05873400 1 H H6 1 0.20983500 0.60058500 0.44126600 1 H H7 1 0.60058500 0.20983500 0.55873400 1 H H8 1 0.79016500 0.39941500 0.55873400 1 H H9 1 0.39941500 0.79016500 0.05873400 1 H H10 1 0.79016500 0.39941500 0.94126600 1 H H11 1 0.39941500 0.79016500 0.44126600 1 Br Br12 1 0.21969300 0.27725100 0.25000000 1 Br Br13 1 0.27725100 0.21969300 0.75000000 1 Br Br14 1 0.72274900 0.78030700 0.25000000 1 Br Br15 1 0.78030700 0.72274900 0.75000000 1 O O16 1 0.74465000 0.25535000 0.00033900 1 O O17 1 0.74465000 0.25535000 0.49966100 1 O O18 1 0.25535000 0.74465000 0.50033900 1 O O19 1 0.25535000 0.74465000 0.99966100 1 " 698114,mp-698114,False,0.0,-0.5318977952499999,2003,"# generated using pymatgen data_Ba2AlH7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.81390027 _cell_length_b 8.81390027 _cell_length_c 8.56715393 _cell_angle_alpha 70.10945678 _cell_angle_beta 70.10945678 _cell_angle_gamma 71.82281729 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2AlH7 _chemical_formula_sum 'Ba8 Al4 H28' _cell_volume 573.83015707 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25930400 0.92862000 0.48265700 1 Ba Ba1 1 0.07138000 0.74069600 0.01734300 1 Ba Ba2 1 0.74069600 0.07138000 0.51734300 1 Ba Ba3 1 0.92862000 0.25930400 0.98265700 1 Ba Ba4 1 0.28062100 0.43408900 0.48049700 1 Ba Ba5 1 0.56591100 0.71937900 0.01950300 1 Ba Ba6 1 0.71937900 0.56591100 0.51950300 1 Ba Ba7 1 0.43408900 0.28062100 0.98049700 1 Al Al8 1 0.31820800 0.03180000 0.80239700 1 Al Al9 1 0.96820000 0.68179200 0.69760300 1 Al Al10 1 0.68179200 0.96820000 0.19760300 1 Al Al11 1 0.03180000 0.31820800 0.30239700 1 H H12 1 0.39060400 0.10583900 0.58062600 1 H H13 1 0.89416100 0.60939600 0.91937400 1 H H14 1 0.60939600 0.89416100 0.41937400 1 H H15 1 0.10583900 0.39060400 0.08062600 1 H H16 1 0.37704800 0.82379300 0.78100400 1 H H17 1 0.17620700 0.62295200 0.71899600 1 H H18 1 0.62295200 0.17620700 0.21899600 1 H H19 1 0.82379300 0.37704800 0.28100400 1 H H20 1 0.51200300 0.01735900 0.82751500 1 H H21 1 0.98264100 0.48799700 0.67248500 1 H H22 1 0.48799700 0.98264100 0.17248500 1 H H23 1 0.01735900 0.51200300 0.32751500 1 H H24 1 0.25392100 0.94518200 0.02556400 1 H H25 1 0.05481800 0.74607900 0.47443600 1 H H26 1 0.74607900 0.05481800 0.97443600 1 H H27 1 0.94518200 0.25392100 0.52556400 1 H H28 1 0.24719500 0.23579900 0.82079000 1 H H29 1 0.76420100 0.75280500 0.67921000 1 H H30 1 0.75280500 0.76420100 0.17921000 1 H H31 1 0.23579900 0.24719500 0.32079000 1 H H32 1 0.12359300 0.03867600 0.78739700 1 H H33 1 0.96132400 0.87640700 0.71260300 1 H H34 1 0.87640700 0.96132400 0.21260300 1 H H35 1 0.03867600 0.12359300 0.28739700 1 H H36 1 0.33772000 0.54668600 0.12609600 1 H H37 1 0.45331400 0.66228000 0.37390400 1 H H38 1 0.66228000 0.45331400 0.87390400 1 H H39 1 0.54668600 0.33772000 0.62609600 1 " 1203712,mp-1203712,False,0.035922067261908275,-1.3687199554761906,2003,"# generated using pymatgen data_SmMoI4O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.17396000 _cell_length_b 7.04180800 _cell_length_c 7.16494392 _cell_angle_alpha 65.93551668 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMoI4O15 _chemical_formula_sum 'Sm2 Mo2 I8 O30' _cell_volume 652.98077343 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.94000100 0.07801200 0.57727800 1 Sm Sm1 1 0.44000100 0.92198800 0.42272200 1 Mo Mo2 1 0.77323500 0.58418100 0.21670100 1 Mo Mo3 1 0.27323500 0.41581900 0.78329900 1 I I4 1 0.53031100 0.52163200 0.23929700 1 I I5 1 0.03031100 0.47836800 0.76070300 1 I I6 1 0.68908200 0.76487100 0.69457300 1 I I7 1 0.18908200 0.23512900 0.30542700 1 I I8 1 0.81041400 0.14792400 0.04881100 1 I I9 1 0.31041400 0.85207600 0.95118900 1 I I10 1 0.03333600 0.76239700 0.14173000 1 I I11 1 0.53333600 0.23760300 0.85827000 1 O O12 1 0.64976700 0.40101400 0.29485500 1 O O13 1 0.14976700 0.59898600 0.70514500 1 O O14 1 0.46150400 0.28516700 0.35770700 1 O O15 1 0.96150400 0.71483300 0.64229300 1 O O16 1 0.52678100 0.60473800 0.45237600 1 O O17 1 0.02678100 0.39526200 0.54762400 1 O O18 1 0.68105000 0.76497200 0.95664000 1 O O19 1 0.18105000 0.23502800 0.04336000 1 O O20 1 0.58802600 0.93165600 0.58457400 1 O O21 1 0.08802600 0.06834400 0.41542600 1 O O22 1 0.78275300 0.95660500 0.60245800 1 O O23 1 0.28275300 0.04339500 0.39754200 1 O O24 1 0.78557200 0.42113900 0.00863000 1 O O25 1 0.28557200 0.57886100 0.99137000 1 O O26 1 0.87807900 0.22530500 0.81303000 1 O O27 1 0.37807900 0.77469500 0.18697000 1 O O28 1 0.90885700 0.09205800 0.22940100 1 O O29 1 0.40885700 0.90794200 0.77059900 1 O O30 1 0.03849700 0.52137800 0.10028400 1 O O31 1 0.53849700 0.47862200 0.89971600 1 O O32 1 0.15956000 0.75233400 0.21230000 1 O O33 1 0.65956000 0.24766600 0.78770000 1 O O34 1 0.04126300 0.96110500 0.88083900 1 O O35 1 0.54126300 0.03889500 0.11916100 1 O O36 1 0.86815800 0.76712400 0.06247600 1 O O37 1 0.36815800 0.23287600 0.93752400 1 O O38 1 0.84328700 0.38639900 0.39506700 1 O O39 1 0.34328700 0.61360100 0.60493300 1 O O40 1 0.73225400 0.73488100 0.34604400 1 O O41 1 0.23225400 0.26511900 0.65395600 1 " 1204159,mp-1204159,False,0.0,-2.2180848061075267,2003,"# generated using pymatgen data_K2MgP4(HO2)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94140200 _cell_length_b 7.48056310 _cell_length_c 7.62956927 _cell_angle_alpha 81.65115933 _cell_angle_beta 73.56040644 _cell_angle_gamma 83.58821831 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MgP4(HO2)8 _chemical_formula_sum 'K2 Mg1 P4 H8 O16' _cell_volume 374.90581756 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.61454800 0.23721600 0.79345900 1 K K1 1 0.38545200 0.76278400 0.20654100 1 Mg Mg2 1 0.00000000 0.00000000 0.00000000 1 P P3 1 0.24595000 0.68479800 0.74368500 1 P P4 1 0.75405000 0.31520200 0.25631500 1 P P5 1 0.82189000 0.76960500 0.74582000 1 P P6 1 0.17811000 0.23039500 0.25418000 1 H H7 1 0.54788300 0.76673000 0.57947500 1 H H8 1 0.45211700 0.23327000 0.42052500 1 H H9 1 0.74833700 0.54799200 0.97224500 1 H H10 1 0.25166300 0.45200800 0.02775500 1 H H11 1 0.87357000 0.82290900 0.35768100 1 H H12 1 0.12643000 0.17709100 0.64231900 1 H H13 1 0.89100900 0.68701900 0.21237500 1 H H14 1 0.10899100 0.31298100 0.78762500 1 O O15 1 0.23413800 0.82331300 0.87274000 1 O O16 1 0.76586200 0.17668700 0.12726000 1 O O17 1 0.42443000 0.70948500 0.56380000 1 O O18 1 0.57557000 0.29051500 0.43620000 1 O O19 1 0.24430900 0.48787500 0.83222700 1 O O20 1 0.75569100 0.51212500 0.16777300 1 O O21 1 0.05950000 0.72303100 0.64954300 1 O O22 1 0.94050000 0.27696900 0.35045700 1 O O23 1 0.79960500 0.89496500 0.89052700 1 O O24 1 0.20039500 0.10503500 0.10947300 1 O O25 1 0.73364000 0.84147500 0.58680400 1 O O26 1 0.26636000 0.15852500 0.41319600 1 O O27 1 0.73236600 0.58259000 0.83896700 1 O O28 1 0.26763400 0.41741000 0.16103300 1 O O29 1 0.94768900 0.79653100 0.23103100 1 O O30 1 0.05231100 0.20346900 0.76896900 1 " 556765,mp-556765,False,0.007065917916669662,-1.938683815363984,2003,"# generated using pymatgen data_NaFe2(MoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97376200 _cell_length_b 6.99698755 _cell_length_c 11.92080116 _cell_angle_alpha 103.35291307 _cell_angle_beta 103.41423175 _cell_angle_gamma 88.26938814 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFe2(MoO4)3 _chemical_formula_sum 'Na2 Fe4 Mo6 O24' _cell_volume 550.34609001 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.81973400 0.39756200 0.86804600 1 Na Na1 1 0.18026600 0.60243800 0.13195400 1 Fe Fe2 1 0.30223700 0.29731800 0.59110400 1 Fe Fe3 1 0.67074400 0.30758500 0.18861900 1 Fe Fe4 1 0.69776300 0.70268200 0.40889600 1 Fe Fe5 1 0.32925600 0.69241500 0.81138100 1 Mo Mo6 1 0.24746900 0.75469200 0.50002600 1 Mo Mo7 1 0.80501200 0.79892000 0.74333300 1 Mo Mo8 1 0.34731400 0.25014100 0.89300200 1 Mo Mo9 1 0.19498800 0.20108000 0.25666700 1 Mo Mo10 1 0.65268600 0.74985900 0.10699800 1 Mo Mo11 1 0.75253100 0.24530800 0.49997400 1 O O12 1 0.64343500 0.63130500 0.23242700 1 O O13 1 0.69192300 0.00526400 0.16536800 1 O O14 1 0.15101100 0.34553300 0.95715300 1 O O15 1 0.72394800 0.39925000 0.39290400 1 O O16 1 0.26080700 0.26383700 0.41970600 1 O O17 1 0.30807700 0.99473600 0.83463200 1 O O18 1 0.37887200 0.29607700 0.19934200 1 O O19 1 0.73919300 0.73616300 0.58029400 1 O O20 1 0.42321300 0.70494400 0.99781500 1 O O21 1 0.99477600 0.73895600 0.42149200 1 O O22 1 0.39752400 0.67632500 0.39474700 1 O O23 1 0.17546200 0.94501800 0.20800300 1 O O24 1 0.84898900 0.65446700 0.04284700 1 O O25 1 0.68122900 0.99772000 0.42256400 1 O O26 1 0.35656500 0.36869500 0.76757300 1 O O27 1 0.97034300 0.32175300 0.20573600 1 O O28 1 0.60247600 0.32367500 0.60525300 1 O O29 1 0.31877100 0.00228000 0.57743600 1 O O30 1 0.62112800 0.70392300 0.80065800 1 O O31 1 0.82453800 0.05498200 0.79199700 1 O O32 1 0.27605200 0.60075000 0.60709600 1 O O33 1 0.57678700 0.29505600 0.00218500 1 O O34 1 0.02965700 0.67824700 0.79426400 1 O O35 1 0.00522400 0.26104400 0.57850800 1 " 30239,mp-30239,False,0.0,-1.669304787916667,2003,"# generated using pymatgen data_Sr3(BS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13836563 _cell_length_b 6.13836563 _cell_length_c 15.60156721 _cell_angle_alpha 79.84397213 _cell_angle_beta 79.84397213 _cell_angle_gamma 65.79627858 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3(BS3)2 _chemical_formula_sum 'Sr6 B4 S12' _cell_volume 524.22616969 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.35215800 0.32258600 0.08692400 1 Sr Sr1 1 0.67741400 0.64784200 0.41307600 1 Sr Sr2 1 0.64784200 0.67741400 0.91307600 1 Sr Sr3 1 0.32258600 0.35215800 0.58692400 1 Sr Sr4 1 0.02033800 0.97966200 0.25000000 1 Sr Sr5 1 0.97966200 0.02033800 0.75000000 1 B B6 1 0.74303200 0.53432100 0.13525500 1 B B7 1 0.46567900 0.25696800 0.36474500 1 B B8 1 0.25696800 0.46567900 0.86474500 1 B B9 1 0.53432100 0.74303200 0.63525500 1 S S10 1 0.87250300 0.27730600 0.07076800 1 S S11 1 0.72269400 0.12749700 0.42923200 1 S S12 1 0.52649000 0.91678800 0.71973800 1 S S13 1 0.08321200 0.47351000 0.78026200 1 S S14 1 0.47351000 0.08321200 0.28026200 1 S S15 1 0.91678800 0.52649000 0.21973800 1 S S16 1 0.76764200 0.45395100 0.60763200 1 S S17 1 0.54604900 0.23235800 0.89236800 1 S S18 1 0.23235800 0.54604900 0.39236800 1 S S19 1 0.45395100 0.76764200 0.10763200 1 S S20 1 0.27730600 0.87250300 0.57076800 1 S S21 1 0.12749700 0.72269400 0.92923200 1 " 758659,mp-758659,False,0.052404829791667495,-1.1551611791666663,2003,"# generated using pymatgen data_H2RuC3(ClO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.43042200 _cell_length_b 6.32901300 _cell_length_c 12.81711760 _cell_angle_alpha 68.43881211 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H2RuC3(ClO2)2 _chemical_formula_sum 'H8 Ru4 C12 Cl8 O16' _cell_volume 786.90654663 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.50731500 0.74015600 0.02431300 1 H H1 1 0.92256600 0.26163300 0.57500200 1 H H2 1 0.00731500 0.25984400 0.47568700 1 H H3 1 0.42256600 0.73836700 0.92499800 1 H H4 1 0.57743400 0.26163300 0.07500200 1 H H5 1 0.99268500 0.74015600 0.52431300 1 H H6 1 0.07743400 0.73836700 0.42499800 1 H H7 1 0.49268500 0.25984400 0.97568700 1 Ru Ru8 1 0.77947600 0.46594300 0.38666900 1 Ru Ru9 1 0.27947600 0.53405700 0.11333100 1 Ru Ru10 1 0.72052400 0.46594300 0.88666900 1 Ru Ru11 1 0.22052400 0.53405700 0.61333100 1 C C12 1 0.66626700 0.67554200 0.28722700 1 C C13 1 0.28538400 0.71244500 0.20481500 1 C C14 1 0.14009000 0.70435000 0.02494600 1 C C15 1 0.64009000 0.29565000 0.47505400 1 C C16 1 0.78538400 0.28755500 0.29518500 1 C C17 1 0.16626700 0.32445800 0.21277300 1 C C18 1 0.83373300 0.67554200 0.78722700 1 C C19 1 0.21461600 0.71244500 0.70481500 1 C C20 1 0.35991000 0.70435000 0.52494600 1 C C21 1 0.85991000 0.29565000 0.97505400 1 C C22 1 0.71461600 0.28755500 0.79518500 1 C C23 1 0.33373300 0.32445800 0.71277300 1 Cl Cl24 1 0.96207200 0.68096400 0.28264000 1 Cl Cl25 1 0.71989500 0.69327700 0.00460400 1 Cl Cl26 1 0.21989500 0.30672300 0.49539600 1 Cl Cl27 1 0.46207200 0.31903600 0.21736000 1 Cl Cl28 1 0.53792800 0.68096400 0.78264000 1 Cl Cl29 1 0.78010500 0.69327700 0.50460400 1 Cl Cl30 1 0.28010500 0.30672300 0.99539600 1 Cl Cl31 1 0.03792800 0.31903600 0.71736000 1 O O32 1 0.40159000 0.19030000 0.77216500 1 O O33 1 0.71148700 0.18263800 0.73833800 1 O O34 1 0.91722200 0.23892400 0.50268900 1 O O35 1 0.55499900 0.19762900 0.52823200 1 O O36 1 0.05499900 0.80237100 0.97176800 1 O O37 1 0.41722200 0.76107600 0.99731100 1 O O38 1 0.09841000 0.19030000 0.27216500 1 O O39 1 0.21148700 0.81736200 0.76166200 1 O O40 1 0.78851300 0.18263800 0.23833800 1 O O41 1 0.90159000 0.80970000 0.72783500 1 O O42 1 0.58277800 0.23892400 0.00268900 1 O O43 1 0.94500100 0.19762900 0.02823200 1 O O44 1 0.44500100 0.80237100 0.47176800 1 O O45 1 0.08277800 0.76107600 0.49731100 1 O O46 1 0.28851300 0.81736200 0.26166200 1 O O47 1 0.59841000 0.80970000 0.22783500 1 " 20765,mp-20765,False,0.2806563840624996,0.1130332856250007,2003,"# generated using pymatgen data_NpSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.57272800 _cell_length_b 5.47006000 _cell_length_c 9.53907000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpSi _chemical_formula_sum 'Np4 Si4' _cell_volume 134.24310817 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.25000000 0.43299700 0.72934200 1 Np Np1 1 0.75000000 0.56700300 0.27065800 1 Np Np2 1 0.75000000 0.93299700 0.77065800 1 Np Np3 1 0.25000000 0.06700300 0.22934200 1 Si Si4 1 0.25000000 0.80422600 0.50936500 1 Si Si5 1 0.75000000 0.19577400 0.49063500 1 Si Si6 1 0.75000000 0.30422600 0.99063500 1 Si Si7 1 0.25000000 0.69577400 0.00936500 1 " 758573,mp-758573,False,0.06838184299999828,-1.1478685383333338,2003,"# generated using pymatgen data_H16Ru3C6(Cl3O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.64707800 _cell_length_b 7.40065143 _cell_length_c 15.19592987 _cell_angle_alpha 91.91368652 _cell_angle_beta 98.75986802 _cell_angle_gamma 116.14643866 _symmetry_Int_Tables_number 1 _chemical_formula_structural H16Ru3C6(Cl3O7)2 _chemical_formula_sum 'H16 Ru3 C6 Cl6 O14' _cell_volume 658.93817378 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.63726600 0.34956200 0.35839500 1 H H1 1 0.36273400 0.65043800 0.64160500 1 H H2 1 0.90098500 0.48595600 0.37878300 1 H H3 1 0.09901500 0.51404400 0.62121700 1 H H4 1 0.72216400 0.13282200 0.56753900 1 H H5 1 0.27783600 0.86717800 0.43246100 1 H H6 1 0.77721900 0.23300600 0.47735700 1 H H7 1 0.22278100 0.76699400 0.52264300 1 H H8 1 0.05086000 0.08457000 0.67917000 1 H H9 1 0.94914000 0.91543000 0.32083000 1 H H10 1 0.29536600 0.15641500 0.65683000 1 H H11 1 0.70463400 0.84358500 0.34317000 1 H H12 1 0.77408500 0.66909400 0.57981800 1 H H13 1 0.22591500 0.33090600 0.42018200 1 H H14 1 0.74147600 0.60281600 0.47695200 1 H H15 1 0.25852400 0.39718400 0.52304800 1 Ru Ru16 1 0.00000000 0.00000000 0.50000000 1 Ru Ru17 1 0.74116800 0.61128000 0.82222300 1 Ru Ru18 1 0.25883200 0.38872000 0.17777700 1 C C19 1 0.77630200 0.41131100 0.88776600 1 C C20 1 0.22369800 0.58868900 0.11223400 1 C C21 1 0.73156900 0.75190900 0.92578400 1 C C22 1 0.26843100 0.24809100 0.07421600 1 C C23 1 0.06201200 0.77077800 0.83444100 1 C C24 1 0.93798800 0.22922200 0.16555900 1 Cl Cl25 1 0.72670600 0.42341300 0.68039200 1 Cl Cl26 1 0.27329400 0.57658700 0.31960800 1 Cl Cl27 1 0.68294500 0.86210400 0.73343700 1 Cl Cl28 1 0.31705500 0.13789600 0.26656300 1 Cl Cl29 1 0.32896600 0.41799300 0.80676700 1 Cl Cl30 1 0.67103400 0.58200700 0.19323300 1 O O31 1 0.76953900 0.42032700 0.40834600 1 O O32 1 0.23046100 0.57967300 0.59165400 1 O O33 1 0.76094900 0.11380300 0.50970400 1 O O34 1 0.23905100 0.88619700 0.49029600 1 O O35 1 0.13637300 0.05194300 0.63946500 1 O O36 1 0.86362700 0.94805700 0.36053500 1 O O37 1 0.74858700 0.71095300 0.52000100 1 O O38 1 0.25141300 0.28904700 0.47999900 1 O O39 1 0.79942900 0.29157700 0.92950700 1 O O40 1 0.20057100 0.70842300 0.07049300 1 O O41 1 0.72256500 0.83660800 0.98903300 1 O O42 1 0.27743500 0.16339200 0.01096700 1 O O43 1 0.25633000 0.87091800 0.84460200 1 O O44 1 0.74367000 0.12908200 0.15539800 1 " 30237,mp-30237,False,0.289164849444445,-1.4967560794444443,2003,"# generated using pymatgen data_Ba(CO)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.76092570 _cell_length_b 7.76092570 _cell_length_c 7.76092570 _cell_angle_alpha 130.78183265 _cell_angle_beta 130.78183265 _cell_angle_gamma 72.15993113 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(CO)4 _chemical_formula_sum 'Ba2 C8 O8' _cell_volume 262.05391180 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 C C2 1 0.63919800 0.97827900 0.50000000 1 C C3 1 0.36080200 0.02172100 0.50000000 1 C C4 1 0.02172100 0.52172100 0.66091900 1 C C5 1 0.97827900 0.47827900 0.33908100 1 C C6 1 0.13919800 0.63919800 0.66091900 1 C C7 1 0.47827900 0.13919800 0.50000000 1 C C8 1 0.52172100 0.86080200 0.50000000 1 C C9 1 0.86080200 0.36080200 0.33908100 1 O O10 1 0.19161600 0.04683100 0.50000000 1 O O11 1 0.80838400 0.95316900 0.50000000 1 O O12 1 0.04683100 0.54683100 0.85521600 1 O O13 1 0.95316900 0.45316900 0.14478400 1 O O14 1 0.30838400 0.80838400 0.85521600 1 O O15 1 0.45316900 0.30838400 0.50000000 1 O O16 1 0.54683100 0.69161600 0.50000000 1 O O17 1 0.69161600 0.19161600 0.14478400 1 " 556750,mp-556750,False,0.16302866000000016,-0.9177703083333348,2003,"# generated using pymatgen data_CoO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.85159005 _cell_length_b 2.85159005 _cell_length_c 10.66121751 _cell_angle_alpha 86.66184278 _cell_angle_beta 86.66184278 _cell_angle_gamma 65.15395579 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoO2 _chemical_formula_sum 'Co1 O2' _cell_volume 78.48011234 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.50000000 0.50000000 0.50000000 1 O O1 1 0.20508300 0.20508300 0.40726300 1 O O2 1 0.79491700 0.79491700 0.59273700 1 " 30235,mp-30235,False,0.0,-0.9281083368749998,2003,"# generated using pymatgen data_Lu3Ge3Ir2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56828057 _cell_length_b 5.56828057 _cell_length_c 14.11160000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 134.74875200 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Ge3Ir2 _chemical_formula_sum 'Lu6 Ge6 Ir4' _cell_volume 310.74173008 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.41572300 0.58427700 0.38970900 1 Lu Lu1 1 0.41572300 0.58427700 0.11029100 1 Lu Lu2 1 0.85686000 0.14314000 0.75000000 1 Lu Lu3 1 0.14314000 0.85685900 0.25000000 1 Lu Lu4 1 0.58427700 0.41572300 0.61029100 1 Lu Lu5 1 0.58427700 0.41572300 0.88970900 1 Ge Ge6 1 0.87833300 0.12166700 0.53514800 1 Ge Ge7 1 0.87833300 0.12166700 0.96485200 1 Ge Ge8 1 0.84809800 0.15190200 0.25000000 1 Ge Ge9 1 0.12166700 0.87833300 0.03514800 1 Ge Ge10 1 0.12166700 0.87833300 0.46485200 1 Ge Ge11 1 0.15190200 0.84809800 0.75000000 1 Ir Ir12 1 0.29975400 0.70024600 0.60321400 1 Ir Ir13 1 0.70024600 0.29975400 0.10321400 1 Ir Ir14 1 0.29975400 0.70024600 0.89678600 1 Ir Ir15 1 0.70024600 0.29975400 0.39678600 1 " 558039,mp-558039,False,0.0,-3.1206184973333335,2003,"# generated using pymatgen data_Sr2HoSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90807000 _cell_length_b 5.85920400 _cell_length_c 10.15173825 _cell_angle_alpha 54.93988248 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2HoSbO6 _chemical_formula_sum 'Sr4 Ho2 Sb2 O12' _cell_volume 287.65355997 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.46884600 0.24242700 0.25036000 1 Sr Sr1 1 0.96884600 0.75757300 0.24964000 1 Sr Sr2 1 0.53115400 0.75757300 0.74964000 1 Sr Sr3 1 0.03115400 0.24242700 0.75036000 1 Ho Ho4 1 0.50000000 0.50000000 0.50000000 1 Ho Ho5 1 0.00000000 0.50000000 0.00000000 1 Sb Sb6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.01981700 0.31129100 0.26358500 1 O O9 1 0.98018300 0.68870900 0.73641500 1 O O10 1 0.22670400 0.15891000 0.04059000 1 O O11 1 0.20238800 0.76685200 0.46132000 1 O O12 1 0.72670400 0.84109000 0.45941000 1 O O13 1 0.48018300 0.31129100 0.76358500 1 O O14 1 0.77329600 0.84109000 0.95941000 1 O O15 1 0.29761200 0.76685200 0.96132000 1 O O16 1 0.70238800 0.23314800 0.03868000 1 O O17 1 0.51981700 0.68870900 0.23641500 1 O O18 1 0.27329600 0.15891000 0.54059000 1 O O19 1 0.79761200 0.23314800 0.53868000 1 " 1105272,mp-1105272,False,0.0012570517500005707,-2.6826933313333337,2003,"# generated using pymatgen data_Sr2ZnWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67528300 _cell_length_b 5.73651100 _cell_length_c 9.88713740 _cell_angle_alpha 54.44102534 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2ZnWO6 _chemical_formula_sum 'Sr4 Zn2 W2 O12' _cell_volume 261.86216393 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.01289900 0.75335600 0.25003400 1 Sr Sr1 1 0.48710100 0.75335600 0.75003400 1 Sr Sr2 1 0.98710100 0.24664400 0.74996600 1 Sr Sr3 1 0.51289900 0.24664400 0.24996600 1 Zn Zn4 1 0.00000000 0.00000000 0.50000000 1 Zn Zn5 1 0.50000000 0.00000000 0.00000000 1 W W6 1 0.50000000 0.50000000 0.50000000 1 W W7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.75950600 0.74953200 0.47027100 1 O O9 1 0.74049400 0.74953200 0.97027100 1 O O10 1 0.24049400 0.25046800 0.52972900 1 O O11 1 0.25950600 0.25046800 0.02972900 1 O O12 1 0.27939600 0.78799700 0.47003500 1 O O13 1 0.22060400 0.78799700 0.97003500 1 O O14 1 0.72060400 0.21200300 0.52996500 1 O O15 1 0.77939600 0.21200300 0.02996500 1 O O16 1 0.49471600 0.68180100 0.26098300 1 O O17 1 0.00528400 0.68180100 0.76098300 1 O O18 1 0.50528400 0.31819900 0.73901700 1 O O19 1 0.99471600 0.31819900 0.23901700 1 " 558022,mp-558022,False,0.00010283458333404383,-3.1218219476041664,2003,"# generated using pymatgen data_SrBPO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93536451 _cell_length_b 6.93536451 _cell_length_c 6.89567700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000489 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBPO5 _chemical_formula_sum 'Sr3 B3 P3 O15' _cell_volume 287.24078476 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.39411000 0.83333300 1 Sr Sr1 1 0.39411000 0.00000000 0.16666700 1 Sr Sr2 1 0.60589000 0.60589000 0.50000000 1 B B3 1 0.09846900 0.09846900 0.50000000 1 B B4 1 0.00000000 0.90153100 0.83333300 1 B B5 1 0.90153100 0.00000000 0.16666700 1 P P6 1 0.59551200 0.59551200 0.00000000 1 P P7 1 0.40448800 0.00000000 0.66666700 1 P P8 1 0.00000000 0.40448800 0.33333300 1 O O9 1 0.95683300 0.00000000 0.66666700 1 O O10 1 0.86201000 0.44883600 0.47758600 1 O O11 1 0.04316700 0.04316700 0.00000000 1 O O12 1 0.85074000 0.18753700 0.20476200 1 O O13 1 0.81246300 0.66320300 0.87142800 1 O O14 1 0.33679700 0.14926000 0.53809500 1 O O15 1 0.41317400 0.55116400 0.85574700 1 O O16 1 0.58682600 0.13799000 0.81091900 1 O O17 1 0.18753700 0.85074000 0.79523800 1 O O18 1 0.66320300 0.81246300 0.12857200 1 O O19 1 0.55116400 0.41317400 0.14425300 1 O O20 1 0.44883600 0.86201000 0.52241400 1 O O21 1 0.00000000 0.95683300 0.33333300 1 O O22 1 0.13799000 0.58682600 0.18908100 1 O O23 1 0.14926000 0.33679700 0.46190500 1 " 30234,mp-30234,False,0.0,-1.8152753750957855,2003,"# generated using pymatgen data_Cs2WCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49211737 _cell_length_b 7.49211737 _cell_length_c 7.49211737 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2WCl6 _chemical_formula_sum 'Cs2 W1 Cl6' _cell_volume 297.37107285 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.25000000 0.25000000 1 Cs Cs1 1 0.75000000 0.75000000 0.75000000 1 W W2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.22662200 0.22662200 0.77337800 1 Cl Cl4 1 0.22662200 0.77337800 0.22662200 1 Cl Cl5 1 0.77337800 0.22662200 0.77337800 1 Cl Cl6 1 0.77337800 0.77337800 0.22662200 1 Cl Cl7 1 0.77337800 0.22662200 0.22662200 1 Cl Cl8 1 0.22662200 0.77337800 0.77337800 1 " 558021,mp-558021,False,0.0001324312499999536,-1.932102550084376,2003,"# generated using pymatgen data_K2MoSeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.55646500 _cell_length_b 6.29360700 _cell_length_c 7.77543278 _cell_angle_alpha 67.31509158 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2MoSeO6 _chemical_formula_sum 'K8 Mo4 Se4 O24' _cell_volume 702.37209255 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.05432400 0.89423900 0.31335700 1 K K1 1 0.19828100 0.35821400 0.38918700 1 K K2 1 0.94567600 0.10576100 0.68664300 1 K K3 1 0.44567600 0.89423900 0.81335700 1 K K4 1 0.80171900 0.64178600 0.61081300 1 K K5 1 0.69828100 0.64178600 0.11081300 1 K K6 1 0.55432400 0.10576100 0.18664300 1 K K7 1 0.30171900 0.35821400 0.88918700 1 Mo Mo8 1 0.93694000 0.46060800 0.18318300 1 Mo Mo9 1 0.43694000 0.53939200 0.31681700 1 Mo Mo10 1 0.06306000 0.53939200 0.81681700 1 Mo Mo11 1 0.56306000 0.46060800 0.68318300 1 Se Se12 1 0.82615800 0.10157500 0.12184200 1 Se Se13 1 0.67384200 0.10157500 0.62184200 1 Se Se14 1 0.17384200 0.89842500 0.87815800 1 Se Se15 1 0.32615800 0.89842500 0.37815800 1 O O16 1 0.22863100 0.95092100 0.27701200 1 O O17 1 0.02222000 0.37097300 0.34796200 1 O O18 1 0.13677100 0.41483600 0.70927200 1 O O19 1 0.33539300 0.59587000 0.49141600 1 O O20 1 0.16460700 0.59587000 0.99141600 1 O O21 1 0.51962800 0.70865200 0.49193100 1 O O22 1 0.27136900 0.95092100 0.77701200 1 O O23 1 0.01962800 0.29134800 0.00806900 1 O O24 1 0.52222000 0.62902700 0.15203800 1 O O25 1 0.60418800 0.10543200 0.80167700 1 O O26 1 0.39581200 0.89456800 0.19832300 1 O O27 1 0.98037200 0.70865200 0.99193100 1 O O28 1 0.48037200 0.29134800 0.50806900 1 O O29 1 0.47778000 0.37097300 0.84796200 1 O O30 1 0.77136900 0.04907900 0.72298800 1 O O31 1 0.89581200 0.10543200 0.30167700 1 O O32 1 0.63677100 0.58516400 0.79072800 1 O O33 1 0.36322900 0.41483600 0.20927200 1 O O34 1 0.97778000 0.62902700 0.65203800 1 O O35 1 0.72863100 0.04907900 0.22298800 1 O O36 1 0.86322900 0.58516400 0.29072800 1 O O37 1 0.83539300 0.40413000 0.00858400 1 O O38 1 0.10418800 0.89456800 0.69832300 1 O O39 1 0.66460700 0.40413000 0.50858400 1 " 558013,mp-558013,False,0.13282571694444556,-1.4131759381034483,2003,"# generated using pymatgen data_MnH2(CO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93980400 _cell_length_b 7.64368700 _cell_length_c 9.64721300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH2(CO2)2 _chemical_formula_sum 'Mn4 H8 C8 O16' _cell_volume 438.00278988 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.25000000 0.00000000 0.89365600 1 Mn Mn1 1 0.25000000 0.50000000 0.39365600 1 Mn Mn2 1 0.75000000 0.50000000 0.60634400 1 Mn Mn3 1 0.75000000 0.00000000 0.10634400 1 H H4 1 0.19082500 0.16511100 0.58777900 1 H H5 1 0.80917500 0.83488900 0.41222100 1 H H6 1 0.69082500 0.33488900 0.91222100 1 H H7 1 0.80917500 0.66511100 0.91222100 1 H H8 1 0.30917500 0.83488900 0.58777900 1 H H9 1 0.30917500 0.66511100 0.08777900 1 H H10 1 0.19082500 0.33488900 0.08777900 1 H H11 1 0.69082500 0.16511100 0.41222100 1 C C12 1 0.65316600 0.77874200 0.36855100 1 C C13 1 0.34683400 0.27874200 0.13144900 1 C C14 1 0.84683400 0.27874200 0.86855100 1 C C15 1 0.65316600 0.72125800 0.86855100 1 C C16 1 0.15316600 0.77874200 0.63144900 1 C C17 1 0.84683400 0.22125800 0.36855100 1 C C18 1 0.34683400 0.22125800 0.63144900 1 C C19 1 0.15316600 0.72125800 0.13144900 1 O O20 1 0.92691400 0.34167500 0.75876500 1 O O21 1 0.42691400 0.15832500 0.74123500 1 O O22 1 0.06543200 0.84800700 0.06274900 1 O O23 1 0.56543200 0.84800700 0.93725100 1 O O24 1 0.06543200 0.65199300 0.56274900 1 O O25 1 0.42691400 0.34167500 0.24123500 1 O O26 1 0.43456800 0.34800700 0.56274900 1 O O27 1 0.57308600 0.84167500 0.25876500 1 O O28 1 0.07308600 0.65832500 0.24123500 1 O O29 1 0.93456800 0.15199300 0.93725100 1 O O30 1 0.07308600 0.84167500 0.74123500 1 O O31 1 0.56543200 0.65199300 0.43725100 1 O O32 1 0.92691400 0.15832500 0.25876500 1 O O33 1 0.57308600 0.65832500 0.75876500 1 O O34 1 0.93456800 0.34800700 0.43725100 1 O O35 1 0.43456800 0.15199300 0.06274900 1 " 757608,mp-757608,False,0.014372280637255486,-1.720033194803923,2003,"# generated using pymatgen data_Hg2P2H4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04463600 _cell_length_b 7.54475643 _cell_length_c 8.10762811 _cell_angle_alpha 84.91393930 _cell_angle_beta 75.12871583 _cell_angle_gamma 73.57107620 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2P2H4O9 _chemical_formula_sum 'Hg4 P4 H8 O18' _cell_volume 399.42256239 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.18931900 0.23093600 0.52132700 1 Hg Hg1 1 0.26373700 0.63579800 0.75469900 1 Hg Hg2 1 0.73626300 0.36420200 0.24530100 1 Hg Hg3 1 0.81068100 0.76906400 0.47867300 1 P P4 1 0.22262100 0.53645100 0.18807700 1 P P5 1 0.33079700 0.79554200 0.36157800 1 P P6 1 0.66920300 0.20445800 0.63842200 1 P P7 1 0.77737900 0.46354900 0.81192300 1 H H8 1 0.17757200 0.10303400 0.14448600 1 H H9 1 0.16663000 0.27039800 0.01414300 1 H H10 1 0.20134200 0.02961100 0.87020900 1 H H11 1 0.58306500 0.02481000 0.26126600 1 H H12 1 0.41693500 0.97519000 0.73873400 1 H H13 1 0.79865800 0.97038900 0.12979100 1 H H14 1 0.83337000 0.72960200 0.98585700 1 H H15 1 0.82242800 0.89696600 0.85551400 1 O O16 1 0.11051700 0.16322200 0.05303300 1 O O17 1 0.00768900 0.43093100 0.72758600 1 O O18 1 0.31222500 0.00410700 0.32248200 1 O O19 1 0.16441600 0.75934300 0.51800400 1 O O20 1 0.27584800 0.73245600 0.19582700 1 O O21 1 0.35730500 0.39020100 0.28394700 1 O O22 1 0.26902800 0.48653800 0.00047200 1 O O23 1 0.45386800 0.31256400 0.63063700 1 O O24 1 0.72782700 0.02500400 0.24505500 1 O O25 1 0.27217300 0.97499600 0.75494500 1 O O26 1 0.54613200 0.68743600 0.36936300 1 O O27 1 0.73097200 0.51346200 0.99952800 1 O O28 1 0.64269500 0.60979900 0.71605300 1 O O29 1 0.72415200 0.26754400 0.80417300 1 O O30 1 0.83558400 0.24065700 0.48199600 1 O O31 1 0.68777500 0.99589300 0.67751800 1 O O32 1 0.99231100 0.56906900 0.27241400 1 O O33 1 0.88948300 0.83677800 0.94696700 1 " 4189,mp-4189,False,0.007453926388888199,-0.5926055822222227,2003,"# generated using pymatgen data_Dy6FeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.22743053 _cell_length_b 8.22743053 _cell_length_c 4.14198300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000426 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy6FeSb2 _chemical_formula_sum 'Dy6 Fe1 Sb2' _cell_volume 242.81044953 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.23436600 0.00000000 0.00000000 1 Dy Dy1 1 0.76563400 0.76563400 0.00000000 1 Dy Dy2 1 0.00000000 0.23436600 0.00000000 1 Dy Dy3 1 0.60092900 0.00000000 0.50000000 1 Dy Dy4 1 0.39907100 0.39907100 0.50000000 1 Dy Dy5 1 0.00000000 0.60092900 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.33333300 0.66666700 0.00000000 1 Sb Sb8 1 0.66666700 0.33333300 0.00000000 1 " 757470,mp-757470,False,0.01005234677418887,-2.1107563325591396,2003,"# generated using pymatgen data_K2ZnP4(HO2)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.91730200 _cell_length_b 7.43535743 _cell_length_c 7.60860800 _cell_angle_alpha 81.00826855 _cell_angle_beta 73.96000094 _cell_angle_gamma 83.54755853 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2ZnP4(HO2)8 _chemical_formula_sum 'K2 Zn1 P4 H8 O16' _cell_volume 370.48564688 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10778700 0.73515700 0.29741600 1 K K1 1 0.89221300 0.26484300 0.70258400 1 Zn Zn2 1 0.50000000 0.50000000 0.50000000 1 P P3 1 0.32024800 0.27347700 0.24446900 1 P P4 1 0.25245600 0.81261100 0.75674600 1 P P5 1 0.74754400 0.18738900 0.24325400 1 P P6 1 0.67975200 0.72652300 0.75553100 1 H H7 1 0.04805000 0.27452100 0.07501300 1 H H8 1 0.24878400 0.04551400 0.46545000 1 H H9 1 0.39132400 0.18917900 0.71551400 1 H H10 1 0.37683200 0.33176000 0.85526200 1 H H11 1 0.62316800 0.66824000 0.14473800 1 H H12 1 0.60867600 0.81082100 0.28448600 1 H H13 1 0.75121600 0.95448600 0.53455000 1 H H14 1 0.95195000 0.72547900 0.92498700 1 O O15 1 0.23396200 0.35170800 0.08345500 1 O O16 1 0.23314600 0.08184900 0.33243200 1 O O17 1 0.29052900 0.39334000 0.39507900 1 O O18 1 0.25847900 0.01149100 0.66737200 1 O O19 1 0.07434600 0.78811700 0.93712500 1 O O20 1 0.25715200 0.67437600 0.62924500 1 O O21 1 0.55834800 0.23117300 0.15082800 1 O O22 1 0.54459500 0.70460800 0.26608400 1 O O23 1 0.45540500 0.29539200 0.73391600 1 O O24 1 0.44165200 0.76882700 0.84917200 1 O O25 1 0.74284800 0.32562400 0.37075500 1 O O26 1 0.92565400 0.21188300 0.06287500 1 O O27 1 0.74152100 0.98850900 0.33262800 1 O O28 1 0.70947100 0.60666000 0.60492100 1 O O29 1 0.76685400 0.91815100 0.66756800 1 O O30 1 0.76603800 0.64829200 0.91654500 1 " 1202483,mp-1202483,False,0.07902418761363617,-2.8859603873119126,2003,"# generated using pymatgen data_CsSi3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02040500 _cell_length_b 10.53242100 _cell_length_c 13.75237700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSi3O7 _chemical_formula_sum 'Cs4 Si12 O28' _cell_volume 727.18470062 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.04452700 0.90772900 0.74799600 1 Cs Cs1 1 0.45547300 0.09227100 0.24799600 1 Cs Cs2 1 0.54452700 0.59227100 0.25200400 1 Cs Cs3 1 0.95547300 0.40772900 0.75200400 1 Si Si4 1 0.01762300 0.08244600 0.49008300 1 Si Si5 1 0.48237700 0.91755400 0.99008300 1 Si Si6 1 0.51762300 0.41755400 0.50991700 1 Si Si7 1 0.98237700 0.58244600 0.00991700 1 Si Si8 1 0.52213900 0.15115100 0.60961900 1 Si Si9 1 0.97786100 0.84884900 0.10961900 1 Si Si10 1 0.02213900 0.34884900 0.39038100 1 Si Si11 1 0.47786100 0.65115100 0.89038100 1 Si Si12 1 0.09954800 0.79432400 0.44003800 1 Si Si13 1 0.40045200 0.20567600 0.94003800 1 Si Si14 1 0.59954800 0.70567600 0.55996200 1 Si Si15 1 0.90045200 0.29432400 0.05996200 1 O O16 1 0.60876600 0.11209700 0.71843000 1 O O17 1 0.89123400 0.88790300 0.21843000 1 O O18 1 0.10876600 0.38790300 0.28157000 1 O O19 1 0.39123400 0.61209700 0.78157000 1 O O20 1 0.21328400 0.11121200 0.58261200 1 O O21 1 0.28671600 0.88878800 0.08261200 1 O O22 1 0.71328400 0.38878800 0.41738800 1 O O23 1 0.78671600 0.61121200 0.91738800 1 O O24 1 0.40320900 0.75179300 0.47089600 1 O O25 1 0.09679100 0.24820700 0.97089600 1 O O26 1 0.90320900 0.74820700 0.52910400 1 O O27 1 0.59679100 0.25179300 0.02910400 1 O O28 1 0.09443600 0.95044800 0.43648100 1 O O29 1 0.40556400 0.04955200 0.93648100 1 O O30 1 0.59443600 0.54955200 0.56351900 1 O O31 1 0.90556400 0.45044800 0.06351900 1 O O32 1 0.55108200 0.30536300 0.59076500 1 O O33 1 0.94891800 0.69463700 0.09076500 1 O O34 1 0.05108200 0.19463700 0.40923500 1 O O35 1 0.44891800 0.80536300 0.90923500 1 O O36 1 0.71042000 0.07713700 0.52863500 1 O O37 1 0.78958000 0.92286300 0.02863500 1 O O38 1 0.21042000 0.42286300 0.47136500 1 O O39 1 0.28958000 0.57713700 0.97136500 1 O O40 1 0.02965200 0.73114100 0.33538000 1 O O41 1 0.47034800 0.26885900 0.83538000 1 O O42 1 0.52965200 0.76885900 0.66462000 1 O O43 1 0.97034800 0.23114100 0.16462000 1 " 698101,mp-698101,False,0.0007663870588219268,-1.7538377114705885,2003,"# generated using pymatgen data_U(HO)8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.86909313 _cell_length_b 7.86909313 _cell_length_c 8.58623795 _cell_angle_alpha 60.86418443 _cell_angle_beta 60.86418443 _cell_angle_gamma 51.51247872 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(HO)8 _chemical_formula_sum 'U2 H16 O16' _cell_volume 350.11938571 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.00000000 0.50000000 1 U U1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.77281300 0.72129200 0.82141700 1 H H3 1 0.27870800 0.22718700 0.67858300 1 H H4 1 0.22718700 0.27870800 0.17858300 1 H H5 1 0.72129200 0.77281300 0.32141700 1 H H6 1 0.74692700 0.74655400 0.63546200 1 H H7 1 0.25344600 0.25307300 0.86453800 1 H H8 1 0.25307300 0.25344600 0.36453800 1 H H9 1 0.74655400 0.74692700 0.13546200 1 H H10 1 0.67317800 0.53517000 0.57118200 1 H H11 1 0.46483000 0.32682200 0.92881800 1 H H12 1 0.32682200 0.46483000 0.42881800 1 H H13 1 0.53517000 0.67317800 0.07118200 1 H H14 1 0.46094500 0.77289900 0.60145000 1 H H15 1 0.22710100 0.53905500 0.89855000 1 H H16 1 0.53905500 0.22710100 0.39855000 1 H H17 1 0.77289900 0.46094500 0.10145000 1 O O18 1 0.05241100 0.82558800 0.80561800 1 O O19 1 0.17441200 0.94758900 0.69438200 1 O O20 1 0.94758900 0.17441200 0.19438200 1 O O21 1 0.82558800 0.05241100 0.30561800 1 O O22 1 0.75007200 0.25543700 0.56675400 1 O O23 1 0.74456300 0.24992800 0.93324600 1 O O24 1 0.24992800 0.74456300 0.43324600 1 O O25 1 0.25543700 0.75007200 0.06675400 1 O O26 1 0.80132800 0.79129400 0.68361500 1 O O27 1 0.20870600 0.19867200 0.81638500 1 O O28 1 0.19867200 0.20870600 0.31638500 1 O O29 1 0.79129400 0.80132800 0.18361500 1 O O30 1 0.62791900 0.69193800 0.54991100 1 O O31 1 0.30806200 0.37208100 0.95008900 1 O O32 1 0.37208100 0.30806200 0.45008900 1 O O33 1 0.69193800 0.62791900 0.04991100 1 " 17100,mp-17100,False,0.0,-2.3794487903787878,2003,"# generated using pymatgen data_In2P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.62309400 _cell_length_b 7.65664700 _cell_length_c 8.61560011 _cell_angle_alpha 73.62886449 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In2P2O7 _chemical_formula_sum 'In8 P8 O28' _cell_volume 672.35755095 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.67978300 0.32813000 0.06470400 1 In In1 1 0.17978300 0.67187000 0.43529600 1 In In2 1 0.32021700 0.67187000 0.93529600 1 In In3 1 0.82021700 0.32813000 0.56470400 1 In In4 1 0.60079400 0.73916000 0.24165400 1 In In5 1 0.10079400 0.26084000 0.25834600 1 In In6 1 0.39920600 0.26084000 0.75834600 1 In In7 1 0.89920600 0.73916000 0.74165400 1 P P8 1 0.63495500 0.93599400 0.80914700 1 P P9 1 0.13495500 0.06400600 0.69085300 1 P P10 1 0.36504500 0.06400600 0.19085300 1 P P11 1 0.86504500 0.93599400 0.30914700 1 P P12 1 0.59786300 0.62995200 0.67449700 1 P P13 1 0.09786300 0.37004800 0.82550300 1 P P14 1 0.40213700 0.37004800 0.32550300 1 P P15 1 0.90213700 0.62995200 0.17449700 1 O O16 1 0.60473500 0.81654700 0.97888000 1 O O17 1 0.10473500 0.18345300 0.52112000 1 O O18 1 0.39526500 0.18345300 0.02112000 1 O O19 1 0.89526500 0.81654700 0.47888000 1 O O20 1 0.57674700 0.12619500 0.76530800 1 O O21 1 0.07674700 0.87380500 0.73469200 1 O O22 1 0.42325300 0.87380500 0.23469200 1 O O23 1 0.92325300 0.12619500 0.26530800 1 O O24 1 0.56875200 0.83403300 0.68660800 1 O O25 1 0.06875200 0.16596700 0.81339200 1 O O26 1 0.43124800 0.16596700 0.31339200 1 O O27 1 0.93124800 0.83403300 0.18660800 1 O O28 1 0.72910000 0.57268000 0.74987200 1 O O29 1 0.22910000 0.42732000 0.75012800 1 O O30 1 0.27090000 0.42732000 0.25012800 1 O O31 1 0.77090000 0.57268000 0.24987200 1 O O32 1 0.90768400 0.63587200 0.99853100 1 O O33 1 0.40768400 0.36412800 0.50146900 1 O O34 1 0.09231600 0.36412800 0.00146900 1 O O35 1 0.59231600 0.63587200 0.49853100 1 O O36 1 0.77601800 0.95501900 0.76627800 1 O O37 1 0.27601800 0.04498100 0.73372200 1 O O38 1 0.22398200 0.04498100 0.23372200 1 O O39 1 0.72398200 0.95501900 0.26627800 1 O O40 1 0.99601700 0.49276600 0.72124500 1 O O41 1 0.49601700 0.50723400 0.77875500 1 O O42 1 0.00398300 0.50723400 0.27875500 1 O O43 1 0.50398300 0.49276600 0.22124500 1 " 757218,mp-757218,False,0.0,-1.3686216239383717,2003,"# generated using pymatgen data_K4Na2H18Pd(IO10)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.84111800 _cell_length_b 7.31155503 _cell_length_c 10.97592638 _cell_angle_alpha 93.86337747 _cell_angle_beta 104.54878302 _cell_angle_gamma 94.27610213 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4Na2H18Pd(IO10)2 _chemical_formula_sum 'K4 Na2 H18 Pd1 I2 O20' _cell_volume 527.81067308 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.09957700 0.33113800 0.61597800 1 K K1 1 0.08541800 0.31835700 0.13919900 1 K K2 1 0.91458200 0.68164300 0.86080100 1 K K3 1 0.90042300 0.66886200 0.38402200 1 Na Na4 1 0.29367200 0.83141200 0.23283600 1 Na Na5 1 0.70632800 0.16858800 0.76716400 1 H H6 1 0.14480800 0.13909500 0.86315700 1 H H7 1 0.17691700 0.35722200 0.87903200 1 H H8 1 0.09179500 0.11142400 0.37960200 1 H H9 1 0.30740400 0.01224500 0.56784100 1 H H10 1 0.36132600 0.64586800 0.46473300 1 H H11 1 0.32940500 0.13031900 0.39107600 1 H H12 1 0.54615700 0.46587400 0.87673800 1 H H13 1 0.38856500 0.49059100 0.36651500 1 H H14 1 0.65166600 0.38457600 0.00403900 1 H H15 1 0.34833400 0.61542400 0.99596100 1 H H16 1 0.61143500 0.50940900 0.63348500 1 H H17 1 0.45384300 0.53412600 0.12326200 1 H H18 1 0.67059500 0.86968100 0.60892400 1 H H19 1 0.63867400 0.35413200 0.53526700 1 H H20 1 0.69259600 0.98775500 0.43215900 1 H H21 1 0.90820500 0.88857600 0.62039800 1 H H22 1 0.82308300 0.64277800 0.12096800 1 H H23 1 0.85519200 0.86090500 0.13684300 1 Pd Pd24 1 0.50000000 0.00000000 0.00000000 1 I I25 1 0.34366800 0.79403600 0.74054400 1 I I26 1 0.65633200 0.20596400 0.25945600 1 O O27 1 0.07209000 0.25291500 0.86591400 1 O O28 1 0.08351100 0.73209900 0.63757900 1 O O29 1 0.23601900 0.92802700 0.86765800 1 O O30 1 0.33753400 0.57572400 0.82269000 1 O O31 1 0.21529900 0.04131400 0.39915700 1 O O32 1 0.35519300 0.03815500 0.66183000 1 O O33 1 0.31008600 0.59888300 0.37361200 1 O O34 1 0.48189700 0.70028000 0.62579100 1 O O35 1 0.60270100 0.89443700 0.85532200 1 O O36 1 0.33211000 0.59762700 0.08196200 1 O O37 1 0.66789000 0.40237300 0.91803800 1 O O38 1 0.39729900 0.10556300 0.14467800 1 O O39 1 0.51810300 0.29972000 0.37420900 1 O O40 1 0.68991400 0.40111700 0.62638800 1 O O41 1 0.64480700 0.96184500 0.33817000 1 O O42 1 0.78470100 0.95868600 0.60084300 1 O O43 1 0.66246600 0.42427600 0.17731000 1 O O44 1 0.76398100 0.07197300 0.13234200 1 O O45 1 0.91648900 0.26790100 0.36242100 1 O O46 1 0.92791000 0.74708500 0.13408600 1 " 1078544,mp-1078544,False,0.0,-0.3685450709999998,2003,"# generated using pymatgen data_Sc2InCu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34055100 _cell_length_b 7.34055100 _cell_length_c 3.38432000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2InCu2 _chemical_formula_sum 'Sc4 In2 Cu4' _cell_volume 182.35964630 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.16816500 0.33183500 0.00000000 1 Sc Sc1 1 0.83183500 0.66816500 0.00000000 1 Sc Sc2 1 0.66816500 0.16816500 0.00000000 1 Sc Sc3 1 0.33183500 0.83183500 0.00000000 1 In In4 1 0.00000000 0.00000000 0.50000000 1 In In5 1 0.50000000 0.50000000 0.50000000 1 Cu Cu6 1 0.37608600 0.12391400 0.50000000 1 Cu Cu7 1 0.62391400 0.87608600 0.50000000 1 Cu Cu8 1 0.87608600 0.37608600 0.50000000 1 Cu Cu9 1 0.12391400 0.62391400 0.50000000 1 " 556777,mp-556777,False,0.06689953083333311,-2.181552359444444,2003,"# generated using pymatgen data_Li2CO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.65344648 _cell_length_b 4.65344648 _cell_length_c 5.38293100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000676 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2CO3 _chemical_formula_sum 'Li4 C2 O6' _cell_volume 100.94826543 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.33333300 0.66666700 0.00000000 1 Li Li1 1 0.66666700 0.33333300 0.00000000 1 Li Li2 1 0.33333300 0.66666700 0.50000000 1 Li Li3 1 0.66666700 0.33333300 0.50000000 1 C C4 1 0.00000000 0.00000000 0.25000000 1 C C5 1 0.00000000 0.00000000 0.75000000 1 O O6 1 0.71990900 0.00000000 0.75000000 1 O O7 1 0.28009100 0.00000000 0.25000000 1 O O8 1 0.00000000 0.71990900 0.75000000 1 O O9 1 0.00000000 0.28009100 0.25000000 1 O O10 1 0.28009100 0.28009100 0.75000000 1 O O11 1 0.71990900 0.71990900 0.25000000 1 " 554879,mp-554879,False,0.02883794895833347,-0.5398302620312503,2003,"# generated using pymatgen data_CuHgSBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09921900 _cell_length_b 10.16260000 _cell_length_c 19.05441400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHgSBr _chemical_formula_sum 'Cu8 Hg8 S8 Br8' _cell_volume 793.78255493 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.00000000 0.93564000 0.08855800 1 Cu Cu1 1 0.00000000 0.56436000 0.58855800 1 Cu Cu2 1 0.00000000 0.41744600 0.88494400 1 Cu Cu3 1 0.00000000 0.58255400 0.11505600 1 Cu Cu4 1 0.00000000 0.91744600 0.61505600 1 Cu Cu5 1 0.00000000 0.08255400 0.38494400 1 Cu Cu6 1 0.00000000 0.43564000 0.41144200 1 Cu Cu7 1 0.00000000 0.06436000 0.91144200 1 Hg Hg8 1 0.50000000 0.01453600 0.75762900 1 Hg Hg9 1 0.50000000 0.24713500 0.61025300 1 Hg Hg10 1 0.50000000 0.98546400 0.24237100 1 Hg Hg11 1 0.50000000 0.48546400 0.25762900 1 Hg Hg12 1 0.50000000 0.51453600 0.74237100 1 Hg Hg13 1 0.50000000 0.74713500 0.88974700 1 Hg Hg14 1 0.50000000 0.25286500 0.11025300 1 Hg Hg15 1 0.50000000 0.75286500 0.38974700 1 S S16 1 0.50000000 0.48806100 0.61462900 1 S S17 1 0.50000000 0.00966500 0.62945400 1 S S18 1 0.50000000 0.99033500 0.37054600 1 S S19 1 0.50000000 0.98806100 0.88537100 1 S S20 1 0.50000000 0.49033500 0.12945400 1 S S21 1 0.50000000 0.50966500 0.87054600 1 S S22 1 0.50000000 0.01193900 0.11462900 1 S S23 1 0.50000000 0.51193900 0.38537100 1 Br Br24 1 0.00000000 0.73974800 0.01512300 1 Br Br25 1 0.00000000 0.74483400 0.22642400 1 Br Br26 1 0.00000000 0.75516600 0.72642400 1 Br Br27 1 0.00000000 0.26025200 0.98487700 1 Br Br28 1 0.00000000 0.76025200 0.51512300 1 Br Br29 1 0.00000000 0.25516600 0.77357600 1 Br Br30 1 0.00000000 0.24483400 0.27357600 1 Br Br31 1 0.00000000 0.23974800 0.48487700 1 " 698295,mp-698295,False,0.21870569242857218,-0.22253494557142922,2003,"# generated using pymatgen data_CoH14C10(N4O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82041859 _cell_length_b 7.82041859 _cell_length_c 8.27926812 _cell_angle_alpha 69.66590548 _cell_angle_beta 69.66590548 _cell_angle_gamma 56.69294494 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoH14C10(N4O)2 _chemical_formula_sum 'Co1 H14 C10 N8 O2' _cell_volume 388.79509865 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.00000000 0.00000000 0.50000000 1 H H1 1 0.50490700 0.26464500 0.82335100 1 H H2 1 0.26464500 0.50490700 0.82335100 1 H H3 1 0.49509300 0.73535500 0.17664900 1 H H4 1 0.73535500 0.49509300 0.17664900 1 H H5 1 0.22977700 0.22977700 0.23313500 1 H H6 1 0.77022300 0.77022300 0.76686500 1 H H7 1 0.24673500 0.24673500 0.72168600 1 H H8 1 0.75326500 0.75326500 0.27831400 1 H H9 1 0.25581000 0.01662000 0.87366000 1 H H10 1 0.01662000 0.25581000 0.87366000 1 H H11 1 0.74419000 0.98338000 0.12634000 1 H H12 1 0.98338000 0.74419000 0.12634000 1 H H13 1 0.38155500 0.38155500 0.01365400 1 H H14 1 0.61844500 0.61844500 0.98634600 1 C C15 1 0.76583900 0.46049500 0.58102700 1 C C16 1 0.46049500 0.76583900 0.58102700 1 C C17 1 0.23416100 0.53950500 0.41897300 1 C C18 1 0.53950500 0.23416100 0.41897300 1 C C19 1 0.18288700 0.18288700 0.15162800 1 C C20 1 0.81711300 0.81711300 0.84837200 1 C C21 1 0.18626100 0.18626100 0.85562200 1 C C22 1 0.81373900 0.81373900 0.14437800 1 C C23 1 0.35443800 0.35443800 0.90548400 1 C C24 1 0.64556200 0.64556200 0.09451600 1 N N25 1 0.89405500 0.30203000 0.53370900 1 N N26 1 0.30203000 0.89405500 0.53370900 1 N N27 1 0.10594500 0.69797000 0.46629100 1 N N28 1 0.69797000 0.10594500 0.46629100 1 N N29 1 0.63221700 0.63221700 0.63997700 1 N N30 1 0.36778300 0.36778300 0.36002300 1 N N31 1 0.23903300 0.23903300 0.97811400 1 N N32 1 0.76096700 0.76096700 0.02188600 1 O O33 1 0.08336300 0.08336300 0.22005100 1 O O34 1 0.91663700 0.91663700 0.77994900 1 " 554929,mp-554929,False,0.02136482124999972,-3.185723809357366,2003,"# generated using pymatgen data_CsNdNb2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50021700 _cell_length_b 5.56824200 _cell_length_c 11.46714300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNdNb2O7 _chemical_formula_sum 'Cs2 Nd2 Nb4 O14' _cell_volume 351.19890585 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.73933500 0.74864800 0.50000000 1 Cs Cs1 1 0.26066500 0.24864800 0.50000000 1 Nd Nd2 1 0.25043600 0.28180600 0.00000000 1 Nd Nd3 1 0.74956400 0.78180600 0.00000000 1 Nb Nb4 1 0.74886400 0.24157900 0.20031900 1 Nb Nb5 1 0.74886400 0.24157900 0.79968100 1 Nb Nb6 1 0.25113600 0.74157900 0.79968100 1 Nb Nb7 1 0.25113600 0.74157900 0.20031900 1 O O8 1 0.03393900 0.01060800 0.85806000 1 O O9 1 0.67081900 0.20679600 0.00000000 1 O O10 1 0.32918100 0.70679600 0.00000000 1 O O11 1 0.80157100 0.24750300 0.64499800 1 O O12 1 0.55373200 0.92633400 0.80949100 1 O O13 1 0.19842900 0.74750300 0.64499800 1 O O14 1 0.96606100 0.51060800 0.85806000 1 O O15 1 0.44626800 0.42633400 0.80949100 1 O O16 1 0.03393900 0.01060800 0.14194000 1 O O17 1 0.44626800 0.42633400 0.19050900 1 O O18 1 0.80157100 0.24750300 0.35500200 1 O O19 1 0.96606100 0.51060800 0.14194000 1 O O20 1 0.55373200 0.92633400 0.19050900 1 O O21 1 0.19842900 0.74750300 0.35500200 1 " 557373,mp-557373,False,0.006088470952382075,-0.7428920189285709,2003,"# generated using pymatgen data_Cu2WS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56233402 _cell_length_b 6.56233402 _cell_length_c 6.56233402 _cell_angle_alpha 130.86267016 _cell_angle_beta 130.86267016 _cell_angle_gamma 72.03135831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2WS4 _chemical_formula_sum 'Cu2 W1 S4' _cell_volume 158.06681266 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.50000000 1 Cu Cu1 1 0.00000000 0.50000000 0.50000000 1 W W2 1 0.00000000 0.00000000 0.00000000 1 S S3 1 0.88533000 0.35984500 0.00000000 1 S S4 1 0.35984500 0.88533000 0.00000000 1 S S5 1 0.11467000 0.11467000 0.47451500 1 S S6 1 0.64015500 0.64015500 0.52548500 1 " 3890,mp-3890,False,0.04392385052631731,0.04392385052631647,2003,"# generated using pymatgen data_Sm2Cr2Fe15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40080617 _cell_length_b 6.40080617 _cell_length_c 6.40080672 _cell_angle_alpha 82.28631614 _cell_angle_beta 82.28631614 _cell_angle_gamma 82.28632622 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Cr2Fe15 _chemical_formula_sum 'Sm2 Cr2 Fe15' _cell_volume 255.70907063 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.65751600 0.65751600 0.65751600 1 Sm Sm1 1 0.34248400 0.34248400 0.34248400 1 Cr Cr2 1 0.08606700 0.08606700 0.08606700 1 Cr Cr3 1 0.91393300 0.91393300 0.91393300 1 Fe Fe4 1 0.33855900 0.33855900 0.84452000 1 Fe Fe5 1 0.84452000 0.33855900 0.33855900 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Fe Fe7 1 0.00000000 0.50000000 0.00000000 1 Fe Fe8 1 0.50000000 0.00000000 0.00000000 1 Fe Fe9 1 0.70190600 0.29809400 0.00000000 1 Fe Fe10 1 0.29809400 0.00000000 0.70190600 1 Fe Fe11 1 0.00000000 0.70190600 0.29809400 1 Fe Fe12 1 0.29809400 0.70190600 0.00000000 1 Fe Fe13 1 0.70190600 0.00000000 0.29809400 1 Fe Fe14 1 0.00000000 0.29809400 0.70190600 1 Fe Fe15 1 0.15548000 0.66144100 0.66144100 1 Fe Fe16 1 0.66144100 0.66144100 0.15548000 1 Fe Fe17 1 0.66144100 0.15548000 0.66144100 1 Fe Fe18 1 0.33855900 0.84452000 0.33855900 1 " 555131,mp-555131,False,0.0,-1.900267803232759,2003,"# generated using pymatgen data_CsCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.19055200 _cell_length_b 6.72319700 _cell_length_c 8.74454579 _cell_angle_alpha 83.06311849 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCO2 _chemical_formula_sum 'Cs8 C8 O16' _cell_volume 653.09113549 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.79586500 0.28544100 0.51756500 1 Cs Cs1 1 0.70413500 0.28544100 0.01756500 1 Cs Cs2 1 0.20413500 0.71455900 0.48243500 1 Cs Cs3 1 0.91254100 0.77059600 0.83134400 1 Cs Cs4 1 0.58745900 0.77059600 0.33134400 1 Cs Cs5 1 0.29586500 0.71455900 0.98243500 1 Cs Cs6 1 0.08745900 0.22940400 0.16865600 1 Cs Cs7 1 0.41254100 0.22940400 0.66865600 1 C C8 1 0.89024600 0.83315200 0.33302300 1 C C9 1 0.94267100 0.69051800 0.22552100 1 C C10 1 0.60975400 0.83315200 0.83302300 1 C C11 1 0.10975400 0.16684800 0.66697700 1 C C12 1 0.44267100 0.30948200 0.27447900 1 C C13 1 0.39024600 0.16684800 0.16697700 1 C C14 1 0.05732900 0.30948200 0.77447900 1 C C15 1 0.55732900 0.69051800 0.72552100 1 O O16 1 0.95183900 0.27321900 0.82646400 1 O O17 1 0.54816100 0.27321900 0.32646400 1 O O18 1 0.45183900 0.72678100 0.67353600 1 O O19 1 0.04816100 0.72678100 0.17353600 1 O O20 1 0.89115400 0.77588900 0.47689000 1 O O21 1 0.62434600 0.54765300 0.69438100 1 O O22 1 0.84745400 0.99773500 0.26716100 1 O O23 1 0.15254600 0.00226500 0.73283900 1 O O24 1 0.12434600 0.45234700 0.80561900 1 O O25 1 0.39115400 0.22411100 0.02311000 1 O O26 1 0.60884600 0.77588900 0.97689000 1 O O27 1 0.10884600 0.22411100 0.52311000 1 O O28 1 0.65254600 0.99773500 0.76716100 1 O O29 1 0.37565400 0.45234700 0.30561900 1 O O30 1 0.34745400 0.00226500 0.23283900 1 O O31 1 0.87565400 0.54765300 0.19438100 1 " 557437,mp-557437,False,0.0,-0.8134605578416668,2003,"# generated using pymatgen data_KBi(PS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57116300 _cell_length_b 6.75892600 _cell_length_c 10.05756110 _cell_angle_alpha 87.78096277 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBi(PS3)2 _chemical_formula_sum 'K2 Bi2 P4 S12' _cell_volume 514.28892332 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.47519500 0.70164600 0.49805600 1 K K1 1 0.97519500 0.29835400 0.50194400 1 Bi Bi2 1 0.22799500 0.21058900 0.98241900 1 Bi Bi3 1 0.72799500 0.78941100 0.01758100 1 P P4 1 0.68447100 0.31233300 0.82836700 1 P P5 1 0.95922000 0.79608000 0.29771000 1 P P6 1 0.18447100 0.68766700 0.17163300 1 P P7 1 0.45922000 0.20392000 0.70229000 1 S S8 1 0.77190700 0.57223800 0.75001100 1 S S9 1 0.53979000 0.17728100 0.51685400 1 S S10 1 0.76852900 0.58856600 0.26910400 1 S S11 1 0.57013700 0.34469000 0.01396100 1 S S12 1 0.37979900 0.95244400 0.80956200 1 S S13 1 0.26852900 0.41143400 0.73089600 1 S S14 1 0.07013700 0.65531000 0.98603900 1 S S15 1 0.87979900 0.04755600 0.19043800 1 S S16 1 0.03979000 0.82271900 0.48314600 1 S S17 1 0.37184800 0.90875700 0.16994500 1 S S18 1 0.87184800 0.09124300 0.83005500 1 S S19 1 0.27190700 0.42776200 0.24998900 1 " 1079489,mp-1079489,False,0.04437299000000028,-0.46758927500000025,2003,"# generated using pymatgen data_Zr2InAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64674300 _cell_length_b 7.64674300 _cell_length_c 3.60755600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2InAu2 _chemical_formula_sum 'Zr4 In2 Au4' _cell_volume 210.94346219 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.17046400 0.32953600 0.00000000 1 Zr Zr1 1 0.82953600 0.67046400 0.00000000 1 Zr Zr2 1 0.67046400 0.17046400 0.00000000 1 Zr Zr3 1 0.32953600 0.82953600 0.00000000 1 In In4 1 0.00000000 0.00000000 0.50000000 1 In In5 1 0.50000000 0.50000000 0.50000000 1 Au Au6 1 0.37115700 0.12884300 0.50000000 1 Au Au7 1 0.62884300 0.87115700 0.50000000 1 Au Au8 1 0.87115700 0.37115700 0.50000000 1 Au Au9 1 0.12884300 0.62884300 0.50000000 1 " 16857,mp-16857,False,0.15272152307151998,-0.018508836465517535,2003,"# generated using pymatgen data_LaMn3Ni2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.12675279 _cell_length_b 9.12675279 _cell_length_c 4.16100800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000574 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMn3Ni2 _chemical_formula_sum 'La3 Mn9 Ni6' _cell_volume 300.16616183 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.66666700 0.33333300 0.50000000 1 La La1 1 0.33333300 0.66666700 0.50000000 1 La La2 1 0.00000000 0.00000000 0.00000000 1 Mn Mn3 1 0.00000000 0.50000000 0.00000000 1 Mn Mn4 1 0.50000000 0.50000000 0.00000000 1 Mn Mn5 1 0.50000000 0.00000000 0.00000000 1 Mn Mn6 1 0.69572300 0.00000000 0.50000000 1 Mn Mn7 1 0.69572300 0.69572300 0.50000000 1 Mn Mn8 1 0.00000000 0.30427700 0.50000000 1 Mn Mn9 1 0.00000000 0.69572300 0.50000000 1 Mn Mn10 1 0.30427700 0.00000000 0.50000000 1 Mn Mn11 1 0.30427700 0.30427700 0.50000000 1 Ni Ni12 1 0.82013400 0.17986600 0.00000000 1 Ni Ni13 1 0.17986600 0.82013400 0.00000000 1 Ni Ni14 1 0.64026900 0.82013400 0.00000000 1 Ni Ni15 1 0.35973100 0.17986600 0.00000000 1 Ni Ni16 1 0.17986600 0.35973100 0.00000000 1 Ni Ni17 1 0.82013400 0.64026900 0.00000000 1 " 11738,mp-11738,False,0.0,-1.500918565295438,2003,"# generated using pymatgen data_Na3PS3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57406163 _cell_length_b 7.57406163 _cell_length_c 5.97102100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 101.10009146 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3PS3O _chemical_formula_sum 'Na6 P2 S6 O2' _cell_volume 336.12799454 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.91545800 0.68163600 0.25329100 1 Na Na1 1 0.63089400 0.36910600 0.70518900 1 Na Na2 1 0.36910600 0.63089400 0.20518900 1 Na Na3 1 0.31836400 0.08454200 0.25329100 1 Na Na4 1 0.08454200 0.31836400 0.75329100 1 Na Na5 1 0.68163600 0.91545800 0.75329100 1 P P6 1 0.79425000 0.20575000 0.14557000 1 P P7 1 0.20575000 0.79425000 0.64557000 1 S S8 1 0.04502500 0.31075200 0.27116200 1 S S9 1 0.62090900 0.37909100 0.23121800 1 S S10 1 0.37909100 0.62090900 0.73121800 1 S S11 1 0.95497500 0.68924800 0.77116200 1 S S12 1 0.68924800 0.95497500 0.27116200 1 S S13 1 0.31075200 0.04502500 0.77116200 1 O O14 1 0.80304600 0.19695400 0.88721600 1 O O15 1 0.19695400 0.80304600 0.38721500 1 " 643710,mp-643710,False,0.08137557249999983,-0.4800796099568961,2003,"# generated using pymatgen data_Cs3B12H12I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46972952 _cell_length_b 7.46972952 _cell_length_c 7.46972971 _cell_angle_alpha 93.31641814 _cell_angle_beta 93.31641814 _cell_angle_gamma 93.31642632 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3B12H12I _chemical_formula_sum 'Cs3 B12 H12 I1' _cell_volume 414.60881444 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.50000000 0.00000000 1 Cs Cs1 1 0.00000000 0.50000000 0.50000000 1 Cs Cs2 1 0.50000000 0.00000000 0.50000000 1 B B3 1 0.05588500 0.21941500 0.05588500 1 B B4 1 0.05588500 0.05588500 0.21941500 1 B B5 1 0.21941500 0.05588500 0.05588500 1 B B6 1 0.94411500 0.78058500 0.94411500 1 B B7 1 0.94411500 0.94411500 0.78058500 1 B B8 1 0.78058500 0.94411500 0.94411500 1 B B9 1 0.88527600 0.15085700 0.88527600 1 B B10 1 0.88527600 0.88527600 0.15085700 1 B B11 1 0.15085700 0.88527600 0.88527600 1 B B12 1 0.11472400 0.84914300 0.11472400 1 B B13 1 0.11472400 0.11472400 0.84914300 1 B B14 1 0.84914300 0.11472400 0.11472400 1 H H15 1 0.90430300 0.62404100 0.90430300 1 H H16 1 0.90430300 0.90430300 0.62404100 1 H H17 1 0.62404100 0.90430300 0.90430300 1 H H18 1 0.09569700 0.37595900 0.09569700 1 H H19 1 0.09569700 0.09569700 0.37595900 1 H H20 1 0.37595900 0.09569700 0.09569700 1 H H21 1 0.80271400 0.25741300 0.80271400 1 H H22 1 0.80271400 0.80271400 0.25741300 1 H H23 1 0.25741300 0.80271400 0.80271400 1 H H24 1 0.19728600 0.74258700 0.19728600 1 H H25 1 0.19728600 0.19728600 0.74258700 1 H H26 1 0.74258700 0.19728600 0.19728600 1 I I27 1 0.50000000 0.50000000 0.50000000 1 " 644103,mp-644103,False,0.008614103541667362,-2.936713188125,2003,"# generated using pymatgen data_CaSiSnO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63326100 _cell_length_b 5.64441720 _cell_length_c 7.26416186 _cell_angle_alpha 103.98049041 _cell_angle_beta 103.76110221 _cell_angle_gamma 106.05738856 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaSiSnO5 _chemical_formula_sum 'Ca2 Si2 Sn2 O10' _cell_volume 203.56599419 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.83917600 0.16288200 0.24594000 1 Ca Ca1 1 0.16082400 0.83711800 0.75406000 1 Si Si2 1 0.81746300 0.18145100 0.74939900 1 Si Si3 1 0.18253700 0.81854900 0.25060100 1 Sn Sn4 1 0.50000000 0.50000000 0.50000000 1 Sn Sn5 1 0.50000000 0.50000000 0.00000000 1 O O6 1 0.41109000 0.58977700 0.75062500 1 O O7 1 0.58891000 0.41022300 0.24937500 1 O O8 1 0.10587900 0.24184800 0.91289200 1 O O9 1 0.89412100 0.75815200 0.08710800 1 O O10 1 0.75977100 0.89242900 0.58862400 1 O O11 1 0.24022900 0.10757100 0.41137600 1 O O12 1 0.17677000 0.60257900 0.37064300 1 O O13 1 0.82323000 0.39742100 0.62935700 1 O O14 1 0.39931200 0.82434300 0.12992800 1 O O15 1 0.60068800 0.17565700 0.87007200 1 " 732337,mp-732337,False,0.03272188895833317,-0.688817724583334,2003,"# generated using pymatgen data_H6PbCBr3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.06459100 _cell_length_b 8.77600700 _cell_length_c 12.08306300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H6PbCBr3N _chemical_formula_sum 'H24 Pb4 C4 Br12 N4' _cell_volume 855.17766092 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.50873500 0.65522500 0.31927000 1 H H1 1 0.00873500 0.84477500 0.18073000 1 H H2 1 0.49126500 0.34477500 0.81927000 1 H H3 1 0.99126500 0.15522500 0.68073000 1 H H4 1 0.49126500 0.34477500 0.68073000 1 H H5 1 0.99126500 0.15522500 0.81927000 1 H H6 1 0.50873500 0.65522500 0.18073000 1 H H7 1 0.00873500 0.84477500 0.31927000 1 H H8 1 0.67827200 0.59530400 0.25000000 1 H H9 1 0.17827200 0.90469600 0.25000000 1 H H10 1 0.32172800 0.40469600 0.75000000 1 H H11 1 0.82172800 0.09530400 0.75000000 1 H H12 1 0.52402800 0.37841100 0.32436500 1 H H13 1 0.02402800 0.12158900 0.17563500 1 H H14 1 0.47597200 0.62158900 0.82436500 1 H H15 1 0.97597200 0.87841100 0.67563500 1 H H16 1 0.47597200 0.62158900 0.67563500 1 H H17 1 0.97597200 0.87841100 0.82436500 1 H H18 1 0.52402800 0.37841100 0.17563500 1 H H19 1 0.02402800 0.12158900 0.32436500 1 H H20 1 0.34586900 0.44386200 0.25000000 1 H H21 1 0.84586900 0.05613800 0.25000000 1 H H22 1 0.65413100 0.55613800 0.75000000 1 H H23 1 0.15413100 0.94386200 0.75000000 1 Pb Pb24 1 0.50000000 0.00000000 0.00000000 1 Pb Pb25 1 0.00000000 0.50000000 0.50000000 1 Pb Pb26 1 0.50000000 0.00000000 0.50000000 1 Pb Pb27 1 0.00000000 0.50000000 0.00000000 1 C C28 1 0.48106500 0.43774800 0.25000000 1 C C29 1 0.98106500 0.06225200 0.25000000 1 C C30 1 0.51893500 0.56225200 0.75000000 1 C C31 1 0.01893500 0.93774800 0.75000000 1 Br Br32 1 0.46697100 0.01811500 0.25000000 1 Br Br33 1 0.96697100 0.48188500 0.25000000 1 Br Br34 1 0.53302900 0.98188500 0.75000000 1 Br Br35 1 0.03302900 0.51811500 0.75000000 1 Br Br36 1 0.79577600 0.78895300 0.02936000 1 Br Br37 1 0.29577600 0.71104700 0.47064000 1 Br Br38 1 0.20422400 0.21104700 0.52936000 1 Br Br39 1 0.70422400 0.28895300 0.97064000 1 Br Br40 1 0.20422400 0.21104700 0.97064000 1 Br Br41 1 0.70422400 0.28895300 0.52936000 1 Br Br42 1 0.79577600 0.78895300 0.47064000 1 Br Br43 1 0.29577600 0.71104700 0.02936000 1 N N44 1 0.54913500 0.59625000 0.25000000 1 N N45 1 0.04913500 0.90375000 0.25000000 1 N N46 1 0.45086500 0.40375000 0.75000000 1 N N47 1 0.95086500 0.09625000 0.75000000 1 " 725556,mp-725556,False,0.0,-2.547532494615385,2003,"# generated using pymatgen data_Pu2SiO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.27760273 _cell_length_b 10.27760273 _cell_length_c 10.27760273 _cell_angle_alpha 139.49040470 _cell_angle_beta 139.49040470 _cell_angle_gamma 58.62786993 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pu2SiO10 _chemical_formula_sum 'Pu4 Si2 O20' _cell_volume 453.80605904 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pu Pu0 1 0.32274700 0.32274700 0.00000000 1 Pu Pu1 1 0.07274700 0.57274700 0.50000000 1 Pu Pu2 1 0.42725300 0.92725300 0.50000000 1 Pu Pu3 1 0.67725300 0.67725300 0.00000000 1 Si Si4 1 0.50000000 0.50000000 0.00000000 1 Si Si5 1 0.25000000 0.75000000 0.50000000 1 O O6 1 0.57897600 0.32927300 0.24970300 1 O O7 1 0.07956900 0.32927300 0.75029700 1 O O8 1 0.07927300 0.82897600 0.74970300 1 O O9 1 0.07927300 0.32956900 0.25029700 1 O O10 1 0.17102400 0.92072700 0.25029700 1 O O11 1 0.67043100 0.92072700 0.74970300 1 O O12 1 0.67072700 0.42102400 0.75029700 1 O O13 1 0.67072700 0.92043100 0.24970300 1 O O14 1 0.43946500 0.61183700 0.17237200 1 O O15 1 0.36183700 0.68946500 0.67237200 1 O O16 1 0.01709300 0.68946500 0.32762800 1 O O17 1 0.43946500 0.26709300 0.82762800 1 O O18 1 0.31053500 0.63816300 0.32762800 1 O O19 1 0.38816300 0.56053500 0.82762800 1 O O20 1 0.73290700 0.56053500 0.17237200 1 O O21 1 0.31053500 0.98290700 0.67237200 1 O O22 1 0.21949500 0.21949500 0.00000000 1 O O23 1 0.96949500 0.46949500 0.50000000 1 O O24 1 0.53050500 0.03050500 0.50000000 1 O O25 1 0.78050500 0.78050500 0.00000000 1 " 1078387,mp-1078387,False,0.010601817256950419,-0.5342491953124995,2003,"# generated using pymatgen data_FeCu3S4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35175115 _cell_length_b 6.35175115 _cell_length_c 6.35175115 _cell_angle_alpha 131.44757802 _cell_angle_beta 131.44757802 _cell_angle_gamma 71.10292929 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCu3S4 _chemical_formula_sum 'Fe1 Cu3 S4' _cell_volume 140.96742233 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Cu Cu2 1 0.75000000 0.25000000 0.50000000 1 Cu Cu3 1 0.25000000 0.75000000 0.50000000 1 S S4 1 0.12108900 0.63384800 0.00000000 1 S S5 1 0.63384800 0.12108900 0.00000000 1 S S6 1 0.87891100 0.87891100 0.51276000 1 S S7 1 0.36615200 0.36615200 0.48724000 1 " 557637,mp-557637,False,0.0,-0.9273447062239585,2003,"# generated using pymatgen data_Hg2SeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11570992 _cell_length_b 9.11570992 _cell_length_c 9.11570992 _cell_angle_alpha 126.68579904 _cell_angle_beta 106.48530665 _cell_angle_gamma 96.82309147 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2SeO3 _chemical_formula_sum 'Hg8 Se4 O12' _cell_volume 539.97266438 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.43875500 0.85168800 0.07535200 1 Hg Hg1 1 0.22366400 0.13659700 0.57535200 1 Hg Hg2 1 0.43875500 0.36340300 0.58706700 1 Hg Hg3 1 0.56124500 0.63659700 0.41293300 1 Hg Hg4 1 0.77633600 0.35168800 0.91293300 1 Hg Hg5 1 0.56124500 0.14831200 0.92464800 1 Hg Hg6 1 0.77633600 0.86340300 0.42464800 1 Hg Hg7 1 0.22366400 0.64831200 0.08706700 1 Se Se8 1 0.83670500 0.29877100 0.53793400 1 Se Se9 1 0.76083700 0.79877100 0.96206600 1 Se Se10 1 0.16329500 0.70122900 0.46206600 1 Se Se11 1 0.23916300 0.20122900 0.03793400 1 O O12 1 0.35391200 0.38425000 0.30423800 1 O O13 1 0.63838100 0.17506900 0.46331200 1 O O14 1 0.08001200 0.88425000 0.53033800 1 O O15 1 0.71175600 0.67506900 0.03668800 1 O O16 1 0.36161900 0.82493100 0.53668800 1 O O17 1 0.64608800 0.61575000 0.69576200 1 O O18 1 0.64608800 0.95032600 0.03033800 1 O O19 1 0.91998800 0.45032600 0.80423800 1 O O20 1 0.08001200 0.54967400 0.19576200 1 O O21 1 0.28824400 0.32493100 0.96331200 1 O O22 1 0.35391200 0.04967400 0.96966200 1 O O23 1 0.91998800 0.11575000 0.46966200 1 " 726248,mp-726248,False,0.15583088700000047,-1.6057780209166665,2003,"# generated using pymatgen data_Li5Br3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.06927937 _cell_length_b 11.06927937 _cell_length_c 11.06927937 _cell_angle_alpha 159.34920589 _cell_angle_beta 159.34920589 _cell_angle_gamma 29.36722239 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li5Br3O2 _chemical_formula_sum 'Li5 Br3 O2' _cell_volume 168.60056644 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 Li Li1 1 0.68551100 0.68551100 0.00000000 1 Li Li2 1 0.31448900 0.31448900 0.00000000 1 Li Li3 1 0.09297300 0.59297300 0.50000000 1 Li Li4 1 0.40702700 0.90702700 0.50000000 1 Br Br5 1 0.00000000 0.00000000 0.00000000 1 Br Br6 1 0.18725100 0.18725100 0.00000000 1 Br Br7 1 0.81274900 0.81274900 0.00000000 1 O O8 1 0.59336900 0.59336900 0.00000000 1 O O9 1 0.40663100 0.40663100 0.00000000 1 " 557543,mp-557543,False,0.0,-3.097733536461538,2003,"# generated using pymatgen data_K3LuSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76515552 _cell_length_b 5.76515552 _cell_length_c 14.06423000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999451 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3LuSi2O7 _chemical_formula_sum 'K6 Lu2 Si4 O14' _cell_volume 404.82625460 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66666700 0.33333300 0.90837800 1 K K1 1 0.33333300 0.66666700 0.09162200 1 K K2 1 0.66666700 0.33333300 0.59162200 1 K K3 1 0.33333300 0.66666700 0.40837800 1 K K4 1 0.00000000 0.00000000 0.75000000 1 K K5 1 0.00000000 0.00000000 0.25000000 1 Lu Lu6 1 0.00000000 0.00000000 0.00000000 1 Lu Lu7 1 0.00000000 0.00000000 0.50000000 1 Si Si8 1 0.66666700 0.33333300 0.36874700 1 Si Si9 1 0.66666700 0.33333300 0.13125300 1 Si Si10 1 0.33333300 0.66666700 0.86874700 1 Si Si11 1 0.33333300 0.66666700 0.63125300 1 O O12 1 0.17745900 0.35491900 0.59476800 1 O O13 1 0.82254100 0.17745900 0.09476800 1 O O14 1 0.64508100 0.82254100 0.90523200 1 O O15 1 0.82254100 0.64508100 0.09476800 1 O O16 1 0.17745900 0.82254100 0.90523200 1 O O17 1 0.82254100 0.64508100 0.40523200 1 O O18 1 0.82254100 0.17745900 0.40523200 1 O O19 1 0.17745900 0.82254100 0.59476800 1 O O20 1 0.64508100 0.82254100 0.59476800 1 O O21 1 0.35491900 0.17745900 0.09476800 1 O O22 1 0.66666700 0.33333300 0.25000000 1 O O23 1 0.17745900 0.35491900 0.90523200 1 O O24 1 0.35491900 0.17745900 0.40523200 1 O O25 1 0.33333300 0.66666700 0.75000000 1 " 555025,mp-555025,False,0.0,-2.421364251597223,2003,"# generated using pymatgen data_MoP2PbO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.23213934 _cell_length_b 10.23213934 _cell_length_c 6.66840885 _cell_angle_alpha 81.70331250 _cell_angle_beta 81.70331250 _cell_angle_gamma 90.42435725 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoP2PbO8 _chemical_formula_sum 'Mo4 P8 Pb4 O32' _cell_volume 683.33886563 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.27530000 0.99156600 0.68657500 1 Mo Mo1 1 0.99156600 0.27530000 0.18657500 1 Mo Mo2 1 0.72470000 0.00843400 0.31342500 1 Mo Mo3 1 0.00843400 0.72470000 0.81342500 1 P P4 1 0.98411400 0.79213200 0.30252600 1 P P5 1 0.49363700 0.76294700 0.53643900 1 P P6 1 0.50636300 0.23705300 0.46356100 1 P P7 1 0.20786800 0.01588600 0.19747400 1 P P8 1 0.23705300 0.50636300 0.96356100 1 P P9 1 0.76294700 0.49363700 0.03643900 1 P P10 1 0.01588600 0.20786800 0.69747400 1 P P11 1 0.79213200 0.98411400 0.80252600 1 Pb Pb12 1 0.49061000 0.26189900 0.95795500 1 Pb Pb13 1 0.73810100 0.50939000 0.54204500 1 Pb Pb14 1 0.26189900 0.49061000 0.45795500 1 Pb Pb15 1 0.50939000 0.73810100 0.04204500 1 O O16 1 0.15534000 0.15651100 0.66976900 1 O O17 1 0.86805300 0.13194700 0.25000000 1 O O18 1 0.84466000 0.84348900 0.33023100 1 O O19 1 0.15651100 0.15534000 0.16976900 1 O O20 1 0.29192900 0.98318000 0.00221600 1 O O21 1 0.58275600 0.67352100 0.66276900 1 O O22 1 0.41724400 0.32647900 0.33723100 1 O O23 1 0.67352100 0.58275600 0.16276900 1 O O24 1 0.01122900 0.71117800 0.12716100 1 O O25 1 0.32647900 0.41724400 0.83723100 1 O O26 1 0.28882200 0.98877100 0.37283900 1 O O27 1 0.13347500 0.42654600 0.13355700 1 O O28 1 0.07842900 0.92157100 0.25000000 1 O O29 1 0.13194700 0.86805300 0.75000000 1 O O30 1 0.16269000 0.59165900 0.80492500 1 O O31 1 0.58923400 0.31815000 0.58235300 1 O O32 1 0.86652500 0.57345400 0.86644300 1 O O33 1 0.31815000 0.58923400 0.08235300 1 O O34 1 0.70807100 0.01682000 0.99778400 1 O O35 1 0.41076600 0.68185000 0.41764700 1 O O36 1 0.01682000 0.70807100 0.49778400 1 O O37 1 0.57345400 0.86652500 0.36644300 1 O O38 1 0.40834100 0.83731000 0.69507500 1 O O39 1 0.84348900 0.84466000 0.83023100 1 O O40 1 0.83731000 0.40834100 0.19507500 1 O O41 1 0.59165900 0.16269000 0.30492500 1 O O42 1 0.92157100 0.07842900 0.75000000 1 O O43 1 0.98877100 0.28882200 0.87283900 1 O O44 1 0.42654600 0.13347500 0.63355700 1 O O45 1 0.98318000 0.29192900 0.50221600 1 O O46 1 0.68185000 0.41076600 0.91764700 1 O O47 1 0.71117800 0.01122900 0.62716100 1 " 643776,mp-643776,False,0.0,-1.4908820277784713,2003,"# generated using pymatgen data_Na2ZnH4(SeO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.69296100 _cell_length_b 5.99225767 _cell_length_c 7.34929972 _cell_angle_alpha 108.46125542 _cell_angle_beta 99.08060897 _cell_angle_gamma 107.61369011 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2ZnH4(SeO5)2 _chemical_formula_sum 'Na2 Zn1 H4 Se2 O10' _cell_volume 217.55722667 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.33882900 0.71106300 0.25087400 1 Na Na1 1 0.66117100 0.28893700 0.74912600 1 Zn Zn2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.85718900 0.87325900 0.61352600 1 H H4 1 0.14281100 0.12674100 0.38647400 1 H H5 1 0.07837000 0.15024700 0.70256800 1 H H6 1 0.92163000 0.84975300 0.29743200 1 Se Se7 1 0.33264900 0.66225800 0.75959700 1 Se Se8 1 0.66735100 0.33774200 0.24040300 1 O O9 1 0.09530300 0.66374800 0.87204600 1 O O10 1 0.90469700 0.33625200 0.12795400 1 O O11 1 0.60752000 0.75655800 0.93979100 1 O O12 1 0.39248000 0.24344200 0.06020900 1 O O13 1 0.35159400 0.83285100 0.62071600 1 O O14 1 0.64840600 0.16714900 0.37928400 1 O O15 1 0.27646800 0.35665700 0.62351600 1 O O16 1 0.72353200 0.64334300 0.37648400 1 O O17 1 0.92932400 0.03869100 0.73017000 1 O O18 1 0.07067600 0.96130900 0.26983000 1 " 20217,mp-20217,False,0.0,-1.3897535615416672,2003,"# generated using pymatgen data_EuPS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.56796100 _cell_length_b 6.69120100 _cell_length_c 11.34753534 _cell_angle_alpha 55.74037134 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuPS3 _chemical_formula_sum 'Eu4 P4 S12' _cell_volume 474.92476699 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.38270100 0.78878800 0.24958500 1 Eu Eu1 1 0.11729900 0.78878800 0.74958500 1 Eu Eu2 1 0.88270100 0.21121200 0.25041500 1 Eu Eu3 1 0.61729900 0.21121200 0.75041500 1 P P4 1 0.60470300 0.87093900 0.56500200 1 P P5 1 0.89529700 0.87093900 0.06500200 1 P P6 1 0.39529700 0.12906100 0.43499800 1 P P7 1 0.10470300 0.12906100 0.93499800 1 S S8 1 0.49931500 0.63306700 0.76040000 1 S S9 1 0.00068500 0.63306700 0.26040000 1 S S10 1 0.68678000 0.72189400 0.45928300 1 S S11 1 0.81322000 0.72189400 0.95928300 1 S S12 1 0.79895600 0.08874100 0.55943200 1 S S13 1 0.70104400 0.08874100 0.05943200 1 S S14 1 0.50068500 0.36693300 0.23960000 1 S S15 1 0.99931500 0.36693300 0.73960000 1 S S16 1 0.31322000 0.27810600 0.54071700 1 S S17 1 0.18678000 0.27810600 0.04071700 1 S S18 1 0.29895600 0.91125900 0.94056800 1 S S19 1 0.20104400 0.91125900 0.44056800 1 " 729796,mp-729796,False,0.7798145000961547,-0.790567047115384,2003,"# generated using pymatgen data_Bi(CO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47257400 _cell_length_b 9.59828900 _cell_length_c 10.11249553 _cell_angle_alpha 81.22562473 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi(CO3)3 _chemical_formula_sum 'Bi4 C12 O36' _cell_volume 812.74607802 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.09268700 0.81551800 0.91288800 1 Bi Bi1 1 0.59268700 0.18448200 0.58711200 1 Bi Bi2 1 0.90731300 0.18448200 0.08711200 1 Bi Bi3 1 0.40731300 0.81551800 0.41288800 1 C C4 1 0.97491000 0.51413000 0.07116300 1 C C5 1 0.47491000 0.48587000 0.42883700 1 C C6 1 0.02509000 0.48587000 0.92883700 1 C C7 1 0.52509000 0.51413000 0.57116300 1 C C8 1 0.38047100 0.91943500 0.72610500 1 C C9 1 0.88047100 0.08056500 0.77389500 1 C C10 1 0.61952900 0.08056500 0.27389500 1 C C11 1 0.11952900 0.91943500 0.22610600 1 C C12 1 0.38249500 0.02774800 0.82573100 1 C C13 1 0.88249500 0.97225200 0.67426900 1 C C14 1 0.61750500 0.97225200 0.17426900 1 C C15 1 0.11750500 0.02774800 0.32573100 1 O O16 1 0.98418000 0.63891400 0.09516900 1 O O17 1 0.48418000 0.36108600 0.40483100 1 O O18 1 0.01582000 0.36108600 0.90483100 1 O O19 1 0.51582000 0.63891400 0.59516900 1 O O20 1 0.92713800 0.40933400 0.15396500 1 O O21 1 0.42713800 0.59066600 0.34603500 1 O O22 1 0.07286200 0.59066600 0.84603500 1 O O23 1 0.57286200 0.40933400 0.65396500 1 O O24 1 0.28867700 0.81486900 0.74713100 1 O O25 1 0.78867700 0.18513100 0.75286900 1 O O26 1 0.71132300 0.18513100 0.25286900 1 O O27 1 0.21132300 0.81486900 0.24713100 1 O O28 1 0.46991600 0.94606300 0.62437900 1 O O29 1 0.96991600 0.05393700 0.87562100 1 O O30 1 0.53008400 0.05393700 0.37562100 1 O O31 1 0.03008400 0.94606300 0.12437900 1 O O32 1 0.45850400 0.14233000 0.79035700 1 O O33 1 0.95850400 0.85767000 0.70964300 1 O O34 1 0.54149600 0.85767000 0.20964300 1 O O35 1 0.04149600 0.14233000 0.29035700 1 O O36 1 0.30560600 0.99724800 0.93209000 1 O O37 1 0.80560600 0.00275200 0.56791000 1 O O38 1 0.69439400 0.00275200 0.06791000 1 O O39 1 0.19439400 0.99724800 0.43209000 1 O O40 1 0.65254900 0.77442800 0.91204200 1 O O41 1 0.15254900 0.22557200 0.58795800 1 O O42 1 0.34745100 0.22557200 0.08795800 1 O O43 1 0.84745100 0.77442800 0.41204200 1 O O44 1 0.45103300 0.65206200 0.00550300 1 O O45 1 0.95103300 0.34793800 0.49449700 1 O O46 1 0.54896700 0.34793800 0.99449700 1 O O47 1 0.04896700 0.65206200 0.50550300 1 O O48 1 0.09941800 0.34073500 0.51987100 1 O O49 1 0.59941800 0.65926500 0.98012900 1 O O50 1 0.90058200 0.65926500 0.48012900 1 O O51 1 0.40058200 0.34073500 0.01987100 1 " 1203024,mp-1203024,False,0.11131836761364156,-2.091903521704545,2003,"# generated using pymatgen data_Sb2IrC3O3F13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66146100 _cell_length_b 8.93403418 _cell_length_c 10.91336768 _cell_angle_alpha 110.64528979 _cell_angle_beta 102.88582663 _cell_angle_gamma 88.46591310 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb2IrC3O3F13 _chemical_formula_sum 'Sb4 Ir2 C6 O6 F26' _cell_volume 769.11587882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.32139900 0.24830800 0.63924300 1 Sb Sb1 1 0.67860100 0.75169200 0.36075700 1 Sb Sb2 1 0.68033000 0.79443400 0.83875600 1 Sb Sb3 1 0.31967000 0.20556600 0.16124400 1 Ir Ir4 1 0.21865600 0.69782900 0.70350600 1 Ir Ir5 1 0.78134400 0.30217100 0.29649400 1 C C6 1 0.11748100 0.89172400 0.75145900 1 C C7 1 0.88251900 0.10827600 0.24854100 1 C C8 1 0.19858300 0.70140600 0.51818000 1 C C9 1 0.80141700 0.29859400 0.48182000 1 C C10 1 0.23379600 0.68532200 0.88452100 1 C C11 1 0.76620400 0.31467800 0.11547900 1 O O12 1 0.05296000 0.00800000 0.77898200 1 O O13 1 0.94704000 0.99200000 0.22101800 1 O O14 1 0.19005700 0.70588600 0.41416700 1 O O15 1 0.80994300 0.29411400 0.58583300 1 O O16 1 0.23790600 0.67412900 0.98559400 1 O O17 1 0.76209400 0.32587100 0.01440600 1 F F18 1 0.01927100 0.56993800 0.64523000 1 F F19 1 0.98072900 0.43006200 0.35477000 1 F F20 1 0.33322900 0.48366900 0.64473300 1 F F21 1 0.66677100 0.51633100 0.35526700 1 F F22 1 0.13630300 0.21310200 0.49721800 1 F F23 1 0.86369700 0.78689800 0.50278200 1 F F24 1 0.45459900 0.20128900 0.51575500 1 F F25 1 0.54540100 0.79871100 0.48424500 1 F F26 1 0.19184300 0.33000000 0.76592100 1 F F27 1 0.80815700 0.67000000 0.23407900 1 F F28 1 0.29795000 0.03369800 0.63231100 1 F F29 1 0.70205000 0.96630200 0.36768900 1 F F30 1 0.50392800 0.30255400 0.78271400 1 F F31 1 0.49607200 0.69744600 0.21728600 1 F F32 1 0.44255300 0.81894200 0.76179000 1 F F33 1 0.55744700 0.18105800 0.23821000 1 F F34 1 0.67199800 0.97667300 0.99595300 1 F F35 1 0.32800200 0.02332700 0.00404700 1 F F36 1 0.66889200 0.61562400 0.67723500 1 F F37 1 0.33110800 0.38437600 0.32276500 1 F F38 1 0.59887300 0.66408900 0.91741500 1 F F39 1 0.40112700 0.33591100 0.08258500 1 F F40 1 0.72693300 0.93954800 0.75867900 1 F F41 1 0.27306700 0.06045200 0.24132100 1 F F42 1 0.89910000 0.77309200 0.90737000 1 F F43 1 0.10090000 0.22690800 0.09263000 1 " 643793,mp-643793,False,0.0,-1.5314474759090912,2003,"# generated using pymatgen data_Cu3H2(OF2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84982000 _cell_length_b 5.60704500 _cell_length_c 9.88098393 _cell_angle_alpha 58.92951107 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu3H2(OF2)2 _chemical_formula_sum 'Cu6 H4 O4 F8' _cell_volume 230.14628260 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.53852900 0.33656600 0.67443700 1 Cu Cu1 1 0.96147100 0.33656600 0.17443700 1 Cu Cu2 1 0.46147100 0.66343400 0.32556300 1 Cu Cu3 1 0.03852900 0.66343400 0.82556300 1 Cu Cu4 1 0.50000000 0.00000000 0.50000000 1 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.86749300 0.32675200 0.46304900 1 H H7 1 0.63250700 0.32675200 0.96304900 1 H H8 1 0.13250700 0.67324800 0.53695100 1 H H9 1 0.36749300 0.67324800 0.03695100 1 O O10 1 0.66856700 0.32413900 0.48906700 1 O O11 1 0.83143300 0.32413900 0.98906700 1 O O12 1 0.33143300 0.67586100 0.51093300 1 O O13 1 0.16856700 0.67586100 0.01093300 1 F F14 1 0.71399600 0.04186700 0.32132600 1 F F15 1 0.78600400 0.04186700 0.82132600 1 F F16 1 0.28600400 0.95813300 0.67867400 1 F F17 1 0.21399600 0.95813300 0.17867400 1 F F18 1 0.64194500 0.67350500 0.15049000 1 F F19 1 0.85805500 0.67350500 0.65049000 1 F F20 1 0.35805500 0.32649500 0.84951000 1 F F21 1 0.14194500 0.32649500 0.34951000 1 " 644278,mp-644278,False,0.01511125099999866,-0.6013333746666667,2003,"# generated using pymatgen data_Y2H2C _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.67190164 _cell_length_b 3.67190164 _cell_length_c 6.02386200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999357 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2H2C _chemical_formula_sum 'Y2 H2 C1' _cell_volume 70.33763358 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.66666700 0.33333300 0.77467200 1 Y Y1 1 0.33333300 0.66666700 0.22532800 1 H H2 1 0.66666700 0.33333300 0.39148000 1 H H3 1 0.33333300 0.66666700 0.60852000 1 C C4 1 0.00000000 0.00000000 0.00000000 1 " 1104786,mp-1104786,False,0.0,-1.0835266523333322,2003,"# generated using pymatgen data_Ca6Cr2HN6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03316306 _cell_length_b 6.03316306 _cell_length_c 6.03316349 _cell_angle_alpha 96.36645365 _cell_angle_beta 96.36645365 _cell_angle_gamma 96.36645808 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca6Cr2HN6 _chemical_formula_sum 'Ca6 Cr2 H1 N6' _cell_volume 215.20777509 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.62570000 0.10902200 0.78658800 1 Ca Ca1 1 0.10902200 0.78658800 0.62570000 1 Ca Ca2 1 0.78658800 0.62570000 0.10902200 1 Ca Ca3 1 0.37430000 0.89097800 0.21341200 1 Ca Ca4 1 0.89097800 0.21341200 0.37430000 1 Ca Ca5 1 0.21341200 0.37430000 0.89097800 1 Cr Cr6 1 0.62160500 0.62160500 0.62160500 1 Cr Cr7 1 0.37839500 0.37839500 0.37839500 1 H H8 1 0.00000000 0.00000000 0.00000000 1 N N9 1 0.72541200 0.84652800 0.47145800 1 N N10 1 0.84652800 0.47145800 0.72541200 1 N N11 1 0.47145800 0.72541200 0.84652800 1 N N12 1 0.27458800 0.15347200 0.52854200 1 N N13 1 0.15347200 0.52854200 0.27458800 1 N N14 1 0.52854200 0.27458800 0.15347200 1 " 705059,mp-705059,False,0.041061636437496496,-2.0433746501666668,2003,"# generated using pymatgen data_TlNi4(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75270362 _cell_length_b 8.75270362 _cell_length_c 9.76835400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 137.65100744 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlNi4(PO4)3 _chemical_formula_sum 'Tl2 Ni8 P6 O24' _cell_volume 504.12326481 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.97379900 0.02620100 0.46468000 1 Tl Tl1 1 0.02620100 0.97379900 0.96468000 1 Ni Ni2 1 0.04697500 0.45386100 0.99814400 1 Ni Ni3 1 0.95302500 0.54613900 0.49814400 1 Ni Ni4 1 0.62178100 0.37821900 0.19755600 1 Ni Ni5 1 0.37821900 0.62178100 0.69755600 1 Ni Ni6 1 0.45386100 0.04697500 0.49814400 1 Ni Ni7 1 0.54613900 0.95302500 0.99814400 1 Ni Ni8 1 0.37987400 0.62012600 0.23349500 1 Ni Ni9 1 0.62012600 0.37987400 0.73349500 1 P P10 1 0.53382900 0.46617100 0.48738700 1 P P11 1 0.17981100 0.82018900 0.21166500 1 P P12 1 0.82018900 0.17981100 0.71166500 1 P P13 1 0.20037700 0.79962300 0.78618300 1 P P14 1 0.46617100 0.53382900 0.98738700 1 P P15 1 0.79962300 0.20037700 0.28618300 1 O O16 1 0.47078900 0.52921100 0.82948900 1 O O17 1 0.22518600 0.39349600 0.05257500 1 O O18 1 0.77481400 0.60650400 0.55257500 1 O O19 1 0.73199100 0.26800900 0.63593000 1 O O20 1 0.55499900 0.44500100 0.03171300 1 O O21 1 0.21915200 0.78084800 0.62856800 1 O O22 1 0.93846300 0.66867200 0.16531600 1 O O23 1 0.33132800 0.06153700 0.16531600 1 O O24 1 0.60650400 0.77481400 0.05257500 1 O O25 1 0.66867200 0.93846300 0.66531600 1 O O26 1 0.44500100 0.55499900 0.53171300 1 O O27 1 0.63460400 0.95173000 0.33096600 1 O O28 1 0.95173000 0.63460400 0.83096600 1 O O29 1 0.06153700 0.33132800 0.66531600 1 O O30 1 0.36539600 0.04827000 0.83096600 1 O O31 1 0.28893700 0.71106300 0.85918600 1 O O32 1 0.71106300 0.28893700 0.35918600 1 O O33 1 0.39349600 0.22518600 0.55257500 1 O O34 1 0.19362700 0.80637300 0.36992600 1 O O35 1 0.52921100 0.47078900 0.32948900 1 O O36 1 0.80637300 0.19362700 0.86992600 1 O O37 1 0.04827000 0.36539600 0.33096600 1 O O38 1 0.26800900 0.73199100 0.13593000 1 O O39 1 0.78084800 0.21915200 0.12856800 1 " 555155,mp-555155,False,0.0,-3.191826036310805,2003,"# generated using pymatgen data_KNa2Y(Si2O5)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.24037440 _cell_length_b 10.24037440 _cell_length_c 10.24037440 _cell_angle_alpha 130.01227541 _cell_angle_beta 116.67647103 _cell_angle_gamma 84.72685876 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNa2Y(Si2O5)3 _chemical_formula_sum 'K2 Na4 Y2 Si12 O30' _cell_volume 703.90305061 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.43001300 0.25000000 0.18001300 1 K K1 1 0.56998700 0.75000000 0.81998700 1 Na Na2 1 0.75656300 0.75656300 0.50000000 1 Na Na3 1 0.24343700 0.24343700 0.50000000 1 Na Na4 1 0.75656300 0.25656300 0.00000000 1 Na Na5 1 0.24343700 0.74343700 0.00000000 1 Y Y6 1 0.50000000 0.50000000 0.00000000 1 Y Y7 1 0.00000000 0.00000000 0.00000000 1 Si Si8 1 0.38396700 0.02612900 0.70191500 1 Si Si9 1 0.06591500 0.35001200 0.71590300 1 Si Si10 1 0.17578600 0.81794800 0.70191500 1 Si Si11 1 0.13410900 0.85001200 0.28409700 1 Si Si12 1 0.86589100 0.14998800 0.71590300 1 Si Si13 1 0.61603300 0.31794800 0.64216200 1 Si Si14 1 0.61603300 0.97387100 0.29808500 1 Si Si15 1 0.93408500 0.64998800 0.28409700 1 Si Si16 1 0.82421400 0.52612900 0.64216200 1 Si Si17 1 0.82421400 0.18205200 0.29808500 1 Si Si18 1 0.38396700 0.68205200 0.35783800 1 Si Si19 1 0.17578600 0.47387100 0.35783800 1 O O20 1 0.83035900 0.72250300 0.72565600 1 O O21 1 0.23836000 0.01355100 0.52974900 1 O O22 1 0.16964100 0.27749700 0.27434400 1 O O23 1 0.75588300 0.57255400 0.18332900 1 O O24 1 0.23836000 0.70861100 0.22480900 1 O O25 1 0.50315300 0.39529700 0.72565600 1 O O26 1 0.31925900 0.95586800 0.77512800 1 O O27 1 0.50315300 0.77749700 0.10785600 1 O O28 1 0.88922500 0.07255400 0.81667100 1 O O29 1 0.01619800 0.48644900 0.22480900 1 O O30 1 0.68074100 0.04413200 0.22487200 1 O O31 1 0.24411700 0.42744600 0.81667100 1 O O32 1 0.83035900 0.10470300 0.10785600 1 O O33 1 0.76164000 0.29138900 0.77519100 1 O O34 1 0.49684700 0.60470300 0.27434400 1 O O35 1 0.53014600 0.12118200 0.40896400 1 O O36 1 0.76164000 0.98644900 0.47025100 1 O O37 1 0.21221800 0.62118200 0.59103600 1 O O38 1 0.49684700 0.22250300 0.89214400 1 O O39 1 0.68074100 0.45586800 0.63660900 1 O O40 1 0.02499000 0.25000000 0.77499000 1 O O41 1 0.16964100 0.89529700 0.89214400 1 O O42 1 0.31925900 0.54413200 0.36339100 1 O O43 1 0.97501000 0.75000000 0.22501000 1 O O44 1 0.98380200 0.20861100 0.47025100 1 O O45 1 0.01619800 0.79138900 0.52974900 1 O O46 1 0.98380200 0.51355100 0.77519100 1 O O47 1 0.78778200 0.37881800 0.40896400 1 O O48 1 0.11077500 0.92744600 0.18332900 1 O O49 1 0.46985400 0.87881800 0.59103600 1 " 1203538,mp-1203538,False,0.5862377524305575,-1.2518015448888893,2003,"# generated using pymatgen data_KMo2C4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72177700 _cell_length_b 8.53061429 _cell_length_c 8.94411861 _cell_angle_alpha 93.90825688 _cell_angle_beta 91.98716595 _cell_angle_gamma 95.95114070 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMo2C4O11 _chemical_formula_sum 'K2 Mo4 C8 O22' _cell_volume 584.10709665 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.19872800 0.92715900 0.67223300 1 K K1 1 0.80127200 0.07284100 0.32776700 1 Mo Mo2 1 0.29702600 0.24995500 0.32219000 1 Mo Mo3 1 0.70297400 0.75004500 0.67781000 1 Mo Mo4 1 0.52107500 0.36030800 0.61973900 1 Mo Mo5 1 0.47892500 0.63969200 0.38026100 1 C C6 1 0.01716500 0.49370900 0.24805900 1 C C7 1 0.98283500 0.50629100 0.75194100 1 C C8 1 0.96450800 0.71800200 0.17977800 1 C C9 1 0.03549200 0.28199800 0.82022200 1 C C10 1 0.87826200 0.54403900 0.14685400 1 C C11 1 0.12173800 0.45596100 0.85314600 1 C C12 1 0.90829500 0.34426000 0.71531800 1 C C13 1 0.09170500 0.65574000 0.28468200 1 O O14 1 0.51778300 0.23228300 0.41891200 1 O O15 1 0.48221700 0.76771700 0.58108800 1 O O16 1 0.33467900 0.44819800 0.54549100 1 O O17 1 0.66532100 0.55180200 0.45450900 1 O O18 1 0.78564400 0.27658700 0.63043400 1 O O19 1 0.21435600 0.72341300 0.36956600 1 O O20 1 0.37750100 0.47147800 0.25473600 1 O O21 1 0.62249900 0.52852200 0.74526400 1 O O22 1 0.30180000 0.13931800 0.15427700 1 O O23 1 0.69820000 0.86068200 0.84572300 1 O O24 1 0.75460200 0.48041300 0.07159300 1 O O25 1 0.24539800 0.51958700 0.92840700 1 O O26 1 0.04584000 0.35816100 0.28161000 1 O O27 1 0.95416000 0.64183900 0.71839000 1 O O28 1 0.15782500 0.13554300 0.43355900 1 O O29 1 0.84217500 0.86445700 0.56644100 1 O O30 1 0.93806600 0.84424000 0.13539800 1 O O31 1 0.06193400 0.15576000 0.86460200 1 O O32 1 0.43349700 0.22366400 0.73681400 1 O O33 1 0.56650300 0.77633600 0.26318600 1 O O34 1 0.62902200 0.15780800 0.04684300 1 O O35 1 0.37097800 0.84219200 0.95315700 1 " 698313,mp-698313,False,0.06698985970237725,-1.5504118702380956,2003,"# generated using pymatgen data_Rb2CuH4(C2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04898608 _cell_length_b 9.00767442 _cell_length_c 9.05867635 _cell_angle_alpha 107.82091545 _cell_angle_beta 97.95200552 _cell_angle_gamma 97.92191771 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CuH4(C2O5)2 _chemical_formula_sum 'Rb4 Cu2 H8 C8 O20' _cell_volume 532.32406910 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.62872600 0.88079600 0.83244000 1 Rb Rb1 1 0.37127400 0.11920400 0.16756000 1 Rb Rb2 1 0.74391900 0.44978600 0.87169100 1 Rb Rb3 1 0.25608100 0.55021400 0.12830900 1 Cu Cu4 1 0.00000000 0.00000000 0.50000000 1 Cu Cu5 1 0.50000000 0.50000000 0.50000000 1 H H6 1 0.50267700 0.17210800 0.56198100 1 H H7 1 0.49732300 0.82789200 0.43801900 1 H H8 1 0.70554800 0.23099600 0.51466800 1 H H9 1 0.29445200 0.76900400 0.48533200 1 H H10 1 0.13765300 0.81784700 0.91750300 1 H H11 1 0.86234700 0.18215300 0.08249700 1 H H12 1 0.15206200 0.81204800 0.74465100 1 H H13 1 0.84793800 0.18795200 0.25534900 1 C C14 1 0.94355000 0.84898500 0.18159700 1 C C15 1 0.05645000 0.15101500 0.81840300 1 C C16 1 0.73704700 0.84339200 0.22400100 1 C C17 1 0.26295300 0.15660800 0.77599900 1 C C18 1 0.77835800 0.53496900 0.32460700 1 C C19 1 0.22164200 0.46503100 0.67539300 1 C C20 1 0.87145600 0.63392900 0.50037700 1 C C21 1 0.12854400 0.36607100 0.49962300 1 O O22 1 0.08754800 0.92393000 0.29680500 1 O O23 1 0.91245200 0.07607000 0.70319500 1 O O24 1 0.96089100 0.78140800 0.04194100 1 O O25 1 0.03910900 0.21859200 0.95805900 1 O O26 1 0.73497900 0.90900800 0.37274600 1 O O27 1 0.26502100 0.09099200 0.62725400 1 O O28 1 0.58840600 0.77775800 0.11972500 1 O O29 1 0.41159400 0.22224200 0.88027500 1 O O30 1 0.59889500 0.46360200 0.30147500 1 O O31 1 0.40110500 0.53639800 0.69852500 1 O O32 1 0.87474200 0.53099600 0.21845700 1 O O33 1 0.12525800 0.46900400 0.78154300 1 O O34 1 0.76624600 0.62130700 0.60298000 1 O O35 1 0.23375400 0.37869300 0.39702000 1 O O36 1 0.03796600 0.72041600 0.53460700 1 O O37 1 0.96203400 0.27958400 0.46539300 1 O O38 1 0.56982700 0.24463700 0.51539700 1 O O39 1 0.43017300 0.75536300 0.48460300 1 O O40 1 0.21634600 0.86677300 0.85655100 1 O O41 1 0.78365400 0.13322700 0.14344900 1 " 20172,mp-20172,False,0.06826748068965749,-0.5001976809770122,2003,"# generated using pymatgen data_ErMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06901700 _cell_length_b 7.00165200 _cell_length_c 7.91513100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErMnGe _chemical_formula_sum 'Er4 Mn4 Ge4' _cell_volume 225.50082381 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.25000000 0.52574800 0.18013300 1 Er Er1 1 0.75000000 0.47425200 0.81986700 1 Er Er2 1 0.25000000 0.02574800 0.31986700 1 Er Er3 1 0.75000000 0.97425200 0.68013300 1 Mn Mn4 1 0.75000000 0.36755800 0.44639900 1 Mn Mn5 1 0.25000000 0.13244200 0.94639900 1 Mn Mn6 1 0.75000000 0.86755800 0.05360100 1 Mn Mn7 1 0.25000000 0.63244200 0.55360100 1 Ge Ge8 1 0.25000000 0.27420300 0.62148500 1 Ge Ge9 1 0.75000000 0.22579700 0.12148500 1 Ge Ge10 1 0.25000000 0.77420300 0.87851500 1 Ge Ge11 1 0.75000000 0.72579700 0.37851500 1 " 1203534,mp-1203534,False,0.5275996113076937,-0.36566675096153856,2003,"# generated using pymatgen data_H3CN5O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.25509600 _cell_length_b 10.02381000 _cell_length_c 11.56918300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H3CN5O4 _chemical_formula_sum 'H12 C4 N20 O16' _cell_volume 609.41925362 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.99281200 0.34640100 0.05943500 1 H H1 1 0.49281200 0.15359900 0.94056500 1 H H2 1 0.00718800 0.84640100 0.44056500 1 H H3 1 0.50718800 0.65359900 0.55943500 1 H H4 1 0.24003000 0.39969800 0.15569700 1 H H5 1 0.74003000 0.10030200 0.84430300 1 H H6 1 0.75997000 0.89969800 0.34430300 1 H H7 1 0.25997000 0.60030200 0.65569700 1 H H8 1 0.07693900 0.74581000 0.12367100 1 H H9 1 0.57693900 0.75419000 0.87632900 1 H H10 1 0.92306100 0.24581000 0.37632900 1 H H11 1 0.42306100 0.25419000 0.62367100 1 C C12 1 0.01740000 0.54337900 0.08554600 1 C C13 1 0.51740000 0.95662100 0.91445400 1 C C14 1 0.98260000 0.04337900 0.41445400 1 C C15 1 0.48260000 0.45662100 0.58554600 1 N N16 1 0.83207500 0.59273400 0.01745800 1 N N17 1 0.33207500 0.90726600 0.98254200 1 N N18 1 0.16792500 0.09273400 0.48254200 1 N N19 1 0.66792500 0.40726600 0.51745800 1 N N20 1 0.09104400 0.41917600 0.10165200 1 N N21 1 0.59104400 0.08082400 0.89834800 1 N N22 1 0.90895600 0.91917600 0.39834800 1 N N23 1 0.40895600 0.58082400 0.60165200 1 N N24 1 0.13321500 0.64896200 0.14286700 1 N N25 1 0.63321500 0.85103800 0.85713300 1 N N26 1 0.86678500 0.14896200 0.35713300 1 N N27 1 0.36678500 0.35103800 0.64286700 1 N N28 1 0.67996700 0.50764000 0.95865300 1 N N29 1 0.17996700 0.99236000 0.04134700 1 N N30 1 0.32003300 0.00764000 0.54134700 1 N N31 1 0.82003300 0.49236000 0.45865300 1 N N32 1 0.34549200 0.64298700 0.21361500 1 N N33 1 0.84549200 0.85701300 0.78638500 1 N N34 1 0.65450800 0.14298700 0.28638500 1 N N35 1 0.15450800 0.35701300 0.71361500 1 O O36 1 0.69501400 0.38279300 0.96653400 1 O O37 1 0.19501400 0.11720700 0.03346600 1 O O38 1 0.30498600 0.88279300 0.53346600 1 O O39 1 0.80498600 0.61720700 0.46653400 1 O O40 1 0.51614100 0.56336200 0.89593000 1 O O41 1 0.01614100 0.93663800 0.10407000 1 O O42 1 0.48385900 0.06336200 0.60407000 1 O O43 1 0.98385900 0.43663800 0.39593000 1 O O44 1 0.45110100 0.53413100 0.22937900 1 O O45 1 0.95110100 0.96586900 0.77062100 1 O O46 1 0.54889900 0.03413100 0.27062100 1 O O47 1 0.04889900 0.46586900 0.72937900 1 O O48 1 0.41077800 0.75090900 0.25556100 1 O O49 1 0.91077800 0.74909100 0.74443900 1 O O50 1 0.58922200 0.25090900 0.24443900 1 O O51 1 0.08922200 0.24909100 0.75556100 1 " 753690,mp-753690,False,0.0,-1.8079183605303029,2003,"# generated using pymatgen data_Li4H3BrO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73056300 _cell_length_b 5.54069300 _cell_length_c 6.62468277 _cell_angle_alpha 85.97757494 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4H3BrO3 _chemical_formula_sum 'Li8 H6 Br2 O6' _cell_volume 283.05391609 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.75000000 0.92243600 0.91909700 1 Li Li1 1 0.47837500 0.64921700 0.13224200 1 Li Li2 1 0.02162500 0.64921700 0.13224200 1 Li Li3 1 0.75000000 0.59809800 0.69324900 1 Li Li4 1 0.25000000 0.40190200 0.30675100 1 Li Li5 1 0.97837500 0.35078300 0.86775800 1 Li Li6 1 0.52162500 0.35078300 0.86775800 1 Li Li7 1 0.25000000 0.07756400 0.08090300 1 H H8 1 0.47154800 0.79886300 0.77647000 1 H H9 1 0.02845200 0.79886300 0.77647000 1 H H10 1 0.25000000 0.82463800 0.35897800 1 H H11 1 0.75000000 0.17536200 0.64102200 1 H H12 1 0.97154800 0.20113700 0.22353000 1 H H13 1 0.52845200 0.20113700 0.22353000 1 Br Br14 1 0.75000000 0.82764700 0.33163900 1 Br Br15 1 0.25000000 0.17235300 0.66836100 1 O O16 1 0.94197400 0.70674700 0.85462600 1 O O17 1 0.55802600 0.70674700 0.85462600 1 O O18 1 0.25000000 0.75336100 0.22722100 1 O O19 1 0.75000000 0.24663900 0.77277900 1 O O20 1 0.44197400 0.29325300 0.14537400 1 O O21 1 0.05802600 0.29325300 0.14537400 1 " 699151,mp-699151,False,0.004111522435897186,-0.4778553625641025,2003,"# generated using pymatgen data_Sr6Mg7H26 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.55491849 _cell_length_b 9.55491849 _cell_length_c 11.56862421 _cell_angle_alpha 53.59571916 _cell_angle_beta 53.59571916 _cell_angle_gamma 34.30708007 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6Mg7H26 _chemical_formula_sum 'Sr6 Mg7 H26' _cell_volume 466.54375427 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.64446600 0.64446600 0.09273100 1 Sr Sr1 1 0.35553400 0.35553400 0.90726900 1 Sr Sr2 1 0.34208800 0.34208800 0.40215200 1 Sr Sr3 1 0.65791200 0.65791200 0.59784800 1 Sr Sr4 1 0.15022000 0.15022000 0.34683600 1 Sr Sr5 1 0.84978000 0.84978000 0.65316400 1 Mg Mg6 1 0.77873500 0.77873500 0.20859400 1 Mg Mg7 1 0.22126500 0.22126500 0.79140600 1 Mg Mg8 1 0.01312100 0.01312100 0.72383700 1 Mg Mg9 1 0.98687900 0.98687900 0.27616300 1 Mg Mg10 1 0.74307700 0.25692300 0.00000000 1 Mg Mg11 1 0.25692300 0.74307700 0.00000000 1 Mg Mg12 1 0.50000000 0.50000000 0.50000000 1 H H13 1 0.51124700 0.99986100 0.11913300 1 H H14 1 0.00013900 0.48875300 0.88086700 1 H H15 1 0.48875300 0.00013900 0.88086700 1 H H16 1 0.99986100 0.51124700 0.11913300 1 H H17 1 0.01258300 0.48220500 0.64685200 1 H H18 1 0.51779500 0.98741700 0.35314800 1 H H19 1 0.98741700 0.51779500 0.35314800 1 H H20 1 0.48220500 0.01258300 0.64685200 1 H H21 1 0.77911900 0.28058300 0.58171800 1 H H22 1 0.71941700 0.22088100 0.41828200 1 H H23 1 0.22088100 0.71941700 0.41828200 1 H H24 1 0.28058300 0.77911900 0.58171800 1 H H25 1 0.73175300 0.28624800 0.82347000 1 H H26 1 0.71375200 0.26824700 0.17653000 1 H H27 1 0.26824700 0.71375200 0.17653000 1 H H28 1 0.28624800 0.73175300 0.82347000 1 H H29 1 0.88264100 0.88264100 0.83053300 1 H H30 1 0.11735900 0.11735900 0.16946700 1 H H31 1 0.14652200 0.14652200 0.57725800 1 H H32 1 0.85347800 0.85347800 0.42274200 1 H H33 1 0.40654900 0.40654900 0.08049400 1 H H34 1 0.59345100 0.59345100 0.91950600 1 H H35 1 0.91218400 0.91218400 0.08237400 1 H H36 1 0.08781600 0.08781600 0.91762600 1 H H37 1 0.62931800 0.62931800 0.32809800 1 H H38 1 0.37068200 0.37068200 0.67190200 1 " 3468,mp-3468,False,0.0,-1.8649225544504304,2003,"# generated using pymatgen data_NaAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17068500 _cell_length_b 6.79042400 _cell_length_c 15.90307600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAsO2 _chemical_formula_sum 'Na8 As8 O16' _cell_volume 558.37518385 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.24269000 0.09849500 0.94964000 1 Na Na1 1 0.74269000 0.40150500 0.94964000 1 Na Na2 1 0.25731000 0.09849500 0.44964000 1 Na Na3 1 0.75731000 0.90150500 0.05036000 1 Na Na4 1 0.75731000 0.40150500 0.44964000 1 Na Na5 1 0.25731000 0.59849500 0.05036000 1 Na Na6 1 0.74269000 0.90150500 0.55036000 1 Na Na7 1 0.24269000 0.59849500 0.55036000 1 As As8 1 0.26799700 0.59873100 0.33935100 1 As As9 1 0.76799700 0.40126900 0.16064900 1 As As10 1 0.23200300 0.09873100 0.66064900 1 As As11 1 0.73200300 0.90126900 0.83935100 1 As As12 1 0.73200300 0.40126900 0.66064900 1 As As13 1 0.23200300 0.59873100 0.83935100 1 As As14 1 0.76799700 0.90126900 0.33935100 1 As As15 1 0.26799700 0.09873100 0.16064900 1 O O16 1 0.08166300 0.31375200 0.11691700 1 O O17 1 0.58166300 0.68624800 0.38308300 1 O O18 1 0.41833700 0.81375200 0.88308300 1 O O19 1 0.91833700 0.18624800 0.61691700 1 O O20 1 0.91833700 0.68624800 0.88308300 1 O O21 1 0.41833700 0.31375200 0.61691700 1 O O22 1 0.58166300 0.18624800 0.11691700 1 O O23 1 0.08166300 0.81375200 0.38308300 1 O O24 1 0.21088100 0.92981900 0.08141900 1 O O25 1 0.71088100 0.07018100 0.41858100 1 O O26 1 0.28911900 0.42981900 0.91858100 1 O O27 1 0.21088100 0.42981900 0.41858100 1 O O28 1 0.78911900 0.07018100 0.91858100 1 O O29 1 0.28911900 0.92981900 0.58141900 1 O O30 1 0.71088100 0.57018100 0.08141900 1 O O31 1 0.78911900 0.57018100 0.58141900 1 " 699243,mp-699243,False,0.031107368533330515,-3.1000096864,2003,"# generated using pymatgen data_La5MgRe3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67477500 _cell_length_b 5.67696150 _cell_length_c 10.26284953 _cell_angle_alpha 93.37332874 _cell_angle_beta 93.43182069 _cell_angle_gamma 90.72262507 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5MgRe3O16 _chemical_formula_sum 'La5 Mg1 Re3 O16' _cell_volume 329.41470137 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.51482500 0.02711500 0.19720600 1 La La1 1 0.48517500 0.97288500 0.80279400 1 La La2 1 0.03398300 0.50830900 0.20524900 1 La La3 1 0.96601700 0.49169100 0.79475100 1 La La4 1 0.00000000 0.00000000 0.50000000 1 Mg Mg5 1 0.50000000 0.50000000 0.00000000 1 Re Re6 1 0.44345400 0.44400500 0.60581600 1 Re Re7 1 0.55654600 0.55599500 0.39418400 1 Re Re8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.31049500 0.30451700 0.43504200 1 O O10 1 0.68950500 0.69548300 0.56495800 1 O O11 1 0.22160000 0.21994000 0.67552200 1 O O12 1 0.77840000 0.78006000 0.32447800 1 O O13 1 0.54225400 0.54514900 0.80191600 1 O O14 1 0.45774600 0.45485100 0.19808400 1 O O15 1 0.92905800 0.92085500 0.81621800 1 O O16 1 0.07094200 0.07914500 0.18378200 1 O O17 1 0.70121000 0.22978700 0.63630700 1 O O18 1 0.29879000 0.77021300 0.36369300 1 O O19 1 0.22359800 0.69636900 0.63382300 1 O O20 1 0.77640200 0.30363100 0.36617700 1 O O21 1 0.29785500 0.80218200 0.00087700 1 O O22 1 0.70214500 0.19781800 0.99912300 1 O O23 1 0.80927000 0.71908100 0.03745000 1 O O24 1 0.19073000 0.28091900 0.96255000 1 " 557144,mp-557144,False,0.006843794772727563,-1.927137520454545,2003,"# generated using pymatgen data_Rb2Cr2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.61719800 _cell_length_b 7.81542115 _cell_length_c 8.05204492 _cell_angle_alpha 108.97420231 _cell_angle_beta 90.88108406 _cell_angle_gamma 110.19136181 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Cr2O7 _chemical_formula_sum 'Rb4 Cr4 O14' _cell_volume 421.02794176 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.37883600 0.99253000 0.74763300 1 Rb Rb1 1 0.62116400 0.00747000 0.25236700 1 Rb Rb2 1 0.18830500 0.41622600 0.25267500 1 Rb Rb3 1 0.81169500 0.58377400 0.74732500 1 Cr Cr4 1 0.29891600 0.47707200 0.75546400 1 Cr Cr5 1 0.91613100 0.12062400 0.77656700 1 Cr Cr6 1 0.08386900 0.87937600 0.22343300 1 Cr Cr7 1 0.70108400 0.52292800 0.24453600 1 O O8 1 0.23496000 0.84872600 0.34762100 1 O O9 1 0.80614800 0.43879200 0.36053900 1 O O10 1 0.17679700 0.91692900 0.05081800 1 O O11 1 0.82320300 0.08307100 0.94918200 1 O O12 1 0.02768000 0.06339200 0.33401200 1 O O13 1 0.59887900 0.65773300 0.37278600 1 O O14 1 0.54076000 0.34049100 0.08995100 1 O O15 1 0.97232000 0.93660800 0.66598800 1 O O16 1 0.19385200 0.56120800 0.63946100 1 O O17 1 0.76504000 0.15127400 0.65237900 1 O O18 1 0.87256600 0.66274000 0.14090200 1 O O19 1 0.45924000 0.65950900 0.91004900 1 O O20 1 0.12743400 0.33726000 0.85909800 1 O O21 1 0.40112100 0.34226700 0.62721400 1 " 3523,mp-3523,False,0.011028688571427026,-3.650577067380953,2003,"# generated using pymatgen data_SrGd2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.48678200 _cell_length_b 10.25197600 _cell_length_c 12.15045900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrGd2O4 _chemical_formula_sum 'Sr4 Gd8 O16' _cell_volume 434.33523298 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.74734800 0.14827600 1 Sr Sr1 1 0.25000000 0.25265200 0.85172400 1 Sr Sr2 1 0.75000000 0.24734800 0.35172400 1 Sr Sr3 1 0.25000000 0.75265200 0.64827600 1 Gd Gd4 1 0.25000000 0.42373400 0.11171300 1 Gd Gd5 1 0.75000000 0.57626600 0.88828700 1 Gd Gd6 1 0.25000000 0.92373400 0.38828700 1 Gd Gd7 1 0.75000000 0.07626600 0.61171300 1 Gd Gd8 1 0.75000000 0.07928800 0.11205100 1 Gd Gd9 1 0.25000000 0.92071200 0.88794900 1 Gd Gd10 1 0.75000000 0.57928800 0.38794900 1 Gd Gd11 1 0.25000000 0.42071200 0.61205100 1 O O12 1 0.25000000 0.42568200 0.42157200 1 O O13 1 0.75000000 0.57431800 0.57842800 1 O O14 1 0.25000000 0.92568200 0.07842800 1 O O15 1 0.75000000 0.07431800 0.92157200 1 O O16 1 0.25000000 0.51189700 0.78423400 1 O O17 1 0.75000000 0.48810300 0.21576600 1 O O18 1 0.25000000 0.01189700 0.71576600 1 O O19 1 0.75000000 0.98810300 0.28423400 1 O O20 1 0.25000000 0.12799800 0.47988700 1 O O21 1 0.75000000 0.87200200 0.52011300 1 O O22 1 0.25000000 0.62799800 0.02011300 1 O O23 1 0.75000000 0.37200200 0.97988700 1 O O24 1 0.75000000 0.28725200 0.67879700 1 O O25 1 0.25000000 0.71274800 0.32120300 1 O O26 1 0.75000000 0.78725200 0.82120300 1 O O27 1 0.25000000 0.21274800 0.17879700 1 " 16972,mp-16972,False,0.0,-1.717546006847291,2003,"# generated using pymatgen data_CsErSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.38744400 _cell_length_b 6.72162200 _cell_length_c 17.96405000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsErSiS4 _chemical_formula_sum 'Cs4 Er4 Si4 S16' _cell_volume 771.26823733 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.51262000 0.99409700 0.53232800 1 Cs Cs1 1 0.01262000 0.50590300 0.46767200 1 Cs Cs2 1 0.48738000 0.49409700 0.96767200 1 Cs Cs3 1 0.98738000 0.00590300 0.03232800 1 Er Er4 1 0.70878000 0.97763000 0.27163700 1 Er Er5 1 0.20878000 0.52237000 0.72836300 1 Er Er6 1 0.29122000 0.47763000 0.22836300 1 Er Er7 1 0.79122000 0.02237000 0.77163700 1 Si Si8 1 0.70908700 0.48255600 0.67027800 1 Si Si9 1 0.29091300 0.98255600 0.82972200 1 Si Si10 1 0.79091300 0.51744400 0.17027800 1 Si Si11 1 0.20908700 0.01744400 0.32972200 1 S S12 1 0.06609000 0.75327400 0.85070300 1 S S13 1 0.56609000 0.74672600 0.14929700 1 S S14 1 0.93391000 0.25327400 0.64929700 1 S S15 1 0.43391000 0.24672600 0.35070300 1 S S16 1 0.39615300 0.75327600 0.34018700 1 S S17 1 0.10384700 0.24672400 0.84018700 1 S S18 1 0.89615300 0.74672400 0.65981300 1 S S19 1 0.60384700 0.25327600 0.15981300 1 S S20 1 0.94529600 0.01144600 0.40084600 1 S S21 1 0.44529600 0.48855400 0.59915400 1 S S22 1 0.05470400 0.51144600 0.09915400 1 S S23 1 0.55470400 0.98855400 0.90084600 1 S S24 1 0.39835200 0.91922100 0.72007000 1 S S25 1 0.89835200 0.58077900 0.27993000 1 S S26 1 0.60164800 0.41922100 0.77993000 1 S S27 1 0.10164800 0.08077900 0.22007000 1 " 554952,mp-554952,False,0.0,-1.5873233203846149,2003,"# generated using pymatgen data_Te2Pb3(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85999289 _cell_length_b 8.85999289 _cell_length_c 11.10909969 _cell_angle_alpha 76.86140857 _cell_angle_beta 76.86140857 _cell_angle_gamma 37.57313010 _symmetry_Int_Tables_number 1 _chemical_formula_structural Te2Pb3(ClO3)2 _chemical_formula_sum 'Te4 Pb6 Cl4 O12' _cell_volume 516.20346843 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Te Te0 1 0.39738900 0.39738900 0.05235300 1 Te Te1 1 0.87169300 0.87169300 0.59313900 1 Te Te2 1 0.12830700 0.12830700 0.40686100 1 Te Te3 1 0.60261100 0.60261100 0.94764700 1 Pb Pb4 1 0.66196500 0.66196500 0.60744900 1 Pb Pb5 1 0.73884000 0.73884000 0.20254200 1 Pb Pb6 1 0.33803500 0.33803500 0.39255100 1 Pb Pb7 1 0.97893400 0.97893400 0.19989000 1 Pb Pb8 1 0.02106600 0.02106600 0.80011000 1 Pb Pb9 1 0.26116000 0.26116000 0.79745800 1 Cl Cl10 1 0.18276500 0.18276500 0.09987100 1 Cl Cl11 1 0.54121500 0.54121500 0.29898400 1 Cl Cl12 1 0.45878500 0.45878500 0.70101600 1 Cl Cl13 1 0.81723500 0.81723500 0.90012900 1 O O14 1 0.54972300 0.03077600 0.61486800 1 O O15 1 0.89565300 0.89565300 0.41846600 1 O O16 1 0.39821100 0.86624600 0.81521500 1 O O17 1 0.45027700 0.96922400 0.38513200 1 O O18 1 0.13375400 0.60178900 0.18478500 1 O O19 1 0.03077600 0.54972300 0.61486800 1 O O20 1 0.86624600 0.39821100 0.81521500 1 O O21 1 0.60178900 0.13375400 0.18478500 1 O O22 1 0.28449200 0.71550800 0.00000000 1 O O23 1 0.10434800 0.10434700 0.58153400 1 O O24 1 0.96922400 0.45027700 0.38513200 1 O O25 1 0.71550800 0.28449200 0.00000000 1 " 557290,mp-557290,False,0.06215172638888955,-2.841657614789272,2003,"# generated using pymatgen data_Na2Si2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.47136404 _cell_length_b 9.47136404 _cell_length_c 9.47136404 _cell_angle_alpha 98.25251723 _cell_angle_beta 98.25251723 _cell_angle_gamma 135.47363105 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si2O5 _chemical_formula_sum 'Na8 Si8 O20' _cell_volume 551.38788331 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66690100 0.21873300 0.71166500 1 Na Na1 1 0.20523600 0.41690100 0.94816800 1 Na Na2 1 0.04476400 0.33309900 0.55183200 1 Na Na3 1 0.58309900 0.53126700 0.78833500 1 Na Na4 1 0.50706800 0.95523600 0.28833500 1 Na Na5 1 0.74293200 0.79476400 0.21166500 1 Na Na6 1 0.46873300 0.25706800 0.05183200 1 Na Na7 1 0.78126700 0.49293200 0.44816800 1 Si Si8 1 0.65110500 0.82576500 0.58983100 1 Si Si9 1 0.31127400 0.40110500 0.32534000 1 Si Si10 1 0.07576500 0.98593400 0.67466000 1 Si Si11 1 0.23593400 0.06127400 0.41016900 1 Si Si12 1 0.17423500 0.76406600 0.82534000 1 Si Si13 1 0.93872600 0.34889500 0.17466000 1 Si Si14 1 0.01406600 0.68872600 0.08983100 1 Si Si15 1 0.59889500 0.92423500 0.91016900 1 O O16 1 0.71136500 0.97931400 0.49640800 1 O O17 1 0.62500000 0.87500000 0.75000000 1 O O18 1 0.76709400 0.53504300 0.99640800 1 O O19 1 0.07978500 0.57890100 0.14668800 1 O O20 1 0.02068600 0.51709400 0.73205100 1 O O21 1 0.81778700 0.81690400 0.64668800 1 O O22 1 0.18309600 0.82978500 0.00088300 1 O O23 1 0.82890100 0.18221300 0.99911700 1 O O24 1 0.22931400 0.23290600 0.76794900 1 O O25 1 0.78504300 0.28863500 0.26794900 1 O O26 1 0.06690400 0.92021500 0.49911700 1 O O27 1 0.12500000 0.87500000 0.75000000 1 O O28 1 0.53863500 0.77068600 0.00359200 1 O O29 1 0.46495700 0.46136500 0.23205100 1 O O30 1 0.43221300 0.93309600 0.85331200 1 O O31 1 0.42109900 0.56778700 0.50088300 1 O O32 1 0.48290600 0.21495700 0.50359200 1 O O33 1 0.17021500 0.17109900 0.35331200 1 O O34 1 0.12500000 0.87500000 0.25000000 1 O O35 1 0.12500000 0.37500000 0.25000000 1 " 703673,mp-703673,False,0.0,-3.1175179000000015,2003,"# generated using pymatgen data_YbVO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27259500 _cell_length_b 5.45927500 _cell_length_c 7.55483800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbVO3 _chemical_formula_sum 'Yb4 V4 O12' _cell_volume 217.46258245 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.51326100 0.55704100 0.25000000 1 Yb Yb1 1 0.98673900 0.05704100 0.25000000 1 Yb Yb2 1 0.48673900 0.44295900 0.75000000 1 Yb Yb3 1 0.01326100 0.94295900 0.75000000 1 V V4 1 0.50000000 0.00000000 0.50000000 1 V V5 1 0.00000000 0.50000000 0.00000000 1 V V6 1 0.50000000 0.00000000 0.00000000 1 V V7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.79197600 0.79909800 0.04211400 1 O O9 1 0.70802400 0.29909800 0.45788600 1 O O10 1 0.91255800 0.51981000 0.75000000 1 O O11 1 0.70802400 0.29909800 0.04211400 1 O O12 1 0.29197600 0.70090200 0.54211400 1 O O13 1 0.08744200 0.48019000 0.25000000 1 O O14 1 0.41255800 0.98019000 0.25000000 1 O O15 1 0.58744200 0.01981000 0.75000000 1 O O16 1 0.20802400 0.20090200 0.95788600 1 O O17 1 0.79197600 0.79909800 0.45788600 1 O O18 1 0.20802400 0.20090200 0.54211400 1 O O19 1 0.29197600 0.70090200 0.95788600 1 " 4034,mp-4034,False,0.0,-1.5815261980859372,2003,"# generated using pymatgen data_LaTe2Se _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.53608602 _cell_length_b 13.53608602 _cell_length_c 4.34631600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 161.58108556 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaTe2Se _chemical_formula_sum 'La2 Te4 Se2' _cell_volume 251.61858981 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.18041700 0.81958300 0.75000000 1 La La1 1 0.81958300 0.18041700 0.25000000 1 Te Te2 1 0.57948400 0.42051600 0.75000000 1 Te Te3 1 0.42051600 0.57948400 0.25000000 1 Te Te4 1 0.07950500 0.92049500 0.25000000 1 Te Te5 1 0.92049500 0.07950500 0.75000000 1 Se Se6 1 0.70511000 0.29489000 0.25000000 1 Se Se7 1 0.29489000 0.70511000 0.75000000 1 " 1203305,mp-1203305,False,0.6575198123529375,-0.7329702249816187,2003,"# generated using pymatgen data_V2Se2O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.89710551 _cell_length_b 10.89710551 _cell_length_c 10.98298673 _cell_angle_alpha 59.95299389 _cell_angle_beta 59.95299389 _cell_angle_gamma 36.73374652 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Se2O13 _chemical_formula_sum 'V4 Se4 O26' _cell_volume 662.64155687 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.60733800 0.04315600 0.70677300 1 V V1 1 0.95684400 0.39266200 0.79322700 1 V V2 1 0.39266200 0.95684400 0.29322700 1 V V3 1 0.04315600 0.60733800 0.20677300 1 Se Se4 1 0.08845800 0.58361400 0.78619900 1 Se Se5 1 0.41638600 0.91154200 0.71380100 1 Se Se6 1 0.91154200 0.41638600 0.21380100 1 Se Se7 1 0.58361400 0.08845800 0.28619900 1 O O8 1 0.21254100 0.63609300 0.63948500 1 O O9 1 0.36390700 0.78745900 0.86051500 1 O O10 1 0.78745900 0.36390700 0.36051500 1 O O11 1 0.63609300 0.21254100 0.13948500 1 O O12 1 0.47808400 0.96582400 0.79132600 1 O O13 1 0.03417600 0.52191600 0.70867400 1 O O14 1 0.52191600 0.03417600 0.20867400 1 O O15 1 0.96582400 0.47808400 0.29132600 1 O O16 1 0.83396900 0.84895500 0.79081200 1 O O17 1 0.15104500 0.16603100 0.70918800 1 O O18 1 0.16603100 0.15104500 0.20918800 1 O O19 1 0.84895500 0.83396900 0.29081200 1 O O20 1 0.79648000 0.21015100 0.64694900 1 O O21 1 0.78984900 0.20352000 0.85305100 1 O O22 1 0.20352000 0.78984900 0.35305100 1 O O23 1 0.21015100 0.79648000 0.14694900 1 O O24 1 0.42941300 0.28310300 0.74868800 1 O O25 1 0.71689700 0.57058700 0.75131200 1 O O26 1 0.57058700 0.71689700 0.25131200 1 O O27 1 0.28310300 0.42941300 0.24868800 1 O O28 1 0.66768700 0.05527500 0.53511600 1 O O29 1 0.94472500 0.33231300 0.96488400 1 O O30 1 0.33231300 0.94472500 0.46488400 1 O O31 1 0.05527500 0.66768700 0.03511600 1 O O32 1 0.89010100 0.10989900 0.75000000 1 O O33 1 0.10989900 0.89010100 0.25000000 1 " 557784,mp-557784,False,0.0,-2.8748844491666667,2003,"# generated using pymatgen data_LaNbTeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86447500 _cell_length_b 7.50167461 _cell_length_c 10.90006721 _cell_angle_alpha 100.28721852 _cell_angle_beta 102.98114285 _cell_angle_gamma 89.77545774 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNbTeO6 _chemical_formula_sum 'La4 Nb4 Te4 O24' _cell_volume 537.77904788 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.23936300 0.13930800 0.49462100 1 La La1 1 0.33041600 0.28511600 0.15604000 1 La La2 1 0.76063700 0.86069200 0.50537900 1 La La3 1 0.66958400 0.71488400 0.84396000 1 Nb Nb4 1 0.18317100 0.45407800 0.80302000 1 Nb Nb5 1 0.17334900 0.95917100 0.80067100 1 Nb Nb6 1 0.81682900 0.54592200 0.19698000 1 Nb Nb7 1 0.82665100 0.04082900 0.19932900 1 Te Te8 1 0.32971700 0.79898700 0.20101100 1 Te Te9 1 0.73597400 0.37125900 0.50318500 1 Te Te10 1 0.67028300 0.20101300 0.79898900 1 Te Te11 1 0.26402600 0.62874100 0.49681500 1 O O12 1 0.49990100 0.39996600 0.78981400 1 O O13 1 0.91036000 0.49971100 0.77838800 1 O O14 1 0.85683800 0.81609400 0.28128800 1 O O15 1 0.39383300 0.87104900 0.38514500 1 O O16 1 0.53432100 0.67746200 0.59549600 1 O O17 1 0.75546400 0.56851900 0.02963400 1 O O18 1 0.85030000 0.15076300 0.42780400 1 O O19 1 0.81718200 0.94364700 0.03419900 1 O O20 1 0.89284800 0.88870400 0.74177400 1 O O21 1 0.14316200 0.18390600 0.71871200 1 O O22 1 0.60616700 0.12895100 0.61485500 1 O O23 1 0.14970000 0.84923700 0.57219600 1 O O24 1 0.49425300 0.01758100 0.81918200 1 O O25 1 0.08964000 0.50028900 0.22161200 1 O O26 1 0.46567900 0.32253800 0.40450400 1 O O27 1 0.24453600 0.43148100 0.97036600 1 O O28 1 0.50009900 0.60003400 0.21018600 1 O O29 1 0.50574700 0.98241900 0.18081800 1 O O30 1 0.28782200 0.71406600 0.81974500 1 O O31 1 0.71217800 0.28593400 0.18025500 1 O O32 1 0.18281800 0.05635300 0.96580100 1 O O33 1 0.18121200 0.45427600 0.58816800 1 O O34 1 0.81878800 0.54572400 0.41183200 1 O O35 1 0.10715200 0.11129600 0.25822600 1 " 704536,mp-704536,False,0.17294150173913003,-2.372044297493207,2003,"# generated using pymatgen data_Be3Fe4Si3SeO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.36509200 _cell_length_b 8.36509200 _cell_length_c 8.36509200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Fe4Si3SeO12 _chemical_formula_sum 'Be6 Fe8 Si6 Se2 O24' _cell_volume 585.34533995 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.25000000 0.00000000 1 Be Be1 1 0.75000000 0.00000000 0.50000000 1 Be Be2 1 0.00000000 0.50000000 0.25000000 1 Be Be3 1 0.00000000 0.50000000 0.75000000 1 Be Be4 1 0.50000000 0.75000000 0.00000000 1 Be Be5 1 0.25000000 0.00000000 0.50000000 1 Fe Fe6 1 0.17542100 0.17542100 0.17542100 1 Fe Fe7 1 0.32457900 0.67542100 0.32457900 1 Fe Fe8 1 0.17542100 0.82457900 0.82457900 1 Fe Fe9 1 0.82457900 0.17542100 0.82457900 1 Fe Fe10 1 0.32457900 0.32457900 0.67542100 1 Fe Fe11 1 0.67542100 0.32457900 0.32457900 1 Fe Fe12 1 0.67542100 0.67542100 0.67542100 1 Fe Fe13 1 0.82457900 0.82457900 0.17542100 1 Si Si14 1 0.50000000 0.00000000 0.75000000 1 Si Si15 1 0.00000000 0.75000000 0.50000000 1 Si Si16 1 0.00000000 0.25000000 0.50000000 1 Si Si17 1 0.50000000 0.00000000 0.25000000 1 Si Si18 1 0.25000000 0.50000000 0.00000000 1 Si Si19 1 0.75000000 0.50000000 0.00000000 1 Se Se20 1 0.00000000 0.00000000 0.00000000 1 Se Se21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.35607300 0.35960800 0.91408600 1 O O23 1 0.85607300 0.41408600 0.85960800 1 O O24 1 0.35960800 0.08591400 0.64392700 1 O O25 1 0.64039200 0.08591400 0.35607300 1 O O26 1 0.64039200 0.91408600 0.64392700 1 O O27 1 0.08591400 0.64392700 0.35960800 1 O O28 1 0.85960800 0.14392700 0.58591400 1 O O29 1 0.85607300 0.58591400 0.14039200 1 O O30 1 0.08591400 0.35607300 0.64039200 1 O O31 1 0.14392700 0.58591400 0.85960800 1 O O32 1 0.58591400 0.14039200 0.85607300 1 O O33 1 0.64392700 0.64039200 0.91408600 1 O O34 1 0.91408600 0.35607300 0.35960800 1 O O35 1 0.35607300 0.64039200 0.08591400 1 O O36 1 0.41408600 0.14039200 0.14392700 1 O O37 1 0.14039200 0.85607300 0.58591400 1 O O38 1 0.64392700 0.35960800 0.08591400 1 O O39 1 0.14039200 0.14392700 0.41408600 1 O O40 1 0.58591400 0.85960800 0.14392700 1 O O41 1 0.14392700 0.41408600 0.14039200 1 O O42 1 0.41408600 0.85960800 0.85607300 1 O O43 1 0.91408600 0.64392700 0.64039200 1 O O44 1 0.85960800 0.85607300 0.41408600 1 O O45 1 0.35960800 0.91408600 0.35607300 1 " 554970,mp-554970,False,0.011693241944458421,-2.1397447494444446,2003,"# generated using pymatgen data_Rb2Te(WO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40718000 _cell_length_b 7.40717996 _cell_length_c 12.49513700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000019 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Te(WO4)3 _chemical_formula_sum 'Rb4 Te2 W6 O24' _cell_volume 593.71421537 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33333300 0.66666700 0.87465600 1 Rb Rb1 1 0.66666700 0.33333300 0.37465600 1 Rb Rb2 1 0.66666700 0.33333300 0.99622400 1 Rb Rb3 1 0.33333300 0.66666700 0.49622400 1 Te Te4 1 0.00000000 0.00000000 0.43285400 1 Te Te5 1 0.00000000 0.00000000 0.93285400 1 W W6 1 0.66168300 0.80750500 0.17081300 1 W W7 1 0.33831700 0.14582200 0.67081300 1 W W8 1 0.19249500 0.85417800 0.17081300 1 W W9 1 0.14582200 0.33831700 0.17081300 1 W W10 1 0.85417800 0.19249500 0.67081300 1 W W11 1 0.80750500 0.66168300 0.67081300 1 O O12 1 0.19634600 0.80787800 0.30967600 1 O O13 1 0.12990500 0.86622000 0.00462700 1 O O14 1 0.91170100 0.46014400 0.63380300 1 O O15 1 0.24711300 0.12670300 0.18025900 1 O O16 1 0.13378000 0.26368600 0.00462700 1 O O17 1 0.12670300 0.24711300 0.68025900 1 O O18 1 0.80787800 0.19634600 0.80967600 1 O O19 1 0.80365400 0.61153200 0.80967600 1 O O20 1 0.87329700 0.12041000 0.18025900 1 O O21 1 0.12041000 0.87329700 0.68025900 1 O O22 1 0.38846800 0.19212200 0.80967600 1 O O23 1 0.45155700 0.53985600 0.13380300 1 O O24 1 0.19212200 0.38846800 0.30967600 1 O O25 1 0.08829900 0.54844300 0.13380300 1 O O26 1 0.54844300 0.08829900 0.63380300 1 O O27 1 0.53985600 0.45155700 0.63380300 1 O O28 1 0.61153200 0.80365400 0.30967600 1 O O29 1 0.86622000 0.12990500 0.50462700 1 O O30 1 0.87009500 0.73631400 0.50462700 1 O O31 1 0.26368600 0.13378000 0.50462700 1 O O32 1 0.73631400 0.87009500 0.00462700 1 O O33 1 0.87959000 0.75288700 0.18025900 1 O O34 1 0.75288700 0.87959000 0.68025900 1 O O35 1 0.46014400 0.91170100 0.13380300 1 " 555161,mp-555161,False,0.0014928942028671344,-1.3724803500000005,2003,"# generated using pymatgen data_Ni5Te4(ClO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.27646531 _cell_length_b 10.27646531 _cell_length_c 16.41661004 _cell_angle_alpha 56.26763948 _cell_angle_beta 56.26763948 _cell_angle_gamma 29.94865504 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni5Te4(ClO6)2 _chemical_formula_sum 'Ni10 Te8 Cl4 O24' _cell_volume 708.21094588 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.87691000 0.30424100 0.02682800 1 Ni Ni1 1 0.69575900 0.12309000 0.47317200 1 Ni Ni2 1 0.75969900 0.24030100 0.25000000 1 Ni Ni3 1 0.12309000 0.69575900 0.97317200 1 Ni Ni4 1 0.20918800 0.77321300 0.12099000 1 Ni Ni5 1 0.79081200 0.22678700 0.87901000 1 Ni Ni6 1 0.22678700 0.79081200 0.37901000 1 Ni Ni7 1 0.77321300 0.20918800 0.62099000 1 Ni Ni8 1 0.30424100 0.87691000 0.52682800 1 Ni Ni9 1 0.24030100 0.75969900 0.75000000 1 Te Te10 1 0.14217900 0.56224400 0.37992200 1 Te Te11 1 0.56224400 0.14217900 0.87992200 1 Te Te12 1 0.43775600 0.85782100 0.12007800 1 Te Te13 1 0.55296700 0.19583900 0.13803500 1 Te Te14 1 0.80416100 0.44703300 0.36196500 1 Te Te15 1 0.19583900 0.55296700 0.63803500 1 Te Te16 1 0.85782100 0.43775600 0.62007800 1 Te Te17 1 0.44703300 0.80416100 0.86196500 1 Cl Cl18 1 0.54984600 0.92250400 0.40704000 1 Cl Cl19 1 0.07749700 0.45015400 0.09296000 1 Cl Cl20 1 0.92250300 0.54984600 0.90704000 1 Cl Cl21 1 0.45015400 0.07749600 0.59296000 1 O O22 1 0.75408700 0.05132500 0.02009200 1 O O23 1 0.45252100 0.77998900 0.25007400 1 O O24 1 0.30743400 0.55169700 0.06920100 1 O O25 1 0.91103700 0.93524400 0.85524600 1 O O26 1 0.20617400 0.87465800 0.85666000 1 O O27 1 0.44830300 0.69256600 0.43079900 1 O O28 1 0.69256600 0.44830300 0.93079900 1 O O29 1 0.44444200 0.42652000 0.36872900 1 O O30 1 0.57348000 0.55555800 0.13127100 1 O O31 1 0.94867500 0.24591300 0.47990800 1 O O32 1 0.06475600 0.08896300 0.64475400 1 O O33 1 0.93524400 0.91103700 0.35524600 1 O O34 1 0.77998900 0.45252100 0.75007400 1 O O35 1 0.54747900 0.22001100 0.74992600 1 O O36 1 0.79382600 0.12534200 0.14334000 1 O O37 1 0.24591300 0.94867500 0.97990800 1 O O38 1 0.55169700 0.30743400 0.56920100 1 O O39 1 0.08896300 0.06475600 0.14475400 1 O O40 1 0.55555800 0.57348000 0.63127100 1 O O41 1 0.42652000 0.44444200 0.86872900 1 O O42 1 0.05132500 0.75408700 0.52009200 1 O O43 1 0.12534200 0.79382600 0.64334000 1 O O44 1 0.87465800 0.20617400 0.35666000 1 O O45 1 0.22001100 0.54747900 0.24992600 1 " 704630,mp-704630,False,0.18844581728260934,-2.3425042297826084,2003,"# generated using pymatgen data_Be3Fe4Si3TeO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44512200 _cell_length_b 8.44512200 _cell_length_c 8.44512200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3Fe4Si3TeO12 _chemical_formula_sum 'Be6 Fe8 Si6 Te2 O24' _cell_volume 602.30682390 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.50000000 0.25000000 0.00000000 1 Be Be1 1 0.75000000 0.00000000 0.50000000 1 Be Be2 1 0.00000000 0.50000000 0.25000000 1 Be Be3 1 0.00000000 0.50000000 0.75000000 1 Be Be4 1 0.50000000 0.75000000 0.00000000 1 Be Be5 1 0.25000000 0.00000000 0.50000000 1 Fe Fe6 1 0.31450800 0.31450800 0.68549200 1 Fe Fe7 1 0.18549200 0.81450800 0.81450800 1 Fe Fe8 1 0.68549200 0.31450800 0.31450800 1 Fe Fe9 1 0.31450800 0.68549200 0.31450800 1 Fe Fe10 1 0.81450800 0.18549200 0.81450800 1 Fe Fe11 1 0.18549200 0.18549200 0.18549200 1 Fe Fe12 1 0.68549200 0.68549200 0.68549200 1 Fe Fe13 1 0.81450800 0.81450800 0.18549200 1 Si Si14 1 0.50000000 0.00000000 0.75000000 1 Si Si15 1 0.00000000 0.75000000 0.50000000 1 Si Si16 1 0.00000000 0.25000000 0.50000000 1 Si Si17 1 0.50000000 0.00000000 0.25000000 1 Si Si18 1 0.25000000 0.50000000 0.00000000 1 Si Si19 1 0.75000000 0.50000000 0.00000000 1 Te Te20 1 0.00000000 0.00000000 0.00000000 1 Te Te21 1 0.50000000 0.50000000 0.50000000 1 O O22 1 0.92261500 0.35872500 0.35592900 1 O O23 1 0.85592900 0.85872500 0.42261500 1 O O24 1 0.64407100 0.92261500 0.64127500 1 O O25 1 0.14407100 0.14127500 0.42261500 1 O O26 1 0.64127500 0.35592900 0.07738500 1 O O27 1 0.35872500 0.64407100 0.07738500 1 O O28 1 0.42261500 0.14407100 0.14127500 1 O O29 1 0.35592900 0.92261500 0.35872500 1 O O30 1 0.85872500 0.57738500 0.14407100 1 O O31 1 0.35872500 0.35592900 0.92261500 1 O O32 1 0.64407100 0.07738500 0.35872500 1 O O33 1 0.14127500 0.42261500 0.14407100 1 O O34 1 0.57738500 0.85592900 0.14127500 1 O O35 1 0.92261500 0.64127500 0.64407100 1 O O36 1 0.07738500 0.64127500 0.35592900 1 O O37 1 0.85872500 0.42261500 0.85592900 1 O O38 1 0.57738500 0.14407100 0.85872500 1 O O39 1 0.64127500 0.64407100 0.92261500 1 O O40 1 0.14407100 0.85872500 0.57738500 1 O O41 1 0.35592900 0.07738500 0.64127500 1 O O42 1 0.42261500 0.85592900 0.85872500 1 O O43 1 0.85592900 0.14127500 0.57738500 1 O O44 1 0.14127500 0.57738500 0.85592900 1 O O45 1 0.07738500 0.35872500 0.64407100 1 " 704879,mp-704879,False,0.0,-1.3343787173913046,2003,"# generated using pymatgen data_Ni5Te4(BrO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.57147200 _cell_length_b 10.57147200 _cell_length_c 16.45824874 _cell_angle_alpha 56.37224868 _cell_angle_beta 56.37224868 _cell_angle_gamma 29.10422541 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni5Te4(BrO6)2 _chemical_formula_sum 'Ni10 Te8 Br4 O24' _cell_volume 733.73764471 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.22766900 0.79196800 0.37777700 1 Ni Ni1 1 0.79196800 0.22766900 0.87777700 1 Ni Ni2 1 0.69770200 0.13004000 0.47113800 1 Ni Ni3 1 0.86996000 0.30229800 0.02886200 1 Ni Ni4 1 0.20803200 0.77233100 0.12222300 1 Ni Ni5 1 0.13004000 0.69770200 0.97113800 1 Ni Ni6 1 0.30229800 0.86996000 0.52886200 1 Ni Ni7 1 0.77233100 0.20803200 0.62222300 1 Ni Ni8 1 0.24702400 0.75297600 0.75000000 1 Ni Ni9 1 0.75297600 0.24702400 0.25000000 1 Te Te10 1 0.80513300 0.43846900 0.36378100 1 Te Te11 1 0.14026300 0.57275800 0.37995700 1 Te Te12 1 0.85973700 0.42724200 0.62004300 1 Te Te13 1 0.57275800 0.14026300 0.87995700 1 Te Te14 1 0.42724200 0.85973700 0.12004300 1 Te Te15 1 0.19486700 0.56153100 0.63621900 1 Te Te16 1 0.43846900 0.80513300 0.86378100 1 Te Te17 1 0.56153100 0.19486700 0.13621900 1 Br Br18 1 0.93311200 0.54148300 0.90145900 1 Br Br19 1 0.45851700 0.06688800 0.59854100 1 Br Br20 1 0.06688800 0.45851700 0.09854100 1 Br Br21 1 0.54148300 0.93311200 0.40145900 1 O O22 1 0.05292700 0.76377100 0.51768200 1 O O23 1 0.76377100 0.05292700 0.01768200 1 O O24 1 0.69005800 0.44897300 0.93010200 1 O O25 1 0.93047200 0.91988900 0.35464700 1 O O26 1 0.44849600 0.77672400 0.24929900 1 O O27 1 0.22327600 0.55150400 0.25070100 1 O O28 1 0.91988900 0.93047200 0.85464700 1 O O29 1 0.94707300 0.23622900 0.48231800 1 O O30 1 0.23622900 0.94707300 0.98231800 1 O O31 1 0.43390700 0.44081200 0.86930600 1 O O32 1 0.44897300 0.69005800 0.43010200 1 O O33 1 0.87303100 0.20587900 0.35654800 1 O O34 1 0.08011100 0.06952800 0.14535300 1 O O35 1 0.44081200 0.43390700 0.36930600 1 O O36 1 0.56609300 0.55918800 0.13069400 1 O O37 1 0.20587900 0.87303100 0.85654800 1 O O38 1 0.12696900 0.79412100 0.64345200 1 O O39 1 0.77672400 0.44849600 0.74929900 1 O O40 1 0.79412100 0.12696900 0.14345200 1 O O41 1 0.55918800 0.56609300 0.63069400 1 O O42 1 0.55102700 0.30994200 0.56989800 1 O O43 1 0.55150400 0.22327600 0.75070100 1 O O44 1 0.30994200 0.55102700 0.06989800 1 O O45 1 0.06952800 0.08011100 0.64535300 1 " 12730,mp-12730,False,0.0,-2.6600217905,2003,"# generated using pymatgen data_Ba2YbRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.94525058 _cell_length_b 5.94525058 _cell_length_c 5.94525058 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2YbRuO6 _chemical_formula_sum 'Ba2 Yb1 Ru1 O6' _cell_volume 148.59202242 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.25000000 1 Ba Ba1 1 0.75000000 0.75000000 0.75000000 1 Yb Yb2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76855400 0.76855400 0.23144600 1 O O5 1 0.76855400 0.23144600 0.76855400 1 O O6 1 0.23144600 0.76855400 0.23144600 1 O O7 1 0.76855400 0.23144600 0.23144600 1 O O8 1 0.23144600 0.23144600 0.76855400 1 O O9 1 0.23144600 0.76855400 0.76855400 1 " 1204467,mp-1204467,False,0.33119960264706005,-0.2152773517647061,2003,"# generated using pymatgen data_CdH8C4(NCl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29263740 _cell_length_b 8.29263740 _cell_length_c 6.81432235 _cell_angle_alpha 89.15775959 _cell_angle_beta 89.15775959 _cell_angle_gamma 108.90366369 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH8C4(NCl)2 _chemical_formula_sum 'Cd2 H16 C8 N4 Cl4' _cell_volume 443.19003221 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.94130500 0.05869500 0.25000000 1 Cd Cd1 1 0.05869500 0.94130500 0.75000000 1 H H2 1 0.23284400 0.42456900 0.14130100 1 H H3 1 0.57543100 0.76715600 0.35869900 1 H H4 1 0.76715600 0.57543100 0.85869900 1 H H5 1 0.42456900 0.23284400 0.64130100 1 H H6 1 0.10417900 0.52173400 0.27430000 1 H H7 1 0.47826600 0.89582100 0.22570000 1 H H8 1 0.89582100 0.47826600 0.72570000 1 H H9 1 0.52173400 0.10417900 0.77430000 1 H H10 1 0.73460100 0.26765600 0.96963000 1 H H11 1 0.73234400 0.26539900 0.53037000 1 H H12 1 0.26539900 0.73234400 0.03037000 1 H H13 1 0.26765600 0.73460100 0.46963000 1 H H14 1 0.77687900 0.42199000 0.15808400 1 H H15 1 0.57801000 0.22312100 0.34191600 1 H H16 1 0.22312100 0.57801000 0.84191600 1 H H17 1 0.42199000 0.77687900 0.65808400 1 C C18 1 0.12478900 0.47268400 0.12814700 1 C C19 1 0.52731600 0.87521100 0.37185300 1 C C20 1 0.87521100 0.52731600 0.87185300 1 C C21 1 0.47268400 0.12478900 0.62814700 1 C C22 1 0.83233600 0.38058900 0.02599400 1 C C23 1 0.61941100 0.16766400 0.47400600 1 C C24 1 0.16766400 0.61941100 0.97400600 1 C C25 1 0.38058900 0.83233600 0.52599400 1 N N26 1 0.97298800 0.33193100 0.09472900 1 N N27 1 0.66806900 0.02701200 0.40527100 1 N N28 1 0.02701200 0.66806900 0.90527100 1 N N29 1 0.33193100 0.97298800 0.59472900 1 Cl Cl30 1 0.76552200 0.91826100 0.93168200 1 Cl Cl31 1 0.08173900 0.23447800 0.56831800 1 Cl Cl32 1 0.23447800 0.08173900 0.06831800 1 Cl Cl33 1 0.91826100 0.76552200 0.43168200 1 " 759069,mp-759069,False,0.002556150476190844,-1.852664290119048,2003,"# generated using pymatgen data_B(HO)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01544337 _cell_length_b 7.01544337 _cell_length_c 9.61715100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999410 _symmetry_Int_Tables_number 1 _chemical_formula_structural B(HO)3 _chemical_formula_sum 'B6 H18 O18' _cell_volume 409.90889216 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.18586400 0.64386100 0.29615500 1 B B1 1 0.45799700 0.81413600 0.62948900 1 B B2 1 0.35613900 0.54200300 0.96282200 1 B B3 1 0.51837500 0.31137900 0.30941200 1 B B4 1 0.79300400 0.48162500 0.64274500 1 B B5 1 0.68862100 0.20699600 0.97607900 1 H H6 1 0.05315300 0.78608300 0.63846600 1 H H7 1 0.14286100 0.90505200 0.30017900 1 H H8 1 0.31282900 0.80396800 0.96543200 1 H H9 1 0.19603200 0.50886100 0.63209900 1 H H10 1 0.09494800 0.23780900 0.96684500 1 H H11 1 0.21391700 0.26706900 0.30513300 1 H H12 1 0.49113900 0.68717100 0.29876600 1 H H13 1 0.73293100 0.94684700 0.97180000 1 H H14 1 0.48773400 0.43711500 0.64133300 1 H H15 1 0.76219100 0.85713900 0.63351200 1 H H16 1 0.38422000 0.16409000 0.96356100 1 H H17 1 0.66155000 0.58670200 0.96331800 1 H H18 1 0.41329800 0.07484800 0.62998500 1 H H19 1 0.77987000 0.61578000 0.29689400 1 H H20 1 0.56288500 0.05061900 0.30799900 1 H H21 1 0.94938100 0.51226600 0.97466600 1 H H22 1 0.83591000 0.22013000 0.63022700 1 H H23 1 0.92515200 0.33845000 0.29665100 1 O O24 1 0.05643900 0.73993400 0.29583600 1 O O25 1 0.32787100 0.91092200 0.62778700 1 O O26 1 0.08907800 0.41694900 0.29445400 1 O O27 1 0.22691100 0.63931000 0.96594400 1 O O28 1 0.41239900 0.77308900 0.29927700 1 O O29 1 0.36069000 0.58760100 0.63261000 1 O O30 1 0.26006600 0.31650500 0.96250300 1 O O31 1 0.29293200 0.18144400 0.31328300 1 O O32 1 0.68349500 0.94356100 0.62917000 1 O O33 1 0.58305100 0.67212900 0.96112100 1 O O34 1 0.61503800 0.53724500 0.30332100 1 O O35 1 0.56636500 0.35088500 0.64366000 1 O O36 1 0.46275500 0.07779300 0.96998800 1 O O37 1 0.88851200 0.70706800 0.64661600 1 O O38 1 0.64911500 0.21547900 0.31032700 1 O O39 1 0.78452100 0.43363500 0.97699300 1 O O40 1 0.92220700 0.38496200 0.63665500 1 O O41 1 0.81855600 0.11148800 0.97994900 1 " 1079725,mp-1079725,False,0.0,-0.7468826950000005,2003,"# generated using pymatgen data_Er6CoTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28831942 _cell_length_b 8.28831942 _cell_length_c 3.89145400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999534 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er6CoTe2 _chemical_formula_sum 'Er6 Co1 Te2' _cell_volume 231.51306914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.39624300 0.50000000 1 Er Er1 1 0.60375700 0.60375700 0.50000000 1 Er Er2 1 0.39624300 0.00000000 0.50000000 1 Er Er3 1 0.76283500 0.00000000 0.00000000 1 Er Er4 1 0.00000000 0.76283500 0.00000000 1 Er Er5 1 0.23716500 0.23716500 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 Te Te7 1 0.66666700 0.33333300 0.00000000 1 Te Te8 1 0.33333300 0.66666700 0.00000000 1 " 859133,mp-859133,False,0.17970995071428497,-0.6701357285714292,2003,"# generated using pymatgen data_LiH2N3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.31468626 _cell_length_b 9.31468626 _cell_length_c 5.62595200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000182 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH2N3O _chemical_formula_sum 'Li6 H12 N18 O6' _cell_volume 422.73003809 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.33333300 0.66666700 0.00000000 1 Li Li1 1 0.00000000 0.00000000 0.00000000 1 Li Li2 1 0.00000000 0.00000000 0.50000000 1 Li Li3 1 0.33333300 0.66666700 0.50000000 1 Li Li4 1 0.66666700 0.33333300 0.00000000 1 Li Li5 1 0.66666700 0.33333300 0.50000000 1 H H6 1 0.09839700 0.81040300 0.75000000 1 H H7 1 0.18959700 0.90160300 0.25000000 1 H H8 1 0.09839700 0.28799400 0.25000000 1 H H9 1 0.18959700 0.28799400 0.75000000 1 H H10 1 0.28799400 0.18959700 0.75000000 1 H H11 1 0.28799400 0.09839700 0.25000000 1 H H12 1 0.71200600 0.90160300 0.75000000 1 H H13 1 0.71200600 0.81040300 0.25000000 1 H H14 1 0.81040300 0.71200600 0.25000000 1 H H15 1 0.90160300 0.71200600 0.75000000 1 H H16 1 0.81040300 0.09839700 0.75000000 1 H H17 1 0.90160300 0.18959700 0.25000000 1 N N18 1 0.00000000 0.59274600 0.25000000 1 N N19 1 0.00000000 0.40725400 0.75000000 1 N N20 1 0.14681200 0.66874400 0.25000000 1 N N21 1 0.33125600 0.85318800 0.75000000 1 N N22 1 0.14681200 0.47806800 0.75000000 1 N N23 1 0.33125600 0.47806800 0.25000000 1 N N24 1 0.52193200 0.85318800 0.25000000 1 N N25 1 0.52193200 0.66874400 0.75000000 1 N N26 1 0.40725400 0.40725400 0.25000000 1 N N27 1 0.59274600 0.59274600 0.75000000 1 N N28 1 0.47806800 0.33125600 0.25000000 1 N N29 1 0.47806800 0.14681200 0.75000000 1 N N30 1 0.66874400 0.52193200 0.75000000 1 N N31 1 0.40725400 0.00000000 0.75000000 1 N N32 1 0.59274600 0.00000000 0.25000000 1 N N33 1 0.85318800 0.52193200 0.25000000 1 N N34 1 0.66874400 0.14681200 0.25000000 1 N N35 1 0.85318800 0.33125600 0.75000000 1 O O36 1 0.00000000 0.82404200 0.75000000 1 O O37 1 0.00000000 0.17595800 0.25000000 1 O O38 1 0.17595800 0.17595800 0.75000000 1 O O39 1 0.17595800 0.00000000 0.25000000 1 O O40 1 0.82404200 0.82404200 0.25000000 1 O O41 1 0.82404200 0.00000000 0.75000000 1 " 16668,mp-16668,False,0.0,-0.6319553841666669,2003,"# generated using pymatgen data_Yb2Cu4As3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.21826364 _cell_length_b 13.21826364 _cell_length_c 4.07713900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999819 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Cu4As3 _chemical_formula_sum 'Yb8 Cu16 As12' _cell_volume 616.92870331 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.57084600 0.00000000 1 Yb Yb1 1 0.42915400 0.42915400 0.00000000 1 Yb Yb2 1 0.57084600 0.00000000 0.00000000 1 Yb Yb3 1 0.00000000 0.18940000 0.50000000 1 Yb Yb4 1 0.81060000 0.81060000 0.50000000 1 Yb Yb5 1 0.18940000 0.00000000 0.50000000 1 Yb Yb6 1 0.66666700 0.33333300 0.00000000 1 Yb Yb7 1 0.33333300 0.66666700 0.00000000 1 Cu Cu8 1 0.11819100 0.48156500 0.50000000 1 Cu Cu9 1 0.48156500 0.11819100 0.50000000 1 Cu Cu10 1 0.88180900 0.36337400 0.50000000 1 Cu Cu11 1 0.63662600 0.51843500 0.50000000 1 Cu Cu12 1 0.51843500 0.63662600 0.50000000 1 Cu Cu13 1 0.36337400 0.88180900 0.50000000 1 Cu Cu14 1 0.37520800 0.18988200 0.00000000 1 Cu Cu15 1 0.81011800 0.18532600 0.00000000 1 Cu Cu16 1 0.00000000 0.00000000 0.00000000 1 Cu Cu17 1 0.72479700 0.00000000 0.50000000 1 Cu Cu18 1 0.27520300 0.27520300 0.50000000 1 Cu Cu19 1 0.00000000 0.72479700 0.50000000 1 Cu Cu20 1 0.18988200 0.37520800 0.00000000 1 Cu Cu21 1 0.18532600 0.81011800 0.00000000 1 Cu Cu22 1 0.62479200 0.81467400 0.00000000 1 Cu Cu23 1 0.81467400 0.62479200 0.00000000 1 As As24 1 0.64197700 0.64197700 0.00000000 1 As As25 1 0.00000000 0.35802300 0.00000000 1 As As26 1 0.48160000 0.30604200 0.50000000 1 As As27 1 0.30604200 0.48160000 0.50000000 1 As As28 1 0.17555800 0.69395800 0.50000000 1 As As29 1 0.51840000 0.82444200 0.50000000 1 As As30 1 0.82444200 0.51840000 0.50000000 1 As As31 1 0.69395800 0.17555800 0.50000000 1 As As32 1 0.82282100 0.00000000 0.00000000 1 As As33 1 0.17717900 0.17717900 0.00000000 1 As As34 1 0.00000000 0.82282100 0.00000000 1 As As35 1 0.35802300 0.00000000 0.00000000 1 " 558188,mp-558188,False,0.0,-1.0586221489583325,2003,"# generated using pymatgen data_AgHg2AsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37460900 _cell_length_b 8.97024300 _cell_length_c 9.85701000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgHg2AsO4 _chemical_formula_sum 'Ag4 Hg8 As4 O16' _cell_volume 563.64149320 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.50000000 0.02961300 0.85629400 1 Ag Ag1 1 0.50000000 0.47038700 0.35629400 1 Ag Ag2 1 0.50000000 0.52961300 0.64370600 1 Ag Ag3 1 0.50000000 0.97038700 0.14370600 1 Hg Hg4 1 0.28853300 0.74191100 0.46800000 1 Hg Hg5 1 0.71146700 0.25808900 0.53200000 1 Hg Hg6 1 0.28853300 0.24191100 0.03200000 1 Hg Hg7 1 0.28853300 0.25808900 0.53200000 1 Hg Hg8 1 0.71146700 0.24191100 0.03200000 1 Hg Hg9 1 0.71146700 0.75808900 0.96800000 1 Hg Hg10 1 0.28853300 0.75808900 0.96800000 1 Hg Hg11 1 0.71146700 0.74191100 0.46800000 1 As As12 1 0.00000000 0.96236300 0.71239900 1 As As13 1 0.00000000 0.46236300 0.78760100 1 As As14 1 0.00000000 0.03763700 0.28760100 1 As As15 1 0.00000000 0.53763700 0.21240000 1 O O16 1 0.00000000 0.67558300 0.08730100 1 O O17 1 0.23208900 0.44044400 0.19599800 1 O O18 1 0.00000000 0.88316100 0.87252600 1 O O19 1 0.00000000 0.38316100 0.62747400 1 O O20 1 0.00000000 0.32441700 0.91269900 1 O O21 1 0.23208900 0.55955600 0.80400200 1 O O22 1 0.00000000 0.11683900 0.12747400 1 O O23 1 0.23208900 0.94044400 0.30400200 1 O O24 1 0.00000000 0.61683900 0.37252600 1 O O25 1 0.23208900 0.05955600 0.69599800 1 O O26 1 0.76791100 0.05955600 0.69599800 1 O O27 1 0.00000000 0.17558300 0.41269900 1 O O28 1 0.76791100 0.44044400 0.19599800 1 O O29 1 0.00000000 0.82441700 0.58730100 1 O O30 1 0.76791100 0.55955600 0.80400200 1 O O31 1 0.76791100 0.94044400 0.30400200 1 " 849391,mp-849391,False,0.0,-0.8088409968749999,2003,"# generated using pymatgen data_InH9(NCl)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99813500 _cell_length_b 6.95178883 _cell_length_c 10.00562237 _cell_angle_alpha 86.24036701 _cell_angle_beta 86.70085990 _cell_angle_gamma 85.39740357 _symmetry_Int_Tables_number 1 _chemical_formula_structural InH9(NCl)3 _chemical_formula_sum 'In2 H18 N6 Cl6' _cell_volume 414.39793213 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.50000000 0.00000000 1 In In1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.09614900 0.12202200 0.10757500 1 H H3 1 0.08610400 0.53074100 0.72103700 1 H H4 1 0.09515000 0.85001100 0.45347300 1 H H5 1 0.30894100 0.17380900 0.00116600 1 H H6 1 0.29307500 0.25383000 0.15404200 1 H H7 1 0.26194700 0.82434000 0.31631600 1 H H8 1 0.27219000 0.36278300 0.78245900 1 H H9 1 0.29318500 0.67054500 0.44833800 1 H H10 1 0.31053900 0.59694600 0.79029100 1 H H11 1 0.68946100 0.40305400 0.20970900 1 H H12 1 0.70681500 0.32945500 0.55166200 1 H H13 1 0.72781000 0.63721700 0.21754100 1 H H14 1 0.73805300 0.17566000 0.68368400 1 H H15 1 0.70692500 0.74617000 0.84595800 1 H H16 1 0.69105900 0.82619100 0.99883400 1 H H17 1 0.90485000 0.14998900 0.54652700 1 H H18 1 0.91389600 0.46925900 0.27896300 1 H H19 1 0.90385100 0.87797800 0.89242500 1 N N20 1 0.20022500 0.22705500 0.07507700 1 N N21 1 0.19348100 0.49728400 0.79690500 1 N N22 1 0.25652700 0.81381000 0.41958300 1 N N23 1 0.74347300 0.18619000 0.58041700 1 N N24 1 0.80651900 0.50271600 0.20309500 1 N N25 1 0.79977500 0.77294500 0.92492300 1 Cl Cl26 1 0.26189200 0.30914000 0.41734800 1 Cl Cl27 1 0.28448200 0.71104000 0.08813800 1 Cl Cl28 1 0.27129700 0.99747400 0.72661100 1 Cl Cl29 1 0.72870300 0.00252600 0.27338900 1 Cl Cl30 1 0.71551800 0.28896000 0.91186200 1 Cl Cl31 1 0.73810800 0.69086000 0.58265200 1 " 30301,mp-30301,False,0.0,-1.0080158651388895,2003,"# generated using pymatgen data_LiClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.92801800 _cell_length_b 6.99402000 _cell_length_c 8.77017900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiClO4 _chemical_formula_sum 'Li4 Cl4 O16' _cell_volume 302.27874662 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Li Li1 1 0.50000000 0.00000000 0.00000000 1 Li Li2 1 0.00000000 0.50000000 0.50000000 1 Li Li3 1 0.50000000 0.50000000 0.00000000 1 Cl Cl4 1 0.54009900 0.25000000 0.31765100 1 Cl Cl5 1 0.04009900 0.75000000 0.18234900 1 Cl Cl6 1 0.45990100 0.75000000 0.68234900 1 Cl Cl7 1 0.95990100 0.25000000 0.81765100 1 O O8 1 0.95482800 0.25000000 0.64963800 1 O O9 1 0.45482800 0.75000000 0.85036200 1 O O10 1 0.04517200 0.75000000 0.35036200 1 O O11 1 0.54517200 0.25000000 0.14963800 1 O O12 1 0.82325900 0.42152000 0.87056700 1 O O13 1 0.32325900 0.57848000 0.62943300 1 O O14 1 0.17674100 0.92152000 0.12943300 1 O O15 1 0.67674100 0.07848000 0.37056700 1 O O16 1 0.17674100 0.57848000 0.12943300 1 O O17 1 0.67674100 0.42152000 0.37056700 1 O O18 1 0.82325900 0.07848000 0.87056700 1 O O19 1 0.32325900 0.92152000 0.62943300 1 O O20 1 0.23957200 0.25000000 0.87155500 1 O O21 1 0.73957200 0.75000000 0.62844500 1 O O22 1 0.76042800 0.75000000 0.12844500 1 O O23 1 0.26042800 0.25000000 0.37155500 1 " 1078739,mp-1078739,False,0.0,-0.7171113070833339,2003,"# generated using pymatgen data_YAgSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.34549000 _cell_length_b 4.34549000 _cell_length_c 10.55064300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YAgSb2 _chemical_formula_sum 'Y2 Ag2 Sb4' _cell_volume 199.23078119 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.00000000 0.50000000 0.76614600 1 Y Y1 1 0.50000000 0.00000000 0.23385400 1 Ag Ag2 1 0.00000000 0.00000000 0.50000000 1 Ag Ag3 1 0.50000000 0.50000000 0.50000000 1 Sb Sb4 1 0.00000000 0.00000000 0.00000000 1 Sb Sb5 1 0.50000000 0.50000000 0.00000000 1 Sb Sb6 1 0.00000000 0.50000000 0.31618600 1 Sb Sb7 1 0.50000000 0.00000000 0.68381400 1 " 849325,mp-849325,False,0.0,-0.9958836395833336,2003,"# generated using pymatgen data_SbH4NCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96176199 _cell_length_b 6.96176199 _cell_length_c 12.32508883 _cell_angle_alpha 79.59726995 _cell_angle_beta 79.59726995 _cell_angle_gamma 55.22974371 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbH4NCl6 _chemical_formula_sum 'Sb2 H8 N2 Cl12' _cell_volume 480.39357950 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.00000000 0.50000000 0.00000000 1 Sb Sb1 1 0.50000000 0.00000000 0.50000000 1 H H2 1 0.01521400 0.98062800 0.31891000 1 H H3 1 0.13186200 0.72856300 0.26160500 1 H H4 1 0.98062800 0.01521400 0.81891000 1 H H5 1 0.72856300 0.13186200 0.76160500 1 H H6 1 0.27143700 0.86813800 0.23839500 1 H H7 1 0.01937200 0.98478600 0.18109000 1 H H8 1 0.86813800 0.27143700 0.73839500 1 H H9 1 0.98478600 0.01937200 0.68109100 1 N N10 1 0.10857600 0.89142400 0.25000000 1 N N11 1 0.89142400 0.10857600 0.75000000 1 Cl Cl12 1 0.53352500 0.30702300 0.38976400 1 Cl Cl13 1 0.30702300 0.53352500 0.88976400 1 Cl Cl14 1 0.79365800 0.90592900 0.03438600 1 Cl Cl15 1 0.20143200 0.37540000 0.16452700 1 Cl Cl16 1 0.62460000 0.79856800 0.33547300 1 Cl Cl17 1 0.90592900 0.79365800 0.53438600 1 Cl Cl18 1 0.09407100 0.20634200 0.46561400 1 Cl Cl19 1 0.37540000 0.20143200 0.66452700 1 Cl Cl20 1 0.79856800 0.62460000 0.83547300 1 Cl Cl21 1 0.20634200 0.09407100 0.96561400 1 Cl Cl22 1 0.69297700 0.46647500 0.11023600 1 Cl Cl23 1 0.46647500 0.69297700 0.61023600 1 " 16713,mp-16713,False,0.0,-0.4883367451190474,2003,"# generated using pymatgen data_Pr2B5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48855354 _cell_length_b 8.48855354 _cell_length_c 7.36122192 _cell_angle_alpha 72.49904943 _cell_angle_beta 72.49904943 _cell_angle_gamma 51.20848741 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2B5 _chemical_formula_sum 'Pr8 B20' _cell_volume 389.75944256 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.94371700 0.81906300 0.22229600 1 Pr Pr1 1 0.18093700 0.05628300 0.27770400 1 Pr Pr2 1 0.05628300 0.18093700 0.77770400 1 Pr Pr3 1 0.81906300 0.94371700 0.72229600 1 Pr Pr4 1 0.45179800 0.31032800 0.09596000 1 Pr Pr5 1 0.68967200 0.54820200 0.40404000 1 Pr Pr6 1 0.54820200 0.68967200 0.90404000 1 Pr Pr7 1 0.31032800 0.45179800 0.59596000 1 B B8 1 0.79702000 0.28944400 0.15000200 1 B B9 1 0.71055600 0.20298000 0.34999800 1 B B10 1 0.20298000 0.71055600 0.84999800 1 B B11 1 0.28944400 0.79702000 0.65000200 1 B B12 1 0.40826800 0.09314700 0.90722000 1 B B13 1 0.90685300 0.59173200 0.59278000 1 B B14 1 0.59173200 0.90685300 0.09278000 1 B B15 1 0.09314700 0.40826800 0.40722000 1 B B16 1 0.95909300 0.53866100 0.82976600 1 B B17 1 0.46133900 0.04090700 0.67023400 1 B B18 1 0.04090700 0.46133900 0.17023400 1 B B19 1 0.53866100 0.95909300 0.32976600 1 B B20 1 0.82873000 0.67104000 0.04010600 1 B B21 1 0.32896000 0.17127000 0.45989400 1 B B22 1 0.17127000 0.32896000 0.95989400 1 B B23 1 0.67104000 0.82873000 0.54010600 1 B B24 1 0.08933400 0.59013800 0.93842800 1 B B25 1 0.40986200 0.91066600 0.56157200 1 B B26 1 0.91066600 0.40986200 0.06157200 1 B B27 1 0.59013800 0.08933400 0.43842800 1 " 698056,mp-698056,False,0.0032245126315837425,-1.798511288650182,2003,"# generated using pymatgen data_Na2CdH4(SO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.20658600 _cell_length_b 5.64887100 _cell_length_c 5.97151904 _cell_angle_alpha 73.99723228 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2CdH4(SO5)2 _chemical_formula_sum 'Na4 Cd2 H8 S4 O20' _cell_volume 428.22563587 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.61747100 0.23621600 0.57900600 1 Na Na1 1 0.11747100 0.26378400 0.42099400 1 Na Na2 1 0.38252900 0.76378400 0.42099400 1 Na Na3 1 0.88252900 0.73621600 0.57900600 1 Cd Cd4 1 0.50000000 0.50000000 0.00000000 1 Cd Cd5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.70988500 0.48234100 0.90528800 1 H H7 1 0.20988500 0.01765900 0.09471200 1 H H8 1 0.29011500 0.51765900 0.09471200 1 H H9 1 0.79011500 0.98234100 0.90528800 1 H H10 1 0.65958700 0.67545800 0.68587400 1 H H11 1 0.15958700 0.82454200 0.31412600 1 H H12 1 0.34041300 0.32454200 0.31412600 1 H H13 1 0.84041300 0.17545800 0.68587400 1 S S14 1 0.61839000 0.91874900 0.23813000 1 S S15 1 0.11839000 0.58125100 0.76187000 1 S S16 1 0.38161000 0.08125100 0.76187000 1 S S17 1 0.88161000 0.41874900 0.23813000 1 O O18 1 0.66721000 0.97455100 0.00645900 1 O O19 1 0.16721000 0.52544900 0.99354100 1 O O20 1 0.33279000 0.02544900 0.99354100 1 O O21 1 0.83279000 0.47455100 0.00645900 1 O O22 1 0.56131400 0.67815600 0.28731000 1 O O23 1 0.06131400 0.82184400 0.71269000 1 O O24 1 0.43868600 0.32184400 0.71269000 1 O O25 1 0.93868600 0.17815600 0.28731000 1 O O26 1 0.54265100 0.11654100 0.24644600 1 O O27 1 0.04265100 0.38345900 0.75355400 1 O O28 1 0.45734900 0.88345900 0.75355400 1 O O29 1 0.95734900 0.61654100 0.24644600 1 O O30 1 0.69265700 0.90405400 0.42864100 1 O O31 1 0.19265700 0.59594600 0.57135900 1 O O32 1 0.30734300 0.09594600 0.57135900 1 O O33 1 0.80734300 0.40405400 0.42864100 1 O O34 1 0.64867000 0.51385200 0.80281500 1 O O35 1 0.14867000 0.98614800 0.19718500 1 O O36 1 0.35133000 0.48614800 0.19718500 1 O O37 1 0.85133000 0.01385200 0.80281500 1 " 30300,mp-30300,False,0.0,-1.813479687870183,2003,"# generated using pymatgen data_Cs3As5O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.70441207 _cell_length_b 8.70441207 _cell_length_c 6.21080500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000055 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3As5O9 _chemical_formula_sum 'Cs3 As5 O9' _cell_volume 407.52795806 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.62836000 0.62836000 0.99571100 1 Cs Cs1 1 0.00000000 0.37164000 0.99571100 1 Cs Cs2 1 0.37164000 0.00000000 0.99571100 1 As As3 1 0.66666700 0.33333300 0.47257000 1 As As4 1 0.33333300 0.66666700 0.47257000 1 As As5 1 0.26078300 0.26078300 0.49809000 1 As As6 1 0.00000000 0.73921700 0.49809000 1 As As7 1 0.73921700 0.00000000 0.49809000 1 O O8 1 0.71807000 0.18664100 0.62655600 1 O O9 1 0.81335900 0.53142900 0.62655600 1 O O10 1 0.46857100 0.28193000 0.62655600 1 O O11 1 0.18664100 0.71807000 0.62655600 1 O O12 1 0.53142900 0.81335900 0.62655600 1 O O13 1 0.28193000 0.46857100 0.62655600 1 O O14 1 0.31932600 0.31932600 0.23540700 1 O O15 1 0.00000000 0.68067400 0.23540700 1 O O16 1 0.68067400 0.00000000 0.23540700 1 " 556414,mp-556414,False,0.0,-2.4477063649301813,2003,"# generated using pymatgen data_CsTmSeCl2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97332000 _cell_length_b 6.64026400 _cell_length_c 18.10876385 _cell_angle_alpha 77.21821597 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTmSeCl2O3 _chemical_formula_sum 'Cs4 Tm4 Se4 Cl8 O12' _cell_volume 817.74186177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.21043900 0.75346000 0.05394500 1 Cs Cs1 1 0.71043900 0.24654000 0.44605500 1 Cs Cs2 1 0.78956100 0.24654000 0.94605500 1 Cs Cs3 1 0.28956100 0.75346000 0.55394500 1 Tm Tm4 1 0.82138100 0.86246500 0.75766500 1 Tm Tm5 1 0.67861900 0.86246500 0.25766500 1 Tm Tm6 1 0.17861900 0.13753500 0.24233500 1 Tm Tm7 1 0.32138100 0.13753500 0.74233500 1 Se Se8 1 0.18304000 0.63724900 0.29229500 1 Se Se9 1 0.68304000 0.36275100 0.20770500 1 Se Se10 1 0.31696000 0.63724900 0.79229500 1 Se Se11 1 0.81696000 0.36275100 0.70770500 1 Cl Cl12 1 0.68838300 0.87343800 0.11192600 1 Cl Cl13 1 0.18838300 0.12656200 0.38807400 1 Cl Cl14 1 0.81161700 0.87343800 0.61192600 1 Cl Cl15 1 0.31161700 0.12656200 0.88807400 1 Cl Cl16 1 0.16097500 0.22765300 0.09335400 1 Cl Cl17 1 0.66097500 0.77234700 0.40664600 1 Cl Cl18 1 0.83902500 0.77234700 0.90664600 1 Cl Cl19 1 0.33902500 0.22765300 0.59335400 1 O O20 1 0.82500000 0.51163200 0.77289500 1 O O21 1 0.00161200 0.81937900 0.26402100 1 O O22 1 0.17500000 0.48836800 0.22710500 1 O O23 1 0.99838800 0.18062100 0.73597900 1 O O24 1 0.64461400 0.17601600 0.74424200 1 O O25 1 0.50161200 0.18062100 0.23597900 1 O O26 1 0.35538600 0.82398400 0.25575800 1 O O27 1 0.85538600 0.17601600 0.24424200 1 O O28 1 0.14461400 0.82398400 0.75575800 1 O O29 1 0.49838800 0.81937900 0.76402100 1 O O30 1 0.32500000 0.48836800 0.72710500 1 O O31 1 0.67500000 0.51163200 0.27289500 1 " 555598,mp-555598,False,0.0037639402777855935,-2.9088349022962965,2003,"# generated using pymatgen data_KGd(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.45039871 _cell_length_b 7.45039871 _cell_length_c 10.63716490 _cell_angle_alpha 79.06933213 _cell_angle_beta 79.06933213 _cell_angle_gamma 115.36800915 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGd(PO3)4 _chemical_formula_sum 'K2 Gd2 P8 O24' _cell_volume 498.82764848 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.81562400 0.18437600 0.75000000 1 K K1 1 0.18437600 0.81562400 0.25000000 1 Gd Gd2 1 0.87973900 0.12026100 0.25000000 1 Gd Gd3 1 0.12026100 0.87973900 0.75000000 1 P P4 1 0.74350300 0.69621900 0.55666500 1 P P5 1 0.25649700 0.30378100 0.44333500 1 P P6 1 0.37370100 0.71332500 0.50231700 1 P P7 1 0.71332500 0.37370100 0.00231700 1 P P8 1 0.30378100 0.25649700 0.94333500 1 P P9 1 0.62629900 0.28667500 0.49768300 1 P P10 1 0.69621900 0.74350300 0.05666500 1 P P11 1 0.28667500 0.62629900 0.99768300 1 O O12 1 0.13714900 0.16143000 0.58498700 1 O O13 1 0.16143000 0.13714900 0.08498700 1 O O14 1 0.80889000 0.29983700 0.39947000 1 O O15 1 0.50114200 0.64311500 0.58778400 1 O O16 1 0.75420100 0.81375300 0.17212000 1 O O17 1 0.19111000 0.70016300 0.60053000 1 O O18 1 0.35688500 0.49885800 0.91221600 1 O O19 1 0.18624700 0.24579900 0.32788000 1 O O20 1 0.27595300 0.53047400 0.43386700 1 O O21 1 0.24579900 0.18624700 0.82788000 1 O O22 1 0.29983700 0.80889000 0.89947000 1 O O23 1 0.46952600 0.72404700 0.06613300 1 O O24 1 0.53047400 0.27595300 0.93386700 1 O O25 1 0.81375300 0.75420100 0.67212000 1 O O26 1 0.86285100 0.83857000 0.41501300 1 O O27 1 0.70016300 0.19111000 0.10053000 1 O O28 1 0.48886300 0.09134700 0.61393900 1 O O29 1 0.51113700 0.90865300 0.38606100 1 O O30 1 0.72404700 0.46952600 0.56613300 1 O O31 1 0.09134700 0.48886300 0.11393900 1 O O32 1 0.83857000 0.86285100 0.91501300 1 O O33 1 0.64311500 0.50114200 0.08778400 1 O O34 1 0.49885800 0.35688500 0.41221600 1 O O35 1 0.90865300 0.51113700 0.88606100 1 " 1205133,mp-1205133,False,0.03034354326923072,-0.10527387685897448,2003,"# generated using pymatgen data_Ti8In5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.01215000 _cell_length_b 10.01215000 _cell_length_c 10.01215000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti8In5 _chemical_formula_sum 'Ti32 In20' _cell_volume 1003.64943047 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.48196600 0.83177300 0.16822700 1 Ti Ti1 1 0.83177300 0.83177300 0.51803400 1 Ti Ti2 1 0.83177300 0.48196600 0.16822700 1 Ti Ti3 1 0.48196600 0.16822700 0.83177300 1 Ti Ti4 1 0.83177300 0.16822700 0.48196600 1 Ti Ti5 1 0.83177300 0.51803400 0.83177300 1 Ti Ti6 1 0.51803400 0.83177300 0.83177300 1 Ti Ti7 1 0.16822700 0.83177300 0.48196600 1 Ti Ti8 1 0.16822700 0.48196600 0.83177300 1 Ti Ti9 1 0.51803400 0.16822700 0.16822700 1 Ti Ti10 1 0.16822700 0.16822700 0.51803400 1 Ti Ti11 1 0.16822700 0.51803400 0.16822700 1 Ti Ti12 1 0.50000000 0.50000000 0.13966400 1 Ti Ti13 1 0.50000000 0.86033600 0.50000000 1 Ti Ti14 1 0.86033600 0.50000000 0.50000000 1 Ti Ti15 1 0.50000000 0.50000000 0.86033600 1 Ti Ti16 1 0.50000000 0.13966400 0.50000000 1 Ti Ti17 1 0.13966400 0.50000000 0.50000000 1 Ti Ti18 1 0.00000000 0.00000000 0.35722900 1 Ti Ti19 1 0.00000000 0.64277100 0.00000000 1 Ti Ti20 1 0.64277100 0.00000000 0.00000000 1 Ti Ti21 1 0.00000000 0.00000000 0.64277100 1 Ti Ti22 1 0.00000000 0.35722900 0.00000000 1 Ti Ti23 1 0.35722900 0.00000000 0.00000000 1 Ti Ti24 1 0.90316000 0.90316000 0.09684000 1 Ti Ti25 1 0.90316000 0.09684000 0.90316000 1 Ti Ti26 1 0.09684000 0.90316000 0.90316000 1 Ti Ti27 1 0.09684000 0.09684000 0.09684000 1 Ti Ti28 1 0.17093600 0.17093600 0.82906400 1 Ti Ti29 1 0.17093600 0.82906400 0.17093600 1 Ti Ti30 1 0.82906400 0.17093600 0.17093600 1 Ti Ti31 1 0.82906400 0.82906400 0.82906400 1 In In32 1 0.97452900 0.68983800 0.31016200 1 In In33 1 0.68983800 0.68983800 0.02547100 1 In In34 1 0.68983800 0.97452900 0.31016200 1 In In35 1 0.97452900 0.31016200 0.68983800 1 In In36 1 0.68983800 0.31016200 0.97452900 1 In In37 1 0.68983800 0.02547100 0.68983800 1 In In38 1 0.02547100 0.68983800 0.68983800 1 In In39 1 0.31016200 0.68983800 0.97452900 1 In In40 1 0.31016200 0.97452900 0.68983800 1 In In41 1 0.02547100 0.31016200 0.31016200 1 In In42 1 0.31016200 0.31016200 0.02547100 1 In In43 1 0.31016200 0.02547100 0.31016200 1 In In44 1 0.65993000 0.65993000 0.34007000 1 In In45 1 0.65993000 0.34007000 0.65993000 1 In In46 1 0.34007000 0.65993000 0.65993000 1 In In47 1 0.34007000 0.34007000 0.34007000 1 In In48 1 0.35052600 0.35052600 0.64947400 1 In In49 1 0.35052600 0.64947400 0.35052600 1 In In50 1 0.64947400 0.35052600 0.35052600 1 In In51 1 0.64947400 0.64947400 0.64947400 1 " 30299,mp-30299,False,0.0,-1.8659498662499994,2003,"# generated using pymatgen data_RbAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61003400 _cell_length_b 7.66131000 _cell_length_c 7.93463000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAsO2 _chemical_formula_sum 'Rb4 As4 O8' _cell_volume 341.03206038 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.35908200 0.40203100 1 Rb Rb1 1 0.75000000 0.64091800 0.59796900 1 Rb Rb2 1 0.75000000 0.35908200 0.09796900 1 Rb Rb3 1 0.25000000 0.64091800 0.90203100 1 As As4 1 0.25000000 0.84622100 0.36531400 1 As As5 1 0.75000000 0.84622100 0.13468600 1 As As6 1 0.75000000 0.15377900 0.63468600 1 As As7 1 0.25000000 0.15377900 0.86531400 1 O O8 1 0.50000000 0.26879000 0.75000000 1 O O9 1 0.00000000 0.73121000 0.25000000 1 O O10 1 0.50000000 0.73121000 0.25000000 1 O O11 1 0.00000000 0.26879000 0.75000000 1 O O12 1 0.25000000 0.71979500 0.54443200 1 O O13 1 0.25000000 0.28020500 0.04443200 1 O O14 1 0.75000000 0.71979500 0.95556800 1 O O15 1 0.75000000 0.28020500 0.45556800 1 " 20420,mp-20420,False,0.0,-1.62493304825,2003,"# generated using pymatgen data_KGdTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62343389 _cell_length_b 8.62343389 _cell_length_c 8.62343404 _cell_angle_alpha 30.51412541 _cell_angle_beta 30.51412541 _cell_angle_gamma 30.51412774 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGdTe2 _chemical_formula_sum 'K1 Gd1 Te2' _cell_volume 146.55559655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Gd Gd1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.26272300 0.26272300 0.26272300 1 Te Te3 1 0.73727700 0.73727700 0.73727700 1 " 780738,mp-780738,False,0.0,-1.063653703333334,2003,"# generated using pymatgen data_H4WNCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78917491 _cell_length_b 6.78917491 _cell_length_c 12.19932809 _cell_angle_alpha 80.26574738 _cell_angle_beta 80.26574738 _cell_angle_gamma 54.77057562 _symmetry_Int_Tables_number 1 _chemical_formula_structural H4WNCl6 _chemical_formula_sum 'H8 W2 N2 Cl12' _cell_volume 450.91192019 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.98717600 0.99549300 0.32035300 1 H H1 1 0.11556100 0.74272200 0.25445400 1 H H2 1 0.99549300 0.98717600 0.82035300 1 H H3 1 0.74272200 0.11556100 0.75445400 1 H H4 1 0.25727800 0.88443900 0.24554600 1 H H5 1 0.00450700 0.01282400 0.17964700 1 H H6 1 0.88443900 0.25727800 0.74554600 1 H H7 1 0.01282400 0.00450700 0.67964700 1 W W8 1 0.00000000 0.50000000 0.00000000 1 W W9 1 0.50000000 0.00000000 0.50000000 1 N N10 1 0.09190200 0.90809800 0.25000000 1 N N11 1 0.90809800 0.09190200 0.75000000 1 Cl Cl12 1 0.52245200 0.31191400 0.39691600 1 Cl Cl13 1 0.31191400 0.52245200 0.89691600 1 Cl Cl14 1 0.79174500 0.90833000 0.03437500 1 Cl Cl15 1 0.19695300 0.37903300 0.16355000 1 Cl Cl16 1 0.62096700 0.80304700 0.33645000 1 Cl Cl17 1 0.90833000 0.79174500 0.53437500 1 Cl Cl18 1 0.09167000 0.20825500 0.46562500 1 Cl Cl19 1 0.37903300 0.19695300 0.66355000 1 Cl Cl20 1 0.80304700 0.62096700 0.83645000 1 Cl Cl21 1 0.20825500 0.09167000 0.96562500 1 Cl Cl22 1 0.68808600 0.47754800 0.10308400 1 Cl Cl23 1 0.47754800 0.68808600 0.60308400 1 " 30298,mp-30298,False,0.0,-1.8932941094999993,2003,"# generated using pymatgen data_KAsO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51303400 _cell_length_b 7.45400500 _cell_length_c 7.55211100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAsO2 _chemical_formula_sum 'K4 As4 O8' _cell_volume 310.34783148 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.36443000 0.40732700 1 K K1 1 0.75000000 0.36443000 0.09267300 1 K K2 1 0.75000000 0.63557000 0.59267300 1 K K3 1 0.25000000 0.63557000 0.90732700 1 As As4 1 0.25000000 0.84924900 0.37638200 1 As As5 1 0.75000000 0.15075100 0.62361800 1 As As6 1 0.75000000 0.84924900 0.12361800 1 As As7 1 0.25000000 0.15075100 0.87638200 1 O O8 1 0.50000000 0.26538800 0.75000000 1 O O9 1 0.00000000 0.73461200 0.25000000 1 O O10 1 0.50000000 0.73461200 0.25000000 1 O O11 1 0.00000000 0.26538800 0.75000000 1 O O12 1 0.25000000 0.70905600 0.55745500 1 O O13 1 0.25000000 0.29094400 0.05745500 1 O O14 1 0.75000000 0.70905600 0.94254500 1 O O15 1 0.75000000 0.29094400 0.44254500 1 " 30295,mp-30295,False,0.0,-1.2544941743999993,2003,"# generated using pymatgen data_W6CCl18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.40841131 _cell_length_b 9.40841131 _cell_length_c 18.33670100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999512 _symmetry_Int_Tables_number 1 _chemical_formula_structural W6CCl18 _chemical_formula_sum 'W12 C2 Cl36' _cell_volume 1405.67346503 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W W0 1 0.51066500 0.15327300 0.83027900 1 W W1 1 0.84672700 0.35739100 0.83027900 1 W W2 1 0.64260900 0.48933500 0.83027900 1 W W3 1 0.48933500 0.64260900 0.16972100 1 W W4 1 0.64260900 0.48933500 0.66972100 1 W W5 1 0.51066500 0.15327300 0.66972100 1 W W6 1 0.84672700 0.35739100 0.66972100 1 W W7 1 0.15327300 0.51066500 0.33027900 1 W W8 1 0.35739100 0.84672700 0.33027900 1 W W9 1 0.35739100 0.84672700 0.16972100 1 W W10 1 0.15327300 0.51066500 0.16972100 1 W W11 1 0.48933500 0.64260900 0.33027900 1 C C12 1 0.66666700 0.33333300 0.75000000 1 C C13 1 0.33333300 0.66666700 0.25000000 1 Cl Cl14 1 0.69600200 0.14203700 0.91682300 1 Cl Cl15 1 0.85796300 0.55396400 0.91682300 1 Cl Cl16 1 0.44603600 0.30399800 0.91682300 1 Cl Cl17 1 0.30399800 0.44603600 0.08317700 1 Cl Cl18 1 0.44603600 0.30399800 0.58317700 1 Cl Cl19 1 0.69600200 0.14203700 0.58317700 1 Cl Cl20 1 0.85796300 0.55396400 0.58317700 1 Cl Cl21 1 0.14203700 0.69600200 0.41682300 1 Cl Cl22 1 0.55396400 0.85796300 0.41682300 1 Cl Cl23 1 0.55396400 0.85796300 0.08317700 1 Cl Cl24 1 0.47366800 0.42852600 0.25000000 1 Cl Cl25 1 0.95485900 0.52633200 0.25000000 1 Cl Cl26 1 0.57147400 0.04514100 0.25000000 1 Cl Cl27 1 0.04514100 0.57147400 0.75000000 1 Cl Cl28 1 0.52633200 0.95485900 0.75000000 1 Cl Cl29 1 0.42852600 0.47366800 0.75000000 1 Cl Cl30 1 0.71445100 0.82578000 0.25000000 1 Cl Cl31 1 0.11132900 0.28554900 0.25000000 1 Cl Cl32 1 0.17422000 0.88867100 0.25000000 1 Cl Cl33 1 0.88867100 0.17422000 0.75000000 1 Cl Cl34 1 0.28554900 0.11132900 0.75000000 1 Cl Cl35 1 0.82578000 0.71445100 0.75000000 1 Cl Cl36 1 0.69680600 0.61151300 0.39206400 1 Cl Cl37 1 0.91470700 0.30319400 0.10793600 1 Cl Cl38 1 0.38848700 0.08529300 0.10793600 1 Cl Cl39 1 0.38848700 0.08529300 0.39206400 1 Cl Cl40 1 0.91470700 0.30319400 0.39206400 1 Cl Cl41 1 0.08529300 0.38848700 0.60793600 1 Cl Cl42 1 0.30319400 0.91470700 0.60793600 1 Cl Cl43 1 0.61151300 0.69680600 0.60793600 1 Cl Cl44 1 0.69680600 0.61151300 0.10793600 1 Cl Cl45 1 0.61151300 0.69680600 0.89206400 1 Cl Cl46 1 0.08529300 0.38848700 0.89206400 1 Cl Cl47 1 0.30319400 0.91470700 0.89206400 1 Cl Cl48 1 0.30399800 0.44603600 0.41682300 1 Cl Cl49 1 0.14203700 0.69600200 0.08317700 1 " 30294,mp-30294,False,0.0,-1.680194235833334,2003,"# generated using pymatgen data_Sr2SnS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41002829 _cell_length_b 6.41002829 _cell_length_c 10.11599900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.33263040 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2SnS4 _chemical_formula_sum 'Sr4 Sn2 S8' _cell_volume 389.75214129 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.79101400 0.79101400 0.50000000 1 Sr Sr1 1 0.79101400 0.79101400 0.00000000 1 Sr Sr2 1 0.14394200 0.52175300 0.75000000 1 Sr Sr3 1 0.52175300 0.14394200 0.25000000 1 Sn Sn4 1 0.54364400 0.09703900 0.75000000 1 Sn Sn5 1 0.09703900 0.54364400 0.25000000 1 S S6 1 0.35492600 0.89761900 0.55653400 1 S S7 1 0.89761900 0.35492600 0.44346600 1 S S8 1 0.35492600 0.89761900 0.94346600 1 S S9 1 0.89761900 0.35492600 0.05653400 1 S S10 1 0.61799800 0.49355900 0.75000000 1 S S11 1 0.49355900 0.61799800 0.25000000 1 S S12 1 0.04812400 0.90556300 0.25000000 1 S S13 1 0.90556300 0.04812400 0.75000000 1 " 1202159,mp-1202159,False,0.15288192908333897,-1.6541082025833334,2003,"# generated using pymatgen data_B(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80892876 _cell_length_b 8.16435654 _cell_length_c 7.70117000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 122.59037459 _symmetry_Int_Tables_number 1 _chemical_formula_structural B(HO)2 _chemical_formula_sum 'B8 H16 O16' _cell_volume 413.67774224 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.58527900 0.58210200 0.57360200 1 B B1 1 0.91472100 0.41789800 0.07360200 1 B B2 1 0.41472100 0.41789800 0.42639800 1 B B3 1 0.08527900 0.58210200 0.92639800 1 B B4 1 0.57290000 0.07468200 0.58343200 1 B B5 1 0.92710000 0.92531800 0.08343200 1 B B6 1 0.42710000 0.92531800 0.41656800 1 B B7 1 0.07290000 0.07468200 0.91656800 1 H H8 1 0.79219900 0.29169600 0.43626900 1 H H9 1 0.70780100 0.70830400 0.93626900 1 H H10 1 0.20780100 0.70830400 0.56373100 1 H H11 1 0.29219900 0.29169600 0.06373100 1 H H12 1 0.43878700 0.43520100 0.79121200 1 H H13 1 0.06121300 0.56479900 0.29121200 1 H H14 1 0.56121300 0.56479900 0.20878800 1 H H15 1 0.93878700 0.43520100 0.70878800 1 H H16 1 0.84328800 0.83778900 0.61357800 1 H H17 1 0.65671200 0.16221100 0.11357800 1 H H18 1 0.15671200 0.16221100 0.38642200 1 H H19 1 0.34328800 0.83778900 0.88642200 1 H H20 1 0.61031200 0.11645500 0.83994600 1 H H21 1 0.88968800 0.88354500 0.33994600 1 H H22 1 0.38968800 0.88354500 0.16005400 1 H H23 1 0.11031200 0.11645500 0.66005400 1 O O24 1 0.56260900 0.55687100 0.75028000 1 O O25 1 0.93739100 0.44312900 0.25028000 1 O O26 1 0.43739100 0.44312900 0.24972000 1 O O27 1 0.06260900 0.55687100 0.74972000 1 O O28 1 0.75621500 0.75258100 0.51658400 1 O O29 1 0.74378500 0.24741900 0.01658400 1 O O30 1 0.24378500 0.24741900 0.48341600 1 O O31 1 0.25621500 0.75258100 0.98341600 1 O O32 1 0.74996900 0.25243400 0.55873200 1 O O33 1 0.75003100 0.74756600 0.05873200 1 O O34 1 0.25003100 0.74756600 0.44126800 1 O O35 1 0.24996900 0.25243400 0.94126800 1 O O36 1 0.51414700 0.01933200 0.75343200 1 O O37 1 0.98585300 0.98066800 0.25343200 1 O O38 1 0.48585300 0.98066800 0.24656800 1 O O39 1 0.01414700 0.01933200 0.74656800 1 " 556349,mp-556349,False,0.0,-1.9181227317343754,2003,"# generated using pymatgen data_Rb2MoSeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.35614300 _cell_length_b 7.93264100 _cell_length_c 14.83649700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2MoSeO6 _chemical_formula_sum 'Rb8 Mo4 Se4 O24' _cell_volume 748.07102360 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.87725100 0.46411300 1 Rb Rb1 1 0.25000000 0.37725100 0.03588700 1 Rb Rb2 1 0.75000000 0.15572900 0.80273300 1 Rb Rb3 1 0.75000000 0.12274900 0.53588700 1 Rb Rb4 1 0.25000000 0.34427100 0.30273300 1 Rb Rb5 1 0.75000000 0.62274900 0.96411300 1 Rb Rb6 1 0.75000000 0.65572900 0.69726700 1 Rb Rb7 1 0.25000000 0.84427100 0.19726700 1 Mo Mo8 1 0.25000000 0.89884200 0.73258700 1 Mo Mo9 1 0.75000000 0.60115800 0.23258700 1 Mo Mo10 1 0.25000000 0.39884200 0.76741300 1 Mo Mo11 1 0.75000000 0.10115800 0.26741300 1 Se Se12 1 0.75000000 0.08216200 0.06338300 1 Se Se13 1 0.25000000 0.91783800 0.93661700 1 Se Se14 1 0.75000000 0.58216200 0.43661700 1 Se Se15 1 0.25000000 0.41783800 0.56338300 1 O O16 1 0.97352400 0.05032900 0.33362300 1 O O17 1 0.95038200 0.11072900 0.14383200 1 O O18 1 0.04961800 0.38927100 0.64383200 1 O O19 1 0.75000000 0.25604200 0.99865500 1 O O20 1 0.25000000 0.66982500 0.72371400 1 O O21 1 0.04961800 0.88927100 0.85616800 1 O O22 1 0.52647600 0.55032900 0.16637700 1 O O23 1 0.02647600 0.44967100 0.83362300 1 O O24 1 0.54961800 0.61072900 0.35616800 1 O O25 1 0.52647600 0.05032900 0.33362300 1 O O26 1 0.25000000 0.16982500 0.77628600 1 O O27 1 0.25000000 0.74395800 0.00134500 1 O O28 1 0.02647600 0.94967100 0.66637700 1 O O29 1 0.45038200 0.38927100 0.64383200 1 O O30 1 0.25000000 0.24395800 0.49865500 1 O O31 1 0.47352400 0.94967100 0.66637700 1 O O32 1 0.75000000 0.33017500 0.27628600 1 O O33 1 0.75000000 0.75604200 0.50134500 1 O O34 1 0.47352400 0.44967100 0.83362300 1 O O35 1 0.95038200 0.61072900 0.35616800 1 O O36 1 0.97352400 0.55032900 0.16637700 1 O O37 1 0.54961800 0.11072900 0.14383200 1 O O38 1 0.45038200 0.88927100 0.85616800 1 O O39 1 0.75000000 0.83017500 0.22371400 1 " 30293,mp-30293,False,0.0,-1.571544016815476,2003,"# generated using pymatgen data_Sr2GeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55179981 _cell_length_b 6.55179981 _cell_length_c 10.45055500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 110.17982972 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GeSe4 _chemical_formula_sum 'Sr4 Ge2 Se8' _cell_volume 421.06375882 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.36525600 0.74547600 0.25000000 1 Sr Sr1 1 0.74547600 0.36525600 0.75000000 1 Sr Sr2 1 0.00003000 0.00003000 0.50000000 1 Sr Sr3 1 0.00003000 0.00003000 0.00000000 1 Ge Ge4 1 0.31158100 0.76307400 0.75000000 1 Ge Ge5 1 0.76307400 0.31158100 0.25000000 1 Se Se6 1 0.11156500 0.26338600 0.25000000 1 Se Se7 1 0.26338600 0.11156500 0.75000000 1 Se Se8 1 0.83905500 0.69821300 0.25000000 1 Se Se9 1 0.69821300 0.83905500 0.75000000 1 Se Se10 1 0.57587300 0.13519400 0.43822400 1 Se Se11 1 0.13519400 0.57587300 0.56177600 1 Se Se12 1 0.57587300 0.13519400 0.06177600 1 Se Se13 1 0.13519400 0.57587300 0.93822400 1 " 16652,mp-16652,False,0.006941427999998417,-0.7734623380000002,2003,"# generated using pymatgen data_Tb2MgPd2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66844000 _cell_length_b 7.66844000 _cell_length_c 3.85846100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2MgPd2 _chemical_formula_sum 'Tb4 Mg2 Pd4' _cell_volume 226.89669120 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.33132300 0.83132300 0.50000000 1 Tb Tb1 1 0.83132300 0.66867700 0.50000000 1 Tb Tb2 1 0.16867700 0.33132300 0.50000000 1 Tb Tb3 1 0.66867700 0.16867700 0.50000000 1 Mg Mg4 1 0.50000000 0.50000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.00000000 1 Pd Pd6 1 0.13242400 0.63242400 0.00000000 1 Pd Pd7 1 0.63242400 0.86757600 0.00000000 1 Pd Pd8 1 0.86757600 0.36757600 0.00000000 1 Pd Pd9 1 0.36757600 0.13242400 0.00000000 1 " 698050,mp-698050,False,0.03591659270001557,-2.9502978774000006,2003,"# generated using pymatgen data_La5CoRe3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67678321 _cell_length_b 20.50729396 _cell_length_c 5.69033981 _cell_angle_alpha 93.53780995 _cell_angle_beta 89.53489121 _cell_angle_gamma 86.57742304 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5CoRe3O16 _chemical_formula_sum 'La10 Co2 Re6 O32' _cell_volume 659.95551780 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00012200 0.24980200 0.00002000 1 La La1 1 0.99995900 0.75018000 0.99986000 1 La La2 1 0.48664400 0.09831100 0.02835900 1 La La3 1 0.48711400 0.59894000 0.02669500 1 La La4 1 0.51299200 0.40130100 0.97346800 1 La La5 1 0.51328000 0.90146100 0.97154300 1 La La6 1 0.96526900 0.10217400 0.50691100 1 La La7 1 0.96575700 0.60260800 0.50688600 1 La La8 1 0.03423200 0.39763100 0.49312300 1 La La9 1 0.03475600 0.89760300 0.49311900 1 Co Co10 1 0.49998900 0.50003800 0.50002700 1 Co Co11 1 0.49997100 0.99996300 0.49997900 1 Re Re12 1 0.99996700 0.99996900 0.00006100 1 Re Re13 1 0.00002400 0.50002100 0.99993200 1 Re Re14 1 0.55659100 0.30287200 0.44403200 1 Re Re15 1 0.55608100 0.80276500 0.44388900 1 Re Re16 1 0.44382200 0.19722400 0.55619100 1 Re Re17 1 0.44361100 0.69710200 0.55571700 1 O O18 1 0.68868600 0.21749900 0.30410600 1 O O19 1 0.68846400 0.71717000 0.30393100 1 O O20 1 0.31149100 0.28272900 0.69602100 1 O O21 1 0.31140100 0.78257800 0.69573000 1 O O22 1 0.77650000 0.33777100 0.21851900 1 O O23 1 0.77574600 0.83787600 0.21872400 1 O O24 1 0.22425200 0.16208200 0.78131600 1 O O25 1 0.22369100 0.66221600 0.78134700 1 O O26 1 0.45538200 0.40084000 0.54800000 1 O O27 1 0.45424300 0.90044500 0.54898000 1 O O28 1 0.54576800 0.09947500 0.45100400 1 O O29 1 0.54464100 0.59926400 0.45192100 1 O O30 1 0.07014700 0.40774300 0.92016000 1 O O31 1 0.06954800 0.90764700 0.91995100 1 O O32 1 0.93053900 0.09231900 0.08001300 1 O O33 1 0.93002800 0.59225700 0.07991300 1 O O34 1 0.29725200 0.31837900 0.23099200 1 O O35 1 0.29721300 0.81819500 0.23043200 1 O O36 1 0.70286000 0.18176700 0.76914700 1 O O37 1 0.70263100 0.68168000 0.76976900 1 O O38 1 0.77780500 0.31709500 0.69460000 1 O O39 1 0.77831900 0.81684900 0.69373000 1 O O40 1 0.22204400 0.18310800 0.30623200 1 O O41 1 0.22136700 0.68300900 0.30563300 1 O O42 1 0.69543900 0.00026300 0.81012900 1 O O43 1 0.69607200 0.50092600 0.81080900 1 O O44 1 0.30382000 0.49918400 0.18921400 1 O O45 1 0.30454800 0.99967500 0.18989100 1 O O46 1 0.17893400 0.01815900 0.71387500 1 O O47 1 0.17918400 0.51847700 0.71415700 1 O O48 1 0.82063000 0.48155300 0.28564800 1 O O49 1 0.82116800 0.98180600 0.28629300 1 " 636731,mp-636731,False,0.0005254086363635224,-2.465548086818183,2003,"# generated using pymatgen data_Zr(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00331600 _cell_length_b 7.43643800 _cell_length_c 9.33398000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(MoO4)2 _chemical_formula_sum 'Zr2 Mo4 O16' _cell_volume 416.69955012 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.73789600 0.00069700 1 Zr Zr1 1 0.50000000 0.26210400 0.50069700 1 Mo Mo2 1 0.00000000 0.57635900 0.40032500 1 Mo Mo3 1 0.00000000 0.04530100 0.67743800 1 Mo Mo4 1 0.50000000 0.95469900 0.17743800 1 Mo Mo5 1 0.50000000 0.42364100 0.90032500 1 O O6 1 0.00000000 0.84642800 0.79552600 1 O O7 1 0.00000000 0.22157600 0.79677200 1 O O8 1 0.25585600 0.55492200 0.94868700 1 O O9 1 0.50000000 0.22171200 0.99372000 1 O O10 1 0.75585600 0.44507800 0.44868700 1 O O11 1 0.00000000 0.77828800 0.49372000 1 O O12 1 0.24414400 0.44507800 0.44868700 1 O O13 1 0.25487700 0.08261500 0.57429500 1 O O14 1 0.24512300 0.91738500 0.07429500 1 O O15 1 0.74512300 0.08261500 0.57429500 1 O O16 1 0.50000000 0.77842400 0.29677200 1 O O17 1 0.50000000 0.15357200 0.29552600 1 O O18 1 0.50000000 0.38008900 0.70995600 1 O O19 1 0.00000000 0.61991100 0.20995600 1 O O20 1 0.75487700 0.91738500 0.07429500 1 O O21 1 0.74414400 0.55492200 0.94868700 1 " 636773,mp-636773,False,0.047186120238094986,-0.7928524107142861,2003,"# generated using pymatgen data_Ce3(AlI)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.97708332 _cell_length_b 9.97708332 _cell_length_c 12.14969780 _cell_angle_alpha 59.17530316 _cell_angle_beta 59.17530316 _cell_angle_gamma 24.39944651 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3(AlI)2 _chemical_formula_sum 'Ce6 Al4 I4' _cell_volume 425.44170076 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.17195200 0.17195200 0.60233000 1 Ce Ce1 1 0.46538200 0.46538200 0.69093800 1 Ce Ce2 1 0.24509400 0.24509400 0.19485800 1 Ce Ce3 1 0.75490600 0.75490600 0.80514200 1 Ce Ce4 1 0.53461800 0.53461800 0.30906200 1 Ce Ce5 1 0.82804800 0.82804800 0.39767000 1 Al Al6 1 0.92619900 0.92619900 0.53251900 1 Al Al7 1 0.07380100 0.07380100 0.46748100 1 Al Al8 1 0.65957200 0.65957200 0.41563900 1 Al Al9 1 0.34042800 0.34042800 0.58436100 1 I I10 1 0.85854000 0.85854000 0.93990600 1 I I11 1 0.57640700 0.57640700 0.82907700 1 I I12 1 0.14146000 0.14146000 0.06009400 1 I I13 1 0.42359300 0.42359300 0.17092300 1 " 1105938,mp-1105938,False,0.0,-1.6598717270592103,2003,"# generated using pymatgen data_K2Dy4Cu4S9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95200642 _cell_length_b 7.16282912 _cell_length_c 15.19283367 _cell_angle_alpha 82.44433662 _cell_angle_beta 82.44021693 _cell_angle_gamma 74.03091173 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Dy4Cu4S9 _chemical_formula_sum 'K2 Dy4 Cu4 S9' _cell_volume 407.82752497 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.02448900 0.70928700 0.23189100 1 K K1 1 0.97029000 0.28351900 0.77068400 1 Dy Dy2 1 0.65502400 0.74325600 0.94496100 1 Dy Dy3 1 0.34217400 0.25360500 0.05464000 1 Dy Dy4 1 0.76806200 0.86206000 0.60389700 1 Dy Dy5 1 0.23677600 0.13918500 0.39530800 1 Cu Cu6 1 0.24278100 0.73611600 0.77091200 1 Cu Cu7 1 0.75126000 0.26182500 0.22776800 1 Cu Cu8 1 0.57638300 0.32191100 0.53877700 1 Cu Cu9 1 0.43120300 0.68017500 0.46071700 1 S S10 1 0.14114700 0.15053700 0.57539000 1 S S11 1 0.86556800 0.85050000 0.42365400 1 S S12 1 0.34644000 0.07900700 0.22164900 1 S S13 1 0.39118300 0.59239800 0.62595000 1 S S14 1 0.69737500 0.49548100 0.10308500 1 S S15 1 0.30144100 0.50209600 0.89618500 1 S S16 1 0.65037700 0.92011500 0.77804500 1 S S17 1 0.61334200 0.40902700 0.37314000 1 S S18 1 0.99877400 0.99746400 0.00037700 1 " 16620,mp-16620,False,0.0,-0.483347492272727,2003,"# generated using pymatgen data_LuAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.43711901 _cell_length_b 8.43711901 _cell_length_c 8.43711847 _cell_angle_alpha 57.13149354 _cell_angle_beta 57.13149354 _cell_angle_gamma 57.13149466 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuAl7Au3 _chemical_formula_sum 'Lu2 Al14 Au6' _cell_volume 396.61474336 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.00000000 0.00000000 0.00000000 1 Lu Lu1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.93026600 0.14722900 0.33329600 1 Al Al3 1 0.33329600 0.93026600 0.14722900 1 Al Al4 1 0.14722900 0.33329600 0.93026600 1 Al Al5 1 0.56973400 0.16670400 0.35277100 1 Al Al6 1 0.35277100 0.56973400 0.16670400 1 Al Al7 1 0.16670400 0.35277100 0.56973400 1 Al Al8 1 0.06973400 0.85277100 0.66670400 1 Al Al9 1 0.66670400 0.06973400 0.85277100 1 Al Al10 1 0.75000000 0.75000000 0.75000000 1 Al Al11 1 0.25000000 0.25000000 0.25000000 1 Al Al12 1 0.83329600 0.64722900 0.43026600 1 Al Al13 1 0.64722900 0.43026600 0.83329600 1 Al Al14 1 0.43026600 0.83329600 0.64722900 1 Al Al15 1 0.85277100 0.66670400 0.06973400 1 Au Au16 1 0.25000000 0.57553600 0.92446400 1 Au Au17 1 0.92446400 0.25000000 0.57553600 1 Au Au18 1 0.57553600 0.92446400 0.25000000 1 Au Au19 1 0.75000000 0.42446400 0.07553600 1 Au Au20 1 0.07553600 0.75000000 0.42446400 1 Au Au21 1 0.42446400 0.07553600 0.75000000 1 " 636813,mp-636813,False,0.03810188214285759,-1.4088792721428567,2003,"# generated using pymatgen data_Pb3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.49728200 _cell_length_b 6.90937400 _cell_length_c 10.12499700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3O4 _chemical_formula_sum 'Pb6 O8' _cell_volume 244.66072439 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.00000000 0.48222600 0.30701700 1 Pb Pb1 1 0.00000000 0.01777400 0.80701700 1 Pb Pb2 1 0.50000000 0.50000000 0.00000000 1 Pb Pb3 1 0.00000000 0.98222600 0.19298300 1 Pb Pb4 1 0.00000000 0.51777400 0.69298300 1 Pb Pb5 1 0.50000000 0.00000000 0.50000000 1 O O6 1 0.00000000 0.33387200 0.08808500 1 O O7 1 0.00000000 0.66612800 0.91191500 1 O O8 1 0.00000000 0.16612800 0.58808500 1 O O9 1 0.00000000 0.83387200 0.41191500 1 O O10 1 0.50000000 0.35060500 0.80850600 1 O O11 1 0.50000000 0.14939500 0.30850600 1 O O12 1 0.50000000 0.85060500 0.69149400 1 O O13 1 0.50000000 0.64939500 0.19149400 1 " 636839,mp-636839,False,0.2944497675000006,0.2944497675000006,2003,"# generated using pymatgen data_HgN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.83163300 _cell_length_b 3.64152800 _cell_length_c 6.38259043 _cell_angle_alpha 69.26581531 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgN3 _chemical_formula_sum 'Hg4 N12' _cell_volume 278.92174175 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.46454500 0.90963200 0.20508800 1 Hg Hg1 1 0.03545500 0.90963200 0.70508800 1 Hg Hg2 1 0.53545500 0.09036800 0.79491200 1 Hg Hg3 1 0.96454500 0.09036800 0.29491200 1 N N4 1 0.40184900 0.75447200 0.55084000 1 N N5 1 0.68624000 0.37349600 0.41152900 1 N N6 1 0.90184900 0.24552800 0.94916000 1 N N7 1 0.73076000 0.50298100 0.86526500 1 N N8 1 0.23076000 0.49701900 0.63473500 1 N N9 1 0.76924000 0.50298100 0.36526500 1 N N10 1 0.18624000 0.62650400 0.08847100 1 N N11 1 0.81376000 0.37349600 0.91152900 1 N N12 1 0.59815100 0.24552800 0.44916000 1 N N13 1 0.26924000 0.49701900 0.13473500 1 N N14 1 0.31376000 0.62650400 0.58847100 1 N N15 1 0.09815100 0.75447200 0.05084000 1 " 16621,mp-16621,False,0.0,-0.5063333095454545,2003,"# generated using pymatgen data_HoAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.45346425 _cell_length_b 8.45346425 _cell_length_c 8.45346425 _cell_angle_alpha 57.20219383 _cell_angle_beta 57.20219383 _cell_angle_gamma 57.20220004 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoAl7Au3 _chemical_formula_sum 'Ho2 Al14 Au6' _cell_volume 399.63000750 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.00000000 0.00000000 1 Ho Ho1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.93024700 0.14722000 0.33289400 1 Al Al3 1 0.33289400 0.93024700 0.14722000 1 Al Al4 1 0.14722000 0.33289400 0.93024700 1 Al Al5 1 0.56975300 0.16710600 0.35278000 1 Al Al6 1 0.35278000 0.56975300 0.16710600 1 Al Al7 1 0.16710600 0.35278000 0.56975300 1 Al Al8 1 0.06975300 0.85278000 0.66710600 1 Al Al9 1 0.66710600 0.06975300 0.85278000 1 Al Al10 1 0.75000000 0.75000000 0.75000000 1 Al Al11 1 0.25000000 0.25000000 0.25000000 1 Al Al12 1 0.83289400 0.64722000 0.43024700 1 Al Al13 1 0.64722000 0.43024700 0.83289400 1 Al Al14 1 0.43024700 0.83289400 0.64722000 1 Al Al15 1 0.85278000 0.66710600 0.06975300 1 Au Au16 1 0.25000000 0.57419100 0.92580900 1 Au Au17 1 0.92580900 0.25000000 0.57419100 1 Au Au18 1 0.57419100 0.92580900 0.25000000 1 Au Au19 1 0.75000000 0.42580900 0.07419100 1 Au Au20 1 0.07419100 0.75000000 0.42580900 1 Au Au21 1 0.42580900 0.07419100 0.75000000 1 " 30328,mp-30328,False,0.0,-0.4198390677777779,2003,"# generated using pymatgen data_Ho6FeBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.30526211 _cell_length_b 8.30526211 _cell_length_c 4.14815400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000085 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho6FeBi2 _chemical_formula_sum 'Ho6 Fe1 Bi2' _cell_volume 247.79479807 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.22946600 0.00000000 0.00000000 1 Ho Ho1 1 0.00000000 0.61086900 0.50000000 1 Ho Ho2 1 0.38913100 0.38913100 0.50000000 1 Ho Ho3 1 0.77053400 0.77053400 0.00000000 1 Ho Ho4 1 0.00000000 0.22946600 0.00000000 1 Ho Ho5 1 0.61086900 0.00000000 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Bi Bi7 1 0.33333300 0.66666700 0.00000000 1 Bi Bi8 1 0.66666700 0.33333300 0.00000000 1 " 16622,mp-16622,False,0.0,-0.5195112963636365,2003,"# generated using pymatgen data_NdAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.51177823 _cell_length_b 8.51177823 _cell_length_c 8.51177790 _cell_angle_alpha 57.28468968 _cell_angle_beta 57.28468968 _cell_angle_gamma 57.28469062 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdAl7Au3 _chemical_formula_sum 'Nd2 Al14 Au6' _cell_volume 408.79737055 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.50000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.43088700 0.64730500 0.83179200 1 Al Al3 1 0.83179200 0.43088700 0.64730500 1 Al Al4 1 0.64730500 0.83179200 0.43088700 1 Al Al5 1 0.06911300 0.66820800 0.85269500 1 Al Al6 1 0.85269500 0.06911300 0.66820800 1 Al Al7 1 0.66820800 0.85269500 0.06911300 1 Al Al8 1 0.56911300 0.35269500 0.16820800 1 Al Al9 1 0.16820800 0.56911300 0.35269500 1 Al Al10 1 0.25000000 0.25000000 0.25000000 1 Al Al11 1 0.75000000 0.75000000 0.75000000 1 Al Al12 1 0.33179200 0.14730500 0.93088700 1 Al Al13 1 0.14730500 0.93088700 0.33179200 1 Al Al14 1 0.93088700 0.33179200 0.14730500 1 Al Al15 1 0.35269500 0.16820800 0.56911300 1 Au Au16 1 0.75000000 0.07096600 0.42903400 1 Au Au17 1 0.42903400 0.75000000 0.07096600 1 Au Au18 1 0.07096600 0.42903400 0.75000000 1 Au Au19 1 0.25000000 0.92903400 0.57096600 1 Au Au20 1 0.57096600 0.25000000 0.92903400 1 Au Au21 1 0.92903400 0.57096600 0.25000000 1 " 30326,mp-30326,False,0.02238364812499949,-0.4820381252083328,2003,"# generated using pymatgen data_Ti5FeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.82579885 _cell_length_b 7.82579885 _cell_length_c 7.82579885 _cell_angle_alpha 96.19992611 _cell_angle_beta 96.19992611 _cell_angle_gamma 141.62864045 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti5FeSb2 _chemical_formula_sum 'Ti10 Fe2 Sb4' _cell_volume 280.98933399 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.56896700 0.69864000 0.26760700 1 Ti Ti1 1 0.43103300 0.30136000 0.73239300 1 Ti Ti2 1 0.75000000 0.25000000 0.50000000 1 Ti Ti3 1 0.25000000 0.75000000 0.50000000 1 Ti Ti4 1 0.69864000 0.43103300 0.12967300 1 Ti Ti5 1 0.30136000 0.56896700 0.87032700 1 Ti Ti6 1 0.93103300 0.19864000 0.12967300 1 Ti Ti7 1 0.19864000 0.06896700 0.26760700 1 Ti Ti8 1 0.06896700 0.80136000 0.87032700 1 Ti Ti9 1 0.80136000 0.93103300 0.73239300 1 Fe Fe10 1 0.75000000 0.75000000 0.00000000 1 Fe Fe11 1 0.25000000 0.25000000 0.00000000 1 Sb Sb12 1 0.33583700 0.83583700 0.17167400 1 Sb Sb13 1 0.16416300 0.33583700 0.50000000 1 Sb Sb14 1 0.66416300 0.16416300 0.82832600 1 Sb Sb15 1 0.83583700 0.66416300 0.50000000 1 " 16623,mp-16623,False,0.0,-0.5108291045454546,2003,"# generated using pymatgen data_DyAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.45827931 _cell_length_b 8.45827931 _cell_length_c 8.45827969 _cell_angle_alpha 57.22023196 _cell_angle_beta 57.22023196 _cell_angle_gamma 57.22023923 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyAl7Au3 _chemical_formula_sum 'Dy2 Al14 Au6' _cell_volume 400.49357978 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.50000000 0.50000000 1 Dy Dy1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.43024800 0.64724900 0.83276000 1 Al Al3 1 0.83276000 0.43024800 0.64724900 1 Al Al4 1 0.64724900 0.83276000 0.43024800 1 Al Al5 1 0.06975200 0.66724000 0.85275100 1 Al Al6 1 0.85275100 0.06975200 0.66724000 1 Al Al7 1 0.66724000 0.85275100 0.06975200 1 Al Al8 1 0.56975200 0.35275100 0.16724000 1 Al Al9 1 0.16724000 0.56975200 0.35275100 1 Al Al10 1 0.25000000 0.25000000 0.25000000 1 Al Al11 1 0.75000000 0.75000000 0.75000000 1 Al Al12 1 0.33276000 0.14724900 0.93024800 1 Al Al13 1 0.14724900 0.93024800 0.33276000 1 Al Al14 1 0.93024800 0.33276000 0.14724900 1 Al Al15 1 0.35275100 0.16724000 0.56975200 1 Au Au16 1 0.75000000 0.07380300 0.42619700 1 Au Au17 1 0.42619700 0.75000000 0.07380300 1 Au Au18 1 0.07380300 0.42619700 0.75000000 1 Au Au19 1 0.25000000 0.92619700 0.57380300 1 Au Au20 1 0.57380300 0.25000000 0.92619700 1 Au Au21 1 0.92619700 0.57380300 0.25000000 1 " 16624,mp-16624,False,0.0,-0.5013962422727279,2003,"# generated using pymatgen data_ErAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44830512 _cell_length_b 8.44830512 _cell_length_c 8.44830509 _cell_angle_alpha 57.18665377 _cell_angle_beta 57.18665377 _cell_angle_gamma 57.18665454 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErAl7Au3 _chemical_formula_sum 'Er2 Al14 Au6' _cell_volume 398.74396920 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.50000000 0.50000000 0.50000000 1 Er Er1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.43023100 0.64724200 0.83298600 1 Al Al3 1 0.83298600 0.43023100 0.64724200 1 Al Al4 1 0.64724200 0.83298600 0.43023100 1 Al Al5 1 0.06976900 0.66701400 0.85275800 1 Al Al6 1 0.85275800 0.06976900 0.66701400 1 Al Al7 1 0.66701400 0.85275800 0.06976900 1 Al Al8 1 0.56976900 0.35275800 0.16701400 1 Al Al9 1 0.16701400 0.56976900 0.35275800 1 Al Al10 1 0.25000000 0.25000000 0.25000000 1 Al Al11 1 0.75000000 0.75000000 0.75000000 1 Al Al12 1 0.33298600 0.14724200 0.93023100 1 Al Al13 1 0.14724200 0.93023100 0.33298600 1 Al Al14 1 0.93023100 0.33298600 0.14724200 1 Al Al15 1 0.35275800 0.16701400 0.56976900 1 Au Au16 1 0.75000000 0.07451400 0.42548600 1 Au Au17 1 0.42548600 0.75000000 0.07451400 1 Au Au18 1 0.07451400 0.42548600 0.75000000 1 Au Au19 1 0.25000000 0.92548600 0.57451400 1 Au Au20 1 0.57451400 0.25000000 0.92548600 1 Au Au21 1 0.92548600 0.57451400 0.25000000 1 " 17308,mp-17308,False,0.0,-3.6578635372727275,2003,"# generated using pymatgen data_Tb2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68614000 _cell_length_b 6.71931042 _cell_length_c 12.18556651 _cell_angle_alpha 94.24139773 _cell_angle_beta 91.20502160 _cell_angle_gamma 91.85688175 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Si2O7 _chemical_formula_sum 'Tb8 Si8 O28' _cell_volume 545.51508094 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.67241100 0.17379200 0.89154600 1 Tb Tb1 1 0.32758900 0.82620800 0.10845400 1 Tb Tb2 1 0.36678600 0.22212100 0.63326300 1 Tb Tb3 1 0.63321400 0.77787900 0.36673700 1 Tb Tb4 1 0.88176900 0.91146200 0.64270100 1 Tb Tb5 1 0.11823100 0.08853800 0.35729900 1 Tb Tb6 1 0.94831900 0.67321500 0.88468700 1 Tb Tb7 1 0.05168100 0.32678500 0.11531300 1 Si Si8 1 0.14611600 0.62494500 0.37994000 1 Si Si9 1 0.85388400 0.37505500 0.62006000 1 Si Si10 1 0.37636700 0.72730300 0.59435600 1 Si Si11 1 0.62363300 0.27269700 0.40564400 1 Si Si12 1 0.48750500 0.66740000 0.82474100 1 Si Si13 1 0.51249500 0.33260000 0.17525900 1 Si Si14 1 0.15415000 0.14920100 0.88457600 1 Si Si15 1 0.84585000 0.85079900 0.11542400 1 O O16 1 0.00069500 0.98747700 0.81494200 1 O O17 1 0.99930500 0.01252300 0.18505800 1 O O18 1 0.99973400 0.33339600 0.91835500 1 O O19 1 0.00026600 0.66660400 0.08164500 1 O O20 1 0.34694800 0.21039900 0.81437600 1 O O21 1 0.65305200 0.78960100 0.18562400 1 O O22 1 0.23038800 0.08488900 0.00419600 1 O O23 1 0.76961200 0.91511100 0.99580400 1 O O24 1 0.07740900 0.41600300 0.31200200 1 O O25 1 0.92259100 0.58399700 0.68799800 1 O O26 1 0.96425400 0.77028900 0.42125800 1 O O27 1 0.03574600 0.22971100 0.57874200 1 O O28 1 0.29022000 0.77996100 0.31324100 1 O O29 1 0.70978000 0.22003900 0.68675900 1 O O30 1 0.28522300 0.57488700 0.49019300 1 O O31 1 0.71477700 0.42511300 0.50980700 1 O O32 1 0.35652200 0.48794000 0.12677800 1 O O33 1 0.64347800 0.51206000 0.87322200 1 O O34 1 0.38086600 0.13708800 0.21065200 1 O O35 1 0.61913400 0.86291200 0.78934800 1 O O36 1 0.69938900 0.29238100 0.09438400 1 O O37 1 0.30061100 0.70761900 0.90561600 1 O O38 1 0.60064800 0.42780300 0.30510900 1 O O39 1 0.39935200 0.57219700 0.69489100 1 O O40 1 0.41461500 0.17393300 0.44696500 1 O O41 1 0.58538500 0.82606700 0.55303500 1 O O42 1 0.77343000 0.09369800 0.37790000 1 O O43 1 0.22657000 0.90630200 0.62210000 1 " 1078810,mp-1078810,False,0.023560015999997574,-0.7561789189999999,2003,"# generated using pymatgen data_Sc2SnAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.75400700 _cell_length_b 7.75400700 _cell_length_c 3.47308300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2SnAu2 _chemical_formula_sum 'Sc4 Sn2 Au4' _cell_volume 208.81781143 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.16767600 0.33232400 0.00000000 1 Sc Sc1 1 0.83232400 0.66767600 0.00000000 1 Sc Sc2 1 0.66767600 0.16767600 0.00000000 1 Sc Sc3 1 0.33232400 0.83232400 0.00000000 1 Sn Sn4 1 0.00000000 0.00000000 0.50000000 1 Sn Sn5 1 0.50000000 0.50000000 0.50000000 1 Au Au6 1 0.37102100 0.12897900 0.50000000 1 Au Au7 1 0.62897900 0.87102100 0.50000000 1 Au Au8 1 0.87102100 0.37102100 0.50000000 1 Au Au9 1 0.12897900 0.62897900 0.50000000 1 " 16625,mp-16625,False,0.0,-0.47292204499999974,2003,"# generated using pymatgen data_YbAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.53492506 _cell_length_b 8.53492506 _cell_length_c 8.53492593 _cell_angle_alpha 56.51442062 _cell_angle_beta 56.51442062 _cell_angle_gamma 56.51442072 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbAl7Au3 _chemical_formula_sum 'Yb2 Al14 Au6' _cell_volume 404.21107120 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.50000000 0.50000000 1 Yb Yb1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.43047400 0.64785400 0.83425000 1 Al Al3 1 0.83425000 0.43047400 0.64785400 1 Al Al4 1 0.64785400 0.83425000 0.43047400 1 Al Al5 1 0.06952600 0.66575000 0.85214600 1 Al Al6 1 0.85214600 0.06952600 0.66575000 1 Al Al7 1 0.66575000 0.85214600 0.06952600 1 Al Al8 1 0.56952600 0.35214600 0.16575000 1 Al Al9 1 0.16575000 0.56952600 0.35214600 1 Al Al10 1 0.25000000 0.25000000 0.25000000 1 Al Al11 1 0.75000000 0.75000000 0.75000000 1 Al Al12 1 0.33425000 0.14785400 0.93047400 1 Al Al13 1 0.14785400 0.93047400 0.33425000 1 Al Al14 1 0.93047400 0.33425000 0.14785400 1 Al Al15 1 0.35214600 0.16575000 0.56952600 1 Au Au16 1 0.75000000 0.07487700 0.42512300 1 Au Au17 1 0.42512300 0.75000000 0.07487700 1 Au Au18 1 0.07487700 0.42512300 0.75000000 1 Au Au19 1 0.25000000 0.92512300 0.57487700 1 Au Au20 1 0.57487700 0.25000000 0.92512300 1 Au Au21 1 0.92512300 0.57487700 0.25000000 1 " 16626,mp-16626,False,0.0,-0.520171367272727,2003,"# generated using pymatgen data_SmAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49005671 _cell_length_b 8.49005671 _cell_length_c 8.49005678 _cell_angle_alpha 57.27220344 _cell_angle_beta 57.27220344 _cell_angle_gamma 57.27220326 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmAl7Au3 _chemical_formula_sum 'Sm2 Al14 Au6' _cell_volume 405.54956317 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.00000000 0.00000000 1 Sm Sm1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.93059000 0.14726100 0.33214800 1 Al Al3 1 0.33214800 0.93059000 0.14726100 1 Al Al4 1 0.14726100 0.33214800 0.93059000 1 Al Al5 1 0.56941000 0.16785200 0.35273900 1 Al Al6 1 0.35273900 0.56941000 0.16785200 1 Al Al7 1 0.16785200 0.35273900 0.56941000 1 Al Al8 1 0.06941000 0.85273900 0.66785200 1 Al Al9 1 0.66785200 0.06941000 0.85273900 1 Al Al10 1 0.75000000 0.75000000 0.75000000 1 Al Al11 1 0.25000000 0.25000000 0.25000000 1 Al Al12 1 0.83214800 0.64726100 0.43059000 1 Al Al13 1 0.64726100 0.43059000 0.83214800 1 Al Al14 1 0.43059000 0.83214800 0.64726100 1 Al Al15 1 0.85273900 0.66785200 0.06941000 1 Au Au16 1 0.25000000 0.57200100 0.92799900 1 Au Au17 1 0.92799900 0.25000000 0.57200100 1 Au Au18 1 0.57200100 0.92799900 0.25000000 1 Au Au19 1 0.75000000 0.42799900 0.07200100 1 Au Au20 1 0.07200100 0.75000000 0.42799900 1 Au Au21 1 0.42799900 0.07200100 0.75000000 1 " 16627,mp-16627,False,0.0,-0.4952093242424247,2003,"# generated using pymatgen data_TmAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.44318676 _cell_length_b 8.44318676 _cell_length_c 8.44318643 _cell_angle_alpha 57.16657319 _cell_angle_beta 57.16657319 _cell_angle_gamma 57.16657022 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmAl7Au3 _chemical_formula_sum 'Tm2 Al14 Au6' _cell_volume 397.81997219 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 Tm Tm1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.93022400 0.14722900 0.33311000 1 Al Al3 1 0.33311000 0.93022400 0.14722900 1 Al Al4 1 0.14722900 0.33311000 0.93022400 1 Al Al5 1 0.56977600 0.16689000 0.35277100 1 Al Al6 1 0.35277100 0.56977600 0.16689000 1 Al Al7 1 0.16689000 0.35277100 0.56977600 1 Al Al8 1 0.06977600 0.85277100 0.66689000 1 Al Al9 1 0.66689000 0.06977600 0.85277100 1 Al Al10 1 0.75000000 0.75000000 0.75000000 1 Al Al11 1 0.25000000 0.25000000 0.25000000 1 Al Al12 1 0.83311000 0.64722900 0.43022400 1 Al Al13 1 0.64722900 0.43022400 0.83311000 1 Al Al14 1 0.43022400 0.83311000 0.64722900 1 Al Al15 1 0.85277100 0.66689000 0.06977600 1 Au Au16 1 0.25000000 0.57490100 0.92509900 1 Au Au17 1 0.92509900 0.25000000 0.57490100 1 Au Au18 1 0.57490100 0.92509900 0.25000000 1 Au Au19 1 0.75000000 0.42509900 0.07490100 1 Au Au20 1 0.07490100 0.75000000 0.42509900 1 Au Au21 1 0.42509900 0.07490100 0.75000000 1 " 1105550,mp-1105550,False,0.011850282656242328,-3.1035772114885063,2003,"# generated using pymatgen data_NaTi(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.31463700 _cell_length_b 6.65079938 _cell_length_c 6.65439885 _cell_angle_alpha 83.54688597 _cell_angle_beta 77.89892149 _cell_angle_gamma 77.95935941 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaTi(SiO3)2 _chemical_formula_sum 'Na2 Ti2 Si4 O12' _cell_volume 224.34356711 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.24705700 0.19481600 0.29974900 1 Na Na1 1 0.75294300 0.80518400 0.70025100 1 Ti Ti2 1 0.74918200 0.41060700 0.08849500 1 Ti Ti3 1 0.25081800 0.58939300 0.91150500 1 Si Si4 1 0.25858200 0.69931300 0.38624000 1 Si Si5 1 0.74141800 0.30068700 0.61376000 1 Si Si6 1 0.75861900 0.88516600 0.20119100 1 Si Si7 1 0.24138100 0.11483400 0.79880900 1 O O8 1 0.19562500 0.60798500 0.62231600 1 O O9 1 0.80437500 0.39201500 0.37768400 1 O O10 1 0.34775400 0.53399500 0.20645800 1 O O11 1 0.65224600 0.46600500 0.79354200 1 O O12 1 0.48455000 0.84327300 0.35904500 1 O O13 1 0.51545000 0.15672700 0.64095500 1 O O14 1 0.98415900 0.85818200 0.34552900 1 O O15 1 0.01584100 0.14181800 0.65447100 1 O O16 1 0.84954600 0.70542800 0.03581200 1 O O17 1 0.15045400 0.29457200 0.96418800 1 O O18 1 0.69427600 0.12065600 0.10763300 1 O O19 1 0.30572400 0.87934400 0.89236700 1 " 20101,mp-20101,False,0.06698331361111132,-0.4203699011111108,2003,"# generated using pymatgen data_Yb5Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51486400 _cell_length_b 7.80974700 _cell_length_c 15.47795200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb5Si4 _chemical_formula_sum 'Yb20 Si16' _cell_volume 908.38841280 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.31651400 0.18134000 0.12252400 1 Yb Yb1 1 0.81651400 0.31866000 0.37747600 1 Yb Yb2 1 0.18348600 0.68134000 0.87747600 1 Yb Yb3 1 0.68348600 0.81866000 0.62252400 1 Yb Yb4 1 0.31651400 0.18134000 0.37747600 1 Yb Yb5 1 0.81651400 0.31866000 0.12252400 1 Yb Yb6 1 0.18348600 0.68134000 0.62252400 1 Yb Yb7 1 0.68348600 0.81866000 0.87747600 1 Yb Yb8 1 0.96662300 0.82068700 0.40112700 1 Yb Yb9 1 0.46662300 0.67931300 0.09887300 1 Yb Yb10 1 0.53337700 0.32068700 0.59887300 1 Yb Yb11 1 0.03337700 0.17931300 0.90112700 1 Yb Yb12 1 0.03337700 0.17931300 0.59887300 1 Yb Yb13 1 0.53337700 0.32068700 0.90112700 1 Yb Yb14 1 0.46662300 0.67931300 0.40112700 1 Yb Yb15 1 0.96662300 0.82068700 0.09887300 1 Yb Yb16 1 0.35967200 0.00862600 0.75000000 1 Yb Yb17 1 0.85967200 0.49137400 0.75000000 1 Yb Yb18 1 0.14032800 0.50862600 0.25000000 1 Yb Yb19 1 0.64032800 0.99137400 0.25000000 1 Si Si20 1 0.86358100 0.52385900 0.53726300 1 Si Si21 1 0.36358100 0.97614100 0.96273700 1 Si Si22 1 0.63641900 0.02385900 0.46273700 1 Si Si23 1 0.13641900 0.47614100 0.03726300 1 Si Si24 1 0.13641900 0.47614100 0.46273700 1 Si Si25 1 0.63641900 0.02385900 0.03726300 1 Si Si26 1 0.36358100 0.97614100 0.53726300 1 Si Si27 1 0.86358100 0.52385900 0.96273700 1 Si Si28 1 0.97335300 0.90455100 0.75000000 1 Si Si29 1 0.47335300 0.59544900 0.75000000 1 Si Si30 1 0.52664700 0.40455100 0.25000000 1 Si Si31 1 0.02664700 0.09544900 0.25000000 1 Si Si32 1 0.25246800 0.37952000 0.75000000 1 Si Si33 1 0.75246800 0.12048000 0.75000000 1 Si Si34 1 0.24753200 0.87952000 0.25000000 1 Si Si35 1 0.74753200 0.62048000 0.25000000 1 " 12797,mp-12797,False,0.0,-3.306660260833333,2003,"# generated using pymatgen data_BaBe2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73231300 _cell_length_b 4.97227500 _cell_length_c 11.80275400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBe2Si2O7 _chemical_formula_sum 'Ba2 Be4 Si4 O14' _cell_volume 277.72306976 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.01546600 0.20216900 0.00000000 1 Ba Ba1 1 0.51546600 0.79783100 0.50000000 1 Be Be2 1 0.51661400 0.16866000 0.25104400 1 Be Be3 1 0.01661400 0.83134000 0.24895600 1 Be Be4 1 0.51661400 0.16866000 0.74895600 1 Be Be5 1 0.01661400 0.83134000 0.75104400 1 Si Si6 1 0.03145500 0.32428300 0.37141500 1 Si Si7 1 0.53145500 0.67571700 0.12858500 1 Si Si8 1 0.53145500 0.67571700 0.87141500 1 Si Si9 1 0.03145500 0.32428300 0.62858500 1 O O10 1 0.41958900 0.77192800 0.00000000 1 O O11 1 0.91958900 0.22807200 0.50000000 1 O O12 1 0.36917700 0.26569600 0.63339100 1 O O13 1 0.86917700 0.73430400 0.86660900 1 O O14 1 0.36917700 0.26569600 0.36660900 1 O O15 1 0.86917700 0.73430400 0.13339100 1 O O16 1 0.96471200 0.64378300 0.64041100 1 O O17 1 0.46471200 0.35621700 0.85958900 1 O O18 1 0.46471200 0.35621700 0.14041100 1 O O19 1 0.96471200 0.64378300 0.35958900 1 O O20 1 0.36571600 0.86839700 0.77847200 1 O O21 1 0.86571600 0.13160300 0.72152800 1 O O22 1 0.86571600 0.13160300 0.27847200 1 O O23 1 0.36571600 0.86839700 0.22152800 1 " 637378,mp-637378,False,0.0,-1.0244582850000015,2003,"# generated using pymatgen data_Gd3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89888200 _cell_length_b 4.89888200 _cell_length_c 4.89888200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3InN _chemical_formula_sum 'Gd3 In1 N1' _cell_volume 117.56848883 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.50000000 0.00000000 1 Gd Gd1 1 0.50000000 0.00000000 0.00000000 1 Gd Gd2 1 0.00000000 0.00000000 0.50000000 1 In In3 1 0.50000000 0.50000000 0.50000000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 " 12881,mp-12881,False,0.0,-3.0256117888043472,2003,"# generated using pymatgen data_Ba3NbGa3(SiO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.65367938 _cell_length_b 8.65367938 _cell_length_c 5.27118500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999526 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3NbGa3(SiO7)2 _chemical_formula_sum 'Ba3 Nb1 Ga3 Si2 O14' _cell_volume 341.85387893 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.57168900 0.57168900 0.00000000 1 Ba Ba1 1 0.00000000 0.42831100 0.00000000 1 Ba Ba2 1 0.42831100 0.00000000 0.00000000 1 Nb Nb3 1 0.00000000 0.00000000 0.00000000 1 Ga Ga4 1 0.25812800 0.25812800 0.50000000 1 Ga Ga5 1 0.00000000 0.74187200 0.50000000 1 Ga Ga6 1 0.74187200 0.00000000 0.50000000 1 Si Si7 1 0.66666700 0.33333300 0.51939100 1 Si Si8 1 0.33333300 0.66666700 0.48060900 1 O O9 1 0.10970700 0.21755300 0.77338100 1 O O10 1 0.78244700 0.89215400 0.77338100 1 O O11 1 0.10784600 0.89029300 0.77338100 1 O O12 1 0.89215400 0.78244700 0.22661900 1 O O13 1 0.89029300 0.10784600 0.22661900 1 O O14 1 0.21755300 0.10970700 0.22661900 1 O O15 1 0.30180100 0.47657900 0.35381800 1 O O16 1 0.52342100 0.82522100 0.35381800 1 O O17 1 0.17477900 0.69819900 0.35381800 1 O O18 1 0.33333300 0.66666700 0.78606700 1 O O19 1 0.66666700 0.33333300 0.21393300 1 O O20 1 0.47657900 0.30180100 0.64618200 1 O O21 1 0.69819900 0.17477900 0.64618200 1 O O22 1 0.82522100 0.52342100 0.64618200 1 " 1078625,mp-1078625,False,0.0,-0.8108050846666665,2003,"# generated using pymatgen data_Tm2InAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96701600 _cell_length_b 7.96701600 _cell_length_c 3.63510700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2InAu2 _chemical_formula_sum 'Tm4 In2 Au4' _cell_volume 230.73239689 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.16935600 0.33064400 0.00000000 1 Tm Tm1 1 0.83064400 0.66935600 0.00000000 1 Tm Tm2 1 0.66935600 0.16935600 0.00000000 1 Tm Tm3 1 0.33064400 0.83064400 0.00000000 1 In In4 1 0.00000000 0.00000000 0.50000000 1 In In5 1 0.50000000 0.50000000 0.50000000 1 Au Au6 1 0.37093000 0.12907000 0.50000000 1 Au Au7 1 0.62907000 0.87093000 0.50000000 1 Au Au8 1 0.87093000 0.37093000 0.50000000 1 Au Au9 1 0.12907000 0.62907000 0.50000000 1 " 30292,mp-30292,False,0.0,-1.9645707196701383,2003,"# generated using pymatgen data_Nd4Se3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.34158644 _cell_length_b 8.34158644 _cell_length_c 6.49910548 _cell_angle_alpha 89.84024179 _cell_angle_beta 89.84024179 _cell_angle_gamma 75.63169457 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4Se3N2 _chemical_formula_sum 'Nd8 Se6 N4' _cell_volume 438.07323188 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.24461100 0.08560700 0.57216400 1 Nd Nd1 1 0.91439300 0.75538900 0.92783600 1 Nd Nd2 1 0.75538900 0.91439300 0.42783600 1 Nd Nd3 1 0.08560700 0.24461100 0.07216400 1 Nd Nd4 1 0.81057900 0.44291800 0.52988400 1 Nd Nd5 1 0.55708200 0.18942100 0.97011600 1 Nd Nd6 1 0.18942100 0.55708200 0.47011600 1 Nd Nd7 1 0.44291800 0.81057900 0.02988400 1 Se Se8 1 0.74646900 0.48397200 0.03531800 1 Se Se9 1 0.09662800 0.90337200 0.25000000 1 Se Se10 1 0.51602800 0.25353100 0.46468200 1 Se Se11 1 0.25353100 0.51602800 0.96468200 1 Se Se12 1 0.90337200 0.09662800 0.75000000 1 Se Se13 1 0.48397200 0.74646900 0.53531800 1 N N14 1 0.08183200 0.32942400 0.41476700 1 N N15 1 0.32942400 0.08183200 0.91476700 1 N N16 1 0.91816800 0.67057600 0.58523300 1 N N17 1 0.67057600 0.91816800 0.08523300 1 " 2716,mp-2716,False,0.024763409444444662,-0.3710916172222222,2003,"# generated using pymatgen data_TiNi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.27808928 _cell_length_b 7.27808928 _cell_length_c 5.31869700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999346 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiNi _chemical_formula_sum 'Ti9 Ni9' _cell_volume 243.98923629 _cell_formula_units_Z 9 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.33333300 0.66666700 0.04409600 1 Ti Ti2 1 0.66666700 0.33333300 0.95590400 1 Ti Ti3 1 0.33087600 0.98692100 0.34601500 1 Ti Ti4 1 0.01307900 0.34395500 0.34601500 1 Ti Ti5 1 0.65604500 0.66912400 0.34601500 1 Ti Ti6 1 0.66912400 0.01307900 0.65398500 1 Ti Ti7 1 0.98692100 0.65604500 0.65398500 1 Ti Ti8 1 0.34395500 0.33087600 0.65398500 1 Ni Ni9 1 0.00000000 0.00000000 0.50000000 1 Ni Ni10 1 0.33333300 0.66666700 0.58629100 1 Ni Ni11 1 0.66666700 0.33333300 0.41370900 1 Ni Ni12 1 0.31386000 0.97380900 0.85900700 1 Ni Ni13 1 0.02619100 0.34005100 0.85900700 1 Ni Ni14 1 0.65994900 0.68614000 0.85900700 1 Ni Ni15 1 0.68614000 0.02619100 0.14099300 1 Ni Ni16 1 0.97380900 0.65994900 0.14099300 1 Ni Ni17 1 0.34005100 0.31386000 0.14099300 1 " 30278,mp-30278,False,0.0,-0.952954004375,2003,"# generated using pymatgen data_Ce3Ga4Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.94607332 _cell_length_b 7.94607332 _cell_length_c 7.94607332 _cell_angle_alpha 119.40896075 _cell_angle_beta 119.40896075 _cell_angle_gamma 91.02679524 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Ga4Cl _chemical_formula_sum 'Ce6 Ga8 Cl2' _cell_volume 357.87370341 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.84051100 0.65948900 0.50000000 1 Ce Ce1 1 0.65948900 0.15948900 0.81897800 1 Ce Ce2 1 0.34051100 0.84051100 0.18102200 1 Ce Ce3 1 0.15948900 0.34051100 0.50000000 1 Ce Ce4 1 0.25000000 0.25000000 0.00000000 1 Ce Ce5 1 0.75000000 0.75000000 0.00000000 1 Ga Ga6 1 0.16230500 0.94977900 0.50000000 1 Ga Ga7 1 0.44977900 0.66230500 0.50000000 1 Ga Ga8 1 0.55022100 0.33769500 0.50000000 1 Ga Ga9 1 0.66230500 0.16230500 0.21252600 1 Ga Ga10 1 0.83769500 0.05022100 0.50000000 1 Ga Ga11 1 0.05022100 0.55022100 0.21252600 1 Ga Ga12 1 0.33769500 0.83769500 0.78747400 1 Ga Ga13 1 0.94977900 0.44977900 0.78747400 1 Cl Cl14 1 0.00000000 0.00000000 0.00000000 1 Cl Cl15 1 0.50000000 0.50000000 0.00000000 1 " 556566,mp-556566,False,0.011337105434781947,-2.4835716458695645,2003,"# generated using pymatgen data_V8O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54238500 _cell_length_b 7.08985257 _cell_length_c 13.49709001 _cell_angle_alpha 101.55328310 _cell_angle_beta 96.66116394 _cell_angle_gamma 107.57957752 _symmetry_Int_Tables_number 1 _chemical_formula_structural V8O15 _chemical_formula_sum 'V16 O30' _cell_volume 486.42712298 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.31631600 0.15897300 0.18663200 1 V V1 1 0.18382400 0.68102200 0.95247800 1 V V2 1 0.73971800 0.67098900 0.56031900 1 V V3 1 0.73871600 0.17186500 0.56694800 1 V V4 1 0.26028200 0.32901100 0.43968100 1 V V5 1 0.82736900 0.82368200 0.05114300 1 V V6 1 0.78024100 0.98754000 0.30931200 1 V V7 1 0.26128400 0.82813500 0.43305200 1 V V8 1 0.20961600 0.50857200 0.69232900 1 V V9 1 0.69192900 0.35687200 0.82254100 1 V V10 1 0.68368400 0.84102700 0.81336800 1 V V11 1 0.21975900 0.01246000 0.69068800 1 V V12 1 0.81617600 0.31897800 0.04752200 1 V V13 1 0.79038400 0.49142800 0.30767100 1 V V14 1 0.30807100 0.64312800 0.17745900 1 V V15 1 0.17263100 0.17631800 0.94885700 1 O O16 1 0.12380400 0.52063400 0.39120500 1 O O17 1 0.06699400 0.21367100 0.65467500 1 O O18 1 0.59890800 0.86699600 0.52580700 1 O O19 1 0.94632800 0.49245700 0.18262800 1 O O20 1 0.87619600 0.47936600 0.60879500 1 O O21 1 0.20321700 0.46001600 0.02166900 1 O O22 1 0.80920600 0.15343000 0.89404300 1 O O23 1 0.40109200 0.13300400 0.47419300 1 O O24 1 0.45974600 0.45116000 0.21892000 1 O O25 1 0.14445600 0.14602100 0.28917200 1 O O26 1 0.99792900 0.13037200 0.08027000 1 O O27 1 0.91190400 0.17226000 0.45114800 1 O O28 1 0.67423800 0.80857700 0.15619400 1 O O29 1 0.85554400 0.85397900 0.71082800 1 O O30 1 0.38187700 0.50832900 0.57715100 1 O O31 1 0.79678300 0.53998400 0.97833100 1 O O32 1 0.57544100 0.17268600 0.68235200 1 O O33 1 0.05367200 0.50754300 0.81737200 1 O O34 1 0.32576200 0.19142300 0.84380600 1 O O35 1 0.35028900 0.81086500 0.74287400 1 O O36 1 0.48522000 0.20143400 0.04891800 1 O O37 1 0.08809600 0.82774000 0.54885200 1 O O38 1 0.93300600 0.78632900 0.34532500 1 O O39 1 0.19079400 0.84657000 0.10595700 1 O O40 1 0.00207100 0.86962800 0.91973000 1 O O41 1 0.42455900 0.82731400 0.31764800 1 O O42 1 0.54025400 0.54884000 0.78108000 1 O O43 1 0.64971100 0.18913500 0.25712600 1 O O44 1 0.51478000 0.79856600 0.95108200 1 O O45 1 0.61812300 0.49167100 0.42284900 1 " 30276,mp-30276,False,0.038006777293230876,-0.9860290811842104,2003,"# generated using pymatgen data_Ce10Ga5Cl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.57767287 _cell_length_b 16.57767287 _cell_length_c 16.57767287 _cell_angle_alpha 152.84439716 _cell_angle_beta 152.84439716 _cell_angle_gamma 38.78146747 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce10Ga5Cl4 _chemical_formula_sum 'Ce20 Ga10 Cl8' _cell_volume 947.41065971 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.15342400 0.15342400 0.00000000 1 Ce Ce1 1 0.34657600 0.34657600 0.00000000 1 Ce Ce2 1 0.65342400 0.65342400 0.00000000 1 Ce Ce3 1 0.84657600 0.84657600 0.00000000 1 Ce Ce4 1 0.46803900 0.96803900 0.84246700 1 Ce Ce5 1 0.53196100 0.03196100 0.15753300 1 Ce Ce6 1 0.87442800 0.37442800 0.84246700 1 Ce Ce7 1 0.37442800 0.53196100 0.50000000 1 Ce Ce8 1 0.03196100 0.87442800 0.50000000 1 Ce Ce9 1 0.96803900 0.12557200 0.50000000 1 Ce Ce10 1 0.62557200 0.46803900 0.50000000 1 Ce Ce11 1 0.12557200 0.62557200 0.15753300 1 Ce Ce12 1 0.60276500 0.10276500 0.84284900 1 Ce Ce13 1 0.39723500 0.89723500 0.15715100 1 Ce Ce14 1 0.74008500 0.24008500 0.84284900 1 Ce Ce15 1 0.24008500 0.39723500 0.50000000 1 Ce Ce16 1 0.89723500 0.74008500 0.50000000 1 Ce Ce17 1 0.10276500 0.25991500 0.50000000 1 Ce Ce18 1 0.75991500 0.60276500 0.50000000 1 Ce Ce19 1 0.25991500 0.75991500 0.15715100 1 Ga Ga20 1 0.25000000 0.25000000 0.00000000 1 Ga Ga21 1 0.75000000 0.75000000 0.00000000 1 Ga Ga22 1 0.48922500 0.74325200 0.50000000 1 Ga Ga23 1 0.75674800 0.01077500 0.50000000 1 Ga Ga24 1 0.51077500 0.25674800 0.50000000 1 Ga Ga25 1 0.25674800 0.75674800 0.74597300 1 Ga Ga26 1 0.01077500 0.51077500 0.25402700 1 Ga Ga27 1 0.74325200 0.24325200 0.25402700 1 Ga Ga28 1 0.98922500 0.48922500 0.74597300 1 Ga Ga29 1 0.24325200 0.98922500 0.50000000 1 Cl Cl30 1 0.86001400 0.36001400 0.22002800 1 Cl Cl31 1 0.36001400 0.13998600 0.50000000 1 Cl Cl32 1 0.63998600 0.86001400 0.50000000 1 Cl Cl33 1 0.13998600 0.63998600 0.77997200 1 Cl Cl34 1 0.44307400 0.44307400 0.00000000 1 Cl Cl35 1 0.05692600 0.05692600 0.00000000 1 Cl Cl36 1 0.55692600 0.55692600 0.00000000 1 Cl Cl37 1 0.94307400 0.94307400 0.00000000 1 " 555512,mp-555512,False,0.0,-1.8967016821875005,2003,"# generated using pymatgen data_RbCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.65006200 _cell_length_b 6.47876900 _cell_length_c 8.34540698 _cell_angle_alpha 82.33707883 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCO2 _chemical_formula_sum 'Rb8 C8 O16' _cell_volume 570.68486036 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.58413400 0.76926600 0.33406500 1 Rb Rb1 1 0.70539600 0.28358700 0.01995700 1 Rb Rb2 1 0.91586600 0.76926600 0.83406500 1 Rb Rb3 1 0.08413400 0.23073400 0.16593500 1 Rb Rb4 1 0.20539600 0.71641300 0.48004300 1 Rb Rb5 1 0.41586600 0.23073400 0.66593500 1 Rb Rb6 1 0.29460400 0.71641300 0.98004300 1 Rb Rb7 1 0.79460400 0.28358700 0.51995700 1 C C8 1 0.10657000 0.16692800 0.65847800 1 C C9 1 0.44539200 0.31296000 0.27290600 1 C C10 1 0.55460800 0.68704000 0.72709400 1 C C11 1 0.60657000 0.83307200 0.84152200 1 C C12 1 0.89343000 0.83307200 0.34152200 1 C C13 1 0.94539200 0.68704000 0.22709400 1 C C14 1 0.05460800 0.31296000 0.77290600 1 C C15 1 0.39343000 0.16692800 0.15847800 1 O O16 1 0.44430300 0.72465900 0.67029500 1 O O17 1 0.55569700 0.27534100 0.32970500 1 O O18 1 0.12621300 0.45944000 0.80477500 1 O O19 1 0.15647800 0.99829100 0.72596000 1 O O20 1 0.37378700 0.45944000 0.30477500 1 O O21 1 0.09767100 0.22562800 0.50758800 1 O O22 1 0.34352200 0.99829100 0.22596000 1 O O23 1 0.84352200 0.00170900 0.27404000 1 O O24 1 0.59767100 0.77437200 0.99241200 1 O O25 1 0.90232900 0.77437200 0.49241200 1 O O26 1 0.62621300 0.54056000 0.69522500 1 O O27 1 0.65647800 0.00170900 0.77404000 1 O O28 1 0.87378700 0.54056000 0.19522500 1 O O29 1 0.94430300 0.27534100 0.82970500 1 O O30 1 0.05569700 0.72465900 0.17029500 1 O O31 1 0.40232900 0.22562800 0.00758800 1 " 2980,mp-2980,False,0.0,-2.266693380882353,2003,"# generated using pymatgen data_Pr2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94980869 _cell_length_b 6.94980869 _cell_length_c 16.72380511 _cell_angle_alpha 76.60918967 _cell_angle_beta 76.60918967 _cell_angle_gamma 45.10441298 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Te4O11 _chemical_formula_sum 'Pr4 Te8 O22' _cell_volume 553.92674797 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.13389600 0.63031000 0.53803100 1 Pr Pr1 1 0.36969000 0.86610400 0.96196900 1 Pr Pr2 1 0.86610400 0.36969000 0.46196900 1 Pr Pr3 1 0.63031000 0.13389600 0.03803100 1 Te Te4 1 0.60516100 0.15939100 0.69920100 1 Te Te5 1 0.84060900 0.39483900 0.80079900 1 Te Te6 1 0.39483900 0.84060900 0.30079900 1 Te Te7 1 0.15939100 0.60516100 0.19920100 1 Te Te8 1 0.14754400 0.58520100 0.87459500 1 Te Te9 1 0.41479900 0.85245600 0.62540500 1 Te Te10 1 0.85245600 0.41479900 0.12540500 1 Te Te11 1 0.58520100 0.14754400 0.37459500 1 O O12 1 0.84987400 0.15012600 0.75000000 1 O O13 1 0.15012600 0.84987400 0.25000000 1 O O14 1 0.19464400 0.09900500 0.82994100 1 O O15 1 0.90099500 0.80535600 0.67005900 1 O O16 1 0.80535600 0.90099500 0.17005900 1 O O17 1 0.09900500 0.19464400 0.32994100 1 O O18 1 0.61263300 0.43586900 0.89951300 1 O O19 1 0.56413100 0.38736700 0.60048700 1 O O20 1 0.38736700 0.56413100 0.10048700 1 O O21 1 0.43586900 0.61263300 0.39951300 1 O O22 1 0.04623100 0.80907000 0.95303600 1 O O23 1 0.19093000 0.95376900 0.54696400 1 O O24 1 0.67902400 0.81420500 0.37314500 1 O O25 1 0.18579500 0.32097600 0.12685500 1 O O26 1 0.32097600 0.18579500 0.62685500 1 O O27 1 0.81420500 0.67902400 0.87314500 1 O O28 1 0.25324100 0.33039100 0.44489500 1 O O29 1 0.66960900 0.74675900 0.05510500 1 O O30 1 0.74675900 0.66960900 0.55510500 1 O O31 1 0.33039100 0.25324100 0.94489500 1 O O32 1 0.80907000 0.04623100 0.45303600 1 O O33 1 0.95376900 0.19093000 0.04696400 1 " 1106135,mp-1106135,False,0.016993456749999858,-0.3235558410000003,2003,"# generated using pymatgen data_Ho3Al2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.20221600 _cell_length_b 8.20221600 _cell_length_c 7.57874200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3Al2 _chemical_formula_sum 'Ho12 Al8' _cell_volume 509.87007897 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.50000000 0.25000000 1 Ho Ho1 1 0.50000000 0.00000000 0.75000000 1 Ho Ho2 1 0.50000000 0.00000000 0.25000000 1 Ho Ho3 1 0.00000000 0.50000000 0.75000000 1 Ho Ho4 1 0.14996500 0.85003500 0.50000000 1 Ho Ho5 1 0.85003500 0.14996500 0.50000000 1 Ho Ho6 1 0.35003500 0.35003500 0.00000000 1 Ho Ho7 1 0.64996500 0.64996500 0.00000000 1 Ho Ho8 1 0.20120400 0.79879600 0.00000000 1 Ho Ho9 1 0.79879600 0.20120400 0.00000000 1 Ho Ho10 1 0.29879600 0.29879600 0.50000000 1 Ho Ho11 1 0.70120400 0.70120400 0.50000000 1 Al Al12 1 0.38057100 0.61942900 0.30382300 1 Al Al13 1 0.61942900 0.38057100 0.30382300 1 Al Al14 1 0.11942900 0.11942900 0.80382300 1 Al Al15 1 0.88057100 0.88057100 0.80382300 1 Al Al16 1 0.38057100 0.61942900 0.69617700 1 Al Al17 1 0.61942900 0.38057100 0.69617700 1 Al Al18 1 0.11942900 0.11942900 0.19617700 1 Al Al19 1 0.88057100 0.88057100 0.19617700 1 " 555510,mp-555510,False,0.0,-2.6646570983333335,2003,"# generated using pymatgen data_Sr2YbRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86198800 _cell_length_b 5.77899700 _cell_length_c 9.99880123 _cell_angle_alpha 55.08775720 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YbRuO6 _chemical_formula_sum 'Sr4 Yb2 Ru2 O12' _cell_volume 277.76329765 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.54211400 0.75885900 0.75015800 1 Sr Sr1 1 0.04211400 0.24114100 0.74984200 1 Sr Sr2 1 0.95788600 0.75885900 0.25015800 1 Sr Sr3 1 0.45788600 0.24114100 0.24984200 1 Yb Yb4 1 0.00000000 0.50000000 0.00000000 1 Yb Yb5 1 0.50000000 0.50000000 0.50000000 1 Ru Ru6 1 0.50000000 0.00000000 0.00000000 1 Ru Ru7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.73041600 0.85323600 0.45727800 1 O O9 1 0.02043700 0.30628500 0.26999300 1 O O10 1 0.52043700 0.69371500 0.23000700 1 O O11 1 0.97956300 0.69371500 0.73000700 1 O O12 1 0.26958400 0.14676400 0.54272200 1 O O13 1 0.19370400 0.77131600 0.46021000 1 O O14 1 0.69370400 0.22868400 0.03979000 1 O O15 1 0.76958400 0.85323600 0.95727800 1 O O16 1 0.47956300 0.30628500 0.76999300 1 O O17 1 0.23041600 0.14676400 0.04272200 1 O O18 1 0.30629600 0.77131600 0.96021000 1 O O19 1 0.80629600 0.22868400 0.53979000 1 " 761185,mp-761185,False,0.0,-2.1399591393833326,2003,"# generated using pymatgen data_KPH3O4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.27229500 _cell_length_b 6.22299200 _cell_length_c 7.05187027 _cell_angle_alpha 65.77579595 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPH3O4F _chemical_formula_sum 'K4 P4 H12 O16 F4' _cell_volume 491.13273173 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.86772900 0.85251300 0.88294400 1 K K1 1 0.63227100 0.85251300 0.38294400 1 K K2 1 0.36772900 0.14748700 0.61705600 1 K K3 1 0.13227100 0.14748700 0.11705600 1 P P4 1 0.13895400 0.65371300 0.59276100 1 P P5 1 0.63895400 0.34628700 0.90723900 1 P P6 1 0.36104600 0.65371300 0.09276100 1 P P7 1 0.86104600 0.34628700 0.40723900 1 H H8 1 0.11499600 0.96625700 0.71475800 1 H H9 1 0.38500400 0.96625700 0.21475800 1 H H10 1 0.29204500 0.55316800 0.77904500 1 H H11 1 0.48009100 0.53052600 0.81190900 1 H H12 1 0.98009100 0.46947400 0.68809100 1 H H13 1 0.79204500 0.44683200 0.72095500 1 H H14 1 0.20795500 0.55316800 0.27904500 1 H H15 1 0.01990900 0.53052600 0.31190900 1 H H16 1 0.51990900 0.46947400 0.18809100 1 H H17 1 0.70795500 0.44683200 0.22095500 1 H H18 1 0.61499600 0.03374300 0.78524200 1 H H19 1 0.88500400 0.03374300 0.28524200 1 O O20 1 0.16299800 0.90297900 0.57336700 1 O O21 1 0.37969200 0.63632200 0.88507700 1 O O22 1 0.33700200 0.90297900 0.07336700 1 O O23 1 0.03590400 0.55507000 0.73964900 1 O O24 1 0.73772800 0.51595900 0.79321800 1 O O25 1 0.23772800 0.48404100 0.70678200 1 O O26 1 0.12030800 0.63632200 0.38507700 1 O O27 1 0.53590400 0.44493000 0.76035100 1 O O28 1 0.46409600 0.55507000 0.23964900 1 O O29 1 0.87969200 0.36367800 0.61492300 1 O O30 1 0.76227200 0.51595900 0.29321800 1 O O31 1 0.26227200 0.48404100 0.20678200 1 O O32 1 0.96409600 0.44493000 0.26035100 1 O O33 1 0.66299800 0.09702100 0.92663300 1 O O34 1 0.62030800 0.36367800 0.11492300 1 O O35 1 0.83700200 0.09702100 0.42663300 1 F F36 1 0.57749700 0.98814800 0.67386400 1 F F37 1 0.92250300 0.98814800 0.17386400 1 F F38 1 0.07749700 0.01185200 0.82613600 1 F F39 1 0.42250300 0.01185200 0.32613600 1 " 556600,mp-556600,False,0.232941736964289,-1.0349830936681037,2003,"# generated using pymatgen data_CsS2N3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.76201000 _cell_length_b 8.50711400 _cell_length_c 9.36247254 _cell_angle_alpha 70.31361796 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsS2N3O4 _chemical_formula_sum 'Cs4 S8 N12 O16' _cell_volume 807.06754494 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.07687100 0.89890300 0.79565900 1 Cs Cs1 1 0.57687100 0.60109700 0.20434100 1 Cs Cs2 1 0.92312900 0.10109700 0.20434100 1 Cs Cs3 1 0.42312900 0.39890300 0.79565900 1 S S4 1 0.73455100 0.73272500 0.54947400 1 S S5 1 0.23455100 0.76727500 0.45052600 1 S S6 1 0.50582800 0.06623300 0.27543000 1 S S7 1 0.00582800 0.43376700 0.72457000 1 S S8 1 0.26544900 0.26727500 0.45052600 1 S S9 1 0.99417200 0.56623300 0.27543000 1 S S10 1 0.76544900 0.23272500 0.54947400 1 S S11 1 0.49417200 0.93376700 0.72457000 1 N N12 1 0.28206400 0.97932200 0.13613300 1 N N13 1 0.28142100 0.57195800 0.04551300 1 N N14 1 0.21793600 0.47932200 0.13613300 1 N N15 1 0.15031800 0.38597600 0.23069700 1 N N16 1 0.65031800 0.11402400 0.76930300 1 N N17 1 0.71857900 0.42804200 0.95448700 1 N N18 1 0.78206400 0.52067800 0.86386700 1 N N19 1 0.21857900 0.07195800 0.04551300 1 N N20 1 0.84968200 0.61402400 0.76930300 1 N N21 1 0.71793600 0.02067800 0.86386700 1 N N22 1 0.34968200 0.88597600 0.23069700 1 N N23 1 0.78142100 0.92804200 0.95448700 1 O O24 1 0.64364300 0.59941400 0.56355600 1 O O25 1 0.11355600 0.51232800 0.76878100 1 O O26 1 0.35635700 0.40058600 0.43644400 1 O O27 1 0.66635500 0.24439200 0.43883700 1 O O28 1 0.96448900 0.27657000 0.83744400 1 O O29 1 0.14364300 0.90058600 0.43644400 1 O O30 1 0.83364500 0.74439200 0.43883700 1 O O31 1 0.88644400 0.48767200 0.23121900 1 O O32 1 0.46448900 0.22343000 0.16255600 1 O O33 1 0.85635700 0.09941400 0.56355600 1 O O34 1 0.33364500 0.75560800 0.56116300 1 O O35 1 0.16635500 0.25560800 0.56116300 1 O O36 1 0.03551100 0.72343000 0.16255600 1 O O37 1 0.38644400 0.01232800 0.76878100 1 O O38 1 0.53551100 0.77657000 0.83744400 1 O O39 1 0.61355600 0.98767200 0.23121900 1 " 761178,mp-761178,False,0.0,-1.7407215248505747,2003,"# generated using pymatgen data_CsMgP(H6O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.16684967 _cell_length_b 7.16684967 _cell_length_c 7.16684967 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMgP(H6O5)2 _chemical_formula_sum 'Cs1 Mg1 P1 H12 O10' _cell_volume 260.29743381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Mg Mg1 1 0.00000000 0.00000000 0.00000000 1 P P2 1 0.25000000 0.25000000 0.25000000 1 H H3 1 0.85544100 0.26093000 0.26093000 1 H H4 1 0.85544100 0.26093000 0.62269900 1 H H5 1 0.85544100 0.62269900 0.26093000 1 H H6 1 0.62269900 0.85544100 0.26093000 1 H H7 1 0.26093000 0.85544100 0.26093000 1 H H8 1 0.26093000 0.85544100 0.62269900 1 H H9 1 0.62269900 0.26093000 0.26093000 1 H H10 1 0.26093000 0.62269900 0.26093000 1 H H11 1 0.26093000 0.26093000 0.62269900 1 H H12 1 0.62269900 0.26093000 0.85544100 1 H H13 1 0.26093000 0.26093000 0.85544100 1 H H14 1 0.26093000 0.62269900 0.85544100 1 O O15 1 0.79446000 0.20554000 0.20554000 1 O O16 1 0.98272400 0.33909200 0.33909200 1 O O17 1 0.79446000 0.79446000 0.20554000 1 O O18 1 0.20554000 0.79446000 0.20554000 1 O O19 1 0.79446000 0.20554000 0.79446000 1 O O20 1 0.33909200 0.98272400 0.33909200 1 O O21 1 0.20554000 0.79446000 0.79446000 1 O O22 1 0.33909200 0.33909200 0.33909200 1 O O23 1 0.20554000 0.20554000 0.79446000 1 O O24 1 0.33909200 0.33909200 0.98272400 1 " 30275,mp-30275,False,0.008135045987654799,-0.3116343812962962,2003,"# generated using pymatgen data_BaP8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85995700 _cell_length_b 7.33009105 _cell_length_c 8.68997405 _cell_angle_alpha 86.36492096 _cell_angle_beta 83.75668124 _cell_angle_gamma 70.21503446 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaP8 _chemical_formula_sum 'Ba2 P16' _cell_volume 408.56940345 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.73710400 0.66494800 0.32055200 1 Ba Ba1 1 0.26289600 0.33505200 0.67944800 1 P P2 1 0.47667600 0.66885000 0.79717100 1 P P3 1 0.52332400 0.33115000 0.20282900 1 P P4 1 0.01308900 0.04196100 0.61805500 1 P P5 1 0.98691100 0.95803900 0.38194500 1 P P6 1 0.09029600 0.18343900 0.24162200 1 P P7 1 0.90970400 0.81656100 0.75837800 1 P P8 1 0.14146100 0.04892200 0.00278600 1 P P9 1 0.85853900 0.95107800 0.99721400 1 P P10 1 0.23615800 0.67674600 0.39380700 1 P P11 1 0.76384200 0.32325400 0.60619300 1 P P12 1 0.23655000 0.57937800 0.15654100 1 P P13 1 0.76345000 0.42062200 0.84345900 1 P P14 1 0.39587200 0.12224200 0.32748300 1 P P15 1 0.60412800 0.87775800 0.67251700 1 P P16 1 0.40184600 0.77368500 0.03975600 1 P P17 1 0.59815400 0.22631500 0.96024400 1 " 556609,mp-556609,False,0.0,-0.7778746828416665,2003,"# generated using pymatgen data_KSb(PS3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.87765200 _cell_length_b 6.76063400 _cell_length_c 9.90608372 _cell_angle_alpha 87.60755304 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSb(PS3)2 _chemical_formula_sum 'K2 Sb2 P4 S12' _cell_volume 527.11756636 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.44574900 0.69473700 0.49244700 1 K K1 1 0.94574900 0.30526300 0.50755300 1 Sb Sb2 1 0.73689200 0.81460700 0.01803000 1 Sb Sb3 1 0.23689200 0.18539300 0.98197000 1 P P4 1 0.93274000 0.79565200 0.30191500 1 P P5 1 0.64907100 0.30640100 0.82865000 1 P P6 1 0.14907100 0.69359900 0.17135000 1 P P7 1 0.43274000 0.20434800 0.69808500 1 S S8 1 0.35913700 0.95004500 0.80743900 1 S S9 1 0.03527400 0.67308400 0.98167300 1 S S10 1 0.24931500 0.40805000 0.73088400 1 S S11 1 0.53527400 0.32691600 0.01832700 1 S S12 1 0.83627300 0.09313200 0.82989700 1 S S13 1 0.33627300 0.90686800 0.17010300 1 S S14 1 0.74931500 0.59195000 0.26911600 1 S S15 1 0.85913700 0.04995500 0.19256100 1 S S16 1 0.51371700 0.17412600 0.51164100 1 S S17 1 0.73498300 0.56670200 0.75277400 1 S S18 1 0.01371700 0.82587400 0.48835900 1 S S19 1 0.23498300 0.43329800 0.24722600 1 " 30269,mp-30269,False,0.0,-0.5424468372500002,2003,"# generated using pymatgen data_HfGa2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.60076897 _cell_length_b 9.60076897 _cell_length_c 9.60076897 _cell_angle_alpha 100.26644390 _cell_angle_beta 100.26644390 _cell_angle_gamma 130.05690290 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfGa2Ni _chemical_formula_sum 'Hf10 Ga20 Ni10' _cell_volume 614.02485387 _cell_formula_units_Z 10 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.49073200 0.49073200 0.00000000 1 Hf Hf1 1 0.93415300 0.93415300 0.00000000 1 Hf Hf2 1 0.16112700 0.56714600 0.00000000 1 Hf Hf3 1 0.56714600 0.56714600 0.40601900 1 Hf Hf4 1 0.16112700 0.16112700 0.59398100 1 Hf Hf5 1 0.56714600 0.16112700 0.00000000 1 Hf Hf6 1 0.15839300 0.87192600 0.28646700 1 Hf Hf7 1 0.87192600 0.58546000 0.71353300 1 Hf Hf8 1 0.87192600 0.15839300 0.28646700 1 Hf Hf9 1 0.58546000 0.87192600 0.71353300 1 Ga Ga10 1 0.20441300 0.04522800 0.84081600 1 Ga Ga11 1 0.36359700 0.20441300 0.15918400 1 Ga Ga12 1 0.96913500 0.35161800 0.61751600 1 Ga Ga13 1 0.35161800 0.73410200 0.38248400 1 Ga Ga14 1 0.58071800 0.84495300 0.00000000 1 Ga Ga15 1 0.35161800 0.96913500 0.61751600 1 Ga Ga16 1 0.73410200 0.35161800 0.38248400 1 Ga Ga17 1 0.84495300 0.58071800 0.00000000 1 Ga Ga18 1 0.58071800 0.58071800 0.73576600 1 Ga Ga19 1 0.84495300 0.84495300 0.26423400 1 Ga Ga20 1 0.26431400 0.47379500 0.50652300 1 Ga Ga21 1 0.47379500 0.96727200 0.20948100 1 Ga Ga22 1 0.75779100 0.26431400 0.79051900 1 Ga Ga23 1 0.96727200 0.75779100 0.49347700 1 Ga Ga24 1 0.75779100 0.96727200 0.49347700 1 Ga Ga25 1 0.47379500 0.26431400 0.50652300 1 Ga Ga26 1 0.26431400 0.75779100 0.79051900 1 Ga Ga27 1 0.96727200 0.47379500 0.20948100 1 Ga Ga28 1 0.04522800 0.20441300 0.84081600 1 Ga Ga29 1 0.20441300 0.36359700 0.15918400 1 Ni Ni30 1 0.18862900 0.86365300 0.00000000 1 Ni Ni31 1 0.09869700 0.59869700 0.50000000 1 Ni Ni32 1 0.59869700 0.09869700 0.50000000 1 Ni Ni33 1 0.86365300 0.18862900 0.00000000 1 Ni Ni34 1 0.18862900 0.18862900 0.32497600 1 Ni Ni35 1 0.86365300 0.86365300 0.67502400 1 Ni Ni36 1 0.73112100 0.51509100 0.21603000 1 Ni Ni37 1 0.51509100 0.29906000 0.78397000 1 Ni Ni38 1 0.51509100 0.73112100 0.21603000 1 Ni Ni39 1 0.29906000 0.51509100 0.78397000 1 " 760502,mp-760502,False,0.011465032999996794,-1.612282634166667,2003,"# generated using pymatgen data_LiH2ClO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48661316 _cell_length_b 5.48661316 _cell_length_c 7.70825900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 91.31479995 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiH2ClO _chemical_formula_sum 'Li4 H8 Cl4 O4' _cell_volume 231.98004157 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.00000000 1 Li Li1 1 0.50000000 0.50000000 0.50000000 1 Li Li2 1 0.82026900 0.17973100 0.75000000 1 Li Li3 1 0.17973100 0.82026900 0.25000000 1 H H4 1 0.71081900 0.08780400 0.06973600 1 H H5 1 0.71081900 0.08780400 0.43026400 1 H H6 1 0.08780400 0.71081900 0.56973600 1 H H7 1 0.08780400 0.71081900 0.93026400 1 H H8 1 0.91219600 0.28918100 0.06973600 1 H H9 1 0.28918100 0.91219600 0.56973600 1 H H10 1 0.91219600 0.28918100 0.43026400 1 H H11 1 0.28918100 0.91219600 0.93026400 1 Cl Cl12 1 0.22660700 0.28591400 0.25000000 1 Cl Cl13 1 0.28591400 0.22660700 0.75000000 1 Cl Cl14 1 0.77339300 0.71408600 0.75000000 1 Cl Cl15 1 0.71408600 0.77339300 0.25000000 1 O O16 1 0.23900700 0.76099300 0.50631700 1 O O17 1 0.76099300 0.23900700 0.00631700 1 O O18 1 0.76099300 0.23900700 0.49368300 1 O O19 1 0.23900700 0.76099300 0.99368300 1 " 556615,mp-556615,False,0.0,-2.4002798562365597,2003,"# generated using pymatgen data_CaBi6(PO5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98859100 _cell_length_b 7.70336210 _cell_length_c 9.31900542 _cell_angle_alpha 107.07992778 _cell_angle_beta 93.51508125 _cell_angle_gamma 112.48383501 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaBi6(PO5)4 _chemical_formula_sum 'Ca1 Bi6 P4 O20' _cell_volume 434.46815987 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.50000000 0.00000000 1 Bi Bi1 1 0.80924900 0.80353500 0.32255600 1 Bi Bi2 1 0.33601300 0.63167000 0.51341300 1 Bi Bi3 1 0.43315700 0.29042900 0.08468000 1 Bi Bi4 1 0.56684300 0.70957100 0.91532000 1 Bi Bi5 1 0.66398700 0.36833000 0.48658700 1 Bi Bi6 1 0.19075100 0.19646500 0.67744400 1 P P7 1 0.34084000 0.88943200 0.25177100 1 P P8 1 0.65916000 0.11056800 0.74822900 1 P P9 1 0.94865100 0.23374300 0.23892100 1 P P10 1 0.05134900 0.76625700 0.76107900 1 O O11 1 0.44797800 0.47228600 0.63747800 1 O O12 1 0.14874100 0.99908700 0.83249800 1 O O13 1 0.34586000 0.81213300 0.07934800 1 O O14 1 0.22511300 0.68545400 0.75957100 1 O O15 1 0.51732100 0.87530500 0.35195700 1 O O16 1 0.89090400 0.67136700 0.85427900 1 O O17 1 0.48267900 0.12469500 0.64804300 1 O O18 1 0.05366200 0.29755700 0.41017500 1 O O19 1 0.63528100 0.89122100 0.69413000 1 O O20 1 0.85125900 0.00091300 0.16750200 1 O O21 1 0.77488700 0.31454600 0.24042900 1 O O22 1 0.94633800 0.70244300 0.58982500 1 O O23 1 0.55202200 0.52771400 0.36252200 1 O O24 1 0.87940100 0.25216100 0.72994000 1 O O25 1 0.31758100 0.40891600 0.90469600 1 O O26 1 0.65414000 0.18786700 0.92065200 1 O O27 1 0.68241900 0.59108400 0.09530400 1 O O28 1 0.10909600 0.32863300 0.14572100 1 O O29 1 0.36471900 0.10877900 0.30587000 1 O O30 1 0.12059900 0.74783900 0.27006000 1 " 759882,mp-759882,False,0.07790895166666445,-0.8320416369551265,2003,"# generated using pymatgen data_AgBH8C4(N2F)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57149400 _cell_length_b 9.70559618 _cell_length_c 11.41486571 _cell_angle_alpha 90.46461108 _cell_angle_beta 102.58785289 _cell_angle_gamma 95.66455681 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBH8C4(N2F)4 _chemical_formula_sum 'Ag2 B2 H16 C8 N16 F8' _cell_volume 599.19755082 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.52584000 0.83505000 0.49122000 1 Ag Ag1 1 0.47416000 0.16495000 0.50878000 1 B B2 1 0.10664300 0.29394000 0.01906400 1 B B3 1 0.89335700 0.70606000 0.98093600 1 H H4 1 0.20603700 0.82493300 0.81189300 1 H H5 1 0.15747100 0.39567900 0.78994700 1 H H6 1 0.49506600 0.85089000 0.90799200 1 H H7 1 0.41860200 0.50456600 0.85523700 1 H H8 1 0.24090100 0.96106400 0.10018500 1 H H9 1 0.31062500 0.83261700 0.20405300 1 H H10 1 0.35094200 0.44782400 0.40827800 1 H H11 1 0.29656400 0.41545400 0.25240900 1 H H12 1 0.70343600 0.58454600 0.74759100 1 H H13 1 0.64905800 0.55217600 0.59172200 1 H H14 1 0.68937500 0.16738300 0.79594700 1 H H15 1 0.75909900 0.03893600 0.89981500 1 H H16 1 0.58139800 0.49543400 0.14476300 1 H H17 1 0.50493400 0.14911000 0.09200800 1 H H18 1 0.84252900 0.60432100 0.21005300 1 H H19 1 0.79396300 0.17506700 0.18810700 1 C C20 1 0.05502700 0.98109600 0.64888800 1 C C21 1 0.03030500 0.33452000 0.57179700 1 C C22 1 0.38082100 0.46486700 0.67540400 1 C C23 1 0.42321200 0.00214000 0.78492500 1 C C24 1 0.57678800 0.99786000 0.21507500 1 C C25 1 0.61917900 0.53513300 0.32459600 1 C C26 1 0.96969500 0.66548000 0.42820300 1 C C27 1 0.94497300 0.01890400 0.35111200 1 N N28 1 0.16588400 0.72727500 0.43676900 1 N N29 1 0.37225400 0.88238000 0.83634400 1 N N30 1 0.30800900 0.45843500 0.77944400 1 N N31 1 0.24598600 0.40001400 0.57270800 1 N N32 1 0.14269300 0.07670000 0.39032600 1 N N33 1 0.26963800 0.05020000 0.68898700 1 N N34 1 0.36262300 0.92310300 0.16868700 1 N N35 1 0.40493000 0.46206100 0.32868000 1 N N36 1 0.59507000 0.53793900 0.67132000 1 N N37 1 0.63737700 0.07689700 0.83131300 1 N N38 1 0.73036200 0.94980000 0.31101300 1 N N39 1 0.85730700 0.92330000 0.60967400 1 N N40 1 0.75401400 0.59998600 0.42729200 1 N N41 1 0.69199100 0.54156500 0.22055600 1 N N42 1 0.62774600 0.11762000 0.16365600 1 N N43 1 0.83411600 0.27272500 0.56323100 1 F F44 1 0.05049300 0.66061700 0.08431400 1 F F45 1 0.01974900 0.32170700 0.12417100 1 F F46 1 0.11862000 0.14812700 0.00692900 1 F F47 1 0.65112200 0.63839500 0.96800500 1 F F48 1 0.34887800 0.36160500 0.03199500 1 F F49 1 0.88138000 0.85187300 0.99307100 1 F F50 1 0.98025100 0.67829300 0.87582900 1 F F51 1 0.94950700 0.33938300 0.91568600 1 " 1188107,mp-1188107,False,0.028165716999996704,-0.8348840276666671,2003,"# generated using pymatgen data_Tm2SnAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.84886300 _cell_length_b 7.84886300 _cell_length_c 7.47543200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2SnAu2 _chemical_formula_sum 'Tm8 Sn4 Au8' _cell_volume 460.52137489 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.67799100 0.32200900 0.50000000 1 Tm Tm1 1 0.32200900 0.67799100 0.50000000 1 Tm Tm2 1 0.17799100 0.17799100 0.00000000 1 Tm Tm3 1 0.82200900 0.82200900 0.00000000 1 Tm Tm4 1 0.83864000 0.83864000 0.50000000 1 Tm Tm5 1 0.16136000 0.16136000 0.50000000 1 Tm Tm6 1 0.33864000 0.66136000 0.00000000 1 Tm Tm7 1 0.66136000 0.33864000 0.00000000 1 Sn Sn8 1 0.50000000 0.00000000 0.25000000 1 Sn Sn9 1 0.00000000 0.50000000 0.75000000 1 Sn Sn10 1 0.50000000 0.00000000 0.75000000 1 Sn Sn11 1 0.00000000 0.50000000 0.25000000 1 Au Au12 1 0.87189500 0.12810500 0.23257200 1 Au Au13 1 0.12810500 0.87189500 0.23257200 1 Au Au14 1 0.37189500 0.37189500 0.73257200 1 Au Au15 1 0.62810500 0.62810500 0.73257200 1 Au Au16 1 0.12810500 0.87189500 0.76742800 1 Au Au17 1 0.87189500 0.12810500 0.76742800 1 Au Au18 1 0.62810500 0.62810500 0.26742800 1 Au Au19 1 0.37189500 0.37189500 0.26742800 1 " 4240,mp-4240,False,0.0,-1.5564924806249998,2003,"# generated using pymatgen data_RbCeTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95883409 _cell_length_b 8.95883409 _cell_length_c 8.95883410 _cell_angle_alpha 30.43231335 _cell_angle_beta 30.43231335 _cell_angle_gamma 30.43231129 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCeTe2 _chemical_formula_sum 'Rb1 Ce1 Te2' _cell_volume 163.51398422 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Ce Ce1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.26535300 0.26535300 0.26535300 1 Te Te3 1 0.73464700 0.73464700 0.73464700 1 " 759651,mp-759651,False,0.0,-1.0811519433333334,2003,"# generated using pymatgen data_ScH6Br3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34674100 _cell_length_b 10.33888175 _cell_length_c 11.58412649 _cell_angle_alpha 105.48825155 _cell_angle_beta 90.77702010 _cell_angle_gamma 109.70482674 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH6Br3N2 _chemical_formula_sum 'Sc4 H24 Br12 N8' _cell_volume 793.06773103 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.16772600 0.79883700 0.19751500 1 Sc Sc1 1 0.31217000 0.22258100 0.30352600 1 Sc Sc2 1 0.68783000 0.77741900 0.69647400 1 Sc Sc3 1 0.83227400 0.20116300 0.80248500 1 H H4 1 0.06920100 0.83739100 0.43468600 1 H H5 1 0.14987300 0.89694900 0.99517800 1 H H6 1 0.08319800 0.72094500 0.94520300 1 H H7 1 0.15526300 0.70542100 0.40713700 1 H H8 1 0.30712100 0.87335000 0.44464500 1 H H9 1 0.31713900 0.82140300 0.97550700 1 H H10 1 0.28076200 0.64471000 0.66602100 1 H H11 1 0.28288700 0.55631900 0.15080800 1 H H12 1 0.36419500 0.54533600 0.56090600 1 H H13 1 0.37111400 0.53289500 0.70014100 1 H H14 1 0.44123600 0.67345600 0.09547400 1 H H15 1 0.46212700 0.69056700 0.24131300 1 H H16 1 0.53787300 0.30943300 0.75868700 1 H H17 1 0.55876400 0.32654400 0.90452600 1 H H18 1 0.62888600 0.46710500 0.29985900 1 H H19 1 0.63580500 0.45466400 0.43909400 1 H H20 1 0.71711300 0.44368100 0.84919200 1 H H21 1 0.71923800 0.35529000 0.33397900 1 H H22 1 0.68286100 0.17859700 0.02449300 1 H H23 1 0.69287900 0.12665000 0.55535500 1 H H24 1 0.84473700 0.29457900 0.59286300 1 H H25 1 0.91680200 0.27905500 0.05479700 1 H H26 1 0.85012700 0.10305100 0.00482200 1 H H27 1 0.93079900 0.16260900 0.56531400 1 Br Br28 1 0.14458000 0.42205800 0.86156600 1 Br Br29 1 0.12652100 0.40224600 0.34545600 1 Br Br30 1 0.01355000 0.01221100 0.75676100 1 Br Br31 1 0.49150400 0.97149700 0.74201800 1 Br Br32 1 0.33569300 0.22046100 0.53250100 1 Br Br33 1 0.34266800 0.22850700 0.07769300 1 Br Br34 1 0.65733200 0.77149300 0.92230700 1 Br Br35 1 0.66430700 0.77953900 0.46749900 1 Br Br36 1 0.50849600 0.02850300 0.25798200 1 Br Br37 1 0.98645000 0.98778900 0.24323900 1 Br Br38 1 0.87347900 0.59775400 0.65454400 1 Br Br39 1 0.85542000 0.57794200 0.13843400 1 N N40 1 0.17714000 0.80454100 0.39592900 1 N N41 1 0.18198200 0.81071200 0.00405100 1 N N42 1 0.36212200 0.66301600 0.16762700 1 N N43 1 0.39049900 0.60408100 0.65018300 1 N N44 1 0.60950100 0.39591900 0.34981700 1 N N45 1 0.63787800 0.33698400 0.83237300 1 N N46 1 0.81801800 0.18928800 0.99594900 1 N N47 1 0.82286000 0.19545900 0.60407100 1 " 1188099,mp-1188099,False,0.0,-0.5956751899999986,2003,"# generated using pymatgen data_U2SnPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.74604500 _cell_length_b 7.74604500 _cell_length_c 7.31643900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2SnPt2 _chemical_formula_sum 'U8 Sn4 Pt8' _cell_volume 438.99521588 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.68676900 0.31323100 0.50000000 1 U U1 1 0.31323100 0.68676900 0.50000000 1 U U2 1 0.18676900 0.18676900 0.00000000 1 U U3 1 0.81323100 0.81323100 0.00000000 1 U U4 1 0.84552000 0.84552000 0.50000000 1 U U5 1 0.15448000 0.15448000 0.50000000 1 U U6 1 0.34552000 0.65448000 0.00000000 1 U U7 1 0.65448000 0.34552000 0.00000000 1 Sn Sn8 1 0.50000000 0.00000000 0.25000000 1 Sn Sn9 1 0.00000000 0.50000000 0.75000000 1 Sn Sn10 1 0.50000000 0.00000000 0.75000000 1 Sn Sn11 1 0.00000000 0.50000000 0.25000000 1 Pt Pt12 1 0.86869100 0.13130900 0.21911700 1 Pt Pt13 1 0.13130900 0.86869100 0.21911700 1 Pt Pt14 1 0.36869100 0.36869100 0.71911700 1 Pt Pt15 1 0.63130900 0.63130900 0.71911700 1 Pt Pt16 1 0.13130900 0.86869100 0.78088300 1 Pt Pt17 1 0.86869100 0.13130900 0.78088300 1 Pt Pt18 1 0.63130900 0.63130900 0.28088300 1 Pt Pt19 1 0.36869100 0.36869100 0.28088300 1 " 759408,mp-759408,False,0.10032757893939781,-0.3679912726893946,2003,"# generated using pymatgen data_AgH8C4N8F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.20828500 _cell_length_b 7.73430326 _cell_length_c 9.83865949 _cell_angle_alpha 93.03938406 _cell_angle_beta 97.80398934 _cell_angle_gamma 97.64988935 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgH8C4N8F _chemical_formula_sum 'Ag2 H16 C8 N16 F2' _cell_volume 462.66195975 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.13339900 0.35813400 0.92482100 1 Ag Ag1 1 0.86660000 0.64186600 0.07517900 1 H H2 1 0.04503100 0.27264600 0.56196500 1 H H3 1 0.11078100 0.48511700 0.63091700 1 H H4 1 0.20896500 0.86097400 0.62143500 1 H H5 1 0.08146700 0.01016900 0.30318900 1 H H6 1 0.10235800 0.99565900 0.12596100 1 H H7 1 0.36324000 0.74257700 0.73600100 1 H H8 1 0.32361100 0.11252300 0.52893600 1 H H9 1 0.40307900 0.81166000 0.40423800 1 H H10 1 0.59692100 0.18834000 0.59576200 1 H H11 1 0.67638900 0.88747700 0.47106400 1 H H12 1 0.63676000 0.25742300 0.26399900 1 H H13 1 0.89764200 0.00434100 0.87403900 1 H H14 1 0.91853300 0.98983100 0.69681100 1 H H15 1 0.79103500 0.13902600 0.37856500 1 H H16 1 0.88921900 0.51488300 0.36908300 1 H H17 1 0.95496900 0.72735400 0.43803500 1 C C18 1 0.14131900 0.87155700 0.82270300 1 C C19 1 0.39082400 0.78210200 0.98722200 1 C C20 1 0.30301300 0.52087400 0.25055900 1 C C21 1 0.37167100 0.36166200 0.61862000 1 C C22 1 0.62832900 0.63833800 0.38138000 1 C C23 1 0.69698700 0.47912600 0.74944100 1 C C24 1 0.60917600 0.21789800 0.01277800 1 C C25 1 0.85868100 0.12844300 0.17729700 1 N N26 1 0.20198400 0.83617000 0.95559300 1 N N27 1 0.25070500 0.82719800 0.72093200 1 N N28 1 0.16103600 0.38357500 0.57996800 1 N N29 1 0.03431800 0.04692400 0.20512800 1 N N30 1 0.12675500 0.52942900 0.18998500 1 N N31 1 0.43885800 0.26466500 0.97701200 1 N N32 1 0.50556800 0.49991300 0.68952900 1 N N33 1 0.43475700 0.20896600 0.58616900 1 N N34 1 0.56524300 0.79103400 0.41383100 1 N N35 1 0.49443200 0.50008700 0.31047100 1 N N36 1 0.56114200 0.73533500 0.02298800 1 N N37 1 0.87324500 0.47057100 0.81001500 1 N N38 1 0.96568200 0.95307600 0.79487200 1 N N39 1 0.83896400 0.61642500 0.42003200 1 N N40 1 0.74929500 0.17280200 0.27906800 1 N N41 1 0.79801600 0.16383000 0.04440700 1 F F42 1 0.17330100 0.90482000 0.44747900 1 F F43 1 0.82669900 0.09518000 0.55252100 1 " 30279,mp-30279,False,0.0,-2.1228674837500003,2003,"# generated using pymatgen data_NpIO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.65009400 _cell_length_b 6.04436300 _cell_length_c 14.00002500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpIO5 _chemical_formula_sum 'Np4 I4 O20' _cell_volume 478.11792146 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.40307000 0.75218300 0.97107500 1 Np Np1 1 0.90307000 0.24781700 0.02892500 1 Np Np2 1 0.40307000 0.74781700 0.47107500 1 Np Np3 1 0.90307000 0.25218300 0.52892500 1 I I4 1 0.39914800 0.50873100 0.21716500 1 I I5 1 0.89914800 0.49126900 0.78283500 1 I I6 1 0.39914800 0.99126900 0.71716500 1 I I7 1 0.89914800 0.00873100 0.28283500 1 O O8 1 0.60007900 0.99654500 0.98927800 1 O O9 1 0.10007900 0.00345500 0.01072200 1 O O10 1 0.60007900 0.50345500 0.48927800 1 O O11 1 0.10007900 0.49654500 0.51072200 1 O O12 1 0.18988500 0.50977200 0.95509200 1 O O13 1 0.68988500 0.49022800 0.04490800 1 O O14 1 0.18988500 0.99022800 0.45509200 1 O O15 1 0.68988500 0.00977200 0.54490800 1 O O16 1 0.82603000 0.24215300 0.36024300 1 O O17 1 0.32603000 0.75784700 0.63975700 1 O O18 1 0.82603000 0.25784700 0.86024300 1 O O19 1 0.32603000 0.74215300 0.13975700 1 O O20 1 0.74138800 0.10459100 0.17604500 1 O O21 1 0.24138800 0.89540900 0.82395500 1 O O22 1 0.74138800 0.39540900 0.67604500 1 O O23 1 0.24138800 0.60459100 0.32395500 1 O O24 1 0.67750900 0.81066700 0.32587400 1 O O25 1 0.17750900 0.18933300 0.67412600 1 O O26 1 0.67750900 0.68933300 0.82587400 1 O O27 1 0.17750900 0.31066700 0.17412600 1 " 1205097,mp-1205097,False,0.009574734649120842,-2.331607052803993,2003,"# generated using pymatgen data_NaFe7(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.48246200 _cell_length_b 8.09609192 _cell_length_c 9.48843004 _cell_angle_alpha 105.39294645 _cell_angle_beta 108.23523744 _cell_angle_gamma 101.43833762 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaFe7(PO4)6 _chemical_formula_sum 'Na1 Fe7 P6 O24' _cell_volume 433.94180058 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 0.00000000 0.00000000 1 Fe Fe2 1 0.71593000 0.18840900 0.70753300 1 Fe Fe3 1 0.28407000 0.81159100 0.29246700 1 Fe Fe4 1 0.96006500 0.28176200 0.47389900 1 Fe Fe5 1 0.03993500 0.71823800 0.52610100 1 Fe Fe6 1 0.60773700 0.54242800 0.89007900 1 Fe Fe7 1 0.39226300 0.45757200 0.10992100 1 P P8 1 0.22632500 0.14647400 0.76457800 1 P P9 1 0.77367500 0.85352600 0.23542200 1 P P10 1 0.08524600 0.58915000 0.82927900 1 P P11 1 0.91475400 0.41085000 0.17072100 1 P P12 1 0.59879700 0.76791100 0.63187000 1 P P13 1 0.40120300 0.23208900 0.36813000 1 O O14 1 0.30136300 0.54207500 0.91382700 1 O O15 1 0.69863700 0.45792500 0.08617300 1 O O16 1 0.11339600 0.78702900 0.91068700 1 O O17 1 0.88660400 0.21297100 0.08931300 1 O O18 1 0.28170200 0.03761400 0.23734600 1 O O19 1 0.71829800 0.96238600 0.76265400 1 O O20 1 0.87389400 0.46495000 0.83383100 1 O O21 1 0.12610600 0.53505000 0.16616900 1 O O22 1 0.75137500 0.72509400 0.54074300 1 O O23 1 0.24862500 0.27490600 0.45925700 1 O O24 1 0.63230300 0.23547300 0.49096800 1 O O25 1 0.36769700 0.76452700 0.50903200 1 O O26 1 0.93793800 0.45339700 0.34821600 1 O O27 1 0.06206200 0.54660300 0.65178400 1 O O28 1 0.54898400 0.63727800 0.71496000 1 O O29 1 0.45101600 0.36272200 0.28504000 1 O O30 1 0.54719700 0.73785600 0.22883700 1 O O31 1 0.45280300 0.26214400 0.77116300 1 O O32 1 0.76687600 0.80936100 0.06170000 1 O O33 1 0.23312400 0.19063900 0.93830000 1 O O34 1 0.78909700 0.05202700 0.29618400 1 O O35 1 0.21090300 0.94797300 0.70381600 1 O O36 1 0.98087200 0.81376200 0.34240500 1 O O37 1 0.01912800 0.18623800 0.65759500 1 " 698100,mp-698100,False,0.051025478606179675,-1.2968462993554688,2003,"# generated using pymatgen data_VH5Se2NO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.67105200 _cell_length_b 4.05603900 _cell_length_c 8.06411751 _cell_angle_alpha 81.45545312 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural VH5Se2NO7 _chemical_formula_sum 'V2 H10 Se4 N2 O14' _cell_volume 345.15873281 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.43235800 0.54562600 1 V V1 1 0.25000000 0.56764200 0.45437400 1 H H2 1 0.00000000 0.50000000 0.00000000 1 H H3 1 0.50000000 0.50000000 0.00000000 1 H H4 1 0.17058800 0.97815600 0.98898700 1 H H5 1 0.67058800 0.02184400 0.01101300 1 H H6 1 0.82941200 0.02184400 0.01101300 1 H H7 1 0.32941200 0.97815600 0.98898700 1 H H8 1 0.25000000 0.31227400 0.89773400 1 H H9 1 0.75000000 0.68772600 0.10226600 1 H H10 1 0.25000000 0.22655600 0.10807800 1 H H11 1 0.75000000 0.77344400 0.89192200 1 Se Se12 1 0.00978200 0.70174400 0.68996400 1 Se Se13 1 0.50978200 0.29825600 0.31003600 1 Se Se14 1 0.99021800 0.29825600 0.31003600 1 Se Se15 1 0.49021800 0.70174400 0.68996400 1 N N16 1 0.25000000 0.12361300 0.99777900 1 N N17 1 0.75000000 0.87638700 0.00222100 1 O O18 1 0.11695200 0.41826400 0.62963900 1 O O19 1 0.61695200 0.58173600 0.37036100 1 O O20 1 0.88304800 0.58173600 0.37036100 1 O O21 1 0.38304800 0.41826400 0.62963900 1 O O22 1 0.87583300 0.45694800 0.72938300 1 O O23 1 0.37583300 0.54305200 0.27061700 1 O O24 1 0.12416700 0.54305200 0.27061700 1 O O25 1 0.62416700 0.45694800 0.72938300 1 O O26 1 0.05459800 0.70015000 0.89773500 1 O O27 1 0.55459800 0.29985000 0.10226500 1 O O28 1 0.94540200 0.29985000 0.10226500 1 O O29 1 0.44540200 0.70015000 0.89773500 1 O O30 1 0.75000000 0.02108000 0.53857900 1 O O31 1 0.25000000 0.97892000 0.46142100 1 " 30282,mp-30282,False,0.0,-1.7778815228571427,2003,"# generated using pymatgen data_La2I5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.43713700 _cell_length_b 9.23968000 _cell_length_c 14.99629847 _cell_angle_alpha 86.86648533 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2I5 _chemical_formula_sum 'La4 I10' _cell_volume 613.89490635 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.90512200 0.15396800 1 La La1 1 0.75000000 0.09487800 0.84603200 1 La La2 1 0.25000000 0.41715800 0.65647900 1 La La3 1 0.75000000 0.58284200 0.34352100 1 I I4 1 0.25000000 0.35891000 0.28090900 1 I I5 1 0.75000000 0.64109000 0.71909100 1 I I6 1 0.25000000 0.86034400 0.92906400 1 I I7 1 0.75000000 0.13965600 0.07093600 1 I I8 1 0.75000000 0.31446200 0.51276000 1 I I9 1 0.25000000 0.68553800 0.48724000 1 I I10 1 0.75000000 0.94108400 0.31253200 1 I I11 1 0.25000000 0.05891600 0.68746800 1 I I12 1 0.75000000 0.65299500 0.12526700 1 I I13 1 0.25000000 0.34700500 0.87473300 1 " 1188266,mp-1188266,False,0.0,-0.5415377850000013,2003,"# generated using pymatgen data_U2InPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83345700 _cell_length_b 7.83345700 _cell_length_c 7.25485800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2InPt2 _chemical_formula_sum 'U8 In4 Pt8' _cell_volume 445.18020383 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.67682400 0.32317600 0.50000000 1 U U1 1 0.32317600 0.67682400 0.50000000 1 U U2 1 0.17682400 0.17682400 0.00000000 1 U U3 1 0.82317600 0.82317600 0.00000000 1 U U4 1 0.84159600 0.84159600 0.50000000 1 U U5 1 0.15840400 0.15840400 0.50000000 1 U U6 1 0.34159600 0.65840400 0.00000000 1 U U7 1 0.65840400 0.34159600 0.00000000 1 In In8 1 0.50000000 0.00000000 0.25000000 1 In In9 1 0.00000000 0.50000000 0.75000000 1 In In10 1 0.50000000 0.00000000 0.75000000 1 In In11 1 0.00000000 0.50000000 0.25000000 1 Pt Pt12 1 0.86569400 0.13430600 0.23258300 1 Pt Pt13 1 0.13430600 0.86569400 0.23258300 1 Pt Pt14 1 0.36569400 0.36569400 0.73258300 1 Pt Pt15 1 0.63430600 0.63430600 0.73258300 1 Pt Pt16 1 0.13430600 0.86569400 0.76741700 1 Pt Pt17 1 0.86569400 0.13430600 0.76741700 1 Pt Pt18 1 0.63430600 0.63430600 0.26741700 1 Pt Pt19 1 0.36569400 0.36569400 0.26741700 1 " 1205068,mp-1205068,False,0.03098768732955115,-0.9047122330681816,2003,"# generated using pymatgen data_Rb4P3(PdS4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.23817300 _cell_length_b 12.23817300 _cell_length_c 12.23817300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4P3(PdS4)3 _chemical_formula_sum 'Rb8 P6 Pd6 S24' _cell_volume 1832.94639630 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.25000000 0.75000000 1 Rb Rb1 1 0.25000000 0.75000000 0.25000000 1 Rb Rb2 1 0.75000000 0.75000000 0.25000000 1 Rb Rb3 1 0.25000000 0.25000000 0.75000000 1 Rb Rb4 1 0.25000000 0.75000000 0.75000000 1 Rb Rb5 1 0.75000000 0.25000000 0.25000000 1 Rb Rb6 1 0.25000000 0.25000000 0.25000000 1 Rb Rb7 1 0.75000000 0.75000000 0.75000000 1 P P8 1 0.00000000 0.50000000 0.75000000 1 P P9 1 0.50000000 0.25000000 0.00000000 1 P P10 1 0.75000000 0.00000000 0.50000000 1 P P11 1 0.00000000 0.50000000 0.25000000 1 P P12 1 0.50000000 0.75000000 0.00000000 1 P P13 1 0.25000000 0.00000000 0.50000000 1 Pd Pd14 1 0.00000000 0.50000000 0.50000000 1 Pd Pd15 1 0.50000000 0.50000000 0.00000000 1 Pd Pd16 1 0.50000000 0.00000000 0.50000000 1 Pd Pd17 1 0.50000000 0.00000000 0.00000000 1 Pd Pd18 1 0.00000000 0.50000000 0.00000000 1 Pd Pd19 1 0.00000000 0.00000000 0.50000000 1 S S20 1 0.00000000 0.36882000 0.64476000 1 S S21 1 0.63118000 0.35524000 0.00000000 1 S S22 1 0.64476000 0.00000000 0.63118000 1 S S23 1 0.00000000 0.63118000 0.35524000 1 S S24 1 0.36882000 0.64476000 0.00000000 1 S S25 1 0.35524000 0.00000000 0.36882000 1 S S26 1 0.63118000 0.64476000 0.00000000 1 S S27 1 0.64476000 0.00000000 0.36882000 1 S S28 1 0.36882000 0.35524000 0.00000000 1 S S29 1 0.35524000 0.00000000 0.63118000 1 S S30 1 0.00000000 0.63118000 0.64476000 1 S S31 1 0.00000000 0.36882000 0.35524000 1 S S32 1 0.50000000 0.14476000 0.86882000 1 S S33 1 0.13118000 0.50000000 0.85524000 1 S S34 1 0.14476000 0.13118000 0.50000000 1 S S35 1 0.50000000 0.85524000 0.13118000 1 S S36 1 0.86882000 0.50000000 0.14476000 1 S S37 1 0.85524000 0.86882000 0.50000000 1 S S38 1 0.13118000 0.50000000 0.14476000 1 S S39 1 0.14476000 0.86882000 0.50000000 1 S S40 1 0.86882000 0.50000000 0.85524000 1 S S41 1 0.85524000 0.13118000 0.50000000 1 S S42 1 0.50000000 0.14476000 0.13118000 1 S S43 1 0.50000000 0.85524000 0.86882000 1 " 30291,mp-30291,False,0.0,-2.0590101918923613,2003,"# generated using pymatgen data_Tb4Se3N2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98603968 _cell_length_b 6.98603968 _cell_length_c 10.37061908 _cell_angle_alpha 52.16850353 _cell_angle_beta 52.16850353 _cell_angle_gamma 32.86833852 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb4Se3N2 _chemical_formula_sum 'Tb4 Se3 N2' _cell_volume 211.18303530 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.44225300 0.44225300 0.84898300 1 Tb Tb1 1 0.55774700 0.55774700 0.15101700 1 Tb Tb2 1 0.75594900 0.75594900 0.36063000 1 Tb Tb3 1 0.24405100 0.24405100 0.63937000 1 Se Se4 1 0.83477300 0.83477300 0.77186200 1 Se Se5 1 0.00000000 0.00000000 0.00000000 1 Se Se6 1 0.16522700 0.16522700 0.22813800 1 N N7 1 0.35115300 0.35115300 0.36223300 1 N N8 1 0.64884700 0.64884700 0.63776800 1 " 4308,mp-4308,False,0.0,-0.7729185841666668,2003,"# generated using pymatgen data_PrAgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07964600 _cell_length_b 4.12833400 _cell_length_c 21.40033900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAgAs2 _chemical_formula_sum 'Pr4 Ag4 As8' _cell_volume 360.42753309 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.25000000 0.77501200 0.61598600 1 Pr Pr1 1 0.75000000 0.22498800 0.38401400 1 Pr Pr2 1 0.75000000 0.27501200 0.88401400 1 Pr Pr3 1 0.25000000 0.72498800 0.11598600 1 Ag Ag4 1 0.25000000 0.22416200 0.25009400 1 Ag Ag5 1 0.75000000 0.72416200 0.24990600 1 Ag Ag6 1 0.75000000 0.77583800 0.74990600 1 Ag Ag7 1 0.25000000 0.27583800 0.75009400 1 As As8 1 0.25000000 0.77585300 0.83848500 1 As As9 1 0.75000000 0.22414700 0.16151500 1 As As10 1 0.75000000 0.27585300 0.66151500 1 As As11 1 0.25000000 0.72414700 0.33848500 1 As As12 1 0.25000000 0.30019900 0.50185100 1 As As13 1 0.25000000 0.19980100 0.00185100 1 As As14 1 0.75000000 0.80019900 0.99814900 1 As As15 1 0.75000000 0.69980100 0.49814900 1 " 1202186,mp-1202186,False,0.19701683508333634,-2.6471910762500004,2003,"# generated using pymatgen data_Be3SiO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.69468200 _cell_length_b 5.26673800 _cell_length_c 17.37395040 _cell_angle_alpha 73.37528194 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Be3SiO6 _chemical_formula_sum 'Be12 Si4 O24' _cell_volume 411.62551979 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Be Be0 1 0.09773400 0.04759900 0.61707200 1 Be Be1 1 0.59773400 0.95240100 0.88292800 1 Be Be2 1 0.90226600 0.95240100 0.38292800 1 Be Be3 1 0.40226600 0.04759900 0.11707200 1 Be Be4 1 0.40947500 0.69206600 0.46023500 1 Be Be5 1 0.90947500 0.30793400 0.03976500 1 Be Be6 1 0.59052500 0.30793400 0.53976500 1 Be Be7 1 0.09052500 0.69206600 0.96023500 1 Be Be8 1 0.58271700 0.50220000 0.79617400 1 Be Be9 1 0.08271700 0.49780000 0.70382600 1 Be Be10 1 0.41728300 0.49780000 0.20382600 1 Be Be11 1 0.91728300 0.50220000 0.29617400 1 Si Si12 1 0.08358100 0.26229500 0.87655100 1 Si Si13 1 0.58358100 0.73770500 0.62344900 1 Si Si14 1 0.91641900 0.73770500 0.12344900 1 Si Si15 1 0.41641900 0.26229500 0.37655100 1 O O16 1 0.92533200 0.75929800 0.64337100 1 O O17 1 0.42533200 0.24070200 0.85662900 1 O O18 1 0.07466800 0.24070200 0.35662900 1 O O19 1 0.57466800 0.75929800 0.14337100 1 O O20 1 0.92570000 0.43410100 0.79228700 1 O O21 1 0.42570000 0.56589900 0.70771300 1 O O22 1 0.07430000 0.56589900 0.20771300 1 O O23 1 0.57430000 0.43410100 0.29228700 1 O O24 1 0.43383200 0.03395400 0.59457300 1 O O25 1 0.93383200 0.96604600 0.90542700 1 O O26 1 0.56616800 0.96604600 0.40542700 1 O O27 1 0.06616800 0.03395400 0.09457300 1 O O28 1 0.51407200 0.59165400 0.55494100 1 O O29 1 0.01407200 0.40834600 0.94505900 1 O O30 1 0.48592800 0.40834600 0.44505900 1 O O31 1 0.98592800 0.59165400 0.05494100 1 O O32 1 0.92269200 0.24883800 0.54935000 1 O O33 1 0.42269200 0.75116200 0.95065000 1 O O34 1 0.07730800 0.75116200 0.45065000 1 O O35 1 0.57730800 0.24883800 0.04935000 1 O O36 1 0.05620700 0.23267600 0.67453400 1 O O37 1 0.55620700 0.76732400 0.82546600 1 O O38 1 0.94379300 0.76732400 0.32546600 1 O O39 1 0.44379300 0.23267600 0.17453400 1 " 30290,mp-30290,False,0.0,-0.6998750350000001,2003,"# generated using pymatgen data_Nd2Sn3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46630700 _cell_length_b 8.52063128 _cell_length_c 11.24922461 _cell_angle_alpha 107.35143093 _cell_angle_beta 96.76433238 _cell_angle_gamma 100.13034658 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2Sn3 _chemical_formula_sum 'Nd8 Sn12' _cell_volume 572.73247745 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.04140000 0.74807800 0.94330300 1 Nd Nd1 1 0.95860000 0.25192200 0.05669700 1 Nd Nd2 1 0.44356200 0.57011600 0.66382900 1 Nd Nd3 1 0.55643800 0.42988400 0.33617100 1 Nd Nd4 1 0.66794700 0.96758300 0.25545900 1 Nd Nd5 1 0.33205300 0.03241700 0.74454100 1 Nd Nd6 1 0.87476800 0.24567200 0.61567100 1 Nd Nd7 1 0.12523200 0.75432800 0.38432900 1 Sn Sn8 1 0.56171000 0.82937600 0.94863700 1 Sn Sn9 1 0.43829000 0.17062400 0.05136300 1 Sn Sn10 1 0.64271100 0.83453500 0.50061100 1 Sn Sn11 1 0.35728900 0.16546500 0.49938900 1 Sn Sn12 1 0.67681500 0.39795200 0.86023800 1 Sn Sn13 1 0.32318500 0.60204800 0.13976200 1 Sn Sn14 1 0.77825500 0.59425400 0.13594700 1 Sn Sn15 1 0.22174500 0.40574600 0.86405300 1 Sn Sn16 1 0.04732000 0.35377300 0.37977500 1 Sn Sn17 1 0.95268000 0.64622700 0.62022500 1 Sn Sn18 1 0.17666200 0.03655900 0.22293600 1 Sn Sn19 1 0.82333800 0.96344100 0.77706400 1 " 30287,mp-30287,False,0.0,-1.3500517718055551,2003,"# generated using pymatgen data_LuPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51049400 _cell_length_b 8.69401100 _cell_length_c 12.55836784 _cell_angle_alpha 59.48527050 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuPS4 _chemical_formula_sum 'Lu4 P4 S16' _cell_volume 612.38131574 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.32227100 0.55512700 0.83557200 1 Lu Lu1 1 0.82227100 0.44487300 0.66442800 1 Lu Lu2 1 0.67772900 0.44487300 0.16442800 1 Lu Lu3 1 0.17772900 0.55512700 0.33557100 1 P P4 1 0.22991200 0.68425100 0.03934600 1 P P5 1 0.72991200 0.31574900 0.46065400 1 P P6 1 0.77008800 0.31574900 0.96065400 1 P P7 1 0.27008800 0.68425100 0.53934600 1 S S8 1 0.22833100 0.41988600 0.58749500 1 S S9 1 0.72833100 0.58011400 0.91250500 1 S S10 1 0.77166900 0.58011400 0.41250500 1 S S11 1 0.27166900 0.41988600 0.08749500 1 S S12 1 0.25493400 0.84238900 0.35477400 1 S S13 1 0.75493400 0.15761100 0.14522600 1 S S14 1 0.74506600 0.15761100 0.64522600 1 S S15 1 0.24506600 0.84238900 0.85477400 1 S S16 1 0.53899400 0.71522300 0.61516100 1 S S17 1 0.03899400 0.28477700 0.88483900 1 S S18 1 0.46100600 0.28477700 0.38483900 1 S S19 1 0.96100600 0.71522300 0.11516100 1 S S20 1 0.05087500 0.73533900 0.63613100 1 S S21 1 0.55087500 0.26466100 0.86386900 1 S S22 1 0.94912500 0.26466100 0.36386900 1 S S23 1 0.44912500 0.73533900 0.13613100 1 " 30286,mp-30286,False,0.005858420416666732,-0.9214862858072917,2003,"# generated using pymatgen data_Hg2SeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28005200 _cell_length_b 8.99567800 _cell_length_c 12.28809473 _cell_angle_alpha 57.39676462 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2SeO3 _chemical_formula_sum 'Hg8 Se4 O12' _cell_volume 491.68429618 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.70346500 0.77497800 0.84270700 1 Hg Hg1 1 0.79653500 0.77497800 0.34270700 1 Hg Hg2 1 0.29653500 0.22502200 0.15729300 1 Hg Hg3 1 0.20346500 0.22502200 0.65729300 1 Hg Hg4 1 0.23916500 0.42284800 0.90640600 1 Hg Hg5 1 0.73916500 0.57715200 0.59359400 1 Hg Hg6 1 0.76083500 0.57715200 0.09359400 1 Hg Hg7 1 0.26083500 0.42284800 0.40640600 1 Se Se8 1 0.74753600 0.15873800 0.87038200 1 Se Se9 1 0.25246400 0.84126200 0.12961800 1 Se Se10 1 0.24753600 0.84126200 0.62961800 1 Se Se11 1 0.75246400 0.15873800 0.37038200 1 O O12 1 0.84138200 0.38031100 0.29911900 1 O O13 1 0.34138200 0.61968900 0.20088100 1 O O14 1 0.15861800 0.61968900 0.70088100 1 O O15 1 0.65861800 0.38031100 0.79911900 1 O O16 1 0.42452800 0.17253200 0.34975100 1 O O17 1 0.92452800 0.82746800 0.15024900 1 O O18 1 0.57547200 0.82746800 0.65024900 1 O O19 1 0.65410100 0.11076800 0.75924000 1 O O20 1 0.84589900 0.11076800 0.25924000 1 O O21 1 0.34589900 0.88923200 0.24076000 1 O O22 1 0.15410100 0.88923200 0.74076000 1 O O23 1 0.07547200 0.17253200 0.84975100 1 " 558146,mp-558146,False,0.5373339524999983,-0.2798812350000004,2003,"# generated using pymatgen data_FeN3ClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.71230830 _cell_length_b 7.71230830 _cell_length_c 6.32583700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000260 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeN3ClO3 _chemical_formula_sum 'Fe2 N6 Cl2 O6' _cell_volume 325.84974253 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.33333300 0.66666700 0.78688400 1 Fe Fe1 1 0.66666700 0.33333300 0.28688400 1 N N2 1 0.79431300 0.20568700 0.18332900 1 N N3 1 0.58862500 0.79431300 0.68332900 1 N N4 1 0.20568700 0.79431300 0.68332900 1 N N5 1 0.41137500 0.20568700 0.18332900 1 N N6 1 0.79431300 0.58862500 0.18332900 1 N N7 1 0.20568700 0.41137500 0.68332900 1 Cl Cl8 1 0.33333300 0.66666700 0.14647400 1 Cl Cl9 1 0.66666700 0.33333300 0.64647400 1 O O10 1 0.86168200 0.13831800 0.06394100 1 O O11 1 0.13831800 0.27663500 0.56394100 1 O O12 1 0.13831800 0.86168200 0.56394100 1 O O13 1 0.27663500 0.13831800 0.06394100 1 O O14 1 0.72336500 0.86168200 0.56394100 1 O O15 1 0.86168200 0.72336500 0.06394100 1 " 30283,mp-30283,False,0.0,-1.8975370540909091,2003,"# generated using pymatgen data_Tb4SiBr6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.07918400 _cell_length_b 13.31256000 _cell_length_c 14.08290900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb4SiBr6 _chemical_formula_sum 'Tb8 Si2 Br12' _cell_volume 764.76366650 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.11839200 0.34089700 1 Tb Tb1 1 0.50000000 0.88160800 0.65910300 1 Tb Tb2 1 0.50000000 0.61839200 0.15910300 1 Tb Tb3 1 0.50000000 0.38160800 0.84089700 1 Tb Tb4 1 0.00000000 0.11799800 0.57819900 1 Tb Tb5 1 0.00000000 0.88200200 0.42180100 1 Tb Tb6 1 0.00000000 0.61799800 0.92180100 1 Tb Tb7 1 0.00000000 0.38200200 0.07819900 1 Si Si8 1 0.50000000 0.00000000 0.50000000 1 Si Si9 1 0.50000000 0.50000000 0.00000000 1 Br Br10 1 0.50000000 0.24370500 0.16231300 1 Br Br11 1 0.50000000 0.75629500 0.83768700 1 Br Br12 1 0.50000000 0.74370500 0.33768700 1 Br Br13 1 0.50000000 0.25629500 0.66231300 1 Br Br14 1 0.00000000 0.25507900 0.41143700 1 Br Br15 1 0.00000000 0.74492100 0.58856300 1 Br Br16 1 0.00000000 0.75507900 0.08856300 1 Br Br17 1 0.00000000 0.24492100 0.91143700 1 Br Br18 1 0.00000000 0.00153700 0.24348000 1 Br Br19 1 0.00000000 0.99846300 0.75652000 1 Br Br20 1 0.00000000 0.50153700 0.25652000 1 Br Br21 1 0.00000000 0.49846300 0.74348000 1 " 20399,mp-20399,False,0.0,-2.629658242293104,2003,"# generated using pymatgen data_Ba2MnMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88137151 _cell_length_b 5.88137067 _cell_length_c 10.18683375 _cell_angle_alpha 106.77865099 _cell_angle_beta 73.22134409 _cell_angle_gamma 119.99999968 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MnMoO6 _chemical_formula_sum 'Ba4 Mn2 Mo2 O12' _cell_volume 287.70721949 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.87500000 0.12500000 0.37500000 1 Ba Ba1 1 0.37500000 0.62500000 0.87500000 1 Ba Ba2 1 0.62500000 0.37500000 0.12500000 1 Ba Ba3 1 0.12500000 0.87500000 0.62500000 1 Mn Mn4 1 0.50000000 0.50000000 0.50000000 1 Mn Mn5 1 0.00000000 0.00000000 0.00000000 1 Mo Mo6 1 0.75000000 0.25000000 0.75000000 1 Mo Mo7 1 0.25000000 0.75000000 0.25000000 1 O O8 1 0.36770000 0.10310100 0.36770000 1 O O9 1 0.86770000 0.60310100 0.86770000 1 O O10 1 0.13230000 0.86770000 0.13230000 1 O O11 1 0.63230000 0.36770000 0.63230000 1 O O12 1 0.36770000 0.63230000 0.36770000 1 O O13 1 0.86770000 0.13230000 0.86770000 1 O O14 1 0.89689900 0.63230000 0.36770000 1 O O15 1 0.39689900 0.13230000 0.86770000 1 O O16 1 0.13230000 0.39689900 0.13230000 1 O O17 1 0.63230000 0.89689900 0.63230000 1 O O18 1 0.60310100 0.86770000 0.13230000 1 O O19 1 0.10310100 0.36770000 0.63230000 1 " 556469,mp-556469,False,0.01167836062499994,-3.2555008327083326,2003,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.12672200 _cell_length_b 12.94689019 _cell_length_c 14.97058507 _cell_angle_alpha 103.37014659 _cell_angle_beta 90.46161794 _cell_angle_gamma 100.75121977 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si16 O32' _cell_volume 948.40908691 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.88755500 0.89822000 0.35702800 1 Si Si1 1 0.69513800 0.27735900 0.42228200 1 Si Si2 1 0.67807100 0.44360700 0.30542400 1 Si Si3 1 0.66843000 0.38763500 0.90587200 1 Si Si4 1 0.33157000 0.61236500 0.09412800 1 Si Si5 1 0.23226600 0.52614100 0.89077600 1 Si Si6 1 0.11244500 0.10178000 0.64297200 1 Si Si7 1 0.76773400 0.47385900 0.10922400 1 Si Si8 1 0.66555000 0.22091400 0.72896400 1 Si Si9 1 0.30486200 0.72264100 0.57771800 1 Si Si10 1 0.86440600 0.85722500 0.56161800 1 Si Si11 1 0.75353700 0.41600400 0.62602200 1 Si Si12 1 0.13559400 0.14277500 0.43838200 1 Si Si13 1 0.24646300 0.58399600 0.37397800 1 Si Si14 1 0.33445000 0.77908600 0.27103600 1 Si Si15 1 0.32192900 0.55639300 0.69457600 1 O O16 1 0.08352800 0.52719500 0.11996400 1 O O17 1 0.34982400 0.73242300 0.16061100 1 O O18 1 0.59252400 0.51262800 0.66358500 1 O O19 1 0.33700900 0.68200200 0.32318300 1 O O20 1 0.69023300 0.41759300 0.19395800 1 O O21 1 0.92976200 0.53670600 0.35441800 1 O O22 1 0.67664400 0.33057800 0.33490800 1 O O23 1 0.65017600 0.26757700 0.83938900 1 O O24 1 0.97094100 0.23227200 0.42004500 1 O O25 1 0.40747600 0.48737200 0.33641500 1 O O26 1 0.07023800 0.46329400 0.64558200 1 O O27 1 0.93712900 0.17371700 0.71237100 1 O O28 1 0.70248000 0.38125100 0.01290300 1 O O29 1 0.98649000 0.97427000 0.62871200 1 O O30 1 0.29752000 0.61874900 0.98709700 1 O O31 1 0.39566000 0.42956400 0.89007400 1 O O32 1 0.69048900 0.37070400 0.51592200 1 O O33 1 0.01351000 0.02573000 0.37128800 1 O O34 1 0.11644800 0.13638200 0.54529300 1 O O35 1 0.32335600 0.66942200 0.66509200 1 O O36 1 0.55475300 0.82269600 0.58381100 1 O O37 1 0.44524700 0.17730400 0.41618900 1 O O38 1 0.91647200 0.47280500 0.88003600 1 O O39 1 0.88355200 0.86361800 0.45470700 1 O O40 1 0.41247500 0.12417400 0.68880500 1 O O41 1 0.60434000 0.57043600 0.10992600 1 O O42 1 0.06287100 0.82628300 0.28762900 1 O O43 1 0.02905900 0.76772800 0.57995500 1 O O44 1 0.30951100 0.62929600 0.48407800 1 O O45 1 0.66299100 0.31799800 0.67681700 1 O O46 1 0.58752500 0.87582600 0.31119500 1 O O47 1 0.30976700 0.58240700 0.80604200 1 " 558129,mp-558129,False,0.0031672763194450226,-2.9090625110613026,2003,"# generated using pymatgen data_KNaSi2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.76190000 _cell_length_b 4.91333500 _cell_length_c 7.58399421 _cell_angle_alpha 88.74363702 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaSi2O5 _chemical_formula_sum 'K4 Na4 Si8 O20' _cell_volume 512.68232915 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.20062200 0.80059900 0.28796500 1 K K1 1 0.79937800 0.19940100 0.71203500 1 K K2 1 0.70062200 0.19940100 0.21203500 1 K K3 1 0.29937800 0.80059900 0.78796500 1 Na Na4 1 0.59400100 0.72342300 0.97180800 1 Na Na5 1 0.40599900 0.27657700 0.02819200 1 Na Na6 1 0.90599900 0.72342300 0.47180800 1 Na Na7 1 0.09400100 0.27657700 0.52819200 1 Si Si8 1 0.95139700 0.19797500 0.21576100 1 Si Si9 1 0.54860300 0.19797500 0.71576100 1 Si Si10 1 0.04860300 0.80202500 0.78423900 1 Si Si11 1 0.63029500 0.70426000 0.51472600 1 Si Si12 1 0.86970500 0.70426000 0.01472600 1 Si Si13 1 0.45139700 0.80202500 0.28423900 1 Si Si14 1 0.36970500 0.29574000 0.48527400 1 Si Si15 1 0.13029500 0.29574000 0.98527400 1 O O16 1 0.42994500 0.12526400 0.33268900 1 O O17 1 0.75892800 0.78113800 0.99150700 1 O O18 1 0.92701000 0.25107400 0.41716400 1 O O19 1 0.57005500 0.87473600 0.66731100 1 O O20 1 0.11466700 0.62255000 0.92874100 1 O O21 1 0.07005500 0.12526400 0.83268900 1 O O22 1 0.56927500 0.74817000 0.32434200 1 O O23 1 0.57299000 0.25107400 0.91716400 1 O O24 1 0.24107200 0.21886200 0.00849300 1 O O25 1 0.42701000 0.74892600 0.08283600 1 O O26 1 0.06927500 0.25183000 0.17565800 1 O O27 1 0.38533300 0.62255000 0.42874100 1 O O28 1 0.88533300 0.37745000 0.07125900 1 O O29 1 0.25892800 0.21886200 0.50849300 1 O O30 1 0.61466700 0.37745000 0.57125900 1 O O31 1 0.07299000 0.74892600 0.58283600 1 O O32 1 0.74107200 0.78113800 0.49150700 1 O O33 1 0.43072500 0.25183000 0.67565800 1 O O34 1 0.92994500 0.87473600 0.16731100 1 O O35 1 0.93072500 0.74817000 0.82434200 1 " 20385,mp-20385,False,0.0,-0.3178534780000007,2003,"# generated using pymatgen data_Nd3InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13448600 _cell_length_b 5.13448600 _cell_length_c 5.13448600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3InC _chemical_formula_sum 'Nd3 In1 C1' _cell_volume 135.36017964 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.00000000 1 Nd Nd1 1 0.00000000 0.50000000 0.50000000 1 Nd Nd2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " 698096,mp-698096,False,0.049177381599996295,-2.9535664691999988,2003,"# generated using pymatgen data_La5FeRe3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70602541 _cell_length_b 11.44275041 _cell_length_c 11.40130490 _cell_angle_alpha 63.76679291 _cell_angle_beta 90.27054952 _cell_angle_gamma 93.59917986 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5FeRe3O16 _chemical_formula_sum 'La10 Fe2 Re6 O32' _cell_volume 666.20994524 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.99988400 0.50008300 0.24992100 1 La La1 1 0.00000900 0.50000300 0.75002700 1 La La2 1 0.02381900 0.19678700 0.15813800 1 La La3 1 0.02426600 0.19743700 0.65762400 1 La La4 1 0.97562000 0.80254900 0.84217800 1 La La5 1 0.97610600 0.80315200 0.34221300 1 La La6 1 0.50313600 0.20748600 0.91214900 1 La La7 1 0.50317400 0.20726100 0.41316200 1 La La8 1 0.49663900 0.79280000 0.08681300 1 La La9 1 0.49698000 0.79237200 0.58785400 1 Fe Fe10 1 0.50001200 0.99997200 0.24995100 1 Fe Fe11 1 0.49981800 0.99992500 0.74993900 1 Re Re12 1 0.99958900 0.99994100 0.49983400 1 Re Re13 1 0.00034400 0.00006300 0.00014100 1 Re Re14 1 0.44481700 0.60478900 0.92014600 1 Re Re15 1 0.44423500 0.60570600 0.41944400 1 Re Re16 1 0.55566600 0.39426600 0.08051400 1 Re Re17 1 0.55527700 0.39526200 0.57989900 1 O O18 1 0.30615700 0.43426500 0.93778000 1 O O19 1 0.30613100 0.43581500 0.43695800 1 O O20 1 0.69391400 0.56425700 0.06301300 1 O O21 1 0.69387000 0.56573200 0.56226800 1 O O22 1 0.22117100 0.67446700 0.77536000 1 O O23 1 0.22041100 0.67478600 0.27501300 1 O O24 1 0.77942900 0.32521700 0.22503500 1 O O25 1 0.77900500 0.32557000 0.72462600 1 O O26 1 0.54992500 0.79873300 0.87471900 1 O O27 1 0.54678400 0.80275300 0.37182700 1 O O28 1 0.45313500 0.19731900 0.12810600 1 O O29 1 0.45005800 0.20126100 0.62528000 1 O O30 1 0.92144800 0.81630500 0.05255200 1 O O31 1 0.92004300 0.81599900 0.55268100 1 O O32 1 0.08003600 0.18386700 0.94744800 1 O O33 1 0.07854100 0.18377200 0.44748400 1 O O34 1 0.23101000 0.63502500 0.03413000 1 O O35 1 0.23222900 0.63602900 0.53375800 1 O O36 1 0.76807000 0.36392300 0.96630600 1 O O37 1 0.76874000 0.36505400 0.46587800 1 O O38 1 0.69723700 0.63432000 0.79504300 1 O O39 1 0.69699900 0.63558800 0.29503000 1 O O40 1 0.30304800 0.36445600 0.20510500 1 O O41 1 0.30285400 0.36565900 0.70489200 1 O O42 1 0.81047500 0.99605600 0.65481400 1 O O43 1 0.81843800 0.99681200 0.15370700 1 O O44 1 0.18178200 0.00320400 0.34634600 1 O O45 1 0.18939100 0.00385500 0.84516400 1 O O46 1 0.71354800 0.03905200 0.39413100 1 O O47 1 0.71725200 0.03952300 0.89204600 1 O O48 1 0.28276700 0.96044900 0.60782000 1 O O49 1 0.28670800 0.96102600 0.10573200 1 " 556519,mp-556519,False,0.019833054374990056,-3.0617354304166664,2003,"# generated using pymatgen data_CeB2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25072900 _cell_length_b 6.65973084 _cell_length_c 8.20377083 _cell_angle_alpha 98.04659574 _cell_angle_beta 89.05973321 _cell_angle_gamma 107.58685812 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeB2ClO4 _chemical_formula_sum 'Ce2 B4 Cl2 O8' _cell_volume 219.12130438 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.20242800 0.96524900 0.22125100 1 Ce Ce1 1 0.79757200 0.03475100 0.77874900 1 B B2 1 0.43566900 0.56263000 0.19473200 1 B B3 1 0.83345800 0.34923100 0.14858900 1 B B4 1 0.56433100 0.43737000 0.80526800 1 B B5 1 0.16654200 0.65076900 0.85141100 1 Cl Cl6 1 0.14693800 0.80182300 0.54402000 1 Cl Cl7 1 0.85306200 0.19817700 0.45598000 1 O O8 1 0.90265500 0.46529000 0.82140500 1 O O9 1 0.52176800 0.37444400 0.18328700 1 O O10 1 0.84005100 0.15432500 0.07858000 1 O O11 1 0.47823200 0.62555600 0.81671300 1 O O12 1 0.63027100 0.76348200 0.20985400 1 O O13 1 0.36972900 0.23651800 0.79014600 1 O O14 1 0.15994900 0.84567500 0.92142000 1 O O15 1 0.09734500 0.53471000 0.17859500 1 " 556529,mp-556529,False,0.0,-0.9957278256918102,2003,"# generated using pymatgen data_Cs2MnBi2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19042800 _cell_length_b 16.04103300 _cell_length_c 18.47209300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2MnBi2S5 _chemical_formula_sum 'Cs8 Mn4 Bi8 S20' _cell_volume 1241.67181101 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.50734700 0.12358800 1 Cs Cs1 1 0.75000000 0.53719400 0.38319100 1 Cs Cs2 1 0.25000000 0.96280600 0.88319100 1 Cs Cs3 1 0.75000000 0.99265300 0.62358800 1 Cs Cs4 1 0.75000000 0.49265300 0.87641200 1 Cs Cs5 1 0.75000000 0.03719400 0.11680900 1 Cs Cs6 1 0.25000000 0.46280600 0.61680900 1 Cs Cs7 1 0.25000000 0.00734700 0.37641200 1 Mn Mn8 1 0.75000000 0.79169600 0.35444400 1 Mn Mn9 1 0.75000000 0.29169600 0.14555600 1 Mn Mn10 1 0.25000000 0.20830400 0.64555600 1 Mn Mn11 1 0.25000000 0.70830400 0.85444400 1 Bi Bi12 1 0.25000000 0.25193900 0.98355300 1 Bi Bi13 1 0.75000000 0.24806100 0.48355300 1 Bi Bi14 1 0.75000000 0.70854900 0.69784600 1 Bi Bi15 1 0.75000000 0.74806100 0.01644700 1 Bi Bi16 1 0.25000000 0.79145100 0.19784600 1 Bi Bi17 1 0.75000000 0.20854900 0.80215400 1 Bi Bi18 1 0.25000000 0.75193900 0.51644700 1 Bi Bi19 1 0.25000000 0.29145100 0.30215400 1 S S20 1 0.25000000 0.10858100 0.74361900 1 S S21 1 0.25000000 0.36401200 0.43881100 1 S S22 1 0.25000000 0.86401200 0.06118900 1 S S23 1 0.75000000 0.89141900 0.25638100 1 S S24 1 0.75000000 0.39141900 0.24361900 1 S S25 1 0.75000000 0.78760500 0.84379600 1 S S26 1 0.25000000 0.31718200 0.85141100 1 S S27 1 0.25000000 0.71239500 0.34379600 1 S S28 1 0.75000000 0.68281800 0.14858900 1 S S29 1 0.25000000 0.81718200 0.64858900 1 S S30 1 0.25000000 0.14135500 0.52928900 1 S S31 1 0.25000000 0.21239500 0.15620400 1 S S32 1 0.75000000 0.28760500 0.65620400 1 S S33 1 0.75000000 0.85864500 0.47071100 1 S S34 1 0.75000000 0.63598800 0.56118900 1 S S35 1 0.25000000 0.64135500 0.97071100 1 S S36 1 0.25000000 0.60858100 0.75638100 1 S S37 1 0.75000000 0.13598800 0.93881100 1 S S38 1 0.75000000 0.18281800 0.35141100 1 S S39 1 0.75000000 0.35864500 0.02928900 1 " 655656,mp-655656,False,0.3051690649999994,-3.196460273611111,2003,"# generated using pymatgen data_TiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.56688745 _cell_length_b 6.56688745 _cell_length_c 10.46353500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 122.95404543 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiO2 _chemical_formula_sum 'Ti4 O8' _cell_volume 378.62997170 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.75420300 0.24579700 0.00045800 1 Ti Ti1 1 0.74628300 0.74628300 0.05732400 1 Ti Ti2 1 0.24579700 0.75420300 0.00045800 1 Ti Ti3 1 0.25371700 0.25371700 0.05732400 1 O O4 1 0.11891400 0.39050600 0.96176300 1 O O5 1 0.00000000 0.00000000 0.13945600 1 O O6 1 0.75630800 0.24369200 0.15603700 1 O O7 1 0.88108600 0.60949400 0.96176300 1 O O8 1 0.24369200 0.75630800 0.15603700 1 O O9 1 0.39050600 0.11891400 0.96176300 1 O O10 1 0.60949400 0.88108600 0.96176300 1 O O11 1 0.50000000 0.50000000 0.14735200 1 " 1204846,mp-1204846,False,0.0,-1.4657153582291678,2003,"# generated using pymatgen data_NpI2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96484800 _cell_length_b 8.31592800 _cell_length_c 12.53700900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpI2O9 _chemical_formula_sum 'Np4 I8 O36' _cell_volume 830.39007615 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.92890600 0.50000000 0.25000000 1 Np Np1 1 0.57109400 0.00000000 0.75000000 1 Np Np2 1 0.07109400 0.50000000 0.75000000 1 Np Np3 1 0.42890600 0.00000000 0.25000000 1 I I4 1 0.10011300 0.82291900 0.04195500 1 I I5 1 0.39988700 0.67708100 0.54195500 1 I I6 1 0.39988700 0.32291900 0.95804500 1 I I7 1 0.10011300 0.17708100 0.45804500 1 I I8 1 0.89988700 0.17708100 0.95804500 1 I I9 1 0.60011300 0.32291900 0.45804500 1 I I10 1 0.60011300 0.67708100 0.04195500 1 I I11 1 0.89988700 0.82291900 0.54195500 1 O O12 1 0.91716700 0.32072600 0.16942200 1 O O13 1 0.58283300 0.17927400 0.66942200 1 O O14 1 0.58283300 0.82072600 0.83057800 1 O O15 1 0.91716700 0.67927400 0.33057800 1 O O16 1 0.08283300 0.67927400 0.83057800 1 O O17 1 0.41716700 0.82072600 0.33057800 1 O O18 1 0.41716700 0.17927400 0.16942200 1 O O19 1 0.08283300 0.32072600 0.66942200 1 O O20 1 0.18296400 0.50000000 0.25000000 1 O O21 1 0.31703600 0.00000000 0.75000000 1 O O22 1 0.81703600 0.50000000 0.75000000 1 O O23 1 0.68296400 0.00000000 0.25000000 1 O O24 1 0.02654800 0.62494300 0.09826300 1 O O25 1 0.47345200 0.87505700 0.59826300 1 O O26 1 0.47345200 0.12494300 0.90173700 1 O O27 1 0.02654800 0.37505700 0.40173700 1 O O28 1 0.97345200 0.37505700 0.90173700 1 O O29 1 0.52654800 0.12494300 0.40173700 1 O O30 1 0.52654800 0.87505700 0.09826300 1 O O31 1 0.97345200 0.62494300 0.59826300 1 O O32 1 0.88127800 0.89544900 0.03437300 1 O O33 1 0.61872200 0.60455100 0.53437300 1 O O34 1 0.61872200 0.39544900 0.96562700 1 O O35 1 0.88127800 0.10455100 0.46562700 1 O O36 1 0.11872200 0.10455100 0.96562700 1 O O37 1 0.38127800 0.39544900 0.46562700 1 O O38 1 0.38127800 0.60455100 0.03437300 1 O O39 1 0.11872200 0.89544900 0.53437300 1 O O40 1 0.17231400 0.91021900 0.16658400 1 O O41 1 0.32768600 0.58978100 0.66658400 1 O O42 1 0.32768600 0.41021900 0.83341600 1 O O43 1 0.17231400 0.08978100 0.33341600 1 O O44 1 0.82768600 0.08978100 0.83341600 1 O O45 1 0.67231400 0.41021900 0.33341600 1 O O46 1 0.67231400 0.58978100 0.16658400 1 O O47 1 0.82768600 0.91021900 0.66658400 1 " 767419,mp-767419,False,0.02168809094697277,-2.5488812749895504,2003,"# generated using pymatgen data_NaPH2OF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11851700 _cell_length_b 7.98767100 _cell_length_c 10.71487400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPH2OF6 _chemical_formula_sum 'Na4 P4 H8 O4 F24' _cell_volume 523.66483115 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75000000 0.25000000 0.23841000 1 Na Na1 1 0.75000000 0.75000000 0.26159000 1 Na Na2 1 0.25000000 0.25000000 0.73841000 1 Na Na3 1 0.25000000 0.75000000 0.76159000 1 P P4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 0.50000000 0.50000000 0.00000000 1 P P6 1 0.00000000 0.00000000 0.50000000 1 P P7 1 0.50000000 0.50000000 0.50000000 1 H H8 1 0.06977400 0.50491100 0.17714000 1 H H9 1 0.43022600 0.99508900 0.17714000 1 H H10 1 0.43022600 0.00491100 0.32286000 1 H H11 1 0.06977400 0.49508900 0.32286000 1 H H12 1 0.93022600 0.50491100 0.67714000 1 H H13 1 0.56977400 0.99508900 0.67714000 1 H H14 1 0.56977400 0.00491100 0.82286000 1 H H15 1 0.93022600 0.49508900 0.82286000 1 O O16 1 0.52531000 0.00000000 0.25000000 1 O O17 1 0.97469000 0.50000000 0.25000000 1 O O18 1 0.47469000 0.00000000 0.75000000 1 O O19 1 0.02531000 0.50000000 0.75000000 1 F F20 1 0.23559100 0.52951400 0.00532100 1 F F21 1 0.26440900 0.97048600 0.00532100 1 F F22 1 0.53271100 0.65077200 0.10199300 1 F F23 1 0.96728900 0.84922800 0.10199300 1 F F24 1 0.02087400 0.13668600 0.11415000 1 F F25 1 0.47912600 0.36331400 0.11415000 1 F F26 1 0.47912600 0.63668600 0.38585000 1 F F27 1 0.02087400 0.86331400 0.38585000 1 F F28 1 0.96728900 0.15077200 0.39800700 1 F F29 1 0.53271100 0.34922800 0.39800700 1 F F30 1 0.26440900 0.02951400 0.49467900 1 F F31 1 0.23559100 0.47048600 0.49467900 1 F F32 1 0.76440900 0.52951400 0.50532100 1 F F33 1 0.73559100 0.97048600 0.50532100 1 F F34 1 0.46728900 0.65077200 0.60199300 1 F F35 1 0.03271100 0.84922800 0.60199300 1 F F36 1 0.97912600 0.13668600 0.61415000 1 F F37 1 0.52087400 0.36331400 0.61415000 1 F F38 1 0.52087400 0.63668600 0.88585000 1 F F39 1 0.97912600 0.86331400 0.88585000 1 F F40 1 0.03271100 0.15077200 0.89800700 1 F F41 1 0.46728900 0.34922800 0.89800700 1 F F42 1 0.73559100 0.02951400 0.99467900 1 F F43 1 0.76440900 0.47048600 0.99467900 1 " 766262,mp-766262,False,0.006571861554040659,-1.0888953475675671,2003,"# generated using pymatgen data_H20C3(N2O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.58831976 _cell_length_b 8.78777569 _cell_length_c 6.40073041 _cell_angle_alpha 76.50171784 _cell_angle_beta 63.02336969 _cell_angle_gamma 40.47491247 _symmetry_Int_Tables_number 1 _chemical_formula_structural H20C3(N2O5)2 _chemical_formula_sum 'H20 C3 N4 O10' _cell_volume 306.12577981 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.36979200 0.92004500 0.41817500 1 H H1 1 0.65513300 0.44200400 0.55799600 1 H H2 1 0.89984700 0.78401400 0.21598600 1 H H3 1 0.11135200 0.22277100 0.46287500 1 H H4 1 0.77722900 0.88864800 0.79699800 1 H H5 1 0.10151300 0.04654300 0.62673500 1 H H6 1 0.95345700 0.89848700 0.77479200 1 H H7 1 0.70801200 0.58182500 0.07995500 1 H H8 1 0.32160700 0.47954000 0.17574500 1 H H9 1 0.52046000 0.67839300 0.97689100 1 H H10 1 0.17574500 0.02310900 0.32160700 1 H H11 1 0.97689100 0.82425500 0.52046000 1 H H12 1 0.07995500 0.63020800 0.70801200 1 H H13 1 0.62673500 0.22520800 0.10151300 1 H H14 1 0.77479200 0.37326500 0.95345700 1 H H15 1 0.79699800 0.53712500 0.77722900 1 H H16 1 0.46287500 0.20300200 0.11135200 1 H H17 1 0.21598600 0.10015300 0.89984700 1 H H18 1 0.55799600 0.34486700 0.65513300 1 H H19 1 0.41817500 0.29198800 0.36979200 1 C C20 1 0.07017100 0.92982900 0.07017100 1 C C21 1 0.80441300 0.63770500 0.36229500 1 C C22 1 0.36229500 0.19558700 0.80441300 1 N N23 1 0.18941600 0.05219600 0.45878100 1 N N24 1 0.94780400 0.81058400 0.70039300 1 N N25 1 0.45878100 0.29960700 0.18941600 1 N N26 1 0.70039300 0.54121900 0.94780400 1 O O27 1 0.94648400 0.05351600 0.94648400 1 O O28 1 0.93602300 0.53032700 0.46967300 1 O O29 1 0.66114000 0.33886000 0.66114000 1 O O30 1 0.67726100 0.62357000 0.37643000 1 O O31 1 0.79408300 0.78232600 0.21767400 1 O O32 1 0.20122000 0.94116100 0.05883900 1 O O33 1 0.46967300 0.06397700 0.93602300 1 O O34 1 0.21767400 0.20591700 0.79408300 1 O O35 1 0.37643000 0.32273900 0.67726100 1 O O36 1 0.05883900 0.79878000 0.20122000 1 " 20114,mp-20114,False,0.05606482235632537,-0.5031830148659004,2003,"# generated using pymatgen data_TmMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05096200 _cell_length_b 6.95890200 _cell_length_c 7.88104500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmMnGe _chemical_formula_sum 'Tm4 Mn4 Ge4' _cell_volume 222.16860961 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.25000000 0.52608400 0.18084600 1 Tm Tm1 1 0.75000000 0.47391600 0.81915400 1 Tm Tm2 1 0.25000000 0.02608400 0.31915400 1 Tm Tm3 1 0.75000000 0.97391600 0.68084600 1 Mn Mn4 1 0.75000000 0.36742200 0.44565800 1 Mn Mn5 1 0.25000000 0.13257800 0.94565800 1 Mn Mn6 1 0.75000000 0.86742200 0.05434200 1 Mn Mn7 1 0.25000000 0.63257800 0.55434200 1 Ge Ge8 1 0.25000000 0.27300400 0.62127000 1 Ge Ge9 1 0.75000000 0.22699600 0.12127000 1 Ge Ge10 1 0.25000000 0.77300400 0.87873000 1 Ge Ge11 1 0.75000000 0.72699600 0.37873000 1 " 11737,mp-11737,False,0.01720401000000038,-2.6748834581481478,2003,"# generated using pymatgen data_Li4SiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04538900 _cell_length_b 5.05195511 _cell_length_c 7.57033267 _cell_angle_alpha 82.76164763 _cell_angle_beta 70.99812882 _cell_angle_gamma 68.34252083 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li4SiO4 _chemical_formula_sum 'Li8 Si2 O8' _cell_volume 169.56277836 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.76228300 0.73586300 0.00619100 1 Li Li1 1 0.23771700 0.26413700 0.99380900 1 Li Li2 1 0.51005100 0.76349400 0.44371900 1 Li Li3 1 0.48994900 0.23650600 0.55628100 1 Li Li4 1 0.07729500 0.24914900 0.40854200 1 Li Li5 1 0.92270500 0.75085100 0.59145800 1 Li Li6 1 0.61129700 0.21357400 0.19249300 1 Li Li7 1 0.38870300 0.78642600 0.80750700 1 Si Si8 1 0.84145100 0.21846100 0.76302600 1 Si Si9 1 0.15854900 0.78153900 0.23697400 1 O O10 1 0.63681500 0.01356100 0.80614900 1 O O11 1 0.36318500 0.98643900 0.19385100 1 O O12 1 0.30009400 0.51849900 0.37400600 1 O O13 1 0.69990600 0.48150100 0.62599400 1 O O14 1 0.81942100 0.97009600 0.36870000 1 O O15 1 0.18057900 0.02990400 0.63130000 1 O O16 1 0.14980900 0.66421100 0.04823400 1 O O17 1 0.85019100 0.33578900 0.95176600 1 " 549487,mp-549487,False,0.0,-2.0402501790476184,2003,"# generated using pymatgen data_Sr2Cu(IO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.73303810 _cell_length_b 10.73303810 _cell_length_c 10.73303810 _cell_angle_alpha 158.19943021 _cell_angle_beta 158.19943021 _cell_angle_gamma 31.02257919 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu(IO)2 _chemical_formula_sum 'Sr2 Cu1 I2 O2' _cell_volume 170.41167041 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.41873200 0.41873200 0.00000000 1 Sr Sr1 1 0.58126800 0.58126800 0.00000000 1 Cu Cu2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.16654200 0.16654200 0.00000000 1 I I4 1 0.83345800 0.83345800 0.00000000 1 O O5 1 0.00000000 0.50000000 0.50000000 1 O O6 1 0.50000000 0.00000000 0.50000000 1 " 680760,mp-680760,False,0.009646504488624696,-1.1075557052272726,2003,"# generated using pymatgen data_In4Br7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81043366 _cell_length_b 7.81043366 _cell_length_c 31.98797909 _cell_angle_alpha 82.47310232 _cell_angle_beta 82.47310232 _cell_angle_gamma 59.16733213 _symmetry_Int_Tables_number 1 _chemical_formula_structural In4Br7 _chemical_formula_sum 'In16 Br28' _cell_volume 1656.45144720 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.17705400 0.68121500 0.97275600 1 In In1 1 0.45800700 0.95881900 0.12501200 1 In In2 1 0.04118100 0.54199300 0.37498800 1 In In3 1 0.68121500 0.17705400 0.47275600 1 In In4 1 0.36939000 0.91433700 0.31532900 1 In In5 1 0.19952600 0.80047400 0.75000000 1 In In6 1 0.54199300 0.04118100 0.87498800 1 In In7 1 0.82294600 0.31878500 0.02724400 1 In In8 1 0.63061000 0.08566300 0.68467100 1 In In9 1 0.50000000 0.00000000 0.00000000 1 In In10 1 0.91433700 0.36939000 0.81532900 1 In In11 1 0.95881900 0.45800700 0.62501200 1 In In12 1 0.31878500 0.82294600 0.52724400 1 In In13 1 0.00000000 0.50000000 0.50000000 1 In In14 1 0.80047400 0.19952600 0.25000000 1 In In15 1 0.08566300 0.63061000 0.18467100 1 Br Br16 1 0.32359100 0.99239000 0.23620500 1 Br Br17 1 0.49852700 0.87859500 0.66170700 1 Br Br18 1 0.99239000 0.32359100 0.73620500 1 Br Br19 1 0.72370700 0.69184000 0.95034900 1 Br Br20 1 0.03234200 0.01414300 0.84810400 1 Br Br21 1 0.12140500 0.50147300 0.83829300 1 Br Br22 1 0.54732500 0.59348500 0.83570600 1 Br Br23 1 0.00761000 0.67640900 0.26379500 1 Br Br24 1 0.13692100 0.18818900 0.45144700 1 Br Br25 1 0.63069100 0.22635100 0.95068800 1 Br Br26 1 0.22635100 0.63069100 0.45068800 1 Br Br27 1 0.59348500 0.54732500 0.33570600 1 Br Br28 1 0.50147300 0.12140500 0.33829300 1 Br Br29 1 0.98585700 0.96765800 0.65189600 1 Br Br30 1 0.01414300 0.03234200 0.34810400 1 Br Br31 1 0.81181100 0.86307900 0.04855300 1 Br Br32 1 0.87859500 0.49852700 0.16170700 1 Br Br33 1 0.77364900 0.36930900 0.54931200 1 Br Br34 1 0.86307900 0.81181100 0.54855300 1 Br Br35 1 0.45267500 0.40651500 0.16429400 1 Br Br36 1 0.69184000 0.72370700 0.45034900 1 Br Br37 1 0.96765800 0.98585700 0.15189600 1 Br Br38 1 0.36930900 0.77364900 0.04931200 1 Br Br39 1 0.30816000 0.27629300 0.54965100 1 Br Br40 1 0.40651500 0.45267500 0.66429400 1 Br Br41 1 0.27629300 0.30816000 0.04965100 1 Br Br42 1 0.67640900 0.00761000 0.76379500 1 Br Br43 1 0.18818900 0.13692100 0.95144700 1 " 1200743,mp-1200743,False,0.6313531134545487,-1.2484847822727274,2003,"# generated using pymatgen data_UCrO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.22011600 _cell_length_b 7.25494800 _cell_length_c 12.15443078 _cell_angle_alpha 90.00000000 _cell_angle_beta 95.28369124 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UCrO9 _chemical_formula_sum 'U4 Cr4 O36' _cell_volume 897.37813452 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.34793100 0.69525500 0.86434300 1 U U1 1 0.65206900 0.19525500 0.13565700 1 U U2 1 0.04598400 0.70806500 0.33093200 1 U U3 1 0.95401600 0.20806500 0.66906800 1 Cr Cr4 1 0.44134200 0.19016700 0.85297600 1 Cr Cr5 1 0.55865800 0.69016700 0.14702400 1 Cr Cr6 1 0.11946000 0.20980700 0.39847100 1 Cr Cr7 1 0.88054000 0.70980700 0.60152900 1 O O8 1 0.04891900 0.39846100 0.33466000 1 O O9 1 0.95108100 0.89846100 0.66534000 1 O O10 1 0.17859700 0.68977100 0.89553500 1 O O11 1 0.82140300 0.18977100 0.10446500 1 O O12 1 0.18842600 0.70613300 0.43011000 1 O O13 1 0.81157400 0.20613300 0.56989000 1 O O14 1 0.05289200 0.01816800 0.33566200 1 O O15 1 0.94710800 0.51816800 0.66433800 1 O O16 1 0.34375400 0.00433600 0.86781000 1 O O17 1 0.65624600 0.50433600 0.13219000 1 O O18 1 0.51258900 0.69926000 0.82248200 1 O O19 1 0.48741100 0.19926000 0.17751800 1 O O20 1 0.56293200 0.19351700 0.95658900 1 O O21 1 0.43706800 0.69351700 0.04341100 1 O O22 1 0.35151100 0.38694400 0.85506000 1 O O23 1 0.64848900 0.88694400 0.14494000 1 O O24 1 0.50331600 0.17641600 0.73728300 1 O O25 1 0.49668400 0.67641600 0.26271700 1 O O26 1 0.91759800 0.70978900 0.21974100 1 O O27 1 0.08240200 0.20978900 0.78025900 1 O O28 1 0.09222300 0.21122600 0.53385300 1 O O29 1 0.90777700 0.71122600 0.46614700 1 O O30 1 0.27356800 0.21348100 0.38741200 1 O O31 1 0.72643200 0.71348100 0.61258800 1 O O32 1 0.20027200 0.64160100 0.15410000 1 O O33 1 0.79972800 0.14160100 0.84590000 1 O O34 1 0.21733700 0.81083200 0.15513700 1 O O35 1 0.78266300 0.31083200 0.84486300 1 O O36 1 0.31088000 0.69771900 0.65201200 1 O O37 1 0.68912000 0.19771900 0.34798800 1 O O38 1 0.35552900 0.53958500 0.61334700 1 O O39 1 0.64447100 0.03958500 0.38665300 1 O O40 1 0.09568800 0.17790200 0.07896300 1 O O41 1 0.90431200 0.67790200 0.92103700 1 O O42 1 0.42546900 0.55139500 0.53419400 1 O O43 1 0.57453100 0.05139500 0.46580600 1 " 1200754,mp-1200754,False,0.004212717111689024,-0.530472496857143,2003,"# generated using pymatgen data_Nd4In21Pd10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.90520184 _cell_length_b 11.90520184 _cell_length_c 17.48899101 _cell_angle_alpha 56.89156468 _cell_angle_beta 56.89156468 _cell_angle_gamma 21.97591229 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd4In21Pd10 _chemical_formula_sum 'Nd4 In21 Pd10' _cell_volume 770.74153581 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.22972900 0.22972900 0.67384300 1 Nd Nd1 1 0.77027100 0.77027100 0.32615700 1 Nd Nd2 1 0.87822200 0.87822200 0.83306500 1 Nd Nd3 1 0.12177800 0.12177800 0.16693500 1 In In4 1 0.50000000 0.50000000 0.00000000 1 In In5 1 0.11514700 0.11514700 0.94931600 1 In In6 1 0.88485300 0.88485300 0.05068400 1 In In7 1 0.45785200 0.45785200 0.86775900 1 In In8 1 0.54214800 0.54214800 0.13224100 1 In In9 1 0.06396500 0.06396500 0.70286600 1 In In10 1 0.93603500 0.93603500 0.29713400 1 In In11 1 0.36855300 0.36855300 0.70004200 1 In In12 1 0.63144700 0.63144700 0.29995800 1 In In13 1 0.98913800 0.98913800 0.59389700 1 In In14 1 0.01086200 0.01086200 0.40610300 1 In In15 1 0.74897900 0.74897900 0.79456500 1 In In16 1 0.25102100 0.25102100 0.20543500 1 In In17 1 0.61583000 0.61583000 0.79572300 1 In In18 1 0.38417000 0.38417000 0.20427700 1 In In19 1 0.60145300 0.60145300 0.50371500 1 In In20 1 0.39854700 0.39854700 0.49628500 1 In In21 1 0.20189500 0.20189500 0.49555300 1 In In22 1 0.79810500 0.79810500 0.50444700 1 In In23 1 0.70108000 0.70108000 0.99946300 1 In In24 1 0.29892000 0.29892000 0.00053700 1 Pd Pd25 1 0.25014200 0.25014200 0.88537800 1 Pd Pd26 1 0.74985800 0.74985800 0.11462200 1 Pd Pd27 1 0.02521100 0.02521100 0.88792600 1 Pd Pd28 1 0.97478900 0.97478900 0.11207400 1 Pd Pd29 1 0.65367700 0.65367700 0.61414300 1 Pd Pd30 1 0.34632300 0.34632300 0.38585700 1 Pd Pd31 1 0.86198000 0.86198000 0.60725900 1 Pd Pd32 1 0.13802000 0.13802000 0.39274100 1 Pd Pd33 1 0.49418200 0.49418200 0.68737700 1 Pd Pd34 1 0.50581800 0.50581800 0.31262300 1 " 552567,mp-552567,False,0.0,-2.44925366,2003,"# generated using pymatgen data_Ba2NiMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.78727560 _cell_length_b 5.78726989 _cell_length_c 10.02386197 _cell_angle_alpha 90.00011494 _cell_angle_beta 73.22126906 _cell_angle_gamma 60.00016831 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2NiMoO6 _chemical_formula_sum 'Ba4 Ni2 Mo2 O12' _cell_volume 274.11812350 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.12500000 0.37500000 1 Ba Ba1 1 0.75000000 0.62500000 0.87500000 1 Ba Ba2 1 0.24999900 0.37499900 0.12500000 1 Ba Ba3 1 0.24999900 0.87499900 0.62500000 1 Ni Ni4 1 0.00000800 0.00000000 0.00000000 1 Ni Ni5 1 0.00000900 0.50000000 0.50000000 1 Mo Mo6 1 0.50000000 0.74999900 0.24999900 1 Mo Mo7 1 0.50000000 0.24999900 0.75000100 1 O O8 1 0.26050500 0.63025300 0.36974700 1 O O9 1 0.26050600 0.13025400 0.86974600 1 O O10 1 0.73949000 0.63025400 0.36974700 1 O O11 1 0.73948900 0.13025500 0.86974600 1 O O12 1 0.73949100 0.39076200 0.13025400 1 O O13 1 0.73949200 0.89076000 0.63025300 1 O O14 1 0.73949100 0.86974500 0.13025400 1 O O15 1 0.73949200 0.36974600 0.63025300 1 O O16 1 0.26050800 0.86974400 0.13025400 1 O O17 1 0.26050700 0.36974500 0.63025300 1 O O18 1 0.26050600 0.10924000 0.36974700 1 O O19 1 0.26050700 0.60923800 0.86974600 1 " 552547,mp-552547,False,0.0,-2.197415357333333,2003,"# generated using pymatgen data_SrBiIO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54489615 _cell_length_b 7.54489615 _cell_length_c 5.82327000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.55403897 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBiIO2 _chemical_formula_sum 'Sr2 Bi2 I2 O4' _cell_volume 240.24070628 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.90707800 0.09292200 0.75000000 1 Sr Sr1 1 0.09292200 0.90707800 0.25000000 1 Bi Bi2 1 0.57290700 0.42709300 0.75000000 1 Bi Bi3 1 0.42709300 0.57290700 0.25000000 1 I I4 1 0.24490200 0.75509800 0.75000000 1 I I5 1 0.75509800 0.24490200 0.25000000 1 O O6 1 0.26727300 0.26727300 0.00000000 1 O O7 1 0.26727300 0.26727300 0.50000000 1 O O8 1 0.73272700 0.73272700 0.50000000 1 O O9 1 0.73272700 0.73272700 0.00000000 1 " 18115,mp-18115,False,0.0,-0.7899911633999996,2003,"# generated using pymatgen data_K2Sn2Hg3S8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71082042 _cell_length_b 6.71082042 _cell_length_c 20.04598300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 96.70864281 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Sn2Hg3S8 _chemical_formula_sum 'K4 Sn4 Hg6 S16' _cell_volume 896.59181227 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.85958900 0.44710300 0.88228200 1 K K1 1 0.44710300 0.85958900 0.11771800 1 K K2 1 0.35958900 0.94710300 0.61771800 1 K K3 1 0.94710300 0.35958900 0.38228200 1 Sn Sn4 1 0.37538400 0.94871000 0.86396500 1 Sn Sn5 1 0.94871000 0.37538400 0.13603500 1 Sn Sn6 1 0.87538400 0.44871000 0.63603500 1 Sn Sn7 1 0.44871000 0.87538400 0.36396500 1 Hg Hg8 1 0.31272500 0.39187700 0.75298200 1 Hg Hg9 1 0.39187700 0.31272500 0.24701800 1 Hg Hg10 1 0.81272500 0.89187700 0.74701800 1 Hg Hg11 1 0.89187700 0.81272500 0.25298200 1 Hg Hg12 1 0.01556900 0.01556900 0.00000000 1 Hg Hg13 1 0.51556900 0.51556900 0.50000000 1 S S14 1 0.23055800 0.40162100 0.63297600 1 S S15 1 0.40162100 0.23055800 0.36702400 1 S S16 1 0.73055800 0.90162100 0.86702400 1 S S17 1 0.90162100 0.73055800 0.13297600 1 S S18 1 0.32667900 0.30227500 0.87186100 1 S S19 1 0.30227500 0.32667900 0.12813900 1 S S20 1 0.82667900 0.80227500 0.62813900 1 S S21 1 0.80227500 0.82667900 0.37186100 1 S S22 1 0.23975800 0.78463700 0.96705600 1 S S23 1 0.78463700 0.23975800 0.03294400 1 S S24 1 0.73975800 0.28463700 0.53294400 1 S S25 1 0.28463700 0.73975800 0.46705600 1 S S26 1 0.22098500 0.79586000 0.76712300 1 S S27 1 0.79586000 0.22098500 0.23287700 1 S S28 1 0.29586000 0.72098500 0.26712300 1 S S29 1 0.72098500 0.29586000 0.73287700 1 " 560793,mp-560793,False,0.0,-2.5488296211111106,2003,"# generated using pymatgen data_Li2U(MoO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.50857403 _cell_length_b 5.93508642 _cell_length_c 8.38578743 _cell_angle_alpha 108.21181744 _cell_angle_beta 100.09514314 _cell_angle_gamma 104.70585256 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2U(MoO5)2 _chemical_formula_sum 'Li2 U1 Mo2 O10' _cell_volume 242.03301391 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.47766100 0.21554300 0.42451600 1 Li Li1 1 0.52233900 0.78445700 0.57548400 1 U U2 1 0.00000000 0.00000000 0.00000000 1 Mo Mo3 1 0.91731100 0.64900900 0.29991100 1 Mo Mo4 1 0.08268900 0.35099100 0.70008900 1 O O5 1 0.77976100 0.13916300 0.55042300 1 O O6 1 0.79817700 0.79241600 0.15250300 1 O O7 1 0.69219400 0.93452200 0.83976100 1 O O8 1 0.96808400 0.36500700 0.17110500 1 O O9 1 0.30777000 0.42814100 0.58220300 1 O O10 1 0.03191600 0.63499300 0.82889500 1 O O11 1 0.20182300 0.20758400 0.84749700 1 O O12 1 0.69223000 0.57185900 0.41779700 1 O O13 1 0.22023900 0.86083700 0.44957700 1 O O14 1 0.30780600 0.06547800 0.16023900 1 " 19027,mp-19027,False,0.021071969444443006,-1.285647991209291,2003,"# generated using pymatgen data_Na5CoSO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.51968221 _cell_length_b 6.51967938 _cell_length_c 8.13028300 _cell_angle_alpha 90.00001875 _cell_angle_beta 90.00001875 _cell_angle_gamma 90.00006214 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5CoSO2 _chemical_formula_sum 'Na10 Co2 S2 O4' _cell_volume 345.58774131 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000000 1 Na Na1 1 0.50000000 0.50000000 0.50000000 1 Na Na2 1 0.25000300 0.25000300 0.25398700 1 Na Na3 1 0.74999600 0.74999600 0.25398700 1 Na Na4 1 0.25000300 0.74999600 0.25399900 1 Na Na5 1 0.74999600 0.25000300 0.25399900 1 Na Na6 1 0.25000400 0.25000400 0.74599800 1 Na Na7 1 0.74999700 0.74999700 0.74599800 1 Na Na8 1 0.25000400 0.74999700 0.74601600 1 Na Na9 1 0.74999700 0.25000400 0.74601600 1 Co Co10 1 0.50000000 0.50000000 0.00000000 1 Co Co11 1 0.00000000 0.00000000 0.00000000 1 S S12 1 0.50000000 0.00000000 0.50000000 1 S S13 1 0.00000000 0.50000000 0.50000000 1 O O14 1 0.00000000 0.00000000 0.78192900 1 O O15 1 0.50000000 0.50000000 0.78194100 1 O O16 1 0.00000000 0.00000000 0.21807100 1 O O17 1 0.50000000 0.50000000 0.21805900 1 " 18111,mp-18111,False,0.0,-2.8591860360937495,2003,"# generated using pymatgen data_Ba2LaC3O9F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.17955700 _cell_length_b 6.72668300 _cell_length_c 13.33545654 _cell_angle_alpha 77.49898810 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LaC3O9F _chemical_formula_sum 'Ba4 La2 C6 O18 F2' _cell_volume 453.60859983 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.27261600 0.41683500 1 Ba Ba1 1 0.75000000 0.78493700 0.92499600 1 Ba Ba2 1 0.75000000 0.72738400 0.58316500 1 Ba Ba3 1 0.25000000 0.21506300 0.07500400 1 La La4 1 0.25000000 0.22658100 0.76163400 1 La La5 1 0.75000000 0.77341900 0.23836600 1 C C6 1 0.25000000 0.74582500 0.42661900 1 C C7 1 0.25000000 0.66843400 0.12802600 1 C C8 1 0.75000000 0.33156600 0.87197400 1 C C9 1 0.75000000 0.25417500 0.57338100 1 C C10 1 0.25000000 0.78463400 0.72742800 1 C C11 1 0.75000000 0.21536600 0.27257200 1 O O12 1 0.53440800 0.12250400 0.26204100 1 O O13 1 0.03440800 0.87749600 0.73795900 1 O O14 1 0.96559200 0.12250400 0.26204100 1 O O15 1 0.46559200 0.87749600 0.73795900 1 O O16 1 0.03135600 0.59883500 0.10379400 1 O O17 1 0.46864400 0.59883500 0.10379400 1 O O18 1 0.53135600 0.40116500 0.89620600 1 O O19 1 0.96864400 0.40116500 0.89620600 1 O O20 1 0.75000000 0.19179600 0.81711900 1 O O21 1 0.25000000 0.80820400 0.18288100 1 O O22 1 0.75000000 0.39039300 0.29766000 1 O O23 1 0.25000000 0.60960700 0.70234000 1 O O24 1 0.75000000 0.13518300 0.50959800 1 O O25 1 0.25000000 0.86481700 0.49040200 1 O O26 1 0.96755700 0.32092300 0.60287900 1 O O27 1 0.46755700 0.67907700 0.39712100 1 O O28 1 0.03244300 0.67907700 0.39712100 1 O O29 1 0.53244300 0.32092300 0.60287900 1 F F30 1 0.25000000 0.98644700 0.92646800 1 F F31 1 0.75000000 0.01355300 0.07353200 1 " 560796,mp-560796,False,0.0028658971428559,-1.4332174309133823,2003,"# generated using pymatgen data_La4Mn(Cu3S5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61211600 _cell_length_b 7.30594958 _cell_length_c 8.81451371 _cell_angle_alpha 96.56303278 _cell_angle_beta 105.67611026 _cell_angle_gamma 89.87794165 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Mn(Cu3S5)2 _chemical_formula_sum 'La4 Mn1 Cu6 S10' _cell_volume 407.10072173 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.72250900 0.92604800 0.82595700 1 La La1 1 0.06019800 0.41033400 0.75310500 1 La La2 1 0.93980200 0.58966600 0.24689500 1 La La3 1 0.27749100 0.07395200 0.17404300 1 Mn Mn4 1 0.50000000 0.50000000 0.50000000 1 Cu Cu5 1 0.56049900 0.33926700 0.94679000 1 Cu Cu6 1 0.78033700 0.20145600 0.34226600 1 Cu Cu7 1 0.21966300 0.79854400 0.65773400 1 Cu Cu8 1 0.43950100 0.66073300 0.05321000 1 Cu Cu9 1 0.66471300 0.90056700 0.42607400 1 Cu Cu10 1 0.33528700 0.09943300 0.57392600 1 S S11 1 0.13101200 0.29861100 0.42617900 1 S S12 1 0.52932700 0.41385800 0.21807800 1 S S13 1 0.86898800 0.70138900 0.57382100 1 S S14 1 0.91293300 0.26956100 0.00082400 1 S S15 1 0.31938700 0.09272900 0.83316800 1 S S16 1 0.68408000 0.19212200 0.58160000 1 S S17 1 0.31592000 0.80787800 0.41840000 1 S S18 1 0.08706700 0.73043900 0.99917600 1 S S19 1 0.47067300 0.58614200 0.78192200 1 S S20 1 0.68061300 0.90727100 0.16683200 1 " 542205,mp-542205,False,0.045636545416657626,-2.5518186424074085,2003,"# generated using pymatgen data_BaYFe2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97091600 _cell_length_b 7.70350200 _cell_length_c 7.94883300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYFe2O5 _chemical_formula_sum 'Ba2 Y2 Fe4 O10' _cell_volume 243.15447833 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Ba Ba1 1 0.00000000 0.00000000 0.00000000 1 Y Y2 1 0.00000000 0.50000000 0.50000000 1 Y Y3 1 0.00000000 0.50000000 0.00000000 1 Fe Fe4 1 0.50000000 0.27926200 0.75000000 1 Fe Fe5 1 0.50000000 0.25968800 0.25000000 1 Fe Fe6 1 0.50000000 0.74031200 0.75000000 1 Fe Fe7 1 0.50000000 0.72073800 0.25000000 1 O O8 1 0.50000000 0.31493400 0.00592100 1 O O9 1 0.00000000 0.68936500 0.75000000 1 O O10 1 0.50000000 0.31493400 0.49407900 1 O O11 1 0.50000000 0.68506600 0.99407900 1 O O12 1 0.50000000 0.01087100 0.25000000 1 O O13 1 0.00000000 0.32202000 0.75000000 1 O O14 1 0.50000000 0.68506600 0.50592100 1 O O15 1 0.00000000 0.31063500 0.25000000 1 O O16 1 0.00000000 0.67798000 0.25000000 1 O O17 1 0.50000000 0.98912900 0.75000000 1 " 20992,mp-20992,False,0.0,-0.32351530699999953,2003,"# generated using pymatgen data_Ce3InC _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.99604100 _cell_length_b 4.99604100 _cell_length_c 4.99604100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3InC _chemical_formula_sum 'Ce3 In1 C1' _cell_volume 124.70331004 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.50000000 0.00000000 1 Ce Ce1 1 0.00000000 0.50000000 0.50000000 1 Ce Ce2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.50000000 0.50000000 0.50000000 1 " 20990,mp-20990,False,0.0,-0.8987026379999996,2003,"# generated using pymatgen data_Pr3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08759200 _cell_length_b 5.08759200 _cell_length_c 5.08759200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3InN _chemical_formula_sum 'Pr3 In1 N1' _cell_volume 131.68515741 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.50000000 0.50000000 0.00000000 1 Pr Pr1 1 0.00000000 0.50000000 0.50000000 1 Pr Pr2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 552729,mp-552729,False,0.005367975999999608,-1.3654491765999999,2003,"# generated using pymatgen data_KIO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.53224863 _cell_length_b 4.53224863 _cell_length_c 4.53224769 _cell_angle_alpha 88.69366276 _cell_angle_beta 88.69366276 _cell_angle_gamma 88.69366493 _symmetry_Int_Tables_number 1 _chemical_formula_structural KIO3 _chemical_formula_sum 'K1 I1 O3' _cell_volume 93.02665310 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00700200 0.00700200 0.00700200 1 I I1 1 0.50506300 0.50506300 0.50506300 1 O O2 1 0.54579200 0.54579200 0.10125000 1 O O3 1 0.54579200 0.10125000 0.54579200 1 O O4 1 0.10125000 0.54579200 0.54579200 1 " 559030,mp-559030,False,0.053934357490600604,-1.8645604905119046,2003,"# generated using pymatgen data_KB(CO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00813932 _cell_length_b 7.00813932 _cell_length_c 8.42215600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.08855468 _symmetry_Int_Tables_number 1 _chemical_formula_structural KB(CO2)4 _chemical_formula_sum 'K2 B2 C8 O16' _cell_volume 399.38532286 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.92847000 0.07153000 0.75000000 1 K K1 1 0.07153000 0.92847000 0.25000000 1 B B2 1 0.57176200 0.42823800 0.25000000 1 B B3 1 0.42823800 0.57176200 0.75000000 1 C C4 1 0.76652500 0.23347500 0.15834600 1 C C5 1 0.71402400 0.46695400 0.75000000 1 C C6 1 0.28597600 0.53304600 0.25000000 1 C C7 1 0.53304600 0.28597600 0.75000000 1 C C8 1 0.23347500 0.76652500 0.65834600 1 C C9 1 0.46695400 0.71402400 0.25000000 1 C C10 1 0.76652500 0.23347500 0.34165400 1 C C11 1 0.23347500 0.76652500 0.84165400 1 O O12 1 0.65241700 0.34758300 0.10978500 1 O O13 1 0.85514900 0.14485100 0.07330000 1 O O14 1 0.14485100 0.85514900 0.92670000 1 O O15 1 0.34758300 0.65241700 0.89021500 1 O O16 1 0.88589200 0.46045500 0.75000000 1 O O17 1 0.62969500 0.64840600 0.25000000 1 O O18 1 0.34758300 0.65241700 0.60978500 1 O O19 1 0.46045500 0.88589200 0.25000000 1 O O20 1 0.14485100 0.85514900 0.57330000 1 O O21 1 0.37030500 0.35159400 0.75000000 1 O O22 1 0.11410800 0.53954500 0.25000000 1 O O23 1 0.53954500 0.11410800 0.75000000 1 O O24 1 0.64840600 0.62969500 0.75000000 1 O O25 1 0.35159400 0.37030500 0.25000000 1 O O26 1 0.85514900 0.14485100 0.42670000 1 O O27 1 0.65241700 0.34758300 0.39021500 1 " 5036,mp-5036,False,0.0,-1.3462721761805554,2003,"# generated using pymatgen data_ErPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.17213816 _cell_length_b 12.17213816 _cell_length_c 12.17213816 _cell_angle_alpha 127.60425184 _cell_angle_beta 127.60425184 _cell_angle_gamma 77.26700713 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErPS4 _chemical_formula_sum 'Er8 P8 S32' _cell_volume 1098.26097424 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.00000000 0.00000000 0.00000000 1 Er Er1 1 0.75000000 0.25000000 0.50000000 1 Er Er2 1 0.25000000 0.75000000 0.50000000 1 Er Er3 1 0.50000000 0.50000000 0.00000000 1 Er Er4 1 0.75000000 0.75000000 0.00000000 1 Er Er5 1 0.50000000 0.00000000 0.50000000 1 Er Er6 1 0.00000000 0.50000000 0.50000000 1 Er Er7 1 0.25000000 0.25000000 0.00000000 1 P P8 1 0.12500000 0.41303800 0.78803800 1 P P9 1 0.12500000 0.91303800 0.28803800 1 P P10 1 0.66303800 0.87500000 0.28803800 1 P P11 1 0.58696200 0.37500000 0.71196200 1 P P12 1 0.62500000 0.83696200 0.71196200 1 P P13 1 0.62500000 0.33696200 0.21196200 1 P P14 1 0.08696200 0.37500000 0.21196200 1 P P15 1 0.16303800 0.87500000 0.78803800 1 S S16 1 0.48595200 0.20807200 0.45044600 1 S S17 1 0.75762700 0.03550700 0.54955400 1 S S18 1 0.78550700 0.73595200 0.77788000 1 S S19 1 0.95807200 0.00762700 0.22212000 1 S S20 1 0.49237300 0.54192800 0.77788000 1 S S21 1 0.76404800 0.71449300 0.22212000 1 S S22 1 0.29192800 0.01404800 0.54955400 1 S S23 1 0.46449300 0.74237300 0.45044500 1 S S24 1 0.27977400 0.46980200 0.31852300 1 S S25 1 0.21980200 0.40127900 0.69002800 1 S S26 1 0.71125100 0.52977400 0.30997200 1 S S27 1 0.97022600 0.78874900 0.69002800 1 S S28 1 0.09872100 0.28019800 0.30997200 1 S S29 1 0.53874900 0.34872100 0.31852300 1 S S30 1 0.03019800 0.22022600 0.68147700 1 S S31 1 0.15127900 0.96125100 0.68147700 1 S S32 1 0.47022600 0.78019800 0.18147700 1 S S33 1 0.53019800 0.84872100 0.80997200 1 S S34 1 0.03874900 0.72022600 0.19002800 1 S S35 1 0.77977400 0.46125100 0.80997200 1 S S36 1 0.65127900 0.96980200 0.19002800 1 S S37 1 0.21125100 0.90127900 0.18147700 1 S S38 1 0.71980200 0.02977400 0.81852300 1 S S39 1 0.59872100 0.28874900 0.81852300 1 S S40 1 0.99237300 0.21449300 0.95044600 1 S S41 1 0.96449300 0.51404800 0.72212000 1 S S42 1 0.79192800 0.24237300 0.27788000 1 S S43 1 0.25762700 0.70807200 0.72212000 1 S S44 1 0.98595200 0.53550700 0.27788000 1 S S45 1 0.45807200 0.23595200 0.95044600 1 S S46 1 0.28550700 0.50762700 0.04955400 1 S S47 1 0.26404800 0.04192800 0.04955400 1 " 542208,mp-542208,False,0.0,-2.334663356436782,2003,"# generated using pymatgen data_Ba3NaOs2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98391130 _cell_length_b 5.98391130 _cell_length_c 14.48351900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999228 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3NaOs2O9 _chemical_formula_sum 'Ba6 Na2 Os4 O18' _cell_volume 449.13309082 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.08836000 1 Ba Ba1 1 0.33333300 0.66666700 0.58836000 1 Ba Ba2 1 0.33333300 0.66666700 0.91164000 1 Ba Ba3 1 0.66666700 0.33333300 0.41164000 1 Ba Ba4 1 0.00000000 0.00000000 0.25000000 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Na Na6 1 0.00000000 0.00000000 0.00000000 1 Na Na7 1 0.00000000 0.00000000 0.50000000 1 Os Os8 1 0.33333300 0.66666700 0.16228400 1 Os Os9 1 0.66666700 0.33333300 0.66228400 1 Os Os10 1 0.66666700 0.33333300 0.83771600 1 Os Os11 1 0.33333300 0.66666700 0.33771600 1 O O12 1 0.18019200 0.36038400 0.09114600 1 O O13 1 0.81980800 0.18019200 0.59114600 1 O O14 1 0.36038400 0.18019200 0.59114600 1 O O15 1 0.63961600 0.81980800 0.09114600 1 O O16 1 0.18019200 0.81980800 0.09114600 1 O O17 1 0.81980800 0.63961600 0.90885400 1 O O18 1 0.81980800 0.18019200 0.90885400 1 O O19 1 0.81980800 0.63961600 0.59114600 1 O O20 1 0.36038400 0.18019200 0.90885400 1 O O21 1 0.63961600 0.81980800 0.40885400 1 O O22 1 0.18019200 0.36038400 0.40885400 1 O O23 1 0.18019200 0.81980800 0.40885400 1 O O24 1 0.01719800 0.50859900 0.25000000 1 O O25 1 0.50859900 0.01719800 0.75000000 1 O O26 1 0.50859900 0.49140100 0.75000000 1 O O27 1 0.49140100 0.50859900 0.25000000 1 O O28 1 0.49140100 0.98280200 0.25000000 1 O O29 1 0.98280200 0.49140100 0.75000000 1 " 20972,mp-20972,False,0.002608540000001547,-0.2017484521428575,2003,"# generated using pymatgen data_YbIn5Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.59085300 _cell_length_b 4.59085300 _cell_length_c 7.60748700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn5Co _chemical_formula_sum 'Yb1 In5 Co1' _cell_volume 160.33487313 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.00000000 0.50000000 0.30842700 1 In In2 1 0.00000000 0.50000000 0.69157300 1 In In3 1 0.50000000 0.00000000 0.69157300 1 In In4 1 0.50000000 0.00000000 0.30842700 1 In In5 1 0.50000000 0.50000000 0.00000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 " 558924,mp-558924,False,0.0,-3.0145225995572105,2003,"# generated using pymatgen data_Na5Ga3F14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34739600 _cell_length_b 7.39939000 _cell_length_c 12.80387788 _cell_angle_alpha 55.48608913 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Ga3F14 _chemical_formula_sum 'Na10 Ga6 F28' _cell_volume 573.57751312 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.23511800 0.51794500 0.75858300 1 Na Na1 1 0.20102500 0.01121300 0.25129700 1 Na Na2 1 0.50000000 0.50000000 0.00000000 1 Na Na3 1 0.76488200 0.48205500 0.24141700 1 Na Na4 1 0.73511800 0.48205500 0.74141700 1 Na Na5 1 0.70102500 0.98878700 0.24870300 1 Na Na6 1 0.26488200 0.51794500 0.25858300 1 Na Na7 1 0.79897500 0.98878700 0.74870300 1 Na Na8 1 0.29897500 0.01121300 0.75129700 1 Na Na9 1 0.00000000 0.50000000 0.50000000 1 Ga Ga10 1 0.50000000 0.50000000 0.50000000 1 Ga Ga11 1 0.50000000 0.00000000 0.50000000 1 Ga Ga12 1 0.00000000 0.50000000 0.00000000 1 Ga Ga13 1 0.00000000 0.00000000 0.00000000 1 Ga Ga14 1 0.50000000 0.00000000 0.00000000 1 Ga Ga15 1 0.00000000 0.00000000 0.50000000 1 F F16 1 0.74689400 0.03001100 0.54001900 1 F F17 1 0.16346000 0.39557300 0.13830700 1 F F18 1 0.43990800 0.04404200 0.12872600 1 F F19 1 0.56009200 0.95595800 0.87127400 1 F F20 1 0.92216100 0.75195700 0.00075600 1 F F21 1 0.33654000 0.39557300 0.63830700 1 F F22 1 0.75310600 0.03001100 0.04001900 1 F F23 1 0.29773600 0.64797700 0.38915700 1 F F24 1 0.00912100 0.31251600 0.38272700 1 F F25 1 0.54370800 0.18611100 0.32432900 1 F F26 1 0.24689400 0.96998900 0.95998100 1 F F27 1 0.25310600 0.96998900 0.45998100 1 F F28 1 0.04370800 0.81388900 0.17567100 1 F F29 1 0.93990800 0.95595800 0.37127400 1 F F30 1 0.50912100 0.68748400 0.11727300 1 F F31 1 0.49087900 0.31251600 0.88272700 1 F F32 1 0.57783900 0.75195700 0.50075600 1 F F33 1 0.83654000 0.60442700 0.86169300 1 F F34 1 0.07783900 0.24804300 0.99924400 1 F F35 1 0.42216100 0.24804300 0.49924400 1 F F36 1 0.79773600 0.35202300 0.11084300 1 F F37 1 0.70226400 0.35202300 0.61084300 1 F F38 1 0.45629200 0.81388900 0.67567100 1 F F39 1 0.66346000 0.60442700 0.36169300 1 F F40 1 0.06009200 0.04404200 0.62872600 1 F F41 1 0.99087900 0.68748400 0.61727300 1 F F42 1 0.20226400 0.64797700 0.88915700 1 F F43 1 0.95629200 0.18611100 0.82432900 1 " 18065,mp-18065,False,0.0,-4.10301834775,2003,"# generated using pymatgen data_BaCaAlF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46624700 _cell_length_b 5.43845100 _cell_length_c 19.61875867 _cell_angle_alpha 76.33184150 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCaAlF7 _chemical_formula_sum 'Ba4 Ca4 Al4 F28' _cell_volume 566.70823610 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75741700 0.31573600 0.93237900 1 Ba Ba1 1 0.75741700 0.68426400 0.56762100 1 Ba Ba2 1 0.24258300 0.68426400 0.06762100 1 Ba Ba3 1 0.24258300 0.31573600 0.43237900 1 Ca Ca4 1 0.32208400 0.50000000 0.75000000 1 Ca Ca5 1 0.79220300 0.00000000 0.75000000 1 Ca Ca6 1 0.67791600 0.50000000 0.25000000 1 Ca Ca7 1 0.20779700 0.00000000 0.25000000 1 Al Al8 1 0.22475500 0.17975800 0.61951600 1 Al Al9 1 0.22475500 0.82024200 0.88048400 1 Al Al10 1 0.77524500 0.17975800 0.11951600 1 Al Al11 1 0.77524500 0.82024200 0.38048400 1 F F12 1 0.04416200 0.84327600 0.43456200 1 F F13 1 0.04416200 0.15672400 0.06543800 1 F F14 1 0.95583800 0.15672400 0.56543800 1 F F15 1 0.95583800 0.84327600 0.93456200 1 F F16 1 0.02920300 0.34040800 0.67500500 1 F F17 1 0.02920300 0.65959200 0.82499500 1 F F18 1 0.97079700 0.65959200 0.32499500 1 F F19 1 0.97079700 0.34040800 0.17500500 1 F F20 1 0.28225100 0.49160900 0.56049400 1 F F21 1 0.28225100 0.50839100 0.93950600 1 F F22 1 0.71774900 0.50839100 0.43950600 1 F F23 1 0.71774900 0.49160900 0.06049400 1 F F24 1 0.59322300 0.03426500 0.06457500 1 F F25 1 0.59322300 0.96573500 0.43542500 1 F F26 1 0.40677700 0.96573500 0.93542500 1 F F27 1 0.40677700 0.03426500 0.56457500 1 F F28 1 0.86189800 0.88370800 0.18110900 1 F F29 1 0.86189800 0.11629200 0.31889100 1 F F30 1 0.13810200 0.11629200 0.81889100 1 F F31 1 0.13810200 0.88370800 0.68110900 1 F F32 1 0.48105300 0.76278000 0.82583800 1 F F33 1 0.48105300 0.23722000 0.67416200 1 F F34 1 0.51894700 0.23722000 0.17416200 1 F F35 1 0.51894700 0.76278000 0.32583800 1 F F36 1 0.36264900 0.72390200 0.19273900 1 F F37 1 0.36264900 0.27609800 0.30726100 1 F F38 1 0.63735100 0.27609800 0.80726100 1 F F39 1 0.63735100 0.72390200 0.69273900 1 " 10973,mp-10973,False,0.0,-1.0416112029218751,2003,"# generated using pymatgen data_K2Ga3CuSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91728226 _cell_length_b 7.91728226 _cell_length_c 21.14358850 _cell_angle_alpha 84.63045581 _cell_angle_beta 84.63045581 _cell_angle_gamma 90.13652665 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ga3CuSe6 _chemical_formula_sum 'K8 Ga12 Cu4 Se24' _cell_volume 1313.66200513 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.77732900 0.39310500 0.41980700 1 K K1 1 0.23615700 0.10393800 0.58044500 1 K K2 1 0.10393800 0.23615700 0.08044500 1 K K3 1 0.76384300 0.89606200 0.41955500 1 K K4 1 0.39310500 0.77732900 0.91980700 1 K K5 1 0.22267100 0.60689500 0.58019300 1 K K6 1 0.89606200 0.76384300 0.91955500 1 K K7 1 0.60689500 0.22267100 0.08019300 1 Ga Ga8 1 0.15456800 0.28098300 0.87929100 1 Ga Ga9 1 0.84543200 0.71901700 0.12070900 1 Ga Ga10 1 0.71901700 0.84543200 0.62070900 1 Ga Ga11 1 0.34610400 0.71988600 0.11969000 1 Ga Ga12 1 0.28011400 0.65389600 0.38031000 1 Ga Ga13 1 0.65389600 0.28011400 0.88031000 1 Ga Ga14 1 0.71988600 0.34610400 0.61969000 1 Ga Ga15 1 0.55795500 0.44204500 0.25000000 1 Ga Ga16 1 0.44204500 0.55795500 0.75000000 1 Ga Ga17 1 0.06831700 0.93168300 0.25000000 1 Ga Ga18 1 0.28098300 0.15456800 0.37929100 1 Ga Ga19 1 0.93168300 0.06831700 0.75000000 1 Cu Cu20 1 0.06450800 0.43783000 0.24978100 1 Cu Cu21 1 0.56217000 0.93549200 0.25021900 1 Cu Cu22 1 0.93549200 0.56217000 0.75021900 1 Cu Cu23 1 0.43783000 0.06450800 0.74978100 1 Se Se24 1 0.33235500 0.96618600 0.18065000 1 Se Se25 1 0.70972600 0.11239900 0.55073500 1 Se Se26 1 0.11239900 0.70972600 0.05073500 1 Se Se27 1 0.29027400 0.88760100 0.44926500 1 Se Se28 1 0.44233900 0.32937400 0.68032800 1 Se Se29 1 0.67062600 0.55766100 0.81967200 1 Se Se30 1 0.55766100 0.67062600 0.31967200 1 Se Se31 1 0.32937400 0.44233900 0.18032800 1 Se Se32 1 0.38583100 0.23598300 0.94954900 1 Se Se33 1 0.76401700 0.61416900 0.55045100 1 Se Se34 1 0.61416900 0.76401700 0.05045100 1 Se Se35 1 0.23598300 0.38583100 0.44954900 1 Se Se36 1 0.16796700 0.03546500 0.81760400 1 Se Se37 1 0.96453500 0.83203300 0.68239600 1 Se Se38 1 0.83203300 0.96453500 0.18239600 1 Se Se39 1 0.03546500 0.16796700 0.31760400 1 Se Se40 1 0.03381400 0.66764500 0.31935000 1 Se Se41 1 0.66764500 0.03381400 0.81935000 1 Se Se42 1 0.96618600 0.33235500 0.68065000 1 Se Se43 1 0.55732900 0.17210800 0.31763100 1 Se Se44 1 0.82789200 0.44267100 0.18236900 1 Se Se45 1 0.44267100 0.82789200 0.68236900 1 Se Se46 1 0.17210800 0.55732900 0.81763100 1 Se Se47 1 0.88760100 0.29027400 0.94926500 1 " 10988,mp-10988,False,0.19631366937499983,-1.4951859078098062,2003,"# generated using pymatgen data_NaYbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41565837 _cell_length_b 7.41565837 _cell_length_c 7.41565906 _cell_angle_alpha 32.78421325 _cell_angle_beta 32.78421325 _cell_angle_gamma 32.78421788 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaYbSe2 _chemical_formula_sum 'Na1 Yb1 Se2' _cell_volume 106.36658263 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Yb Yb1 1 0.50000000 0.50000000 0.50000000 1 Se Se2 1 0.75557000 0.75557000 0.75557000 1 Se Se3 1 0.24443000 0.24443000 0.24443000 1 " 10989,mp-10989,False,0.21212379625000022,-1.5379809944218747,2003,"# generated using pymatgen data_KYbSe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.09876003 _cell_length_b 8.09876003 _cell_length_c 8.09876004 _cell_angle_alpha 30.63489005 _cell_angle_beta 30.63489005 _cell_angle_gamma 30.63489195 _symmetry_Int_Tables_number 1 _chemical_formula_structural KYbSe2 _chemical_formula_sum 'K1 Yb1 Se2' _cell_volume 122.29120131 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Yb Yb1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.73567500 0.73567500 0.73567500 1 Se Se3 1 0.26432500 0.26432500 0.26432500 1 " 10990,mp-10990,False,0.8833804255555542,-0.8216808694444455,2003,"# generated using pymatgen data_Al4CN3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.39663147 _cell_length_b 5.39663147 _cell_length_c 9.06709800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 112.03265358 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al4CN3O _chemical_formula_sum 'Al8 C2 N6 O2' _cell_volume 244.78207424 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.89537800 0.54878000 0.39113100 1 Al Al1 1 0.45122000 0.10462200 0.39113100 1 Al Al2 1 0.10462200 0.45122000 0.89113100 1 Al Al3 1 0.54878000 0.89537800 0.89113100 1 Al Al4 1 0.04887900 0.95112100 0.67689600 1 Al Al5 1 0.95112100 0.04887900 0.17689600 1 Al Al6 1 0.40343600 0.59656400 0.59241000 1 Al Al7 1 0.59656400 0.40343600 0.09241000 1 C C8 1 0.19638700 0.80361300 0.50491600 1 C C9 1 0.80361300 0.19638700 0.00491600 1 N N10 1 0.67881400 0.83083800 0.70764900 1 N N11 1 0.32118600 0.16916200 0.20764900 1 N N12 1 0.18199000 0.81801000 0.83690900 1 N N13 1 0.83083800 0.67881400 0.20764900 1 N N14 1 0.81801000 0.18199000 0.33690900 1 N N15 1 0.16916200 0.32118600 0.70764900 1 O O16 1 0.43573700 0.56426300 0.97683000 1 O O17 1 0.56426200 0.43573800 0.47683000 1 " 18040,mp-18040,False,0.0,-3.9756647204999997,2003,"# generated using pymatgen data_KPrF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.81299000 _cell_length_b 6.32760700 _cell_length_c 15.85253800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPrF4 _chemical_formula_sum 'K4 Pr4 F16' _cell_volume 382.47580469 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.22129800 0.29733800 1 K K1 1 0.75000000 0.77870200 0.70266200 1 K K2 1 0.25000000 0.72129800 0.20266200 1 K K3 1 0.75000000 0.27870200 0.79733800 1 Pr Pr4 1 0.75000000 0.24838600 0.06106500 1 Pr Pr5 1 0.25000000 0.75161400 0.93893500 1 Pr Pr6 1 0.75000000 0.74838600 0.43893500 1 Pr Pr7 1 0.25000000 0.25161400 0.56106500 1 F F8 1 0.25000000 0.08949200 0.69337300 1 F F9 1 0.75000000 0.91050800 0.30662700 1 F F10 1 0.25000000 0.58949200 0.80662700 1 F F11 1 0.75000000 0.41050800 0.19337300 1 F F12 1 0.75000000 0.39654100 0.63465900 1 F F13 1 0.25000000 0.60345900 0.36534100 1 F F14 1 0.75000000 0.89654100 0.86534100 1 F F15 1 0.25000000 0.10345900 0.13465900 1 F F16 1 0.75000000 0.36511200 0.46429900 1 F F17 1 0.25000000 0.63488800 0.53570100 1 F F18 1 0.75000000 0.86511200 0.03570100 1 F F19 1 0.25000000 0.13488800 0.96429900 1 F F20 1 0.25000000 0.50554500 0.05833900 1 F F21 1 0.75000000 0.49445500 0.94166100 1 F F22 1 0.25000000 0.00554500 0.44166100 1 F F23 1 0.75000000 0.99445500 0.55833900 1 " 22291,mp-22291,False,0.0,-1.4752861316603803,2003,"# generated using pymatgen data_CsGdHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.45657507 _cell_length_b 8.45657507 _cell_length_c 11.25251400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.23786868 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGdHgSe3 _chemical_formula_sum 'Cs2 Gd2 Hg2 Se6' _cell_volume 399.45754586 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74381800 0.25618200 0.25000000 1 Cs Cs1 1 0.25618200 0.74381800 0.75000000 1 Gd Gd2 1 0.00000000 0.00000000 0.50000000 1 Gd Gd3 1 0.00000000 0.00000000 0.00000000 1 Hg Hg4 1 0.54551200 0.45448800 0.75000000 1 Hg Hg5 1 0.45448800 0.54551200 0.25000000 1 Se Se6 1 0.06026600 0.93973400 0.25000000 1 Se Se7 1 0.93973400 0.06026600 0.75000000 1 Se Se8 1 0.61929200 0.38070800 0.54228900 1 Se Se9 1 0.61929200 0.38070800 0.95771100 1 Se Se10 1 0.38070800 0.61929200 0.04228900 1 Se Se11 1 0.38070800 0.61929200 0.45771100 1 " 18038,mp-18038,False,0.0,-2.1672122659166675,2003,"# generated using pymatgen data_KBaFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.57172478 _cell_length_b 6.57172478 _cell_length_c 12.97330800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 126.29593241 _symmetry_Int_Tables_number 1 _chemical_formula_structural KBaFeO3 _chemical_formula_sum 'K4 Ba4 Fe4 O12' _cell_volume 451.57356023 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.45359600 0.54640400 0.64058900 1 K K1 1 0.54640400 0.45359600 0.35941100 1 K K2 1 0.04640400 0.95359600 0.14058900 1 K K3 1 0.95359600 0.04640400 0.85941100 1 Ba Ba4 1 0.64337300 0.35662700 0.91837100 1 Ba Ba5 1 0.85662700 0.14337300 0.41837100 1 Ba Ba6 1 0.14337300 0.85662700 0.58162900 1 Ba Ba7 1 0.35662700 0.64337300 0.08162900 1 Fe Fe8 1 0.23048100 0.76951900 0.33649400 1 Fe Fe9 1 0.73048100 0.26951900 0.16350600 1 Fe Fe10 1 0.76951900 0.23048100 0.66350600 1 Fe Fe11 1 0.26951900 0.73048100 0.83649400 1 O O12 1 0.97757800 0.52242200 0.75000000 1 O O13 1 0.52242200 0.97757800 0.25000000 1 O O14 1 0.02242200 0.47757800 0.25000000 1 O O15 1 0.47757800 0.02242200 0.75000000 1 O O16 1 0.42371300 0.57628700 0.87654200 1 O O17 1 0.57628700 0.42371300 0.12345800 1 O O18 1 0.07628700 0.92371300 0.37654200 1 O O19 1 0.67119800 0.32880200 0.54841400 1 O O20 1 0.17119800 0.82880200 0.95158600 1 O O21 1 0.82880200 0.17119800 0.04841400 1 O O22 1 0.32880200 0.67119800 0.45158600 1 O O23 1 0.92371300 0.07628700 0.62345800 1 " 542207,mp-542207,False,0.0,-2.3663562265555567,2003,"# generated using pymatgen data_Ba3LiOs2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90026715 _cell_length_b 5.90026715 _cell_length_c 14.21732000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999051 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LiOs2O9 _chemical_formula_sum 'Ba6 Li2 Os4 O18' _cell_volume 428.63907998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.25000000 1 Ba Ba1 1 0.00000000 0.00000000 0.75000000 1 Ba Ba2 1 0.33333300 0.66666700 0.91314400 1 Ba Ba3 1 0.66666700 0.33333300 0.41314400 1 Ba Ba4 1 0.66666700 0.33333300 0.08685600 1 Ba Ba5 1 0.33333300 0.66666700 0.58685600 1 Li Li6 1 0.00000000 0.00000000 0.00000000 1 Li Li7 1 0.00000000 0.00000000 0.50000000 1 Os Os8 1 0.33333300 0.66666700 0.16001700 1 Os Os9 1 0.66666700 0.33333300 0.66001700 1 Os Os10 1 0.66666700 0.33333300 0.83998300 1 Os Os11 1 0.33333300 0.66666700 0.33998300 1 O O12 1 0.49202500 0.98405000 0.25000000 1 O O13 1 0.50797500 0.49202500 0.75000000 1 O O14 1 0.98405000 0.49202500 0.75000000 1 O O15 1 0.01595000 0.50797500 0.25000000 1 O O16 1 0.49202500 0.50797500 0.25000000 1 O O17 1 0.50797500 0.01595000 0.75000000 1 O O18 1 0.17691300 0.35382500 0.41250000 1 O O19 1 0.82308700 0.17691300 0.91250000 1 O O20 1 0.35382500 0.17691300 0.91250000 1 O O21 1 0.64617500 0.82308700 0.41250000 1 O O22 1 0.17691300 0.82308700 0.41250000 1 O O23 1 0.82308700 0.64617500 0.58750000 1 O O24 1 0.82308700 0.17691300 0.58750000 1 O O25 1 0.82308700 0.64617500 0.91250000 1 O O26 1 0.35382500 0.17691300 0.58750000 1 O O27 1 0.64617500 0.82308700 0.08750000 1 O O28 1 0.17691300 0.35382500 0.08750000 1 O O29 1 0.17691300 0.82308700 0.08750000 1 " 1198096,mp-1198096,False,0.16126307730392053,-1.2263365044705883,2003,"# generated using pymatgen data_K2(TeO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.42725222 _cell_length_b 11.55866321 _cell_length_c 8.28383537 _cell_angle_alpha 83.42317825 _cell_angle_beta 58.77863976 _cell_angle_gamma 37.79818199 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2(TeO4)3 _chemical_formula_sum 'K4 Te6 O24' _cell_volume 556.92558899 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.29831000 0.05775600 0.74142000 1 K K1 1 0.90251400 0.74142000 0.05775600 1 K K2 1 0.50858000 0.34748600 0.95169000 1 K K3 1 0.19224400 0.95169000 0.34748600 1 Te Te4 1 0.25529900 0.24470100 0.24470100 1 Te Te5 1 0.00529900 0.99470100 0.99470100 1 Te Te6 1 0.62909700 0.47746800 0.49844900 1 Te Te7 1 0.39498600 0.49844900 0.47746800 1 Te Te8 1 0.75155100 0.85501400 0.62090300 1 Te Te9 1 0.77253200 0.62090300 0.85501400 1 O O10 1 0.13903800 0.24132500 0.18429000 1 O O11 1 0.43534700 0.18429000 0.24132500 1 O O12 1 0.06571000 0.81465300 0.11096200 1 O O13 1 0.00867500 0.11096200 0.81465300 1 O O14 1 0.73314300 0.37810900 0.64095800 1 O O15 1 0.24778900 0.64095800 0.37810900 1 O O16 1 0.60904200 0.00221100 0.51685700 1 O O17 1 0.87189100 0.51685700 0.00221100 1 O O18 1 0.69668000 0.58098200 0.39482600 1 O O19 1 0.32751200 0.39482600 0.58098200 1 O O20 1 0.85517400 0.92248800 0.55332000 1 O O21 1 0.66901800 0.55332000 0.92248800 1 O O22 1 0.65883000 0.76652200 0.71213600 1 O O23 1 0.86251200 0.71213600 0.76652200 1 O O24 1 0.53786400 0.38748800 0.59117000 1 O O25 1 0.48347800 0.59117000 0.38748800 1 O O26 1 0.31978300 0.78936900 0.79786100 1 O O27 1 0.09298800 0.79786100 0.78936900 1 O O28 1 0.45213900 0.15701200 0.93021700 1 O O29 1 0.46063100 0.93021700 0.15701200 1 O O30 1 0.93072600 0.16629800 0.20923100 1 O O31 1 0.69374500 0.20923100 0.16629800 1 O O32 1 0.04076900 0.55625500 0.31927400 1 O O33 1 0.08370200 0.31927400 0.55625500 1 " 560616,mp-560616,False,0.01333280343750154,-1.9066097657499999,2003,"# generated using pymatgen data_KCO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.50449600 _cell_length_b 6.21182500 _cell_length_c 11.08983600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCO2 _chemical_formula_sum 'K4 C4 O8' _cell_volume 241.41814278 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.90420400 0.84941500 1 K K1 1 0.50000000 0.09579600 0.15058500 1 K K2 1 0.50000000 0.40420400 0.65058500 1 K K3 1 0.50000000 0.59579600 0.34941500 1 C C4 1 0.00000000 0.43110900 0.93957800 1 C C5 1 0.00000000 0.93110900 0.56042200 1 C C6 1 0.00000000 0.06889100 0.43957800 1 C C7 1 0.00000000 0.56889100 0.06042200 1 O O8 1 0.00000000 0.53517600 0.84078200 1 O O9 1 0.00000000 0.03517600 0.65921800 1 O O10 1 0.00000000 0.22798700 0.95090700 1 O O11 1 0.00000000 0.96482400 0.34078200 1 O O12 1 0.00000000 0.27201300 0.45090700 1 O O13 1 0.00000000 0.77201300 0.04909300 1 O O14 1 0.00000000 0.46482400 0.15921800 1 O O15 1 0.00000000 0.72798700 0.54909300 1 " 1025100,mp-1025100,False,0.05400886687499984,-0.29346430833333353,2003,"# generated using pymatgen data_LaGe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28016061 _cell_length_b 6.28016061 _cell_length_c 6.28016061 _cell_angle_alpha 142.35682767 _cell_angle_beta 119.34399895 _cell_angle_gamma 73.62745937 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGe5 _chemical_formula_sum 'La1 Ge5' _cell_volume 129.21816775 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.00000000 0.00000000 1 Ge Ge1 1 0.46981100 0.67207300 0.79773800 1 Ge Ge2 1 0.53018900 0.32792700 0.20226200 1 Ge Ge3 1 0.12566600 0.32792700 0.79773800 1 Ge Ge4 1 0.87433400 0.67207300 0.20226200 1 Ge Ge5 1 0.50000000 0.00000000 0.50000000 1 " 1193724,mp-1193724,False,0.0,-2.3777402935476184,2003,"# generated using pymatgen data_KZn2P2HO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.28926600 _cell_length_b 8.92623444 _cell_length_c 9.56361526 _cell_angle_alpha 96.74917062 _cell_angle_beta 101.62475917 _cell_angle_gamma 107.15175911 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZn2P2HO8 _chemical_formula_sum 'K2 Zn4 P4 H2 O16' _cell_volume 414.97720306 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.40412600 0.69500600 0.67926300 1 K K1 1 0.59587400 0.30499400 0.32073700 1 Zn Zn2 1 0.22068400 0.61398800 0.23686900 1 Zn Zn3 1 0.77931600 0.38601200 0.76313100 1 Zn Zn4 1 0.68450700 0.88542400 0.10890800 1 Zn Zn5 1 0.31549300 0.11457600 0.89109200 1 P P6 1 0.08719000 0.75547100 0.94554600 1 P P7 1 0.91281000 0.24452900 0.05445400 1 P P8 1 0.84589300 0.74934800 0.39550200 1 P P9 1 0.15410700 0.25065200 0.60449800 1 H H10 1 0.96690000 0.91633000 0.60847400 1 H H11 1 0.03310000 0.08367000 0.39152600 1 O O12 1 0.96606100 0.40417300 0.15374200 1 O O13 1 0.03393900 0.59582700 0.84625800 1 O O14 1 0.28352400 0.76343200 0.09789100 1 O O15 1 0.71647600 0.23656800 0.90210900 1 O O16 1 0.74333300 0.11267100 0.12237100 1 O O17 1 0.25666700 0.88732900 0.87762900 1 O O18 1 0.81804100 0.77815300 0.96552200 1 O O19 1 0.18195900 0.22184700 0.03447800 1 O O20 1 0.58450000 0.60698200 0.32925300 1 O O21 1 0.41550000 0.39301800 0.67074700 1 O O22 1 0.85224800 0.89289100 0.31740100 1 O O23 1 0.14775200 0.10710900 0.68259900 1 O O24 1 0.10049600 0.69791300 0.40203200 1 O O25 1 0.89950400 0.30208700 0.59796800 1 O O26 1 0.84316000 0.80473200 0.56053800 1 O O27 1 0.15684000 0.19526800 0.43946200 1 " 5363,mp-5363,False,0.019736852708332364,-1.056938691875001,2003,"# generated using pymatgen data_Hg2TeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05981300 _cell_length_b 7.51811500 _cell_length_c 10.13289000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2TeO5 _chemical_formula_sum 'Hg8 Te4 O20' _cell_volume 461.63796205 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.22788300 0.73065100 0.17240500 1 Hg Hg1 1 0.77211700 0.26934900 0.67240500 1 Hg Hg2 1 0.27211700 0.23065100 0.17240500 1 Hg Hg3 1 0.72788300 0.76934900 0.67240500 1 Hg Hg4 1 0.22515600 0.52459200 0.83541200 1 Hg Hg5 1 0.77484400 0.47540800 0.33541200 1 Hg Hg6 1 0.27484400 0.02459200 0.83541200 1 Hg Hg7 1 0.72515600 0.97540800 0.33541200 1 Te Te8 1 0.24107800 0.86628700 0.50245600 1 Te Te9 1 0.75892200 0.13371300 0.00245600 1 Te Te10 1 0.25892200 0.36628700 0.50245600 1 Te Te11 1 0.74107800 0.63371300 0.00245600 1 O O12 1 0.15427500 0.83814800 0.68610400 1 O O13 1 0.84572500 0.16185200 0.18610400 1 O O14 1 0.34572500 0.33814800 0.68610400 1 O O15 1 0.65427500 0.66185200 0.18610400 1 O O16 1 0.45544600 0.71117100 0.94358600 1 O O17 1 0.54455400 0.28882900 0.44358600 1 O O18 1 0.04455400 0.21117100 0.94358600 1 O O19 1 0.95544600 0.78882900 0.44358600 1 O O20 1 0.36778700 0.61853500 0.50228500 1 O O21 1 0.63221300 0.38146500 0.00228500 1 O O22 1 0.13221300 0.11853500 0.50228500 1 O O23 1 0.86778700 0.88146500 0.00228500 1 O O24 1 0.54249200 0.94197900 0.55106900 1 O O25 1 0.45750800 0.05802100 0.05106900 1 O O26 1 0.95750800 0.44197900 0.55106900 1 O O27 1 0.04249200 0.55802100 0.05106900 1 O O28 1 0.33927400 0.90881800 0.31783300 1 O O29 1 0.66072600 0.09118200 0.81783300 1 O O30 1 0.16072600 0.40881800 0.31783300 1 O O31 1 0.83927400 0.59118200 0.81783300 1 " 1200467,mp-1200467,False,0.0,-0.9877206923795062,2003,"# generated using pymatgen data_Cs4(BS)9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.63143700 _cell_length_b 10.73054080 _cell_length_c 11.16221225 _cell_angle_alpha 93.10213264 _cell_angle_beta 103.04740937 _cell_angle_gamma 110.23040503 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4(BS)9 _chemical_formula_sum 'Cs8 B18 S18' _cell_volume 1151.75998196 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.65112000 0.01006900 0.37881300 1 Cs Cs1 1 0.34888000 0.98993100 0.62118700 1 Cs Cs2 1 0.61312600 0.36882200 0.12835400 1 Cs Cs3 1 0.38687400 0.63117800 0.87164600 1 Cs Cs4 1 0.75398300 0.62216500 0.47036900 1 Cs Cs5 1 0.24601700 0.37783500 0.52963100 1 Cs Cs6 1 0.81790800 0.38000500 0.75692600 1 Cs Cs7 1 0.18209200 0.61999500 0.24307400 1 B B8 1 0.12770400 0.13964600 0.08439800 1 B B9 1 0.87229600 0.86035400 0.91560200 1 B B10 1 0.11973500 0.97830200 0.11986300 1 B B11 1 0.88026500 0.02169800 0.88013700 1 B B12 1 0.16003800 0.03212700 0.97957800 1 B B13 1 0.83996200 0.96787300 0.02042200 1 B B14 1 0.06122200 0.12984100 0.92038800 1 B B15 1 0.93877800 0.87015900 0.07961200 1 B B16 1 0.95542700 0.13596000 0.02410300 1 B B17 1 0.04457300 0.86404000 0.97589700 1 B B18 1 0.99124100 0.04157500 0.14435000 1 B B19 1 0.00875900 0.95842500 0.85565000 1 B B20 1 0.34813500 0.17675200 0.29663900 1 B B21 1 0.65186500 0.82324800 0.70336100 1 B B22 1 0.31846600 0.22658500 0.85841100 1 B B23 1 0.68153400 0.77341500 0.14158900 1 B B24 1 0.93010100 0.25218900 0.24832100 1 B B25 1 0.06989900 0.74781100 0.75167900 1 S S26 1 0.27543400 0.27767000 0.19369500 1 S S27 1 0.72456600 0.72233000 0.80630500 1 S S28 1 0.26358400 0.99108700 0.25780300 1 S S29 1 0.73641600 0.00891300 0.74219700 1 S S30 1 0.33122300 0.08663600 0.94230400 1 S S31 1 0.66877700 0.91336400 0.05769600 1 S S32 1 0.15655600 0.26222200 0.83744100 1 S S33 1 0.84344400 0.73777800 0.16255900 1 S S34 1 0.91387600 0.27936200 0.08287300 1 S S35 1 0.08612400 0.72063800 0.91712700 1 S S36 1 0.97550500 0.10813800 0.29539800 1 S S37 1 0.02449500 0.89186200 0.70460200 1 S S38 1 0.49447600 0.25373800 0.42681200 1 S S39 1 0.50552400 0.74626200 0.57318800 1 S S40 1 0.45753000 0.32570300 0.79983600 1 S S41 1 0.54247000 0.67429700 0.20016400 1 S S42 1 0.90682800 0.36261500 0.35833000 1 S S43 1 0.09317200 0.63738500 0.64167000 1 " 1193741,mp-1193741,False,0.012753158303571155,-0.5404233651785708,2003,"# generated using pymatgen data_Eu5Ga9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.85951832 _cell_length_b 5.85951832 _cell_length_c 25.61244200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.85022527 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu5Ga9 _chemical_formula_sum 'Eu10 Ga18' _cell_volume 634.16514367 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.34938300 0.65061700 0.04144300 1 Eu Eu1 1 0.65061700 0.34938300 0.95855700 1 Eu Eu2 1 0.34938300 0.65061700 0.45855700 1 Eu Eu3 1 0.65061700 0.34938300 0.54144300 1 Eu Eu4 1 0.84356600 0.15643400 0.83282200 1 Eu Eu5 1 0.15643400 0.84356600 0.16717800 1 Eu Eu6 1 0.84356600 0.15643400 0.66717800 1 Eu Eu7 1 0.15643400 0.84356600 0.33282200 1 Eu Eu8 1 0.87180400 0.12819600 0.25000000 1 Eu Eu9 1 0.12819600 0.87180400 0.75000000 1 Ga Ga10 1 0.45553000 0.54447000 0.16078000 1 Ga Ga11 1 0.54447000 0.45553000 0.83922000 1 Ga Ga12 1 0.45553000 0.54447000 0.33922000 1 Ga Ga13 1 0.54447000 0.45553000 0.66078000 1 Ga Ga14 1 0.95248500 0.04751500 0.95288600 1 Ga Ga15 1 0.04751500 0.95248500 0.04711400 1 Ga Ga16 1 0.95248500 0.04751500 0.54711400 1 Ga Ga17 1 0.04751500 0.95248500 0.45288600 1 Ga Ga18 1 0.86580600 0.13419400 0.12310100 1 Ga Ga19 1 0.13419400 0.86580600 0.87689900 1 Ga Ga20 1 0.86580600 0.13419400 0.37689900 1 Ga Ga21 1 0.13419400 0.86580600 0.62310100 1 Ga Ga22 1 0.36298200 0.63701800 0.91589600 1 Ga Ga23 1 0.63701800 0.36298200 0.08410400 1 Ga Ga24 1 0.36298200 0.63701800 0.58410400 1 Ga Ga25 1 0.63701800 0.36298200 0.41589600 1 Ga Ga26 1 0.42263200 0.57736800 0.75000000 1 Ga Ga27 1 0.57736800 0.42263200 0.25000000 1 " 559276,mp-559276,False,0.00215461124999905,-2.7180470855952388,2003,"# generated using pymatgen data_AlBPbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82383200 _cell_length_b 7.06388900 _cell_length_c 8.17251100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBPbO4 _chemical_formula_sum 'Al4 B4 Pb4 O16' _cell_volume 336.20813568 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00000000 0.50000000 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.50000000 0.00000000 0.00000000 1 Al Al3 1 0.50000000 0.50000000 0.50000000 1 B B4 1 0.75000000 0.72732600 0.75777100 1 B B5 1 0.75000000 0.22732600 0.74222900 1 B B6 1 0.25000000 0.77267400 0.25777100 1 B B7 1 0.25000000 0.27267400 0.24222900 1 Pb Pb8 1 0.25000000 0.06461000 0.64005700 1 Pb Pb9 1 0.25000000 0.56461000 0.85994300 1 Pb Pb10 1 0.75000000 0.93539000 0.35994300 1 Pb Pb11 1 0.75000000 0.43539000 0.14005700 1 O O12 1 0.95516600 0.17196200 0.81530000 1 O O13 1 0.95516600 0.67196200 0.68470000 1 O O14 1 0.45516600 0.32803800 0.31530000 1 O O15 1 0.75000000 0.09819400 0.10890800 1 O O16 1 0.04483400 0.32803800 0.31530000 1 O O17 1 0.25000000 0.90180600 0.89109200 1 O O18 1 0.75000000 0.33263300 0.59895400 1 O O19 1 0.25000000 0.16736700 0.09895400 1 O O20 1 0.54483400 0.17196200 0.81530000 1 O O21 1 0.04483400 0.82803800 0.18470000 1 O O22 1 0.25000000 0.66736700 0.40104600 1 O O23 1 0.75000000 0.59819400 0.39109200 1 O O24 1 0.54483400 0.67196200 0.68470000 1 O O25 1 0.75000000 0.83263300 0.90104600 1 O O26 1 0.25000000 0.40180600 0.60890800 1 O O27 1 0.45516600 0.82803800 0.18470000 1 " 1001835,mp-1001835,False,0.0,-0.17234201125000048,2003,"# generated using pymatgen data_LiB _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.01298256 _cell_length_b 4.01298256 _cell_length_c 3.11534800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000918 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiB _chemical_formula_sum 'Li2 B2' _cell_volume 43.44819131 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.33333300 0.66666700 0.25000000 1 Li Li1 1 0.66666700 0.33333300 0.75000000 1 B B2 1 0.00000000 0.00000000 0.50000000 1 B B3 1 0.00000000 0.00000000 0.00000000 1 " 18975,mp-18975,False,0.0,-2.538002723935271,2003,"# generated using pymatgen data_Na2SrV4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.76081100 _cell_length_b 10.76081100 _cell_length_c 5.09283900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2SrV4O12 _chemical_formula_sum 'Na4 Sr2 V8 O24' _cell_volume 589.72556385 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75000000 0.75000000 0.50000000 1 Na Na1 1 0.75000000 0.25000000 0.50000000 1 Na Na2 1 0.25000000 0.75000000 0.50000000 1 Na Na3 1 0.25000000 0.25000000 0.50000000 1 Sr Sr4 1 0.50000000 0.50000000 0.50000000 1 Sr Sr5 1 0.00000000 0.00000000 0.50000000 1 V V6 1 0.71738900 0.00000000 0.00000000 1 V V7 1 0.00000000 0.28261100 0.00000000 1 V V8 1 0.28261100 0.00000000 0.00000000 1 V V9 1 0.50000000 0.78261100 0.00000000 1 V V10 1 0.78261100 0.50000000 0.00000000 1 V V11 1 0.21738900 0.50000000 0.00000000 1 V V12 1 0.50000000 0.21738900 0.00000000 1 V V13 1 0.00000000 0.71738900 0.00000000 1 O O14 1 0.43335200 0.30341300 0.23698700 1 O O15 1 0.56664800 0.69658700 0.23698700 1 O O16 1 0.69658700 0.43335200 0.23698700 1 O O17 1 0.30341300 0.56664800 0.23698700 1 O O18 1 0.30341300 0.43335200 0.76301300 1 O O19 1 0.43335200 0.69658700 0.76301300 1 O O20 1 0.56664800 0.30341300 0.76301300 1 O O21 1 0.69658700 0.56664800 0.76301300 1 O O22 1 0.06664800 0.19658700 0.76301300 1 O O23 1 0.93335200 0.80341300 0.76301300 1 O O24 1 0.80341300 0.06664800 0.76301300 1 O O25 1 0.19658700 0.93335200 0.76301300 1 O O26 1 0.19658700 0.06664800 0.23698700 1 O O27 1 0.06664800 0.80341300 0.23698700 1 O O28 1 0.11838600 0.38161400 0.15046200 1 O O29 1 0.38161400 0.88161400 0.15046200 1 O O30 1 0.61838600 0.11838600 0.15046200 1 O O31 1 0.88161400 0.61838600 0.15046200 1 O O32 1 0.88161400 0.38161400 0.84953800 1 O O33 1 0.11838600 0.61838600 0.84953800 1 O O34 1 0.38161400 0.11838600 0.84953800 1 O O35 1 0.61838600 0.88161400 0.84953800 1 O O36 1 0.80341300 0.93335200 0.23698700 1 O O37 1 0.93335200 0.19658700 0.23698700 1 " 5299,mp-5299,False,0.023088641458327785,-2.9593537825,2003,"# generated using pymatgen data_La2RuO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91487600 _cell_length_b 7.93366500 _cell_length_c 9.30671085 _cell_angle_alpha 79.57587281 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2RuO5 _chemical_formula_sum 'La8 Ru4 O20' _cell_volume 429.52460010 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.26182500 0.37852800 0.44463200 1 La La1 1 0.76182500 0.12147200 0.55536800 1 La La2 1 0.73817500 0.62147200 0.55536800 1 La La3 1 0.23817500 0.87852800 0.44463200 1 La La4 1 0.74897100 0.96473800 0.17672300 1 La La5 1 0.24897100 0.53526200 0.82327700 1 La La6 1 0.25102900 0.03526200 0.82327700 1 La La7 1 0.75102900 0.46473800 0.17672300 1 Ru Ru8 1 0.25458400 0.21224400 0.14509600 1 Ru Ru9 1 0.75458400 0.28775600 0.85490400 1 Ru Ru10 1 0.74541600 0.78775600 0.85490400 1 Ru Ru11 1 0.24541600 0.71224400 0.14509600 1 O O12 1 0.83957900 0.89765400 0.42574000 1 O O13 1 0.33957900 0.60234600 0.57426000 1 O O14 1 0.16042100 0.10234600 0.57426000 1 O O15 1 0.66042100 0.39765400 0.42574000 1 O O16 1 0.83838000 0.03804900 0.85176100 1 O O17 1 0.33838000 0.46195100 0.14823900 1 O O18 1 0.16162000 0.96195100 0.14823900 1 O O19 1 0.66162000 0.53804900 0.85176100 1 O O20 1 0.54658600 0.20379500 0.02608100 1 O O21 1 0.04658600 0.29620500 0.97391900 1 O O22 1 0.45341400 0.79620500 0.97391900 1 O O23 1 0.95341400 0.70379500 0.02608100 1 O O24 1 0.51249000 0.72682500 0.27213700 1 O O25 1 0.01249000 0.77317500 0.72786300 1 O O26 1 0.48751000 0.27317500 0.72786300 1 O O27 1 0.98751000 0.22682500 0.27213700 1 O O28 1 0.04073100 0.62429700 0.31532600 1 O O29 1 0.54073100 0.87570300 0.68467400 1 O O30 1 0.95926900 0.37570300 0.68467400 1 O O31 1 0.45926900 0.12429700 0.31532600 1 " 19914,mp-19914,False,0.0,-1.2299133187500004,2003,"# generated using pymatgen data_RbGdTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88038800 _cell_length_b 6.88038800 _cell_length_c 9.26311700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGdTe4 _chemical_formula_sum 'Rb2 Gd2 Te8' _cell_volume 438.51354139 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.00000000 1 Rb Rb1 1 0.00000000 0.00000000 0.00000000 1 Gd Gd2 1 0.50000000 0.50000000 0.50000000 1 Gd Gd3 1 0.00000000 0.00000000 0.50000000 1 Te Te4 1 0.35420700 0.85420700 0.29760300 1 Te Te5 1 0.14579300 0.35420700 0.29760300 1 Te Te6 1 0.85420700 0.64579300 0.29760300 1 Te Te7 1 0.35420700 0.14579300 0.70239700 1 Te Te8 1 0.64579300 0.85420700 0.70239700 1 Te Te9 1 0.64579300 0.14579300 0.29760300 1 Te Te10 1 0.85420700 0.35420700 0.70239700 1 Te Te11 1 0.14579300 0.64579300 0.70239700 1 " 1191148,mp-1191148,False,0.03861641886363376,-2.2919241809090907,2003,"# generated using pymatgen data_SrCu2(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28681241 _cell_length_b 7.28681241 _cell_length_c 7.28681303 _cell_angle_alpha 102.71824613 _cell_angle_beta 102.71825620 _cell_angle_gamma 124.03409063 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu2(BO3)2 _chemical_formula_sum 'Sr2 Cu4 B4 O12' _cell_volume 283.14977562 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50164200 0.50164200 0.00000000 1 Sr Sr1 1 0.00164200 0.00164200 0.00000000 1 Cu Cu2 1 0.36330300 0.86330300 0.73157600 1 Cu Cu3 1 0.13172800 0.63172800 0.26842400 1 Cu Cu4 1 0.86330300 0.13172800 0.50000000 1 Cu Cu5 1 0.63172800 0.36330300 0.50000000 1 B B6 1 0.54632500 0.04632500 0.09554200 1 B B7 1 0.95078300 0.45078300 0.90445800 1 B B8 1 0.04632500 0.95078300 0.50000000 1 B B9 1 0.45078300 0.54632500 0.50000000 1 O O10 1 0.33638400 0.64370100 0.50000000 1 O O11 1 0.14370100 0.83638400 0.50000000 1 O O12 1 0.83638400 0.33638400 0.69268300 1 O O13 1 0.64370100 0.14370100 0.30731700 1 O O14 1 0.40026600 0.08220000 0.97839900 1 O O15 1 0.10380100 0.42186700 0.02160100 1 O O16 1 0.90026600 0.92186700 0.31806600 1 O O17 1 0.60380100 0.58220000 0.68193400 1 O O18 1 0.42186700 0.40026600 0.31806600 1 O O19 1 0.08220000 0.10380100 0.68193400 1 O O20 1 0.58220000 0.90026600 0.97839900 1 O O21 1 0.92186700 0.60380100 0.02160100 1 " 23709,mp-23709,False,0.0342674340909106,-0.14852658727272747,2003,"# generated using pymatgen data_Mg(AlH4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23272854 _cell_length_b 5.23272854 _cell_length_c 6.04250400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000680 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg(AlH4)2 _chemical_formula_sum 'Mg1 Al2 H8' _cell_volume 143.28606589 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Al Al1 1 0.33333300 0.66666700 0.70575900 1 Al Al2 1 0.66666700 0.33333300 0.29424100 1 H H3 1 0.83244300 0.16755700 0.18992300 1 H H4 1 0.83244300 0.66488500 0.18992300 1 H H5 1 0.33511500 0.16755700 0.18992300 1 H H6 1 0.33333300 0.66666700 0.44043200 1 H H7 1 0.66666700 0.33333300 0.55956800 1 H H8 1 0.16755700 0.83244300 0.81007700 1 H H9 1 0.16755700 0.33511500 0.81007700 1 H H10 1 0.66488500 0.83244300 0.81007700 1 " 1191138,mp-1191138,False,0.0,-0.5747882356250003,2003,"# generated using pymatgen data_LaGaBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.75718911 _cell_length_b 13.75718911 _cell_length_c 4.43320500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999573 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaGaBi2 _chemical_formula_sum 'La6 Ga6 Bi12' _cell_volume 726.62088992 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.77409900 0.22590100 0.50000000 1 La La1 1 0.77409900 0.54819800 0.50000000 1 La La2 1 0.45180200 0.22590100 0.50000000 1 La La3 1 0.22590100 0.77409900 0.50000000 1 La La4 1 0.54819800 0.77409900 0.50000000 1 La La5 1 0.22590100 0.45180200 0.50000000 1 Ga Ga6 1 0.81872300 0.81872300 0.50000000 1 Ga Ga7 1 0.18127700 0.00000000 0.50000000 1 Ga Ga8 1 0.00000000 0.18127700 0.50000000 1 Ga Ga9 1 0.18127700 0.18127700 0.50000000 1 Ga Ga10 1 0.81872300 0.00000000 0.50000000 1 Ga Ga11 1 0.00000000 0.81872300 0.50000000 1 Bi Bi12 1 0.67500800 0.67500800 0.00000000 1 Bi Bi13 1 0.32499200 0.00000000 0.00000000 1 Bi Bi14 1 0.00000000 0.32499200 0.00000000 1 Bi Bi15 1 0.32499200 0.32499200 0.00000000 1 Bi Bi16 1 0.67500800 0.00000000 0.00000000 1 Bi Bi17 1 0.00000000 0.67500800 0.00000000 1 Bi Bi18 1 0.50000000 0.50000000 0.50000000 1 Bi Bi19 1 0.50000000 0.00000000 0.50000000 1 Bi Bi20 1 0.00000000 0.50000000 0.50000000 1 Bi Bi21 1 0.66666700 0.33333300 0.00000000 1 Bi Bi22 1 0.33333300 0.66666700 0.00000000 1 Bi Bi23 1 0.00000000 0.00000000 0.00000000 1 " 5273,mp-5273,False,0.0,-1.6245187269999999,2003,"# generated using pymatgen data_KPrTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.69158865 _cell_length_b 8.69158865 _cell_length_c 8.69158889 _cell_angle_alpha 31.06537616 _cell_angle_beta 31.06537616 _cell_angle_gamma 31.06537626 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPrTe2 _chemical_formula_sum 'K1 Pr1 Te2' _cell_volume 155.11278504 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Pr Pr1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.26143400 0.26143400 0.26143400 1 Te Te3 1 0.73856600 0.73856600 0.73856600 1 " 600159,mp-600159,False,0.08473796889246543,-0.33416659346153754,2003,"# generated using pymatgen data_NiH4C2(S2N)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.11622400 _cell_length_b 7.23177700 _cell_length_c 11.16378433 _cell_angle_alpha 49.63602439 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiH4C2(S2N)2 _chemical_formula_sum 'Ni4 H16 C8 S16 N8' _cell_volume 806.84346773 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.12854200 0.11510200 0.02341700 1 Ni Ni1 1 0.62854200 0.88489800 0.47658300 1 Ni Ni2 1 0.87145800 0.88489800 0.97658300 1 Ni Ni3 1 0.37145800 0.11510200 0.52341700 1 H H4 1 0.23323100 0.61812500 0.02252900 1 H H5 1 0.73323100 0.38187500 0.47747100 1 H H6 1 0.49529100 0.63906300 0.03221300 1 H H7 1 0.91678600 0.87585600 0.43529300 1 H H8 1 0.00470900 0.63906300 0.53221300 1 H H9 1 0.85305700 0.62519200 0.87814000 1 H H10 1 0.64694300 0.62519200 0.37814000 1 H H11 1 0.41678600 0.12414400 0.06470700 1 H H12 1 0.99529100 0.36093700 0.46778700 1 H H13 1 0.76676900 0.38187500 0.97747100 1 H H14 1 0.26676900 0.61812500 0.52252900 1 H H15 1 0.50470900 0.36093700 0.96778700 1 H H16 1 0.58321400 0.87585600 0.93529300 1 H H17 1 0.35305700 0.37480800 0.62186000 1 H H18 1 0.08321400 0.12414400 0.56470700 1 H H19 1 0.14694300 0.37480800 0.12186000 1 C C20 1 0.47362000 0.89710600 0.79433100 1 C C21 1 0.76162600 0.65188800 0.24309300 1 C C22 1 0.52638000 0.10289400 0.20566900 1 C C23 1 0.23837400 0.34811200 0.75690700 1 C C24 1 0.26162600 0.34811200 0.25690700 1 C C25 1 0.02638000 0.89710600 0.29433100 1 C C26 1 0.97362000 0.10289400 0.70566900 1 C C27 1 0.73837400 0.65188800 0.74309300 1 S S28 1 0.13046000 0.45786200 0.77807000 1 S S29 1 0.86954000 0.54213800 0.22193000 1 S S30 1 0.63046000 0.54213800 0.72193000 1 S S31 1 0.73042100 0.92603200 0.06427800 1 S S32 1 0.99247600 0.16527500 0.11550500 1 S S33 1 0.50752400 0.16527500 0.61550500 1 S S34 1 0.36954000 0.45786200 0.27807000 1 S S35 1 0.63085800 0.21980200 0.22784200 1 S S36 1 0.26957900 0.07396800 0.93572200 1 S S37 1 0.13085800 0.78019800 0.27215800 1 S S38 1 0.23042100 0.07396800 0.43572200 1 S S39 1 0.36914200 0.78019800 0.77215800 1 S S40 1 0.86914200 0.21980200 0.72784200 1 S S41 1 0.76957900 0.92603200 0.56427800 1 S S42 1 0.49247600 0.83472500 0.38449500 1 S S43 1 0.00752400 0.83472500 0.88449500 1 N N44 1 0.02109400 0.20298200 0.57109800 1 N N45 1 0.71039400 0.54550300 0.37508900 1 N N46 1 0.28960600 0.45449700 0.62491100 1 N N47 1 0.52109400 0.79701800 0.92890200 1 N N48 1 0.21039400 0.45449700 0.12491100 1 N N49 1 0.47890600 0.20298200 0.07109800 1 N N50 1 0.78960600 0.54550300 0.87508900 1 N N51 1 0.97890600 0.79701800 0.42890200 1 " 554419,mp-554419,False,0.10720203840908926,-1.8387554576988636,2003,"# generated using pymatgen data_GdCuSe2ClO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.12605700 _cell_length_b 9.40420244 _cell_length_c 12.11076037 _cell_angle_alpha 97.90363741 _cell_angle_beta 106.95993409 _cell_angle_gamma 109.60788080 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdCuSe2ClO6 _chemical_formula_sum 'Gd4 Cu4 Se8 Cl4 O24' _cell_volume 705.89020161 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.66314000 0.38856500 0.42979600 1 Gd Gd1 1 0.33686000 0.61143500 0.57020400 1 Gd Gd2 1 0.66427300 0.91329400 0.91446700 1 Gd Gd3 1 0.33572700 0.08670600 0.08553300 1 Cu Cu4 1 0.58019700 0.62135800 0.15843900 1 Cu Cu5 1 0.42469500 0.85518300 0.34840700 1 Cu Cu6 1 0.41980300 0.37864200 0.84156100 1 Cu Cu7 1 0.57530500 0.14481700 0.65159300 1 Se Se8 1 0.21675200 0.92784600 0.74715800 1 Se Se9 1 0.98393200 0.25913800 0.90163200 1 Se Se10 1 0.96499300 0.73316900 0.40538600 1 Se Se11 1 0.03500700 0.26683100 0.59461400 1 Se Se12 1 0.21936700 0.40613900 0.25083900 1 Se Se13 1 0.78324800 0.07215400 0.25284200 1 Se Se14 1 0.78063300 0.59386100 0.74916100 1 Se Se15 1 0.01606800 0.74086200 0.09836800 1 Cl Cl16 1 0.40769800 0.64737900 0.97051700 1 Cl Cl17 1 0.36001000 0.12624300 0.46238400 1 Cl Cl18 1 0.59230200 0.35262100 0.02948300 1 Cl Cl19 1 0.63999000 0.87375700 0.53761600 1 O O20 1 0.01544500 0.14448600 0.00144200 1 O O21 1 0.64085000 0.18465400 0.27559300 1 O O22 1 0.18320800 0.70677500 0.38064200 1 O O23 1 0.65312800 0.71995200 0.76449700 1 O O24 1 0.01992100 0.35798000 0.47843400 1 O O25 1 0.68394100 0.92070100 0.31222100 1 O O26 1 0.98455500 0.85551400 0.99855800 1 O O27 1 0.73634700 0.11457500 0.80483900 1 O O28 1 0.26365300 0.88542500 0.19516100 1 O O29 1 0.85841200 0.77375300 0.17444800 1 O O30 1 0.81679200 0.29322500 0.61935800 1 O O31 1 0.14158800 0.22624700 0.82555200 1 O O32 1 0.25863700 0.42894200 0.69573400 1 O O33 1 0.70030200 0.46462700 0.83004700 1 O O34 1 0.29969800 0.53537300 0.16995300 1 O O35 1 0.38870700 0.49766700 0.39830600 1 O O36 1 0.98007900 0.64202000 0.52156600 1 O O37 1 0.35986800 0.99162400 0.90110100 1 O O38 1 0.64013200 0.00837600 0.09889900 1 O O39 1 0.34687200 0.28004800 0.23550300 1 O O40 1 0.35915000 0.81534600 0.72440700 1 O O41 1 0.31605900 0.07929900 0.68777900 1 O O42 1 0.74136300 0.57105800 0.30426600 1 O O43 1 0.61129300 0.50233300 0.60169400 1 " 5241,mp-5241,False,0.0,-1.3639498909722227,2003,"# generated using pymatgen data_DyPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.22752174 _cell_length_b 12.22752174 _cell_length_c 12.22752174 _cell_angle_alpha 127.57609512 _cell_angle_beta 127.57609512 _cell_angle_gamma 77.31275050 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyPS4 _chemical_formula_sum 'Dy8 P8 S32' _cell_volume 1114.07719913 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.50000000 0.50000000 0.00000000 1 Dy Dy1 1 0.25000000 0.75000000 0.50000000 1 Dy Dy2 1 0.75000000 0.25000000 0.50000000 1 Dy Dy3 1 0.00000000 0.00000000 0.00000000 1 Dy Dy4 1 0.25000000 0.25000000 0.00000000 1 Dy Dy5 1 0.00000000 0.50000000 0.50000000 1 Dy Dy6 1 0.50000000 0.00000000 0.50000000 1 Dy Dy7 1 0.75000000 0.75000000 0.00000000 1 P P8 1 0.62500000 0.91309600 0.78809600 1 P P9 1 0.62500000 0.41309600 0.28809600 1 P P10 1 0.16309600 0.37500000 0.28809600 1 P P11 1 0.08690400 0.87500000 0.71190400 1 P P12 1 0.12500000 0.33690400 0.71190400 1 P P13 1 0.12500000 0.83690400 0.21190400 1 P P14 1 0.58690400 0.87500000 0.21190400 1 P P15 1 0.66309600 0.37500000 0.78809600 1 S S16 1 0.98627200 0.70957800 0.45141200 1 S S17 1 0.25816600 0.53486000 0.54858800 1 S S18 1 0.28486000 0.23627200 0.77669400 1 S S19 1 0.45957800 0.50816600 0.22330600 1 S S20 1 0.99183400 0.04042200 0.77669400 1 S S21 1 0.26372800 0.21514000 0.22330600 1 S S22 1 0.79042200 0.51372800 0.54858800 1 S S23 1 0.96514000 0.24183400 0.45141200 1 S S24 1 0.77933600 0.96855900 0.31794400 1 S S25 1 0.71855900 0.90061500 0.68922300 1 S S26 1 0.21139200 0.02933600 0.31077700 1 S S27 1 0.47066400 0.28860800 0.68922300 1 S S28 1 0.59938500 0.78144100 0.31077700 1 S S29 1 0.03860800 0.84938500 0.31794400 1 S S30 1 0.53144100 0.72066400 0.68205600 1 S S31 1 0.65061500 0.46139200 0.68205600 1 S S32 1 0.97066400 0.28144100 0.18205600 1 S S33 1 0.03144100 0.34938500 0.81077700 1 S S34 1 0.53860800 0.22066400 0.18922300 1 S S35 1 0.27933600 0.96139200 0.81077700 1 S S36 1 0.15061500 0.46855900 0.18922300 1 S S37 1 0.71139200 0.40061500 0.18205600 1 S S38 1 0.21855900 0.52933600 0.81794400 1 S S39 1 0.09938500 0.78860800 0.81794400 1 S S40 1 0.49183400 0.71514000 0.95141200 1 S S41 1 0.46514000 0.01372800 0.72330600 1 S S42 1 0.29042200 0.74183400 0.27669400 1 S S43 1 0.75816600 0.20957800 0.72330600 1 S S44 1 0.48627200 0.03486000 0.27669400 1 S S45 1 0.95957800 0.73627200 0.95141200 1 S S46 1 0.78486000 0.00816600 0.04858800 1 S S47 1 0.76372800 0.54042200 0.04858800 1 " 21022,mp-21022,False,0.0,-0.9325448630000004,2003,"# generated using pymatgen data_Nd3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.04058100 _cell_length_b 5.04058100 _cell_length_c 5.04058100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd3InN _chemical_formula_sum 'Nd3 In1 N1' _cell_volume 128.06834409 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.50000000 0.00000000 1 Nd Nd1 1 0.00000000 0.50000000 0.50000000 1 Nd Nd2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 1200633,mp-1200633,False,0.04518437097826222,-0.2317645699298009,2003,"# generated using pymatgen data_AgH12C4Se5N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.12005592 _cell_length_b 11.12005592 _cell_length_c 7.58723743 _cell_angle_alpha 72.76142105 _cell_angle_beta 72.76142105 _cell_angle_gamma 117.20659466 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgH12C4Se5N _chemical_formula_sum 'Ag2 H24 C8 Se10 N2' _cell_volume 686.24623883 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.37108600 0.33259800 0.68966100 1 Ag Ag1 1 0.33259800 0.37108600 0.18966100 1 H H2 1 0.31752200 0.03775800 0.16798000 1 H H3 1 0.03775800 0.31752200 0.66798000 1 H H4 1 0.35960200 0.92130200 0.07965400 1 H H5 1 0.92130200 0.35960200 0.57965400 1 H H6 1 0.30384800 0.02916000 0.94096200 1 H H7 1 0.02916000 0.30384800 0.44096200 1 H H8 1 0.10307300 0.79066300 0.98716200 1 H H9 1 0.79066300 0.10307300 0.48716200 1 H H10 1 0.15210000 0.67951200 0.13370900 1 H H11 1 0.67951200 0.15210000 0.63370900 1 H H12 1 0.95341900 0.62010100 0.25095600 1 H H13 1 0.62010100 0.95341900 0.75095600 1 H H14 1 0.16689200 0.69406000 0.44405600 1 H H15 1 0.69406000 0.16689200 0.94405600 1 H H16 1 0.12432000 0.81395000 0.52280500 1 H H17 1 0.81395000 0.12432000 0.02280500 1 H H18 1 0.96747200 0.63365300 0.56591800 1 H H19 1 0.63365300 0.96747200 0.06591800 1 H H20 1 0.89154800 0.76916300 0.37775700 1 H H21 1 0.76916300 0.89154800 0.87775700 1 H H22 1 0.04500600 0.94658200 0.34654500 1 H H23 1 0.94658200 0.04500600 0.84654500 1 H H24 1 0.03494200 0.94428500 0.11555600 1 H H25 1 0.94428500 0.03494200 0.61555600 1 C C26 1 0.28736700 0.96342700 0.09702300 1 C C27 1 0.96342700 0.28736700 0.59702300 1 C C28 1 0.07841500 0.72023800 0.14689100 1 C C29 1 0.72023800 0.07841500 0.64689100 1 C C30 1 0.09243400 0.73369400 0.46056900 1 C C31 1 0.73369400 0.09243400 0.96056900 1 C C32 1 0.01416800 0.87452600 0.27287400 1 C C33 1 0.87452600 0.01416800 0.77287400 1 Se Se34 1 0.14521000 0.27652600 0.03221100 1 Se Se35 1 0.27652600 0.14521000 0.53221100 1 Se Se36 1 0.14433500 0.49602600 0.87713400 1 Se Se37 1 0.49602600 0.14433500 0.37713400 1 Se Se38 1 0.41206500 0.71269700 0.63892500 1 Se Se39 1 0.71269700 0.41206500 0.13892500 1 Se Se40 1 0.50815400 0.64102000 0.39443200 1 Se Se41 1 0.64102000 0.50815400 0.89443200 1 Se Se42 1 0.64121400 0.40024700 0.66849300 1 Se Se43 1 0.40024700 0.64121400 0.16849300 1 N N44 1 0.11813300 0.82268700 0.24382600 1 N N45 1 0.82268700 0.11813300 0.74382600 1 " 1191014,mp-1191014,False,0.001519415833334925,-0.6529790945833334,2003,"# generated using pymatgen data_Ce3NiGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19203200 _cell_length_b 11.39491800 _cell_length_c 11.80201900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3NiGe2 _chemical_formula_sum 'Ce12 Ni4 Ge8' _cell_volume 563.75720185 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.25000000 0.12226600 0.55471200 1 Ce Ce1 1 0.25000000 0.37773400 0.05471200 1 Ce Ce2 1 0.75000000 0.87773400 0.44528800 1 Ce Ce3 1 0.75000000 0.62226600 0.94528800 1 Ce Ce4 1 0.25000000 0.79689200 0.71697800 1 Ce Ce5 1 0.25000000 0.70310800 0.21697800 1 Ce Ce6 1 0.75000000 0.20310800 0.28302200 1 Ce Ce7 1 0.75000000 0.29689200 0.78302200 1 Ce Ce8 1 0.25000000 0.05877700 0.88120800 1 Ce Ce9 1 0.25000000 0.44122300 0.38120800 1 Ce Ce10 1 0.75000000 0.94122300 0.11879200 1 Ce Ce11 1 0.75000000 0.55877700 0.61879200 1 Ni Ni12 1 0.25000000 0.36876900 0.62855100 1 Ni Ni13 1 0.25000000 0.13123100 0.12855100 1 Ni Ni14 1 0.75000000 0.63123100 0.37144900 1 Ni Ni15 1 0.75000000 0.86876900 0.87144900 1 Ge Ge16 1 0.25000000 0.49526600 0.80298700 1 Ge Ge17 1 0.25000000 0.00473400 0.30298700 1 Ge Ge18 1 0.75000000 0.50473400 0.19701300 1 Ge Ge19 1 0.75000000 0.99526600 0.69701300 1 Ge Ge20 1 0.25000000 0.81156200 0.97635200 1 Ge Ge21 1 0.25000000 0.68843800 0.47635200 1 Ge Ge22 1 0.75000000 0.18843800 0.02364800 1 Ge Ge23 1 0.75000000 0.31156200 0.52364800 1 " 559195,mp-559195,False,0.0,-2.099795123874411,2003,"# generated using pymatgen data_SmMnSe2ClO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09591900 _cell_length_b 7.36641139 _cell_length_c 8.16734404 _cell_angle_alpha 86.66208808 _cell_angle_beta 108.30400916 _cell_angle_gamma 115.64565564 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMnSe2ClO6 _chemical_formula_sum 'Sm2 Mn2 Se4 Cl2 O12' _cell_volume 363.88073165 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.82039300 0.16991100 0.46742200 1 Sm Sm1 1 0.17960700 0.83008900 0.53257800 1 Mn Mn2 1 0.19855400 0.90377500 0.02252300 1 Mn Mn3 1 0.80144600 0.09622500 0.97747700 1 Se Se4 1 0.82387700 0.52501200 0.18241400 1 Se Se5 1 0.17612300 0.47498800 0.81758600 1 Se Se6 1 0.70232300 0.74078700 0.68207800 1 Se Se7 1 0.29767700 0.25921300 0.31792200 1 Cl Cl8 1 0.43383400 0.14504800 0.83297700 1 Cl Cl9 1 0.56616600 0.85495200 0.16702300 1 O O10 1 0.12348700 0.68548500 0.81380400 1 O O11 1 0.18282700 0.47760900 0.60752500 1 O O12 1 0.44931000 0.12171200 0.38764200 1 O O13 1 0.87651300 0.31451500 0.18619600 1 O O14 1 0.09339200 0.10553900 0.40301200 1 O O15 1 0.17339200 0.16997800 0.10100200 1 O O16 1 0.08692900 0.72454400 0.22552300 1 O O17 1 0.81717300 0.52239100 0.39247500 1 O O18 1 0.91307100 0.27545600 0.77447700 1 O O19 1 0.55069000 0.87828800 0.61235800 1 O O20 1 0.82660800 0.83002200 0.89899800 1 O O21 1 0.90660800 0.89446100 0.59698800 1 " 1190996,mp-1190996,False,0.0,-1.3374231758772532,2003,"# generated using pymatgen data_CsGd2Cu3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66163650 _cell_length_b 7.66163650 _cell_length_c 17.56886900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.45340935 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGd2Cu3Se5 _chemical_formula_sum 'Cs2 Gd4 Cu6 Se10' _cell_volume 539.56995325 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.56109000 0.43891000 0.25000000 1 Cs Cs1 1 0.43891000 0.56109000 0.75000000 1 Gd Gd2 1 0.69219400 0.30780600 0.90865500 1 Gd Gd3 1 0.30780600 0.69219400 0.09134500 1 Gd Gd4 1 0.69219400 0.30780600 0.59134500 1 Gd Gd5 1 0.30780600 0.69219400 0.40865500 1 Cu Cu6 1 0.84157300 0.15842700 0.25000000 1 Cu Cu7 1 0.15842700 0.84157300 0.75000000 1 Cu Cu8 1 0.91643700 0.08356300 0.96842700 1 Cu Cu9 1 0.08356300 0.91643700 0.03157300 1 Cu Cu10 1 0.91643700 0.08356300 0.53157300 1 Cu Cu11 1 0.08356300 0.91643700 0.46842700 1 Se Se12 1 0.93981400 0.06018600 0.38883900 1 Se Se13 1 0.06018600 0.93981400 0.61116100 1 Se Se14 1 0.93981400 0.06018600 0.11116100 1 Se Se15 1 0.06018600 0.93981400 0.88883900 1 Se Se16 1 0.26352600 0.73647400 0.25000000 1 Se Se17 1 0.73647400 0.26352600 0.75000000 1 Se Se18 1 0.66720000 0.33280000 0.43015600 1 Se Se19 1 0.33280000 0.66720000 0.56984400 1 Se Se20 1 0.66720000 0.33280000 0.06984400 1 Se Se21 1 0.33280000 0.66720000 0.93015600 1 " 18160,mp-18160,False,0.0,-2.5648802364488814,2003,"# generated using pymatgen data_Cs2SrV4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.06972800 _cell_length_b 8.06972800 _cell_length_c 5.70798400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2SrV4O12 _chemical_formula_sum 'Cs2 Sr1 V4 O12' _cell_volume 371.70682912 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.50000000 0.50000000 1 Cs Cs1 1 0.50000000 0.00000000 0.50000000 1 Sr Sr2 1 0.50000000 0.50000000 0.50000000 1 V V3 1 0.22240200 0.22240200 0.00000000 1 V V4 1 0.77759800 0.22240200 0.00000000 1 V V5 1 0.22240200 0.77759800 0.00000000 1 V V6 1 0.77759800 0.77759800 0.00000000 1 O O7 1 0.69393000 0.69393000 0.75841500 1 O O8 1 0.30607000 0.30607000 0.75841500 1 O O9 1 0.69393000 0.30607000 0.75841500 1 O O10 1 0.30607000 0.69393000 0.75841500 1 O O11 1 0.30607000 0.69393000 0.24158500 1 O O12 1 0.30607000 0.30607000 0.24158500 1 O O13 1 0.69393000 0.69393000 0.24158500 1 O O14 1 0.69393000 0.30607000 0.24158500 1 O O15 1 0.26201200 0.00000000 0.00000000 1 O O16 1 0.00000000 0.26201200 0.00000000 1 O O17 1 0.00000000 0.73798800 0.00000000 1 O O18 1 0.73798800 0.00000000 0.00000000 1 " 1200666,mp-1200666,False,0.0,-2.5271674609644403,2003,"# generated using pymatgen data_CsGaP3HO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.05459700 _cell_length_b 8.96048900 _cell_length_c 11.94249999 _cell_angle_alpha 63.27596629 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGaP3HO10 _chemical_formula_sum 'Cs2 Ga2 P6 H2 O20' _cell_volume 483.11871811 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.49076200 0.50000000 0.75000000 1 Cs Cs1 1 0.50923800 0.50000000 0.25000000 1 Ga Ga2 1 0.50000000 0.00000000 0.50000000 1 Ga Ga3 1 0.50000000 0.00000000 0.00000000 1 P P4 1 0.99855000 0.77855900 0.49327400 1 P P5 1 0.00145000 0.22144100 0.50672600 1 P P6 1 0.99855000 0.22144100 0.00672600 1 P P7 1 0.00145000 0.77855900 0.99327400 1 P P8 1 0.25945200 0.00000000 0.75000000 1 P P9 1 0.74054800 0.00000000 0.25000000 1 H H10 1 0.00000000 0.50000000 0.50000000 1 H H11 1 0.00000000 0.50000000 0.00000000 1 O O12 1 0.81302100 0.85473200 0.55416400 1 O O13 1 0.18697900 0.14526800 0.44583600 1 O O14 1 0.81302100 0.14526800 0.94583600 1 O O15 1 0.18697900 0.85473200 0.05416400 1 O O16 1 0.29190300 0.80973500 0.50409100 1 O O17 1 0.70809700 0.19026500 0.49590900 1 O O18 1 0.29190300 0.19026500 0.99590900 1 O O19 1 0.70809700 0.80973500 0.00409100 1 O O20 1 0.41347600 0.92441600 0.67991400 1 O O21 1 0.58652400 0.07558400 0.32008600 1 O O22 1 0.41347600 0.07558400 0.82008600 1 O O23 1 0.58652400 0.92441600 0.17991400 1 O O24 1 0.06594100 0.85739300 0.84328900 1 O O25 1 0.93405900 0.14260700 0.15671100 1 O O26 1 0.06594100 0.14260700 0.65671100 1 O O27 1 0.93405900 0.85739300 0.34328900 1 O O28 1 0.94561700 0.59003500 0.54690900 1 O O29 1 0.05438300 0.40996500 0.45309100 1 O O30 1 0.94561700 0.40996500 0.95309100 1 O O31 1 0.05438300 0.59003500 0.04690900 1 " 19937,mp-19937,False,0.03440373406249897,-0.13321936437499993,2003,"# generated using pymatgen data_NpSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41747362 _cell_length_b 6.41747362 _cell_length_c 6.37602200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 141.03479043 _symmetry_Int_Tables_number 1 _chemical_formula_structural NpSi _chemical_formula_sum 'Np4 Si4' _cell_volume 165.12922456 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Np Np0 1 0.27237700 0.72762300 0.25000000 1 Np Np1 1 0.72762300 0.27237700 0.75000000 1 Np Np2 1 0.44392700 0.55607300 0.75000000 1 Np Np3 1 0.55607300 0.44392700 0.25000000 1 Si Si4 1 0.09616500 0.90383500 0.55933700 1 Si Si5 1 0.90383500 0.09616500 0.44066300 1 Si Si6 1 0.09616500 0.90383500 0.94066300 1 Si Si7 1 0.90383500 0.09616500 0.05933700 1 " 22479,mp-22479,False,0.0,-1.2533133017857148,2003,"# generated using pymatgen data_Zr4Pd2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.89205162 _cell_length_b 8.89205162 _cell_length_c 8.89205162 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr4Pd2O _chemical_formula_sum 'Zr16 Pd8 O4' _cell_volume 497.15398845 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.31881400 0.68118600 0.31881400 1 Zr Zr1 1 0.93118600 0.56881400 0.93118600 1 Zr Zr2 1 0.68118600 0.31881400 0.68118600 1 Zr Zr3 1 0.68118600 0.31881400 0.31881400 1 Zr Zr4 1 0.31881400 0.68118600 0.68118600 1 Zr Zr5 1 0.62500000 0.12500000 0.12500000 1 Zr Zr6 1 0.93118600 0.93118600 0.56881400 1 Zr Zr7 1 0.68118600 0.68118600 0.31881400 1 Zr Zr8 1 0.12500000 0.62500000 0.12500000 1 Zr Zr9 1 0.12500000 0.12500000 0.62500000 1 Zr Zr10 1 0.31881400 0.31881400 0.68118600 1 Zr Zr11 1 0.12500000 0.12500000 0.12500000 1 Zr Zr12 1 0.56881400 0.56881400 0.93118600 1 Zr Zr13 1 0.56881400 0.93118600 0.93118600 1 Zr Zr14 1 0.93118600 0.56881400 0.56881400 1 Zr Zr15 1 0.56881400 0.93118600 0.56881400 1 Pd Pd16 1 0.26986300 0.91004600 0.91004600 1 Pd Pd17 1 0.91004600 0.91004600 0.91004600 1 Pd Pd18 1 0.91004600 0.91004600 0.26986300 1 Pd Pd19 1 0.33995400 0.98013700 0.33995400 1 Pd Pd20 1 0.33995400 0.33995400 0.33995400 1 Pd Pd21 1 0.98013700 0.33995400 0.33995400 1 Pd Pd22 1 0.33995400 0.33995400 0.98013700 1 Pd Pd23 1 0.91004600 0.26986300 0.91004600 1 O O24 1 0.62500000 0.62500000 0.62500000 1 O O25 1 0.12500000 0.62500000 0.62500000 1 O O26 1 0.62500000 0.62500000 0.12500000 1 O O27 1 0.62500000 0.12500000 0.62500000 1 " 22466,mp-22466,False,0.009615944000000098,-0.26212568333333336,2003,"# generated using pymatgen data_SrIn4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.09360791 _cell_length_b 7.09360791 _cell_length_c 7.09360791 _cell_angle_alpha 139.09732049 _cell_angle_beta 139.09732049 _cell_angle_gamma 59.22648889 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrIn4 _chemical_formula_sum 'Sr1 In4' _cell_volume 151.54672850 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.25000000 0.75000000 0.50000000 1 In In2 1 0.75000000 0.25000000 0.50000000 1 In In3 1 0.38585200 0.38585200 0.00000000 1 In In4 1 0.61414800 0.61414800 0.00000000 1 " 20999,mp-20999,False,0.0,-0.9479193840000001,2003,"# generated using pymatgen data_La3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13733000 _cell_length_b 5.13733000 _cell_length_c 5.13733000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3InN _chemical_formula_sum 'La3 In1 N1' _cell_volume 135.58523291 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.00000000 1 La La1 1 0.00000000 0.50000000 0.50000000 1 La La2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 10998,mp-10998,False,0.0,-0.7676536329999998,2003,"# generated using pymatgen data_Yb2Ge2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87360609 _cell_length_b 5.87360609 _cell_length_c 10.31633654 _cell_angle_alpha 62.99144111 _cell_angle_beta 62.99144111 _cell_angle_gamma 43.15752045 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb2Ge2Ir _chemical_formula_sum 'Yb4 Ge4 Ir2' _cell_volume 212.43896228 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.81607300 0.81607300 0.11040500 1 Yb Yb1 1 0.00315000 0.00315000 0.32534400 1 Yb Yb2 1 0.18392700 0.18392700 0.88959500 1 Yb Yb3 1 0.99685000 0.99685000 0.67465600 1 Ge Ge4 1 0.49035800 0.49035800 0.87884900 1 Ge Ge5 1 0.35208900 0.35208900 0.56276300 1 Ge Ge6 1 0.50964200 0.50964200 0.12115100 1 Ge Ge7 1 0.64791100 0.64791100 0.43723700 1 Ir Ir8 1 0.72432300 0.72432300 0.63097000 1 Ir Ir9 1 0.27567700 0.27567700 0.36903000 1 " 19049,mp-19049,False,0.012118834855770366,-2.1505943623076935,2003,"# generated using pymatgen data_BaTeMo2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.58707000 _cell_length_b 5.70228400 _cell_length_c 9.00990686 _cell_angle_alpha 89.55408855 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTeMo2O9 _chemical_formula_sum 'Ba2 Te2 Mo4 O18' _cell_volume 389.78945260 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75303300 0.27914300 0.93448900 1 Ba Ba1 1 0.25303300 0.72085700 0.06551100 1 Te Te2 1 0.98573100 0.60960700 0.58265000 1 Te Te3 1 0.48573100 0.39039300 0.41735000 1 Mo Mo4 1 0.54896800 0.78354600 0.67487800 1 Mo Mo5 1 0.04896800 0.21645400 0.32512200 1 Mo Mo6 1 0.22956500 0.22294300 0.76747900 1 Mo Mo7 1 0.72956500 0.77705700 0.23252100 1 O O8 1 0.52449600 0.71117000 0.86591400 1 O O9 1 0.02449600 0.28883000 0.13408600 1 O O10 1 0.70890900 0.00642000 0.67601000 1 O O11 1 0.20890900 0.99358000 0.32399000 1 O O12 1 0.34969600 0.97566300 0.64315100 1 O O13 1 0.84969600 0.02433700 0.35684900 1 O O14 1 0.38441900 0.23706800 0.91400700 1 O O15 1 0.88441900 0.76293200 0.08599300 1 O O16 1 0.56860800 0.71272200 0.44110100 1 O O17 1 0.06860800 0.28727800 0.55889900 1 O O18 1 0.26491100 0.46594600 0.32913100 1 O O19 1 0.76491100 0.53405400 0.67086900 1 O O20 1 0.40452200 0.45835900 0.62427100 1 O O21 1 0.90452200 0.54164100 0.37572900 1 O O22 1 0.60250100 0.49890100 0.19735000 1 O O23 1 0.10250100 0.50109900 0.80265000 1 O O24 1 0.57459900 0.97958900 0.16005400 1 O O25 1 0.07459900 0.02041100 0.83994600 1 " 10999,mp-10999,False,0.0,-0.9581092750000005,2003,"# generated using pymatgen data_LuGeIr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.25625900 _cell_length_b 6.71772800 _cell_length_c 7.62331200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuGeIr _chemical_formula_sum 'Lu4 Ge4 Ir4' _cell_volume 217.96871177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.75000000 0.51014600 0.80880400 1 Lu Lu1 1 0.25000000 0.98985400 0.30880400 1 Lu Lu2 1 0.75000000 0.01014600 0.69119600 1 Lu Lu3 1 0.25000000 0.48985400 0.19119600 1 Ge Ge4 1 0.25000000 0.71209500 0.61600800 1 Ge Ge5 1 0.25000000 0.21209500 0.88399200 1 Ge Ge6 1 0.75000000 0.28790500 0.38399200 1 Ge Ge7 1 0.75000000 0.78790500 0.11600800 1 Ir Ir8 1 0.25000000 0.83714600 0.93892100 1 Ir Ir9 1 0.25000000 0.33714600 0.56107900 1 Ir Ir10 1 0.75000000 0.66285400 0.43892100 1 Ir Ir11 1 0.75000000 0.16285400 0.06107900 1 " 11000,mp-11000,False,0.030717559270863504,-2.9946631372222217,2003,"# generated using pymatgen data_CaB4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23541700 _cell_length_b 4.41472600 _cell_length_c 10.72126300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaB4O7 _chemical_formula_sum 'Ca2 B8 O14' _cell_volume 200.46837934 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.58663000 0.81039500 0.50000000 1 Ca Ca1 1 0.08663000 0.18960500 0.00000000 1 B B2 1 0.61580800 0.17753800 0.74920500 1 B B3 1 0.11580800 0.82246200 0.75079500 1 B B4 1 0.59130900 0.67296300 0.87930500 1 B B5 1 0.09130900 0.32703700 0.62069500 1 B B6 1 0.09130900 0.32703700 0.37930500 1 B B7 1 0.59130900 0.67296300 0.12069500 1 B B8 1 0.11580800 0.82246200 0.24920500 1 B B9 1 0.61580800 0.17753800 0.25079500 1 O O10 1 0.16717800 0.64662600 0.36110700 1 O O11 1 0.66717800 0.35337400 0.86110700 1 O O12 1 0.16717800 0.64662600 0.63889300 1 O O13 1 0.75304900 0.27344700 0.36601000 1 O O14 1 0.75304900 0.27344700 0.63399000 1 O O15 1 0.25304900 0.72655300 0.86601000 1 O O16 1 0.70118200 0.77833900 0.00000000 1 O O17 1 0.20118200 0.22166100 0.50000000 1 O O18 1 0.75765000 0.86472400 0.77657200 1 O O19 1 0.25765000 0.13527600 0.72342800 1 O O20 1 0.25765000 0.13527600 0.27657200 1 O O21 1 0.75765000 0.86472400 0.22342800 1 O O22 1 0.25304900 0.72655300 0.13399000 1 O O23 1 0.66717800 0.35337400 0.13889300 1 " 11098,mp-11098,False,0.0,-0.6866716783333331,2003,"# generated using pymatgen data_YbMgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.18773800 _cell_length_b 7.38986800 _cell_length_c 8.56904900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbMgPd _chemical_formula_sum 'Yb4 Mg4 Pd4' _cell_volume 265.18491156 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.53297100 0.17481800 1 Yb Yb1 1 0.75000000 0.46702900 0.82518200 1 Yb Yb2 1 0.25000000 0.03297100 0.32518200 1 Yb Yb3 1 0.75000000 0.96702900 0.67481800 1 Mg Mg4 1 0.25000000 0.63721300 0.56097900 1 Mg Mg5 1 0.75000000 0.36278700 0.43902100 1 Mg Mg6 1 0.25000000 0.13721300 0.93902100 1 Mg Mg7 1 0.75000000 0.86278700 0.06097900 1 Pd Pd8 1 0.75000000 0.73479100 0.37079600 1 Pd Pd9 1 0.25000000 0.26520900 0.62920400 1 Pd Pd10 1 0.75000000 0.23479100 0.12920400 1 Pd Pd11 1 0.25000000 0.76520900 0.87079600 1 " 11100,mp-11100,False,0.0,-0.3771088542857142,2003,"# generated using pymatgen data_YbIn5Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68710100 _cell_length_b 4.68710100 _cell_length_c 7.55495600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn5Rh _chemical_formula_sum 'Yb1 In5 Rh1' _cell_volume 165.97419212 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.00000000 0.00000000 0.00000000 1 In In1 1 0.50000000 0.50000000 0.00000000 1 In In2 1 0.50000000 0.00000000 0.30000700 1 In In3 1 0.00000000 0.50000000 0.30000700 1 In In4 1 0.50000000 0.00000000 0.69999300 1 In In5 1 0.00000000 0.50000000 0.69999300 1 Rh Rh6 1 0.00000000 0.00000000 0.50000000 1 " 11101,mp-11101,False,0.0,-0.7498014958333327,2003,"# generated using pymatgen data_LuInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.21464800 _cell_length_b 6.92495400 _cell_length_c 8.53950400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LuInRh _chemical_formula_sum 'Lu4 In4 Rh4' _cell_volume 249.23604334 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.25000000 0.03779000 0.17558400 1 Lu Lu1 1 0.75000000 0.96221000 0.82441600 1 Lu Lu2 1 0.25000000 0.53779000 0.32441600 1 Lu Lu3 1 0.75000000 0.46221000 0.67558400 1 In In4 1 0.75000000 0.35608300 0.05922100 1 In In5 1 0.25000000 0.64391700 0.94077900 1 In In6 1 0.75000000 0.85608300 0.44077900 1 In In7 1 0.25000000 0.14391700 0.55922100 1 Rh Rh8 1 0.25000000 0.74185300 0.63194100 1 Rh Rh9 1 0.75000000 0.25814700 0.36805900 1 Rh Rh10 1 0.25000000 0.24185300 0.86805900 1 Rh Rh11 1 0.75000000 0.75814700 0.13194100 1 " 11102,mp-11102,False,0.0,-0.6531823158333333,2003,"# generated using pymatgen data_YbInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.19224200 _cell_length_b 7.22546900 _cell_length_c 8.52988100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbInRh _chemical_formula_sum 'Yb4 In4 Rh4' _cell_volume 258.37789702 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.25000000 0.02830600 0.17624300 1 Yb Yb1 1 0.75000000 0.97169400 0.82375700 1 Yb Yb2 1 0.25000000 0.52830600 0.32375700 1 Yb Yb3 1 0.75000000 0.47169400 0.67624300 1 In In4 1 0.75000000 0.35184800 0.06252700 1 In In5 1 0.25000000 0.64815200 0.93747300 1 In In6 1 0.75000000 0.85184800 0.43747300 1 In In7 1 0.25000000 0.14815200 0.56252700 1 Rh Rh8 1 0.25000000 0.76768400 0.63322800 1 Rh Rh9 1 0.75000000 0.23231600 0.36677200 1 Rh Rh10 1 0.25000000 0.26768400 0.86677200 1 Rh Rh11 1 0.75000000 0.73231600 0.13322800 1 " 11104,mp-11104,False,0.0,-0.7528304144444447,2003,"# generated using pymatgen data_HoInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.51568017 _cell_length_b 7.51568017 _cell_length_c 3.92796000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000147 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoInRh _chemical_formula_sum 'Ho3 In3 Rh3' _cell_volume 192.14728940 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.00000000 0.40597200 0.50000000 1 Ho Ho1 1 0.59402800 0.59402800 0.50000000 1 Ho Ho2 1 0.40597200 0.00000000 0.50000000 1 In In3 1 0.25757300 0.25757300 0.00000000 1 In In4 1 0.00000000 0.74242700 0.00000000 1 In In5 1 0.74242700 0.00000000 0.00000000 1 Rh Rh6 1 0.33333300 0.66666700 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.50000000 1 Rh Rh8 1 0.66666700 0.33333300 0.00000000 1 " 11108,mp-11108,False,0.0018785681249999797,-0.6391588154166667,2003,"# generated using pymatgen data_SrP3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90416272 _cell_length_b 5.90416272 _cell_length_c 5.74408801 _cell_angle_alpha 71.89738719 _cell_angle_beta 71.89738719 _cell_angle_gamma 77.02213045 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrP3 _chemical_formula_sum 'Sr2 P6' _cell_volume 179.07639888 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33701000 0.33701000 0.85249300 1 Sr Sr1 1 0.66299000 0.66299000 0.14750700 1 P P2 1 0.01140300 0.01140300 0.69081400 1 P P3 1 0.98859700 0.98859700 0.30918600 1 P P4 1 0.60499000 0.11475900 0.32094000 1 P P5 1 0.88524100 0.39501000 0.67906000 1 P P6 1 0.39501000 0.88524100 0.67906000 1 P P7 1 0.11475900 0.60499000 0.32094000 1 " 1194016,mp-1194016,False,0.9221813893888902,-1.1630441910000011,2003,"# generated using pymatgen data_ZrGe3N2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38138481 _cell_length_b 7.38138481 _cell_length_c 10.69918400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000730 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrGe3N2O9 _chemical_formula_sum 'Zr2 Ge6 N4 O18' _cell_volume 504.84371072 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.50000000 1 Zr Zr1 1 0.00000000 0.00000000 0.00000000 1 Ge Ge2 1 0.26302500 0.38939200 0.75000000 1 Ge Ge3 1 0.61060800 0.87363300 0.75000000 1 Ge Ge4 1 0.12636700 0.73697500 0.75000000 1 Ge Ge5 1 0.73697500 0.61060800 0.25000000 1 Ge Ge6 1 0.38939200 0.12636700 0.25000000 1 Ge Ge7 1 0.87363300 0.26302500 0.25000000 1 N N8 1 0.66666700 0.33333300 0.55596700 1 N N9 1 0.33333300 0.66666700 0.05596700 1 N N10 1 0.33333300 0.66666700 0.44403300 1 N N11 1 0.66666700 0.33333300 0.94403300 1 O O12 1 0.22219600 0.23382900 0.61767500 1 O O13 1 0.76617100 0.98836700 0.61767500 1 O O14 1 0.01163300 0.77780400 0.61767500 1 O O15 1 0.77780400 0.76617100 0.11767500 1 O O16 1 0.23382900 0.01163300 0.11767500 1 O O17 1 0.98836700 0.22219600 0.11767500 1 O O18 1 0.77780400 0.76617100 0.38232500 1 O O19 1 0.23382900 0.01163300 0.38232500 1 O O20 1 0.98836700 0.22219600 0.38232500 1 O O21 1 0.22219600 0.23382900 0.88232500 1 O O22 1 0.76617100 0.98836700 0.88232500 1 O O23 1 0.01163300 0.77780400 0.88232500 1 O O24 1 0.52323300 0.60055900 0.75000000 1 O O25 1 0.39944100 0.92267400 0.75000000 1 O O26 1 0.07732600 0.47676700 0.75000000 1 O O27 1 0.47676700 0.39944100 0.25000000 1 O O28 1 0.60055900 0.07732600 0.25000000 1 O O29 1 0.92267400 0.52323300 0.25000000 1 " 11113,mp-11113,False,0.0,-0.8317303677777789,2003,"# generated using pymatgen data_TiTeAs _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.18995508 _cell_length_b 7.18995508 _cell_length_c 7.18995508 _cell_angle_alpha 151.01511166 _cell_angle_beta 136.71563454 _cell_angle_gamma 52.93595080 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiTeAs _chemical_formula_sum 'Ti2 Te2 As2' _cell_volume 122.83730015 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.88177800 0.38177800 0.50000000 1 Ti Ti1 1 0.11822200 0.61822200 0.50000000 1 Te Te2 1 0.70948100 0.70948100 0.00000000 1 Te Te3 1 0.29051900 0.29051900 0.00000000 1 As As4 1 0.74886000 0.00000000 0.74886000 1 As As5 1 0.25114000 0.00000000 0.25114000 1 " 19105,mp-19105,False,0.0322399224374994,-1.6181608480818968,2003,"# generated using pymatgen data_Na3MoNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70763600 _cell_length_b 6.29386000 _cell_length_c 7.35565000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3MoNO3 _chemical_formula_sum 'Na6 Mo2 N2 O6' _cell_volume 264.23747037 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.51221300 0.83533500 0.00000000 1 Na Na1 1 0.51016900 0.32831700 0.74457800 1 Na Na2 1 0.51016900 0.32831700 0.25542200 1 Na Na3 1 0.01016900 0.67168300 0.24457800 1 Na Na4 1 0.01221300 0.16466500 0.50000000 1 Na Na5 1 0.01016900 0.67168300 0.75542200 1 Mo Mo6 1 0.50259900 0.82714500 0.50000000 1 Mo Mo7 1 0.00259900 0.17285500 0.00000000 1 N N8 1 0.69570500 0.17627500 0.00000000 1 N N9 1 0.19570500 0.82372500 0.50000000 1 O O10 1 0.60348000 0.68646400 0.29075500 1 O O11 1 0.10348000 0.31353600 0.20924500 1 O O12 1 0.10348000 0.31353600 0.79075500 1 O O13 1 0.60348000 0.68646400 0.70924500 1 O O14 1 0.10128500 0.89046600 0.00000000 1 O O15 1 0.60128500 0.10953400 0.50000000 1 " 11114,mp-11114,False,0.0,-0.7180564805898442,2003,"# generated using pymatgen data_KCuPdSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40717300 _cell_length_b 6.27905300 _cell_length_c 9.10410730 _cell_angle_alpha 76.67054490 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCuPdSe5 _chemical_formula_sum 'K2 Cu2 Pd2 Se10' _cell_volume 412.02525610 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.25791200 0.95370800 1 K K1 1 0.75000000 0.74208800 0.04629200 1 Cu Cu2 1 0.75000000 0.88168300 0.60832800 1 Cu Cu3 1 0.25000000 0.11831700 0.39167200 1 Pd Pd4 1 0.50000000 0.50000000 0.50000000 1 Pd Pd5 1 0.00000000 0.50000000 0.50000000 1 Se Se6 1 0.75000000 0.26865100 0.63522400 1 Se Se7 1 0.25000000 0.73134900 0.36477600 1 Se Se8 1 0.75000000 0.28770000 0.89413700 1 Se Se9 1 0.25000000 0.71230000 0.10586300 1 Se Se10 1 0.25000000 0.95908800 0.65808400 1 Se Se11 1 0.75000000 0.04091200 0.34191600 1 Se Se12 1 0.01046800 0.68189100 0.71639200 1 Se Se13 1 0.51046800 0.31810900 0.28360800 1 Se Se14 1 0.98953200 0.31810900 0.28360800 1 Se Se15 1 0.48953200 0.68189100 0.71639200 1 " 1079919,mp-1079919,False,0.40261064955045134,0.393674400517241,2003,"# generated using pymatgen data_Mg3Mn _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72515400 _cell_length_b 4.73295000 _cell_length_c 8.67221836 _cell_angle_alpha 76.14469860 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Mn _chemical_formula_sum 'Mg6 Mn2' _cell_volume 188.30168164 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.25000000 0.94260600 0.63407700 1 Mg Mg1 1 0.75000000 0.05739400 0.36592300 1 Mg Mg2 1 0.25000000 0.54098900 0.38105500 1 Mg Mg3 1 0.75000000 0.45901100 0.61894500 1 Mg Mg4 1 0.25000000 0.76542500 0.00557600 1 Mg Mg5 1 0.75000000 0.23457500 0.99442400 1 Mn Mn6 1 0.25000000 0.36272400 0.80524900 1 Mn Mn7 1 0.75000000 0.63727600 0.19475100 1 " 11115,mp-11115,False,0.0,-0.7226800792773438,2003,"# generated using pymatgen data_RbCuPdSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42394000 _cell_length_b 6.37993700 _cell_length_c 9.30308746 _cell_angle_alpha 76.96642378 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCuPdSe5 _chemical_formula_sum 'Rb2 Cu2 Pd2 Se10' _cell_volume 429.28236213 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.74623900 0.05105200 1 Rb Rb1 1 0.25000000 0.25376100 0.94894800 1 Cu Cu2 1 0.75000000 0.88963600 0.60919400 1 Cu Cu3 1 0.25000000 0.11036400 0.39080600 1 Pd Pd4 1 0.50000000 0.50000000 0.50000000 1 Pd Pd5 1 0.00000000 0.50000000 0.50000000 1 Se Se6 1 0.25000000 0.95521600 0.65157100 1 Se Se7 1 0.99116100 0.31373500 0.29109800 1 Se Se8 1 0.75000000 0.27352900 0.63274300 1 Se Se9 1 0.25000000 0.72647100 0.36725700 1 Se Se10 1 0.50883900 0.31373500 0.29109800 1 Se Se11 1 0.25000000 0.70072400 0.11547100 1 Se Se12 1 0.75000000 0.29927600 0.88452900 1 Se Se13 1 0.75000000 0.04478400 0.34842900 1 Se Se14 1 0.00883900 0.68626500 0.70890200 1 Se Se15 1 0.49116100 0.68626500 0.70890200 1 " 11116,mp-11116,False,0.0,-1.5960111044381584,2003,"# generated using pymatgen data_CsYCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46932576 _cell_length_b 8.46932576 _cell_length_c 11.22843500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.52977012 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsYCdSe3 _chemical_formula_sum 'Cs2 Y2 Cd2 Se6' _cell_volume 396.23847646 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74418400 0.25581600 0.25000000 1 Cs Cs1 1 0.25581600 0.74418400 0.75000000 1 Y Y2 1 0.00000000 0.00000000 0.50000000 1 Y Y3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.46057500 0.53942500 0.25000000 1 Cd Cd5 1 0.53942500 0.46057500 0.75000000 1 Se Se6 1 0.06042600 0.93957400 0.25000000 1 Se Se7 1 0.93957400 0.06042600 0.75000000 1 Se Se8 1 0.61684100 0.38315900 0.54533200 1 Se Se9 1 0.61684100 0.38315900 0.95466800 1 Se Se10 1 0.38315900 0.61684100 0.04533200 1 Se Se11 1 0.38315900 0.61684100 0.45466800 1 " 11118,mp-11118,False,0.0,-1.5927409441603804,2003,"# generated using pymatgen data_CsPrCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48594976 _cell_length_b 8.48594976 _cell_length_c 11.55323900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.70878597 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPrCdSe3 _chemical_formula_sum 'Cs2 Pr2 Cd2 Se6' _cell_volume 419.63879690 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74493500 0.25506500 0.25000000 1 Cs Cs1 1 0.25506500 0.74493500 0.75000000 1 Pr Pr2 1 0.00000000 0.00000000 0.50000000 1 Pr Pr3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.53665300 0.46334700 0.75000000 1 Cd Cd5 1 0.46334700 0.53665300 0.25000000 1 Se Se6 1 0.61946500 0.38053500 0.55419600 1 Se Se7 1 0.38053500 0.61946500 0.44580400 1 Se Se8 1 0.38053500 0.61946500 0.05419600 1 Se Se9 1 0.93811700 0.06188300 0.75000000 1 Se Se10 1 0.06188300 0.93811700 0.25000000 1 Se Se11 1 0.61946500 0.38053500 0.94580400 1 " 19114,mp-19114,False,0.0,-2.6081812490000003,2003,"# generated using pymatgen data_Ca2NiWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45414792 _cell_length_b 5.64538800 _cell_length_c 7.78937284 _cell_angle_alpha 89.99876051 _cell_angle_beta 90.53161587 _cell_angle_gamma 90.00052042 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2NiWO6 _chemical_formula_sum 'Ca4 Ni2 W2 O12' _cell_volume 239.83055132 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.98549200 0.05540800 0.25337400 1 Ca Ca1 1 0.51450900 0.55540400 0.24660000 1 Ca Ca2 1 0.01450900 0.94459200 0.74662600 1 Ca Ca3 1 0.48549000 0.44459600 0.75340000 1 Ni Ni4 1 0.00000100 0.50000000 0.50000000 1 Ni Ni5 1 0.50000100 0.00000000 0.00000000 1 W W6 1 0.00000000 0.50000000 0.00000000 1 W W7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.69037700 0.28450400 0.44654600 1 O O9 1 0.80959600 0.78447600 0.05343400 1 O O10 1 0.30962300 0.71549600 0.55345400 1 O O11 1 0.19040400 0.21552400 0.94656600 1 O O12 1 0.21067900 0.19402500 0.54518400 1 O O13 1 0.28928900 0.69406700 0.95483400 1 O O14 1 0.78932100 0.80597500 0.45481500 1 O O15 1 0.71071100 0.30593300 0.04516600 1 O O16 1 0.09552900 0.46805600 0.24126200 1 O O17 1 0.40451500 0.96806900 0.25875200 1 O O18 1 0.59548600 0.03193100 0.74124800 1 O O19 1 0.90447200 0.53194400 0.75873800 1 " 11121,mp-11121,False,0.0,-1.5936069816603808,2003,"# generated using pymatgen data_CsTbCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47331189 _cell_length_b 8.47331189 _cell_length_c 11.23763900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.45998401 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbCdSe3 _chemical_formula_sum 'Cs2 Tb2 Cd2 Se6' _cell_volume 397.79191998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74442200 0.25557800 0.25000000 1 Cs Cs1 1 0.25557800 0.74442200 0.75000000 1 Tb Tb2 1 0.00000000 0.00000000 0.50000000 1 Tb Tb3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.53895500 0.46104500 0.75000000 1 Cd Cd5 1 0.46104500 0.53895500 0.25000000 1 Se Se6 1 0.06064100 0.93935900 0.25000000 1 Se Se7 1 0.93935900 0.06064100 0.75000000 1 Se Se8 1 0.61694600 0.38305400 0.54596400 1 Se Se9 1 0.61694600 0.38305400 0.95403600 1 Se Se10 1 0.38305400 0.61694600 0.04596400 1 Se Se11 1 0.38305400 0.61694600 0.45403600 1 " 11122,mp-11122,False,0.0,-1.5902855074937137,2003,"# generated using pymatgen data_CsDyCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47040954 _cell_length_b 8.47040954 _cell_length_c 11.20570500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.55935005 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDyCdSe3 _chemical_formula_sum 'Cs2 Dy2 Cd2 Se6' _cell_volume 395.17615330 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74407900 0.25592100 0.25000000 1 Cs Cs1 1 0.25592100 0.74407900 0.75000000 1 Dy Dy2 1 0.00000000 0.00000000 0.50000000 1 Dy Dy3 1 0.00000000 0.00000000 0.00000000 1 Cd Cd4 1 0.53977000 0.46023000 0.75000000 1 Cd Cd5 1 0.46023000 0.53977000 0.25000000 1 Se Se6 1 0.06006100 0.93993900 0.25000000 1 Se Se7 1 0.93993900 0.06006100 0.75000000 1 Se Se8 1 0.61680400 0.38319600 0.54479200 1 Se Se9 1 0.61680400 0.38319600 0.95520800 1 Se Se10 1 0.38319600 0.61680400 0.04479200 1 Se Se11 1 0.38319600 0.61680400 0.45520800 1 " 11123,mp-11123,False,0.0,-1.4644298186048257,2003,"# generated using pymatgen data_CsYHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48437232 _cell_length_b 8.48437232 _cell_length_c 11.18974600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.58373087 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsYHgSe3 _chemical_formula_sum 'Cs2 Y2 Hg2 Se6' _cell_volume 395.61686745 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74465700 0.25534300 0.25000000 1 Cs Cs1 1 0.25534300 0.74465700 0.75000000 1 Y Y2 1 0.00000000 0.00000000 0.00000000 1 Y Y3 1 0.00000000 0.00000000 0.50000000 1 Hg Hg4 1 0.45488500 0.54511500 0.25000000 1 Hg Hg5 1 0.54511500 0.45488500 0.75000000 1 Se Se6 1 0.06057400 0.93942600 0.25000000 1 Se Se7 1 0.93942600 0.06057400 0.75000000 1 Se Se8 1 0.61787600 0.38212400 0.54068400 1 Se Se9 1 0.61787600 0.38212400 0.95931600 1 Se Se10 1 0.38212400 0.61787600 0.04068400 1 Se Se11 1 0.38212400 0.61787600 0.45931600 1 " 542314,mp-542314,False,0.010671512890625401,-2.26127719203125,2003,"# generated using pymatgen data_NdCuSO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.94213100 _cell_length_b 3.94213100 _cell_length_c 8.45951700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdCuSO _chemical_formula_sum 'Nd2 Cu2 S2 O2' _cell_volume 131.46425110 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.50000000 0.00000000 0.14572300 1 Nd Nd1 1 0.00000000 0.50000000 0.85427700 1 Cu Cu2 1 0.50000000 0.50000000 0.50000000 1 Cu Cu3 1 0.00000000 0.00000000 0.50000000 1 S S4 1 0.50000000 0.00000000 0.66548300 1 S S5 1 0.00000000 0.50000000 0.33451700 1 O O6 1 0.50000000 0.50000000 0.00000000 1 O O7 1 0.00000000 0.00000000 0.00000000 1 " 11124,mp-11124,False,0.0,-1.5322429299937141,2003,"# generated using pymatgen data_CsLaHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46323972 _cell_length_b 8.46323972 _cell_length_c 11.57093900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.24043232 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLaHgSe3 _chemical_formula_sum 'Cs2 La2 Hg2 Se6' _cell_volume 423.87097950 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25544100 0.74455900 0.75000000 1 Cs Cs1 1 0.74455900 0.25544100 0.25000000 1 La La2 1 0.00000000 0.00000000 0.50000000 1 La La3 1 0.00000000 0.00000000 0.00000000 1 Hg Hg4 1 0.45917300 0.54082700 0.25000000 1 Hg Hg5 1 0.54082700 0.45917300 0.75000000 1 Se Se6 1 0.06254800 0.93745200 0.25000000 1 Se Se7 1 0.93745200 0.06254800 0.75000000 1 Se Se8 1 0.62112300 0.37887700 0.55151100 1 Se Se9 1 0.62112300 0.37887700 0.94848900 1 Se Se10 1 0.37887700 0.62112300 0.05151100 1 Se Se11 1 0.37887700 0.62112300 0.44848900 1 " 11131,mp-11131,False,0.0001449660000272246,-0.7979987577333333,2003,"# generated using pymatgen data_K2Hg3(GeS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55276837 _cell_length_b 6.55276837 _cell_length_c 9.88572211 _cell_angle_alpha 86.47150854 _cell_angle_beta 86.47150854 _cell_angle_gamma 83.26255489 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Hg3(GeS4)2 _chemical_formula_sum 'K2 Hg3 Ge2 S8' _cell_volume 420.11789130 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.93329000 0.63379000 0.23012300 1 K K1 1 0.36621000 0.06671000 0.76987700 1 Hg Hg2 1 0.52408900 0.47591100 0.00000000 1 Hg Hg3 1 0.84314900 0.15685100 0.50000000 1 Hg Hg4 1 0.36005200 0.63994800 0.50000000 1 Ge Ge5 1 0.89532300 0.56982300 0.72523300 1 Ge Ge6 1 0.43017700 0.10467700 0.27476700 1 S S7 1 0.28523900 0.24436100 0.08130800 1 S S8 1 0.75563900 0.71476100 0.91869200 1 S S9 1 0.84095500 0.23588100 0.74127200 1 S S10 1 0.76411900 0.15904500 0.25872800 1 S S11 1 0.39355400 0.76808600 0.26075800 1 S S12 1 0.27032900 0.23004700 0.45839400 1 S S13 1 0.76995300 0.72967100 0.54160600 1 S S14 1 0.23191400 0.60644600 0.73924200 1 " 11132,mp-11132,False,0.006570104999997994,-1.2394258504999993,2003,"# generated using pymatgen data_KPrTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97049500 _cell_length_b 6.97049500 _cell_length_c 9.02564700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPrTe4 _chemical_formula_sum 'K2 Pr2 Te8' _cell_volume 438.53633623 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Pr Pr2 1 0.50000000 0.50000000 0.50000000 1 Pr Pr3 1 0.00000000 0.00000000 0.50000000 1 Te Te4 1 0.35640900 0.85640900 0.28498600 1 Te Te5 1 0.14359100 0.35640900 0.28498600 1 Te Te6 1 0.85640900 0.64359100 0.28498600 1 Te Te7 1 0.35640900 0.14359100 0.71501400 1 Te Te8 1 0.64359100 0.85640900 0.71501400 1 Te Te9 1 0.64359100 0.14359100 0.28498600 1 Te Te10 1 0.85640900 0.35640900 0.71501400 1 Te Te11 1 0.14359100 0.64359100 0.71501400 1 " 11140,mp-11140,False,0.0,-0.7638363364285711,2003,"# generated using pymatgen data_Ho2Sb5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.22632900 _cell_length_b 13.16906600 _cell_length_c 14.64216437 _cell_angle_alpha 77.94338775 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Sb5 _chemical_formula_sum 'Ho8 Sb20' _cell_volume 796.95998370 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.25000000 0.39333500 0.77023000 1 Ho Ho1 1 0.75000000 0.60666500 0.22977000 1 Ho Ho2 1 0.25000000 0.66216300 0.85501400 1 Ho Ho3 1 0.75000000 0.33783700 0.14498600 1 Ho Ho4 1 0.25000000 0.66913900 0.57766100 1 Ho Ho5 1 0.75000000 0.33086100 0.42233900 1 Ho Ho6 1 0.25000000 0.95293100 0.36154100 1 Ho Ho7 1 0.75000000 0.04706900 0.63845900 1 Sb Sb8 1 0.25000000 0.14177600 0.77924600 1 Sb Sb9 1 0.75000000 0.85822400 0.22075400 1 Sb Sb10 1 0.25000000 0.14334000 0.48217100 1 Sb Sb11 1 0.75000000 0.85666000 0.51782900 1 Sb Sb12 1 0.25000000 0.15240700 0.17168300 1 Sb Sb13 1 0.75000000 0.84759300 0.82831700 1 Sb Sb14 1 0.25000000 0.41981600 0.97527000 1 Sb Sb15 1 0.75000000 0.58018400 0.02473000 1 Sb Sb16 1 0.75000000 0.03031800 0.90829100 1 Sb Sb17 1 0.25000000 0.96968200 0.09170900 1 Sb Sb18 1 0.75000000 0.13840100 0.32229300 1 Sb Sb19 1 0.25000000 0.86159900 0.67770700 1 Sb Sb20 1 0.75000000 0.27855700 0.93765900 1 Sb Sb21 1 0.25000000 0.72144300 0.06234100 1 Sb Sb22 1 0.75000000 0.28442300 0.65331500 1 Sb Sb23 1 0.25000000 0.71557700 0.34668500 1 Sb Sb24 1 0.75000000 0.57547400 0.73445100 1 Sb Sb25 1 0.25000000 0.42452600 0.26554900 1 Sb Sb26 1 0.75000000 0.57440700 0.44932700 1 Sb Sb27 1 0.25000000 0.42559300 0.55067300 1 " 542316,mp-542316,False,0.01337104809523737,-0.21013538125000034,2003,"# generated using pymatgen data_Co2Mo3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66791800 _cell_length_b 6.66791800 _cell_length_c 6.66791800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2Mo3N _chemical_formula_sum 'Co8 Mo12 N4' _cell_volume 296.46317206 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.06901000 0.06901000 0.06901000 1 Co Co1 1 0.31901000 0.18099000 0.81901000 1 Co Co2 1 0.81901000 0.31901000 0.18099000 1 Co Co3 1 0.18099000 0.81901000 0.31901000 1 Co Co4 1 0.43099000 0.93099000 0.56901000 1 Co Co5 1 0.56901000 0.43099000 0.93099000 1 Co Co6 1 0.93099000 0.56901000 0.43099000 1 Co Co7 1 0.68099000 0.68099000 0.68099000 1 Mo Mo8 1 0.12500000 0.20140100 0.45140100 1 Mo Mo9 1 0.37500000 0.79859900 0.95140100 1 Mo Mo10 1 0.87500000 0.70140100 0.04859900 1 Mo Mo11 1 0.20140100 0.45140100 0.12500000 1 Mo Mo12 1 0.79859900 0.95140100 0.37500000 1 Mo Mo13 1 0.04859900 0.87500000 0.70140100 1 Mo Mo14 1 0.45140100 0.12500000 0.20140100 1 Mo Mo15 1 0.29859900 0.54859900 0.62500000 1 Mo Mo16 1 0.95140100 0.37500000 0.79859900 1 Mo Mo17 1 0.54859900 0.62500000 0.29859900 1 Mo Mo18 1 0.70140100 0.04859900 0.87500000 1 Mo Mo19 1 0.62500000 0.29859900 0.54859900 1 N N20 1 0.37500000 0.37500000 0.37500000 1 N N21 1 0.62500000 0.87500000 0.12500000 1 N N22 1 0.12500000 0.62500000 0.87500000 1 N N23 1 0.87500000 0.12500000 0.62500000 1 " 11142,mp-11142,False,0.0,-0.19982385904761912,2003,"# generated using pymatgen data_SrCu9Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.18750941 _cell_length_b 8.18750941 _cell_length_c 8.18750941 _cell_angle_alpha 120.26079310 _cell_angle_beta 120.26079310 _cell_angle_gamma 89.54888353 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu9Si4 _chemical_formula_sum 'Sr2 Cu18 Si8' _cell_volume 386.55431585 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.25000000 0.00000000 1 Sr Sr1 1 0.75000000 0.75000000 0.00000000 1 Cu Cu2 1 0.93569000 0.20345300 0.13914300 1 Cu Cu3 1 0.20345300 0.06431000 0.26776300 1 Cu Cu4 1 0.79654700 0.93569000 0.73223700 1 Cu Cu5 1 0.43569000 0.29654700 0.73223700 1 Cu Cu6 1 0.06431000 0.79654700 0.86085700 1 Cu Cu7 1 0.80677800 0.05887100 0.50000000 1 Cu Cu8 1 0.55887100 0.30677800 0.50000000 1 Cu Cu9 1 0.19322200 0.94112900 0.50000000 1 Cu Cu10 1 0.44112900 0.69322200 0.50000000 1 Cu Cu11 1 0.94112900 0.44112900 0.74790600 1 Cu Cu12 1 0.69322200 0.19322200 0.25209400 1 Cu Cu13 1 0.05887100 0.55887100 0.25209400 1 Cu Cu14 1 0.70345300 0.43569000 0.13914300 1 Cu Cu15 1 0.56431000 0.70345300 0.26776300 1 Cu Cu16 1 0.50000000 0.00000000 0.50000000 1 Cu Cu17 1 0.00000000 0.50000000 0.50000000 1 Cu Cu18 1 0.30677800 0.80677800 0.74790600 1 Cu Cu19 1 0.29654700 0.56431000 0.86085700 1 Si Si20 1 0.79187800 0.29187800 0.85157100 1 Si Si21 1 0.55969300 0.05969300 0.85157100 1 Si Si22 1 0.05969300 0.20812200 0.50000000 1 Si Si23 1 0.29187800 0.44030700 0.50000000 1 Si Si24 1 0.94030700 0.79187800 0.50000000 1 Si Si25 1 0.44030700 0.94030700 0.14842900 1 Si Si26 1 0.20812200 0.70812200 0.14842900 1 Si Si27 1 0.70812200 0.55969300 0.50000000 1 " 11143,mp-11143,False,0.0,-0.17118211035714279,2003,"# generated using pymatgen data_BaCu9Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25774206 _cell_length_b 8.25774206 _cell_length_c 8.25774206 _cell_angle_alpha 120.27927229 _cell_angle_beta 120.27927229 _cell_angle_gamma 89.51696302 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCu9Si4 _chemical_formula_sum 'Ba2 Cu18 Si8' _cell_volume 396.47434553 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.75000000 0.00000000 1 Ba Ba1 1 0.25000000 0.25000000 0.00000000 1 Cu Cu2 1 0.43579400 0.70484700 0.14064100 1 Cu Cu3 1 0.70484700 0.56420600 0.26905300 1 Cu Cu4 1 0.29515300 0.43579400 0.73094700 1 Cu Cu5 1 0.93579400 0.79515300 0.73094700 1 Cu Cu6 1 0.56420600 0.29515300 0.85935900 1 Cu Cu7 1 0.30451400 0.55947100 0.50000000 1 Cu Cu8 1 0.05947100 0.80451400 0.50000000 1 Cu Cu9 1 0.69548600 0.44052900 0.50000000 1 Cu Cu10 1 0.94052900 0.19548600 0.50000000 1 Cu Cu11 1 0.44052900 0.94052900 0.74504300 1 Cu Cu12 1 0.19548600 0.69548600 0.25495700 1 Cu Cu13 1 0.55947100 0.05947100 0.25495700 1 Cu Cu14 1 0.20484700 0.93579400 0.14064100 1 Cu Cu15 1 0.06420600 0.20484700 0.26905300 1 Cu Cu16 1 0.00000000 0.50000000 0.50000000 1 Cu Cu17 1 0.50000000 0.00000000 0.50000000 1 Cu Cu18 1 0.80451400 0.30451400 0.74504300 1 Cu Cu19 1 0.79515300 0.06420600 0.85935900 1 Si Si20 1 0.29054400 0.79054400 0.85071900 1 Si Si21 1 0.06017500 0.56017500 0.85071900 1 Si Si22 1 0.56017500 0.70945600 0.50000000 1 Si Si23 1 0.79054400 0.93982500 0.50000000 1 Si Si24 1 0.43982500 0.29054400 0.50000000 1 Si Si25 1 0.93982500 0.43982500 0.14928100 1 Si Si26 1 0.70945600 0.20945600 0.14928100 1 Si Si27 1 0.20945600 0.06017500 0.50000000 1 " 11144,mp-11144,False,0.0,-0.15595211404761905,2003,"# generated using pymatgen data_SrCu9Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.38639317 _cell_length_b 8.38639317 _cell_length_c 8.38639317 _cell_angle_alpha 120.57665762 _cell_angle_beta 120.57665762 _cell_angle_gamma 89.00406830 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCu9Ge4 _chemical_formula_sum 'Sr2 Cu18 Ge8' _cell_volume 413.36864698 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25000000 0.25000000 0.00000000 1 Sr Sr1 1 0.75000000 0.75000000 0.00000000 1 Cu Cu2 1 0.06069500 0.56069500 0.26467500 1 Cu Cu3 1 0.70397900 0.20397900 0.26467500 1 Cu Cu4 1 0.93930500 0.43930500 0.73532500 1 Cu Cu5 1 0.43930500 0.70397900 0.50000000 1 Cu Cu6 1 0.20397900 0.93930500 0.50000000 1 Cu Cu7 1 0.56069500 0.29602100 0.50000000 1 Cu Cu8 1 0.79602100 0.06069500 0.50000000 1 Cu Cu9 1 0.29602100 0.79602100 0.73532500 1 Cu Cu10 1 0.43794600 0.29722900 0.73517600 1 Cu Cu11 1 0.79722900 0.93794600 0.73517600 1 Cu Cu12 1 0.00000000 0.50000000 0.50000000 1 Cu Cu13 1 0.50000000 0.00000000 0.50000000 1 Cu Cu14 1 0.56205400 0.70277100 0.26482400 1 Cu Cu15 1 0.70277100 0.43794600 0.14071700 1 Cu Cu16 1 0.29722900 0.56205400 0.85928300 1 Cu Cu17 1 0.93794600 0.20277100 0.14071700 1 Cu Cu18 1 0.06205400 0.79722900 0.85928300 1 Cu Cu19 1 0.20277100 0.06205400 0.26482400 1 Ge Ge20 1 0.80083800 0.30083800 0.85817200 1 Ge Ge21 1 0.55733400 0.05733400 0.85817200 1 Ge Ge22 1 0.19916200 0.69916200 0.14182800 1 Ge Ge23 1 0.69916200 0.55733400 0.50000000 1 Ge Ge24 1 0.05733400 0.19916200 0.50000000 1 Ge Ge25 1 0.30083800 0.44266600 0.50000000 1 Ge Ge26 1 0.94266600 0.80083800 0.50000000 1 Ge Ge27 1 0.44266600 0.94266600 0.14182800 1 " 558848,mp-558848,False,0.0,-3.0756453011870017,2003,"# generated using pymatgen data_Ba2MnSi2ClO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61307400 _cell_length_b 8.61307800 _cell_length_c 11.02695700 _cell_angle_alpha 89.99999480 _cell_angle_beta 89.99998815 _cell_angle_gamma 90.00011974 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2MnSi2ClO7 _chemical_formula_sum 'Ba8 Mn4 Si8 Cl4 O28' _cell_volume 818.03566715 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.82947400 0.32947600 0.09001800 1 Ba Ba1 1 0.82947600 0.32947400 0.59001700 1 Ba Ba2 1 0.17052600 0.67052500 0.09001800 1 Ba Ba3 1 0.17052400 0.67052600 0.59001700 1 Ba Ba4 1 0.32947500 0.17052600 0.09001800 1 Ba Ba5 1 0.32947400 0.17052400 0.59001800 1 Ba Ba6 1 0.67052500 0.82947400 0.09001700 1 Ba Ba7 1 0.67052500 0.82947600 0.59001700 1 Mn Mn8 1 0.50000400 0.49999800 0.89752400 1 Mn Mn9 1 0.00000000 0.00000300 0.39752700 1 Mn Mn10 1 0.49999700 0.50000500 0.39753000 1 Mn Mn11 1 0.00000100 0.00000000 0.89752900 1 Si Si12 1 0.62942900 0.12942900 0.35107900 1 Si Si13 1 0.62942900 0.12942900 0.85107900 1 Si Si14 1 0.12942900 0.37057100 0.35107900 1 Si Si15 1 0.12942900 0.37057000 0.85107900 1 Si Si16 1 0.87057100 0.62942900 0.35107900 1 Si Si17 1 0.87057100 0.62942900 0.85107900 1 Si Si18 1 0.37057100 0.87057100 0.35107900 1 Si Si19 1 0.37057100 0.87057100 0.85107900 1 Cl Cl20 1 0.00000000 0.00000000 0.16461200 1 Cl Cl21 1 0.00000000 0.00000000 0.66461300 1 Cl Cl22 1 0.50000000 0.50000000 0.16461500 1 Cl Cl23 1 0.50000000 0.50000000 0.66461300 1 O O24 1 0.50000000 0.00000000 0.40575200 1 O O25 1 0.49999900 0.00000000 0.90575200 1 O O26 1 0.00000000 0.50000000 0.40575100 1 O O27 1 0.00000000 0.49999900 0.90575200 1 O O28 1 0.12949000 0.37051000 0.20524400 1 O O29 1 0.12949100 0.37050900 0.70524300 1 O O30 1 0.62949100 0.12949000 0.20524400 1 O O31 1 0.62949000 0.12949000 0.70524400 1 O O32 1 0.37050900 0.87051000 0.20524400 1 O O33 1 0.37050900 0.87050900 0.70524400 1 O O34 1 0.87050900 0.62949000 0.20524400 1 O O35 1 0.87050900 0.62949000 0.70524400 1 O O36 1 0.79204900 0.07949900 0.41942400 1 O O37 1 0.79205000 0.07949900 0.91942500 1 O O38 1 0.57949900 0.29204900 0.41942500 1 O O39 1 0.57949900 0.29205000 0.91942300 1 O O40 1 0.07949900 0.20795000 0.41942300 1 O O41 1 0.07949800 0.20795000 0.91942500 1 O O42 1 0.70795000 0.57949800 0.41942400 1 O O43 1 0.70794900 0.57949800 0.91942400 1 O O44 1 0.29204900 0.42050100 0.41942500 1 O O45 1 0.29205000 0.42050100 0.91942300 1 O O46 1 0.42050200 0.70795000 0.41942500 1 O O47 1 0.42050200 0.70795000 0.91942300 1 O O48 1 0.20795100 0.92050100 0.41942300 1 O O49 1 0.20795000 0.92050100 0.91942500 1 O O50 1 0.92050200 0.79204900 0.41942400 1 O O51 1 0.92050000 0.79205000 0.91942600 1 " 582406,mp-582406,False,0.0,-0.39763798318181837,2003,"# generated using pymatgen data_Gd2(Zn2Ge)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63156957 _cell_length_b 7.63156957 _cell_length_c 4.05307300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999632 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2(Zn2Ge)3 _chemical_formula_sum 'Gd2 Zn6 Ge3' _cell_volume 204.42914373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.66666700 0.33333300 0.00000000 1 Gd Gd1 1 0.33333300 0.66666700 0.00000000 1 Zn Zn2 1 0.28594200 0.28594200 0.50000000 1 Zn Zn3 1 0.19094000 0.00000000 0.00000000 1 Zn Zn4 1 0.71405800 0.00000000 0.50000000 1 Zn Zn5 1 0.00000000 0.19094000 0.00000000 1 Zn Zn6 1 0.80906000 0.80906000 0.00000000 1 Zn Zn7 1 0.00000000 0.71405800 0.50000000 1 Ge Ge8 1 0.38702700 0.00000000 0.50000000 1 Ge Ge9 1 0.61297300 0.61297300 0.50000000 1 Ge Ge10 1 0.00000000 0.38702700 0.50000000 1 " 558875,mp-558875,False,0.0,-2.248374806666666,2003,"# generated using pymatgen data_HoTe2ClO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66287600 _cell_length_b 8.01516234 _cell_length_c 10.41224444 _cell_angle_alpha 100.79589846 _cell_angle_beta 99.18848336 _cell_angle_gamma 91.96897774 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoTe2ClO5 _chemical_formula_sum 'Ho4 Te8 Cl4 O20' _cell_volume 618.76849557 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.26199000 0.51193300 0.05272200 1 Ho Ho1 1 0.75464300 0.00699500 0.02037900 1 Ho Ho2 1 0.73801000 0.48806700 0.94727800 1 Ho Ho3 1 0.24535700 0.99300500 0.97962100 1 Te Te4 1 0.05490300 0.24475100 0.74171900 1 Te Te5 1 0.94509700 0.75524900 0.25828100 1 Te Te6 1 0.32882900 0.62298100 0.74059800 1 Te Te7 1 0.50357100 0.07614100 0.73764400 1 Te Te8 1 0.12340900 0.20754800 0.26276300 1 Te Te9 1 0.67117100 0.37701900 0.25940200 1 Te Te10 1 0.49642900 0.92385900 0.26235600 1 Te Te11 1 0.87659100 0.79245200 0.73723700 1 Cl Cl12 1 0.67013400 0.42550500 0.66144000 1 Cl Cl13 1 0.32986600 0.57449500 0.33856000 1 Cl Cl14 1 0.83708500 0.10705800 0.41689900 1 Cl Cl15 1 0.16291500 0.89294200 0.58310100 1 O O16 1 0.82538500 0.58698500 0.34016500 1 O O17 1 0.43894600 0.54492400 0.89224700 1 O O18 1 0.78490800 0.74361800 0.88772900 1 O O19 1 0.67172300 0.91369800 0.66323400 1 O O20 1 0.56105400 0.45507600 0.10775300 1 O O21 1 0.27521500 0.19584300 0.84332700 1 O O22 1 0.72478500 0.80415700 0.15667300 1 O O23 1 0.98796900 0.59796200 0.10883400 1 O O24 1 0.84518200 0.27529300 0.15830500 1 O O25 1 0.66783300 0.20263400 0.88492000 1 O O26 1 0.01203100 0.40203800 0.89116600 1 O O27 1 0.17461500 0.41301500 0.65983500 1 O O28 1 0.32827700 0.08630200 0.33676600 1 O O29 1 0.53319500 0.07662100 0.14238400 1 O O30 1 0.97013200 0.00680300 0.85577900 1 O O31 1 0.46680500 0.92337900 0.85761600 1 O O32 1 0.21509200 0.25638200 0.11227100 1 O O33 1 0.15481800 0.72470700 0.84169500 1 O O34 1 0.33216700 0.79736600 0.11508000 1 O O35 1 0.02986800 0.99319700 0.14422100 1 " 1190609,mp-1190609,False,0.05939107750000083,-2.420884620833334,2003,"# generated using pymatgen data_VO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.06062600 _cell_length_b 8.74594000 _cell_length_c 10.36555700 _cell_angle_alpha 89.99974184 _cell_angle_beta 89.99995917 _cell_angle_gamma 90.00000655 _symmetry_Int_Tables_number 1 _chemical_formula_structural VO2 _chemical_formula_sum 'V8 O16' _cell_volume 277.46576213 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.74999200 0.57089700 0.39227200 1 V V1 1 0.24999900 0.42910100 0.60772900 1 V V2 1 0.24999800 0.92909300 0.89227200 1 V V3 1 0.74999600 0.07090400 0.10772900 1 V V4 1 0.25000500 0.93042300 0.39133800 1 V V5 1 0.74999700 0.06957700 0.60866600 1 V V6 1 0.75000400 0.56958000 0.89132800 1 V V7 1 0.25000700 0.43042100 0.10866100 1 O O8 1 0.24999700 0.71088800 0.36120300 1 O O9 1 0.75000100 0.28911400 0.63879800 1 O O10 1 0.75000000 0.78911400 0.86120500 1 O O11 1 0.25000100 0.21088600 0.13879800 1 O O12 1 0.24999900 0.61109900 0.01609500 1 O O13 1 0.75000400 0.38890400 0.98390400 1 O O14 1 0.75000300 0.88889900 0.51609900 1 O O15 1 0.24999800 0.11110100 0.48390600 1 O O16 1 0.75000000 0.98217100 0.27932900 1 O O17 1 0.25000000 0.01783000 0.72067000 1 O O18 1 0.25000100 0.51782900 0.77932700 1 O O19 1 0.75000300 0.48217100 0.22067000 1 O O20 1 0.24999800 0.92469900 0.07057800 1 O O21 1 0.74999900 0.07530000 0.92942200 1 O O22 1 0.74999800 0.57530100 0.57058000 1 O O23 1 0.25000000 0.42469900 0.42942000 1 " 552234,mp-552234,False,0.0,-2.3376762058333336,2003,"# generated using pymatgen data_SrBiBrO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21026401 _cell_length_b 7.21026401 _cell_length_c 5.73557000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 132.04828187 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBiBrO2 _chemical_formula_sum 'Sr2 Bi2 Br2 O4' _cell_volume 221.42292126 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.89904200 0.10095800 0.75000000 1 Sr Sr1 1 0.10095800 0.89904200 0.25000000 1 Bi Bi2 1 0.42237800 0.57762200 0.25000000 1 Bi Bi3 1 0.57762200 0.42237800 0.75000000 1 Br Br4 1 0.24536200 0.75463800 0.75000000 1 Br Br5 1 0.75463800 0.24536200 0.25000000 1 O O6 1 0.73387300 0.73387300 0.50000000 1 O O7 1 0.26612700 0.26612700 0.00000000 1 O O8 1 0.26612700 0.26612700 0.50000000 1 O O9 1 0.73387300 0.73387300 0.00000000 1 " 11006,mp-11006,False,0.0,-1.4750669770416671,2003,"# generated using pymatgen data_BaPS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92195300 _cell_length_b 6.85668000 _cell_length_c 12.01375487 _cell_angle_alpha 56.65470227 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPS3 _chemical_formula_sum 'Ba4 P4 S12' _cell_volume 545.13663314 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.89768700 0.70358100 0.75356300 1 Ba Ba1 1 0.39768700 0.29641900 0.74643700 1 Ba Ba2 1 0.10231300 0.29641900 0.24643700 1 Ba Ba3 1 0.60231300 0.70358100 0.25356300 1 P P4 1 0.89150700 0.38520800 0.56252700 1 P P5 1 0.39150700 0.61479200 0.93747300 1 P P6 1 0.10849300 0.61479200 0.43747300 1 P P7 1 0.60849300 0.38520800 0.06252700 1 S S8 1 0.51778600 0.17739800 0.25059900 1 S S9 1 0.01778600 0.82260200 0.24940100 1 S S10 1 0.48221400 0.82260200 0.74940100 1 S S11 1 0.98221400 0.17739800 0.75059900 1 S S12 1 0.68861800 0.21674000 0.97589000 1 S S13 1 0.18861800 0.78326000 0.52411000 1 S S14 1 0.31138200 0.78326000 0.02411000 1 S S15 1 0.81138200 0.21674000 0.47589000 1 S S16 1 0.78860900 0.61287900 0.04601100 1 S S17 1 0.28860900 0.38712100 0.45398900 1 S S18 1 0.21139100 0.38712100 0.95398900 1 S S19 1 0.71139100 0.61287900 0.54601100 1 " 542219,mp-542219,False,0.005806453333356387,-3.6752871579629627,2003,"# generated using pymatgen data_Li2ZrF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03586400 _cell_length_b 7.55354400 _cell_length_c 11.15265309 _cell_angle_alpha 72.97571200 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2ZrF6 _chemical_formula_sum 'Li8 Zr4 F24' _cell_volume 405.64202105 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.49304900 0.41035500 0.69320000 1 Li Li1 1 0.99304900 0.58964500 0.80680000 1 Li Li2 1 0.50695100 0.58964500 0.30680000 1 Li Li3 1 0.00695100 0.41035500 0.19320000 1 Li Li4 1 0.02627100 0.03836900 0.83683200 1 Li Li5 1 0.52627100 0.96163100 0.66316800 1 Li Li6 1 0.97372900 0.96163100 0.16316800 1 Li Li7 1 0.47372900 0.03836900 0.33683200 1 Zr Zr8 1 0.48729200 0.25388300 0.99903100 1 Zr Zr9 1 0.98729200 0.74611700 0.50096900 1 Zr Zr10 1 0.51270800 0.74611700 0.00096900 1 Zr Zr11 1 0.01270800 0.25388300 0.49903100 1 F F12 1 0.81083500 0.45529300 0.57038000 1 F F13 1 0.31083500 0.54470700 0.92962000 1 F F14 1 0.18916500 0.54470700 0.42962000 1 F F15 1 0.68916500 0.45529300 0.07038000 1 F F16 1 0.64204600 0.10373100 0.17279900 1 F F17 1 0.14204600 0.89626900 0.32720100 1 F F18 1 0.35795400 0.89626900 0.82720100 1 F F19 1 0.85795400 0.10373100 0.67279900 1 F F20 1 0.77676100 0.04772300 0.45360700 1 F F21 1 0.27676100 0.95227700 0.04639300 1 F F22 1 0.22323900 0.95227700 0.54639300 1 F F23 1 0.72323900 0.04772300 0.95360700 1 F F24 1 0.78254900 0.40003000 0.34400500 1 F F25 1 0.28254900 0.59997000 0.15599500 1 F F26 1 0.21745100 0.59997000 0.65599500 1 F F27 1 0.71745100 0.40003000 0.84400500 1 F F28 1 0.35001700 0.24526100 0.60297500 1 F F29 1 0.85001700 0.75473900 0.89702500 1 F F30 1 0.64998300 0.75473900 0.39702500 1 F F31 1 0.14998300 0.24526100 0.10297500 1 F F32 1 0.25148700 0.24889700 0.35071000 1 F F33 1 0.75148700 0.75110300 0.14929000 1 F F34 1 0.74851300 0.75110300 0.64929000 1 F F35 1 0.24851300 0.24889700 0.85071000 1 " 980938,mp-980938,False,0.021314083999999234,-0.31447448199999994,2003,"# generated using pymatgen data_Tb3Al2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28120800 _cell_length_b 8.28120800 _cell_length_c 7.60762000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3Al2 _chemical_formula_sum 'Tb12 Al8' _cell_volume 521.71845259 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.70203200 0.70203200 0.00000000 1 Tb Tb1 1 0.29796800 0.29796800 0.00000000 1 Tb Tb2 1 0.79796800 0.20203200 0.50000000 1 Tb Tb3 1 0.20203200 0.79796800 0.50000000 1 Tb Tb4 1 0.00000000 0.50000000 0.25000000 1 Tb Tb5 1 0.50000000 0.00000000 0.25000000 1 Tb Tb6 1 0.50000000 0.00000000 0.75000000 1 Tb Tb7 1 0.00000000 0.50000000 0.75000000 1 Tb Tb8 1 0.64989500 0.64989500 0.50000000 1 Tb Tb9 1 0.35010500 0.35010500 0.50000000 1 Tb Tb10 1 0.85010500 0.14989500 0.00000000 1 Tb Tb11 1 0.14989500 0.85010500 0.00000000 1 Al Al12 1 0.88114800 0.88114800 0.30638600 1 Al Al13 1 0.11885200 0.11885200 0.30638600 1 Al Al14 1 0.61885200 0.38114800 0.19361400 1 Al Al15 1 0.38114800 0.61885200 0.19361400 1 Al Al16 1 0.11885200 0.11885200 0.69361400 1 Al Al17 1 0.88114800 0.88114800 0.69361400 1 Al Al18 1 0.61885200 0.38114800 0.80638600 1 Al Al19 1 0.38114800 0.61885200 0.80638600 1 " 542220,mp-542220,False,0.0,-0.22787804636494258,2003,"# generated using pymatgen data_Cs3As _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.04293231 _cell_length_b 11.04293231 _cell_length_c 11.43034800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000185 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3As _chemical_formula_sum 'Cs18 As6' _cell_volume 1207.14348946 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.63077300 0.00000000 0.51137300 1 Cs Cs1 1 0.63077300 0.63077300 0.01137300 1 Cs Cs2 1 0.00000000 0.36922700 0.01137300 1 Cs Cs3 1 0.00000000 0.63077300 0.51137300 1 Cs Cs4 1 0.36922700 0.36922700 0.51137300 1 Cs Cs5 1 0.36922700 0.00000000 0.01137300 1 Cs Cs6 1 0.70731500 0.00000000 0.17773900 1 Cs Cs7 1 0.70731500 0.70731500 0.67773900 1 Cs Cs8 1 0.00000000 0.29268500 0.67773900 1 Cs Cs9 1 0.00000000 0.70731500 0.17773900 1 Cs Cs10 1 0.29268500 0.29268500 0.17773900 1 Cs Cs11 1 0.29268500 0.00000000 0.67773900 1 Cs Cs12 1 0.00000000 0.00000000 0.41762900 1 Cs Cs13 1 0.00000000 0.00000000 0.91762900 1 Cs Cs14 1 0.66666700 0.33333300 0.29797200 1 Cs Cs15 1 0.33333300 0.66666700 0.79797200 1 Cs Cs16 1 0.66666700 0.33333300 0.79797200 1 Cs Cs17 1 0.33333300 0.66666700 0.29797200 1 As As18 1 0.00000000 0.32806900 0.34436300 1 As As19 1 0.67193100 0.00000000 0.84436300 1 As As20 1 0.32806900 0.32806900 0.84436300 1 As As21 1 0.67193100 0.67193100 0.34436300 1 As As22 1 0.32806900 0.00000000 0.34436300 1 As As23 1 0.00000000 0.67193100 0.84436300 1 " 542237,mp-542237,False,0.0,-2.7751119390740744,2003,"# generated using pymatgen data_SmP4HO12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28343300 _cell_length_b 8.74468760 _cell_length_c 8.99975908 _cell_angle_alpha 99.46927301 _cell_angle_beta 112.32899943 _cell_angle_gamma 105.93686844 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmP4HO12 _chemical_formula_sum 'Sm2 P8 H2 O24' _cell_volume 486.00132340 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.09363500 0.26720200 0.25841600 1 Sm Sm1 1 0.90636500 0.73279800 0.74158400 1 P P2 1 0.61330600 0.28943400 0.58015500 1 P P3 1 0.38669400 0.71056600 0.41984500 1 P P4 1 0.06707600 0.37771600 0.65592400 1 P P5 1 0.93292400 0.62228400 0.34407600 1 P P6 1 0.20997300 0.18576400 0.89446000 1 P P7 1 0.79002700 0.81423600 0.10554000 1 P P8 1 0.57958800 0.13433400 0.85010600 1 P P9 1 0.42041200 0.86566600 0.14989400 1 H H10 1 0.49997900 0.86884200 0.74216900 1 H H11 1 0.50002100 0.13115800 0.25783100 1 O O12 1 0.67514000 0.46181000 0.68837000 1 O O13 1 0.32486000 0.53819000 0.31163000 1 O O14 1 0.43940100 0.22781500 0.40139800 1 O O15 1 0.56059900 0.77218500 0.59860200 1 O O16 1 0.54342200 0.15312200 0.66940000 1 O O17 1 0.45657800 0.84687800 0.33060000 1 O O18 1 0.81661200 0.25805400 0.57037900 1 O O19 1 0.18338800 0.74194600 0.42962100 1 O O20 1 0.09397700 0.55793400 0.70125700 1 O O21 1 0.90602300 0.44206600 0.29874300 1 O O22 1 0.15762400 0.31501600 0.54518000 1 O O23 1 0.84237600 0.68498400 0.45482000 1 O O24 1 0.15977700 0.33753600 0.83235900 1 O O25 1 0.84022300 0.66246400 0.16764100 1 O O26 1 0.06042400 0.01855900 0.76863200 1 O O27 1 0.93957600 0.98144100 0.23136800 1 O O28 1 0.23570900 0.21741700 0.07055900 1 O O29 1 0.76429100 0.78258300 0.92944100 1 O O30 1 0.44832600 0.22619700 0.90680700 1 O O31 1 0.55167400 0.77380300 0.09319300 1 O O32 1 0.80768400 0.20500700 0.97711800 1 O O33 1 0.19231600 0.79499300 0.02288200 1 O O34 1 0.45751900 0.94447400 0.81030900 1 O O35 1 0.54248100 0.05552600 0.18969100 1 " 6606,mp-6606,False,0.0012320806730876654,-1.4469194887179482,2003,"# generated using pymatgen data_SrYSi4N7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06146913 _cell_length_b 6.06146913 _cell_length_c 9.88814400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999051 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrYSi4N7 _chemical_formula_sum 'Sr2 Y2 Si8 N14' _cell_volume 314.63081198 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.66666700 0.33333300 0.58140800 1 Sr Sr1 1 0.33333300 0.66666700 0.08140800 1 Y Y2 1 0.66666700 0.33333300 0.95053300 1 Y Y3 1 0.33333300 0.66666700 0.45053300 1 Si Si4 1 0.17397600 0.34795100 0.75984900 1 Si Si5 1 0.82602400 0.17397600 0.25984900 1 Si Si6 1 0.34795100 0.17397600 0.25984900 1 Si Si7 1 0.65204900 0.82602400 0.75984900 1 Si Si8 1 0.17397600 0.82602400 0.75984900 1 Si Si9 1 0.82602400 0.65204900 0.25984900 1 Si Si10 1 0.00000000 0.00000000 0.02746500 1 Si Si11 1 0.00000000 0.00000000 0.52746500 1 N N12 1 0.00000000 0.00000000 0.83670000 1 N N13 1 0.00000000 0.00000000 0.33670000 1 N N14 1 0.84710300 0.69420600 0.08728900 1 N N15 1 0.15289700 0.84710300 0.58728900 1 N N16 1 0.69420600 0.84710300 0.58728900 1 N N17 1 0.30579400 0.15289700 0.08728900 1 N N18 1 0.84710300 0.15289700 0.08728900 1 N N19 1 0.15289700 0.30579400 0.58728900 1 N N20 1 0.48844200 0.51155800 0.81176700 1 N N21 1 0.97688500 0.48844200 0.31176700 1 N N22 1 0.51155800 0.02311500 0.31176700 1 N N23 1 0.48844200 0.97688500 0.81176700 1 N N24 1 0.51155800 0.48844200 0.31176700 1 N N25 1 0.02311500 0.51155800 0.81176700 1 " 11007,mp-11007,False,0.0,-1.169126768072917,2003,"# generated using pymatgen data_CaPSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60847300 _cell_length_b 6.96027900 _cell_length_c 11.73487260 _cell_angle_alpha 55.88788321 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaPSe3 _chemical_formula_sum 'Ca4 P4 Se12' _cell_volume 514.52006547 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.38525700 0.28431900 0.75275200 1 Ca Ca1 1 0.11474300 0.28431900 0.25275200 1 Ca Ca2 1 0.88525700 0.71568100 0.74724800 1 Ca Ca3 1 0.61474300 0.71568100 0.24724800 1 P P4 1 0.89328200 0.37167500 0.56404700 1 P P5 1 0.10671800 0.62832500 0.43595300 1 P P6 1 0.39328200 0.62832500 0.93595300 1 P P7 1 0.60671800 0.37167500 0.06404700 1 Se Se8 1 0.01229400 0.11153100 0.76551600 1 Se Se9 1 0.20377400 0.77309600 0.55083900 1 Se Se10 1 0.70377400 0.22690400 0.94916100 1 Se Se11 1 0.79622600 0.22690400 0.44916100 1 Se Se12 1 0.81086500 0.59729100 0.06428800 1 Se Se13 1 0.31086500 0.40270900 0.43571200 1 Se Se14 1 0.18913500 0.40270900 0.93571200 1 Se Se15 1 0.68913500 0.59729100 0.56428800 1 Se Se16 1 0.51229400 0.88846900 0.73448400 1 Se Se17 1 0.98770600 0.88846900 0.23448400 1 Se Se18 1 0.48770600 0.11153100 0.26551600 1 Se Se19 1 0.29622600 0.77309600 0.05083900 1 " 11008,mp-11008,False,0.0,-1.294488843572917,2003,"# generated using pymatgen data_BaPSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12517200 _cell_length_b 7.16979200 _cell_length_c 12.53827018 _cell_angle_alpha 56.29270726 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPSe3 _chemical_formula_sum 'Ba4 P4 Se12' _cell_volume 607.63006032 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.90258200 0.70779400 0.75179500 1 Ba Ba1 1 0.40258200 0.29220600 0.74820500 1 Ba Ba2 1 0.09741800 0.29220600 0.24820500 1 Ba Ba3 1 0.59741800 0.70779400 0.25179500 1 P P4 1 0.89201900 0.39177800 0.56045600 1 P P5 1 0.39201900 0.60822200 0.93954400 1 P P6 1 0.10798100 0.60822200 0.43954400 1 P P7 1 0.60798100 0.39177800 0.06045600 1 Se Se8 1 0.51377500 0.17063400 0.25729200 1 Se Se9 1 0.01377500 0.82936600 0.24270800 1 Se Se10 1 0.48622500 0.82936600 0.74270800 1 Se Se11 1 0.98622500 0.17063400 0.75729200 1 Se Se12 1 0.70000200 0.21824500 0.97133200 1 Se Se13 1 0.20000200 0.78175500 0.52866800 1 Se Se14 1 0.29999800 0.78175500 0.02866800 1 Se Se15 1 0.79999800 0.21824500 0.47133200 1 Se Se16 1 0.79391000 0.63355800 0.04133000 1 Se Se17 1 0.29391000 0.36644200 0.45867000 1 Se Se18 1 0.20609000 0.36644200 0.95867000 1 Se Se19 1 0.70609000 0.63355800 0.54133000 1 " 11010,mp-11010,False,0.004129608999997814,-1.236091902166666,2003,"# generated using pymatgen data_KNdTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94901100 _cell_length_b 6.94901100 _cell_length_c 9.00791000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNdTe4 _chemical_formula_sum 'K2 Nd2 Te8' _cell_volume 434.98074895 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 K K1 1 0.00000000 0.00000000 0.00000000 1 Nd Nd2 1 0.50000000 0.50000000 0.50000000 1 Nd Nd3 1 0.00000000 0.00000000 0.50000000 1 Te Te4 1 0.35588500 0.85588500 0.28681100 1 Te Te5 1 0.14411500 0.35588500 0.28681100 1 Te Te6 1 0.85588500 0.64411500 0.28681100 1 Te Te7 1 0.35588500 0.14411500 0.71318900 1 Te Te8 1 0.64411500 0.85588500 0.71318900 1 Te Te9 1 0.64411500 0.14411500 0.28681100 1 Te Te10 1 0.85588500 0.35588500 0.71318900 1 Te Te11 1 0.14411500 0.64411500 0.71318900 1 " 1198901,mp-1198901,False,0.006325729900003907,-1.3776604456219832,2003,"# generated using pymatgen data_Cs2CuH8(SeO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10623500 _cell_length_b 7.56078800 _cell_length_c 12.05304840 _cell_angle_alpha 70.34438334 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CuH8(SeO6)2 _chemical_formula_sum 'Cs4 Cu2 H16 Se4 O24' _cell_volume 695.68108747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.88781100 0.28569800 0.25830700 1 Cs Cs1 1 0.61218900 0.28569800 0.75830700 1 Cs Cs2 1 0.11218900 0.71430200 0.74169300 1 Cs Cs3 1 0.38781100 0.71430200 0.24169300 1 Cu Cu4 1 0.50000000 0.00000000 0.50000000 1 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.45130500 0.18939200 0.28067700 1 H H7 1 0.04869500 0.18939200 0.78067700 1 H H8 1 0.54869500 0.81060800 0.71932300 1 H H9 1 0.95130500 0.81060800 0.21932300 1 H H10 1 0.34100000 0.26715100 0.36860900 1 H H11 1 0.15900000 0.26715100 0.86860900 1 H H12 1 0.65900000 0.73284900 0.63139100 1 H H13 1 0.84100000 0.73284900 0.13139100 1 H H14 1 0.84939800 0.16609000 0.56830200 1 H H15 1 0.65060200 0.16609000 0.06830200 1 H H16 1 0.15060200 0.83391000 0.43169800 1 H H17 1 0.34939800 0.83391000 0.93169800 1 H H18 1 0.72859300 0.31791200 0.48668500 1 H H19 1 0.77140700 0.31791200 0.98668500 1 H H20 1 0.27140700 0.68208800 0.51331500 1 H H21 1 0.22859300 0.68208800 0.01331500 1 Se Se22 1 0.28831800 0.26684200 0.06914500 1 Se Se23 1 0.21168200 0.26684200 0.56914500 1 Se Se24 1 0.71168200 0.73315800 0.93085500 1 Se Se25 1 0.78831800 0.73315800 0.43085500 1 O O26 1 0.22817500 0.44358200 0.11270300 1 O O27 1 0.27182500 0.44358200 0.61270300 1 O O28 1 0.77182500 0.55641800 0.88729700 1 O O29 1 0.72817500 0.55641800 0.38729700 1 O O30 1 0.67668400 0.66302000 0.07608200 1 O O31 1 0.82331600 0.66302000 0.57608200 1 O O32 1 0.32331600 0.33698000 0.92391800 1 O O33 1 0.17668400 0.33698000 0.42391800 1 O O34 1 0.95757000 0.83414100 0.35485700 1 O O35 1 0.54243000 0.83414100 0.85485700 1 O O36 1 0.04243000 0.16585900 0.64514300 1 O O37 1 0.45757000 0.16585900 0.14514300 1 O O38 1 0.63692600 0.89906200 0.39394600 1 O O39 1 0.86307400 0.89906200 0.89394600 1 O O40 1 0.36307400 0.10093800 0.60605400 1 O O41 1 0.13692600 0.10093800 0.10605400 1 O O42 1 0.45256700 0.21787800 0.35627300 1 O O43 1 0.04743300 0.21787800 0.85627300 1 O O44 1 0.54743300 0.78212200 0.64372700 1 O O45 1 0.95256700 0.78212200 0.14372700 1 O O46 1 0.73758700 0.18286300 0.53418900 1 O O47 1 0.76241300 0.18286300 0.03418900 1 O O48 1 0.26241300 0.81713700 0.46581100 1 O O49 1 0.23758700 0.81713700 0.96581100 1 " 11012,mp-11012,False,0.008414029285714442,-1.226550451071429,2003,"# generated using pymatgen data_Sr(BS2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96964065 _cell_length_b 8.96964065 _cell_length_c 8.96964048 _cell_angle_alpha 58.05695961 _cell_angle_beta 58.05695961 _cell_angle_gamma 58.05695908 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr(BS2)2 _chemical_formula_sum 'Sr3 B6 S12' _cell_volume 487.54501342 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.19089400 0.19089400 0.19089400 1 Sr Sr1 1 0.80910600 0.80910600 0.80910600 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 B B3 1 0.63434000 0.23596700 0.38664500 1 B B4 1 0.23596700 0.38664500 0.63434000 1 B B5 1 0.38664500 0.63434000 0.23596700 1 B B6 1 0.61335500 0.36566000 0.76403300 1 B B7 1 0.36566000 0.76403300 0.61335500 1 B B8 1 0.76403300 0.61335500 0.36566000 1 S S9 1 0.14389900 0.95217700 0.62615200 1 S S10 1 0.04782300 0.37384800 0.85610100 1 S S11 1 0.37384800 0.85610100 0.04782300 1 S S12 1 0.38875500 0.55028700 0.81487400 1 S S13 1 0.81487400 0.38875500 0.55028700 1 S S14 1 0.55028700 0.81487400 0.38875500 1 S S15 1 0.61124500 0.44971300 0.18512600 1 S S16 1 0.18512600 0.61124500 0.44971300 1 S S17 1 0.44971300 0.18512600 0.61124500 1 S S18 1 0.62615200 0.14389900 0.95217700 1 S S19 1 0.85610100 0.04782300 0.37384800 1 S S20 1 0.95217700 0.62615200 0.14389900 1 " 11014,mp-11014,False,0.0052026625000003435,-2.608076183250001,2003,"# generated using pymatgen data_K2TeOF4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.83890020 _cell_length_b 7.83890020 _cell_length_c 6.72101500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 131.51154506 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TeOF4 _chemical_formula_sum 'K4 Te2 O2 F8' _cell_volume 309.26006263 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.42695700 0.57304300 0.25000000 1 K K1 1 0.57304300 0.42695700 0.75000000 1 K K2 1 0.75047200 0.24952800 0.25000000 1 K K3 1 0.24952800 0.75047200 0.75000000 1 Te Te4 1 0.11002300 0.88997700 0.25000000 1 Te Te5 1 0.88997700 0.11002300 0.75000000 1 O O6 1 0.76284500 0.23715500 0.75000000 1 O O7 1 0.23715500 0.76284500 0.25000000 1 F F8 1 0.12298300 0.34759600 0.53258400 1 F F9 1 0.34759600 0.12298300 0.46741600 1 F F10 1 0.12298300 0.34759600 0.96741600 1 F F11 1 0.34759600 0.12298300 0.03258400 1 F F12 1 0.87701700 0.65240400 0.03258400 1 F F13 1 0.65240400 0.87701700 0.96741600 1 F F14 1 0.65240400 0.87701700 0.53258400 1 F F15 1 0.87701700 0.65240400 0.46741600 1 " 11025,mp-11025,False,0.0,-0.24848223430555608,2003,"# generated using pymatgen data_ZnP2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10161300 _cell_length_b 5.10161300 _cell_length_c 18.62802800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnP2 _chemical_formula_sum 'Zn8 P16' _cell_volume 484.82153624 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.34590500 0.86396100 0.44930600 1 Zn Zn1 1 0.65409500 0.13603900 0.94930600 1 Zn Zn2 1 0.86396100 0.34590500 0.55069400 1 Zn Zn3 1 0.36396100 0.15409500 0.69930600 1 Zn Zn4 1 0.63603900 0.84590500 0.19930600 1 Zn Zn5 1 0.15409500 0.36396100 0.30069400 1 Zn Zn6 1 0.84590500 0.63603900 0.80069400 1 Zn Zn7 1 0.13603900 0.65409500 0.05069400 1 P P8 1 0.99048600 0.01880000 0.37592400 1 P P9 1 0.00951400 0.98120000 0.87592400 1 P P10 1 0.01880000 0.99048600 0.62407600 1 P P11 1 0.51880000 0.50951400 0.62592400 1 P P12 1 0.48120000 0.49048600 0.12592400 1 P P13 1 0.50951400 0.51880000 0.37407600 1 P P14 1 0.49048600 0.48120000 0.87407600 1 P P15 1 0.98120000 0.00951400 0.12407600 1 P P16 1 0.80175400 0.31839600 0.05951500 1 P P17 1 0.18160400 0.30175400 0.80951500 1 P P18 1 0.81839600 0.69824600 0.30951500 1 P P19 1 0.30175400 0.18160400 0.19048500 1 P P20 1 0.69824600 0.81839600 0.69048500 1 P P21 1 0.19824600 0.68160400 0.55951500 1 P P22 1 0.31839600 0.80175400 0.94048500 1 P P23 1 0.68160400 0.19824600 0.44048500 1 " 542274,mp-542274,False,0.04867595643750722,-1.964411515232758,2003,"# generated using pymatgen data_Na3Fe2(MoO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.29015575 _cell_length_b 9.29015575 _cell_length_c 7.32417169 _cell_angle_alpha 74.28556418 _cell_angle_beta 74.28556418 _cell_angle_gamma 96.09912704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Fe2(MoO4)3 _chemical_formula_sum 'Na6 Fe4 Mo6 O24' _cell_volume 574.64897990 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50891900 0.49108200 0.25000000 1 Na Na1 1 0.49108100 0.50891800 0.75000000 1 Na Na2 1 0.76759300 0.23240700 0.75000000 1 Na Na3 1 0.23240700 0.76759300 0.25000000 1 Na Na4 1 0.00000000 0.00000000 0.00000000 1 Na Na5 1 0.00000000 0.00000000 0.50000000 1 Fe Fe6 1 0.44592800 0.12610500 0.62949500 1 Fe Fe7 1 0.87389500 0.55407200 0.87050500 1 Fe Fe8 1 0.55407200 0.87389500 0.37050500 1 Fe Fe9 1 0.12610500 0.44592800 0.12949500 1 Mo Mo10 1 0.83699200 0.61926100 0.37302400 1 Mo Mo11 1 0.38073900 0.16300800 0.12697600 1 Mo Mo12 1 0.16300800 0.38073900 0.62697600 1 Mo Mo13 1 0.61926100 0.83699200 0.87302400 1 Mo Mo14 1 0.78013200 0.21986800 0.25000000 1 Mo Mo15 1 0.21986800 0.78013200 0.75000000 1 O O16 1 0.65880400 0.25816700 0.47642000 1 O O17 1 0.74183300 0.34119600 0.02358000 1 O O18 1 0.34119600 0.74183300 0.52358000 1 O O19 1 0.25816700 0.65880400 0.97642000 1 O O20 1 0.96345300 0.79474800 0.30534600 1 O O21 1 0.20525200 0.03654700 0.19465400 1 O O22 1 0.03654700 0.20525200 0.69465400 1 O O23 1 0.79474800 0.96345300 0.80534600 1 O O24 1 0.83918700 0.50265200 0.61163500 1 O O25 1 0.49734800 0.16081300 0.88836500 1 O O26 1 0.16081300 0.49734800 0.38836500 1 O O27 1 0.50265200 0.83918700 0.11163500 1 O O28 1 0.64492000 0.65515300 0.40001300 1 O O29 1 0.34484700 0.35508000 0.09998700 1 O O30 1 0.35508000 0.34484700 0.59998700 1 O O31 1 0.65515300 0.64492000 0.90001300 1 O O32 1 0.75808300 0.02173300 0.23130800 1 O O33 1 0.97826700 0.24191700 0.26869200 1 O O34 1 0.24191700 0.97826700 0.76869200 1 O O35 1 0.02173300 0.75808300 0.73130800 1 O O36 1 0.89947200 0.53729300 0.17209600 1 O O37 1 0.46270700 0.10052800 0.32790400 1 O O38 1 0.10052800 0.46270700 0.82790400 1 O O39 1 0.53729300 0.89947200 0.67209600 1 " 552162,mp-552162,False,0.0,-2.5434295705833336,2003,"# generated using pymatgen data_Sr2FeReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99800789 _cell_length_b 7.95040452 _cell_length_c 9.92211507 _cell_angle_alpha 66.28429069 _cell_angle_beta 66.12906654 _cell_angle_gamma 89.77522065 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2FeReO6 _chemical_formula_sum 'Sr8 Fe4 Re4 O24' _cell_volume 518.63653877 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.12702700 0.12191100 0.25014400 1 Sr Sr1 1 0.87319900 0.37473300 0.74978600 1 Sr Sr2 1 0.37691300 0.87550900 0.74979400 1 Sr Sr3 1 0.62274100 0.62790500 0.25014400 1 Sr Sr4 1 0.62780300 0.12325800 0.25002600 1 Sr Sr5 1 0.37806500 0.37480400 0.75013500 1 Sr Sr6 1 0.87191300 0.87500000 0.75015300 1 Sr Sr7 1 0.12230000 0.62673000 0.24999100 1 Fe Fe8 1 0.25010700 0.25007200 0.49973700 1 Fe Fe9 1 0.99987100 0.49995400 0.00031600 1 Fe Fe10 1 0.50004900 0.99999200 0.99992200 1 Fe Fe11 1 0.74986200 0.75000000 0.50015300 1 Re Re12 1 0.24872100 0.74868800 0.50275600 1 Re Re13 1 0.00148800 0.00134900 0.99699000 1 Re Re14 1 0.49860200 0.49860600 0.00297400 1 Re Re15 1 0.75126600 0.25139800 0.49704800 1 O O16 1 0.36858800 0.86829800 0.26301800 1 O O17 1 0.12254200 0.12238200 0.75483500 1 O O18 1 0.61851400 0.61832200 0.76313300 1 O O19 1 0.87279500 0.37258200 0.25452100 1 O O20 1 0.37731100 0.37750500 0.24526900 1 O O21 1 0.12741100 0.62763600 0.74520400 1 O O22 1 0.63125500 0.13149400 0.73731200 1 O O23 1 0.88159700 0.88192600 0.23655600 1 O O24 1 0.54577800 0.25793500 0.00279000 1 O O25 1 0.29465600 0.51140100 0.50353800 1 O O26 1 0.79663500 0.00894700 0.49718400 1 O O27 1 0.04594600 0.76489300 0.99719300 1 O O28 1 0.76333200 0.95720700 0.99729100 1 O O29 1 0.51619300 0.20757900 0.49728100 1 O O30 1 0.01211800 0.70231800 0.50235900 1 O O31 1 0.26329100 0.45321500 0.00327200 1 O O32 1 0.23961600 0.04564100 0.99724000 1 O O33 1 0.98632800 0.29512300 0.49723100 1 O O34 1 0.48555900 0.79549700 0.50226100 1 O O35 1 0.73358500 0.54356900 0.00319700 1 O O36 1 0.45160300 0.73938100 0.00249800 1 O O37 1 0.20199000 0.98517700 0.50313200 1 O O38 1 0.70637200 0.49415300 0.49681900 1 O O39 1 0.95705300 0.23791700 0.99679700 1 " 542281,mp-542281,False,0.0,-1.2278828296666677,2003,"# generated using pymatgen data_KGdTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85935400 _cell_length_b 6.85935400 _cell_length_c 8.94798400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KGdTe4 _chemical_formula_sum 'K2 Gd2 Te8' _cell_volume 421.00924452 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 0.50000000 0.50000000 0.00000000 1 Gd Gd2 1 0.00000000 0.00000000 0.50000000 1 Gd Gd3 1 0.50000000 0.50000000 0.50000000 1 Te Te4 1 0.35349500 0.85349500 0.28929900 1 Te Te5 1 0.14650500 0.35349500 0.28929900 1 Te Te6 1 0.85349500 0.64650500 0.28929900 1 Te Te7 1 0.35349500 0.14650500 0.71070100 1 Te Te8 1 0.64650500 0.85349500 0.71070100 1 Te Te9 1 0.64650500 0.14650500 0.28929900 1 Te Te10 1 0.85349500 0.35349500 0.71070100 1 Te Te11 1 0.14650500 0.64650500 0.71070100 1 " 22235,mp-22235,False,0.0,-0.8161043767241383,2003,"# generated using pymatgen data_Cs2MnSnTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.29907223 _cell_length_b 13.56852267 _cell_length_c 8.55221848 _cell_angle_alpha 84.26692253 _cell_angle_beta 61.93923328 _cell_angle_gamma 33.79384418 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2MnSnTe4 _chemical_formula_sum 'Cs4 Mn2 Sn2 Te8' _cell_volume 701.65859997 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.81572900 0.81572900 0.18427100 1 Cs Cs1 1 0.18427100 0.18427100 0.81572900 1 Cs Cs2 1 0.43427100 0.43427100 0.06572900 1 Cs Cs3 1 0.06572900 0.06572900 0.43427100 1 Mn Mn4 1 0.75000000 0.75000000 0.75000000 1 Mn Mn5 1 0.50000000 0.50000000 0.50000000 1 Sn Sn6 1 0.25000000 0.25000000 0.25000000 1 Sn Sn7 1 0.00000000 0.00000000 0.00000000 1 Te Te8 1 0.41029200 0.70970700 0.78540500 1 Te Te9 1 0.09459600 0.78540500 0.70970700 1 Te Te10 1 0.78540500 0.09459600 0.41029200 1 Te Te11 1 0.70970700 0.41029200 0.09459600 1 Te Te12 1 0.83970800 0.54029300 0.46459500 1 Te Te13 1 0.15540400 0.46459500 0.54029300 1 Te Te14 1 0.46459500 0.15540400 0.83970800 1 Te Te15 1 0.54029300 0.83970800 0.15540400 1 " 11031,mp-11031,False,0.001615410454544275,-0.49259289,2003,"# generated using pymatgen data_CeAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49398332 _cell_length_b 8.49398332 _cell_length_c 8.49398392 _cell_angle_alpha 57.48517071 _cell_angle_beta 57.48517071 _cell_angle_gamma 57.48517311 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAl7Au3 _chemical_formula_sum 'Ce2 Al14 Au6' _cell_volume 408.26485237 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.50000000 0.50000000 1 Ce Ce1 1 0.00000000 0.00000000 0.00000000 1 Al Al2 1 0.43095600 0.64740500 0.83072200 1 Al Al3 1 0.83072200 0.43095600 0.64740500 1 Al Al4 1 0.64740500 0.83072200 0.43095600 1 Al Al5 1 0.06904400 0.66927800 0.85259500 1 Al Al6 1 0.85259500 0.06904400 0.66927800 1 Al Al7 1 0.66927800 0.85259500 0.06904400 1 Al Al8 1 0.56904400 0.35259500 0.16927800 1 Al Al9 1 0.16927800 0.56904400 0.35259500 1 Al Al10 1 0.25000000 0.25000000 0.25000000 1 Al Al11 1 0.75000000 0.75000000 0.75000000 1 Al Al12 1 0.33072200 0.14740500 0.93095600 1 Al Al13 1 0.14740500 0.93095600 0.33072200 1 Al Al14 1 0.93095600 0.33072200 0.14740500 1 Al Al15 1 0.35259500 0.16927800 0.56904400 1 Au Au16 1 0.75000000 0.07029500 0.42970500 1 Au Au17 1 0.42970500 0.75000000 0.07029500 1 Au Au18 1 0.07029500 0.42970500 0.75000000 1 Au Au19 1 0.25000000 0.92970500 0.57029500 1 Au Au20 1 0.57029500 0.25000000 0.92970500 1 Au Au21 1 0.92970500 0.57029500 0.25000000 1 " 19075,mp-19075,False,0.0,-2.566687879877194,2003,"# generated using pymatgen data_K2SrV4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.09957200 _cell_length_b 11.09957200 _cell_length_c 5.44315300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SrV4O12 _chemical_formula_sum 'K4 Sr2 V8 O24' _cell_volume 670.59916346 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.75000000 0.75000000 0.50000000 1 K K1 1 0.75000000 0.25000000 0.50000000 1 K K2 1 0.25000000 0.75000000 0.50000000 1 K K3 1 0.25000000 0.25000000 0.50000000 1 Sr Sr4 1 0.50000000 0.50000000 0.50000000 1 Sr Sr5 1 0.00000000 0.00000000 0.50000000 1 V V6 1 0.71993100 0.00000000 0.00000000 1 V V7 1 0.00000000 0.28006900 0.00000000 1 V V8 1 0.28006900 0.00000000 0.00000000 1 V V9 1 0.50000000 0.78006900 0.00000000 1 V V10 1 0.78006900 0.50000000 0.00000000 1 V V11 1 0.21993100 0.50000000 0.00000000 1 V V12 1 0.50000000 0.21993100 0.00000000 1 V V13 1 0.00000000 0.71993100 0.00000000 1 O O14 1 0.45533500 0.30520500 0.23785400 1 O O15 1 0.54466500 0.69479500 0.23785400 1 O O16 1 0.69479500 0.45533500 0.23785400 1 O O17 1 0.30520500 0.54466500 0.23785400 1 O O18 1 0.30520500 0.45533500 0.76214600 1 O O19 1 0.45533500 0.69479500 0.76214600 1 O O20 1 0.54466500 0.30520500 0.76214600 1 O O21 1 0.69479500 0.54466500 0.76214600 1 O O22 1 0.04466500 0.19479500 0.76214600 1 O O23 1 0.95533500 0.80520500 0.76214600 1 O O24 1 0.80520500 0.04466500 0.76214600 1 O O25 1 0.19479500 0.95533500 0.76214600 1 O O26 1 0.19479500 0.04466500 0.23785400 1 O O27 1 0.04466500 0.80520500 0.23785400 1 O O28 1 0.12444800 0.37555200 0.10236300 1 O O29 1 0.37555200 0.87555200 0.10236300 1 O O30 1 0.62444800 0.12444800 0.10236300 1 O O31 1 0.87555200 0.62444800 0.10236300 1 O O32 1 0.87555200 0.37555200 0.89763700 1 O O33 1 0.12444800 0.62444800 0.89763700 1 O O34 1 0.37555200 0.12444800 0.89763700 1 O O35 1 0.62444800 0.87555200 0.89763700 1 O O36 1 0.80520500 0.95533500 0.23785400 1 O O37 1 0.95533500 0.19479500 0.23785400 1 " 542286,mp-542286,False,0.0,-2.2623205605775865,2003,"# generated using pymatgen data_Ba4Na(RuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.87708756 _cell_length_b 5.87708756 _cell_length_c 19.44966800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999504 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4Na(RuO4)3 _chemical_formula_sum 'Ba8 Na2 Ru6 O24' _cell_volume 581.79122690 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.11732000 1 Ba Ba1 1 0.00000000 0.00000000 0.61732000 1 Ba Ba2 1 0.33333300 0.66666700 0.37263200 1 Ba Ba3 1 0.66666700 0.33333300 0.87263200 1 Ba Ba4 1 0.66666700 0.33333300 0.49720900 1 Ba Ba5 1 0.33333300 0.66666700 0.99720900 1 Ba Ba6 1 0.33333300 0.66666700 0.74580300 1 Ba Ba7 1 0.66666700 0.33333300 0.24580300 1 Na Na8 1 0.33333300 0.66666700 0.55971700 1 Na Na9 1 0.66666700 0.33333300 0.05971700 1 Ru Ru10 1 0.00000000 0.00000000 0.29905000 1 Ru Ru11 1 0.00000000 0.00000000 0.79905000 1 Ru Ru12 1 0.00000000 0.00000000 0.43591700 1 Ru Ru13 1 0.00000000 0.00000000 0.93591700 1 Ru Ru14 1 0.33333300 0.66666700 0.18332100 1 Ru Ru15 1 0.66666700 0.33333300 0.68332100 1 O O16 1 0.16537600 0.33075200 0.24450700 1 O O17 1 0.83462400 0.16537600 0.74450700 1 O O18 1 0.33075200 0.16537600 0.74450700 1 O O19 1 0.66924800 0.83462400 0.24450700 1 O O20 1 0.16537600 0.83462400 0.24450700 1 O O21 1 0.83462400 0.66924800 0.74450700 1 O O22 1 0.30446900 0.15223400 0.36431300 1 O O23 1 0.15223400 0.30446900 0.86431300 1 O O24 1 0.15223400 0.84776600 0.86431300 1 O O25 1 0.84776600 0.15223400 0.36431300 1 O O26 1 0.84776600 0.69553100 0.36431300 1 O O27 1 0.69553100 0.84776600 0.86431300 1 O O28 1 0.15639700 0.31279300 0.48844800 1 O O29 1 0.84360300 0.15639700 0.98844800 1 O O30 1 0.31279300 0.15639700 0.98844800 1 O O31 1 0.68720700 0.84360300 0.48844800 1 O O32 1 0.15639700 0.84360300 0.48844800 1 O O33 1 0.84360300 0.68720700 0.98844800 1 O O34 1 0.51348500 0.48651500 0.62840300 1 O O35 1 0.02697100 0.51348500 0.12840300 1 O O36 1 0.48651500 0.97302900 0.12840300 1 O O37 1 0.51348500 0.02697100 0.62840300 1 O O38 1 0.97302900 0.48651500 0.62840300 1 O O39 1 0.48651500 0.51348500 0.12840300 1 " 542289,mp-542289,False,0.0,-0.7491642440000007,2003,"# generated using pymatgen data_HgNO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71823200 _cell_length_b 6.37441500 _cell_length_c 12.28751821 _cell_angle_alpha 85.84552702 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgNO3 _chemical_formula_sum 'Hg8 N8 O24' _cell_volume 681.06765887 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.33819200 0.81988600 0.35931500 1 Hg Hg1 1 0.83819200 0.18011400 0.64068500 1 Hg Hg2 1 0.95318700 0.80770900 0.67718000 1 Hg Hg3 1 0.45318700 0.19229100 0.32282000 1 Hg Hg4 1 0.97479900 0.65338600 0.08708100 1 Hg Hg5 1 0.47479900 0.34661400 0.91291900 1 Hg Hg6 1 0.99260500 0.28022800 0.18310000 1 Hg Hg7 1 0.49260500 0.71977200 0.81690000 1 N N8 1 0.83687800 0.99703500 0.94013000 1 N N9 1 0.33687800 0.00296500 0.05987000 1 N N10 1 0.86886600 0.93624400 0.32720900 1 N N11 1 0.36886600 0.06375600 0.67279100 1 N N12 1 0.60138400 0.53917000 0.17843200 1 N N13 1 0.10138400 0.46083000 0.82156800 1 N N14 1 0.62133000 0.50149000 0.55329400 1 N N15 1 0.12133000 0.49851000 0.44670600 1 O O16 1 0.29433100 0.82492000 0.09508100 1 O O17 1 0.79433100 0.17508000 0.90491900 1 O O18 1 0.79344600 0.82899800 0.90260100 1 O O19 1 0.29344600 0.17100200 0.09739900 1 O O20 1 0.93637800 0.98482200 0.02163600 1 O O21 1 0.43637800 0.01517800 0.97836400 1 O O22 1 0.84621300 0.76406800 0.37643100 1 O O23 1 0.34621300 0.23593200 0.62356900 1 O O24 1 0.28290100 0.90674600 0.67070500 1 O O25 1 0.78290100 0.09325400 0.32929500 1 O O26 1 0.99678500 0.95803300 0.26618200 1 O O27 1 0.49678500 0.04196700 0.73381800 1 O O28 1 0.65068500 0.71635900 0.14801600 1 O O29 1 0.15068500 0.28364100 0.85198400 1 O O30 1 0.62337400 0.37686700 0.12867000 1 O O31 1 0.12337400 0.62313300 0.87133000 1 O O32 1 0.52251900 0.52124600 0.27074700 1 O O33 1 0.02251900 0.47875400 0.72925300 1 O O34 1 0.62660500 0.35272700 0.49226200 1 O O35 1 0.12660500 0.64727300 0.50773800 1 O O36 1 0.53489600 0.65525300 0.54181500 1 O O37 1 0.03489600 0.34474700 0.45818500 1 O O38 1 0.71653500 0.49187300 0.63837600 1 O O39 1 0.21653500 0.50812700 0.36162400 1 " 542292,mp-542292,False,0.0,-1.7180857938314178,2003,"# generated using pymatgen data_Mn3AgAs3(HO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.00381610 _cell_length_b 9.00381610 _cell_length_c 7.02847327 _cell_angle_alpha 73.62363720 _cell_angle_beta 73.62363720 _cell_angle_gamma 91.02242942 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn3AgAs3(HO6)2 _chemical_formula_sum 'Mn6 Ag2 As6 H4 O24' _cell_volume 521.55417487 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.71256200 0.28743800 0.75000000 1 Mn Mn1 1 0.28743800 0.71256200 0.25000000 1 Mn Mn2 1 0.63962300 0.95761700 0.61268400 1 Mn Mn3 1 0.04238300 0.36037700 0.88731600 1 Mn Mn4 1 0.36037700 0.04238300 0.38731600 1 Mn Mn5 1 0.95761700 0.63962300 0.11268400 1 Ag Ag6 1 0.99363800 0.00636200 0.25000000 1 Ag Ag7 1 0.00636200 0.99363800 0.75000000 1 As As8 1 0.31832500 0.68167500 0.75000000 1 As As9 1 0.68167500 0.31832500 0.25000000 1 As As10 1 0.33840200 0.10432900 0.88596100 1 As As11 1 0.89567100 0.66159800 0.61403900 1 As As12 1 0.66159800 0.89567100 0.11403900 1 As As13 1 0.10432900 0.33840200 0.38596100 1 H H14 1 0.59858800 0.62865300 0.70413900 1 H H15 1 0.37134700 0.40141200 0.79586100 1 H H16 1 0.40141200 0.37134700 0.29586100 1 H H17 1 0.62865300 0.59858800 0.20413900 1 O O18 1 0.71914500 0.21141200 0.47087700 1 O O19 1 0.78858800 0.28085500 0.02912300 1 O O20 1 0.28085500 0.78858800 0.52912300 1 O O21 1 0.21141200 0.71914500 0.97087700 1 O O22 1 0.51498600 0.71420000 0.73259400 1 O O23 1 0.28580000 0.48501400 0.76740600 1 O O24 1 0.48501400 0.28580000 0.26740600 1 O O25 1 0.71420000 0.51498600 0.23259400 1 O O26 1 0.66792800 0.02520500 0.87709300 1 O O27 1 0.97479500 0.33207200 0.62290700 1 O O28 1 0.33207200 0.97479500 0.12290700 1 O O29 1 0.02520500 0.66792800 0.37709300 1 O O30 1 0.72357400 0.54522500 0.66767500 1 O O31 1 0.45477500 0.27642600 0.83232500 1 O O32 1 0.27642600 0.45477500 0.33232500 1 O O33 1 0.54522500 0.72357400 0.16767500 1 O O34 1 0.40115300 0.02210400 0.68794600 1 O O35 1 0.97789600 0.59884700 0.81205400 1 O O36 1 0.59884700 0.97789600 0.31205400 1 O O37 1 0.02210400 0.40115300 0.18794600 1 O O38 1 0.85152200 0.85091900 0.59557200 1 O O39 1 0.14908100 0.14847800 0.90442800 1 O O40 1 0.14847800 0.14908100 0.40442800 1 O O41 1 0.85091900 0.85152200 0.09557200 1 " 567948,mp-567948,False,0.005569541999999927,-1.2363995272222223,2003,"# generated using pymatgen data_Rb2Pd(IBr2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53158835 _cell_length_b 7.53158835 _cell_length_c 7.53158835 _cell_angle_alpha 111.00826353 _cell_angle_beta 111.00826353 _cell_angle_gamma 106.43902628 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Pd(IBr2)2 _chemical_formula_sum 'Rb2 Pd1 I2 Br4' _cell_volume 328.19410519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.75000000 0.50000000 1 Rb Rb1 1 0.75000000 0.25000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.33979600 0.33979600 0.00000000 1 I I4 1 0.66020400 0.66020400 0.00000000 1 Br Br5 1 0.79428700 0.20571300 0.00000000 1 Br Br6 1 0.79428700 0.79428700 0.58857300 1 Br Br7 1 0.20571300 0.79428700 0.00000000 1 Br Br8 1 0.20571300 0.20571300 0.41142700 1 " 11033,mp-11033,False,0.0,-0.5147635386363635,2003,"# generated using pymatgen data_TbAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46458772 _cell_length_b 8.46458772 _cell_length_c 8.46458760 _cell_angle_alpha 57.23769171 _cell_angle_beta 57.23769171 _cell_angle_gamma 57.23768438 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbAl7Au3 _chemical_formula_sum 'Tb2 Al14 Au6' _cell_volume 401.56513277 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Tb Tb1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.93031000 0.14724200 0.33260600 1 Al Al3 1 0.33260600 0.93031000 0.14724200 1 Al Al4 1 0.14724200 0.33260600 0.93031000 1 Al Al5 1 0.56969000 0.16739400 0.35275800 1 Al Al6 1 0.35275800 0.56969000 0.16739400 1 Al Al7 1 0.16739400 0.35275800 0.56969000 1 Al Al8 1 0.06969000 0.85275800 0.66739400 1 Al Al9 1 0.66739400 0.06969000 0.85275800 1 Al Al10 1 0.75000000 0.75000000 0.75000000 1 Al Al11 1 0.25000000 0.25000000 0.25000000 1 Al Al12 1 0.83260600 0.64724200 0.43031000 1 Al Al13 1 0.64724200 0.43031000 0.83260600 1 Al Al14 1 0.43031000 0.83260600 0.64724200 1 Al Al15 1 0.85275800 0.66739400 0.06969000 1 Au Au16 1 0.25000000 0.57338800 0.92661200 1 Au Au17 1 0.92661200 0.25000000 0.57338800 1 Au Au18 1 0.57338800 0.92661200 0.25000000 1 Au Au19 1 0.75000000 0.42661200 0.07338800 1 Au Au20 1 0.07338800 0.75000000 0.42661200 1 Au Au21 1 0.42661200 0.07338800 0.75000000 1 " 11034,mp-11034,False,0.0,-0.517100938636364,2003,"# generated using pymatgen data_PrAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.52567210 _cell_length_b 8.52567210 _cell_length_c 8.52567208 _cell_angle_alpha 57.29135674 _cell_angle_beta 57.29135674 _cell_angle_gamma 57.29135430 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAl7Au3 _chemical_formula_sum 'Pr2 Al14 Au6' _cell_volume 410.87068805 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 Pr Pr1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.93120300 0.14724800 0.33161500 1 Al Al3 1 0.33161500 0.93120300 0.14724800 1 Al Al4 1 0.14724800 0.33161500 0.93120300 1 Al Al5 1 0.56879700 0.16838500 0.35275200 1 Al Al6 1 0.35275200 0.56879700 0.16838500 1 Al Al7 1 0.16838500 0.35275200 0.56879700 1 Al Al8 1 0.06879700 0.85275200 0.66838500 1 Al Al9 1 0.66838500 0.06879700 0.85275200 1 Al Al10 1 0.75000000 0.75000000 0.75000000 1 Al Al11 1 0.25000000 0.25000000 0.25000000 1 Al Al12 1 0.83161500 0.64724800 0.43120300 1 Al Al13 1 0.64724800 0.43120300 0.83161500 1 Al Al14 1 0.43120300 0.83161500 0.64724800 1 Al Al15 1 0.85275200 0.66838500 0.06879700 1 Au Au16 1 0.25000000 0.57049800 0.92950200 1 Au Au17 1 0.92950200 0.25000000 0.57049800 1 Au Au18 1 0.57049800 0.92950200 0.25000000 1 Au Au19 1 0.75000000 0.42950200 0.07049800 1 Au Au20 1 0.07049800 0.75000000 0.42950200 1 Au Au21 1 0.42950200 0.07049800 0.75000000 1 " 20946,mp-20946,False,0.05295671097221444,-2.5444984768518517,2003,"# generated using pymatgen data_BaYFe2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.98325400 _cell_length_b 3.98379300 _cell_length_c 7.61113200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaYFe2O5 _chemical_formula_sum 'Ba1 Y1 Fe2 O5' _cell_volume 120.77693915 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Y Y1 1 0.00000000 0.00000000 0.50000000 1 Fe Fe2 1 0.49999900 0.50000100 0.26820500 1 Fe Fe3 1 0.49999900 0.50000100 0.73179500 1 O O4 1 0.49999900 0.00000000 0.31355300 1 O O5 1 0.49999900 0.00000000 0.68644700 1 O O6 1 0.00000000 0.50000100 0.31364900 1 O O7 1 0.00000000 0.50000100 0.68635100 1 O O8 1 0.49999900 0.50000100 0.00000000 1 " 22219,mp-22219,False,0.025137333412697416,-1.7477929742857157,2003,"# generated using pymatgen data_Fe2Cu2Ge4O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.70946200 _cell_length_b 4.96754100 _cell_length_c 12.19843272 _cell_angle_alpha 83.87928193 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2Cu2Ge4O13 _chemical_formula_sum 'Fe4 Cu4 Ge8 O26' _cell_volume 524.75190673 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.06367300 0.04506200 0.62329000 1 Fe Fe1 1 0.56367300 0.95493800 0.37671000 1 Fe Fe2 1 0.93632700 0.95493800 0.37671000 1 Fe Fe3 1 0.43632700 0.04506200 0.62329000 1 Cu Cu4 1 0.99788900 0.04215800 0.87373200 1 Cu Cu5 1 0.49788900 0.95784200 0.12626800 1 Cu Cu6 1 0.00211100 0.95784200 0.12626800 1 Cu Cu7 1 0.50211100 0.04215800 0.87373200 1 Ge Ge8 1 0.75000000 0.39263100 0.51216600 1 Ge Ge9 1 0.25000000 0.60736900 0.48783400 1 Ge Ge10 1 0.75000000 0.60699600 0.99437100 1 Ge Ge11 1 0.25000000 0.39300400 0.00562900 1 Ge Ge12 1 0.75000000 0.67186600 0.74581300 1 Ge Ge13 1 0.25000000 0.32813400 0.25418700 1 Ge Ge14 1 0.75000000 0.51419800 0.24046500 1 Ge Ge15 1 0.25000000 0.48580200 0.75953500 1 O O16 1 0.41994800 0.20061800 0.00312900 1 O O17 1 0.91994800 0.79938200 0.99687100 1 O O18 1 0.58005200 0.79938200 0.99687100 1 O O19 1 0.08005200 0.20061800 0.00312900 1 O O20 1 0.75000000 0.71856300 0.43600700 1 O O21 1 0.25000000 0.28143700 0.56399300 1 O O22 1 0.42022000 0.13035300 0.25926900 1 O O23 1 0.92022000 0.86964700 0.74073100 1 O O24 1 0.57978000 0.86964700 0.74073100 1 O O25 1 0.07978000 0.13035300 0.25926900 1 O O26 1 0.42372100 0.79335900 0.49587700 1 O O27 1 0.92372100 0.20664100 0.50412300 1 O O28 1 0.57627900 0.20664100 0.50412300 1 O O29 1 0.07627900 0.79335900 0.49587700 1 O O30 1 0.75000000 0.44761800 0.87168200 1 O O31 1 0.25000000 0.55238200 0.12831800 1 O O32 1 0.25000000 0.78875700 0.66842900 1 O O33 1 0.75000000 0.21124300 0.33157100 1 O O34 1 0.25000000 0.56845700 0.34614100 1 O O35 1 0.75000000 0.43154300 0.65385900 1 O O36 1 0.25000000 0.63299500 0.88771500 1 O O37 1 0.75000000 0.36700500 0.11228500 1 O O38 1 0.08431200 0.27983600 0.75121700 1 O O39 1 0.58431200 0.72016400 0.24878300 1 O O40 1 0.91568800 0.72016400 0.24878300 1 O O41 1 0.41568800 0.27983600 0.75121700 1 " 11145,mp-11145,False,0.0,-0.14544315428571405,2003,"# generated using pymatgen data_BaCu9Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.45183608 _cell_length_b 8.45183608 _cell_length_c 8.45183608 _cell_angle_alpha 120.61182246 _cell_angle_beta 120.61182246 _cell_angle_gamma 88.94351927 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCu9Ge4 _chemical_formula_sum 'Ba2 Cu18 Ge8' _cell_volume 422.88592286 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.00000000 1 Ba Ba1 1 0.75000000 0.75000000 0.00000000 1 Cu Cu2 1 0.06094600 0.56094600 0.26645100 1 Cu Cu3 1 0.70550500 0.20550500 0.26645100 1 Cu Cu4 1 0.93905400 0.43905400 0.73354900 1 Cu Cu5 1 0.43905400 0.70550500 0.50000000 1 Cu Cu6 1 0.20550500 0.93905400 0.50000000 1 Cu Cu7 1 0.56094600 0.29449500 0.50000000 1 Cu Cu8 1 0.79449500 0.06094600 0.50000000 1 Cu Cu9 1 0.29449500 0.79449500 0.73354900 1 Cu Cu10 1 0.43838300 0.29585900 0.73424200 1 Cu Cu11 1 0.79585900 0.93838300 0.73424200 1 Cu Cu12 1 0.00000000 0.50000000 0.50000000 1 Cu Cu13 1 0.50000000 0.00000000 0.50000000 1 Cu Cu14 1 0.56161700 0.70414100 0.26575800 1 Cu Cu15 1 0.70414100 0.43838300 0.14252400 1 Cu Cu16 1 0.29585900 0.56161700 0.85747600 1 Cu Cu17 1 0.93838300 0.20414100 0.14252400 1 Cu Cu18 1 0.06161700 0.79585900 0.85747600 1 Cu Cu19 1 0.20414100 0.06161700 0.26575800 1 Ge Ge20 1 0.79928400 0.29928400 0.85704500 1 Ge Ge21 1 0.55776100 0.05776100 0.85704500 1 Ge Ge22 1 0.20071600 0.70071600 0.14295500 1 Ge Ge23 1 0.70071600 0.55776100 0.50000000 1 Ge Ge24 1 0.05776100 0.20071600 0.50000000 1 Ge Ge25 1 0.29928400 0.44223900 0.50000000 1 Ge Ge26 1 0.94223900 0.79928400 0.50000000 1 Ge Ge27 1 0.44223900 0.94223900 0.14295500 1 " 23587,mp-23587,False,0.0,-2.492416284973958,2003,"# generated using pymatgen data_HoSeClO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98929200 _cell_length_b 7.27968400 _cell_length_c 8.85561400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoSeClO3 _chemical_formula_sum 'Ho4 Se4 Cl4 O12' _cell_volume 450.57219813 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.25000000 0.60436500 0.53901100 1 Ho Ho1 1 0.75000000 0.39563500 0.46098900 1 Ho Ho2 1 0.25000000 0.10436500 0.96098900 1 Ho Ho3 1 0.75000000 0.89563500 0.03901100 1 Se Se4 1 0.25000000 0.20919800 0.36673300 1 Se Se5 1 0.75000000 0.79080200 0.63326700 1 Se Se6 1 0.75000000 0.29080200 0.86673300 1 Se Se7 1 0.25000000 0.70919800 0.13326700 1 Cl Cl8 1 0.75000000 0.55882800 0.18276800 1 Cl Cl9 1 0.75000000 0.05882800 0.31723200 1 Cl Cl10 1 0.25000000 0.44117200 0.81723200 1 Cl Cl11 1 0.25000000 0.94117200 0.68276800 1 O O12 1 0.25000000 0.25218000 0.17793000 1 O O13 1 0.75000000 0.74782000 0.82207000 1 O O14 1 0.25000000 0.75218000 0.32207000 1 O O15 1 0.75000000 0.24782000 0.67793000 1 O O16 1 0.92780200 0.64086100 0.56745600 1 O O17 1 0.42780200 0.35913900 0.43254400 1 O O18 1 0.57219800 0.14086100 0.93254400 1 O O19 1 0.92780200 0.14086100 0.93254400 1 O O20 1 0.07219800 0.35913900 0.43254400 1 O O21 1 0.57219800 0.64086100 0.56745600 1 O O22 1 0.42780200 0.85913900 0.06745600 1 O O23 1 0.07219800 0.85913900 0.06745600 1 " 582259,mp-582259,False,0.024900136562500563,-0.8978857144444442,2003,"# generated using pymatgen data_Li7VN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.77831300 _cell_length_b 6.77831300 _cell_length_c 4.89458700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li7VN4 _chemical_formula_sum 'Li14 V2 N8' _cell_volume 224.88437978 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.00000000 0.58724200 1 Li Li1 1 0.23659400 0.76340600 0.00000000 1 Li Li2 1 0.00000000 0.50000000 0.91275800 1 Li Li3 1 0.76340600 0.23659400 0.00000000 1 Li Li4 1 0.26340600 0.73659400 0.50000000 1 Li Li5 1 0.00000000 0.00000000 0.00000000 1 Li Li6 1 0.50000000 0.00000000 0.08724200 1 Li Li7 1 0.73659400 0.73659400 0.50000000 1 Li Li8 1 0.26340600 0.26340600 0.50000000 1 Li Li9 1 0.23659400 0.23659400 0.00000000 1 Li Li10 1 0.76340600 0.76340600 0.00000000 1 Li Li11 1 0.73659400 0.26340600 0.50000000 1 Li Li12 1 0.00000000 0.50000000 0.41275800 1 Li Li13 1 0.50000000 0.50000000 0.50000000 1 V V14 1 0.00000000 0.00000000 0.50000000 1 V V15 1 0.50000000 0.50000000 0.00000000 1 N N16 1 0.00000000 0.22496000 0.71172900 1 N N17 1 0.27504000 0.50000000 0.21172900 1 N N18 1 0.50000000 0.27504000 0.78827100 1 N N19 1 0.00000000 0.77504000 0.71172900 1 N N20 1 0.50000000 0.72496000 0.78827100 1 N N21 1 0.77504000 0.00000000 0.28827100 1 N N22 1 0.72496000 0.50000000 0.21172900 1 N N23 1 0.22496000 0.00000000 0.28827100 1 " 22571,mp-22571,False,0.035667856500001704,-2.687231632586206,2003,"# generated using pymatgen data_BaNdMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93982300 _cell_length_b 3.93982300 _cell_length_c 7.92496400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNdMn2O6 _chemical_formula_sum 'Ba1 Nd1 Mn2 O6' _cell_volume 123.01291798 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.49999900 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 0.50000100 0.50000100 0.75345500 1 Mn Mn3 1 0.50000100 0.50000100 0.24654500 1 O O4 1 0.50000100 0.50000100 0.00000000 1 O O5 1 0.00000000 0.50000100 0.77538600 1 O O6 1 0.50000100 0.00000000 0.77538600 1 O O7 1 0.00000000 0.50000100 0.22461400 1 O O8 1 0.50000100 0.50000100 0.49999900 1 O O9 1 0.50000100 0.00000000 0.22461400 1 " 554084,mp-554084,False,0.0,-2.3900697884946247,2003,"# generated using pymatgen data_BaBi6(PO5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.14766400 _cell_length_b 7.80564199 _cell_length_c 9.27921530 _cell_angle_alpha 107.35319609 _cell_angle_beta 92.37456184 _cell_angle_gamma 111.75213622 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBi6(PO5)4 _chemical_formula_sum 'Ba1 Bi6 P4 O20' _cell_volume 452.16478030 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.50000000 0.00000000 1 Bi Bi1 1 0.44178000 0.29658300 0.09017800 1 Bi Bi2 1 0.55822000 0.70341700 0.90982200 1 Bi Bi3 1 0.79837300 0.80646400 0.32715500 1 Bi Bi4 1 0.20162700 0.19353600 0.67284500 1 Bi Bi5 1 0.67356300 0.38012200 0.49068200 1 Bi Bi6 1 0.32643700 0.61987800 0.50931800 1 P P7 1 0.64640500 0.09501400 0.73818100 1 P P8 1 0.95869100 0.23028800 0.24900700 1 P P9 1 0.04130900 0.76971200 0.75099300 1 P P10 1 0.35359500 0.90498600 0.26181900 1 O O11 1 0.63622600 0.16778600 0.91108100 1 O O12 1 0.86731500 0.67965200 0.83557400 1 O O13 1 0.95457000 0.71343400 0.57806400 1 O O14 1 0.19760600 0.67317700 0.75650300 1 O O15 1 0.36377400 0.83221400 0.08891900 1 O O16 1 0.51272100 0.87026400 0.35780500 1 O O17 1 0.80239400 0.32682300 0.24349700 1 O O18 1 0.85468900 0.00345000 0.17364800 1 O O19 1 0.44480300 0.47260800 0.63683700 1 O O20 1 0.67181900 0.59745900 0.09852300 1 O O21 1 0.60337900 0.87254200 0.68452300 1 O O22 1 0.86204000 0.21375900 0.71144700 1 O O23 1 0.04543000 0.28656600 0.42193600 1 O O24 1 0.13268500 0.32034800 0.16442600 1 O O25 1 0.14531100 0.99655000 0.82635200 1 O O26 1 0.13796000 0.78624100 0.28855300 1 O O27 1 0.32818100 0.40254100 0.90147700 1 O O28 1 0.39662100 0.12745800 0.31547700 1 O O29 1 0.48727900 0.12973600 0.64219500 1 O O30 1 0.55519700 0.52739200 0.36316300 1 " 18635,mp-18635,False,0.004140379166668318,-0.7401842293750001,2003,"# generated using pymatgen data_Sr6GaN5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71956476 _cell_length_b 6.71956476 _cell_length_c 13.09600700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000745 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr6GaN5 _chemical_formula_sum 'Sr12 Ga2 N10' _cell_volume 512.09647317 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.59236800 0.59236800 0.87636000 1 Sr Sr1 1 0.40763200 0.00000000 0.87636000 1 Sr Sr2 1 0.00000000 0.40763200 0.87636000 1 Sr Sr3 1 0.00000000 0.59236800 0.37636000 1 Sr Sr4 1 0.40763200 0.00000000 0.62364000 1 Sr Sr5 1 0.40763200 0.40763200 0.37636000 1 Sr Sr6 1 0.59236800 0.00000000 0.37636000 1 Sr Sr7 1 0.40763200 0.40763200 0.12364000 1 Sr Sr8 1 0.00000000 0.59236800 0.12364000 1 Sr Sr9 1 0.00000000 0.40763200 0.62364000 1 Sr Sr10 1 0.59236800 0.59236800 0.62364000 1 Sr Sr11 1 0.59236800 0.00000000 0.12364000 1 Ga Ga12 1 0.00000000 0.00000000 0.75000000 1 Ga Ga13 1 0.00000000 0.00000000 0.25000000 1 N N14 1 0.71501800 0.00000000 0.75000000 1 N N15 1 0.71501800 0.71501800 0.25000000 1 N N16 1 0.00000000 0.28498200 0.25000000 1 N N17 1 0.00000000 0.71501800 0.75000000 1 N N18 1 0.28498200 0.28498200 0.75000000 1 N N19 1 0.33333300 0.66666700 0.00000000 1 N N20 1 0.28498200 0.00000000 0.25000000 1 N N21 1 0.66666700 0.33333300 0.00000000 1 N N22 1 0.66666700 0.33333300 0.50000000 1 N N23 1 0.33333300 0.66666700 0.50000000 1 " 6182,mp-6182,False,0.0,-1.3274104422408897,2003,"# generated using pymatgen data_CsTb2Cu3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63987211 _cell_length_b 7.63987211 _cell_length_c 17.50683800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.47636302 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTb2Cu3Se5 _chemical_formula_sum 'Cs2 Tb4 Cu6 Se10' _cell_volume 534.26561925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.93937800 0.06062200 0.25000000 1 Cs Cs1 1 0.06062200 0.93937800 0.75000000 1 Tb Tb2 1 0.19211000 0.80789000 0.40896200 1 Tb Tb3 1 0.19211000 0.80789000 0.09103800 1 Tb Tb4 1 0.80789000 0.19211000 0.59103800 1 Tb Tb5 1 0.80789000 0.19211000 0.90896200 1 Cu Cu6 1 0.58468200 0.41531800 0.52966900 1 Cu Cu7 1 0.41531800 0.58468200 0.47033100 1 Cu Cu8 1 0.34110200 0.65889800 0.75000000 1 Cu Cu9 1 0.65889800 0.34110200 0.25000000 1 Cu Cu10 1 0.58468200 0.41531800 0.97033100 1 Cu Cu11 1 0.41531800 0.58468200 0.02966900 1 Se Se12 1 0.43993000 0.56007000 0.88823700 1 Se Se13 1 0.83289100 0.16710900 0.07011800 1 Se Se14 1 0.43993000 0.56007000 0.61176300 1 Se Se15 1 0.16710900 0.83289100 0.57011800 1 Se Se16 1 0.83289100 0.16710900 0.42988200 1 Se Se17 1 0.16710900 0.83289100 0.92988200 1 Se Se18 1 0.76242000 0.23758000 0.75000000 1 Se Se19 1 0.23758000 0.76242000 0.25000000 1 Se Se20 1 0.56007000 0.43993000 0.38823700 1 Se Se21 1 0.56007000 0.43993000 0.11176300 1 " 560035,mp-560035,False,0.00855913962195487,-2.0492521815447153,2003,"# generated using pymatgen data_Tl4Ni7(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.03733408 _cell_length_b 9.03733408 _cell_length_c 6.78230107 _cell_angle_alpha 82.00772628 _cell_angle_beta 82.00772628 _cell_angle_gamma 106.23163205 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tl4Ni7(PO4)6 _chemical_formula_sum 'Tl4 Ni7 P6 O24' _cell_volume 517.38602032 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.30206000 0.30206000 0.49538000 1 Tl Tl1 1 0.73552100 0.50643900 0.46688500 1 Tl Tl2 1 0.91814500 0.91814500 0.52070700 1 Tl Tl3 1 0.50643900 0.73552100 0.46688500 1 Ni Ni4 1 0.99933100 0.99933100 0.00031700 1 Ni Ni5 1 0.36250200 0.98312000 0.17442400 1 Ni Ni6 1 0.03038900 0.63788600 0.81461900 1 Ni Ni7 1 0.38232900 0.62280300 0.99040900 1 Ni Ni8 1 0.98312000 0.36250200 0.17442400 1 Ni Ni9 1 0.63788600 0.03038900 0.81461900 1 Ni Ni10 1 0.62280300 0.38232900 0.99040900 1 P P11 1 0.30463200 0.30463200 0.98865600 1 P P12 1 0.11649600 0.71581700 0.26674300 1 P P13 1 0.71581700 0.11649600 0.26674300 1 P P14 1 0.28425100 0.89899300 0.72702100 1 P P15 1 0.70037600 0.70037600 0.99112900 1 P P16 1 0.89899300 0.28425100 0.72702100 1 O O17 1 0.98933200 0.39786500 0.85375000 1 O O18 1 0.19032100 0.19032100 0.89592100 1 O O19 1 0.66161500 0.04533000 0.49227800 1 O O20 1 0.39856700 0.22053600 0.12046500 1 O O21 1 0.02378600 0.60312400 0.13960200 1 O O22 1 0.43561300 0.43561300 0.83026100 1 O O23 1 0.27796500 0.71824400 0.77326700 1 O O24 1 0.22053600 0.39856700 0.12046500 1 O O25 1 0.89130600 0.11985100 0.19884100 1 O O26 1 0.60913000 0.78982400 0.86156000 1 O O27 1 0.33335300 0.96914000 0.50086600 1 O O28 1 0.72856300 0.29675900 0.21492500 1 O O29 1 0.78982400 0.60913000 0.86156000 1 O O30 1 0.56354000 0.56354000 0.13627900 1 O O31 1 0.80653800 0.80653800 0.10261600 1 O O32 1 0.04533000 0.66161500 0.49227800 1 O O33 1 0.39786500 0.98933200 0.85375000 1 O O34 1 0.29675900 0.72856300 0.21492500 1 O O35 1 0.60312400 0.02378600 0.13960200 1 O O36 1 0.88587500 0.10743500 0.79981400 1 O O37 1 0.96914000 0.33335300 0.50086600 1 O O38 1 0.11985100 0.89130600 0.19884100 1 O O39 1 0.71824400 0.27796500 0.77326700 1 O O40 1 0.10743500 0.88587500 0.79981400 1 " 560022,mp-560022,False,0.0,-1.1672709680434783,2003,"# generated using pymatgen data_Ba9Nb2CN10O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10550200 _cell_length_b 9.76640957 _cell_length_c 12.78696910 _cell_angle_alpha 75.92934791 _cell_angle_beta 85.63340274 _cell_angle_gamma 87.79269104 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba9Nb2CN10O _chemical_formula_sum 'Ba18 Nb4 C2 N20 O2' _cell_volume 978.80760743 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.46876500 0.62054100 0.12786700 1 Ba Ba1 1 0.49922200 0.67775000 0.57933700 1 Ba Ba2 1 0.01647400 0.07007500 0.72332000 1 Ba Ba3 1 0.98352600 0.92992500 0.27668000 1 Ba Ba4 1 0.46200100 0.92980700 0.27404900 1 Ba Ba5 1 0.01116800 0.38280700 0.89260800 1 Ba Ba6 1 0.53123500 0.37945900 0.87213300 1 Ba Ba7 1 0.73332600 0.29083900 0.15895500 1 Ba Ba8 1 0.25646500 0.01441700 0.00248500 1 Ba Ba9 1 0.50077800 0.32225000 0.42066300 1 Ba Ba10 1 0.26667400 0.70916100 0.84104500 1 Ba Ba11 1 0.53799900 0.07019300 0.72595100 1 Ba Ba12 1 0.17220000 0.58091800 0.38242700 1 Ba Ba13 1 0.82780000 0.41908200 0.61757300 1 Ba Ba14 1 0.96396300 0.76103600 0.61867300 1 Ba Ba15 1 0.74353500 0.98558300 0.99751500 1 Ba Ba16 1 0.98883200 0.61719300 0.10739200 1 Ba Ba17 1 0.03603700 0.23896400 0.38132700 1 Nb Nb18 1 0.73011700 0.63503500 0.33650500 1 Nb Nb19 1 0.26988300 0.36496500 0.66349500 1 Nb Nb20 1 0.73125100 0.70314000 0.87952300 1 Nb Nb21 1 0.26874900 0.29686000 0.12047700 1 C C22 1 0.26112900 0.93935600 0.53431800 1 C C23 1 0.73887100 0.06064400 0.46568200 1 N N24 1 0.14546100 0.32639900 0.54624200 1 N N25 1 0.80524700 0.45386300 0.30106600 1 N N26 1 0.19475300 0.54613700 0.69893400 1 N N27 1 0.45792000 0.16935800 0.08405900 1 N N28 1 0.54208000 0.83064200 0.91594100 1 N N29 1 0.69746900 0.07595600 0.37177300 1 N N30 1 0.78617300 0.05486500 0.55694100 1 N N31 1 0.21382700 0.94513500 0.44305900 1 N N32 1 0.70749600 0.63369000 0.74753100 1 N N33 1 0.26205800 0.46817000 0.00156600 1 N N34 1 0.94006400 0.80756100 0.87612100 1 N N35 1 0.73794200 0.53183000 0.99843400 1 N N36 1 0.29250400 0.36631000 0.25246900 1 N N37 1 0.50625700 0.36820300 0.62181500 1 N N38 1 0.75791100 0.79451300 0.20533800 1 N N39 1 0.24208900 0.20548700 0.79466200 1 N N40 1 0.05993600 0.19243900 0.12387900 1 N N41 1 0.30253100 0.92404400 0.62822700 1 N N42 1 0.49374300 0.63179700 0.37818500 1 N N43 1 0.85453900 0.67360100 0.45375800 1 O O44 1 0.78334600 0.20064800 0.82136200 1 O O45 1 0.21665400 0.79935200 0.17863800 1 " 1199216,mp-1199216,False,0.0,-1.0346760033987068,2003,"# generated using pymatgen data_Cs2ZnBi2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.15067500 _cell_length_b 16.04347000 _cell_length_c 18.49327300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2ZnBi2S5 _chemical_formula_sum 'Cs8 Zn4 Bi8 S20' _cell_volume 1231.48979288 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.00640700 0.37826100 1 Cs Cs1 1 0.25000000 0.50640700 0.12173900 1 Cs Cs2 1 0.75000000 0.99359300 0.62173900 1 Cs Cs3 1 0.75000000 0.49359300 0.87826100 1 Cs Cs4 1 0.25000000 0.46077900 0.61895100 1 Cs Cs5 1 0.25000000 0.96077900 0.88104900 1 Cs Cs6 1 0.75000000 0.53922100 0.38104900 1 Cs Cs7 1 0.75000000 0.03922100 0.11895100 1 Zn Zn8 1 0.25000000 0.20570000 0.64434500 1 Zn Zn9 1 0.25000000 0.70570000 0.85565500 1 Zn Zn10 1 0.75000000 0.79430000 0.35565500 1 Zn Zn11 1 0.75000000 0.29430000 0.14434500 1 Bi Bi12 1 0.25000000 0.25028800 0.98274600 1 Bi Bi13 1 0.25000000 0.75028800 0.51725400 1 Bi Bi14 1 0.75000000 0.74971200 0.01725400 1 Bi Bi15 1 0.75000000 0.24971200 0.48274600 1 Bi Bi16 1 0.25000000 0.29153500 0.30093900 1 Bi Bi17 1 0.25000000 0.79153500 0.19906100 1 Bi Bi18 1 0.75000000 0.70846500 0.69906100 1 Bi Bi19 1 0.75000000 0.20846500 0.80093900 1 S S20 1 0.25000000 0.10872500 0.74291200 1 S S21 1 0.25000000 0.60872500 0.75708800 1 S S22 1 0.75000000 0.89127500 0.25708800 1 S S23 1 0.75000000 0.39127500 0.24291200 1 S S24 1 0.25000000 0.14298800 0.52868200 1 S S25 1 0.25000000 0.64298800 0.97131800 1 S S26 1 0.75000000 0.85701200 0.47131800 1 S S27 1 0.75000000 0.35701200 0.02868200 1 S S28 1 0.25000000 0.21520000 0.15655100 1 S S29 1 0.25000000 0.71520000 0.34344900 1 S S30 1 0.75000000 0.78480000 0.84344900 1 S S31 1 0.75000000 0.28480000 0.65655100 1 S S32 1 0.25000000 0.31797200 0.85224100 1 S S33 1 0.25000000 0.81797200 0.64775900 1 S S34 1 0.75000000 0.68202800 0.14775900 1 S S35 1 0.75000000 0.18202800 0.35224100 1 S S36 1 0.25000000 0.36578500 0.43695500 1 S S37 1 0.25000000 0.86578500 0.06304500 1 S S38 1 0.75000000 0.63421500 0.56304500 1 S S39 1 0.75000000 0.13421500 0.93695500 1 " 22711,mp-22711,False,0.0,-0.5145514286363638,2003,"# generated using pymatgen data_GdAl7Au3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47567080 _cell_length_b 8.47567080 _cell_length_c 8.47567109 _cell_angle_alpha 57.24149848 _cell_angle_beta 57.24149848 _cell_angle_gamma 57.24149513 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdAl7Au3 _chemical_formula_sum 'Gd2 Al14 Au6' _cell_volume 403.18286697 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.00000000 0.00000000 0.00000000 1 Gd Gd1 1 0.50000000 0.50000000 0.50000000 1 Al Al2 1 0.93027700 0.14725900 0.33250300 1 Al Al3 1 0.33250300 0.93027700 0.14725900 1 Al Al4 1 0.14725900 0.33250300 0.93027700 1 Al Al5 1 0.56972300 0.16749700 0.35274100 1 Al Al6 1 0.35274100 0.56972300 0.16749700 1 Al Al7 1 0.16749700 0.35274100 0.56972300 1 Al Al8 1 0.06972300 0.85274100 0.66749700 1 Al Al9 1 0.66749700 0.06972300 0.85274100 1 Al Al10 1 0.75000000 0.75000000 0.75000000 1 Al Al11 1 0.25000000 0.25000000 0.25000000 1 Al Al12 1 0.83250300 0.64725900 0.43027700 1 Al Al13 1 0.64725900 0.43027700 0.83250300 1 Al Al14 1 0.43027700 0.83250300 0.64725900 1 Al Al15 1 0.85274100 0.66749700 0.06972300 1 Au Au16 1 0.25000000 0.57274700 0.92725300 1 Au Au17 1 0.92725300 0.25000000 0.57274700 1 Au Au18 1 0.57274700 0.92725300 0.25000000 1 Au Au19 1 0.75000000 0.42725300 0.07274700 1 Au Au20 1 0.07274700 0.75000000 0.42725300 1 Au Au21 1 0.42725300 0.07274700 0.75000000 1 " 680842,mp-680842,False,0.18107069134099607,-0.30197352421455925,2003,"# generated using pymatgen data_Ca5MnPb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.51820893 _cell_length_b 9.51820893 _cell_length_c 6.92257500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000646 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca5MnPb3 _chemical_formula_sum 'Ca10 Mn2 Pb6' _cell_volume 543.13618839 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.70767500 0.00000000 0.75000000 1 Ca Ca1 1 0.29232500 0.00000000 0.25000000 1 Ca Ca2 1 0.29232500 0.29232500 0.75000000 1 Ca Ca3 1 0.00000000 0.70767500 0.75000000 1 Ca Ca4 1 0.33333300 0.66666700 0.50000000 1 Ca Ca5 1 0.66666700 0.33333300 0.50000000 1 Ca Ca6 1 0.70767500 0.70767500 0.25000000 1 Ca Ca7 1 0.00000000 0.29232500 0.25000000 1 Ca Ca8 1 0.33333300 0.66666700 0.00000000 1 Ca Ca9 1 0.66666700 0.33333300 0.00000000 1 Mn Mn10 1 0.00000000 0.00000000 0.00000000 1 Mn Mn11 1 0.00000000 0.00000000 0.50000000 1 Pb Pb12 1 0.00000000 0.63752200 0.25000000 1 Pb Pb13 1 0.00000000 0.36247800 0.75000000 1 Pb Pb14 1 0.36247800 0.00000000 0.75000000 1 Pb Pb15 1 0.36247800 0.36247800 0.25000000 1 Pb Pb16 1 0.63752200 0.00000000 0.25000000 1 Pb Pb17 1 0.63752200 0.63752200 0.75000000 1 " 1192887,mp-1192887,False,0.0,-1.5537539414901482,2003,"# generated using pymatgen data_CsEuSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.60962500 _cell_length_b 6.81291300 _cell_length_c 18.25690000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEuSiS4 _chemical_formula_sum 'Cs4 Eu4 Si4 S16' _cell_volume 822.12281412 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.49914100 0.49380300 0.96622600 1 Cs Cs1 1 0.00085900 0.50619700 0.46622600 1 Cs Cs2 1 0.99914100 0.00619700 0.03377400 1 Cs Cs3 1 0.50085900 0.99380300 0.53377400 1 Eu Eu4 1 0.29040600 0.47538300 0.22769200 1 Eu Eu5 1 0.20959400 0.52461700 0.72769200 1 Eu Eu6 1 0.79040600 0.02461700 0.77230800 1 Eu Eu7 1 0.70959400 0.97538300 0.27230800 1 Si Si8 1 0.78947900 0.51826500 0.16720200 1 Si Si9 1 0.71052100 0.48173500 0.66720200 1 Si Si10 1 0.28947900 0.98173500 0.83279800 1 Si Si11 1 0.21052100 0.01826500 0.33279800 1 S S12 1 0.04441200 0.51244500 0.09707600 1 S S13 1 0.45558800 0.48755500 0.59707600 1 S S14 1 0.54441200 0.98755500 0.90292400 1 S S15 1 0.95558800 0.01244500 0.40292400 1 S S16 1 0.61264800 0.43110200 0.77709400 1 S S17 1 0.88735200 0.56889800 0.27709400 1 S S18 1 0.11264800 0.06889800 0.22290600 1 S S19 1 0.38735200 0.93110200 0.72290600 1 S S20 1 0.57434200 0.74583300 0.14489400 1 S S21 1 0.92565800 0.25416700 0.64489400 1 S S22 1 0.07434200 0.75416700 0.85510600 1 S S23 1 0.42565800 0.24583300 0.35510600 1 S S24 1 0.61180100 0.25683900 0.15467600 1 S S25 1 0.88819900 0.74316100 0.65467600 1 S S26 1 0.11180100 0.24316100 0.84532400 1 S S27 1 0.38819900 0.75683900 0.34532400 1 " 21300,mp-21300,False,0.0,-0.6590231911111112,2003,"# generated using pymatgen data_Yb5Ge4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49618800 _cell_length_b 7.86745600 _cell_length_c 15.51623600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb5Ge4 _chemical_formula_sum 'Yb20 Ge16' _cell_volume 915.08443668 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.32168800 0.17684200 0.12231800 1 Yb Yb1 1 0.82168800 0.32315800 0.37768200 1 Yb Yb2 1 0.17831200 0.67684200 0.87768200 1 Yb Yb3 1 0.67831200 0.82315800 0.62231800 1 Yb Yb4 1 0.32168800 0.17684200 0.37768200 1 Yb Yb5 1 0.82168800 0.32315800 0.12231800 1 Yb Yb6 1 0.17831200 0.67684200 0.62231800 1 Yb Yb7 1 0.67831200 0.82315800 0.87768200 1 Yb Yb8 1 0.97806400 0.82089900 0.40246900 1 Yb Yb9 1 0.47806400 0.67910100 0.09753100 1 Yb Yb10 1 0.52193600 0.32089900 0.59753100 1 Yb Yb11 1 0.02193600 0.17910100 0.90246900 1 Yb Yb12 1 0.02193600 0.17910100 0.59753100 1 Yb Yb13 1 0.52193600 0.32089900 0.90246900 1 Yb Yb14 1 0.47806400 0.67910100 0.40246900 1 Yb Yb15 1 0.97806400 0.82089900 0.09753100 1 Yb Yb16 1 0.35110900 0.00837400 0.75000000 1 Yb Yb17 1 0.85110900 0.49162600 0.75000000 1 Yb Yb18 1 0.14889100 0.50837400 0.25000000 1 Yb Yb19 1 0.64889100 0.99162600 0.25000000 1 Ge Ge20 1 0.85018800 0.52595100 0.53821700 1 Ge Ge21 1 0.35018800 0.97404900 0.96178300 1 Ge Ge22 1 0.64981200 0.02595100 0.46178300 1 Ge Ge23 1 0.14981200 0.47404900 0.03821700 1 Ge Ge24 1 0.14981200 0.47404900 0.46178300 1 Ge Ge25 1 0.64981200 0.02595100 0.03821700 1 Ge Ge26 1 0.35018800 0.97404900 0.53821700 1 Ge Ge27 1 0.85018800 0.52595100 0.96178300 1 Ge Ge28 1 0.97189200 0.89764300 0.75000000 1 Ge Ge29 1 0.47189200 0.60235700 0.75000000 1 Ge Ge30 1 0.52810800 0.39764300 0.25000000 1 Ge Ge31 1 0.02810800 0.10235700 0.25000000 1 Ge Ge32 1 0.23896000 0.37242400 0.75000000 1 Ge Ge33 1 0.73896000 0.12757600 0.75000000 1 Ge Ge34 1 0.26104000 0.87242400 0.25000000 1 Ge Ge35 1 0.76104000 0.62757600 0.25000000 1 " 19797,mp-19797,False,0.09493990985631662,-0.5014094206992338,2003,"# generated using pymatgen data_YMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09852500 _cell_length_b 7.07172700 _cell_length_c 8.03111300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural YMnGe _chemical_formula_sum 'Y4 Mn4 Ge4' _cell_volume 232.77096752 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.25000000 0.52575800 0.18066100 1 Y Y1 1 0.75000000 0.47424200 0.81933900 1 Y Y2 1 0.25000000 0.02575800 0.31933900 1 Y Y3 1 0.75000000 0.97424200 0.68066100 1 Mn Mn4 1 0.75000000 0.36847600 0.44598000 1 Mn Mn5 1 0.25000000 0.13152400 0.94598000 1 Mn Mn6 1 0.75000000 0.86847600 0.05402000 1 Mn Mn7 1 0.25000000 0.63152400 0.55402000 1 Ge Ge8 1 0.25000000 0.27486000 0.61882000 1 Ge Ge9 1 0.75000000 0.22514000 0.11882000 1 Ge Ge10 1 0.25000000 0.77486000 0.88118000 1 Ge Ge11 1 0.75000000 0.72514000 0.38118000 1 " 510015,mp-510015,False,0.0,-3.0614954804166667,2003,"# generated using pymatgen data_Ba2CoSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48559900 _cell_length_b 8.31916200 _cell_length_c 8.31916200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CoSi2O7 _chemical_formula_sum 'Ba4 Co2 Si4 O14' _cell_volume 379.64983912 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00933700 0.33417800 0.16582200 1 Ba Ba1 1 0.99066300 0.16582200 0.66582200 1 Ba Ba2 1 0.99066300 0.83417800 0.33417800 1 Ba Ba3 1 0.00933700 0.66582200 0.83417800 1 Co Co4 1 0.50000000 0.50000000 0.50000000 1 Co Co5 1 0.50000000 0.00000000 0.00000000 1 Si Si6 1 0.54139900 0.63628000 0.13628000 1 Si Si7 1 0.45860100 0.13628000 0.36372000 1 Si Si8 1 0.45860100 0.86372000 0.63628000 1 Si Si9 1 0.54139900 0.36372000 0.86372000 1 O O10 1 0.63894500 0.50000000 0.00000000 1 O O11 1 0.36105500 0.00000000 0.50000000 1 O O12 1 0.24641900 0.63907400 0.13907400 1 O O13 1 0.75358200 0.13907400 0.36092600 1 O O14 1 0.75358200 0.86092600 0.63907400 1 O O15 1 0.24641900 0.36092600 0.86092600 1 O O16 1 0.67681400 0.80421700 0.07813000 1 O O17 1 0.32318600 0.07813000 0.19578300 1 O O18 1 0.32318600 0.92187000 0.80421700 1 O O19 1 0.67681400 0.19578300 0.92187000 1 O O20 1 0.32318600 0.30421700 0.42187000 1 O O21 1 0.32318600 0.69578300 0.57813000 1 O O22 1 0.67681400 0.42187000 0.69578300 1 O O23 1 0.67681400 0.57813000 0.30421700 1 " 510558,mp-510558,False,0.0,-2.5608702566666675,2003,"# generated using pymatgen data_Rb2SrV4O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.29013700 _cell_length_b 11.29013700 _cell_length_c 5.59306800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2SrV4O12 _chemical_formula_sum 'Rb4 Sr2 V8 O24' _cell_volume 712.93268090 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.75000000 0.50000000 1 Rb Rb1 1 0.75000000 0.25000000 0.50000000 1 Rb Rb2 1 0.25000000 0.75000000 0.50000000 1 Rb Rb3 1 0.25000000 0.25000000 0.50000000 1 Sr Sr4 1 0.00000000 0.00000000 0.50000000 1 Sr Sr5 1 0.50000000 0.50000000 0.50000000 1 V V6 1 0.00000000 0.27821500 0.00000000 1 V V7 1 0.27821500 0.00000000 0.00000000 1 V V8 1 0.72178500 0.00000000 0.00000000 1 V V9 1 0.00000000 0.72178500 0.00000000 1 V V10 1 0.50000000 0.22178500 0.00000000 1 V V11 1 0.22178500 0.50000000 0.00000000 1 V V12 1 0.77821500 0.50000000 0.00000000 1 V V13 1 0.50000000 0.77821500 0.00000000 1 O O14 1 0.12925800 0.37074200 0.94191400 1 O O15 1 0.37074200 0.87074200 0.94191400 1 O O16 1 0.62925800 0.12925800 0.94191400 1 O O17 1 0.87074200 0.62925800 0.94191400 1 O O18 1 0.87074200 0.37074200 0.05808600 1 O O19 1 0.12925800 0.62925800 0.05808600 1 O O20 1 0.37074200 0.12925800 0.05808600 1 O O21 1 0.62925800 0.87074200 0.05808600 1 O O22 1 0.80592600 0.02495000 0.24200100 1 O O23 1 0.02495000 0.19407400 0.24200100 1 O O24 1 0.97505000 0.80592600 0.24200100 1 O O25 1 0.19407400 0.97505000 0.24200100 1 O O26 1 0.19407400 0.02495000 0.75799900 1 O O27 1 0.80592600 0.97505000 0.75799900 1 O O28 1 0.02495000 0.80592600 0.75799900 1 O O29 1 0.97505000 0.19407400 0.75799900 1 O O30 1 0.69407400 0.47505000 0.75799900 1 O O31 1 0.47505000 0.30592600 0.75799900 1 O O32 1 0.52495000 0.69407400 0.75799900 1 O O33 1 0.30592600 0.52495000 0.75799900 1 O O34 1 0.30592600 0.47505000 0.24200100 1 O O35 1 0.69407400 0.52495000 0.24200100 1 O O36 1 0.47505000 0.69407400 0.24200100 1 O O37 1 0.52495000 0.30592600 0.24200100 1 " 18539,mp-18539,False,0.016896100384613533,-2.2248043521153855,2003,"# generated using pymatgen data_Rb(WO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49099400 _cell_length_b 7.49099391 _cell_length_c 7.69945200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000040 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb(WO3)3 _chemical_formula_sum 'Rb2 W6 O18' _cell_volume 374.17032318 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.50197600 1 Rb Rb1 1 0.00000000 0.00000000 0.00197600 1 W W2 1 0.51354300 0.00000400 0.75001900 1 W W3 1 0.51353900 0.51354300 0.25001900 1 W W4 1 0.00000400 0.48646100 0.25001900 1 W W5 1 0.99999600 0.51353900 0.75001900 1 W W6 1 0.48646100 0.48645700 0.75001900 1 W W7 1 0.48645700 0.99999600 0.25001900 1 O O8 1 0.50002600 0.00009300 0.50000100 1 O O9 1 0.49993400 0.50002600 0.00000100 1 O O10 1 0.00009300 0.50006600 0.00000100 1 O O11 1 0.99990700 0.49993400 0.50000100 1 O O12 1 0.50006600 0.49997400 0.50000100 1 O O13 1 0.49997400 0.99990700 0.00000100 1 O O14 1 0.78669900 0.57756200 0.75004400 1 O O15 1 0.20913700 0.78669900 0.25004400 1 O O16 1 0.42247700 0.21331800 0.24994300 1 O O17 1 0.20915900 0.42247700 0.74994300 1 O O18 1 0.21331800 0.79084100 0.74994300 1 O O19 1 0.78668200 0.20915900 0.24994300 1 O O20 1 0.79084100 0.57752300 0.24994300 1 O O21 1 0.57752300 0.78668200 0.74994300 1 O O22 1 0.21330100 0.42243800 0.25004400 1 O O23 1 0.79086300 0.21330100 0.75004400 1 O O24 1 0.42243800 0.20913700 0.75004400 1 O O25 1 0.57756200 0.79086300 0.25004400 1 " 569970,mp-569970,False,0.0,-1.138780726223958,2003,"# generated using pymatgen data_ZrHg3(SeBr3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.79328300 _cell_length_b 7.18728500 _cell_length_c 13.89566734 _cell_angle_alpha 88.00183514 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrHg3(SeBr3)2 _chemical_formula_sum 'Zr2 Hg6 Se4 Br12' _cell_volume 777.85843713 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.50000000 0.00000000 1 Zr Zr1 1 0.50000000 0.50000000 0.50000000 1 Hg Hg2 1 0.19985900 0.00711400 0.23860200 1 Hg Hg3 1 0.80014100 0.99288600 0.76139800 1 Hg Hg4 1 0.30014100 0.00711400 0.73860200 1 Hg Hg5 1 0.69985900 0.99288600 0.26139800 1 Hg Hg6 1 0.50000000 0.00000000 0.00000000 1 Hg Hg7 1 0.00000000 0.00000000 0.50000000 1 Se Se8 1 0.54190300 0.16220800 0.83190900 1 Se Se9 1 0.95809700 0.16220800 0.33190900 1 Se Se10 1 0.45809700 0.83779200 0.16809100 1 Se Se11 1 0.04190300 0.83779200 0.66809100 1 Br Br12 1 0.20242500 0.36907800 0.56368700 1 Br Br13 1 0.05018700 0.35644100 0.82930500 1 Br Br14 1 0.44981300 0.35644100 0.32930500 1 Br Br15 1 0.70242500 0.63092200 0.93631300 1 Br Br16 1 0.29757500 0.36907800 0.06368700 1 Br Br17 1 0.14651000 0.81797700 0.93878000 1 Br Br18 1 0.55018700 0.64355900 0.67069500 1 Br Br19 1 0.85349000 0.18202300 0.06122000 1 Br Br20 1 0.79757500 0.63092200 0.43631300 1 Br Br21 1 0.64651000 0.18202300 0.56122000 1 Br Br22 1 0.94981300 0.64355900 0.17069500 1 Br Br23 1 0.35349000 0.81797700 0.43878000 1 " 18807,mp-18807,False,0.03229208545454565,-2.138217363181818,2003,"# generated using pymatgen data_V2Zn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.09547375 _cell_length_b 5.51410624 _cell_length_c 5.51410564 _cell_angle_alpha 101.14455161 _cell_angle_beta 101.47366089 _cell_angle_gamma 101.47366580 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Zn2O7 _chemical_formula_sum 'V2 Zn2 O7' _cell_volume 144.35999520 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.90335200 0.22334300 0.22334400 1 V V1 1 0.09664800 0.77665600 0.77665600 1 Zn Zn2 1 0.50000000 0.31608000 0.68391900 1 Zn Zn3 1 0.50000000 0.68392100 0.31608000 1 O O4 1 0.22497100 0.41906600 0.41906600 1 O O5 1 0.77502700 0.58093400 0.58093300 1 O O6 1 0.29046500 0.95255500 0.61915100 1 O O7 1 0.70953500 0.38084900 0.04744600 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.70953500 0.04744700 0.38084900 1 O O10 1 0.29046500 0.61915000 0.95255400 1 " 1102076,mp-1102076,False,0.0,-0.6085776316666672,2003,"# generated using pymatgen data_EuMgPd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.39391500 _cell_length_b 7.52855900 _cell_length_c 8.64282400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuMgPd _chemical_formula_sum 'Eu4 Mg4 Pd4' _cell_volume 285.90330696 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.03002200 0.32303200 1 Eu Eu1 1 0.25000000 0.53002200 0.17696800 1 Eu Eu2 1 0.75000000 0.96997800 0.67696800 1 Eu Eu3 1 0.75000000 0.46997800 0.82303200 1 Mg Mg4 1 0.25000000 0.13719200 0.93768200 1 Mg Mg5 1 0.25000000 0.63719200 0.56231800 1 Mg Mg6 1 0.75000000 0.86280800 0.06231800 1 Mg Mg7 1 0.75000000 0.36280800 0.43768200 1 Pd Pd8 1 0.25000000 0.27407400 0.62212200 1 Pd Pd9 1 0.25000000 0.77407400 0.87787800 1 Pd Pd10 1 0.75000000 0.72592600 0.37787800 1 Pd Pd11 1 0.75000000 0.22592600 0.12212200 1 " 1193064,mp-1193064,False,0.0,-1.7258753043472912,2003,"# generated using pymatgen data_CsDySiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40610900 _cell_length_b 6.74577200 _cell_length_c 18.04430700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDySiS4 _chemical_formula_sum 'Cs4 Dy4 Si4 S16' _cell_volume 779.76940236 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50157100 0.49352000 0.96692600 1 Cs Cs1 1 0.99842900 0.50648000 0.46692600 1 Cs Cs2 1 0.00157100 0.00648000 0.03307400 1 Cs Cs3 1 0.49842900 0.99352000 0.53307400 1 Dy Dy4 1 0.29188200 0.47949600 0.22864300 1 Dy Dy5 1 0.20811800 0.52050400 0.72864300 1 Dy Dy6 1 0.79188200 0.02050400 0.77135700 1 Dy Dy7 1 0.70811800 0.97949600 0.27135700 1 Si Si8 1 0.79088300 0.51733700 0.16967000 1 Si Si9 1 0.70911700 0.48266300 0.66967000 1 Si Si10 1 0.29088300 0.98266300 0.83033000 1 Si Si11 1 0.20911700 0.01733700 0.33033000 1 S S12 1 0.05333800 0.51106400 0.09887400 1 S S13 1 0.44666200 0.48893600 0.59887400 1 S S14 1 0.55333800 0.98893600 0.90112600 1 S S15 1 0.94666200 0.01106400 0.40112600 1 S S16 1 0.60491500 0.42298600 0.77936300 1 S S17 1 0.89508500 0.57701400 0.27936300 1 S S18 1 0.10491500 0.07701400 0.22063700 1 S S19 1 0.39508500 0.92298600 0.72063700 1 S S20 1 0.56825300 0.74730200 0.14895700 1 S S21 1 0.93174700 0.25269800 0.64895700 1 S S22 1 0.06825300 0.75269800 0.85104300 1 S S23 1 0.43174700 0.24730200 0.35104300 1 S S24 1 0.60463500 0.25430400 0.15866000 1 S S25 1 0.89536500 0.74569600 0.65866000 1 S S26 1 0.10463500 0.24569600 0.84134000 1 S S27 1 0.39536500 0.75430400 0.34134000 1 " 554183,mp-554183,False,0.0,-1.3770987780208335,2003,"# generated using pymatgen data_ZrHg3(SCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54457600 _cell_length_b 6.78409000 _cell_length_c 13.28434328 _cell_angle_alpha 88.52742530 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrHg3(SCl3)2 _chemical_formula_sum 'Zr2 Hg6 S4 Cl12' _cell_volume 679.70908482 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.50000000 0.50000000 1 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Hg Hg2 1 0.79472500 0.99156600 0.75952400 1 Hg Hg3 1 0.20527500 0.00843400 0.24047600 1 Hg Hg4 1 0.29472500 0.00843400 0.74047600 1 Hg Hg5 1 0.70527500 0.99156600 0.25952400 1 Hg Hg6 1 0.00000000 0.00000000 0.50000000 1 Hg Hg7 1 0.50000000 0.00000000 0.00000000 1 S S8 1 0.96095800 0.15260800 0.33200700 1 S S9 1 0.46095800 0.84739200 0.16799300 1 S S10 1 0.53904200 0.15260800 0.83200700 1 S S11 1 0.03904200 0.84739200 0.66799300 1 Cl Cl12 1 0.95055900 0.64751600 0.16726800 1 Cl Cl13 1 0.28700000 0.36694700 0.06376800 1 Cl Cl14 1 0.71300000 0.63305300 0.93623200 1 Cl Cl15 1 0.54944100 0.64751600 0.66726800 1 Cl Cl16 1 0.78700000 0.63305300 0.43623200 1 Cl Cl17 1 0.85317200 0.18654900 0.05941700 1 Cl Cl18 1 0.45055900 0.35248400 0.33273200 1 Cl Cl19 1 0.04944100 0.35248400 0.83273200 1 Cl Cl20 1 0.14682800 0.81345100 0.94058300 1 Cl Cl21 1 0.21300000 0.36694700 0.56376800 1 Cl Cl22 1 0.64682800 0.18654900 0.55941700 1 Cl Cl23 1 0.35317200 0.81345100 0.44058300 1 " 569871,mp-569871,False,0.0038356686666674022,-0.4524305572222218,2003,"# generated using pymatgen data_Tm6CoBi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26741439 _cell_length_b 8.26741439 _cell_length_c 4.05716700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000314 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm6CoBi2 _chemical_formula_sum 'Tm6 Co1 Bi2' _cell_volume 240.15570914 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.61012000 0.50000000 1 Tm Tm1 1 0.23078700 0.00000000 0.00000000 1 Tm Tm2 1 0.38988000 0.38988000 0.50000000 1 Tm Tm3 1 0.00000000 0.23078700 0.00000000 1 Tm Tm4 1 0.76921300 0.76921300 0.00000000 1 Tm Tm5 1 0.61012000 0.00000000 0.50000000 1 Co Co6 1 0.00000000 0.00000000 0.50000000 1 Bi Bi7 1 0.66666700 0.33333300 0.00000000 1 Bi Bi8 1 0.33333300 0.66666700 0.00000000 1 " 570931,mp-570931,False,0.0010040048935611168,-0.7538971268247119,2003,"# generated using pymatgen data_SrLi3MnN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22823716 _cell_length_b 7.22823716 _cell_length_c 7.22823703 _cell_angle_alpha 47.90653382 _cell_angle_beta 47.90653382 _cell_angle_gamma 47.90653446 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLi3MnN3 _chemical_formula_sum 'Sr2 Li6 Mn2 N6' _cell_volume 190.47245777 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33756400 0.33756400 0.33756400 1 Sr Sr1 1 0.66243600 0.66243600 0.66243600 1 Li Li2 1 0.47666900 0.23603700 0.89533800 1 Li Li3 1 0.89533800 0.47666900 0.23603700 1 Li Li4 1 0.76396300 0.10466200 0.52333100 1 Li Li5 1 0.23603700 0.89533800 0.47666900 1 Li Li6 1 0.10466200 0.52333100 0.76396300 1 Li Li7 1 0.52333100 0.76396300 0.10466200 1 Mn Mn8 1 0.06698300 0.06698300 0.06698300 1 Mn Mn9 1 0.93301700 0.93301700 0.93301700 1 N N10 1 0.62009600 0.90508600 0.20538600 1 N N11 1 0.79461400 0.37990400 0.09491400 1 N N12 1 0.37990400 0.09491400 0.79461400 1 N N13 1 0.09491400 0.79461400 0.37990400 1 N N14 1 0.20538600 0.62009600 0.90508600 1 N N15 1 0.90508600 0.20538600 0.62009600 1 " 22765,mp-22765,False,0.0,-0.7355274875000006,2003,"# generated using pymatgen data_Eu2Si3Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.32298436 _cell_length_b 8.32298436 _cell_length_c 4.31484500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000290 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Si3Pd _chemical_formula_sum 'Eu4 Si6 Pd2' _cell_volume 258.85346091 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.50000000 0.50000000 0.00000000 1 Eu Eu1 1 0.00000000 0.50000000 0.00000000 1 Eu Eu2 1 0.50000000 0.00000000 0.00000000 1 Eu Eu3 1 0.00000000 0.00000000 0.00000000 1 Si Si4 1 0.83592400 0.67184900 0.50000000 1 Si Si5 1 0.16407600 0.83592400 0.50000000 1 Si Si6 1 0.67184900 0.83592400 0.50000000 1 Si Si7 1 0.16407600 0.32815100 0.50000000 1 Si Si8 1 0.83592400 0.16407600 0.50000000 1 Si Si9 1 0.32815100 0.16407600 0.50000000 1 Pd Pd10 1 0.33333300 0.66666700 0.50000000 1 Pd Pd11 1 0.66666700 0.33333300 0.50000000 1 " 569477,mp-569477,False,0.0,-0.9206797034210529,2003,"# generated using pymatgen data_La10Al5Br4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.67943179 _cell_length_b 17.67943179 _cell_length_c 17.67943179 _cell_angle_alpha 152.91761273 _cell_angle_beta 152.91761273 _cell_angle_gamma 38.67477558 _symmetry_Int_Tables_number 1 _chemical_formula_structural La10Al5Br4 _chemical_formula_sum 'La20 Al10 Br8' _cell_volume 1143.44037939 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.65224200 0.65224200 0.00000000 1 La La1 1 0.60033700 0.10033700 0.84376100 1 La La2 1 0.03521200 0.87185100 0.50000000 1 La La3 1 0.37185100 0.53521200 0.50000000 1 La La4 1 0.39966300 0.89966300 0.15623900 1 La La5 1 0.74342400 0.24342400 0.84376100 1 La La6 1 0.96478800 0.12814900 0.50000000 1 La La7 1 0.87185100 0.37185100 0.83663900 1 La La8 1 0.46478800 0.96478800 0.83663900 1 La La9 1 0.34775800 0.34775800 0.00000000 1 La La10 1 0.10033700 0.25657600 0.50000000 1 La La11 1 0.25657600 0.75657600 0.15623900 1 La La12 1 0.75657600 0.60033700 0.50000000 1 La La13 1 0.12814900 0.62814900 0.16336100 1 La La14 1 0.15224200 0.15224200 0.00000000 1 La La15 1 0.84775800 0.84775800 0.00000000 1 La La16 1 0.24342400 0.39966300 0.50000000 1 La La17 1 0.53521200 0.03521200 0.16336100 1 La La18 1 0.62814900 0.46478800 0.50000000 1 La La19 1 0.89966300 0.74342400 0.50000000 1 Al Al20 1 0.25401500 0.75401500 0.73816000 1 Al Al21 1 0.48414600 0.74598500 0.50000000 1 Al Al22 1 0.51585400 0.25401500 0.50000000 1 Al Al23 1 0.24598500 0.98414600 0.50000000 1 Al Al24 1 0.75000000 0.75000000 0.00000000 1 Al Al25 1 0.74598500 0.24598500 0.26184000 1 Al Al26 1 0.75401500 0.01585400 0.50000000 1 Al Al27 1 0.01585400 0.51585400 0.26184000 1 Al Al28 1 0.98414600 0.48414600 0.73816000 1 Al Al29 1 0.25000000 0.25000000 0.00000000 1 Br Br30 1 0.14216700 0.64216700 0.78433300 1 Br Br31 1 0.35783300 0.14216700 0.50000000 1 Br Br32 1 0.64216700 0.85783300 0.50000000 1 Br Br33 1 0.44413900 0.44413900 0.00000000 1 Br Br34 1 0.94413900 0.94413900 0.00000000 1 Br Br35 1 0.55586100 0.55586100 0.00000000 1 Br Br36 1 0.05586100 0.05586100 0.00000000 1 Br Br37 1 0.85783300 0.35783300 0.21566700 1 " 571020,mp-571020,False,0.0,-0.3310659535862068,2003,"# generated using pymatgen data_CsMgH3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15760700 _cell_length_b 8.61119600 _cell_length_c 10.01945400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsMgH3 _chemical_formula_sum 'Cs6 Mg6 H18' _cell_volume 531.27514359 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.66605900 0.27915100 1 Cs Cs1 1 0.50000000 0.18181000 0.50000000 1 Cs Cs2 1 0.00000000 0.33394100 0.77915100 1 Cs Cs3 1 0.00000000 0.81819000 0.00000000 1 Cs Cs4 1 0.00000000 0.33394100 0.22084900 1 Cs Cs5 1 0.50000000 0.66605900 0.72084900 1 Mg Mg6 1 0.50000000 0.07338800 0.13948200 1 Mg Mg7 1 0.50000000 0.36477800 0.00000000 1 Mg Mg8 1 0.00000000 0.92661200 0.63948200 1 Mg Mg9 1 0.50000000 0.07338800 0.86051800 1 Mg Mg10 1 0.00000000 0.63522200 0.50000000 1 Mg Mg11 1 0.00000000 0.92661200 0.36051800 1 H H12 1 0.79928900 0.83320500 0.50000000 1 H H13 1 0.70071100 0.16679500 0.00000000 1 H H14 1 0.73545900 0.50204800 0.00000000 1 H H15 1 0.23545900 0.49795200 0.50000000 1 H H16 1 0.76454100 0.49795200 0.50000000 1 H H17 1 0.26454100 0.50204800 0.00000000 1 H H18 1 0.50000000 0.90645600 0.00000000 1 H H19 1 0.00000000 0.70842400 0.69853200 1 H H20 1 0.00000000 0.09354400 0.50000000 1 H H21 1 0.50000000 0.29157600 0.19853200 1 H H22 1 0.00000000 0.70842400 0.30146800 1 H H23 1 0.29928900 0.16679500 0.00000000 1 H H24 1 0.75000000 0.00000000 0.25000000 1 H H25 1 0.50000000 0.29157600 0.80146800 1 H H26 1 0.20071100 0.83320500 0.50000000 1 H H27 1 0.25000000 0.00000000 0.25000000 1 H H28 1 0.75000000 0.00000000 0.75000000 1 H H29 1 0.25000000 0.00000000 0.75000000 1 " 569398,mp-569398,False,0.0,-0.9739285795454545,2003,"# generated using pymatgen data_La4Al5Br2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.87201445 _cell_length_b 11.87201445 _cell_length_c 4.36389300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.68466155 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4Al5Br2 _chemical_formula_sum 'La8 Al10 Br4' _cell_volume 613.79627564 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.73494900 0.73494900 0.00000000 1 La La1 1 0.04030600 0.67689200 0.50000000 1 La La2 1 0.36371200 0.63628800 0.00000000 1 La La3 1 0.95969400 0.32310800 0.50000000 1 La La4 1 0.26505100 0.26505100 0.00000000 1 La La5 1 0.63628800 0.36371200 0.00000000 1 La La6 1 0.67689200 0.04030600 0.50000000 1 La La7 1 0.32310800 0.95969400 0.50000000 1 Al Al8 1 0.57915800 0.57915800 0.50000000 1 Al Al9 1 0.42084200 0.42084200 0.50000000 1 Al Al10 1 0.21609400 0.47971800 0.50000000 1 Al Al11 1 0.78390600 0.52028200 0.50000000 1 Al Al12 1 0.52856100 0.89797300 0.00000000 1 Al Al13 1 0.52028200 0.78390600 0.50000000 1 Al Al14 1 0.47143900 0.10202700 0.00000000 1 Al Al15 1 0.10202700 0.47143900 0.00000000 1 Al Al16 1 0.47971800 0.21609400 0.50000000 1 Al Al17 1 0.89797300 0.52856100 0.00000000 1 Br Br18 1 0.87736600 0.87736600 0.50000000 1 Br Br19 1 0.17226600 0.82773400 0.00000000 1 Br Br20 1 0.12263400 0.12263400 0.50000000 1 Br Br21 1 0.82773400 0.17226600 0.00000000 1 " 1192909,mp-1192909,False,0.15630874571428244,-2.5334059664285715,2003,"# generated using pymatgen data_UBiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99145800 _cell_length_b 7.50289300 _cell_length_c 10.42108930 _cell_angle_alpha 46.85362081 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UBiO5 _chemical_formula_sum 'U4 Bi4 O20' _cell_volume 455.88787665 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50159900 0.15763700 0.18643000 1 U U1 1 0.99840100 0.15763700 0.68643000 1 U U2 1 0.49840100 0.84236300 0.81357000 1 U U3 1 0.00159900 0.84236300 0.31357000 1 Bi Bi4 1 0.11470900 0.57016200 0.82138400 1 Bi Bi5 1 0.38529100 0.57016200 0.32138400 1 Bi Bi6 1 0.88529100 0.42983800 0.17861600 1 Bi Bi7 1 0.61470900 0.42983800 0.67861600 1 O O8 1 0.09554300 0.86294000 0.46558600 1 O O9 1 0.40445700 0.86294000 0.96558600 1 O O10 1 0.90445700 0.13706000 0.53441400 1 O O11 1 0.59554300 0.13706000 0.03441400 1 O O12 1 0.39771200 0.21186000 0.31743000 1 O O13 1 0.10228800 0.21186000 0.81743000 1 O O14 1 0.60228800 0.78814000 0.68257000 1 O O15 1 0.89771200 0.78814000 0.18257000 1 O O16 1 0.35413100 0.47847700 0.94694900 1 O O17 1 0.14586900 0.47847700 0.44694900 1 O O18 1 0.64586900 0.52152300 0.05305100 1 O O19 1 0.85413100 0.52152300 0.55305100 1 O O20 1 0.00264800 0.73875800 0.91158600 1 O O21 1 0.49735200 0.73875800 0.41158600 1 O O22 1 0.99735200 0.26124200 0.08841400 1 O O23 1 0.50264800 0.26124200 0.58841400 1 O O24 1 0.23797900 0.94334900 0.69458100 1 O O25 1 0.26202100 0.94334900 0.19458100 1 O O26 1 0.76202100 0.05665100 0.30541900 1 O O27 1 0.73797900 0.05665100 0.80541900 1 " 510022,mp-510022,False,0.016736007500009364,-1.3406867188226088,2003,"# generated using pymatgen data_MnH10SeO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.33169200 _cell_length_b 6.44999853 _cell_length_c 11.12542764 _cell_angle_alpha 75.39199224 _cell_angle_beta 81.64081242 _cell_angle_gamma 70.45233553 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH10SeO9 _chemical_formula_sum 'Mn2 H20 Se2 O18' _cell_volume 413.39952085 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.50000000 0.50000000 1 H H2 1 0.73740500 0.89418100 0.85726100 1 H H3 1 0.26259500 0.10581900 0.14273900 1 H H4 1 0.75978800 0.71573000 0.98876300 1 H H5 1 0.24021200 0.28427000 0.01123700 1 H H6 1 0.88327000 0.34687800 0.79294000 1 H H7 1 0.11673000 0.65312200 0.20706000 1 H H8 1 0.65008900 0.35518200 0.87092900 1 H H9 1 0.34991100 0.64481800 0.12907100 1 H H10 1 0.55368800 0.59580300 0.60959400 1 H H11 1 0.44631200 0.40419700 0.39040600 1 H H12 1 0.64048800 0.32418800 0.62978800 1 H H13 1 0.35951200 0.67581200 0.37021200 1 H H14 1 0.09717600 0.81354900 0.60070700 1 H H15 1 0.90282400 0.18645100 0.39929300 1 H H16 1 0.82946200 0.86824300 0.62445900 1 H H17 1 0.17053800 0.13175700 0.37554100 1 H H18 1 0.30261300 0.60601000 0.87436600 1 H H19 1 0.69738700 0.39399000 0.12563400 1 H H20 1 0.27957400 0.43083400 0.80544300 1 H H21 1 0.72042600 0.56916600 0.19455700 1 Se Se22 1 0.35153600 0.01767300 0.71219600 1 Se Se23 1 0.64846400 0.98232700 0.28780400 1 O O24 1 0.28392700 0.89944800 0.85934400 1 O O25 1 0.71607300 0.10055200 0.14065600 1 O O26 1 0.17101500 0.28024500 0.67545000 1 O O27 1 0.82898500 0.71975500 0.32455000 1 O O28 1 0.34627500 0.85651300 0.61708400 1 O O29 1 0.65372500 0.14348700 0.38291600 1 O O30 1 0.61066600 0.04005800 0.70566900 1 O O31 1 0.38933400 0.95994200 0.29433100 1 O O32 1 0.83294100 0.81695600 0.92812800 1 O O33 1 0.16705900 0.18304400 0.07187200 1 O O34 1 0.81455000 0.31583700 0.87768000 1 O O35 1 0.18545000 0.68416300 0.12232000 1 O O36 1 0.68522700 0.46241300 0.60019700 1 O O37 1 0.31477300 0.53758700 0.39980300 1 O O38 1 0.96759900 0.76729400 0.58994000 1 O O39 1 0.03240100 0.23270600 0.41006000 1 O O40 1 0.35012900 0.44240900 0.87535300 1 O O41 1 0.64987100 0.55759100 0.12464700 1 " 510056,mp-510056,False,0.07495359425000636,-2.0777873745,2003,"# generated using pymatgen data_CaV4(CuO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41600809 _cell_length_b 6.41600809 _cell_length_c 6.41600809 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaV4(CuO4)3 _chemical_formula_sum 'Ca1 V4 Cu3 O12' _cell_volume 203.31659069 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.50000000 0.50000000 0.50000000 1 V V2 1 0.00000000 0.50000000 0.00000000 1 V V3 1 0.00000000 0.00000000 0.50000000 1 V V4 1 0.50000000 0.00000000 0.00000000 1 Cu Cu5 1 0.50000000 0.50000000 0.00000000 1 Cu Cu6 1 0.50000000 0.00000000 0.50000000 1 Cu Cu7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.17961200 0.87736400 0.69775200 1 O O9 1 0.17961200 0.48185900 0.30224800 1 O O10 1 0.82038800 0.51814100 0.69775200 1 O O11 1 0.30224800 0.17961200 0.48185900 1 O O12 1 0.87736400 0.69775200 0.17961200 1 O O13 1 0.12263600 0.30224800 0.82038800 1 O O14 1 0.30224800 0.82038800 0.12263600 1 O O15 1 0.48185900 0.30224800 0.17961200 1 O O16 1 0.82038800 0.12263600 0.30224800 1 O O17 1 0.69775200 0.17961200 0.87736400 1 O O18 1 0.69775200 0.82038800 0.51814100 1 O O19 1 0.51814100 0.69775200 0.82038800 1 " 510057,mp-510057,False,0.020351966919198716,-3.0234918385795453,2003,"# generated using pymatgen data_Gd3NbS3O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67624600 _cell_length_b 7.63882200 _cell_length_c 14.34444900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd3NbS3O4 _chemical_formula_sum 'Gd12 Nb4 S12 O16' _cell_volume 731.54760317 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.77575900 0.74982300 0.58138400 1 Gd Gd1 1 0.22424100 0.24982300 0.41861600 1 Gd Gd2 1 0.72424100 0.24982300 0.08138400 1 Gd Gd3 1 0.27575900 0.74982300 0.91861600 1 Gd Gd4 1 0.21658600 0.00550200 0.65660800 1 Gd Gd5 1 0.78341400 0.50550200 0.34339200 1 Gd Gd6 1 0.28341400 0.50550200 0.15660800 1 Gd Gd7 1 0.71658600 0.00550200 0.84339200 1 Gd Gd8 1 0.22590100 0.49511600 0.66512500 1 Gd Gd9 1 0.77409900 0.99511600 0.33487500 1 Gd Gd10 1 0.27409900 0.99511600 0.16512500 1 Gd Gd11 1 0.72590100 0.49511600 0.83487500 1 Nb Nb12 1 0.81578400 0.26167000 0.57230500 1 Nb Nb13 1 0.18421600 0.76167000 0.42769500 1 Nb Nb14 1 0.68421600 0.76167000 0.07230500 1 Nb Nb15 1 0.31578400 0.26167000 0.92769500 1 S S16 1 0.50221100 0.75682200 0.72649600 1 S S17 1 0.49778900 0.25682200 0.27350400 1 S S18 1 0.99778900 0.25682200 0.22649600 1 S S19 1 0.00221100 0.75682200 0.77350400 1 S S20 1 0.54567900 0.24266300 0.70235400 1 S S21 1 0.45432100 0.74266300 0.29764600 1 S S22 1 0.95432100 0.74266300 0.20235400 1 S S23 1 0.04567900 0.24266300 0.79764600 1 S S24 1 0.47518800 0.97549500 0.49401800 1 S S25 1 0.52481200 0.47549500 0.50598200 1 S S26 1 0.02481200 0.47549500 0.99401800 1 S S27 1 0.97518800 0.97549500 0.00598200 1 O O28 1 0.85618900 0.24378500 0.43674100 1 O O29 1 0.14381100 0.74378500 0.56325900 1 O O30 1 0.64381100 0.74378500 0.93674100 1 O O31 1 0.35618900 0.24378500 0.06325900 1 O O32 1 0.87548500 0.02712100 0.61518300 1 O O33 1 0.12451500 0.52712100 0.38481700 1 O O34 1 0.62451500 0.52712100 0.11518300 1 O O35 1 0.37548500 0.02712100 0.88481700 1 O O36 1 0.88199500 0.47945800 0.63290400 1 O O37 1 0.11800500 0.97945800 0.36709600 1 O O38 1 0.61800500 0.97945800 0.13290400 1 O O39 1 0.38199500 0.47945800 0.86709600 1 O O40 1 0.13488300 0.25892600 0.57261100 1 O O41 1 0.86511700 0.75892600 0.42738900 1 O O42 1 0.36511700 0.75892600 0.07261100 1 O O43 1 0.63488300 0.25892600 0.92738900 1 " 510283,mp-510283,False,0.0,-1.0727166149924572,2003,"# generated using pymatgen data_CsGaSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.29842600 _cell_length_b 6.91203500 _cell_length_c 7.96936651 _cell_angle_alpha 73.47369705 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGaSe3 _chemical_formula_sum 'Cs4 Ga4 Se12' _cell_volume 702.27600091 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.58089100 0.78567900 0.74682500 1 Cs Cs1 1 0.08089100 0.71432100 0.25317500 1 Cs Cs2 1 0.41910900 0.21432100 0.25317500 1 Cs Cs3 1 0.91910900 0.28567900 0.74682500 1 Ga Ga4 1 0.72799400 0.85712200 0.18248700 1 Ga Ga5 1 0.22799400 0.64287800 0.81751300 1 Ga Ga6 1 0.27200600 0.14287800 0.81751300 1 Ga Ga7 1 0.77200600 0.35712200 0.18248700 1 Se Se8 1 0.92150200 0.15353500 0.29430700 1 Se Se9 1 0.42150200 0.34646500 0.70569300 1 Se Se10 1 0.07849800 0.84646500 0.70569300 1 Se Se11 1 0.57849800 0.65353500 0.29430700 1 Se Se12 1 0.32579700 0.81301500 0.99368800 1 Se Se13 1 0.82579700 0.68698500 0.00631200 1 Se Se14 1 0.67420300 0.18698500 0.00631200 1 Se Se15 1 0.17420300 0.31301500 0.99368800 1 Se Se16 1 0.82447900 0.86358500 0.44420100 1 Se Se17 1 0.32447900 0.63641500 0.55579900 1 Se Se18 1 0.17552100 0.13641500 0.55579900 1 Se Se19 1 0.67552100 0.36358500 0.44420100 1 " 510279,mp-510279,False,0.0,-1.6867556049999994,2003,"# generated using pymatgen data_ZnAsHPbO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.19840400 _cell_length_b 7.81000500 _cell_length_c 9.47579300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnAsHPbO5 _chemical_formula_sum 'Zn4 As4 H4 Pb4 O20' _cell_volume 458.71902883 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.23086500 0.22965500 0.51247300 1 Zn Zn1 1 0.73086500 0.27034500 0.48752700 1 Zn Zn2 1 0.76913500 0.72965500 0.98752700 1 Zn Zn3 1 0.26913500 0.77034500 0.01247300 1 As As4 1 0.98612400 0.37696400 0.81475900 1 As As5 1 0.48612400 0.12303600 0.18524100 1 As As6 1 0.01387600 0.87696400 0.68524100 1 As As7 1 0.51387600 0.62303600 0.31475900 1 H H8 1 0.51185600 0.00429900 0.51055100 1 H H9 1 0.01185600 0.49570100 0.48944900 1 H H10 1 0.48814400 0.50429900 0.98944900 1 H H11 1 0.98814400 0.99570100 0.01055100 1 Pb Pb12 1 0.03362500 0.36868000 0.17144700 1 Pb Pb13 1 0.53362500 0.13132000 0.82855300 1 Pb Pb14 1 0.96637500 0.86868000 0.32855300 1 Pb Pb15 1 0.46637500 0.63132000 0.67144700 1 O O16 1 0.49265700 0.44638300 0.42625200 1 O O17 1 0.99265700 0.05361700 0.57374800 1 O O18 1 0.50734300 0.94638300 0.07374800 1 O O19 1 0.00734300 0.55361700 0.92625200 1 O O20 1 0.43868500 0.29580700 0.07661300 1 O O21 1 0.93868500 0.20419300 0.92338700 1 O O22 1 0.56131500 0.79580700 0.42338700 1 O O23 1 0.06131500 0.70419300 0.57661300 1 O O24 1 0.72749700 0.14271400 0.27801800 1 O O25 1 0.22749700 0.35728600 0.72198200 1 O O26 1 0.27250300 0.64271400 0.22198200 1 O O27 1 0.77250300 0.85728600 0.77801800 1 O O28 1 0.73929400 0.61142500 0.20562400 1 O O29 1 0.23929400 0.88857500 0.79437600 1 O O30 1 0.26070600 0.11142500 0.29437600 1 O O31 1 0.76070600 0.38857500 0.70562400 1 O O32 1 0.50452100 0.11455000 0.56212100 1 O O33 1 0.00452100 0.38545000 0.43787900 1 O O34 1 0.49547900 0.61455000 0.93787900 1 O O35 1 0.99547900 0.88545000 0.06212100 1 " 570482,mp-570482,False,0.0,-0.39657863600000026,2003,"# generated using pymatgen data_Ba(AlGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.32474900 _cell_length_b 10.29351800 _cell_length_c 11.08905200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(AlGe)2 _chemical_formula_sum 'Ba4 Al8 Ge8' _cell_volume 493.65001579 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.25182900 0.67490100 1 Ba Ba1 1 0.75000000 0.75182900 0.82509900 1 Ba Ba2 1 0.25000000 0.74817100 0.32509900 1 Ba Ba3 1 0.25000000 0.24817100 0.17490100 1 Al Al4 1 0.25000000 0.04290900 0.88159400 1 Al Al5 1 0.75000000 0.89886100 0.54699900 1 Al Al6 1 0.75000000 0.45709100 0.38159400 1 Al Al7 1 0.75000000 0.39886100 0.95300100 1 Al Al8 1 0.25000000 0.60113900 0.04699900 1 Al Al9 1 0.25000000 0.54290900 0.61840600 1 Al Al10 1 0.75000000 0.95709100 0.11840600 1 Al Al11 1 0.25000000 0.10113900 0.45300100 1 Ge Ge12 1 0.25000000 0.35437100 0.45974600 1 Ge Ge13 1 0.75000000 0.64562900 0.54025400 1 Ge Ge14 1 0.25000000 0.47564500 0.84321300 1 Ge Ge15 1 0.75000000 0.52435500 0.15678700 1 Ge Ge16 1 0.75000000 0.02435500 0.34321300 1 Ge Ge17 1 0.25000000 0.85437100 0.04025400 1 Ge Ge18 1 0.25000000 0.97564500 0.65678700 1 Ge Ge19 1 0.75000000 0.14562900 0.95974600 1 " 510250,mp-510250,False,0.057737876302896396,-2.382378551145834,2003,"# generated using pymatgen data_SrV13O18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99473110 _cell_length_b 7.99473110 _cell_length_c 7.99473122 _cell_angle_alpha 110.69090859 _cell_angle_beta 110.69090859 _cell_angle_gamma 110.69090651 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV13O18 _chemical_formula_sum 'Sr1 V13 O18' _cell_volume 374.54596322 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 V V1 1 0.50000000 0.50000000 0.50000000 1 V V2 1 0.92791300 0.12061000 0.43609900 1 V V3 1 0.43609900 0.92791300 0.12061000 1 V V4 1 0.12061000 0.43609900 0.92791300 1 V V5 1 0.07208700 0.87939000 0.56390100 1 V V6 1 0.56390100 0.07208700 0.87939000 1 V V7 1 0.87939000 0.56390100 0.07208700 1 V V8 1 0.39945800 0.34227400 0.76715300 1 V V9 1 0.76715300 0.39945800 0.34227400 1 V V10 1 0.34227400 0.76715300 0.39945800 1 V V11 1 0.60054200 0.65772600 0.23284700 1 V V12 1 0.23284700 0.60054200 0.65772600 1 V V13 1 0.65772600 0.23284700 0.60054200 1 O O14 1 0.49662000 0.77267300 0.66872300 1 O O15 1 0.66872300 0.49662000 0.77267300 1 O O16 1 0.77267300 0.66872300 0.49662000 1 O O17 1 0.50338000 0.22732700 0.33127700 1 O O18 1 0.33127700 0.50338000 0.22732700 1 O O19 1 0.22732700 0.33127700 0.50338000 1 O O20 1 0.12171500 0.17344100 0.73921700 1 O O21 1 0.73921700 0.12171500 0.17344100 1 O O22 1 0.17344100 0.73921700 0.12171500 1 O O23 1 0.87828500 0.82655900 0.26078300 1 O O24 1 0.26078300 0.87828500 0.82655900 1 O O25 1 0.82655900 0.26078300 0.87828500 1 O O26 1 0.38314300 0.05209600 0.59726300 1 O O27 1 0.59726300 0.38314300 0.05209600 1 O O28 1 0.05209600 0.59726300 0.38314300 1 O O29 1 0.61685700 0.94790400 0.40273700 1 O O30 1 0.40273700 0.61685700 0.94790400 1 O O31 1 0.94790400 0.40273700 0.61685700 1 " 1198938,mp-1198938,False,0.3770747978289464,-1.0739053841940795,2003,"# generated using pymatgen data_V2H2Se2O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34776000 _cell_length_b 10.18180943 _cell_length_c 10.60197457 _cell_angle_alpha 119.64302702 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.16295398 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2H2Se2O13 _chemical_formula_sum 'V4 H4 Se4 O26' _cell_volume 555.92122273 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.64576500 0.24950800 0.90746500 1 V V1 1 0.89625500 0.75049200 0.59253500 1 V V2 1 0.35423600 0.75049200 0.09253500 1 V V3 1 0.10374400 0.24950800 0.40746500 1 H H4 1 0.83251900 0.56521000 0.05870800 1 H H5 1 0.76730900 0.43479000 0.44129200 1 H H6 1 0.16748100 0.43479000 0.94129200 1 H H7 1 0.23269100 0.56521000 0.55870800 1 Se Se8 1 0.07244900 0.10468800 0.89144300 1 Se Se9 1 0.46776100 0.89531200 0.60855700 1 Se Se10 1 0.92755100 0.89531200 0.10855700 1 Se Se11 1 0.53223900 0.10468800 0.39144300 1 O O12 1 0.97750300 0.25676800 0.91276800 1 O O13 1 0.22073500 0.74323200 0.58723200 1 O O14 1 0.02249700 0.74323200 0.08723200 1 O O15 1 0.77926500 0.25676800 0.41276800 1 O O16 1 0.56451100 0.00560500 0.79849800 1 O O17 1 0.05890500 0.99439500 0.70150200 1 O O18 1 0.43548900 0.99439500 0.20150200 1 O O19 1 0.94109500 0.00560500 0.29849800 1 O O20 1 0.35364600 0.22643500 0.95868000 1 O O21 1 0.62721100 0.77356500 0.54132000 1 O O22 1 0.64635400 0.77356500 0.04132000 1 O O23 1 0.37278900 0.22643500 0.45868000 1 O O24 1 0.76416000 0.46002000 0.05466100 1 O O25 1 0.80414000 0.53998000 0.44533900 1 O O26 1 0.23584000 0.53998000 0.94533900 1 O O27 1 0.19586000 0.46002000 0.55466100 1 O O28 1 0.72375200 0.18637000 0.06309400 1 O O29 1 0.03738200 0.81363000 0.43690600 1 O O30 1 0.27624800 0.81363000 0.93690600 1 O O31 1 0.96261800 0.18637000 0.56309400 1 O O32 1 0.62136900 0.25289100 0.75666000 1 O O33 1 0.86847800 0.74710900 0.74334000 1 O O34 1 0.37863100 0.74710900 0.24334000 1 O O35 1 0.13152200 0.25289100 0.25666000 1 O O36 1 0.62069700 0.50000000 0.25000000 1 O O37 1 0.37930300 0.50000000 0.75000000 1 " 570363,mp-570363,False,0.2216028744345242,0.04356089895833337,2003,"# generated using pymatgen data_LiSi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.12714356 _cell_length_b 8.12714356 _cell_length_c 8.12714356 _cell_angle_alpha 102.42516628 _cell_angle_beta 102.42516628 _cell_angle_gamma 124.72731542 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiSi _chemical_formula_sum 'Li8 Si8' _cell_volume 390.84777574 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.66598800 0.93882300 0.10289500 1 Li Li1 1 0.83592800 0.56309300 0.89710500 1 Li Li2 1 0.06117700 0.16407200 0.72716500 1 Li Li3 1 0.58401200 0.81117700 0.39710500 1 Li Li4 1 0.41407200 0.18690700 0.60289500 1 Li Li5 1 0.81309300 0.41598800 0.22716500 1 Li Li6 1 0.18882300 0.58592800 0.77283500 1 Li Li7 1 0.43690700 0.33401200 0.27283500 1 Si Si8 1 0.43098500 0.27368800 0.93826000 1 Si Si9 1 0.52368800 0.08542800 0.34270300 1 Si Si10 1 0.81901500 0.47631200 0.56174000 1 Si Si11 1 0.33542800 0.49272500 0.06174000 1 Si Si12 1 0.74272500 0.18098500 0.65729700 1 Si Si13 1 0.72631200 0.66457200 0.15729700 1 Si Si14 1 0.50727500 0.56901500 0.84270300 1 Si Si15 1 0.91457200 0.25727500 0.43826000 1 " 510349,mp-510349,False,0.02055742249999959,-0.4583078203333336,2003,"# generated using pymatgen data_Ag13OsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.48034042 _cell_length_b 9.48034042 _cell_length_c 9.48034042 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag13OsO6 _chemical_formula_sum 'Ag26 Os2 O12' _cell_volume 602.49965028 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 0.50000000 0.50000000 0.50000000 1 Ag Ag2 1 0.06426300 0.29228500 0.93573700 1 Ag Ag3 1 0.79228500 0.56426300 0.43573700 1 Ag Ag4 1 0.56426300 0.79228500 0.20771500 1 Ag Ag5 1 0.20771500 0.56426300 0.79228500 1 Ag Ag6 1 0.79228500 0.43573700 0.20771500 1 Ag Ag7 1 0.56426300 0.43573700 0.79228500 1 Ag Ag8 1 0.20771500 0.79228500 0.43573700 1 Ag Ag9 1 0.93573700 0.06426300 0.29228500 1 Ag Ag10 1 0.29228500 0.93573700 0.06426300 1 Ag Ag11 1 0.06426300 0.70771500 0.29228500 1 Ag Ag12 1 0.06426300 0.93573700 0.70771500 1 Ag Ag13 1 0.29228500 0.70771500 0.93573700 1 Ag Ag14 1 0.70771500 0.06426300 0.93573700 1 Ag Ag15 1 0.70771500 0.29228500 0.06426300 1 Ag Ag16 1 0.93573700 0.29228500 0.70771500 1 Ag Ag17 1 0.43573700 0.79228500 0.56426300 1 Ag Ag18 1 0.43573700 0.20771500 0.79228500 1 Ag Ag19 1 0.79228500 0.20771500 0.56426300 1 Ag Ag20 1 0.43573700 0.56426300 0.20771500 1 Ag Ag21 1 0.20771500 0.43573700 0.56426300 1 Ag Ag22 1 0.56426300 0.20771500 0.43573700 1 Ag Ag23 1 0.29228500 0.06426300 0.70771500 1 Ag Ag24 1 0.93573700 0.70771500 0.06426300 1 Ag Ag25 1 0.70771500 0.93573700 0.29228500 1 Os Os26 1 0.25000000 0.25000000 0.25000000 1 Os Os27 1 0.75000000 0.75000000 0.75000000 1 O O28 1 0.10686000 0.39314000 0.10686000 1 O O29 1 0.10686000 0.39314000 0.39314000 1 O O30 1 0.39314000 0.10686000 0.10686000 1 O O31 1 0.39314000 0.39314000 0.10686000 1 O O32 1 0.10686000 0.10686000 0.39314000 1 O O33 1 0.39314000 0.10686000 0.39314000 1 O O34 1 0.89314000 0.60686000 0.89314000 1 O O35 1 0.89314000 0.60686000 0.60686000 1 O O36 1 0.60686000 0.89314000 0.89314000 1 O O37 1 0.60686000 0.60686000 0.89314000 1 O O38 1 0.89314000 0.89314000 0.60686000 1 O O39 1 0.60686000 0.89314000 0.60686000 1 " 510248,mp-510248,False,0.013751429851218688,-2.977401754446839,2003,"# generated using pymatgen data_BaGd2Mn2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54418800 _cell_length_b 5.54418800 _cell_length_c 20.09860100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaGd2Mn2O7 _chemical_formula_sum 'Ba4 Gd8 Mn8 O28' _cell_volume 617.79121115 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.24402800 0.24402800 0.00000000 1 Ba Ba1 1 0.25597200 0.74402800 0.50000000 1 Ba Ba2 1 0.74402800 0.25597200 0.50000000 1 Ba Ba3 1 0.75597200 0.75597200 0.00000000 1 Gd Gd4 1 0.22873100 0.22873100 0.18366000 1 Gd Gd5 1 0.27126900 0.72873100 0.68366000 1 Gd Gd6 1 0.72873100 0.27126900 0.68366000 1 Gd Gd7 1 0.72873100 0.27126900 0.31634000 1 Gd Gd8 1 0.27126900 0.72873100 0.31634000 1 Gd Gd9 1 0.77126900 0.77126900 0.18366000 1 Gd Gd10 1 0.22873100 0.22873100 0.81634000 1 Gd Gd11 1 0.77126900 0.77126900 0.81634000 1 Mn Mn12 1 0.24632700 0.24632700 0.39784100 1 Mn Mn13 1 0.25367300 0.74632700 0.89784100 1 Mn Mn14 1 0.74632700 0.25367300 0.89784100 1 Mn Mn15 1 0.74632700 0.25367300 0.10215900 1 Mn Mn16 1 0.25367300 0.74632700 0.10215900 1 Mn Mn17 1 0.75367300 0.75367300 0.39784100 1 Mn Mn18 1 0.24632700 0.24632700 0.60215900 1 Mn Mn19 1 0.75367300 0.75367300 0.60215900 1 O O20 1 0.27408000 0.72592000 0.00000000 1 O O21 1 0.77408000 0.77408000 0.50000000 1 O O22 1 0.22592000 0.22592000 0.50000000 1 O O23 1 0.72592000 0.27408000 0.00000000 1 O O24 1 0.00000000 0.50000000 0.38765000 1 O O25 1 0.00000000 0.50000000 0.88765000 1 O O26 1 0.50000000 0.00000000 0.11235000 1 O O27 1 0.50000000 0.00000000 0.61235000 1 O O28 1 0.00000000 0.50000000 0.61235000 1 O O29 1 0.00000000 0.50000000 0.11235000 1 O O30 1 0.50000000 0.00000000 0.88765000 1 O O31 1 0.50000000 0.00000000 0.38765000 1 O O32 1 0.00000000 0.00000000 0.09955700 1 O O33 1 0.50000000 0.50000000 0.59955700 1 O O34 1 0.50000000 0.50000000 0.40044300 1 O O35 1 0.00000000 0.00000000 0.90044300 1 O O36 1 0.00000000 0.00000000 0.37539700 1 O O37 1 0.50000000 0.50000000 0.87539700 1 O O38 1 0.50000000 0.50000000 0.12460300 1 O O39 1 0.00000000 0.00000000 0.62460300 1 O O40 1 0.29819600 0.29819600 0.29165000 1 O O41 1 0.20180400 0.79819600 0.79165000 1 O O42 1 0.79819600 0.20180400 0.79165000 1 O O43 1 0.79819600 0.20180400 0.20835000 1 O O44 1 0.20180400 0.79819600 0.20835000 1 O O45 1 0.70180400 0.70180400 0.29165000 1 O O46 1 0.29819600 0.29819600 0.70835000 1 O O47 1 0.70180400 0.70180400 0.70835000 1 " 510367,mp-510367,False,0.02038283681819486,-2.3526078524242426,2003,"# generated using pymatgen data_Fe2P2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.10889500 _cell_length_b 4.56663200 _cell_length_c 5.53036801 _cell_angle_alpha 82.66329569 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe2P2O7 _chemical_formula_sum 'Fe4 P4 O14' _cell_volume 253.21151933 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.65823500 0.88704800 0.39937400 1 Fe Fe1 1 0.15823500 0.11295200 0.10062600 1 Fe Fe2 1 0.34176500 0.11295200 0.60062600 1 Fe Fe3 1 0.84176500 0.88704800 0.89937400 1 P P4 1 0.60931700 0.35716200 0.84481400 1 P P5 1 0.10931700 0.64283800 0.65518600 1 P P6 1 0.39068300 0.64283800 0.15518600 1 P P7 1 0.89068300 0.35716200 0.34481400 1 O O8 1 0.81863300 0.12455000 0.52328100 1 O O9 1 0.31863300 0.87545000 0.97671900 1 O O10 1 0.18136700 0.87545000 0.47671900 1 O O11 1 0.68136700 0.12455000 0.02328100 1 O O12 1 0.50000000 0.50000000 0.00000000 1 O O13 1 0.00000000 0.50000000 0.50000000 1 O O14 1 0.46324200 0.78693400 0.35403900 1 O O15 1 0.96324200 0.21306600 0.14596100 1 O O16 1 0.80157600 0.61331400 0.23820600 1 O O17 1 0.30157600 0.38668600 0.26179400 1 O O18 1 0.19842400 0.38668600 0.76179400 1 O O19 1 0.69842400 0.61331400 0.73820600 1 O O20 1 0.03675800 0.78693400 0.85403900 1 O O21 1 0.53675800 0.21306600 0.64596100 1 " 510240,mp-510240,False,0.0,-0.6355657440046296,2003,"# generated using pymatgen data_Rb2Ag4S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38040794 _cell_length_b 9.38040794 _cell_length_c 12.00146498 _cell_angle_alpha 72.01523326 _cell_angle_beta 72.01523326 _cell_angle_gamma 26.81067595 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Ag4S3 _chemical_formula_sum 'Rb4 Ag8 S6' _cell_volume 451.68593923 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.81088400 0.81088400 0.84324900 1 Rb Rb1 1 0.18911600 0.18911600 0.15675100 1 Rb Rb2 1 0.66791400 0.66791400 0.65923200 1 Rb Rb3 1 0.33208600 0.33208600 0.34076800 1 Ag Ag4 1 0.58923600 0.58923600 0.99146800 1 Ag Ag5 1 0.41076400 0.41076400 0.00853200 1 Ag Ag6 1 0.98916000 0.98916000 0.37514300 1 Ag Ag7 1 0.01084000 0.01084000 0.62485700 1 Ag Ag8 1 0.98200700 0.98200700 0.13227400 1 Ag Ag9 1 0.01799300 0.01799300 0.86772600 1 Ag Ag10 1 0.58833900 0.58833900 0.41244400 1 Ag Ag11 1 0.41166100 0.41166100 0.58755600 1 S S12 1 0.53385400 0.53385400 0.22523900 1 S S13 1 0.46614600 0.46614600 0.77476100 1 S S14 1 0.86186300 0.86186300 0.54008800 1 S S15 1 0.13813700 0.13813700 0.45991200 1 S S16 1 0.84825900 0.84825900 0.10705300 1 S S17 1 0.15174100 0.15174100 0.89294700 1 " 18753,mp-18753,False,0.0,-2.568234995215518,2003,"# generated using pymatgen data_Na3Mo(OF)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95290169 _cell_length_b 5.95290148 _cell_length_c 5.95290160 _cell_angle_alpha 57.14258377 _cell_angle_beta 57.14258394 _cell_angle_gamma 57.14258028 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Mo(OF)3 _chemical_formula_sum 'Na3 Mo1 O3 F3' _cell_volume 139.34550772 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.77342600 0.77342600 0.77342400 1 Na Na1 1 0.49077300 0.49077300 0.49077300 1 Na Na2 1 0.27197500 0.27197500 0.27197600 1 Mo Mo3 1 0.99886300 0.99886300 0.99886300 1 O O4 1 0.30963200 0.74775000 0.09289800 1 O O5 1 0.09289800 0.30963200 0.74774900 1 O O6 1 0.74774900 0.09289800 0.30963300 1 F F7 1 0.64163200 0.17484000 0.87241200 1 F F8 1 0.17484000 0.87241200 0.64163100 1 F F9 1 0.87241100 0.64163100 0.17484100 1 " 1102227,mp-1102227,False,0.0168115783333338,-1.7533124216666671,2003,"# generated using pymatgen data_CO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.06931100 _cell_length_b 5.06931100 _cell_length_c 7.23202500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CO2 _chemical_formula_sum 'C4 O8' _cell_volume 185.84795660 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.98879200 0.01120800 0.75000000 1 C C1 1 0.01120800 0.98879200 0.25000000 1 C C2 1 0.51120800 0.51120800 0.50000000 1 C C3 1 0.48879200 0.48879200 0.00000000 1 O O4 1 0.67498600 0.34760700 0.49267100 1 O O5 1 0.32501400 0.65239300 0.99267100 1 O O6 1 0.84760700 0.82501400 0.24267100 1 O O7 1 0.15239300 0.17498600 0.74267100 1 O O8 1 0.65239300 0.32501400 0.00732900 1 O O9 1 0.34760700 0.67498600 0.50732900 1 O O10 1 0.82501400 0.84760700 0.75732900 1 O O11 1 0.17498600 0.15239300 0.25732900 1 " 570520,mp-570520,False,0.0,-1.4046470733072915,2003,"# generated using pymatgen data_ZrHg3(SeCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73230900 _cell_length_b 6.78593100 _cell_length_c 13.50368588 _cell_angle_alpha 88.23098035 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrHg3(SeCl3)2 _chemical_formula_sum 'Zr2 Hg6 Se4 Cl12' _cell_volume 708.21306214 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.50000000 0.50000000 0.50000000 1 Zr Zr1 1 0.00000000 0.50000000 0.00000000 1 Hg Hg2 1 0.29435800 0.00685200 0.73913700 1 Hg Hg3 1 0.79435800 0.99314800 0.76086300 1 Hg Hg4 1 0.20564200 0.00685200 0.23913700 1 Hg Hg5 1 0.50000000 0.00000000 0.00000000 1 Hg Hg6 1 0.70564200 0.99314800 0.26086300 1 Hg Hg7 1 0.00000000 0.00000000 0.50000000 1 Se Se8 1 0.46292200 0.82102400 0.16899000 1 Se Se9 1 0.96292200 0.17897600 0.33101000 1 Se Se10 1 0.03707800 0.82102400 0.66899000 1 Se Se11 1 0.53707800 0.17897600 0.83101000 1 Cl Cl12 1 0.35105600 0.80916800 0.44177100 1 Cl Cl13 1 0.22193500 0.36341500 0.56556700 1 Cl Cl14 1 0.05050300 0.35151100 0.83591700 1 Cl Cl15 1 0.27806500 0.36341500 0.06556700 1 Cl Cl16 1 0.77806500 0.63658500 0.43443300 1 Cl Cl17 1 0.14894400 0.80916800 0.94177100 1 Cl Cl18 1 0.44949700 0.35151100 0.33591700 1 Cl Cl19 1 0.85105600 0.19083200 0.05822900 1 Cl Cl20 1 0.94949700 0.64848900 0.16408300 1 Cl Cl21 1 0.55050300 0.64848900 0.66408300 1 Cl Cl22 1 0.64894400 0.19083200 0.55822900 1 Cl Cl23 1 0.72193500 0.63658500 0.93443300 1 " 570278,mp-570278,False,0.0,-0.4229272277272726,2003,"# generated using pymatgen data_Yb3Ge8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42226500 _cell_length_b 7.58894026 _cell_length_c 10.47161317 _cell_angle_alpha 69.01930218 _cell_angle_beta 69.80956792 _cell_angle_gamma 64.40085335 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3Ge8 _chemical_formula_sum 'Yb6 Ge16' _cell_volume 483.80164265 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.66907700 0.31910900 0.37432300 1 Yb Yb1 1 0.33092300 0.68089100 0.62567700 1 Yb Yb2 1 0.33683300 0.09187200 0.77528400 1 Yb Yb3 1 0.82115100 0.56252700 0.78082400 1 Yb Yb4 1 0.17884900 0.43747300 0.21917600 1 Yb Yb5 1 0.66316700 0.90812800 0.22471600 1 Ge Ge6 1 0.37500500 0.64165000 0.92520700 1 Ge Ge7 1 0.66620700 0.30761500 0.69241200 1 Ge Ge8 1 0.82363300 0.54899200 0.47450900 1 Ge Ge9 1 0.82680600 0.55353300 0.08259400 1 Ge Ge10 1 0.17636700 0.45100800 0.52549100 1 Ge Ge11 1 0.87520500 0.12776300 0.90646400 1 Ge Ge12 1 0.62499500 0.35835000 0.07479300 1 Ge Ge13 1 0.32453800 0.10667900 0.47909500 1 Ge Ge14 1 0.33379300 0.69238500 0.30758800 1 Ge Ge15 1 0.87357500 0.96782900 0.64488300 1 Ge Ge16 1 0.17319400 0.44646700 0.91740600 1 Ge Ge17 1 0.12479500 0.87223700 0.09353600 1 Ge Ge18 1 0.31701400 0.09404700 0.06873000 1 Ge Ge19 1 0.67546200 0.89332100 0.52090500 1 Ge Ge20 1 0.12642500 0.03217100 0.35511700 1 Ge Ge21 1 0.68298600 0.90595300 0.93127000 1 " 6123,mp-6123,False,0.051797631428569524,-2.823570475,2003,"# generated using pymatgen data_Ba2Pd(OF)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70863682 _cell_length_b 7.70863682 _cell_length_c 7.70863682 _cell_angle_alpha 148.19681778 _cell_angle_beta 148.19681778 _cell_angle_gamma 45.59490684 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Pd(OF)2 _chemical_formula_sum 'Ba2 Pd1 O2 F2' _cell_volume 126.80133524 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.63500800 0.63500800 0.00000000 1 Ba Ba1 1 0.36499200 0.36499200 0.00000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 O O3 1 0.00000000 0.50000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.50000000 1 F F5 1 0.25000000 0.75000000 0.50000000 1 F F6 1 0.75000000 0.25000000 0.50000000 1 " 510087,mp-510087,False,0.5218307966666647,0.5218307966666664,2003,"# generated using pymatgen data_Pd2N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.94237700 _cell_length_b 4.87261500 _cell_length_c 5.46251300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pd2N _chemical_formula_sum 'Pd4 N2' _cell_volume 78.31643293 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pd Pd0 1 0.00000000 0.76740100 0.68839000 1 Pd Pd1 1 0.00000000 0.23259900 0.31161000 1 Pd Pd2 1 0.50000000 0.26740100 0.81161000 1 Pd Pd3 1 0.50000000 0.73259900 0.18839000 1 N N4 1 0.00000000 0.00000000 0.00000000 1 N N5 1 0.50000000 0.50000000 0.50000000 1 " 510086,mp-510086,False,0.0,-0.7723519875000004,2003,"# generated using pymatgen data_Ca2InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.33736409 _cell_length_b 10.33736409 _cell_length_c 5.00300700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 160.42814033 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2InN _chemical_formula_sum 'Ca4 In2 N2' _cell_volume 179.09401896 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.21893100 0.78106900 0.75000000 1 Ca Ca1 1 0.78106900 0.21893100 0.25000000 1 Ca Ca2 1 0.37882600 0.62117400 0.75000000 1 Ca Ca3 1 0.62117400 0.37882600 0.25000000 1 In In4 1 0.03886800 0.96113200 0.75000000 1 In In5 1 0.96113200 0.03886800 0.25000000 1 N N6 1 0.80091200 0.19908800 0.75000000 1 N N7 1 0.19908800 0.80091200 0.25000000 1 " 510085,mp-510085,False,0.0,-0.7867125038888889,2003,"# generated using pymatgen data_Er2Ti3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02202700 _cell_length_b 7.02202700 _cell_length_c 12.89969700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2Ti3Si4 _chemical_formula_sum 'Er8 Ti12 Si16' _cell_volume 636.06939455 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.34129900 0.00222600 0.46652500 1 Er Er1 1 0.49777500 0.84129900 0.71652500 1 Er Er2 1 0.50222500 0.15870100 0.21652500 1 Er Er3 1 0.84129900 0.49777500 0.28347500 1 Er Er4 1 0.15870100 0.50222500 0.78347500 1 Er Er5 1 0.65870100 0.99777500 0.96652500 1 Er Er6 1 0.00222600 0.34129900 0.53347500 1 Er Er7 1 0.99777500 0.65870100 0.03347500 1 Ti Ti8 1 0.32714600 0.32714600 0.00000000 1 Ti Ti9 1 0.17285400 0.82714600 0.25000000 1 Ti Ti10 1 0.82714600 0.17285400 0.75000000 1 Ti Ti11 1 0.67285400 0.67285400 0.50000000 1 Ti Ti12 1 0.15136400 0.00757300 0.87567900 1 Ti Ti13 1 0.49242700 0.65136400 0.12567900 1 Ti Ti14 1 0.50757300 0.34863600 0.62567900 1 Ti Ti15 1 0.65136400 0.49242700 0.87432100 1 Ti Ti16 1 0.34863600 0.50757300 0.37432100 1 Ti Ti17 1 0.84863600 0.99242700 0.37567900 1 Ti Ti18 1 0.00757300 0.15136400 0.12432100 1 Ti Ti19 1 0.99242700 0.84863600 0.62432100 1 Si Si20 1 0.20316200 0.13185400 0.68360700 1 Si Si21 1 0.36814600 0.70316200 0.93360700 1 Si Si22 1 0.63185400 0.29683800 0.43360700 1 Si Si23 1 0.70316200 0.36814600 0.06639300 1 Si Si24 1 0.29683800 0.63185400 0.56639300 1 Si Si25 1 0.79683800 0.86814600 0.18360700 1 Si Si26 1 0.13185400 0.20316200 0.31639300 1 Si Si27 1 0.86814600 0.79683800 0.81639300 1 Si Si28 1 0.29088900 0.95308600 0.06459400 1 Si Si29 1 0.54691400 0.79088900 0.31459400 1 Si Si30 1 0.45308600 0.20911100 0.81459400 1 Si Si31 1 0.79088900 0.54691400 0.68540600 1 Si Si32 1 0.20911100 0.45308600 0.18540600 1 Si Si33 1 0.70911100 0.04691400 0.56459400 1 Si Si34 1 0.95308600 0.29088900 0.93540600 1 Si Si35 1 0.04691400 0.70911100 0.43540600 1 " 510084,mp-510084,False,0.0,-0.7819131608333336,2003,"# generated using pymatgen data_Ho2Ti3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04027000 _cell_length_b 7.04027000 _cell_length_c 12.94355000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2Ti3Si4 _chemical_formula_sum 'Ho8 Ti12 Si16' _cell_volume 641.55225482 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.34114200 0.00266800 0.46643300 1 Ho Ho1 1 0.49733200 0.84114200 0.71643300 1 Ho Ho2 1 0.50266800 0.15885800 0.21643300 1 Ho Ho3 1 0.84114200 0.49733200 0.28356700 1 Ho Ho4 1 0.15885800 0.50266800 0.78356700 1 Ho Ho5 1 0.65885800 0.99733200 0.96643300 1 Ho Ho6 1 0.00266800 0.34114200 0.53356700 1 Ho Ho7 1 0.99733200 0.65885800 0.03356700 1 Ti Ti8 1 0.32699900 0.32699900 0.00000000 1 Ti Ti9 1 0.17300100 0.82699900 0.25000000 1 Ti Ti10 1 0.82699900 0.17300100 0.75000000 1 Ti Ti11 1 0.67300100 0.67300100 0.50000000 1 Ti Ti12 1 0.15136400 0.00777000 0.87603600 1 Ti Ti13 1 0.49223000 0.65136400 0.12603600 1 Ti Ti14 1 0.50777000 0.34863600 0.62603600 1 Ti Ti15 1 0.65136400 0.49223000 0.87396400 1 Ti Ti16 1 0.34863600 0.50777000 0.37396400 1 Ti Ti17 1 0.84863600 0.99223000 0.37603600 1 Ti Ti18 1 0.00777000 0.15136400 0.12396400 1 Ti Ti19 1 0.99223000 0.84863600 0.62396400 1 Si Si20 1 0.20276300 0.13156600 0.68426700 1 Si Si21 1 0.36843400 0.70276300 0.93426700 1 Si Si22 1 0.63156600 0.29723700 0.43426700 1 Si Si23 1 0.70276300 0.36843400 0.06573300 1 Si Si24 1 0.29723700 0.63156600 0.56573300 1 Si Si25 1 0.79723700 0.86843400 0.18426700 1 Si Si26 1 0.13156600 0.20276300 0.31573300 1 Si Si27 1 0.86843400 0.79723700 0.81573300 1 Si Si28 1 0.29068800 0.95290000 0.06474500 1 Si Si29 1 0.54710000 0.79068800 0.31474500 1 Si Si30 1 0.45290000 0.20931200 0.81474500 1 Si Si31 1 0.79068800 0.54710000 0.68525500 1 Si Si32 1 0.20931200 0.45290000 0.18525500 1 Si Si33 1 0.70931200 0.04710000 0.56474500 1 Si Si34 1 0.95290000 0.29068800 0.93525500 1 Si Si35 1 0.04710000 0.70931200 0.43525500 1 " 510083,mp-510083,False,0.0,-0.7700287144444447,2003,"# generated using pymatgen data_Tb2Ti3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06980500 _cell_length_b 7.06980500 _cell_length_c 12.99919500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Ti3Si4 _chemical_formula_sum 'Tb8 Ti12 Si16' _cell_volume 649.72761997 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.33987800 0.00250900 0.46655600 1 Tb Tb1 1 0.49749100 0.83987800 0.71655600 1 Tb Tb2 1 0.50250900 0.16012200 0.21655600 1 Tb Tb3 1 0.83987800 0.49749100 0.28344400 1 Tb Tb4 1 0.16012200 0.50250900 0.78344400 1 Tb Tb5 1 0.66012200 0.99749100 0.96655600 1 Tb Tb6 1 0.00250900 0.33987800 0.53344400 1 Tb Tb7 1 0.99749100 0.66012200 0.03344400 1 Ti Ti8 1 0.32737900 0.32737900 0.00000000 1 Ti Ti9 1 0.17262100 0.82737900 0.25000000 1 Ti Ti10 1 0.82737900 0.17262100 0.75000000 1 Ti Ti11 1 0.67262100 0.67262100 0.50000000 1 Ti Ti12 1 0.15293400 0.00876600 0.87652000 1 Ti Ti13 1 0.49123400 0.65293400 0.12652000 1 Ti Ti14 1 0.50876600 0.34706600 0.62652000 1 Ti Ti15 1 0.65293400 0.49123400 0.87348000 1 Ti Ti16 1 0.34706600 0.50876600 0.37348000 1 Ti Ti17 1 0.84706600 0.99123400 0.37652000 1 Ti Ti18 1 0.00876600 0.15293400 0.12348000 1 Ti Ti19 1 0.99123400 0.84706600 0.62348000 1 Si Si20 1 0.20250000 0.12927800 0.68506200 1 Si Si21 1 0.37072200 0.70250000 0.93506200 1 Si Si22 1 0.62927800 0.29750000 0.43506200 1 Si Si23 1 0.70250000 0.37072200 0.06493800 1 Si Si24 1 0.29750000 0.62927800 0.56493800 1 Si Si25 1 0.79750000 0.87072200 0.18506200 1 Si Si26 1 0.12927800 0.20250000 0.31493800 1 Si Si27 1 0.87072200 0.79750000 0.81493800 1 Si Si28 1 0.29052200 0.95350100 0.06490400 1 Si Si29 1 0.54649900 0.79052200 0.31490400 1 Si Si30 1 0.45350100 0.20947800 0.81490400 1 Si Si31 1 0.79052200 0.54649900 0.68509600 1 Si Si32 1 0.20947800 0.45350100 0.18509600 1 Si Si33 1 0.70947800 0.04649900 0.56490400 1 Si Si34 1 0.95350100 0.29052200 0.93509600 1 Si Si35 1 0.04649900 0.70947800 0.43509600 1 " 570268,mp-570268,False,0.004330018499999255,-0.6134111295237069,2003,"# generated using pymatgen data_MnSbSe2I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03278521 _cell_length_b 7.03278521 _cell_length_c 10.19848347 _cell_angle_alpha 88.42299526 _cell_angle_beta 88.42299526 _cell_angle_gamma 33.57808615 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbSe2I _chemical_formula_sum 'Mn2 Sb2 Se4 I2' _cell_volume 278.86448556 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.00000000 0.00000000 0.50000000 1 Sb Sb2 1 0.29256100 0.29256100 0.31687300 1 Sb Sb3 1 0.70743900 0.70743900 0.68312700 1 Se Se4 1 0.92685200 0.92685200 0.25947000 1 Se Se5 1 0.63656200 0.63656200 0.44415500 1 Se Se6 1 0.07314800 0.07314800 0.74053000 1 Se Se7 1 0.36343800 0.36343800 0.55584500 1 I I8 1 0.36656700 0.36656700 0.92520000 1 I I9 1 0.63343300 0.63343300 0.07480000 1 " 1198962,mp-1198962,False,0.014419176781248488,-1.4749722455000012,2003,"# generated using pymatgen data_CoTe6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.77768898 _cell_length_b 8.77768898 _cell_length_c 8.77768865 _cell_angle_alpha 71.95658503 _cell_angle_beta 71.95658503 _cell_angle_gamma 71.95657998 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoTe6O13 _chemical_formula_sum 'Co2 Te12 O26' _cell_volume 594.07588517 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.75682800 0.75682800 0.75682800 1 Co Co1 1 0.24317200 0.24317200 0.24317200 1 Te Te2 1 0.83342200 0.51200300 0.44119800 1 Te Te3 1 0.44119800 0.83342200 0.51200300 1 Te Te4 1 0.51200300 0.44119800 0.83342200 1 Te Te5 1 0.16657800 0.48799700 0.55880200 1 Te Te6 1 0.55880200 0.16657800 0.48799700 1 Te Te7 1 0.48799700 0.55880200 0.16657800 1 Te Te8 1 0.96983500 0.07858100 0.67637100 1 Te Te9 1 0.67637100 0.96983600 0.07858100 1 Te Te10 1 0.07858100 0.67637100 0.96983500 1 Te Te11 1 0.03016500 0.92141900 0.32362900 1 Te Te12 1 0.32362900 0.03016500 0.92141900 1 Te Te13 1 0.92141900 0.32362900 0.03016500 1 O O14 1 0.89668200 0.57923600 0.60327600 1 O O15 1 0.60327600 0.89668200 0.57923600 1 O O16 1 0.57923600 0.60327600 0.89668200 1 O O17 1 0.10331800 0.42076400 0.39672400 1 O O18 1 0.39672400 0.10331800 0.42076400 1 O O19 1 0.42076400 0.39672400 0.10331800 1 O O20 1 0.86371900 0.95350000 0.61915700 1 O O21 1 0.61915700 0.86371900 0.95350000 1 O O22 1 0.95350000 0.61915700 0.86371900 1 O O23 1 0.13628100 0.04650000 0.38084300 1 O O24 1 0.38084300 0.13628100 0.04650000 1 O O25 1 0.04650000 0.38084300 0.13628100 1 O O26 1 0.58652200 0.58652200 0.58652200 1 O O27 1 0.41347800 0.41347800 0.41347800 1 O O28 1 0.80353700 0.29850000 0.55312500 1 O O29 1 0.55312500 0.80353700 0.29850000 1 O O30 1 0.29850000 0.55312500 0.80353700 1 O O31 1 0.19646300 0.70150000 0.44687500 1 O O32 1 0.44687500 0.19646300 0.70150000 1 O O33 1 0.70150000 0.44687500 0.19646300 1 O O34 1 0.11518300 0.87623300 0.80074000 1 O O35 1 0.80074000 0.11518300 0.87623300 1 O O36 1 0.87623300 0.80074000 0.11518300 1 O O37 1 0.88481700 0.12376700 0.19926000 1 O O38 1 0.19926000 0.88481700 0.12376700 1 O O39 1 0.12376700 0.19926000 0.88481700 1 " 18771,mp-18771,False,0.009583880500000141,-2.598775447833333,2003,"# generated using pymatgen data_Sr2CoWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.59457402 _cell_length_b 5.71985509 _cell_length_c 9.76236789 _cell_angle_alpha 88.55686030 _cell_angle_beta 73.35117028 _cell_angle_gamma 60.72827333 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoWO6 _chemical_formula_sum 'Sr4 Co2 W2 O12' _cell_volume 258.60430700 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.25006000 0.37505000 0.12494800 1 Sr Sr1 1 0.25027400 0.87506900 0.62495200 1 Sr Sr2 1 0.74972600 0.62493100 0.87504800 1 Sr Sr3 1 0.74993800 0.12495100 0.37505300 1 Co Co4 1 0.49999800 0.75000100 0.25000100 1 Co Co5 1 0.50000000 0.24999900 0.75000000 1 W W6 1 0.00009400 0.49997000 0.49993000 1 W W7 1 0.99992100 0.00002900 0.00006300 1 O O8 1 0.76374400 0.35438000 0.11831800 1 O O9 1 0.76375000 0.85446900 0.61829500 1 O O10 1 0.23624900 0.64553300 0.88170600 1 O O11 1 0.23625500 0.14562200 0.38168300 1 O O12 1 0.28611000 0.09973300 0.90012500 1 O O13 1 0.28600700 0.59997600 0.40014300 1 O O14 1 0.71398700 0.90002300 0.09985800 1 O O15 1 0.71388600 0.40026500 0.59987700 1 O O16 1 0.80008000 0.14328600 0.85709300 1 O O17 1 0.80018800 0.64313200 0.35700800 1 O O18 1 0.19981000 0.85686800 0.14299200 1 O O19 1 0.19992100 0.35671300 0.64290600 1 " 510065,mp-510065,False,0.0,-1.4673465416603808,2003,"# generated using pymatgen data_CsNdHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47573609 _cell_length_b 8.47573609 _cell_length_c 11.41265500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.84600538 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNdHgSe3 _chemical_formula_sum 'Cs2 Nd2 Hg2 Se6' _cell_volume 411.83859261 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74364300 0.25635700 0.25000000 1 Cs Cs1 1 0.25635700 0.74364300 0.75000000 1 Nd Nd2 1 0.00000000 0.00000000 0.00000000 1 Nd Nd3 1 0.00000000 0.00000000 0.50000000 1 Hg Hg4 1 0.54393100 0.45606900 0.75000000 1 Hg Hg5 1 0.45606900 0.54393100 0.25000000 1 Se Se6 1 0.37864500 0.62135500 0.45292100 1 Se Se7 1 0.06126500 0.93873500 0.25000000 1 Se Se8 1 0.93873500 0.06126500 0.75000000 1 Se Se9 1 0.62135500 0.37864500 0.54707900 1 Se Se10 1 0.37864500 0.62135500 0.04707900 1 Se Se11 1 0.62135500 0.37864500 0.95292100 1 " 1192381,mp-1192381,False,0.12970972638888423,-1.294059920416667,2003,"# generated using pymatgen data_HgTeO3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91201800 _cell_length_b 6.25887200 _cell_length_c 8.08735300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HgTeO3F _chemical_formula_sum 'Hg4 Te4 O12 F4' _cell_volume 400.48821085 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.38539100 0.20400400 0.63990100 1 Hg Hg1 1 0.61460900 0.70400400 0.36009900 1 Hg Hg2 1 0.38539100 0.70400400 0.86009900 1 Hg Hg3 1 0.61460900 0.20400400 0.13990100 1 Te Te4 1 0.80748500 0.04863700 0.61445400 1 Te Te5 1 0.19251500 0.54863700 0.38554600 1 Te Te6 1 0.80748500 0.54863700 0.88554600 1 Te Te7 1 0.19251500 0.04863700 0.11445400 1 O O8 1 0.57785900 0.98400700 0.67394600 1 O O9 1 0.42214100 0.48400700 0.32605400 1 O O10 1 0.57785900 0.48400700 0.82605400 1 O O11 1 0.42214100 0.98400700 0.17394600 1 O O12 1 0.79531500 0.43621000 0.11309500 1 O O13 1 0.20468500 0.93621000 0.88690500 1 O O14 1 0.79531500 0.93621000 0.38690500 1 O O15 1 0.20468500 0.43621000 0.61309500 1 O O16 1 0.88173800 0.26353800 0.78691900 1 O O17 1 0.11826200 0.76353800 0.21308100 1 O O18 1 0.88173800 0.76353800 0.71308100 1 O O19 1 0.11826200 0.26353800 0.28691900 1 F F20 1 0.73494200 0.31792500 0.49713800 1 F F21 1 0.26505800 0.81792500 0.50286200 1 F F22 1 0.73494200 0.81792500 0.00286200 1 F F23 1 0.26505800 0.31792500 0.99713800 1 " 510062,mp-510062,False,0.0,-1.5950911033270476,2003,"# generated using pymatgen data_CsSmCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.47050667 _cell_length_b 8.47050667 _cell_length_c 11.38591900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.15336735 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSmCdSe3 _chemical_formula_sum 'Cs2 Sm2 Cd2 Se6' _cell_volume 406.57166878 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25685300 0.74314700 0.75000000 1 Cs Cs1 1 0.74314700 0.25685300 0.25000000 1 Sm Sm2 1 0.00000000 0.00000000 0.00000000 1 Sm Sm3 1 0.00000000 0.00000000 0.50000000 1 Cd Cd4 1 0.54038700 0.45961300 0.75000000 1 Cd Cd5 1 0.45961300 0.54038700 0.25000000 1 Se Se6 1 0.61905900 0.38094100 0.95104100 1 Se Se7 1 0.38094100 0.61905900 0.04895900 1 Se Se8 1 0.38094100 0.61905900 0.45104100 1 Se Se9 1 0.61905900 0.38094100 0.54895900 1 Se Se10 1 0.94037700 0.05962300 0.75000000 1 Se Se11 1 0.05962300 0.94037700 0.25000000 1 " 19769,mp-19769,False,0.0,-1.057309309,2003,"# generated using pymatgen data_Tb3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84845000 _cell_length_b 4.84845000 _cell_length_c 4.84845000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb3InN _chemical_formula_sum 'Tb3 In1 N1' _cell_volume 113.97478033 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.50000000 0.50000000 0.00000000 1 Tb Tb1 1 0.00000000 0.50000000 0.50000000 1 Tb Tb2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 571189,mp-571189,False,0.0,-1.4148498586967193,2003,"# generated using pymatgen data_NaHf2CuSe5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.22723206 _cell_length_b 7.22723206 _cell_length_c 16.29189000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.56735233 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaHf2CuSe5 _chemical_formula_sum 'Na2 Hf4 Cu2 Se10' _cell_volume 431.03891715 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.03385000 0.96615000 0.25000000 1 Na Na1 1 0.96615000 0.03385000 0.75000000 1 Hf Hf2 1 0.20937700 0.79062300 0.90156100 1 Hf Hf3 1 0.79062300 0.20937700 0.40156100 1 Hf Hf4 1 0.20937700 0.79062300 0.59843900 1 Hf Hf5 1 0.79062300 0.20937700 0.09843900 1 Cu Cu6 1 0.32254600 0.67745400 0.25000000 1 Cu Cu7 1 0.67745400 0.32254600 0.75000000 1 Se Se8 1 0.15981700 0.84018300 0.43930400 1 Se Se9 1 0.84018300 0.15981700 0.93930400 1 Se Se10 1 0.29103600 0.70896400 0.75000000 1 Se Se11 1 0.42236200 0.57763800 0.37184800 1 Se Se12 1 0.15981700 0.84018300 0.06069600 1 Se Se13 1 0.57763800 0.42236200 0.87184800 1 Se Se14 1 0.57763800 0.42236200 0.62815200 1 Se Se15 1 0.42236200 0.57763800 0.12815200 1 Se Se16 1 0.84018300 0.15981700 0.56069600 1 Se Se17 1 0.70896400 0.29103600 0.25000000 1 " 19752,mp-19752,False,0.010440779444444104,-2.3240448927777777,2003,"# generated using pymatgen data_FePO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.37677200 _cell_length_b 5.37677188 _cell_length_c 23.71139900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 59.99999924 _symmetry_Int_Tables_number 1 _chemical_formula_structural FePO4 _chemical_formula_sum 'Fe6 P6 O24' _cell_volume 593.65077428 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.50000000 0.91666700 1 Fe Fe1 1 0.00000000 0.50000000 0.58333300 1 Fe Fe2 1 0.50000000 0.00000000 0.25000000 1 Fe Fe3 1 0.50000000 0.50000000 0.41666700 1 Fe Fe4 1 0.00000000 0.50000000 0.08333300 1 Fe Fe5 1 0.50000000 0.00000000 0.75000000 1 P P6 1 0.50000000 0.50000000 0.16666700 1 P P7 1 0.50000000 0.50000000 0.66666700 1 P P8 1 0.00000000 0.50000000 0.33333300 1 P P9 1 0.00000000 0.50000000 0.83333300 1 P P10 1 0.50000000 0.00000000 0.00000000 1 P P11 1 0.50000000 0.00000000 0.50000000 1 O O12 1 0.76395900 0.81325200 0.03717900 1 O O13 1 0.76395900 0.81325200 0.53717900 1 O O14 1 0.42278900 0.76395900 0.20384600 1 O O15 1 0.42278900 0.76395900 0.70384600 1 O O16 1 0.81325200 0.42278900 0.37051300 1 O O17 1 0.81325200 0.42278900 0.87051300 1 O O18 1 0.18674800 0.57721100 0.37051300 1 O O19 1 0.18674800 0.57721100 0.87051300 1 O O20 1 0.18674800 0.23604100 0.29615400 1 O O21 1 0.18674800 0.23604100 0.79615400 1 O O22 1 0.23604100 0.18674800 0.03717900 1 O O23 1 0.23604100 0.18674800 0.53717900 1 O O24 1 0.81325200 0.76395900 0.29615400 1 O O25 1 0.81325200 0.76395900 0.79615400 1 O O26 1 0.23604100 0.57721100 0.12948700 1 O O27 1 0.23604100 0.57721100 0.62948700 1 O O28 1 0.57721100 0.18674800 0.46282100 1 O O29 1 0.57721100 0.18674800 0.96282100 1 O O30 1 0.42278900 0.81325200 0.46282100 1 O O31 1 0.42278900 0.81325200 0.96282100 1 O O32 1 0.76395900 0.42278900 0.12948700 1 O O33 1 0.76395900 0.42278900 0.62948700 1 O O34 1 0.57721100 0.23604100 0.20384600 1 O O35 1 0.57721100 0.23604100 0.70384600 1 " 1191860,mp-1191860,False,0.9933592539130442,0.5219242608695643,2003,"# generated using pymatgen data_Co2Ir(NCl)10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42328444 _cell_length_b 7.42328444 _cell_length_c 11.43416247 _cell_angle_alpha 74.41810465 _cell_angle_beta 74.41810465 _cell_angle_gamma 66.38873672 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co2Ir(NCl)10 _chemical_formula_sum 'Co2 Ir1 N10 Cl10' _cell_volume 546.78117365 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.62288300 0.62288300 0.65173400 1 Co Co1 1 0.37711700 0.37711700 0.34826600 1 Ir Ir2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.49534200 0.49534200 0.74399400 1 N N4 1 0.50465800 0.50465800 0.25600600 1 N N5 1 0.66800500 0.80607600 0.77541900 1 N N6 1 0.80607600 0.66800500 0.77541900 1 N N7 1 0.33199500 0.19392400 0.22458100 1 N N8 1 0.19392400 0.33199500 0.22458100 1 N N9 1 0.50265200 0.78970400 0.52800800 1 N N10 1 0.78970400 0.50265200 0.52800800 1 N N11 1 0.49734800 0.21029600 0.47199200 1 N N12 1 0.21029600 0.49734800 0.47199200 1 Cl Cl13 1 0.04298100 0.04298100 0.78681400 1 Cl Cl14 1 0.95701900 0.95701900 0.21318600 1 Cl Cl15 1 0.91965300 0.91965300 0.50131100 1 Cl Cl16 1 0.08034700 0.08034700 0.49868900 1 Cl Cl17 1 0.19149400 0.19149400 0.97351500 1 Cl Cl18 1 0.80850600 0.80850600 0.02648500 1 Cl Cl19 1 0.28710600 0.71289400 0.00000000 1 Cl Cl20 1 0.71289400 0.28710600 0.00000000 1 Cl Cl21 1 0.33838800 0.33838800 0.58904500 1 Cl Cl22 1 0.66161200 0.66161200 0.41095500 1 " 569341,mp-569341,False,0.0,-0.9264845439583335,2003,"# generated using pymatgen data_NdBPt2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47894873 _cell_length_b 5.47894873 _cell_length_c 8.04460600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000885 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBPt2 _chemical_formula_sum 'Nd3 B3 Pt6' _cell_volume 209.13650448 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.50000000 0.66666700 1 Nd Nd1 1 0.50000000 0.00000000 0.00000000 1 Nd Nd2 1 0.50000000 0.50000000 0.33333300 1 B B3 1 0.50000000 0.50000000 0.83333300 1 B B4 1 0.00000000 0.50000000 0.16666700 1 B B5 1 0.50000000 0.00000000 0.50000000 1 Pt Pt6 1 0.15372600 0.30745100 0.00000000 1 Pt Pt7 1 0.84627400 0.15372600 0.33333300 1 Pt Pt8 1 0.84627400 0.69254900 0.00000000 1 Pt Pt9 1 0.69254900 0.84627400 0.66666700 1 Pt Pt10 1 0.30745100 0.15372600 0.66666700 1 Pt Pt11 1 0.15372600 0.84627400 0.33333300 1 " 553912,mp-553912,False,0.0,-2.5055315828639855,2003,"# generated using pymatgen data_NaZr2(AsO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.50382012 _cell_length_b 9.50382012 _cell_length_c 9.50381994 _cell_angle_alpha 58.86155509 _cell_angle_beta 58.86155509 _cell_angle_gamma 58.86155530 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaZr2(AsO4)3 _chemical_formula_sum 'Na2 Zr4 As6 O24' _cell_volume 591.21211406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.50000000 0.50000000 1 Zr Zr2 1 0.85680800 0.85680800 0.85680800 1 Zr Zr3 1 0.64319200 0.64319200 0.64319200 1 Zr Zr4 1 0.35680800 0.35680800 0.35680800 1 Zr Zr5 1 0.14319200 0.14319200 0.14319200 1 As As6 1 0.75000000 0.04092600 0.45907400 1 As As7 1 0.95907400 0.54092600 0.25000000 1 As As8 1 0.04092600 0.45907400 0.75000000 1 As As9 1 0.25000000 0.95907400 0.54092600 1 As As10 1 0.45907400 0.75000000 0.04092600 1 As As11 1 0.54092600 0.25000000 0.95907400 1 O O12 1 0.87001700 0.49688100 0.70439300 1 O O13 1 0.26771900 0.92312600 0.06054300 1 O O14 1 0.79560700 0.00311900 0.62998300 1 O O15 1 0.57687400 0.23228100 0.43945700 1 O O16 1 0.12998300 0.50311900 0.29560700 1 O O17 1 0.92312600 0.06054300 0.26771900 1 O O18 1 0.73228100 0.07687400 0.93945700 1 O O19 1 0.76771900 0.56054300 0.42312600 1 O O20 1 0.42312600 0.76771900 0.56054300 1 O O21 1 0.49688100 0.70439300 0.87001700 1 O O22 1 0.07687400 0.93945700 0.73228100 1 O O23 1 0.20439300 0.99688100 0.37001700 1 O O24 1 0.99688100 0.37001700 0.20439300 1 O O25 1 0.37001700 0.20439300 0.99688100 1 O O26 1 0.93945700 0.73228100 0.07687400 1 O O27 1 0.50311900 0.29560700 0.12998300 1 O O28 1 0.23228100 0.43945700 0.57687400 1 O O29 1 0.62998300 0.79560700 0.00311900 1 O O30 1 0.00311900 0.62998300 0.79560700 1 O O31 1 0.43945700 0.57687400 0.23228100 1 O O32 1 0.56054300 0.42312600 0.76771900 1 O O33 1 0.70439300 0.87001700 0.49688100 1 O O34 1 0.29560700 0.12998300 0.50311900 1 O O35 1 0.06054300 0.26771900 0.92312600 1 " 568478,mp-568478,False,0.023888701666670897,-1.6102829054320986,2003,"# generated using pymatgen data_Nb6Tl2VCl18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.06554941 _cell_length_b 10.06554941 _cell_length_c 10.06554924 _cell_angle_alpha 54.98439541 _cell_angle_beta 54.98439541 _cell_angle_gamma 54.98440021 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb6Tl2VCl18 _chemical_formula_sum 'Nb6 Tl2 V1 Cl18' _cell_volume 636.94657677 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.70386000 0.34553700 0.59163800 1 Nb Nb1 1 0.65446300 0.40836200 0.29614000 1 Nb Nb2 1 0.40836200 0.29614000 0.65446300 1 Nb Nb3 1 0.29614000 0.65446300 0.40836200 1 Nb Nb4 1 0.59163800 0.70386000 0.34553700 1 Nb Nb5 1 0.34553700 0.59163800 0.70386000 1 Tl Tl6 1 0.72204400 0.72204400 0.72204400 1 Tl Tl7 1 0.27795600 0.27795600 0.27795600 1 V V8 1 0.00000000 0.00000000 0.00000000 1 Cl Cl9 1 0.36478200 0.92191000 0.21612600 1 Cl Cl10 1 0.44060700 0.57339000 0.15367700 1 Cl Cl11 1 0.21612600 0.36478200 0.92191000 1 Cl Cl12 1 0.15367700 0.44060700 0.57339000 1 Cl Cl13 1 0.15279900 0.70554100 0.96911800 1 Cl Cl14 1 0.07809000 0.78387400 0.63521800 1 Cl Cl15 1 0.63521800 0.07809000 0.78387400 1 Cl Cl16 1 0.70554100 0.96911800 0.15279900 1 Cl Cl17 1 0.84632300 0.55939300 0.42661000 1 Cl Cl18 1 0.29445900 0.03088200 0.84720100 1 Cl Cl19 1 0.57339000 0.15367700 0.44060700 1 Cl Cl20 1 0.92191000 0.21612600 0.36478200 1 Cl Cl21 1 0.42661000 0.84632300 0.55939300 1 Cl Cl22 1 0.84720100 0.29445900 0.03088200 1 Cl Cl23 1 0.55939300 0.42661000 0.84632300 1 Cl Cl24 1 0.78387400 0.63521800 0.07809000 1 Cl Cl25 1 0.03088200 0.84720100 0.29445900 1 Cl Cl26 1 0.96911800 0.15279900 0.70554100 1 " 18912,mp-18912,False,0.20202452374999957,-1.0937187373204027,2003,"# generated using pymatgen data_Na5NiSO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.58009900 _cell_length_b 4.58009900 _cell_length_c 8.17952700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5NiSO2 _chemical_formula_sum 'Na5 Ni1 S1 O2' _cell_volume 171.58444777 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.50000000 0.25910200 1 Na Na1 1 0.50000000 0.00000000 0.25910200 1 Na Na2 1 0.00000000 0.50000000 0.74089800 1 Na Na3 1 0.50000000 0.00000000 0.74089800 1 Na Na4 1 0.00000000 0.00000000 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 S S6 1 0.50000000 0.50000000 0.50000000 1 O O7 1 0.00000000 0.00000000 0.78034300 1 O O8 1 0.00000000 0.00000000 0.21965700 1 " 19882,mp-19882,False,0.0,-2.216731743156816,2003,"# generated using pymatgen data_MnBPbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07646700 _cell_length_b 6.81441801 _cell_length_c 8.76399201 _cell_angle_alpha 90.00545692 _cell_angle_beta 90.00054805 _cell_angle_gamma 89.99884466 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnBPbO4 _chemical_formula_sum 'Mn4 B4 Pb4 O16' _cell_volume 362.89575246 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.49993000 0.00000600 0.00018000 1 Mn Mn1 1 0.99990000 0.00011800 0.00002400 1 Mn Mn2 1 0.99983100 0.49981700 0.50003900 1 Mn Mn3 1 0.50001700 0.49996700 0.49978400 1 B B4 1 0.24997700 0.79746700 0.73715300 1 B B5 1 0.25002300 0.29746900 0.76287600 1 B B6 1 0.74997700 0.20253900 0.26281900 1 B B7 1 0.75002000 0.70257600 0.23712700 1 Pb Pb8 1 0.25000200 0.53620000 0.14955100 1 Pb Pb9 1 0.25005800 0.03624600 0.35039200 1 Pb Pb10 1 0.75002200 0.46375600 0.85032000 1 Pb Pb11 1 0.75004800 0.96378600 0.64968800 1 O O12 1 0.25001700 0.89043400 0.10234800 1 O O13 1 0.24998100 0.39047300 0.39761100 1 O O14 1 0.75001900 0.10948800 0.89776600 1 O O15 1 0.74998300 0.60950300 0.60226400 1 O O16 1 0.25004200 0.72072200 0.59282100 1 O O17 1 0.25005400 0.22078000 0.90716700 1 O O18 1 0.75004200 0.27930500 0.40716600 1 O O19 1 0.75005100 0.77928900 0.09288900 1 O O20 1 0.04997500 0.83853900 0.81102400 1 O O21 1 0.44999900 0.33846600 0.68905600 1 O O22 1 0.55003700 0.16147500 0.18902100 1 O O23 1 0.95000700 0.66155300 0.31091400 1 O O24 1 0.94997300 0.16161400 0.18912400 1 O O25 1 0.54998500 0.66151800 0.31094300 1 O O26 1 0.45003200 0.83839600 0.81090800 1 O O27 1 0.04999800 0.33850000 0.68902300 1 " 21375,mp-21375,False,0.0,-0.3652419341666666,2003,"# generated using pymatgen data_CeMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.43518244 _cell_length_b 7.43518244 _cell_length_c 4.52852700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000390 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeMgGa _chemical_formula_sum 'Ce3 Mg3 Ga3' _cell_volume 216.80576929 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.42213100 0.00000000 1 Ce Ce1 1 0.57786900 0.57786900 0.00000000 1 Ce Ce2 1 0.42213100 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.75762900 0.50000000 1 Mg Mg4 1 0.24237100 0.24237100 0.50000000 1 Mg Mg5 1 0.75762900 0.00000000 0.50000000 1 Ga Ga6 1 0.33333300 0.66666700 0.50000000 1 Ga Ga7 1 0.66666700 0.33333300 0.50000000 1 Ga Ga8 1 0.00000000 0.00000000 0.00000000 1 " 559579,mp-559579,False,0.03947190298076553,-2.2422242459615385,2003,"# generated using pymatgen data_K5Yb(MoO4)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.82234995 _cell_length_b 9.82234995 _cell_length_c 10.79294277 _cell_angle_alpha 70.65357351 _cell_angle_beta 70.65357351 _cell_angle_gamma 77.64529167 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5Yb(MoO4)4 _chemical_formula_sum 'K10 Yb2 Mo8 O32' _cell_volume 920.63675566 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.07754300 0.33006300 0.93587700 1 K K1 1 0.92245700 0.66993800 0.06412300 1 K K2 1 0.33006200 0.07754300 0.43587700 1 K K3 1 0.17420000 0.38766400 0.56347300 1 K K4 1 0.66993800 0.92245700 0.56412300 1 K K5 1 0.82580000 0.61233600 0.43652700 1 K K6 1 0.61233600 0.82580000 0.93652700 1 K K7 1 0.38741300 0.61258700 0.75000000 1 K K8 1 0.61258700 0.38741300 0.25000000 1 K K9 1 0.38766400 0.17420000 0.06347300 1 Yb Yb10 1 0.11466300 0.88533700 0.25000000 1 Yb Yb11 1 0.88533700 0.11466300 0.75000000 1 Mo Mo12 1 0.04383300 0.77260700 0.63796600 1 Mo Mo13 1 0.52927500 0.26509400 0.65518900 1 Mo Mo14 1 0.73490600 0.47072500 0.84481100 1 Mo Mo15 1 0.26509400 0.52927500 0.15518900 1 Mo Mo16 1 0.22739300 0.95616700 0.86203400 1 Mo Mo17 1 0.77260700 0.04383300 0.13796600 1 Mo Mo18 1 0.47072500 0.73490600 0.34481100 1 Mo Mo19 1 0.95616700 0.22739300 0.36203400 1 O O20 1 0.58512200 0.07020100 0.23245300 1 O O21 1 0.21071000 0.84433400 0.59247800 1 O O22 1 0.38143700 0.57432200 0.42818800 1 O O23 1 0.64980800 0.12295500 0.73623700 1 O O24 1 0.41487800 0.92979900 0.76754700 1 O O25 1 0.92979900 0.41487800 0.26754700 1 O O26 1 0.21380700 0.99773800 0.01749800 1 O O27 1 0.12295500 0.64980800 0.23623700 1 O O28 1 0.87704500 0.35019200 0.76376300 1 O O29 1 0.42567800 0.61856300 0.07181200 1 O O30 1 0.21518200 0.47637500 0.03219600 1 O O31 1 0.99773800 0.21380700 0.51749800 1 O O32 1 0.00226200 0.78619300 0.48250200 1 O O33 1 0.84433400 0.21071000 0.09247800 1 O O34 1 0.87795600 0.90000900 0.23558400 1 O O35 1 0.47637500 0.21518200 0.53219600 1 O O36 1 0.78929000 0.15566600 0.40752200 1 O O37 1 0.78619300 0.00226200 0.98250200 1 O O38 1 0.07020100 0.58512200 0.73245300 1 O O39 1 0.90000900 0.87795600 0.73558400 1 O O40 1 0.63500600 0.69442500 0.21917600 1 O O41 1 0.61856300 0.42567800 0.57181200 1 O O42 1 0.52362500 0.78481800 0.46780400 1 O O43 1 0.30557500 0.36499400 0.28082400 1 O O44 1 0.78481800 0.52362500 0.96780400 1 O O45 1 0.15566600 0.78929000 0.90752200 1 O O46 1 0.69442500 0.63500600 0.71917600 1 O O47 1 0.09999100 0.12204400 0.26441600 1 O O48 1 0.36499400 0.30557500 0.78082400 1 O O49 1 0.12204400 0.09999100 0.76441600 1 O O50 1 0.57432200 0.38143700 0.92818800 1 O O51 1 0.35019200 0.87704500 0.26376300 1 " 21378,mp-21378,False,0.07859522818965825,-0.4960766151436786,2003,"# generated using pymatgen data_HoMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.09481200 _cell_length_b 7.04269200 _cell_length_c 7.89817500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HoMnGe _chemical_formula_sum 'Ho4 Mn4 Ge4' _cell_volume 227.77151748 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.25000000 0.52283100 0.18321000 1 Ho Ho1 1 0.75000000 0.47716900 0.81679000 1 Ho Ho2 1 0.25000000 0.02283100 0.31679000 1 Ho Ho3 1 0.75000000 0.97716900 0.68321000 1 Mn Mn4 1 0.75000000 0.36678100 0.44396400 1 Mn Mn5 1 0.25000000 0.13321900 0.94396400 1 Mn Mn6 1 0.75000000 0.86678100 0.05603600 1 Mn Mn7 1 0.25000000 0.63321900 0.55603600 1 Ge Ge8 1 0.25000000 0.27479400 0.61704100 1 Ge Ge9 1 0.75000000 0.22520600 0.11704100 1 Ge Ge10 1 0.25000000 0.77479400 0.88295900 1 Ge Ge11 1 0.75000000 0.72520600 0.38295900 1 " 5652,mp-5652,False,0.0129873500757558,-3.665785568939394,2003,"# generated using pymatgen data_Y2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.71650834 _cell_length_b 5.71650834 _cell_length_c 4.78859844 _cell_angle_alpha 82.82070021 _cell_angle_beta 82.82070021 _cell_angle_gamma 105.34144312 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y2Si2O7 _chemical_formula_sum 'Y2 Si2 O7' _cell_volume 147.66826723 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.30743500 0.69256500 0.00000000 1 Y Y1 1 0.69256500 0.30743500 0.00000000 1 Si Si2 1 0.78266100 0.78266100 0.41132300 1 Si Si3 1 0.21733900 0.21733900 0.58867700 1 O O4 1 0.38337100 0.08576700 0.77897900 1 O O5 1 0.91423300 0.61662900 0.22102100 1 O O6 1 0.61662900 0.91423300 0.22102100 1 O O7 1 0.08576700 0.38337100 0.77897900 1 O O8 1 0.00000000 0.00000000 0.50000000 1 O O9 1 0.38011600 0.38011600 0.28716700 1 O O10 1 0.61988400 0.61988400 0.71283300 1 " 18321,mp-18321,False,0.023727350909083178,-1.1692058611363634,2003,"# generated using pymatgen data_Hg2Te2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65116321 _cell_length_b 7.65116321 _cell_length_c 13.70043869 _cell_angle_alpha 69.96666015 _cell_angle_beta 69.96666015 _cell_angle_gamma 59.12131734 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2Te2O7 _chemical_formula_sum 'Hg8 Te8 O28' _cell_volume 632.71522570 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.00000000 0.50000000 0.50000000 1 Hg Hg1 1 0.50000000 0.00000000 0.00000000 1 Hg Hg2 1 0.00000000 0.50000000 0.00000000 1 Hg Hg3 1 0.50000000 0.00000000 0.50000000 1 Hg Hg4 1 0.23411400 0.76588600 0.75000000 1 Hg Hg5 1 0.76588600 0.23411400 0.25000000 1 Hg Hg6 1 0.70951300 0.29048700 0.75000000 1 Hg Hg7 1 0.29048700 0.70951300 0.25000000 1 Te Te8 1 0.00000000 0.00000000 0.00000000 1 Te Te9 1 0.00000000 0.00000000 0.50000000 1 Te Te10 1 0.50000000 0.50000000 0.50000000 1 Te Te11 1 0.50000000 0.50000000 0.00000000 1 Te Te12 1 0.22182500 0.22904200 0.74292800 1 Te Te13 1 0.77095800 0.77817500 0.75707200 1 Te Te14 1 0.77817500 0.77095800 0.25707200 1 Te Te15 1 0.22904200 0.22182500 0.24292800 1 O O16 1 0.28703300 0.78904800 0.95463900 1 O O17 1 0.21095200 0.71296700 0.54536100 1 O O18 1 0.71296700 0.21095200 0.04536100 1 O O19 1 0.78904800 0.28703300 0.45463900 1 O O20 1 0.37794600 0.96085700 0.69948400 1 O O21 1 0.03914300 0.62205400 0.80051600 1 O O22 1 0.62205400 0.03914300 0.30051600 1 O O23 1 0.96085700 0.37794600 0.19948400 1 O O24 1 0.42253600 0.28531100 0.60143500 1 O O25 1 0.71468900 0.57746400 0.89856500 1 O O26 1 0.57746400 0.71468900 0.39856500 1 O O27 1 0.28531100 0.42253600 0.10143500 1 O O28 1 0.12781400 0.16821100 0.99454300 1 O O29 1 0.83178900 0.87218600 0.50545700 1 O O30 1 0.87218600 0.83178900 0.00545700 1 O O31 1 0.16821100 0.12781400 0.49454300 1 O O32 1 0.11090800 0.00244600 0.34633400 1 O O33 1 0.99755400 0.88909200 0.15366600 1 O O34 1 0.88909200 0.99755400 0.65366600 1 O O35 1 0.00244600 0.11090800 0.84633400 1 O O36 1 0.38878600 0.99222100 0.17095400 1 O O37 1 0.00777900 0.61121400 0.32904600 1 O O38 1 0.61121400 0.00777900 0.82904600 1 O O39 1 0.99222100 0.38878600 0.67095400 1 O O40 1 0.54420700 0.58055000 0.10594100 1 O O41 1 0.41945000 0.45579300 0.39405900 1 O O42 1 0.45579300 0.41945000 0.89405900 1 O O43 1 0.58055000 0.54420700 0.60594100 1 " 18318,mp-18318,False,0.036575726818190546,-3.677917292121211,2003,"# generated using pymatgen data_Tm2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.59043700 _cell_length_b 6.62392343 _cell_length_c 12.05588008 _cell_angle_alpha 94.05847967 _cell_angle_beta 91.88782284 _cell_angle_gamma 92.44646409 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm2Si2O7 _chemical_formula_sum 'Tm8 Si8 O28' _cell_volume 524.15412604 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.82476700 0.32611600 0.11126500 1 Tm Tm1 1 0.17523300 0.67388400 0.88873500 1 Tm Tm2 1 0.86571800 0.71337600 0.63544500 1 Tm Tm3 1 0.13428200 0.28662400 0.36455500 1 Tm Tm4 1 0.61954300 0.58706300 0.35306300 1 Tm Tm5 1 0.38045700 0.41293700 0.64693700 1 Tm Tm6 1 0.54825000 0.82737200 0.11361800 1 Tm Tm7 1 0.45175000 0.17262800 0.88638200 1 Si Si8 1 0.64466800 0.12264500 0.37455500 1 Si Si9 1 0.35533200 0.87735500 0.62544500 1 Si Si10 1 0.12254700 0.77669300 0.40709300 1 Si Si11 1 0.87745300 0.22330700 0.59290700 1 Si Si12 1 0.01325500 0.83502000 0.17507000 1 Si Si13 1 0.98674500 0.16498000 0.82493000 1 Si Si14 1 0.65668800 0.64818100 0.88647700 1 Si Si15 1 0.34331200 0.35181900 0.11352300 1 O O16 1 0.50091900 0.48309200 0.81538600 1 O O17 1 0.49908100 0.51690800 0.18461400 1 O O18 1 0.50017700 0.83372700 0.91859000 1 O O19 1 0.49982300 0.16627300 0.08141000 1 O O20 1 0.85185800 0.70964300 0.81601900 1 O O21 1 0.14814200 0.29035700 0.18398100 1 O O22 1 0.73018500 0.58248700 0.00804500 1 O O23 1 0.26981500 0.41751300 0.99195500 1 O O24 1 0.57661300 0.90937800 0.30603200 1 O O25 1 0.42338700 0.09062200 0.69396800 1 O O26 1 0.46152300 0.27129200 0.41127200 1 O O27 1 0.53847700 0.72870800 0.58872800 1 O O28 1 0.79326100 0.28209600 0.30954200 1 O O29 1 0.20673900 0.71790400 0.69045800 1 O O30 1 0.77984100 0.07173000 0.48758000 1 O O31 1 0.22015900 0.92827000 0.51242000 1 O O32 1 0.14837500 0.01253200 0.87547700 1 O O33 1 0.85162500 0.98746800 0.12452300 1 O O34 1 0.11297700 0.36637500 0.78606400 1 O O35 1 0.88702300 0.63362500 0.21393600 1 O O36 1 0.79802000 0.20438600 0.90597000 1 O O37 1 0.20198000 0.79561400 0.09403000 1 O O38 1 0.90009100 0.06252200 0.69330700 1 O O39 1 0.09990900 0.93747800 0.30669300 1 O O40 1 0.08953500 0.32466500 0.55018100 1 O O41 1 0.91046500 0.67533500 0.44981900 1 O O42 1 0.72468100 0.40227400 0.62180900 1 O O43 1 0.27531900 0.59772600 0.37819100 1 " 23407,mp-23407,False,0.0,-0.8051307922222222,2003,"# generated using pymatgen data_Hg(IO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62413500 _cell_length_b 5.97066300 _cell_length_c 9.16421828 _cell_angle_alpha 77.59548956 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg(IO3)2 _chemical_formula_sum 'Hg2 I4 O12' _cell_volume 300.54884511 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.74513700 0.93267700 0.17322000 1 Hg Hg1 1 0.24513700 0.06732300 0.82678000 1 I I2 1 0.26940200 0.57835400 0.14966100 1 I I3 1 0.76940200 0.42164600 0.85033900 1 I I4 1 0.23793300 0.73237000 0.57222800 1 I I5 1 0.73793300 0.26763000 0.42777200 1 O O6 1 0.93342000 0.51184900 0.34949200 1 O O7 1 0.43342000 0.48815100 0.65050800 1 O O8 1 0.49876200 0.66398400 0.00614900 1 O O9 1 0.99876200 0.33601600 0.99385100 1 O O10 1 0.42046800 0.70838900 0.29246500 1 O O11 1 0.92046800 0.29161100 0.70753500 1 O O12 1 0.93486300 0.02889200 0.41207900 1 O O13 1 0.43486300 0.97110800 0.58792100 1 O O14 1 0.57575200 0.16966500 0.93354400 1 O O15 1 0.07575200 0.83033500 0.06645600 1 O O16 1 0.56334300 0.23965500 0.25972400 1 O O17 1 0.06334300 0.76034500 0.74027600 1 " 559485,mp-559485,False,0.02535629288459873,-2.46786402923077,2003,"# generated using pymatgen data_V9O17 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.56470467 _cell_length_b 7.11667897 _cell_length_c 14.73043698 _cell_angle_alpha 83.70899207 _cell_angle_beta 90.45317811 _cell_angle_gamma 71.76294715 _symmetry_Int_Tables_number 1 _chemical_formula_structural V9O17 _chemical_formula_sum 'V18 O34' _cell_volume 550.16883633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.32542100 0.91059900 0.72945700 1 V V1 1 0.67404700 0.08901300 0.27026800 1 V V2 1 0.74340000 0.10988800 0.84286300 1 V V3 1 0.25664900 0.89005800 0.15733900 1 V V4 1 0.34201500 0.41111800 0.72597800 1 V V5 1 0.65772600 0.58794300 0.27436500 1 V V6 1 0.91610400 0.20134000 0.61801500 1 V V7 1 0.08425000 0.79827700 0.38189000 1 V V8 1 0.24962300 0.38684400 0.16209600 1 V V9 1 0.74929600 0.61302900 0.83802900 1 V V10 1 0.80966700 0.68610600 0.04466800 1 V V11 1 0.19097900 0.31542600 0.95511900 1 V V12 1 0.92918000 0.69864900 0.61027600 1 V V13 1 0.07141000 0.30069900 0.38978000 1 V V14 1 0.80729200 0.18977000 0.04165700 1 V V15 1 0.19303000 0.81216300 0.95838300 1 V V16 1 0.50082700 0.99964600 0.49989200 1 V V17 1 0.50005700 0.49964100 0.50023700 1 O O18 1 0.15194500 0.18422400 0.09616200 1 O O19 1 0.84818700 0.81694800 0.90430500 1 O O20 1 0.97372400 0.06123900 0.75003300 1 O O21 1 0.02557300 0.93906500 0.24990300 1 O O22 1 0.20212600 0.02134300 0.41935300 1 O O23 1 0.79852100 0.97834500 0.58035500 1 O O24 1 0.20939200 0.52582600 0.02410400 1 O O25 1 0.79148600 0.47492900 0.97553800 1 O O26 1 0.70506800 0.97269100 0.39186900 1 O O27 1 0.29561100 0.02637400 0.60818300 1 O O28 1 0.55003500 0.36966800 0.62812400 1 O O29 1 0.45038200 0.62994600 0.37212200 1 O O30 1 0.79183400 0.30251500 0.30706900 1 O O31 1 0.20821200 0.69674800 0.69311400 1 O O32 1 0.62981800 0.39462900 0.80671700 1 O O33 1 0.36889200 0.60548700 0.19359300 1 O O34 1 0.14672800 0.66730400 0.50895200 1 O O35 1 0.85357300 0.33267800 0.49112900 1 O O36 1 0.46100700 0.81987500 0.04771400 1 O O37 1 0.53902400 0.18191500 0.95237900 1 O O38 1 0.03493300 0.11799300 0.93037400 1 O O39 1 0.96439500 0.88451200 0.06949200 1 O O40 1 0.44886000 0.12255100 0.77198600 1 O O41 1 0.55126900 0.87657000 0.22819700 1 O O42 1 0.39260100 0.77184500 0.85347800 1 O O43 1 0.60644300 0.22684900 0.14658400 1 O O44 1 0.03078900 0.42472300 0.65286800 1 O O45 1 0.96988300 0.57477000 0.34653900 1 O O46 1 0.37603600 0.29098500 0.46650700 1 O O47 1 0.62441000 0.70854700 0.53363100 1 O O48 1 0.30184600 0.26003500 0.27549600 1 O O49 1 0.69852000 0.74028200 0.72494600 1 O O50 1 0.11436100 0.45244300 0.83758300 1 O O51 1 0.88354200 0.54593300 0.16128600 1 " 21155,mp-21155,False,0.08815654735632084,-0.49160266764367816,2003,"# generated using pymatgen data_DyMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.11336200 _cell_length_b 7.08034400 _cell_length_c 7.93059800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyMnGe _chemical_formula_sum 'Dy4 Mn4 Ge4' _cell_volume 230.97087856 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.25000000 0.52266800 0.18136400 1 Dy Dy1 1 0.75000000 0.47733200 0.81863600 1 Dy Dy2 1 0.25000000 0.02266800 0.31863600 1 Dy Dy3 1 0.75000000 0.97733200 0.68136400 1 Mn Mn4 1 0.75000000 0.36768000 0.44620600 1 Mn Mn5 1 0.25000000 0.13232000 0.94620600 1 Mn Mn6 1 0.75000000 0.86768000 0.05379400 1 Mn Mn7 1 0.25000000 0.63232000 0.55379400 1 Ge Ge8 1 0.25000000 0.27589300 0.61917300 1 Ge Ge9 1 0.75000000 0.22410700 0.11917300 1 Ge Ge10 1 0.25000000 0.77589300 0.88082700 1 Ge Ge11 1 0.75000000 0.72410700 0.38082700 1 " 18311,mp-18311,False,0.00942259548076585,-2.2673332065384617,2003,"# generated using pymatgen data_BaTeW2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60675300 _cell_length_b 5.61084500 _cell_length_c 9.06798879 _cell_angle_alpha 89.97608461 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTeW2O9 _chemical_formula_sum 'Ba2 Te2 W4 O18' _cell_volume 387.02455738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.10799500 0.75822200 0.43965200 1 Ba Ba1 1 0.60799500 0.24177800 0.56034800 1 Te Te2 1 0.36287700 0.62840300 0.89964200 1 Te Te3 1 0.86287700 0.37159700 0.10035800 1 W W4 1 0.80228300 0.75905700 0.82361400 1 W W5 1 0.11889200 0.21907500 0.74514000 1 W W6 1 0.30228300 0.24094300 0.17638600 1 W W7 1 0.61889200 0.78092500 0.25486000 1 O O8 1 0.32904700 0.29266700 0.37115100 1 O O9 1 0.82904700 0.70733300 0.62884900 1 O O10 1 0.15000700 0.99773500 0.17147300 1 O O11 1 0.65000700 0.00226500 0.82852700 1 O O12 1 0.08413000 0.47147600 0.17853100 1 O O13 1 0.58413000 0.52852400 0.82146900 1 O O14 1 0.47582500 0.77538700 0.41208000 1 O O15 1 0.97582500 0.22461300 0.58792000 1 O O16 1 0.94136300 0.44099200 0.87776200 1 O O17 1 0.44136300 0.55900800 0.12223800 1 O O18 1 0.00847000 0.95538500 0.85669700 1 O O19 1 0.50847000 0.04461500 0.14330300 1 O O20 1 0.29047900 0.02845600 0.67450900 1 O O21 1 0.79047900 0.97154400 0.32549100 1 O O22 1 0.77831800 0.69673400 0.05584500 1 O O23 1 0.27831800 0.30326600 0.94415500 1 O O24 1 0.24167300 0.51868000 0.70516000 1 O O25 1 0.74167300 0.48132000 0.29484000 1 " 559446,mp-559446,False,0.0,-0.8537522653407227,2003,"# generated using pymatgen data_NaPPdS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.15962070 _cell_length_b 8.15962070 _cell_length_c 8.15962070 _cell_angle_alpha 125.66205655 _cell_angle_beta 125.66205655 _cell_angle_gamma 80.44428618 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPPdS4 _chemical_formula_sum 'Na2 P2 Pd2 S8' _cell_volume 345.94578126 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.25000000 0.25000000 0.00000000 1 Na Na1 1 0.75000000 0.75000000 0.00000000 1 P P2 1 0.25000000 0.75000000 0.50000000 1 P P3 1 0.75000000 0.25000000 0.50000000 1 Pd Pd4 1 0.50000000 0.00000000 0.50000000 1 Pd Pd5 1 0.00000000 0.50000000 0.50000000 1 S S6 1 0.71014000 0.21014000 0.20373900 1 S S7 1 0.99359900 0.49359900 0.20373900 1 S S8 1 0.50640100 0.71014000 0.50000000 1 S S9 1 0.21014000 0.00640100 0.50000000 1 S S10 1 0.28986000 0.78986000 0.79626100 1 S S11 1 0.49359900 0.28986000 0.50000000 1 S S12 1 0.78986000 0.99359900 0.50000000 1 S S13 1 0.00640100 0.50640100 0.79626100 1 " 559442,mp-559442,False,0.0,-1.7513656161111115,2003,"# generated using pymatgen data_Ba2Ru7O18 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83651200 _cell_length_b 7.22805226 _cell_length_c 7.64974073 _cell_angle_alpha 93.34926284 _cell_angle_beta 94.60072152 _cell_angle_gamma 115.63633018 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ru7O18 _chemical_formula_sum 'Ba2 Ru7 O18' _cell_volume 337.87049710 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.31992800 0.68755900 0.62151500 1 Ba Ba1 1 0.68007200 0.31244100 0.37848500 1 Ru Ru2 1 0.38734900 0.27591700 0.88455700 1 Ru Ru3 1 0.80236500 0.12786300 0.81581300 1 Ru Ru4 1 0.19763500 0.87213700 0.18418700 1 Ru Ru5 1 0.61265100 0.72408300 0.11544300 1 Ru Ru6 1 0.00000000 0.00000000 0.50000000 1 Ru Ru7 1 0.82530600 0.62012400 0.80169500 1 Ru Ru8 1 0.17469400 0.37987600 0.19830500 1 O O9 1 0.91802800 0.73199900 0.58276100 1 O O10 1 0.28785400 0.16773600 0.11435300 1 O O11 1 0.32305900 0.51189200 0.98570100 1 O O12 1 0.47565100 0.55602700 0.30544300 1 O O13 1 0.48953800 0.90886100 0.16617500 1 O O14 1 0.90502100 0.40182800 0.73059000 1 O O15 1 0.71214600 0.83226400 0.88564700 1 O O16 1 0.91777800 0.23358300 0.04875500 1 O O17 1 0.67694100 0.48810800 0.01429900 1 O O18 1 0.08197200 0.26800100 0.41723900 1 O O19 1 0.09686500 0.13181600 0.74985400 1 O O20 1 0.72649800 0.00317900 0.57217800 1 O O21 1 0.09497900 0.59817200 0.26941000 1 O O22 1 0.90313500 0.86818400 0.25014600 1 O O23 1 0.08222200 0.76641700 0.95124500 1 O O24 1 0.51046200 0.09113900 0.83382500 1 O O25 1 0.27350200 0.99682100 0.42782200 1 O O26 1 0.52434900 0.44397300 0.69455700 1 " 559417,mp-559417,False,0.0,-3.1433329629166655,2003,"# generated using pymatgen data_LaB2ClO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.26681700 _cell_length_b 6.66958168 _cell_length_c 8.26601211 _cell_angle_alpha 98.07178974 _cell_angle_beta 89.28994773 _cell_angle_gamma 107.84470496 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaB2ClO4 _chemical_formula_sum 'La2 B4 Cl2 O8' _cell_volume 221.58076773 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.78871800 0.03284700 0.77787800 1 La La1 1 0.21128200 0.96715300 0.22212200 1 B B2 1 0.83517900 0.34990400 0.14737600 1 B B3 1 0.56153300 0.43726700 0.80715100 1 B B4 1 0.16482100 0.65009600 0.85262400 1 B B5 1 0.43846700 0.56273300 0.19284900 1 Cl Cl6 1 0.85227500 0.20023000 0.45674100 1 Cl Cl7 1 0.14772500 0.79977000 0.54325900 1 O O8 1 0.10079100 0.53507000 0.17700600 1 O O9 1 0.52459100 0.37561700 0.18158400 1 O O10 1 0.36528700 0.23622500 0.79177600 1 O O11 1 0.47540900 0.62438300 0.81841600 1 O O12 1 0.63471300 0.76377500 0.20822400 1 O O13 1 0.89920900 0.46493000 0.82299400 1 O O14 1 0.16105600 0.84559700 0.92020100 1 O O15 1 0.83894400 0.15440300 0.07979900 1 " 568403,mp-568403,False,0.0009407438504460686,-0.7476237001397007,2003,"# generated using pymatgen data_Cs2SnAs2Se9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 18.19709400 _cell_length_b 7.42909300 _cell_length_c 7.99952489 _cell_angle_alpha 64.78527609 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2SnAs2Se9 _chemical_formula_sum 'Cs4 Sn2 As4 Se18' _cell_volume 978.39690219 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.06346700 0.69227300 0.24218700 1 Cs Cs1 1 0.79166900 0.08509900 0.48321000 1 Cs Cs2 1 0.56346700 0.30772700 0.75781300 1 Cs Cs3 1 0.29166900 0.91490100 0.51679000 1 Sn Sn4 1 0.66794900 0.67728800 0.11837400 1 Sn Sn5 1 0.16794900 0.32271200 0.88162600 1 As As6 1 0.35465300 0.19088100 0.93597000 1 As As7 1 0.95359100 0.36176500 0.84063100 1 As As8 1 0.45359100 0.63823500 0.15936900 1 As As9 1 0.85465300 0.80911900 0.06403000 1 Se Se10 1 0.11840600 0.70145100 0.79231100 1 Se Se11 1 0.75343300 0.02740800 0.00572000 1 Se Se12 1 0.10613600 0.18748000 0.22761200 1 Se Se13 1 0.29286400 0.43283300 0.01012900 1 Se Se14 1 0.85138500 0.62454900 0.41243400 1 Se Se15 1 0.99540300 0.70795100 0.68958200 1 Se Se16 1 0.22369600 0.39731700 0.53598800 1 Se Se17 1 0.35138500 0.37545100 0.58756600 1 Se Se18 1 0.79286400 0.56716700 0.98987100 1 Se Se19 1 0.04800600 0.19932300 0.75620300 1 Se Se20 1 0.25343300 0.97259200 0.99428000 1 Se Se21 1 0.47854300 0.74447400 0.82711900 1 Se Se22 1 0.49540300 0.29204900 0.31041800 1 Se Se23 1 0.72369600 0.60268300 0.46401200 1 Se Se24 1 0.60613600 0.81252000 0.77238800 1 Se Se25 1 0.54800600 0.80067700 0.24379700 1 Se Se26 1 0.61840600 0.29854900 0.20768900 1 Se Se27 1 0.97854300 0.25552600 0.17288100 1 " 568385,mp-568385,False,0.0,-0.728849002166666,2003,"# generated using pymatgen data_SrLiGaN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.97786825 _cell_length_b 5.97786825 _cell_length_c 12.74500667 _cell_angle_alpha 89.29676796 _cell_angle_beta 89.29676796 _cell_angle_gamma 118.34307869 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiGaN2 _chemical_formula_sum 'Sr6 Li6 Ga6 N12' _cell_volume 400.72862904 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.94752600 0.94752600 0.25658600 1 Sr Sr1 1 0.82078700 0.17921300 0.50000000 1 Sr Sr2 1 0.17921300 0.82078700 0.50000000 1 Sr Sr3 1 0.16606000 0.83394000 0.00000000 1 Sr Sr4 1 0.83394000 0.16606000 0.00000000 1 Sr Sr5 1 0.05247400 0.05247400 0.74341400 1 Li Li6 1 0.81289200 0.44710300 0.31800900 1 Li Li7 1 0.18710800 0.55289700 0.68199100 1 Li Li8 1 0.44710300 0.81289200 0.31800900 1 Li Li9 1 0.59495600 0.59495600 0.08111800 1 Li Li10 1 0.55289700 0.18710800 0.68199100 1 Li Li11 1 0.40504400 0.40504400 0.91888200 1 Ga Ga12 1 0.48887900 0.81382200 0.81249800 1 Ga Ga13 1 0.81382200 0.48887900 0.81249800 1 Ga Ga14 1 0.51112100 0.18617800 0.18750200 1 Ga Ga15 1 0.39176600 0.39176600 0.41135200 1 Ga Ga16 1 0.60823400 0.60823400 0.58864800 1 Ga Ga17 1 0.18617800 0.51112100 0.18750200 1 N N18 1 0.45528400 0.13737100 0.34314200 1 N N19 1 0.74871900 0.74871900 0.89125100 1 N N20 1 0.50322600 0.14741400 0.85096500 1 N N21 1 0.25128100 0.25128100 0.10874900 1 N N22 1 0.13737100 0.45528400 0.34314200 1 N N23 1 0.54471600 0.86262900 0.65685800 1 N N24 1 0.85258600 0.49677400 0.14903500 1 N N25 1 0.14741400 0.50322600 0.85096500 1 N N26 1 0.71937200 0.71937200 0.43311200 1 N N27 1 0.28062800 0.28062800 0.56688800 1 N N28 1 0.49677400 0.85258600 0.14903500 1 N N29 1 0.86262900 0.54471600 0.65685800 1 " 553875,mp-553875,False,0.01280586400000061,-1.8767761306250008,2003,"# generated using pymatgen data_Zr2SN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64357071 _cell_length_b 3.64357071 _cell_length_c 6.47274600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001289 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SN2 _chemical_formula_sum 'Zr2 S1 N2' _cell_volume 74.41723758 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.66666700 0.33333300 0.29545100 1 Zr Zr1 1 0.33333300 0.66666700 0.70454900 1 S S2 1 0.00000000 0.00000000 0.00000000 1 N N3 1 0.33333300 0.66666700 0.36480500 1 N N4 1 0.66666700 0.33333300 0.63519500 1 " 18940,mp-18940,False,0.0,-2.4809594608333327,2003,"# generated using pymatgen data_Sr2NiMoO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61246145 _cell_length_b 5.65605096 _cell_length_c 9.74635140 _cell_angle_alpha 106.06916514 _cell_angle_beta 73.26622123 _cell_angle_gamma 119.74521058 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2NiMoO6 _chemical_formula_sum 'Sr4 Ni2 Mo2 O12' _cell_volume 253.89091765 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.62499900 0.37500000 0.12500000 1 Sr Sr1 1 0.12499900 0.87500000 0.62500000 1 Sr Sr2 1 0.37500100 0.62500000 0.87500000 1 Sr Sr3 1 0.87500100 0.12500000 0.37500000 1 Ni Ni4 1 0.25000000 0.75000000 0.25000000 1 Ni Ni5 1 0.75000000 0.25000000 0.75000000 1 Mo Mo6 1 0.00000100 0.00000100 0.00000400 1 Mo Mo7 1 0.49999900 0.49999900 0.49999600 1 O O8 1 0.12088400 0.36264400 0.12088100 1 O O9 1 0.62088500 0.86264900 0.62088300 1 O O10 1 0.87911500 0.63735100 0.87911700 1 O O11 1 0.37911600 0.13735600 0.37911900 1 O O12 1 0.15796400 0.35880200 0.64120200 1 O O13 1 0.65796900 0.85880100 0.14120100 1 O O14 1 0.68197700 0.39957900 0.60042100 1 O O15 1 0.18198200 0.89958200 0.10041700 1 O O16 1 0.81802300 0.10042100 0.89957900 1 O O17 1 0.31801800 0.60041800 0.39958300 1 O O18 1 0.34203600 0.14119800 0.85879800 1 O O19 1 0.84203100 0.64119900 0.35879900 1 " 1198230,mp-1198230,False,0.542444362500003,-1.8906725630128203,2003,"# generated using pymatgen data_Ti2C2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.57953315 _cell_length_b 9.57953315 _cell_length_c 9.79925400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 109.56210243 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti2C2O9 _chemical_formula_sum 'Ti8 C8 O36' _cell_volume 847.34695838 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.67584400 0.04083100 0.09704000 1 Ti Ti1 1 0.95916900 0.32415600 0.90296000 1 Ti Ti2 1 0.45916900 0.82415600 0.59704000 1 Ti Ti3 1 0.17584400 0.54083100 0.40296000 1 Ti Ti4 1 0.32415600 0.95916900 0.90296000 1 Ti Ti5 1 0.04083100 0.67584400 0.09704000 1 Ti Ti6 1 0.54083100 0.17584400 0.40296000 1 Ti Ti7 1 0.82415600 0.45916900 0.59704000 1 C C8 1 0.88807400 0.88807400 0.16940600 1 C C9 1 0.11192600 0.11192600 0.83059400 1 C C10 1 0.61192600 0.61192600 0.66940600 1 C C11 1 0.38807400 0.38807400 0.33059400 1 C C12 1 0.81755700 0.81755700 0.03301000 1 C C13 1 0.18244300 0.18244300 0.96699000 1 C C14 1 0.68244300 0.68244300 0.53301000 1 C C15 1 0.31755700 0.31755700 0.46699000 1 O O16 1 0.84194900 0.98741000 0.21668500 1 O O17 1 0.01259000 0.15805100 0.78331500 1 O O18 1 0.51259000 0.65805100 0.71668500 1 O O19 1 0.34194900 0.48741000 0.28331500 1 O O20 1 0.15805100 0.01259000 0.78331500 1 O O21 1 0.98741000 0.84194900 0.21668500 1 O O22 1 0.48741000 0.34194900 0.28331500 1 O O23 1 0.65805100 0.51259000 0.71668500 1 O O24 1 0.72141200 0.86651000 0.98276000 1 O O25 1 0.13349000 0.27858800 0.01724000 1 O O26 1 0.63349000 0.77858800 0.48276000 1 O O27 1 0.22141200 0.36651000 0.51724000 1 O O28 1 0.27858800 0.13349000 0.01724000 1 O O29 1 0.86651000 0.72141200 0.98276000 1 O O30 1 0.36651000 0.22141200 0.51724000 1 O O31 1 0.77858800 0.63349000 0.48276000 1 O O32 1 0.62932600 0.12932600 0.25000000 1 O O33 1 0.87067400 0.37067400 0.75000000 1 O O34 1 0.37067400 0.87067400 0.75000000 1 O O35 1 0.12932600 0.62932600 0.25000000 1 O O36 1 0.50000000 0.00000000 0.00000000 1 O O37 1 0.00000000 0.50000000 0.00000000 1 O O38 1 0.50000000 0.00000000 0.50000000 1 O O39 1 0.00000000 0.50000000 0.50000000 1 O O40 1 0.81507400 0.18492600 0.00000000 1 O O41 1 0.31507400 0.68492600 0.50000000 1 O O42 1 0.18492600 0.81507400 0.00000000 1 O O43 1 0.68492600 0.31507400 0.50000000 1 O O44 1 0.54905300 0.84674600 0.18918200 1 O O45 1 0.15325400 0.45094700 0.81081800 1 O O46 1 0.65325400 0.95094700 0.68918200 1 O O47 1 0.04905300 0.34674600 0.31081800 1 O O48 1 0.45094700 0.15325400 0.81081800 1 O O49 1 0.84674600 0.54905300 0.18918200 1 O O50 1 0.34674600 0.04905300 0.31081800 1 O O51 1 0.95094700 0.65325400 0.68918200 1 " 1193697,mp-1193697,False,0.2844222778869048,-0.2817745686607144,2003,"# generated using pymatgen data_Ge2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.57050013 _cell_length_b 9.88160864 _cell_length_c 10.12488311 _cell_angle_alpha 85.17431627 _cell_angle_beta 65.05576844 _cell_angle_gamma 89.05660739 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ge2S5 _chemical_formula_sum 'Ge8 S20' _cell_volume 774.56527129 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ge Ge0 1 0.88774400 0.77735700 0.98142800 1 Ge Ge1 1 0.11225600 0.22264300 0.01857200 1 Ge Ge2 1 0.61933300 0.49774100 0.17959100 1 Ge Ge3 1 0.38066700 0.50225900 0.82040900 1 Ge Ge4 1 0.80970600 0.69449600 0.35291500 1 Ge Ge5 1 0.19029400 0.30550400 0.64708500 1 Ge Ge6 1 0.47876000 0.83067200 0.26419800 1 Ge Ge7 1 0.52124000 0.16932800 0.73580200 1 S S8 1 0.01591000 0.77995400 0.13616200 1 S S9 1 0.98409000 0.22004600 0.86383800 1 S S10 1 0.73319900 0.47869700 0.34468500 1 S S11 1 0.26680100 0.52130300 0.65531500 1 S S12 1 0.66937000 0.92408300 0.04352100 1 S S13 1 0.33063000 0.07591700 0.95647900 1 S S14 1 0.58049500 0.83005000 0.43713000 1 S S15 1 0.41950500 0.16995000 0.56287000 1 S S16 1 0.38123800 0.62396600 0.25072800 1 S S17 1 0.61876200 0.37603400 0.74927200 1 S S18 1 0.81171500 0.56899100 0.95217600 1 S S19 1 0.18828500 0.43100900 0.04782400 1 S S20 1 0.92075700 0.68993600 0.51299000 1 S S21 1 0.07924300 0.31006400 0.48701000 1 S S22 1 0.08648400 0.84798200 0.76472700 1 S S23 1 0.91351600 0.15201800 0.23527300 1 S S24 1 0.25167500 0.95948900 0.33852400 1 S S25 1 0.74832500 0.04051100 0.66147600 1 S S26 1 0.54167800 0.28977400 0.17062800 1 S S27 1 0.45832200 0.71022600 0.82937200 1 " 21100,mp-21100,False,0.0,-2.341418702380952,2003,"# generated using pymatgen data_CrBPbO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.03593300 _cell_length_b 7.07735300 _cell_length_c 8.21665000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CrBPbO4 _chemical_formula_sum 'Cr4 B4 Pb4 O16' _cell_volume 351.00237574 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.50000000 0.50000000 1 Cr Cr1 1 0.50000000 0.50000000 0.50000000 1 Cr Cr2 1 0.50000000 0.00000000 0.00000000 1 Cr Cr3 1 0.00000000 0.00000000 0.00000000 1 B B4 1 0.25000000 0.77708500 0.73512100 1 B B5 1 0.25000000 0.27708500 0.76487900 1 B B6 1 0.75000000 0.72291500 0.23512100 1 B B7 1 0.75000000 0.22291500 0.26487900 1 Pb Pb8 1 0.25000000 0.56374000 0.13608700 1 Pb Pb9 1 0.75000000 0.43626000 0.86391300 1 Pb Pb10 1 0.25000000 0.06374000 0.36391300 1 Pb Pb11 1 0.75000000 0.93626000 0.63608700 1 O O12 1 0.05047700 0.33080400 0.69475500 1 O O13 1 0.55047700 0.66919600 0.30524500 1 O O14 1 0.44952300 0.83080400 0.80524500 1 O O15 1 0.94952300 0.16919600 0.19475500 1 O O16 1 0.25000000 0.17090600 0.90852600 1 O O17 1 0.75000000 0.32909400 0.40852600 1 O O18 1 0.75000000 0.82909400 0.09147400 1 O O19 1 0.25000000 0.67090600 0.59147400 1 O O20 1 0.25000000 0.89610800 0.11950400 1 O O21 1 0.75000000 0.10389200 0.88049600 1 O O22 1 0.25000000 0.39610800 0.38049600 1 O O23 1 0.75000000 0.60389200 0.61950400 1 O O24 1 0.05047700 0.83080400 0.80524500 1 O O25 1 0.55047700 0.16919600 0.19475500 1 O O26 1 0.44952300 0.33080400 0.69475500 1 O O27 1 0.94952300 0.66919600 0.30524500 1 " 554383,mp-554383,False,0.002517505277778831,-2.9012918359003828,2003,"# generated using pymatgen data_Na2Si2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.89165600 _cell_length_b 8.22514600 _cell_length_c 12.11926200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Si2O5 _chemical_formula_sum 'Na8 Si8 O20' _cell_volume 487.61347443 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.57303300 0.43617300 0.27432500 1 Na Na1 1 0.09738700 0.68822200 0.19035900 1 Na Na2 1 0.07303300 0.06382700 0.77432500 1 Na Na3 1 0.09738700 0.18822200 0.30964100 1 Na Na4 1 0.07303300 0.56382700 0.72567500 1 Na Na5 1 0.57303300 0.93617300 0.22567500 1 Na Na6 1 0.59738700 0.81177800 0.69035900 1 Na Na7 1 0.59738700 0.31177800 0.80964100 1 Si Si8 1 0.52676500 0.94708200 0.93268000 1 Si Si9 1 0.02676500 0.55291800 0.43268000 1 Si Si10 1 0.52676500 0.44708200 0.56732000 1 Si Si11 1 0.63758500 0.10804100 0.47404100 1 Si Si12 1 0.13758500 0.39195900 0.97404100 1 Si Si13 1 0.13758500 0.89195900 0.52595900 1 Si Si14 1 0.02676500 0.05291800 0.06732000 1 Si Si15 1 0.63758500 0.60804100 0.02595900 1 O O16 1 0.19801200 0.97252800 0.96289300 1 O O17 1 0.96451300 0.05513300 0.48621700 1 O O18 1 0.57832600 0.66414800 0.15020700 1 O O19 1 0.07832600 0.83585200 0.65020700 1 O O20 1 0.07832600 0.33585200 0.84979300 1 O O21 1 0.58930900 0.02647700 0.81512700 1 O O22 1 0.08367000 0.25128500 0.06952900 1 O O23 1 0.69801200 0.52747200 0.46289300 1 O O24 1 0.46451300 0.44486700 0.98621700 1 O O25 1 0.08930900 0.47352300 0.31512700 1 O O26 1 0.58367000 0.74871500 0.93047100 1 O O27 1 0.96451300 0.55513300 0.01378300 1 O O28 1 0.69801200 0.02747200 0.03710700 1 O O29 1 0.08367000 0.75128500 0.43047100 1 O O30 1 0.46451300 0.94486700 0.51378300 1 O O31 1 0.58930900 0.52647700 0.68487300 1 O O32 1 0.58367000 0.24871500 0.56952900 1 O O33 1 0.08930900 0.97352300 0.18487300 1 O O34 1 0.57832600 0.16414800 0.34979300 1 O O35 1 0.19801200 0.47252800 0.53710700 1 " 553303,mp-553303,False,0.0,-0.9714943813218392,2003,"# generated using pymatgen data_CsCu3O2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19396556 _cell_length_b 5.19396556 _cell_length_c 5.59190700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999446 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCu3O2 _chemical_formula_sum 'Cs1 Cu3 O2' _cell_volume 130.64377708 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00000000 0.00000000 0.50000000 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Cu Cu2 1 0.00000000 0.50000000 0.00000000 1 Cu Cu3 1 0.50000000 0.00000000 0.00000000 1 O O4 1 0.66666700 0.33333300 0.80366500 1 O O5 1 0.33333300 0.66666700 0.19633500 1 " 582245,mp-582245,False,0.0,-0.5024602384848488,2003,"# generated using pymatgen data_Ce4Al23Ni6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25974503 _cell_length_b 8.25974503 _cell_length_c 18.31018825 _cell_angle_alpha 67.52733959 _cell_angle_beta 67.52733959 _cell_angle_gamma 28.84865871 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4Al23Ni6 _chemical_formula_sum 'Ce4 Al23 Ni6' _cell_volume 553.79666600 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.73487300 0.73487300 0.71774900 1 Ce Ce1 1 0.57023500 0.57023500 0.09269800 1 Ce Ce2 1 0.42976500 0.42976500 0.90730200 1 Ce Ce3 1 0.26512700 0.26512700 0.28225100 1 Al Al4 1 0.85728400 0.85728400 0.35757200 1 Al Al5 1 0.43152200 0.43152200 0.43937700 1 Al Al6 1 0.91785100 0.91785100 0.18679900 1 Al Al7 1 0.46813200 0.46813200 0.28082600 1 Al Al8 1 0.74414700 0.74414700 0.54608100 1 Al Al9 1 0.20289500 0.20289500 0.97844500 1 Al Al10 1 0.91099400 0.91099400 0.77825100 1 Al Al11 1 0.08214900 0.08214900 0.81320100 1 Al Al12 1 0.37685800 0.37685800 0.09594100 1 Al Al13 1 0.39166700 0.39166700 0.66075400 1 Al Al14 1 0.56847800 0.56847800 0.56062300 1 Al Al15 1 0.72322900 0.72322900 0.17741300 1 Al Al16 1 0.25585300 0.25585300 0.45391900 1 Al Al17 1 0.53186800 0.53186800 0.71917400 1 Al Al18 1 0.00000000 0.00000000 0.00000000 1 Al Al19 1 0.08900600 0.08900600 0.22174900 1 Al Al20 1 0.62314200 0.62314200 0.90405900 1 Al Al21 1 0.27677100 0.27677100 0.82258700 1 Al Al22 1 0.79710500 0.79710500 0.02155500 1 Al Al23 1 0.09015200 0.09015200 0.45230700 1 Al Al24 1 0.90984800 0.90984800 0.54769300 1 Al Al25 1 0.14271600 0.14271600 0.64242800 1 Al Al26 1 0.60833300 0.60833300 0.33924600 1 Ni Ni27 1 0.99237100 0.99237100 0.63332900 1 Ni Ni28 1 0.22600900 0.22600900 0.10249400 1 Ni Ni29 1 0.69045500 0.69045500 0.43233900 1 Ni Ni30 1 0.77399100 0.77399100 0.89750600 1 Ni Ni31 1 0.30954500 0.30954500 0.56766100 1 Ni Ni32 1 0.00762900 0.00762900 0.36667100 1 " 559618,mp-559618,False,0.07061724022321325,-1.8354880182655993,2003,"# generated using pymatgen data_NaB(CO2)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69107357 _cell_length_b 6.69107357 _cell_length_c 8.03952800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 102.59700702 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaB(CO2)4 _chemical_formula_sum 'Na2 B2 C8 O16' _cell_volume 351.26914998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.07115000 0.92885000 0.75000000 1 Na Na1 1 0.92885000 0.07115000 0.25000000 1 B B2 1 0.43028000 0.56972000 0.25000000 1 B B3 1 0.56972000 0.43028000 0.75000000 1 C C4 1 0.22330500 0.77669500 0.34551300 1 C C5 1 0.22330500 0.77669500 0.15448700 1 C C6 1 0.77669500 0.22330500 0.65448700 1 C C7 1 0.54564300 0.27059600 0.25000000 1 C C8 1 0.77669500 0.22330500 0.84551300 1 C C9 1 0.72940400 0.45435700 0.25000000 1 C C10 1 0.45435700 0.72940400 0.75000000 1 C C11 1 0.27059600 0.54564300 0.75000000 1 O O12 1 0.12771800 0.87228200 0.06704300 1 O O13 1 0.34151500 0.37479000 0.75000000 1 O O14 1 0.65559600 0.34440400 0.89691700 1 O O15 1 0.12771800 0.87228200 0.43295700 1 O O16 1 0.87228200 0.12771800 0.56704300 1 O O17 1 0.65848500 0.62521000 0.25000000 1 O O18 1 0.34440400 0.65559600 0.10308300 1 O O19 1 0.90838500 0.44121800 0.25000000 1 O O20 1 0.87228200 0.12771800 0.93295700 1 O O21 1 0.09161500 0.55878200 0.75000000 1 O O22 1 0.37479000 0.34151500 0.25000000 1 O O23 1 0.65559600 0.34440400 0.60308300 1 O O24 1 0.55878200 0.09161500 0.25000000 1 O O25 1 0.62521000 0.65848500 0.75000000 1 O O26 1 0.44121800 0.90838500 0.75000000 1 O O27 1 0.34440400 0.65559600 0.39691700 1 " 21072,mp-21072,False,0.11435604223685214,-2.2316467881578945,2003,"# generated using pymatgen data_Ba2Nd2Co4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.84192300 _cell_length_b 7.91899000 _cell_length_c 7.95966900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Nd2Co4O11 _chemical_formula_sum 'Ba2 Nd2 Co4 O11' _cell_volume 242.16616216 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.24277700 1 Ba Ba1 1 0.50000000 0.00000000 0.75722300 1 Nd Nd2 1 0.50000000 0.50000000 0.26722800 1 Nd Nd3 1 0.50000000 0.50000000 0.73277200 1 Co Co4 1 0.00000000 0.75055900 0.50000000 1 Co Co5 1 0.00000000 0.24944100 0.50000000 1 Co Co6 1 0.00000000 0.74076100 0.00000000 1 Co Co7 1 0.00000000 0.25923900 0.00000000 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.00000000 0.00000000 0.50000000 1 O O10 1 0.00000000 0.50000000 0.50000000 1 O O11 1 0.50000000 0.68339700 0.00000000 1 O O12 1 0.50000000 0.31660300 0.00000000 1 O O13 1 0.50000000 0.73230200 0.50000000 1 O O14 1 0.50000000 0.26769800 0.50000000 1 O O15 1 0.00000000 0.70891500 0.23710900 1 O O16 1 0.00000000 0.70891500 0.76289100 1 O O17 1 0.00000000 0.29108500 0.76289100 1 O O18 1 0.00000000 0.29108500 0.23710900 1 " 19716,mp-19716,False,0.0,-0.9875249240000002,2003,"# generated using pymatgen data_Sm3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.95693800 _cell_length_b 4.95693800 _cell_length_c 4.95693800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3InN _chemical_formula_sum 'Sm3 In1 N1' _cell_volume 121.79808519 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.50000000 0.50000000 0.00000000 1 Sm Sm1 1 0.00000000 0.50000000 0.50000000 1 Sm Sm2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 1017466,mp-1017466,False,0.049247349499992765,-2.4506239549195405,2003,"# generated using pymatgen data_SrMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90309100 _cell_length_b 8.62571370 _cell_length_c 7.68546800 _cell_angle_alpha 63.54394851 _cell_angle_beta 89.99659718 _cell_angle_gamma 89.99864260 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrMnO3 _chemical_formula_sum 'Sr4 Mn4 O12' _cell_volume 231.64938296 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.75008900 0.37495200 1 Sr Sr1 1 0.50000000 0.24991100 0.12504600 1 Sr Sr2 1 0.50000000 0.75008900 0.87495900 1 Sr Sr3 1 0.50000000 0.24991100 0.62504300 1 Mn Mn4 1 0.00000100 0.99953700 0.50023100 1 Mn Mn5 1 0.00000100 0.50046400 0.24976900 1 Mn Mn6 1 0.99999900 0.50046600 0.74976700 1 Mn Mn7 1 0.00000000 0.99953200 0.00023400 1 O O8 1 0.50000000 0.50011200 0.74994400 1 O O9 1 0.49999900 0.99989600 0.50005200 1 O O10 1 0.50000100 0.50010400 0.24994700 1 O O11 1 0.49999900 0.99988800 0.00005700 1 O O12 1 0.00000000 0.49982700 0.50009300 1 O O13 1 0.00000000 0.00017300 0.24991700 1 O O14 1 0.00000000 0.49982700 0.00008000 1 O O15 1 0.00000000 0.00017300 0.74990900 1 O O16 1 0.00000000 0.74999800 0.62500100 1 O O17 1 0.00000000 0.24999600 0.37500200 1 O O18 1 0.00000000 0.75000600 0.12499700 1 O O19 1 0.00000000 0.24999900 0.87500000 1 " 21232,mp-21232,False,0.0,-0.7539016399999999,2003,"# generated using pymatgen data_TmInRh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.49205975 _cell_length_b 7.49205975 _cell_length_c 3.89102600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999781 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmInRh _chemical_formula_sum 'Tm3 In3 Rh3' _cell_volume 189.14603371 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.40449000 0.50000000 1 Tm Tm1 1 0.59551000 0.59551000 0.50000000 1 Tm Tm2 1 0.40449000 0.00000000 0.50000000 1 In In3 1 0.25966400 0.25966400 0.00000000 1 In In4 1 0.00000000 0.74033600 0.00000000 1 In In5 1 0.74033600 0.00000000 0.00000000 1 Rh Rh6 1 0.33333300 0.66666700 0.00000000 1 Rh Rh7 1 0.00000000 0.00000000 0.50000000 1 Rh Rh8 1 0.66666700 0.33333300 0.00000000 1 " 1199524,mp-1199524,False,0.7391986094444469,-1.042827370603449,2003,"# generated using pymatgen data_Mn(CO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.27929400 _cell_length_b 6.13827400 _cell_length_c 13.68386500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mn(CO3)2 _chemical_formula_sum 'Mn4 C8 O24' _cell_volume 443.43595062 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.94068200 0.31930700 0.83115200 1 Mn Mn1 1 0.05931800 0.81930700 0.66884800 1 Mn Mn2 1 0.44068200 0.18069300 0.16884800 1 Mn Mn3 1 0.55931800 0.68069300 0.33115200 1 C C4 1 0.90673900 0.79658400 0.88154000 1 C C5 1 0.09326100 0.29658400 0.61846000 1 C C6 1 0.40673900 0.70341600 0.11846000 1 C C7 1 0.59326100 0.20341600 0.38154000 1 C C8 1 0.87293800 0.65241300 0.97515900 1 C C9 1 0.12706200 0.15241300 0.52484100 1 C C10 1 0.37293800 0.84758700 0.02484100 1 C C11 1 0.62706200 0.34758700 0.47515900 1 O O12 1 0.95631200 0.68652700 0.80222900 1 O O13 1 0.04368800 0.18652700 0.69777100 1 O O14 1 0.45631200 0.81347300 0.19777100 1 O O15 1 0.54368800 0.31347300 0.30222900 1 O O16 1 0.86059000 0.44621000 0.95991800 1 O O17 1 0.13941000 0.94621000 0.54008200 1 O O18 1 0.36059000 0.05379000 0.04008200 1 O O19 1 0.63941000 0.55379000 0.45991800 1 O O20 1 0.86278400 0.73866500 0.05677200 1 O O21 1 0.13721600 0.23866500 0.44322800 1 O O22 1 0.36278400 0.76133500 0.94322800 1 O O23 1 0.63721600 0.26133500 0.55677200 1 O O24 1 0.88427000 0.99742800 0.88709000 1 O O25 1 0.11573000 0.49742800 0.61291000 1 O O26 1 0.38427000 0.50257200 0.11291000 1 O O27 1 0.61573000 0.00257200 0.38709000 1 O O28 1 0.36339900 0.32985400 0.86447500 1 O O29 1 0.63660100 0.82985400 0.63552500 1 O O30 1 0.86339900 0.17014600 0.13552500 1 O O31 1 0.13660100 0.67014600 0.36447500 1 O O32 1 0.52416600 0.35054700 0.79497800 1 O O33 1 0.47583400 0.85054700 0.70502200 1 O O34 1 0.02416600 0.14945300 0.20502200 1 O O35 1 0.97583400 0.64945300 0.29497800 1 " 22814,mp-22814,False,0.018666445138888932,-0.5509677938888886,2003,"# generated using pymatgen data_U2Ti3Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85224100 _cell_length_b 6.86643000 _cell_length_c 6.97095314 _cell_angle_alpha 69.34067199 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Ti3Si4 _chemical_formula_sum 'U4 Ti6 Si8' _cell_volume 306.89510763 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.63047000 0.15175600 0.44899100 1 U U1 1 0.13047000 0.84824400 0.05100900 1 U U2 1 0.36953000 0.84824400 0.55100900 1 U U3 1 0.86953000 0.15175600 0.94899100 1 Ti Ti4 1 0.68366400 0.74554700 0.25145100 1 Ti Ti5 1 0.18366400 0.25445300 0.24854900 1 Ti Ti6 1 0.50000000 0.50000000 0.00000000 1 Ti Ti7 1 0.00000000 0.50000000 0.50000000 1 Ti Ti8 1 0.31633600 0.25445300 0.74854900 1 Ti Ti9 1 0.81633600 0.74554700 0.75145100 1 Si Si10 1 0.86625000 0.47610100 0.13924000 1 Si Si11 1 0.36625000 0.52389900 0.36076000 1 Si Si12 1 0.13375000 0.52389900 0.86076000 1 Si Si13 1 0.63375000 0.47610100 0.63924000 1 Si Si14 1 0.53622100 0.91271300 0.88262400 1 Si Si15 1 0.03622100 0.08728700 0.61737600 1 Si Si16 1 0.96377900 0.91271300 0.38262400 1 Si Si17 1 0.46377900 0.08728700 0.11737600 1 " 571384,mp-571384,False,0.2835201255392139,0.09044213700405755,2003,"# generated using pymatgen data_KMnAg3(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.97062583 _cell_length_b 6.97062583 _cell_length_c 8.16055500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999839 _symmetry_Int_Tables_number 1 _chemical_formula_structural KMnAg3(CN)6 _chemical_formula_sum 'K1 Mn1 Ag3 C6 N6' _cell_volume 343.39492892 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.33333300 0.66666700 0.00000000 1 Ag Ag2 1 0.34434000 0.17217000 0.50000000 1 Ag Ag3 1 0.82783000 0.17217000 0.50000000 1 Ag Ag4 1 0.82783000 0.65566000 0.50000000 1 C C5 1 0.33764700 0.01377100 0.28549800 1 C C6 1 0.98622900 0.66235300 0.71450200 1 C C7 1 0.67612400 0.01377100 0.71450200 1 C C8 1 0.33764700 0.32387600 0.71450200 1 C C9 1 0.67612400 0.66235300 0.28549800 1 C C10 1 0.98622900 0.32387600 0.28549800 1 N N11 1 0.32909700 0.40980200 0.83573900 1 N N12 1 0.08070500 0.40980200 0.16426100 1 N N13 1 0.32909700 0.91929500 0.16426100 1 N N14 1 0.08070500 0.67090300 0.83573900 1 N N15 1 0.59019800 0.91929500 0.83573900 1 N N16 1 0.59019800 0.67090300 0.16426100 1 " 11734,mp-11734,False,0.0041708850000024,-2.8673137648333338,2003,"# generated using pymatgen data_Sr2MgReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.64253675 _cell_length_b 5.64253675 _cell_length_c 5.64253675 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2MgReO6 _chemical_formula_sum 'Sr2 Mg1 Re1 O6' _cell_volume 127.03055381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.75000000 0.75000000 1 Sr Sr1 1 0.25000000 0.25000000 0.25000000 1 Mg Mg2 1 0.50000000 0.50000000 0.50000000 1 Re Re3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.75760900 0.24239100 0.75760900 1 O O5 1 0.75760900 0.24239100 0.24239100 1 O O6 1 0.24239100 0.75760900 0.75760900 1 O O7 1 0.24239100 0.75760900 0.24239100 1 O O8 1 0.24239100 0.24239100 0.75760900 1 O O9 1 0.75760900 0.75760900 0.24239100 1 " 571445,mp-571445,False,0.0,-1.4308327387239583,2003,"# generated using pymatgen data_HfHg3(SeCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72784700 _cell_length_b 6.75491700 _cell_length_c 13.47936417 _cell_angle_alpha 88.22248004 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural HfHg3(SeCl3)2 _chemical_formula_sum 'Hf2 Hg6 Se4 Cl12' _cell_volume 703.29723392 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.00000000 0.50000000 0.00000000 1 Hf Hf1 1 0.50000000 0.50000000 0.50000000 1 Hg Hg2 1 0.29523700 0.00624000 0.73846200 1 Hg Hg3 1 0.00000000 0.00000000 0.50000000 1 Hg Hg4 1 0.79523700 0.99376000 0.76153800 1 Hg Hg5 1 0.70476300 0.99376000 0.26153800 1 Hg Hg6 1 0.20476300 0.00624000 0.23846200 1 Hg Hg7 1 0.50000000 0.00000000 0.00000000 1 Se Se8 1 0.96304500 0.18012100 0.33094200 1 Se Se9 1 0.03695500 0.81987900 0.66905800 1 Se Se10 1 0.53695500 0.18012100 0.83094200 1 Se Se11 1 0.46304500 0.81987900 0.16905800 1 Cl Cl12 1 0.14835500 0.80589700 0.94224200 1 Cl Cl13 1 0.64835500 0.19410300 0.55775800 1 Cl Cl14 1 0.27463200 0.36394600 0.06525600 1 Cl Cl15 1 0.22536800 0.36394600 0.56525600 1 Cl Cl16 1 0.55040900 0.64750600 0.66225300 1 Cl Cl17 1 0.94959100 0.64750600 0.16225300 1 Cl Cl18 1 0.44959100 0.35249400 0.33774700 1 Cl Cl19 1 0.72536800 0.63605400 0.93474400 1 Cl Cl20 1 0.35164500 0.80589700 0.44224200 1 Cl Cl21 1 0.05040900 0.35249400 0.83774700 1 Cl Cl22 1 0.85164500 0.19410300 0.05775800 1 Cl Cl23 1 0.77463200 0.63605400 0.43474400 1 " 1191770,mp-1191770,False,0.4586998219318277,-2.182880936818182,2003,"# generated using pymatgen data_UNi(OF2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76630472 _cell_length_b 6.76630472 _cell_length_c 7.96011203 _cell_angle_alpha 83.75789856 _cell_angle_beta 83.75789856 _cell_angle_gamma 59.67290182 _symmetry_Int_Tables_number 1 _chemical_formula_structural UNi(OF2)3 _chemical_formula_sum 'U2 Ni2 O6 F12' _cell_volume 312.08526951 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.56662100 0.43337900 0.75000000 1 U U1 1 0.43337900 0.56662100 0.25000000 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.00000000 0.50000000 1 O O4 1 0.81105500 0.81756400 0.05881300 1 O O5 1 0.18243600 0.18894500 0.44118700 1 O O6 1 0.18894500 0.18243600 0.94118700 1 O O7 1 0.81756400 0.81105500 0.55881300 1 O O8 1 0.83985300 0.16014700 0.75000000 1 O O9 1 0.16014700 0.83985300 0.25000000 1 F F10 1 0.19780700 0.59505500 0.83871900 1 F F11 1 0.40494500 0.80219300 0.66128100 1 F F12 1 0.80219300 0.40494500 0.16128100 1 F F13 1 0.59505500 0.19780700 0.33871900 1 F F14 1 0.81737200 0.55165800 0.79759800 1 F F15 1 0.44834200 0.18262800 0.70240200 1 F F16 1 0.18262800 0.44834200 0.20240200 1 F F17 1 0.55165800 0.81737200 0.29759800 1 F F18 1 0.70313000 0.45398800 0.49481000 1 F F19 1 0.54601200 0.29687000 0.00519000 1 F F20 1 0.29687000 0.54601200 0.50519000 1 F F21 1 0.45398800 0.70313000 0.99481000 1 " 571541,mp-571541,False,0.0,-0.5960488734166673,2003,"# generated using pymatgen data_Sr8In4Cu3N5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.55337843 _cell_length_b 11.55337843 _cell_length_c 11.55337843 _cell_angle_alpha 160.76820619 _cell_angle_beta 114.68736195 _cell_angle_gamma 68.78550619 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr8In4Cu3N5 _chemical_formula_sum 'Sr8 In4 Cu3 N5' _cell_volume 458.81287361 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.56268900 0.71090100 0.85178800 1 Sr Sr1 1 0.74942300 0.90163800 0.84778600 1 Sr Sr2 1 0.43731100 0.28909900 0.14821200 1 Sr Sr3 1 0.85911400 0.71090100 0.14821200 1 Sr Sr4 1 0.14088600 0.28909900 0.85178800 1 Sr Sr5 1 0.25057700 0.09836200 0.15221400 1 Sr Sr6 1 0.05385200 0.90163800 0.15221400 1 Sr Sr7 1 0.94614800 0.09836200 0.84778600 1 In In8 1 0.64774500 0.50000000 0.14774500 1 In In9 1 0.35225500 0.50000000 0.85225500 1 In In10 1 0.41607200 0.91607200 0.50000000 1 In In11 1 0.58392800 0.08392800 0.50000000 1 Cu Cu12 1 0.19242200 0.69242200 0.50000000 1 Cu Cu13 1 0.80757800 0.30757800 0.50000000 1 Cu Cu14 1 0.00000000 0.50000000 0.50000000 1 N N15 1 0.34563300 0.69429700 0.65133600 1 N N16 1 0.95703900 0.30570300 0.65133600 1 N N17 1 0.04296100 0.69429700 0.34866400 1 N N18 1 0.00000000 0.00000000 0.00000000 1 N N19 1 0.65436700 0.30570300 0.34866400 1 " 10348,mp-10348,False,0.00021913524999206402,-3.4718164693333335,2003,"# generated using pymatgen data_LaSc3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.31632776 _cell_length_b 6.31632776 _cell_length_c 6.31632834 _cell_angle_alpha 103.21937806 _cell_angle_beta 103.21937806 _cell_angle_gamma 103.21937412 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSc3(BO3)4 _chemical_formula_sum 'La1 Sc3 B4 O12' _cell_volume 228.08076223 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.50000000 0.50000000 0.50000000 1 Sc Sc1 1 0.50000000 0.04814000 0.95186000 1 Sc Sc2 1 0.95186000 0.50000000 0.04814000 1 Sc Sc3 1 0.04814000 0.95186000 0.50000000 1 B B4 1 0.00000000 0.00000000 0.00000000 1 B B5 1 0.00000000 0.45008000 0.54992000 1 B B6 1 0.54992000 0.00000000 0.45008000 1 B B7 1 0.45008000 0.54992000 0.00000000 1 O O8 1 0.00000000 0.85964900 0.14035100 1 O O9 1 0.59032900 0.40967100 0.00000000 1 O O10 1 0.40967100 0.00000000 0.59032900 1 O O11 1 0.00000000 0.59032900 0.40967100 1 O O12 1 0.29790400 0.52981800 0.12567300 1 O O13 1 0.52981800 0.12567300 0.29790400 1 O O14 1 0.12567300 0.29790400 0.52981800 1 O O15 1 0.47018200 0.70209600 0.87432700 1 O O16 1 0.70209600 0.87432700 0.47018200 1 O O17 1 0.87432700 0.47018200 0.70209600 1 O O18 1 0.85964900 0.14035100 0.00000000 1 O O19 1 0.14035100 0.00000000 0.85964900 1 " 1193331,mp-1193331,False,0.0,-1.7200396343472906,2003,"# generated using pymatgen data_CsHoSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37266100 _cell_length_b 6.72488300 _cell_length_c 17.81103300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsHoSiS4 _chemical_formula_sum 'Cs4 Ho4 Si4 S16' _cell_volume 763.29893693 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50326900 0.49187700 0.96824700 1 Cs Cs1 1 0.99673100 0.50812300 0.46824700 1 Cs Cs2 1 0.00326900 0.00812300 0.03175300 1 Cs Cs3 1 0.49673100 0.99187700 0.53175300 1 Ho Ho4 1 0.29187700 0.48059600 0.22821200 1 Ho Ho5 1 0.20812300 0.51940400 0.72821200 1 Ho Ho6 1 0.79187700 0.01940400 0.77178800 1 Ho Ho7 1 0.70812300 0.98059600 0.27178800 1 Si Si8 1 0.78997000 0.51777100 0.16749200 1 Si Si9 1 0.71003000 0.48222900 0.66749200 1 Si Si10 1 0.28997000 0.98222900 0.83250800 1 Si Si11 1 0.21003000 0.01777100 0.33250800 1 S S12 1 0.05547600 0.51282300 0.09616500 1 S S13 1 0.44452400 0.48717700 0.59616500 1 S S14 1 0.55547600 0.98717700 0.90383500 1 S S15 1 0.94452400 0.01282300 0.40383500 1 S S16 1 0.60749300 0.42666300 0.77966000 1 S S17 1 0.89250700 0.57333700 0.27966000 1 S S18 1 0.10749300 0.07333700 0.22034000 1 S S19 1 0.39250700 0.92666300 0.72034000 1 S S20 1 0.56742500 0.75057200 0.14719700 1 S S21 1 0.93257500 0.24942800 0.64719700 1 S S22 1 0.06742500 0.74942800 0.85280300 1 S S23 1 0.43257500 0.25057200 0.35280300 1 S S24 1 0.60221000 0.25390200 0.15604100 1 S S25 1 0.89779000 0.74609800 0.65604100 1 S S26 1 0.10221000 0.24609800 0.84395900 1 S S27 1 0.39779000 0.75390200 0.34395900 1 " 569128,mp-569128,False,0.0,-0.0402289531249993,2003,"# generated using pymatgen data_SiB3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.17498188 _cell_length_b 8.17498188 _cell_length_c 8.17498188 _cell_angle_alpha 135.25511237 _cell_angle_beta 118.33303389 _cell_angle_gamma 79.34796494 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiB3 _chemical_formula_sum 'Si8 B24' _cell_volume 328.14503279 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.48066200 0.81387100 0.79453300 1 Si Si1 1 0.98066200 0.18612900 0.66679000 1 Si Si2 1 0.15446200 0.15667500 0.00221200 1 Si Si3 1 0.01933800 0.81387100 0.33321000 1 Si Si4 1 0.51933800 0.18612900 0.20546700 1 Si Si5 1 0.34553800 0.34775000 0.00221200 1 Si Si6 1 0.65446200 0.65225000 0.99778800 1 Si Si7 1 0.84553800 0.84332500 0.99778800 1 B B8 1 0.57424900 0.29772100 0.72347200 1 B B9 1 0.49818400 0.89026100 0.61326400 1 B B10 1 0.99818400 0.38492000 0.60792300 1 B B11 1 0.50181600 0.10973900 0.38673600 1 B B12 1 0.42575100 0.70227900 0.27652800 1 B B13 1 0.72300300 0.10973900 0.60792300 1 B B14 1 0.67658600 0.15673800 0.83014100 1 B B15 1 0.82341400 0.65355500 0.48015200 1 B B16 1 0.17658600 0.34644500 0.51984800 1 B B17 1 0.07424900 0.35077700 0.27652800 1 B B18 1 0.77699700 0.38492000 0.38673600 1 B B19 1 0.67340300 0.84326200 0.51984800 1 B B20 1 0.32341400 0.84326200 0.16985900 1 B B21 1 0.27699700 0.89026100 0.39207700 1 B B22 1 0.93088900 0.20258700 0.27169800 1 B B23 1 0.56911100 0.84080900 0.27169800 1 B B24 1 0.17340300 0.65355500 0.83014100 1 B B25 1 0.00181600 0.61508000 0.39207700 1 B B26 1 0.32659700 0.15673800 0.48015200 1 B B27 1 0.06911100 0.79741300 0.72830200 1 B B28 1 0.43088900 0.15919100 0.72830200 1 B B29 1 0.22300300 0.61508000 0.61326400 1 B B30 1 0.92575100 0.64922300 0.72347200 1 B B31 1 0.82659700 0.34644500 0.16985900 1 " 572287,mp-572287,False,0.1194196628846047,-1.702804655324934,2003,"# generated using pymatgen data_Cs4V2S4O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.98696500 _cell_length_b 12.66180100 _cell_length_c 13.58315500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4V2S4O3 _chemical_formula_sum 'Cs16 V8 S16 O12' _cell_volume 1545.64299683 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.14230000 0.44206900 1 Cs Cs1 1 0.75000000 0.85014500 0.58719500 1 Cs Cs2 1 0.75000000 0.49042800 0.66519400 1 Cs Cs3 1 0.75000000 0.64985500 0.08719500 1 Cs Cs4 1 0.25000000 0.35014500 0.91280500 1 Cs Cs5 1 0.25000000 0.99042800 0.83480600 1 Cs Cs6 1 0.75000000 0.35770000 0.94206900 1 Cs Cs7 1 0.25000000 0.50957200 0.33480600 1 Cs Cs8 1 0.75000000 0.06497300 0.83631800 1 Cs Cs9 1 0.25000000 0.93502700 0.16368200 1 Cs Cs10 1 0.25000000 0.64230000 0.05793100 1 Cs Cs11 1 0.75000000 0.00957200 0.16519400 1 Cs Cs12 1 0.25000000 0.14985500 0.41280500 1 Cs Cs13 1 0.75000000 0.43502700 0.33631800 1 Cs Cs14 1 0.25000000 0.56497300 0.66368200 1 Cs Cs15 1 0.25000000 0.85770000 0.55793100 1 V V16 1 0.44563800 0.25164600 0.16630400 1 V V17 1 0.94563800 0.75164600 0.33369600 1 V V18 1 0.44563800 0.24835400 0.66630400 1 V V19 1 0.05436200 0.25164600 0.16630400 1 V V20 1 0.05436200 0.24835400 0.66630400 1 V V21 1 0.55436200 0.75164600 0.33369600 1 V V22 1 0.94563800 0.74835400 0.83369600 1 V V23 1 0.55436200 0.74835400 0.83369600 1 S S24 1 0.50678200 0.91766700 0.36342100 1 S S25 1 0.00678200 0.08233300 0.63657900 1 S S26 1 0.49321800 0.41766700 0.13657900 1 S S27 1 0.48624900 0.15696100 0.03498400 1 S S28 1 0.98624900 0.65696100 0.46501600 1 S S29 1 0.48624900 0.34303900 0.53498400 1 S S30 1 0.00678200 0.41766700 0.13657900 1 S S31 1 0.51375100 0.65696100 0.46501600 1 S S32 1 0.99321800 0.91766700 0.36342100 1 S S33 1 0.98624900 0.84303900 0.96501600 1 S S34 1 0.49321800 0.08233300 0.63657900 1 S S35 1 0.99321800 0.58233300 0.86342100 1 S S36 1 0.01375100 0.15696100 0.03498400 1 S S37 1 0.51375100 0.84303900 0.96501600 1 S S38 1 0.01375100 0.34303900 0.53498400 1 S S39 1 0.50678200 0.58233300 0.86342100 1 O O40 1 0.25000000 0.23704300 0.20217500 1 O O41 1 0.04994000 0.79188300 0.73985500 1 O O42 1 0.45006000 0.70811700 0.23985500 1 O O43 1 0.54994000 0.20811700 0.26014500 1 O O44 1 0.45006000 0.79188300 0.73985500 1 O O45 1 0.04994000 0.70811700 0.23985500 1 O O46 1 0.75000000 0.76295700 0.79782500 1 O O47 1 0.95006000 0.20811700 0.26014500 1 O O48 1 0.25000000 0.26295700 0.70217500 1 O O49 1 0.75000000 0.73704300 0.29782500 1 O O50 1 0.54994000 0.29188300 0.76014500 1 O O51 1 0.95006000 0.29188300 0.76014500 1 " 572409,mp-572409,False,0.12719467759259384,-1.2397293058333336,2003,"# generated using pymatgen data_Ga2RhC4Cl7O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.03503600 _cell_length_b 10.04579198 _cell_length_c 10.61042009 _cell_angle_alpha 76.40843371 _cell_angle_beta 76.82887702 _cell_angle_gamma 65.69231284 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2RhC4Cl7O4 _chemical_formula_sum 'Ga4 Rh2 C8 Cl14 O8' _cell_volume 937.07262954 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.80497600 0.16690900 0.17583100 1 Ga Ga1 1 0.56701500 0.70406300 0.57780100 1 Ga Ga2 1 0.19502400 0.83309100 0.82416900 1 Ga Ga3 1 0.43298500 0.29593700 0.42219900 1 Rh Rh4 1 0.00000000 0.50000000 0.50000000 1 Rh Rh5 1 0.50000000 0.00000000 0.00000000 1 C C6 1 0.00782000 0.69451900 0.48804300 1 C C7 1 0.97128000 0.47151800 0.69206600 1 C C8 1 0.36090000 0.20659200 0.98124700 1 C C9 1 0.64353900 0.05979000 0.86555400 1 C C10 1 0.02872000 0.52848200 0.30793400 1 C C11 1 0.99218000 0.30548100 0.51195700 1 C C12 1 0.35646100 0.94021000 0.13444600 1 C C13 1 0.63910000 0.79340800 0.01875300 1 Cl Cl14 1 0.65562400 0.80899700 0.67878100 1 Cl Cl15 1 0.34437600 0.19100300 0.32121900 1 Cl Cl16 1 0.38216200 0.52833400 0.34383600 1 Cl Cl17 1 0.63545200 0.74332300 0.36671800 1 Cl Cl18 1 0.88480900 0.93557300 0.15586300 1 Cl Cl19 1 0.36454800 0.25667700 0.63328200 1 Cl Cl20 1 0.31229000 0.82950900 0.60196000 1 Cl Cl21 1 0.68771000 0.17049100 0.39804000 1 Cl Cl22 1 0.02380500 0.75365200 0.82403600 1 Cl Cl23 1 0.11519100 0.06442700 0.84413700 1 Cl Cl24 1 0.35962500 0.68678500 0.94716500 1 Cl Cl25 1 0.64037500 0.31321500 0.05283500 1 Cl Cl26 1 0.97619500 0.24634800 0.17596400 1 Cl Cl27 1 0.61783800 0.47166600 0.65616400 1 O O28 1 0.98716800 0.19182700 0.52190000 1 O O29 1 0.28085500 0.32736900 0.96811200 1 O O30 1 0.72568900 0.09581900 0.78623500 1 O O31 1 0.27431100 0.90418100 0.21376500 1 O O32 1 0.01283200 0.80817300 0.47810000 1 O O33 1 0.71914500 0.67263100 0.03188800 1 O O34 1 0.95445300 0.45203100 0.80408400 1 O O35 1 0.04554700 0.54796900 0.19591600 1 " 1191688,mp-1191688,False,1.0527438720454532,0.2264706331818183,2003,"# generated using pymatgen data_Hg3(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.54359000 _cell_length_b 8.14805400 _cell_length_c 12.67804400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3(NCl3)2 _chemical_formula_sum 'Hg6 N4 Cl12' _cell_volume 572.66053666 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.50000000 0.34913800 0.12909000 1 Hg Hg1 1 0.50000000 0.65086200 0.87091000 1 Hg Hg2 1 0.00000000 0.34913800 0.37091000 1 Hg Hg3 1 0.00000000 0.65086200 0.62909000 1 Hg Hg4 1 0.50000000 0.00000000 0.50000000 1 Hg Hg5 1 0.00000000 0.00000000 0.00000000 1 N N6 1 0.50000000 0.82701600 0.37170300 1 N N7 1 0.50000000 0.17298400 0.62829700 1 N N8 1 0.00000000 0.82701600 0.12829700 1 N N9 1 0.00000000 0.17298400 0.87170300 1 Cl Cl10 1 0.50000000 0.05507800 0.13616300 1 Cl Cl11 1 0.50000000 0.94492200 0.86383700 1 Cl Cl12 1 0.00000000 0.05507800 0.36383700 1 Cl Cl13 1 0.00000000 0.94492200 0.63616300 1 Cl Cl14 1 0.50000000 0.64180400 0.12388300 1 Cl Cl15 1 0.50000000 0.35819600 0.87611700 1 Cl Cl16 1 0.00000000 0.64180400 0.37611700 1 Cl Cl17 1 0.00000000 0.35819600 0.62388300 1 Cl Cl18 1 0.50000000 0.33977200 0.37562100 1 Cl Cl19 1 0.50000000 0.66022800 0.62437900 1 Cl Cl20 1 0.00000000 0.33977200 0.12437900 1 Cl Cl21 1 0.00000000 0.66022800 0.87562100 1 " 559737,mp-559737,False,0.038307484545453185,-3.7282810952272736,2003,"# generated using pymatgen data_Rb2Tb3AlF16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.81081370 _cell_length_b 7.81081370 _cell_length_c 12.76574600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999745 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Tb3AlF16 _chemical_formula_sum 'Rb4 Tb6 Al2 F32' _cell_volume 674.48050334 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33333300 0.66666700 0.43579200 1 Rb Rb1 1 0.66666700 0.33333300 0.56420800 1 Rb Rb2 1 0.66666700 0.33333300 0.93579200 1 Rb Rb3 1 0.33333300 0.66666700 0.06420800 1 Tb Tb4 1 0.16718000 0.83282000 0.75000000 1 Tb Tb5 1 0.83282000 0.16718000 0.25000000 1 Tb Tb6 1 0.16718000 0.33435900 0.75000000 1 Tb Tb7 1 0.33435900 0.16718000 0.25000000 1 Tb Tb8 1 0.66564100 0.83282000 0.75000000 1 Tb Tb9 1 0.83282000 0.66564100 0.25000000 1 Al Al10 1 0.00000000 0.00000000 0.00000000 1 Al Al11 1 0.00000000 0.00000000 0.50000000 1 F F12 1 0.18268600 0.81731400 0.25000000 1 F F13 1 0.54992400 0.09984800 0.15430900 1 F F14 1 0.09984800 0.54992400 0.65430900 1 F F15 1 0.22423400 0.11211700 0.07985200 1 F F16 1 0.22423400 0.11211700 0.42014800 1 F F17 1 0.18268600 0.36537300 0.25000000 1 F F18 1 0.45007600 0.90015200 0.65430900 1 F F19 1 0.54992400 0.45007600 0.34569100 1 F F20 1 0.11211700 0.22423400 0.57985200 1 F F21 1 0.77576600 0.88788300 0.57985200 1 F F22 1 0.81731400 0.18268600 0.75000000 1 F F23 1 0.88788300 0.11211700 0.42014800 1 F F24 1 0.54992400 0.09984800 0.34569100 1 F F25 1 0.90015200 0.45007600 0.34569100 1 F F26 1 0.11211700 0.88788300 0.57985200 1 F F27 1 0.11211700 0.88788300 0.92014800 1 F F28 1 0.63462700 0.81731400 0.25000000 1 F F29 1 0.90015200 0.45007600 0.15430900 1 F F30 1 0.77576600 0.88788300 0.92014800 1 F F31 1 0.11211700 0.22423400 0.92014800 1 F F32 1 0.45007600 0.54992400 0.84569100 1 F F33 1 0.88788300 0.77576600 0.07985200 1 F F34 1 0.09984800 0.54992400 0.84569100 1 F F35 1 0.45007600 0.90015200 0.84569100 1 F F36 1 0.45007600 0.54992400 0.65430900 1 F F37 1 0.36537300 0.18268600 0.75000000 1 F F38 1 0.88788300 0.11211700 0.07985200 1 F F39 1 0.54992400 0.45007600 0.15430900 1 F F40 1 0.81731400 0.63462700 0.75000000 1 F F41 1 0.00000000 0.00000000 0.75000000 1 F F42 1 0.88788300 0.77576600 0.42014800 1 F F43 1 0.00000000 0.00000000 0.25000000 1 " 6289,mp-6289,False,0.0,-2.8945133637179485,2003,"# generated using pymatgen data_Ba2Ti(GeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.84839800 _cell_length_b 8.84839800 _cell_length_c 5.48720300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Ti(GeO4)2 _chemical_formula_sum 'Ba4 Ti2 Ge4 O16' _cell_volume 429.61587921 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.82814500 0.32814500 0.01554400 1 Ba Ba1 1 0.32814500 0.17185500 0.01554400 1 Ba Ba2 1 0.17185500 0.67185500 0.01554400 1 Ba Ba3 1 0.67185500 0.82814500 0.01554400 1 Ti Ti4 1 0.00000000 0.00000000 0.45359400 1 Ti Ti5 1 0.50000000 0.50000000 0.45359400 1 Ge Ge6 1 0.63229900 0.13229900 0.49148800 1 Ge Ge7 1 0.13229900 0.36770100 0.49148800 1 Ge Ge8 1 0.36770100 0.86770100 0.49148800 1 Ge Ge9 1 0.86770100 0.63229900 0.49148800 1 O O10 1 0.00000000 0.00000000 0.76363800 1 O O11 1 0.50000000 0.50000000 0.76363800 1 O O12 1 0.87190600 0.62809400 0.80627700 1 O O13 1 0.12809400 0.37190600 0.80627700 1 O O14 1 0.08085300 0.19851200 0.34133400 1 O O15 1 0.69851200 0.58085300 0.34133400 1 O O16 1 0.30148800 0.41914700 0.34133400 1 O O17 1 0.50000000 0.00000000 0.35403400 1 O O18 1 0.80148800 0.08085300 0.34133400 1 O O19 1 0.19851200 0.91914700 0.34133400 1 O O20 1 0.58085300 0.30148800 0.34133400 1 O O21 1 0.41914700 0.69851200 0.34133400 1 O O22 1 0.91914700 0.80148800 0.34133400 1 O O23 1 0.00000000 0.50000000 0.35403400 1 O O24 1 0.62809400 0.12809400 0.80627700 1 O O25 1 0.37190600 0.87190600 0.80627700 1 " 1193465,mp-1193465,False,1.1441170837142867,-0.7351124348750006,2003,"# generated using pymatgen data_UC3S(NO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46924557 _cell_length_b 8.46924557 _cell_length_c 9.71800977 _cell_angle_alpha 99.24771969 _cell_angle_beta 99.24771969 _cell_angle_gamma 108.59638733 _symmetry_Int_Tables_number 1 _chemical_formula_structural UC3S(NO4)2 _chemical_formula_sum 'U2 C6 S2 N4 O16' _cell_volume 635.11598093 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.16655500 0.83344500 0.25000000 1 U U1 1 0.83344500 0.16655500 0.75000000 1 C C2 1 0.52821900 0.92297000 0.47746800 1 C C3 1 0.07703000 0.47178100 0.02253200 1 C C4 1 0.47178100 0.07703000 0.52253200 1 C C5 1 0.92297000 0.52821900 0.97746800 1 C C6 1 0.89742100 0.10257900 0.25000000 1 C C7 1 0.10257900 0.89742100 0.75000000 1 S S8 1 0.78011500 0.21988500 0.25000000 1 S S9 1 0.21988500 0.78011500 0.75000000 1 N N10 1 0.98357400 0.01642600 0.25000000 1 N N11 1 0.01642600 0.98357400 0.75000000 1 N N12 1 0.52240900 0.47759100 0.25000000 1 N N13 1 0.47759100 0.52240900 0.75000000 1 O O14 1 0.33204700 0.07064400 0.44814900 1 O O15 1 0.92935600 0.66795300 0.05185100 1 O O16 1 0.66795300 0.92935600 0.55185100 1 O O17 1 0.07064400 0.33204700 0.94814900 1 O O18 1 0.42898000 0.80853500 0.37182300 1 O O19 1 0.19146500 0.57102000 0.12817700 1 O O20 1 0.57102000 0.19146500 0.62817700 1 O O21 1 0.80853500 0.42898000 0.87182300 1 O O22 1 0.05266000 0.72157500 0.36696600 1 O O23 1 0.27842500 0.94734000 0.13303400 1 O O24 1 0.94734000 0.27842500 0.63303400 1 O O25 1 0.72157500 0.05266000 0.86696600 1 O O26 1 0.27575700 0.42652300 0.46190900 1 O O27 1 0.57347700 0.72424300 0.03809100 1 O O28 1 0.72424300 0.57347700 0.53809100 1 O O29 1 0.42652300 0.27575700 0.96190900 1 " 1199723,mp-1199723,False,0.0,-0.49778137285714236,2003,"# generated using pymatgen data_Ce4In21Pd10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.04161643 _cell_length_b 12.04161643 _cell_length_c 17.59147592 _cell_angle_alpha 56.02368859 _cell_angle_beta 56.02368859 _cell_angle_gamma 21.20183363 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce4In21Pd10 _chemical_formula_sum 'Ce4 In21 Pd10' _cell_volume 758.88959655 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.22925600 0.22925600 0.67494500 1 Ce Ce1 1 0.77074400 0.77074400 0.32505500 1 Ce Ce2 1 0.87756100 0.87756100 0.83347900 1 Ce Ce3 1 0.12243900 0.12243900 0.16652100 1 In In4 1 0.50000000 0.50000000 0.00000000 1 In In5 1 0.11617400 0.11617400 0.94749500 1 In In6 1 0.88382600 0.88382600 0.05250500 1 In In7 1 0.45762500 0.45762500 0.86771900 1 In In8 1 0.54237500 0.54237500 0.13228100 1 In In9 1 0.06508900 0.06508900 0.70190400 1 In In10 1 0.93491100 0.93491100 0.29809600 1 In In11 1 0.36861600 0.36861600 0.70099000 1 In In12 1 0.63138400 0.63138400 0.29901000 1 In In13 1 0.98958500 0.98958500 0.59160500 1 In In14 1 0.01041500 0.01041500 0.40839500 1 In In15 1 0.74893600 0.74893600 0.79270100 1 In In16 1 0.25106400 0.25106400 0.20729900 1 In In17 1 0.61611700 0.61611700 0.79513300 1 In In18 1 0.38388300 0.38388300 0.20486700 1 In In19 1 0.60242600 0.60242600 0.50393700 1 In In20 1 0.39757400 0.39757400 0.49606300 1 In In21 1 0.20236200 0.20236200 0.49335700 1 In In22 1 0.79763800 0.79763800 0.50664300 1 In In23 1 0.70099400 0.70099400 0.00111800 1 In In24 1 0.29900600 0.29900600 0.99888200 1 Pd Pd25 1 0.24922500 0.24922500 0.88587500 1 Pd Pd26 1 0.75077500 0.75077500 0.11412500 1 Pd Pd27 1 0.02426300 0.02426300 0.88910700 1 Pd Pd28 1 0.97573700 0.97573700 0.11089300 1 Pd Pd29 1 0.65402800 0.65402800 0.61308400 1 Pd Pd30 1 0.34597200 0.34597200 0.38691600 1 Pd Pd31 1 0.86359500 0.86359500 0.60673800 1 Pd Pd32 1 0.13640500 0.13640500 0.39326200 1 Pd Pd33 1 0.49482400 0.49482400 0.68689900 1 Pd Pd34 1 0.50517600 0.50517600 0.31310100 1 " 574426,mp-574426,False,0.0,-1.5763526016603808,2003,"# generated using pymatgen data_CsCeCdSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.39333794 _cell_length_b 8.39333794 _cell_length_c 11.56323600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.27857603 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCeCdSe3 _chemical_formula_sum 'Cs2 Ce2 Cd2 Se6' _cell_volume 416.15435637 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74243100 0.25756900 0.25000000 1 Cs Cs1 1 0.25756900 0.74243100 0.75000000 1 Ce Ce2 1 0.00000000 0.00000000 0.00000000 1 Ce Ce3 1 0.00000000 0.00000000 0.50000000 1 Cd Cd4 1 0.46066000 0.53934000 0.25000000 1 Cd Cd5 1 0.53934000 0.46066000 0.75000000 1 Se Se6 1 0.05968700 0.94031300 0.25000000 1 Se Se7 1 0.37956400 0.62043600 0.44739300 1 Se Se8 1 0.62043600 0.37956400 0.94739300 1 Se Se9 1 0.62043600 0.37956400 0.55260700 1 Se Se10 1 0.37956400 0.62043600 0.05260700 1 Se Se11 1 0.94031300 0.05968700 0.75000000 1 " 19847,mp-19847,False,0.0,-1.0908164889999994,2003,"# generated using pymatgen data_Tm3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.73135400 _cell_length_b 4.73135400 _cell_length_c 4.73135400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm3InN _chemical_formula_sum 'Tm3 In1 N1' _cell_volume 105.91472174 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.50000000 0.50000000 0.00000000 1 Tm Tm1 1 0.00000000 0.50000000 0.50000000 1 Tm Tm2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 574472,mp-574472,False,0.0,-1.4529300908270468,2003,"# generated using pymatgen data_CsCeHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41171999 _cell_length_b 8.41171999 _cell_length_c 11.44475600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.21279753 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCeHgSe3 _chemical_formula_sum 'Cs2 Ce2 Hg2 Se6' _cell_volume 414.49539039 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74346500 0.25653500 0.25000000 1 Cs Cs1 1 0.25653500 0.74346500 0.75000000 1 Ce Ce2 1 0.00000000 0.00000000 0.00000000 1 Ce Ce3 1 0.00000000 0.00000000 0.50000000 1 Hg Hg4 1 0.45728800 0.54271200 0.25000000 1 Hg Hg5 1 0.54271200 0.45728800 0.75000000 1 Se Se6 1 0.93884600 0.06115400 0.75000000 1 Se Se7 1 0.37887100 0.62112900 0.45251000 1 Se Se8 1 0.37887100 0.62112900 0.04749000 1 Se Se9 1 0.06115400 0.93884600 0.25000000 1 Se Se10 1 0.62112900 0.37887100 0.95251000 1 Se Se11 1 0.62112900 0.37887100 0.54749000 1 " 5808,mp-5808,False,0.0,-1.6136438968750002,2003,"# generated using pymatgen data_RbNdTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.99239758 _cell_length_b 8.99239758 _cell_length_c 8.99239767 _cell_angle_alpha 29.99724593 _cell_angle_beta 29.99724593 _cell_angle_gamma 29.99724596 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNdTe2 _chemical_formula_sum 'Rb1 Nd1 Te2' _cell_volume 160.99754580 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Nd Nd1 1 0.00000000 0.00000000 0.00000000 1 Te Te2 1 0.26504700 0.26504700 0.26504700 1 Te Te3 1 0.73495300 0.73495300 0.73495300 1 " 1193540,mp-1193540,False,0.02499854894231568,-1.7568808353846164,2003,"# generated using pymatgen data_V2CuH3O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.23358300 _cell_length_b 5.38373264 _cell_length_c 10.45799055 _cell_angle_alpha 99.45212188 _cell_angle_beta 100.65304751 _cell_angle_gamma 102.16231608 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CuH3O7 _chemical_formula_sum 'V4 Cu2 H6 O14' _cell_volume 276.68516622 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.18224700 0.07471400 0.66968000 1 V V1 1 0.81775300 0.92528600 0.33032000 1 V V2 1 0.63928200 0.66630400 0.71772400 1 V V3 1 0.36071800 0.33369600 0.28227600 1 Cu Cu4 1 0.50000000 0.50000000 0.00000000 1 Cu Cu5 1 0.00000000 0.50000000 0.50000000 1 H H6 1 0.71388100 0.15497500 0.58696400 1 H H7 1 0.28611900 0.84502500 0.41303600 1 H H8 1 0.90149100 0.28273900 0.05708900 1 H H9 1 0.09850900 0.71726100 0.94291100 1 H H10 1 0.68275700 0.10403200 0.93292700 1 H H11 1 0.31724300 0.89596800 0.06707300 1 O O12 1 0.72239800 0.64861700 0.88269800 1 O O13 1 0.27760200 0.35138300 0.11730200 1 O O14 1 0.49844700 0.92947700 0.70454500 1 O O15 1 0.50155300 0.07052300 0.29545500 1 O O16 1 0.42048700 0.37745100 0.62473700 1 O O17 1 0.57951300 0.62254900 0.37526300 1 O O18 1 0.93922900 0.71492700 0.65543100 1 O O19 1 0.06077100 0.28507300 0.34456900 1 O O20 1 0.15860400 0.21537300 0.81791200 1 O O21 1 0.84139600 0.78462700 0.18208800 1 O O22 1 0.87057700 0.16141000 0.54707600 1 O O23 1 0.12942300 0.83859000 0.45292400 1 O O24 1 0.70575200 0.22609100 0.01734500 1 O O25 1 0.29424800 0.77390900 0.98265400 1 " 1193564,mp-1193564,False,0.0,-0.3567953442307694,2003,"# generated using pymatgen data_Tb(Al5Fe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75520989 _cell_length_b 6.75520989 _cell_length_c 8.98706300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 97.19621096 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(Al5Fe)2 _chemical_formula_sum 'Tb2 Al20 Fe4' _cell_volume 406.87498845 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.87400700 0.12599300 0.75000000 1 Tb Tb1 1 0.12599300 0.87400700 0.25000000 1 Al Al2 1 0.41710300 0.13700700 0.75000000 1 Al Al3 1 0.13700700 0.41710300 0.25000000 1 Al Al4 1 0.58289700 0.86299300 0.25000000 1 Al Al5 1 0.86299300 0.58289700 0.75000000 1 Al Al6 1 0.51973300 0.78085600 0.75000000 1 Al Al7 1 0.78085600 0.51973300 0.25000000 1 Al Al8 1 0.48026700 0.21914400 0.25000000 1 Al Al9 1 0.21914400 0.48026700 0.75000000 1 Al Al10 1 0.84407600 0.15592400 0.40226600 1 Al Al11 1 0.15592400 0.84407600 0.59773400 1 Al Al12 1 0.84407600 0.15592400 0.09773400 1 Al Al13 1 0.15592400 0.84407600 0.90226600 1 Al Al14 1 0.62649400 0.37350600 0.95492300 1 Al Al15 1 0.37350600 0.62649400 0.04507700 1 Al Al16 1 0.62649400 0.37350600 0.54507700 1 Al Al17 1 0.37350600 0.62649400 0.45492300 1 Al Al18 1 0.77059000 0.77058900 0.00000000 1 Al Al19 1 0.77059000 0.77058900 0.50000000 1 Al Al20 1 0.22941000 0.22941000 0.00000000 1 Al Al21 1 0.22941000 0.22941000 0.50000000 1 Fe Fe22 1 0.50000000 0.00000000 0.00000000 1 Fe Fe23 1 0.00000000 0.50000000 0.00000000 1 Fe Fe24 1 0.50000000 0.00000000 0.50000000 1 Fe Fe25 1 0.00000000 0.50000000 0.50000000 1 " 580215,mp-580215,False,0.0,-0.4813326037499994,2003,"# generated using pymatgen data_CeGa6Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45501100 _cell_length_b 4.45501100 _cell_length_c 7.89451800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeGa6Pd _chemical_formula_sum 'Ce1 Ga6 Pd1' _cell_volume 156.68346985 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Ga Ga1 1 0.50000000 0.50000000 0.15200400 1 Ga Ga2 1 0.00000000 0.50000000 0.67353500 1 Ga Ga3 1 0.50000000 0.50000000 0.84799600 1 Ga Ga4 1 0.50000000 0.00000000 0.67353500 1 Ga Ga5 1 0.00000000 0.50000000 0.32646500 1 Ga Ga6 1 0.50000000 0.00000000 0.32646500 1 Pd Pd7 1 0.00000000 0.00000000 0.50000000 1 " 1076923,mp-1076923,False,5.1463825624999995,5.1463825624999995,2003,"# generated using pymatgen data_Ta _symmetry_space_group_name_H-M 'P 1' _cell_length_a 22.69856500 _cell_length_b 22.69856500 _cell_length_c 2.40405800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ta _chemical_formula_sum Ta4 _cell_volume 1238.63042980 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ta Ta0 1 0.31863200 0.81863200 0.00000000 1 Ta Ta1 1 0.68136800 0.18136800 0.00000000 1 Ta Ta2 1 0.81863200 0.68136800 0.00000000 1 Ta Ta3 1 0.18136800 0.31863200 0.00000000 1 " 559668,mp-559668,False,0.0,-0.996721088648707,2003,"# generated using pymatgen data_Cs2CdBi2S5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.23018700 _cell_length_b 16.09265200 _cell_length_c 18.76976400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CdBi2S5 _chemical_formula_sum 'Cs8 Cd4 Bi8 S20' _cell_volume 1277.75031947 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.99336600 0.62698100 1 Cs Cs1 1 0.75000000 0.53483900 0.38751400 1 Cs Cs2 1 0.25000000 0.46516100 0.61248600 1 Cs Cs3 1 0.25000000 0.96516100 0.88751400 1 Cs Cs4 1 0.25000000 0.00663400 0.37301900 1 Cs Cs5 1 0.25000000 0.50663400 0.12698100 1 Cs Cs6 1 0.75000000 0.49336600 0.87301900 1 Cs Cs7 1 0.75000000 0.03483900 0.11248600 1 Cd Cd8 1 0.25000000 0.71148700 0.85445600 1 Cd Cd9 1 0.75000000 0.28851300 0.14554400 1 Cd Cd10 1 0.75000000 0.78851300 0.35445600 1 Cd Cd11 1 0.25000000 0.21148700 0.64554400 1 Bi Bi12 1 0.25000000 0.25508000 0.98174200 1 Bi Bi13 1 0.75000000 0.20794300 0.80462200 1 Bi Bi14 1 0.25000000 0.29205700 0.30462200 1 Bi Bi15 1 0.25000000 0.75508000 0.51825800 1 Bi Bi16 1 0.75000000 0.24492000 0.48174200 1 Bi Bi17 1 0.25000000 0.79205700 0.19537800 1 Bi Bi18 1 0.75000000 0.70794300 0.69537800 1 Bi Bi19 1 0.75000000 0.74492000 0.01825800 1 S S20 1 0.25000000 0.63774100 0.97582600 1 S S21 1 0.25000000 0.13774100 0.52417400 1 S S22 1 0.75000000 0.63923800 0.56153200 1 S S23 1 0.75000000 0.18290600 0.35289400 1 S S24 1 0.25000000 0.36076200 0.43846800 1 S S25 1 0.75000000 0.36225900 0.02417400 1 S S26 1 0.25000000 0.81709400 0.64710600 1 S S27 1 0.25000000 0.70036100 0.33828200 1 S S28 1 0.75000000 0.89365900 0.24896800 1 S S29 1 0.75000000 0.39365900 0.25103200 1 S S30 1 0.25000000 0.10634100 0.75103200 1 S S31 1 0.75000000 0.79963900 0.83828200 1 S S32 1 0.25000000 0.86076200 0.06153200 1 S S33 1 0.25000000 0.60634100 0.74896800 1 S S34 1 0.75000000 0.29963900 0.66171800 1 S S35 1 0.75000000 0.13923800 0.93846800 1 S S36 1 0.75000000 0.68290600 0.14710600 1 S S37 1 0.25000000 0.20036100 0.16171800 1 S S38 1 0.25000000 0.31709400 0.85289400 1 S S39 1 0.75000000 0.86225900 0.47582600 1 " 31763,mp-31763,False,0.0,-2.555037708500001,2003,"# generated using pymatgen data_Ca2FeReO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.47567263 _cell_length_b 9.61815277 _cell_length_c 9.62404715 _cell_angle_alpha 73.00760879 _cell_angle_beta 90.31092841 _cell_angle_gamma 90.24286824 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2FeReO6 _chemical_formula_sum 'Ca8 Fe4 Re4 O24' _cell_volume 484.72203946 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.01347300 0.15450700 0.09330900 1 Ca Ca1 1 0.01426200 0.65366100 0.59373700 1 Ca Ca2 1 0.48562800 0.40610100 0.84632100 1 Ca Ca3 1 0.48613700 0.90723600 0.34546100 1 Ca Ca4 1 0.98573400 0.84626200 0.90628600 1 Ca Ca5 1 0.98655100 0.34556500 0.40666400 1 Ca Ca6 1 0.51384100 0.59273000 0.15455000 1 Ca Ca7 1 0.51436300 0.09393200 0.65367300 1 Fe Fe8 1 0.00001100 0.74999200 0.25000300 1 Fe Fe9 1 0.50000100 0.74999800 0.75000300 1 Fe Fe10 1 0.00001100 0.25000200 0.74999500 1 Fe Fe11 1 0.49999300 0.25000500 0.24999900 1 Re Re12 1 0.49925000 0.99910100 0.99978300 1 Re Re13 1 0.50075000 0.50090300 0.50022900 1 Re Re14 1 0.99987000 0.50118900 0.99999100 1 Re Re15 1 0.00009600 0.99880200 0.49998300 1 O O16 1 0.09770500 0.63845800 0.10620100 1 O O17 1 0.09900800 0.13861800 0.60488300 1 O O18 1 0.40130200 0.39498400 0.36137400 1 O O19 1 0.40241700 0.89387000 0.86161700 1 O O20 1 0.90094200 0.36135200 0.89508300 1 O O21 1 0.90233800 0.86156800 0.39379700 1 O O22 1 0.59762200 0.60617600 0.63843100 1 O O23 1 0.59868200 0.10499200 0.13859700 1 O O24 1 0.78789000 0.56985500 0.38374300 1 O O25 1 0.78877200 0.06871600 0.88466500 1 O O26 1 0.71179700 0.61629200 0.93041900 1 O O27 1 0.71183400 0.11538800 0.43130100 1 O O28 1 0.21115400 0.43126900 0.61536600 1 O O29 1 0.21219300 0.93017700 0.11623900 1 O O30 1 0.28820800 0.38458400 0.06870900 1 O O31 1 0.28816400 0.88372900 0.56956900 1 O O32 1 0.32176500 0.16754300 0.88556600 1 O O33 1 0.32105300 0.66761700 0.38593700 1 O O34 1 0.17876700 0.61462300 0.83233500 1 O O35 1 0.17867000 0.11405200 0.33234500 1 O O36 1 0.82131800 0.38593000 0.16767000 1 O O37 1 0.82123300 0.88538900 0.66764400 1 O O38 1 0.67893600 0.83240800 0.11406400 1 O O39 1 0.67825900 0.33242900 0.61446100 1 " 11147,mp-11147,False,0.0,-1.3261172150981804,2003,"# generated using pymatgen data_Na5CuSO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.57735100 _cell_length_b 4.57735100 _cell_length_c 8.20725100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5CuSO2 _chemical_formula_sum 'Na5 Cu1 S1 O2' _cell_volume 171.95948984 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.50000000 1 Na Na1 1 0.00000000 0.50000000 0.73924600 1 Na Na2 1 0.50000000 0.00000000 0.26075400 1 Na Na3 1 0.00000000 0.50000000 0.26075400 1 Na Na4 1 0.50000000 0.00000000 0.73924600 1 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1 S S6 1 0.50000000 0.50000000 0.50000000 1 O O7 1 0.00000000 0.00000000 0.22057300 1 O O8 1 0.00000000 0.00000000 0.77942700 1 " 11011,mp-11011,False,0.003224253333335092,-1.2401110445833332,2003,"# generated using pymatgen data_RbNdTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96795900 _cell_length_b 6.96795900 _cell_length_c 9.32863900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbNdTe4 _chemical_formula_sum 'Rb2 Nd2 Te8' _cell_volume 452.92830311 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.00000000 1 Rb Rb1 1 0.00000000 0.00000000 0.00000000 1 Nd Nd2 1 0.50000000 0.50000000 0.50000000 1 Nd Nd3 1 0.00000000 0.00000000 0.50000000 1 Te Te4 1 0.35620100 0.85620100 0.29501300 1 Te Te5 1 0.14379900 0.35620100 0.29501300 1 Te Te6 1 0.85620100 0.64379900 0.29501300 1 Te Te7 1 0.35620100 0.14379900 0.70498700 1 Te Te8 1 0.64379900 0.85620100 0.70498700 1 Te Te9 1 0.64379900 0.14379900 0.29501300 1 Te Te10 1 0.85620100 0.35620100 0.70498700 1 Te Te11 1 0.14379900 0.64379900 0.70498700 1 " 11151,mp-11151,False,0.0,-1.5374111710129315,2003,"# generated using pymatgen data_NaPrTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.19288313 _cell_length_b 9.19288313 _cell_length_c 9.19288313 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPrTe2 _chemical_formula_sum 'Na4 Pr4 Te8' _cell_volume 549.33872978 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.12500000 0.62500000 0.12500000 1 Na Na1 1 0.12500000 0.12500000 0.62500000 1 Na Na2 1 0.62500000 0.12500000 0.12500000 1 Na Na3 1 0.12500000 0.12500000 0.12500000 1 Pr Pr4 1 0.62500000 0.12500000 0.62500000 1 Pr Pr5 1 0.62500000 0.62500000 0.62500000 1 Pr Pr6 1 0.12500000 0.62500000 0.62500000 1 Pr Pr7 1 0.62500000 0.62500000 0.12500000 1 Te Te8 1 0.37783100 0.86650600 0.37783100 1 Te Te9 1 0.87216900 0.38349400 0.87216900 1 Te Te10 1 0.87216900 0.87216900 0.38349400 1 Te Te11 1 0.87216900 0.87216900 0.87216900 1 Te Te12 1 0.86650600 0.37783100 0.37783100 1 Te Te13 1 0.37783100 0.37783100 0.86650600 1 Te Te14 1 0.37783100 0.37783100 0.37783100 1 Te Te15 1 0.38349400 0.87216900 0.87216900 1 " 11639,mp-11639,False,0.0,-1.197045077395833,2003,"# generated using pymatgen data_Rb2GeS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73421984 _cell_length_b 7.73421984 _cell_length_c 9.91373784 _cell_angle_alpha 58.68392875 _cell_angle_beta 58.68392875 _cell_angle_gamma 53.95887580 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2GeS3 _chemical_formula_sum 'Rb4 Ge2 S6' _cell_volume 389.51196744 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.08353300 0.08353300 0.63253300 1 Rb Rb1 1 0.91646700 0.91646700 0.36746700 1 Rb Rb2 1 0.68861900 0.68861900 0.18498000 1 Rb Rb3 1 0.31138100 0.31138100 0.81502000 1 Ge Ge4 1 0.38090800 0.38090800 0.18215000 1 Ge Ge5 1 0.61909200 0.61909200 0.81785000 1 S S6 1 0.61432300 0.61432300 0.60195300 1 S S7 1 0.38567700 0.38567700 0.39804700 1 S S8 1 0.79310800 0.79310800 0.77657900 1 S S9 1 0.74193000 0.25807000 0.00000000 1 S S10 1 0.25807000 0.74193000 0.00000000 1 S S11 1 0.20689200 0.20689200 0.22342100 1 " 11641,mp-11641,False,0.0,-0.8430785343824405,2003,"# generated using pymatgen data_Ag2SeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.58941069 _cell_length_b 7.07717802 _cell_length_c 6.45798591 _cell_angle_alpha 78.63422780 _cell_angle_beta 53.87997827 _cell_angle_gamma 47.48579393 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ag2SeO4 _chemical_formula_sum 'Ag4 Se2 O8' _cell_volume 219.98707909 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.19839200 0.80160800 0.19839200 1 Ag Ag1 1 0.80160800 0.19839200 0.80160800 1 Ag Ag2 1 0.05160800 0.44839200 0.05160800 1 Ag Ag3 1 0.44839200 0.05160800 0.44839200 1 Se Se4 1 0.50000000 0.50000000 0.50000000 1 Se Se5 1 0.75000000 0.75000000 0.75000000 1 O O6 1 0.35532300 0.49425600 0.82187600 1 O O7 1 0.32854400 0.82187600 0.49425600 1 O O8 1 0.82187600 0.32854400 0.35532300 1 O O9 1 0.49425600 0.35532300 0.32854400 1 O O10 1 0.89467700 0.75574400 0.42812400 1 O O11 1 0.92145600 0.42812400 0.75574400 1 O O12 1 0.75574400 0.89467700 0.92145600 1 O O13 1 0.42812400 0.92145600 0.89467700 1 " 24240,mp-24240,False,0.08574724392857203,-0.45775925228571374,2003,"# generated using pymatgen data_K3B12H12I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06628335 _cell_length_b 7.06628335 _cell_length_c 7.06628344 _cell_angle_alpha 93.83155968 _cell_angle_beta 93.83155968 _cell_angle_gamma 93.83155785 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3B12H12I _chemical_formula_sum 'K3 B12 H12 I1' _cell_volume 350.35890996 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 K K1 1 0.00000000 0.50000000 0.50000000 1 K K2 1 0.50000000 0.00000000 0.50000000 1 B B3 1 0.12092300 0.84200100 0.12092300 1 B B4 1 0.87907700 0.15799900 0.87907700 1 B B5 1 0.15799900 0.87907700 0.87907700 1 B B6 1 0.87907700 0.87907700 0.15799900 1 B B7 1 0.06081400 0.06081400 0.23282900 1 B B8 1 0.23282900 0.06081400 0.06081400 1 B B9 1 0.06081400 0.23282900 0.06081400 1 B B10 1 0.93918600 0.76717100 0.93918600 1 B B11 1 0.93918600 0.93918600 0.76717100 1 B B12 1 0.76717100 0.93918600 0.93918600 1 B B13 1 0.12092300 0.12092300 0.84200100 1 B B14 1 0.84200100 0.12092300 0.12092300 1 H H15 1 0.79225500 0.79225500 0.26977800 1 H H16 1 0.26977800 0.79225500 0.79225500 1 H H17 1 0.79225500 0.26977800 0.79225500 1 H H18 1 0.20774500 0.73022200 0.20774500 1 H H19 1 0.89559500 0.89559500 0.60174400 1 H H20 1 0.60174400 0.89559500 0.89559500 1 H H21 1 0.89559500 0.60174400 0.89559500 1 H H22 1 0.10440500 0.39825600 0.10440500 1 H H23 1 0.10440500 0.10440500 0.39825600 1 H H24 1 0.39825600 0.10440500 0.10440500 1 H H25 1 0.20774500 0.20774500 0.73022200 1 H H26 1 0.73022200 0.20774500 0.20774500 1 I I27 1 0.50000000 0.50000000 0.50000000 1 " 19245,mp-19245,False,0.1099242132665843,-2.7307744470862074,2003,"# generated using pymatgen data_BaLaMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.96469600 _cell_length_b 3.96469600 _cell_length_c 7.93105200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaLaMn2O6 _chemical_formula_sum 'Ba1 La1 Mn2 O6' _cell_volume 124.66673417 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 La La1 1 0.00000000 0.00000000 0.50000000 1 Mn Mn2 1 0.50000100 0.50000100 0.74785100 1 Mn Mn3 1 0.50000100 0.50000100 0.25214900 1 O O4 1 0.00000000 0.50000100 0.72827000 1 O O5 1 0.50000100 0.00000000 0.72827000 1 O O6 1 0.00000000 0.50000100 0.27173100 1 O O7 1 0.50000100 0.00000000 0.27173100 1 O O8 1 0.50000100 0.50000100 0.00000000 1 O O9 1 0.50000100 0.50000100 0.50000000 1 " 11644,mp-11644,False,0.0,-0.011612940555555321,2003,"# generated using pymatgen data_Li2Ca _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17350040 _cell_length_b 6.17350040 _cell_length_c 6.17350040 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2Ca _chemical_formula_sum 'Li4 Ca2' _cell_volume 166.37169647 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.12500000 0.12500000 0.62500000 1 Li Li1 1 0.12500000 0.62500000 0.12500000 1 Li Li2 1 0.12500000 0.12500000 0.12500000 1 Li Li3 1 0.62500000 0.12500000 0.12500000 1 Ca Ca4 1 0.75000000 0.75000000 0.75000000 1 Ca Ca5 1 0.50000000 0.50000000 0.50000000 1 " 567398,mp-567398,False,0.0,-0.827455889722222,2003,"# generated using pymatgen data_Sr3MgGeN4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.99256900 _cell_length_b 9.69183100 _cell_length_c 10.41232900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3MgGeN4 _chemical_formula_sum 'Sr12 Mg4 Ge4 N16' _cell_volume 604.73730201 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.75000000 0.40727800 0.00000000 1 Sr Sr1 1 0.11257800 0.90971100 0.84685200 1 Sr Sr2 1 0.38742200 0.59028900 0.34685200 1 Sr Sr3 1 0.88742200 0.09028900 0.15314800 1 Sr Sr4 1 0.88742200 0.40971100 0.34685200 1 Sr Sr5 1 0.75000000 0.09272200 0.50000000 1 Sr Sr6 1 0.38742200 0.90971100 0.15314800 1 Sr Sr7 1 0.61257800 0.40971100 0.65314800 1 Sr Sr8 1 0.25000000 0.59272200 0.00000000 1 Sr Sr9 1 0.11257800 0.59028900 0.65314800 1 Sr Sr10 1 0.61257800 0.09028900 0.84685200 1 Sr Sr11 1 0.25000000 0.90727800 0.50000000 1 Mg Mg12 1 0.15695900 0.25000000 0.75000000 1 Mg Mg13 1 0.84304100 0.75000000 0.25000000 1 Mg Mg14 1 0.34304100 0.25000000 0.25000000 1 Mg Mg15 1 0.65695900 0.75000000 0.75000000 1 Ge Ge16 1 0.75000000 0.76841200 0.50000000 1 Ge Ge17 1 0.75000000 0.73158800 0.00000000 1 Ge Ge18 1 0.25000000 0.26841200 0.00000000 1 Ge Ge19 1 0.25000000 0.23158800 0.50000000 1 N N20 1 0.98560200 0.66358300 0.41612700 1 N N21 1 0.38327100 0.37221000 0.86355100 1 N N22 1 0.88327100 0.87221000 0.63644900 1 N N23 1 0.01439800 0.16358300 0.91612700 1 N N24 1 0.48560200 0.16358300 0.08387300 1 N N25 1 0.48560200 0.33641700 0.41612700 1 N N26 1 0.98560200 0.83641700 0.08387300 1 N N27 1 0.01439800 0.33641700 0.58387300 1 N N28 1 0.88327100 0.62779000 0.86355100 1 N N29 1 0.51439800 0.66358300 0.58387300 1 N N30 1 0.61672900 0.62779000 0.13644900 1 N N31 1 0.38327100 0.12779000 0.63644900 1 N N32 1 0.61672900 0.87221000 0.36355100 1 N N33 1 0.11672900 0.37221000 0.13644900 1 N N34 1 0.11672900 0.12779000 0.36355100 1 N N35 1 0.51439800 0.83641700 0.91612700 1 " 567378,mp-567378,False,0.001319888750000331,-0.8395659646428574,2003,"# generated using pymatgen data_Ba5P9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.44393751 _cell_length_b 10.92576555 _cell_length_c 9.45378323 _cell_angle_alpha 74.87705651 _cell_angle_beta 57.95076461 _cell_angle_gamma 47.17217887 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5P9 _chemical_formula_sum 'Ba10 P18' _cell_volume 788.62027476 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.62228700 0.01113700 0.35049200 1 Ba Ba1 1 0.83919700 0.66080300 0.66080300 1 Ba Ba2 1 0.23886300 0.62771300 0.23391600 1 Ba Ba3 1 0.01608400 0.35049200 0.01113700 1 Ba Ba4 1 0.09973700 0.68209700 0.86812200 1 Ba Ba5 1 0.58919700 0.41080300 0.41080300 1 Ba Ba6 1 0.56790300 0.15026300 0.89995500 1 Ba Ba7 1 0.38187800 0.89995500 0.15026300 1 Ba Ba8 1 0.35004500 0.86812200 0.68209700 1 Ba Ba9 1 0.89950800 0.23391600 0.62771300 1 P P10 1 0.53157900 0.61411100 0.89175400 1 P P11 1 0.02536200 0.53179100 0.24810600 1 P P12 1 0.75286000 0.76747900 0.03648200 1 P P13 1 0.97409800 0.02590200 0.02590200 1 P P14 1 0.71820900 0.22463800 0.05525800 1 P P15 1 0.22409800 0.27590200 0.27590200 1 P P16 1 0.44317800 0.03648200 0.76747900 1 P P17 1 0.00189400 0.05525800 0.22463800 1 P P18 1 0.19474200 0.24810600 0.53179100 1 P P19 1 0.25642800 0.39127300 0.54495100 1 P P20 1 0.35824600 0.28744400 0.71842100 1 P P21 1 0.21351800 0.80682200 0.49714000 1 P P22 1 0.96255600 0.89175400 0.61411100 1 P P23 1 0.63588900 0.71842100 0.28744400 1 P P24 1 0.48252100 0.49714000 0.80682200 1 P P25 1 0.70504900 0.44265200 0.99357200 1 P P26 1 0.80734800 0.54495100 0.39127300 1 P P27 1 0.85872700 0.99357200 0.44265200 1 " 567371,mp-567371,False,0.0,-0.721822190222222,2003,"# generated using pymatgen data_Sr3Li4(GeN3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.93188610 _cell_length_b 5.93188610 _cell_length_c 6.36369640 _cell_angle_alpha 89.32241500 _cell_angle_beta 89.32241500 _cell_angle_gamma 117.00545955 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Li4(GeN3)2 _chemical_formula_sum 'Sr3 Li4 Ge2 N6' _cell_volume 199.45437781 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.81051400 0.18948600 0.50000000 1 Sr Sr1 1 0.18948600 0.81051400 0.50000000 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 Li Li3 1 0.45799000 0.81653700 0.11825800 1 Li Li4 1 0.54201000 0.18346300 0.88174200 1 Li Li5 1 0.18346300 0.54201000 0.88174200 1 Li Li6 1 0.81653700 0.45799000 0.11825800 1 Ge Ge7 1 0.38770900 0.38770900 0.32058700 1 Ge Ge8 1 0.61229100 0.61229100 0.67941300 1 N N9 1 0.86060300 0.54948400 0.80111600 1 N N10 1 0.13939700 0.45051600 0.19888400 1 N N11 1 0.69948200 0.69948200 0.36827200 1 N N12 1 0.30051800 0.30051800 0.63172800 1 N N13 1 0.54948400 0.86060300 0.80111600 1 N N14 1 0.45051600 0.13939700 0.19888400 1 " 1194478,mp-1194478,False,0.023213149285715495,-0.4095246660139575,2003,"# generated using pymatgen data_CsP2H3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95606100 _cell_length_b 13.22020200 _cell_length_c 6.67377701 _cell_angle_alpha 90.00000000 _cell_angle_beta 106.19171772 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsP2H3N _chemical_formula_sum 'Cs4 P8 H12 N4' _cell_volume 589.38010450 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.76531300 0.62062000 0.31160300 1 Cs Cs1 1 0.23468700 0.12062000 0.18839700 1 Cs Cs2 1 0.23468700 0.37938000 0.68839700 1 Cs Cs3 1 0.76531300 0.87938000 0.81160300 1 P P4 1 0.20694600 0.52374800 0.14324300 1 P P5 1 0.79305400 0.02374800 0.35675700 1 P P6 1 0.79305400 0.47625200 0.85675700 1 P P7 1 0.20694600 0.97625200 0.64324300 1 P P8 1 0.99928300 0.89873300 0.38887000 1 P P9 1 0.00071700 0.39873300 0.11113000 1 P P10 1 0.00071700 0.10126700 0.61113000 1 P P11 1 0.99928300 0.60126700 0.88887000 1 H H12 1 0.32149400 0.76424800 0.14184300 1 H H13 1 0.67850600 0.26424800 0.35815700 1 H H14 1 0.67850600 0.23575200 0.85815700 1 H H15 1 0.32149400 0.73575200 0.64184300 1 H H16 1 0.35358400 0.85398300 0.98584100 1 H H17 1 0.64641600 0.35398300 0.51415900 1 H H18 1 0.64641600 0.14601700 0.01415900 1 H H19 1 0.35358400 0.64601700 0.48584100 1 H H20 1 0.48441800 0.85332300 0.23151100 1 H H21 1 0.51558200 0.35332300 0.26848900 1 H H22 1 0.51558200 0.14667700 0.76848900 1 H H23 1 0.48441800 0.64667700 0.73151100 1 N N24 1 0.42930200 0.80712200 0.10567600 1 N N25 1 0.57069800 0.30712200 0.39432400 1 N N26 1 0.57069800 0.19287800 0.89432400 1 N N27 1 0.42930200 0.69287800 0.60567600 1 " 551243,mp-551243,False,0.0,-2.1841239299999997,2003,"# generated using pymatgen data_BaBiIO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89432793 _cell_length_b 7.89432793 _cell_length_c 5.92634600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 133.97804292 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBiIO2 _chemical_formula_sum 'Ba2 Bi2 I2 O4' _cell_volume 265.77374667 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.60132200 0.39867800 0.75000000 1 Ba Ba1 1 0.39867800 0.60132200 0.25000000 1 Bi Bi2 1 0.06725700 0.93274300 0.25000000 1 Bi Bi3 1 0.93274300 0.06725700 0.75000000 1 I I4 1 0.25199000 0.74801000 0.75000000 1 I I5 1 0.74801000 0.25199000 0.25000000 1 O O6 1 0.77643200 0.77643200 0.50000000 1 O O7 1 0.22356800 0.22356800 0.50000000 1 O O8 1 0.22356800 0.22356800 0.00000000 1 O O9 1 0.77643200 0.77643200 0.00000000 1 " 543024,mp-543024,False,0.0,-1.2746292728735635,2003,"# generated using pymatgen data_Cs2Pd(IBr2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66044595 _cell_length_b 7.66044595 _cell_length_c 7.66044595 _cell_angle_alpha 110.81030956 _cell_angle_beta 110.81030956 _cell_angle_gamma 106.82501141 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Pd(IBr2)2 _chemical_formula_sum 'Cs2 Pd1 I2 Br4' _cell_volume 345.50073740 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.25000000 0.50000000 1 Cs Cs1 1 0.25000000 0.75000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.34238700 0.34238700 0.00000000 1 I I4 1 0.65761300 0.65761300 0.00000000 1 Br Br5 1 0.20181200 0.20181200 0.40362400 1 Br Br6 1 0.20181200 0.79818800 0.00000000 1 Br Br7 1 0.79818800 0.20181200 0.00000000 1 Br Br8 1 0.79818800 0.79818800 0.59637600 1 " 1195149,mp-1195149,False,0.14318388307017482,-0.3814399586842107,2003,"# generated using pymatgen data_H8Pt(N4O)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63312192 _cell_length_b 8.29164368 _cell_length_c 8.46178702 _cell_angle_alpha 82.92452384 _cell_angle_beta 66.18359278 _cell_angle_gamma 68.11566444 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8Pt(N4O)2 _chemical_formula_sum 'H16 Pt2 N16 O4' _cell_volume 394.87673826 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.94219300 0.64218000 0.18094000 1 H H1 1 0.05780700 0.35782000 0.81906000 1 H H2 1 0.81060800 0.64938300 0.39667900 1 H H3 1 0.18939200 0.35061700 0.60332100 1 H H4 1 0.09812400 0.58881400 0.30935600 1 H H5 1 0.90187600 0.41118600 0.69064400 1 H H6 1 0.66845800 0.31601500 0.17259400 1 H H7 1 0.33154200 0.68398500 0.82740600 1 H H8 1 0.52979300 0.48186600 0.32030500 1 H H9 1 0.47020700 0.51813400 0.67969500 1 H H10 1 0.71446600 0.50577100 0.11589000 1 H H11 1 0.28553400 0.49422900 0.88411000 1 H H12 1 0.34325200 0.24143000 0.01150000 1 H H13 1 0.65674800 0.75857000 0.98850000 1 H H14 1 0.70807100 0.25254400 0.56127700 1 H H15 1 0.29192900 0.74745600 0.43872300 1 Pt Pt16 1 0.97556900 0.32723400 0.28144900 1 Pt Pt17 1 0.02443100 0.67276600 0.71855100 1 N N18 1 0.97159300 0.08040100 0.28055700 1 N N19 1 0.02840700 0.91959900 0.71944300 1 N N20 1 0.11564100 0.97588400 0.16456000 1 N N21 1 0.88435900 0.02411600 0.83544000 1 N N22 1 0.24681800 0.86429000 0.06130000 1 N N23 1 0.75318200 0.13571000 0.93870000 1 N N24 1 0.27244500 0.23902900 0.34311900 1 N N25 1 0.72755500 0.76097100 0.65688100 1 N N26 1 0.37590400 0.08221900 0.33673100 1 N N27 1 0.62409600 0.91778100 0.66326900 1 N N28 1 0.48477600 0.93510600 0.33245000 1 N N29 1 0.51522400 0.06489400 0.66755000 1 N N30 1 0.95617200 0.58133800 0.29211100 1 N N31 1 0.04382800 0.41866200 0.70788900 1 N N32 1 0.68524500 0.41911200 0.21546700 1 N N33 1 0.31475500 0.58088800 0.78453300 1 O O34 1 0.18408900 0.31980300 0.02493200 1 O O35 1 0.81591100 0.68019700 0.97506800 1 O O36 1 0.75128900 0.35660200 0.53682800 1 O O37 1 0.24871100 0.64339800 0.46317200 1 " 11658,mp-11658,False,0.01302167891666528,-0.5152686320052086,2003,"# generated using pymatgen data_Cu2SnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05473224 _cell_length_b 7.05473224 _cell_length_c 7.09560429 _cell_angle_alpha 80.31015100 _cell_angle_beta 80.31015100 _cell_angle_gamma 119.98053252 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu2SnSe3 _chemical_formula_sum 'Cu4 Sn2 Se6' _cell_volume 288.04886937 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.11249200 0.61851500 0.38035300 1 Cu Cu1 1 0.61851500 0.11249200 0.88035300 1 Cu Cu2 1 0.96223300 0.79777700 0.88040400 1 Cu Cu3 1 0.79777700 0.96223300 0.38040400 1 Sn Sn4 1 0.26632000 0.44837600 0.89726700 1 Sn Sn5 1 0.44837600 0.26632000 0.39726700 1 Se Se6 1 0.60331200 0.41569600 0.99518100 1 Se Se7 1 0.76368500 0.24024900 0.51853800 1 Se Se8 1 0.88253600 0.05081000 0.01825700 1 Se Se9 1 0.41569600 0.60331200 0.49518100 1 Se Se10 1 0.05081000 0.88253600 0.51825700 1 Se Se11 1 0.24024900 0.76368500 0.01853800 1 " 11659,mp-11659,False,0.002753993562491175,-3.223731375166666,2003,"# generated using pymatgen data_BaTi(BO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32542362 _cell_length_b 6.32542362 _cell_length_c 6.32542442 _cell_angle_alpha 47.29423992 _cell_angle_beta 47.29423992 _cell_angle_gamma 47.29423391 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTi(BO3)2 _chemical_formula_sum 'Ba1 Ti1 B2 O6' _cell_volume 125.00872410 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Ti Ti1 1 0.50000000 0.50000000 0.50000000 1 B B2 1 0.76723800 0.76723800 0.76723800 1 B B3 1 0.23276200 0.23276200 0.23276200 1 O O4 1 0.07298200 0.56017100 0.65935500 1 O O5 1 0.65935500 0.07298200 0.56017100 1 O O6 1 0.43982900 0.34064500 0.92701800 1 O O7 1 0.92701800 0.43982900 0.34064500 1 O O8 1 0.34064500 0.92701800 0.43982900 1 O O9 1 0.56017100 0.65935500 0.07298200 1 " 24241,mp-24241,False,0.08257103964285673,-0.4677007459821425,2003,"# generated using pymatgen data_Rb3B12H12I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21662089 _cell_length_b 7.21662089 _cell_length_c 7.21662010 _cell_angle_alpha 93.04506640 _cell_angle_beta 93.04506640 _cell_angle_gamma 93.04506448 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb3B12H12I _chemical_formula_sum 'Rb3 B12 H12 I1' _cell_volume 374.18798633 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.00000000 1 Rb Rb1 1 0.00000000 0.50000000 0.50000000 1 Rb Rb2 1 0.50000000 0.00000000 0.50000000 1 B B3 1 0.11863900 0.84355900 0.11863900 1 B B4 1 0.88136100 0.15644100 0.88136100 1 B B5 1 0.15644100 0.88136100 0.88136100 1 B B6 1 0.88136100 0.88136100 0.15644100 1 B B7 1 0.05738600 0.05738600 0.22726600 1 B B8 1 0.22726600 0.05738600 0.05738600 1 B B9 1 0.05738600 0.22726600 0.05738600 1 B B10 1 0.94261400 0.77273400 0.94261400 1 B B11 1 0.94261400 0.94261400 0.77273400 1 B B12 1 0.77273400 0.94261400 0.94261400 1 B B13 1 0.11863900 0.11863900 0.84355900 1 B B14 1 0.84355900 0.11863900 0.11863900 1 H H15 1 0.79620300 0.79620300 0.26726800 1 H H16 1 0.26726800 0.79620300 0.79620300 1 H H17 1 0.79620300 0.26726800 0.79620300 1 H H18 1 0.20379700 0.73273200 0.20379700 1 H H19 1 0.90232300 0.90232300 0.61123100 1 H H20 1 0.61123100 0.90232300 0.90232300 1 H H21 1 0.90232300 0.61123100 0.90232300 1 H H22 1 0.09767700 0.38876900 0.09767700 1 H H23 1 0.09767700 0.09767700 0.38876900 1 H H24 1 0.38876900 0.09767700 0.09767700 1 H H25 1 0.20379700 0.20379700 0.73273200 1 H H26 1 0.73273200 0.20379700 0.20379700 1 I I27 1 0.50000000 0.50000000 0.50000000 1 " 24242,mp-24242,False,0.0,-1.4189632043750002,2003,"# generated using pymatgen data_CuHOF _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.46915900 _cell_length_b 5.07660400 _cell_length_c 5.39002939 _cell_angle_alpha 65.66366934 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHOF _chemical_formula_sum 'Cu4 H4 O4 F4' _cell_volume 161.28663721 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.37973600 0.01221600 0.75897900 1 Cu Cu1 1 0.87973600 0.98778400 0.74102100 1 Cu Cu2 1 0.62026400 0.98778400 0.24102100 1 Cu Cu3 1 0.12026400 0.01221600 0.25897900 1 H H4 1 0.13521100 0.61250600 0.75289300 1 H H5 1 0.63521100 0.38749400 0.74710700 1 H H6 1 0.86478900 0.38749400 0.24710700 1 H H7 1 0.36478900 0.61250600 0.25289300 1 O O8 1 0.36031200 0.83136400 0.16386200 1 O O9 1 0.86031200 0.16863600 0.33613800 1 O O10 1 0.63968800 0.16863600 0.83613800 1 O O11 1 0.13968800 0.83136400 0.66386200 1 F F12 1 0.39132600 0.28223600 0.37132700 1 F F13 1 0.89132600 0.71776400 0.12867300 1 F F14 1 0.60867400 0.71776400 0.62867300 1 F F15 1 0.10867400 0.28223600 0.87132700 1 " 567144,mp-567144,False,0.28426921500000013,0.28426921500000013,2003,"# generated using pymatgen data_Sb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15227282 _cell_length_b 6.15227282 _cell_length_c 6.15227282 _cell_angle_alpha 96.24223602 _cell_angle_beta 96.24223602 _cell_angle_gamma 141.49332751 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb _chemical_formula_sum Sb4 _cell_volume 136.87496310 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.65012200 0.84987800 0.50000000 1 Sb Sb1 1 0.15012200 0.65012200 0.80024300 1 Sb Sb2 1 0.34987800 0.15012200 0.50000000 1 Sb Sb3 1 0.84987800 0.34987800 0.19975700 1 " 566333,mp-566333,False,0.07245601091345932,-1.9425730855636614,2003,"# generated using pymatgen data_Na3Fe2Mo5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12318186 _cell_length_b 6.12318186 _cell_length_c 21.48574200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999847 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Fe2Mo5O16 _chemical_formula_sum 'Na6 Fe4 Mo10 O32' _cell_volume 697.64632546 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.33333300 0.66666700 0.61543100 1 Na Na1 1 0.66666700 0.33333300 0.38456900 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Na Na3 1 0.66666700 0.33333300 0.88878300 1 Na Na4 1 0.33333300 0.66666700 0.11121700 1 Na Na5 1 0.00000000 0.00000000 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.35249900 1 Fe Fe7 1 0.00000000 0.00000000 0.84930800 1 Fe Fe8 1 0.00000000 0.00000000 0.64750100 1 Fe Fe9 1 0.00000000 0.00000000 0.15069200 1 Mo Mo10 1 0.66666700 0.33333300 0.56897000 1 Mo Mo11 1 0.99754200 0.49877100 0.24765400 1 Mo Mo12 1 0.33333300 0.66666700 0.43103000 1 Mo Mo13 1 0.49877100 0.50122900 0.75234600 1 Mo Mo14 1 0.50122900 0.49877100 0.24765400 1 Mo Mo15 1 0.49877100 0.99754200 0.75234600 1 Mo Mo16 1 0.66666700 0.33333300 0.07604100 1 Mo Mo17 1 0.00245800 0.50122900 0.75234600 1 Mo Mo18 1 0.50122900 0.00245800 0.24765400 1 Mo Mo19 1 0.33333300 0.66666700 0.92395900 1 O O20 1 0.33360100 0.16680100 0.59007000 1 O O21 1 0.66639900 0.83319900 0.40993000 1 O O22 1 0.32356400 0.16178200 0.09072500 1 O O23 1 0.16178200 0.32356400 0.90927500 1 O O24 1 0.65996600 0.82998300 0.19465900 1 O O25 1 0.17707200 0.82292800 0.70183700 1 O O26 1 0.83319900 0.66639900 0.59007000 1 O O27 1 0.33333300 0.66666700 0.51292900 1 O O28 1 0.83821800 0.16178200 0.09072500 1 O O29 1 0.16680100 0.33360100 0.40993000 1 O O30 1 0.17001700 0.34003400 0.19465900 1 O O31 1 0.67643600 0.83821800 0.90927500 1 O O32 1 0.66666700 0.33333300 0.19179000 1 O O33 1 0.82292800 0.17707200 0.29816300 1 O O34 1 0.82998300 0.17001700 0.80534100 1 O O35 1 0.66666700 0.33333300 0.48707100 1 O O36 1 0.33333300 0.66666700 0.80821000 1 O O37 1 0.17707200 0.35414400 0.70183700 1 O O38 1 0.83319900 0.16680100 0.59007000 1 O O39 1 0.33333300 0.66666700 0.29839800 1 O O40 1 0.17001700 0.82998300 0.19465900 1 O O41 1 0.33333300 0.66666700 0.00574800 1 O O42 1 0.82998300 0.65996600 0.80534100 1 O O43 1 0.66666700 0.33333300 0.70160200 1 O O44 1 0.35414400 0.17707200 0.29816300 1 O O45 1 0.64585600 0.82292800 0.70183700 1 O O46 1 0.82292800 0.64585600 0.29816300 1 O O47 1 0.16680100 0.83319900 0.40993000 1 O O48 1 0.16178200 0.83821800 0.90927500 1 O O49 1 0.34003400 0.17001700 0.80534100 1 O O50 1 0.66666700 0.33333300 0.99425200 1 O O51 1 0.83821800 0.67643600 0.09072500 1 " 1095367,mp-1095367,False,0.11771442625000272,-1.4028417890909088,2003,"# generated using pymatgen data_MgCu2AsO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11667000 _cell_length_b 5.33073211 _cell_length_c 5.96250482 _cell_angle_alpha 87.19185711 _cell_angle_beta 114.73813150 _cell_angle_gamma 97.92596711 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgCu2AsO7 _chemical_formula_sum 'Mg1 Cu2 As1 O7' _cell_volume 146.28833367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.50531700 0.45287700 0.86959000 1 Cu Cu1 1 0.23433900 0.95112600 0.58217700 1 Cu Cu2 1 0.00850800 0.43015000 0.37332700 1 As As3 1 0.00256000 0.99241000 0.00843600 1 O O4 1 0.20700600 0.84166300 0.27972400 1 O O5 1 0.70729900 0.80013200 0.82343200 1 O O6 1 0.34719800 0.28182800 0.51992000 1 O O7 1 0.88307000 0.26531600 0.06262300 1 O O8 1 0.13208600 0.62212400 0.65724400 1 O O9 1 0.65535400 0.54156700 0.24342300 1 O O10 1 0.23626200 0.09780700 0.86910500 1 " 24227,mp-24227,False,0.0,-0.8507664058823536,2003,"# generated using pymatgen data_H8Pt(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07964502 _cell_length_b 7.07964502 _cell_length_c 7.07964502 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8Pt(NCl3)2 _chemical_formula_sum 'H8 Pt1 N2 Cl6' _cell_volume 250.91085397 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.69044900 0.92865200 0.69044900 1 H H1 1 0.30955100 0.30955100 0.30955100 1 H H2 1 0.07134800 0.30955100 0.30955100 1 H H3 1 0.30955100 0.30955100 0.07134800 1 H H4 1 0.92865200 0.69044900 0.69044900 1 H H5 1 0.69044900 0.69044900 0.92865200 1 H H6 1 0.69044900 0.69044900 0.69044900 1 H H7 1 0.30955100 0.07134800 0.30955100 1 Pt Pt8 1 0.00000000 0.00000000 0.00000000 1 N N9 1 0.75000000 0.75000000 0.75000000 1 N N10 1 0.25000000 0.25000000 0.25000000 1 Cl Cl11 1 0.76490900 0.76490900 0.23509100 1 Cl Cl12 1 0.76490900 0.23509100 0.76490900 1 Cl Cl13 1 0.23509100 0.76490900 0.23509100 1 Cl Cl14 1 0.23509100 0.76490900 0.76490900 1 Cl Cl15 1 0.76490900 0.23509100 0.23509100 1 Cl Cl16 1 0.23509100 0.23509100 0.76490900 1 " 6847,mp-6847,False,0.03153381871527294,-3.096459263687501,2003,"# generated using pymatgen data_KY2Ti2S2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.73444400 _cell_length_b 3.73444400 _cell_length_c 15.01416500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KY2Ti2S2O5 _chemical_formula_sum 'K1 Y2 Ti2 S2 O5' _cell_volume 209.38862595 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.50000000 1 Y Y1 1 0.50000000 0.50000000 0.74229600 1 Y Y2 1 0.50000000 0.50000000 0.25770400 1 Ti Ti3 1 0.00000000 0.00000000 0.87886900 1 Ti Ti4 1 0.00000000 0.00000000 0.12113100 1 S S5 1 0.00000000 0.00000000 0.34964600 1 S S6 1 0.00000000 0.00000000 0.65035400 1 O O7 1 0.50000000 0.00000000 0.83333600 1 O O8 1 0.00000000 0.50000000 0.83333600 1 O O9 1 0.00000000 0.50000000 0.16666400 1 O O10 1 0.00000000 0.00000000 0.00000000 1 O O11 1 0.50000000 0.00000000 0.16666400 1 " 11638,mp-11638,False,0.0018206873333346252,-0.3014253316666668,2003,"# generated using pymatgen data_Eu3(Cu2Sn)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.23556979 _cell_length_b 9.23556979 _cell_length_c 7.82759800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999852 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3(Cu2Sn)4 _chemical_formula_sum 'Eu6 Cu16 Sn8' _cell_volume 578.21125500 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.52533700 0.47466300 0.50141000 1 Eu Eu1 1 0.05067400 0.52533700 0.00141000 1 Eu Eu2 1 0.47466300 0.94932600 0.00141000 1 Eu Eu3 1 0.52533700 0.05067400 0.50141000 1 Eu Eu4 1 0.94932600 0.47466300 0.50141000 1 Eu Eu5 1 0.47466300 0.52533700 0.00141000 1 Cu Cu6 1 0.89992900 0.79985800 0.52182800 1 Cu Cu7 1 0.00000000 0.00000000 0.77427100 1 Cu Cu8 1 0.00000000 0.00000000 0.27427100 1 Cu Cu9 1 0.66666700 0.33333300 0.17183300 1 Cu Cu10 1 0.33333300 0.66666700 0.67183300 1 Cu Cu11 1 0.10007100 0.89992900 0.02182800 1 Cu Cu12 1 0.83744400 0.16255600 0.82766800 1 Cu Cu13 1 0.67488800 0.83744400 0.32766800 1 Cu Cu14 1 0.16255600 0.32511200 0.32766800 1 Cu Cu15 1 0.83744400 0.67488800 0.82766800 1 Cu Cu16 1 0.32511200 0.16255600 0.82766800 1 Cu Cu17 1 0.20014200 0.10007100 0.52182800 1 Cu Cu18 1 0.89992900 0.10007100 0.52182800 1 Cu Cu19 1 0.79985800 0.89992900 0.02182800 1 Cu Cu20 1 0.10007100 0.20014200 0.02182800 1 Cu Cu21 1 0.16255600 0.83744400 0.32766800 1 Sn Sn22 1 0.66453800 0.83226900 0.70590300 1 Sn Sn23 1 0.16773100 0.33546200 0.70590300 1 Sn Sn24 1 0.83226900 0.66453800 0.20590300 1 Sn Sn25 1 0.33546200 0.16773100 0.20590300 1 Sn Sn26 1 0.16773100 0.83226900 0.70590300 1 Sn Sn27 1 0.33333300 0.66666700 0.31617700 1 Sn Sn28 1 0.83226900 0.16773100 0.20590300 1 Sn Sn29 1 0.66666700 0.33333300 0.81617700 1 " 21897,mp-21897,False,0.00988013333333404,-0.4849474849999999,2003,"# generated using pymatgen data_YbIn4Pt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.66579254 _cell_length_b 8.66579254 _cell_length_c 7.68421900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.98264291 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbIn4Pt _chemical_formula_sum 'Yb2 In8 Pt2' _cell_volume 288.67828100 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.13176600 0.86823400 0.75000000 1 Yb Yb1 1 0.86823400 0.13176600 0.25000000 1 In In2 1 0.50000000 0.50000000 0.50000000 1 In In3 1 0.50000000 0.50000000 0.00000000 1 In In4 1 0.06274200 0.93725800 0.25000000 1 In In5 1 0.93725800 0.06274200 0.75000000 1 In In6 1 0.31814000 0.68186000 0.95235100 1 In In7 1 0.68186000 0.31814000 0.04764900 1 In In8 1 0.68186000 0.31814000 0.45235100 1 In In9 1 0.31814000 0.68186000 0.54764900 1 Pt Pt10 1 0.77261400 0.22738600 0.75000000 1 Pt Pt11 1 0.22738600 0.77261400 0.25000000 1 " 11603,mp-11603,False,0.0,-1.8773853494374997,2003,"# generated using pymatgen data_KNd2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.25824558 _cell_length_b 7.25824558 _cell_length_c 14.03878100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.40902869 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNd2CuS4 _chemical_formula_sum 'K2 Nd4 Cu2 S8' _cell_volume 398.37284202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10763200 0.89236800 0.25000000 1 K K1 1 0.89236800 0.10763200 0.75000000 1 Nd Nd2 1 0.63461000 0.36539000 0.93747500 1 Nd Nd3 1 0.36539000 0.63461000 0.43747500 1 Nd Nd4 1 0.63461000 0.36539000 0.56252500 1 Nd Nd5 1 0.36539000 0.63461000 0.06252500 1 Cu Cu6 1 0.16239800 0.83760200 0.75000000 1 Cu Cu7 1 0.83760200 0.16239800 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.73723700 0.26276300 0.11510500 1 S S11 1 0.26276300 0.73723700 0.88489500 1 S S12 1 0.57008200 0.42991800 0.75000000 1 S S13 1 0.73723700 0.26276300 0.38489500 1 S S14 1 0.42991800 0.57008200 0.25000000 1 S S15 1 0.26276300 0.73723700 0.61510500 1 " 21509,mp-21509,False,0.0,-0.4861287197222224,2003,"# generated using pymatgen data_LaMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.60192014 _cell_length_b 7.60192014 _cell_length_c 4.62584500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000122 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMgGa _chemical_formula_sum 'La3 Mg3 Ga3' _cell_volume 231.50922912 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.57748200 0.00000000 1 La La1 1 0.42251800 0.42251800 0.00000000 1 La La2 1 0.57748200 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.24182300 0.50000000 1 Mg Mg4 1 0.75817700 0.75817700 0.50000000 1 Mg Mg5 1 0.24182300 0.00000000 0.50000000 1 Ga Ga6 1 0.33333300 0.66666700 0.50000000 1 Ga Ga7 1 0.66666700 0.33333300 0.50000000 1 Ga Ga8 1 0.00000000 0.00000000 0.00000000 1 " 11604,mp-11604,False,0.0,-1.8931913619374998,2003,"# generated using pymatgen data_KSm2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.17603819 _cell_length_b 7.17603819 _cell_length_c 13.92419200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.38143263 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSm2CuS4 _chemical_formula_sum 'K2 Sm4 Cu2 S8' _cell_volume 386.51247147 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10834700 0.89165300 0.25000000 1 K K1 1 0.89165300 0.10834700 0.75000000 1 Sm Sm2 1 0.63447300 0.36552700 0.93718800 1 Sm Sm3 1 0.36552700 0.63447300 0.43718800 1 Sm Sm4 1 0.63447300 0.36552700 0.56281200 1 Sm Sm5 1 0.36552700 0.63447300 0.06281200 1 Cu Cu6 1 0.16216700 0.83783300 0.75000000 1 Cu Cu7 1 0.83783300 0.16216700 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.73721000 0.26279000 0.11367300 1 S S11 1 0.26279000 0.73721000 0.88632700 1 S S12 1 0.56947800 0.43052200 0.75000000 1 S S13 1 0.73721000 0.26279000 0.38632700 1 S S14 1 0.43052200 0.56947800 0.25000000 1 S S15 1 0.26279000 0.73721000 0.61367300 1 " 567710,mp-567710,False,0.0,-1.4340610535833331,2003,"# generated using pymatgen data_KPr3Te8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.00984600 _cell_length_b 9.05727700 _cell_length_c 14.38592460 _cell_angle_alpha 81.00221547 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KPr3Te8 _chemical_formula_sum 'K4 Pr12 Te32' _cell_volume 1674.28802821 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.90803200 0.75831900 0.96334400 1 K K1 1 0.59196800 0.25831900 0.96334400 1 K K2 1 0.09196800 0.24168100 0.03665600 1 K K3 1 0.40803200 0.74168100 0.03665600 1 Pr Pr4 1 0.91521000 0.58019200 0.65015400 1 Pr Pr5 1 0.58479000 0.08019200 0.65015400 1 Pr Pr6 1 0.41596200 0.40421200 0.35205100 1 Pr Pr7 1 0.75068200 0.91297700 0.34611100 1 Pr Pr8 1 0.08403800 0.90421200 0.35205100 1 Pr Pr9 1 0.74931800 0.41297700 0.34611100 1 Pr Pr10 1 0.41521000 0.91980800 0.34984600 1 Pr Pr11 1 0.58403800 0.59578800 0.64794900 1 Pr Pr12 1 0.25068200 0.58702300 0.65388900 1 Pr Pr13 1 0.91596200 0.09578800 0.64794900 1 Pr Pr14 1 0.24931800 0.08702300 0.65388900 1 Pr Pr15 1 0.08479000 0.41980800 0.34984600 1 Te Te16 1 0.24930400 0.95665600 0.17483700 1 Te Te17 1 0.08539100 0.35627800 0.58428500 1 Te Te18 1 0.42026300 0.35144500 0.58697000 1 Te Te19 1 0.92000100 0.96660500 0.17030300 1 Te Te20 1 0.57999900 0.46660500 0.17030300 1 Te Te21 1 0.75069600 0.04334400 0.82516300 1 Te Te22 1 0.92026300 0.14855500 0.41303000 1 Te Te23 1 0.07973700 0.85144500 0.58697000 1 Te Te24 1 0.25438800 0.64498300 0.41928900 1 Te Te25 1 0.42000100 0.53339500 0.82969700 1 Te Te26 1 0.22708900 0.79145400 0.83624900 1 Te Te27 1 0.41919100 0.05189000 0.83028000 1 Te Te28 1 0.24561200 0.14498300 0.41928900 1 Te Te29 1 0.58539100 0.14372200 0.41571500 1 Te Te30 1 0.72708900 0.70854600 0.16375100 1 Te Te31 1 0.57973700 0.64855500 0.41303000 1 Te Te32 1 0.08080900 0.55189000 0.83028000 1 Te Te33 1 0.27291100 0.29145400 0.83624900 1 Te Te34 1 0.90380200 0.29276000 0.82760600 1 Te Te35 1 0.75438800 0.85501700 0.58071100 1 Te Te36 1 0.41460900 0.85627800 0.58428500 1 Te Te37 1 0.09619800 0.70724000 0.17239400 1 Te Te38 1 0.40380200 0.20724000 0.17239400 1 Te Te39 1 0.77291100 0.20854600 0.16375100 1 Te Te40 1 0.07999900 0.03339500 0.82969700 1 Te Te41 1 0.74561200 0.35501700 0.58071100 1 Te Te42 1 0.91460900 0.64372200 0.41571500 1 Te Te43 1 0.74930400 0.54334400 0.82516300 1 Te Te44 1 0.59619800 0.79276000 0.82760600 1 Te Te45 1 0.25069600 0.45665600 0.17483700 1 Te Te46 1 0.58080900 0.94811000 0.16972000 1 Te Te47 1 0.91919100 0.44811000 0.16972000 1 " 1069054,mp-1069054,False,1.544873002000001,0.8694265440000002,2003,"# generated using pymatgen data_Fe(NCl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08847238 _cell_length_b 5.08847238 _cell_length_c 3.39419000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 93.12437516 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe(NCl)2 _chemical_formula_sum 'Fe1 N2 Cl2' _cell_volume 87.75360467 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.50000000 0.50000000 0.00000000 1 N N1 1 0.25704400 0.25704400 0.00000000 1 N N2 1 0.74295600 0.74295600 0.00000000 1 Cl Cl3 1 0.71244500 0.28755500 0.50000000 1 Cl Cl4 1 0.28755500 0.71244500 0.50000000 1 " 11605,mp-11605,False,0.0,-1.9116913488125,2003,"# generated using pymatgen data_KTb2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.07370565 _cell_length_b 7.07370565 _cell_length_c 13.77138500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.38747094 _symmetry_Int_Tables_number 1 _chemical_formula_structural KTb2CuS4 _chemical_formula_sum 'K2 Tb4 Cu2 S8' _cell_volume 371.38476830 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10921200 0.89078800 0.25000000 1 K K1 1 0.89078800 0.10921200 0.75000000 1 Tb Tb2 1 0.63426700 0.36573300 0.93689100 1 Tb Tb3 1 0.36573300 0.63426700 0.43689100 1 Tb Tb4 1 0.63426700 0.36573300 0.56310900 1 Tb Tb5 1 0.36573300 0.63426700 0.06310900 1 Cu Cu6 1 0.16256000 0.83744000 0.75000000 1 Cu Cu7 1 0.83744000 0.16256000 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.73736100 0.26263900 0.11148700 1 S S11 1 0.26263900 0.73736100 0.88851300 1 S S12 1 0.56909000 0.43091000 0.75000000 1 S S13 1 0.73736100 0.26263900 0.38851300 1 S S14 1 0.43091000 0.56909000 0.25000000 1 S S15 1 0.26263900 0.73736100 0.61148700 1 " 11606,mp-11606,False,0.0,-1.9093884469375002,2003,"# generated using pymatgen data_KHo2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01912836 _cell_length_b 7.01912836 _cell_length_c 13.69523400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.38101131 _symmetry_Int_Tables_number 1 _chemical_formula_structural KHo2CuS4 _chemical_formula_sum 'K2 Ho4 Cu2 S8' _cell_volume 363.71803947 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10967800 0.89032200 0.25000000 1 K K1 1 0.89032200 0.10967800 0.75000000 1 Ho Ho2 1 0.63418700 0.36581300 0.93666400 1 Ho Ho3 1 0.36581300 0.63418700 0.43666400 1 Ho Ho4 1 0.63418700 0.36581300 0.56333600 1 Ho Ho5 1 0.36581300 0.63418700 0.06333600 1 Cu Cu6 1 0.16285900 0.83714100 0.75000000 1 Cu Cu7 1 0.83714100 0.16285900 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.73737800 0.26262200 0.11036400 1 S S11 1 0.26262200 0.73737800 0.88963600 1 S S12 1 0.56885700 0.43114300 0.75000000 1 S S13 1 0.73737800 0.26262200 0.38963600 1 S S14 1 0.43114300 0.56885700 0.25000000 1 S S15 1 0.26262200 0.73737800 0.61036400 1 " 542522,mp-542522,False,0.02773399005376387,-0.8021248509677416,2003,"# generated using pymatgen data_Bi14PdBr16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.11881700 _cell_length_b 11.26508629 _cell_length_c 11.32049317 _cell_angle_alpha 118.50548151 _cell_angle_beta 108.53276086 _cell_angle_gamma 92.00914619 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi14PdBr16 _chemical_formula_sum 'Bi14 Pd1 Br16' _cell_volume 1151.37175421 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.24784900 0.89670200 0.99441500 1 Bi Bi1 1 0.75215100 0.10329800 0.00558500 1 Bi Bi2 1 0.16766000 0.11639100 0.89909200 1 Bi Bi3 1 0.83234000 0.88360900 0.10090800 1 Bi Bi4 1 0.01287700 0.30163900 0.09147800 1 Bi Bi5 1 0.98712300 0.69836100 0.90852200 1 Bi Bi6 1 0.99371200 0.19032600 0.29547400 1 Bi Bi7 1 0.00628800 0.80967400 0.70452700 1 Bi Bi8 1 0.13545400 0.93674500 0.23425300 1 Bi Bi9 1 0.86454600 0.06325500 0.76574700 1 Bi Bi10 1 0.61816700 0.33761000 0.47008900 1 Bi Bi11 1 0.38183300 0.66239000 0.52991100 1 Bi Bi12 1 0.65459800 0.60295600 0.21550800 1 Bi Bi13 1 0.34540200 0.39704400 0.78449200 1 Pd Pd14 1 0.00000000 0.00000000 0.00000000 1 Br Br15 1 0.57381900 0.07956800 0.21715600 1 Br Br16 1 0.42618100 0.92043200 0.78284400 1 Br Br17 1 0.85677300 0.32422900 0.63353200 1 Br Br18 1 0.14322700 0.67577100 0.36646800 1 Br Br19 1 0.47986900 0.21604700 0.56659200 1 Br Br20 1 0.52013100 0.78395300 0.43340800 1 Br Br21 1 0.37378400 0.38559800 0.29658000 1 Br Br22 1 0.62621600 0.61440200 0.70342000 1 Br Br23 1 0.79181900 0.48796500 0.38792700 1 Br Br24 1 0.20818100 0.51203500 0.61207300 1 Br Br25 1 0.80267300 0.52653200 0.04881500 1 Br Br26 1 0.19732700 0.47346800 0.95118500 1 Br Br27 1 0.50693900 0.69000900 0.01994300 1 Br Br28 1 0.49306100 0.30999100 0.98005700 1 Br Br29 1 0.83300000 0.85677200 0.39859100 1 Br Br30 1 0.16700000 0.14322800 0.60140900 1 " 11609,mp-11609,False,0.0,-0.7673094012500001,2003,"# generated using pymatgen data_Sb(MoS)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.20360900 _cell_length_b 6.61612300 _cell_length_c 9.52774942 _cell_angle_alpha 73.97101837 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sb(MoS)2 _chemical_formula_sum 'Sb2 Mo4 S4' _cell_volume 194.09394537 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.75000000 0.99618000 0.66118900 1 Sb Sb1 1 0.25000000 0.00382000 0.33881100 1 Mo Mo2 1 0.75000000 0.89457800 0.11487200 1 Mo Mo3 1 0.75000000 0.66169800 0.52082000 1 Mo Mo4 1 0.25000000 0.10542200 0.88512800 1 Mo Mo5 1 0.25000000 0.33830200 0.47918000 1 S S6 1 0.25000000 0.73770800 0.99295900 1 S S7 1 0.25000000 0.47031200 0.68868400 1 S S8 1 0.75000000 0.26229200 0.00704100 1 S S9 1 0.75000000 0.52968800 0.31131600 1 " 11613,mp-11613,False,0.03647557041666882,-2.957335944999999,2003,"# generated using pymatgen data_Ba2CuSi2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41732000 _cell_length_b 8.41732000 _cell_length_c 5.35818400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2CuSi2O7 _chemical_formula_sum 'Ba4 Cu2 Si4 O14' _cell_volume 379.63417335 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66722400 0.16722400 0.50916400 1 Ba Ba1 1 0.83277600 0.66722400 0.49083600 1 Ba Ba2 1 0.16722400 0.33277600 0.49083600 1 Ba Ba3 1 0.33277600 0.83277600 0.50916400 1 Cu Cu4 1 0.50000000 0.50000000 0.00000000 1 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1 Si Si6 1 0.86595000 0.36595000 0.97552200 1 Si Si7 1 0.63405000 0.86595000 0.02447800 1 Si Si8 1 0.36595000 0.13405000 0.02447800 1 Si Si9 1 0.13405000 0.63405000 0.97552200 1 O O10 1 0.69779000 0.42115000 0.84376300 1 O O11 1 0.30221000 0.57885000 0.84376300 1 O O12 1 0.42115000 0.30221000 0.15623700 1 O O13 1 0.57885000 0.69779000 0.15623700 1 O O14 1 0.92115000 0.19779000 0.84376300 1 O O15 1 0.80221000 0.92115000 0.15623700 1 O O16 1 0.19779000 0.07885000 0.15623700 1 O O17 1 0.07885000 0.80221000 0.84376300 1 O O18 1 0.86603600 0.36603600 0.27732100 1 O O19 1 0.63396400 0.86603600 0.72267900 1 O O20 1 0.00000000 0.50000000 0.86965500 1 O O21 1 0.50000000 0.00000000 0.13034500 1 O O22 1 0.13396400 0.63396400 0.27732100 1 O O23 1 0.36603600 0.13396400 0.72267900 1 " 11615,mp-11615,False,0.038745911800769584,-0.5205019254214562,2003,"# generated using pymatgen data_TmMnGe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.80864205 _cell_length_b 6.80864205 _cell_length_c 4.09334300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000053 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmMnGe _chemical_formula_sum 'Tm3 Mn3 Ge3' _cell_volume 164.33488792 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.58238600 0.50000000 1 Tm Tm1 1 0.41761400 0.41761400 0.50000000 1 Tm Tm2 1 0.58238600 0.00000000 0.50000000 1 Mn Mn3 1 0.77684500 0.77684500 0.00000000 1 Mn Mn4 1 0.22315500 0.00000000 0.00000000 1 Mn Mn5 1 0.00000000 0.22315500 0.00000000 1 Ge Ge6 1 0.33333300 0.66666700 0.00000000 1 Ge Ge7 1 0.66666700 0.33333300 0.00000000 1 Ge Ge8 1 0.00000000 0.00000000 0.50000000 1 " 567657,mp-567657,False,0.0,-0.7211713455374991,2003,"# generated using pymatgen data_K(CuSe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.41210312 _cell_length_b 7.41210312 _cell_length_c 7.41210312 _cell_angle_alpha 148.84019771 _cell_angle_beta 148.84019771 _cell_angle_gamma 44.64658015 _symmetry_Int_Tables_number 1 _chemical_formula_structural K(CuSe)2 _chemical_formula_sum 'K1 Cu2 Se2' _cell_volume 108.69402937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 Cu Cu1 1 0.25000000 0.75000000 0.50000000 1 Cu Cu2 1 0.75000000 0.25000000 0.50000000 1 Se Se3 1 0.14295300 0.14295300 0.00000000 1 Se Se4 1 0.85704700 0.85704700 0.00000000 1 " 567629,mp-567629,False,0.0012702760000005142,-1.635622540586207,2003,"# generated using pymatgen data_CsPbBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.37036600 _cell_length_b 8.42533500 _cell_length_c 12.01129500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPbBr3 _chemical_formula_sum 'Cs4 Pb4 Br12' _cell_volume 847.07421031 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50831300 0.46818500 0.25000000 1 Cs Cs1 1 0.00831300 0.03181500 0.75000000 1 Cs Cs2 1 0.99168700 0.96818500 0.25000000 1 Cs Cs3 1 0.49168700 0.53181500 0.75000000 1 Pb Pb4 1 0.50000000 0.00000000 0.50000000 1 Pb Pb5 1 0.00000000 0.50000000 0.00000000 1 Pb Pb6 1 0.00000000 0.50000000 0.50000000 1 Pb Pb7 1 0.50000000 0.00000000 0.00000000 1 Br Br8 1 0.54824500 0.99370800 0.75000000 1 Br Br9 1 0.04824500 0.50629200 0.25000000 1 Br Br10 1 0.79480800 0.20538600 0.02568800 1 Br Br11 1 0.20519200 0.79461400 0.97431200 1 Br Br12 1 0.29480800 0.29461400 0.97431200 1 Br Br13 1 0.70519200 0.70538600 0.02568800 1 Br Br14 1 0.29480800 0.29461400 0.52568800 1 Br Br15 1 0.70519200 0.70538600 0.47431200 1 Br Br16 1 0.20519200 0.79461400 0.52568800 1 Br Br17 1 0.79480800 0.20538600 0.47431200 1 Br Br18 1 0.95175500 0.49370800 0.75000000 1 Br Br19 1 0.45175500 0.00629200 0.25000000 1 " 19207,mp-19207,False,0.0013814409999977073,-2.606977887333335,2003,"# generated using pymatgen data_Sr2CoWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.67976600 _cell_length_b 5.72271900 _cell_length_c 9.83455556 _cell_angle_alpha 54.34191775 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoWO6 _chemical_formula_sum 'Sr4 Co2 W2 O12' _cell_volume 259.72660639 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.01277200 0.25323500 0.24893500 1 Sr Sr1 1 0.48722800 0.25323500 0.74893500 1 Sr Sr2 1 0.98722800 0.74676500 0.75106500 1 Sr Sr3 1 0.51277200 0.74676500 0.25106500 1 Co Co4 1 0.50000000 0.50000000 0.00000000 1 Co Co5 1 0.00000000 0.50000000 0.50000000 1 W W6 1 0.50000000 0.00000000 0.50000000 1 W W7 1 0.00000000 0.00000000 0.00000000 1 O O8 1 0.49239900 0.18805000 0.25848000 1 O O9 1 0.00760100 0.18805000 0.75848000 1 O O10 1 0.50760100 0.81195000 0.74152000 1 O O11 1 0.99239900 0.81195000 0.24152000 1 O O12 1 0.76053200 0.24846500 0.47108300 1 O O13 1 0.73946800 0.24846500 0.97108300 1 O O14 1 0.23946800 0.75153500 0.52891700 1 O O15 1 0.26053200 0.75153500 0.02891700 1 O O16 1 0.72137000 0.71437400 0.52690600 1 O O17 1 0.77863000 0.71437400 0.02690600 1 O O18 1 0.27863000 0.28562600 0.47309400 1 O O19 1 0.22137000 0.28562600 0.97309400 1 " 24217,mp-24217,False,0.0,-2.647033976470589,2003,"# generated using pymatgen data_Sc2P3(HO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.43540163 _cell_length_b 8.43540163 _cell_length_c 7.80501000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999713 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2P3(HO3)3 _chemical_formula_sum 'Sc4 P6 H6 O18' _cell_volume 480.96739787 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.33333300 0.66666700 0.45448800 1 Sc Sc1 1 0.66666700 0.33333300 0.95448800 1 Sc Sc2 1 0.66666700 0.33333300 0.54551200 1 Sc Sc3 1 0.33333300 0.66666700 0.04551200 1 P P4 1 0.64488200 0.95686900 0.75000000 1 P P5 1 0.68801300 0.64488200 0.25000000 1 P P6 1 0.95686900 0.31198700 0.25000000 1 P P7 1 0.04313100 0.68801300 0.75000000 1 P P8 1 0.31198700 0.35511800 0.75000000 1 P P9 1 0.35511800 0.04313100 0.25000000 1 H H10 1 0.83050700 0.00483400 0.75000000 1 H H11 1 0.99516600 0.82567300 0.75000000 1 H H12 1 0.16949300 0.99516600 0.25000000 1 H H13 1 0.82567300 0.83050700 0.25000000 1 H H14 1 0.17432700 0.16949300 0.75000000 1 H H15 1 0.00483400 0.17432700 0.25000000 1 O O16 1 0.43960100 0.15200600 0.41423500 1 O O17 1 0.28759500 0.43960100 0.91423500 1 O O18 1 0.15200600 0.71240500 0.91423500 1 O O19 1 0.84799400 0.28759500 0.41423500 1 O O20 1 0.13923400 0.49802500 0.25000000 1 O O21 1 0.86076600 0.50197500 0.75000000 1 O O22 1 0.64120900 0.13923400 0.75000000 1 O O23 1 0.49802500 0.35879100 0.75000000 1 O O24 1 0.50197500 0.64120900 0.25000000 1 O O25 1 0.35879100 0.86076600 0.25000000 1 O O26 1 0.43960100 0.15200600 0.08576500 1 O O27 1 0.28759500 0.43960100 0.58576500 1 O O28 1 0.15200600 0.71240500 0.58576500 1 O O29 1 0.84799400 0.28759500 0.08576500 1 O O30 1 0.71240500 0.56039900 0.08576500 1 O O31 1 0.56039900 0.84799400 0.58576500 1 O O32 1 0.56039900 0.84799400 0.91423500 1 O O33 1 0.71240500 0.56039900 0.41423500 1 " 1194326,mp-1194326,False,0.0,-1.711835152085386,2003,"# generated using pymatgen data_CsTmSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36107700 _cell_length_b 6.71532800 _cell_length_c 18.00699800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTmSiS4 _chemical_formula_sum 'Cs4 Tm4 Si4 S16' _cell_volume 769.19986438 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50242900 0.49349300 0.96748600 1 Cs Cs1 1 0.99757100 0.50650600 0.46748600 1 Cs Cs2 1 0.00242900 0.00650700 0.03251400 1 Cs Cs3 1 0.49757100 0.99349400 0.53251400 1 Tm Tm4 1 0.29215100 0.47875000 0.22872600 1 Tm Tm5 1 0.20784900 0.52125000 0.72872600 1 Tm Tm6 1 0.79215100 0.02125000 0.77127400 1 Tm Tm7 1 0.70784900 0.97875000 0.27127400 1 Si Si8 1 0.79159700 0.51791600 0.17065900 1 Si Si9 1 0.70840300 0.48208400 0.67065900 1 Si Si10 1 0.29159700 0.98208400 0.82934100 1 Si Si11 1 0.20840300 0.01791600 0.32934100 1 S S12 1 0.05622500 0.51107400 0.09964900 1 S S13 1 0.44377500 0.48892600 0.59964900 1 S S14 1 0.55622500 0.98892600 0.90035100 1 S S15 1 0.94377500 0.01107400 0.40035100 1 S S16 1 0.60044400 0.41907600 0.77998400 1 S S17 1 0.89955600 0.58092400 0.27998400 1 S S18 1 0.10044400 0.08092400 0.22001600 1 S S19 1 0.39955600 0.91907600 0.72001600 1 S S20 1 0.56646900 0.74847700 0.15015500 1 S S21 1 0.93353100 0.25152300 0.65015500 1 S S22 1 0.06646900 0.75152300 0.84984500 1 S S23 1 0.43353100 0.24847700 0.34984500 1 S S24 1 0.60245400 0.25429100 0.16020700 1 S S25 1 0.89754600 0.74570900 0.66020700 1 S S26 1 0.10245400 0.24570900 0.83979300 1 S S27 1 0.39754600 0.75429100 0.33979300 1 " 561037,mp-561037,False,0.0,-2.0344051944615384,2003,"# generated using pymatgen data_K8UCr4(NO12)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.23612100 _cell_length_b 9.85146379 _cell_length_c 9.88198054 _cell_angle_alpha 105.65623989 _cell_angle_beta 97.42188721 _cell_angle_gamma 93.23657302 _symmetry_Int_Tables_number 1 _chemical_formula_structural K8UCr4(NO12)2 _chemical_formula_sum 'K8 U1 Cr4 N2 O24' _cell_volume 669.54799230 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.99426100 0.73739200 0.24517200 1 K K1 1 0.74807800 0.49064800 0.45901500 1 K K2 1 0.25192200 0.50935200 0.54098500 1 K K3 1 0.60786000 0.30412900 0.05040500 1 K K4 1 0.37875900 0.09094200 0.34809200 1 K K5 1 0.00573900 0.26260800 0.75482800 1 K K6 1 0.62124100 0.90905800 0.65190800 1 K K7 1 0.39214000 0.69587100 0.94959500 1 U U8 1 0.00000000 0.00000000 0.00000000 1 Cr Cr9 1 0.12949000 0.87530200 0.63883700 1 Cr Cr10 1 0.85443200 0.61309800 0.84141500 1 Cr Cr11 1 0.87051000 0.12469800 0.36116300 1 Cr Cr12 1 0.14556800 0.38690200 0.15858500 1 N N13 1 0.49511500 0.70244900 0.29569300 1 N N14 1 0.50488500 0.29755100 0.70430700 1 O O15 1 0.78150200 0.51104000 0.93376000 1 O O16 1 0.32761600 0.34180300 0.24968900 1 O O17 1 0.71117900 0.20480400 0.28513300 1 O O18 1 0.98310400 0.76240600 0.95966400 1 O O19 1 0.52894100 0.31990000 0.58664500 1 O O20 1 0.01689600 0.23759400 0.04033600 1 O O21 1 0.97478700 0.75431800 0.52592200 1 O O22 1 0.21849800 0.48896000 0.06624000 1 O O23 1 0.47105900 0.68010000 0.41335500 1 O O24 1 0.60171000 0.21256900 0.75200200 1 O O25 1 0.67238400 0.65819700 0.75031100 1 O O26 1 0.38451500 0.36069200 0.77401600 1 O O27 1 0.74389600 0.99412100 0.95550600 1 O O28 1 0.23352200 0.97377100 0.55551800 1 O O29 1 0.39829000 0.78743100 0.24799800 1 O O30 1 0.61548500 0.63930800 0.22598400 1 O O31 1 0.01577300 0.98162800 0.76765500 1 O O32 1 0.02521300 0.24568200 0.47407800 1 O O33 1 0.25610400 0.00587900 0.04449400 1 O O34 1 0.76647800 0.02622900 0.44448200 1 O O35 1 0.01135900 0.47200600 0.27058500 1 O O36 1 0.28882100 0.79519600 0.71486700 1 O O37 1 0.98864100 0.52799400 0.72941500 1 O O38 1 0.98422700 0.01837200 0.23234500 1 " 11623,mp-11623,False,0.005813540625000613,-2.9297897039999996,2003,"# generated using pymatgen data_LaInO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77123300 _cell_length_b 6.00910100 _cell_length_c 8.35159800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaInO3 _chemical_formula_sum 'La4 In4 O12' _cell_volume 289.63276714 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.01706900 0.94499100 0.25000000 1 La La1 1 0.51706900 0.55500900 0.75000000 1 La La2 1 0.48293100 0.44499100 0.25000000 1 La La3 1 0.98293100 0.05500900 0.75000000 1 In In4 1 0.50000000 0.00000000 0.00000000 1 In In5 1 0.00000000 0.50000000 0.00000000 1 In In6 1 0.00000000 0.50000000 0.50000000 1 In In7 1 0.50000000 0.00000000 0.50000000 1 O O8 1 0.61964800 0.05032600 0.25000000 1 O O9 1 0.11964800 0.44967400 0.75000000 1 O O10 1 0.88035200 0.55032600 0.25000000 1 O O11 1 0.38035200 0.94967400 0.75000000 1 O O12 1 0.19484200 0.19727600 0.06350500 1 O O13 1 0.69484200 0.30272400 0.93649500 1 O O14 1 0.30515800 0.69727600 0.43649500 1 O O15 1 0.80515800 0.80272400 0.56350500 1 O O16 1 0.80515800 0.80272400 0.93649500 1 O O17 1 0.30515800 0.69727600 0.06350500 1 O O18 1 0.69484200 0.30272400 0.56350500 1 O O19 1 0.19484200 0.19727600 0.43649500 1 " 542767,mp-542767,False,0.0,-2.8907394159999997,2003,"# generated using pymatgen data_Sr2TmRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81811700 _cell_length_b 5.79596900 _cell_length_c 10.02429961 _cell_angle_alpha 54.92171641 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2TmRuO6 _chemical_formula_sum 'Sr4 Tm2 Ru2 O12' _cell_volume 276.63744775 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.02925100 0.24333200 0.75093300 1 Sr Sr1 1 0.52925100 0.75666800 0.74906700 1 Sr Sr2 1 0.97074900 0.75666800 0.24906700 1 Sr Sr3 1 0.47074900 0.24333200 0.25093300 1 Tm Tm4 1 0.00000000 0.50000000 0.00000000 1 Tm Tm5 1 0.50000000 0.50000000 0.50000000 1 Ru Ru6 1 0.00000000 0.00000000 0.50000000 1 Ru Ru7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.29580100 0.76570200 0.96469500 1 O O9 1 0.79580100 0.23429800 0.53530500 1 O O10 1 0.70419900 0.23429800 0.03530500 1 O O11 1 0.20419900 0.76570200 0.46469500 1 O O12 1 0.77160400 0.83392200 0.96419900 1 O O13 1 0.27160400 0.16607800 0.53580100 1 O O14 1 0.22839600 0.16607800 0.03580100 1 O O15 1 0.72839600 0.83392200 0.46419900 1 O O16 1 0.48536300 0.30411700 0.76343000 1 O O17 1 0.98536300 0.69588300 0.73657000 1 O O18 1 0.51463700 0.69588300 0.23657000 1 O O19 1 0.01463700 0.30411700 0.26343000 1 " 561072,mp-561072,False,0.0,-3.111958474833334,2003,"# generated using pymatgen data_Sr2DySbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92359800 _cell_length_b 5.86820500 _cell_length_c 10.16983640 _cell_angle_alpha 54.97925776 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2DySbO6 _chemical_formula_sum 'Sr4 Dy2 Sb2 O12' _cell_volume 289.50709355 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.46697400 0.24181600 0.25052300 1 Sr Sr1 1 0.03302600 0.24181600 0.75052300 1 Sr Sr2 1 0.53302600 0.75818400 0.74947700 1 Sr Sr3 1 0.96697400 0.75818400 0.24947700 1 Dy Dy4 1 0.50000000 0.50000000 0.50000000 1 Dy Dy5 1 0.00000000 0.50000000 0.00000000 1 Sb Sb6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.50000000 0.00000000 0.00000000 1 O O8 1 0.47903900 0.31233700 0.76431600 1 O O9 1 0.22629200 0.15566600 0.04173000 1 O O10 1 0.29952500 0.76709700 0.96049000 1 O O11 1 0.72629200 0.84433400 0.45827000 1 O O12 1 0.70047500 0.23290300 0.03951000 1 O O13 1 0.52096100 0.68766300 0.23568400 1 O O14 1 0.20047500 0.76709700 0.46049000 1 O O15 1 0.27370800 0.15566600 0.54173000 1 O O16 1 0.77370800 0.84433400 0.95827000 1 O O17 1 0.97903900 0.68766300 0.73568400 1 O O18 1 0.02096100 0.31233700 0.26431600 1 O O19 1 0.79952500 0.23290300 0.53951000 1 " 17792,mp-17792,False,0.0,-0.7981437237333334,2003,"# generated using pymatgen data_K2Hg3(GeS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.55284445 _cell_length_b 6.55284445 _cell_length_c 19.66467900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 96.90136249 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Hg3(GeS4)2 _chemical_formula_sum 'K4 Hg6 Ge4 S16' _cell_volume 838.27871199 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.84707800 0.45044300 0.88469300 1 K K1 1 0.45044300 0.84707800 0.11530700 1 K K2 1 0.34707800 0.95044300 0.61530700 1 K K3 1 0.95044300 0.34707800 0.38469300 1 Hg Hg4 1 0.30314500 0.39451800 0.75376000 1 Hg Hg5 1 0.39451800 0.30314500 0.24624000 1 Hg Hg6 1 0.80314500 0.89451800 0.74624000 1 Hg Hg7 1 0.89451800 0.80314500 0.25376000 1 Hg Hg8 1 0.02098600 0.02098600 0.00000000 1 Hg Hg9 1 0.52098600 0.52098600 0.50000000 1 Ge Ge10 1 0.36970300 0.95202600 0.86288300 1 Ge Ge11 1 0.95202600 0.36970300 0.13711700 1 Ge Ge12 1 0.86970300 0.45202600 0.63711700 1 Ge Ge13 1 0.45202600 0.86970300 0.36288300 1 S S14 1 0.20655400 0.41023900 0.63255900 1 S S15 1 0.41023900 0.20655400 0.36744100 1 S S16 1 0.70655400 0.91023900 0.86744100 1 S S17 1 0.91023900 0.70655400 0.13255900 1 S S18 1 0.32158200 0.28544900 0.87334200 1 S S19 1 0.28544900 0.32158200 0.12665800 1 S S20 1 0.82158200 0.78544900 0.62665800 1 S S21 1 0.78544900 0.82158200 0.37334200 1 S S22 1 0.24655500 0.78958500 0.95969500 1 S S23 1 0.78958500 0.24655500 0.04030500 1 S S24 1 0.74655500 0.28958500 0.54030500 1 S S25 1 0.28958500 0.74655500 0.45969500 1 S S26 1 0.22501500 0.81042100 0.77099200 1 S S27 1 0.81042100 0.22501500 0.22900800 1 S S28 1 0.31042100 0.72501500 0.27099200 1 S S29 1 0.72501500 0.31042100 0.72900800 1 " 6853,mp-6853,False,0.0,-3.0820380040217383,2003,"# generated using pymatgen data_Ca3TaGa3(SiO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.21188163 _cell_length_b 8.21188163 _cell_length_c 5.02681200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999704 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3TaGa3(SiO7)2 _chemical_formula_sum 'Ca3 Ta1 Ga3 Si2 O14' _cell_volume 293.56795617 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.00000000 0.42219500 0.00000000 1 Ca Ca1 1 0.57780500 0.57780500 0.00000000 1 Ca Ca2 1 0.42219500 0.00000000 0.00000000 1 Ta Ta3 1 0.00000000 0.00000000 0.00000000 1 Ga Ga4 1 0.25681500 0.25681500 0.50000000 1 Ga Ga5 1 0.74318500 0.00000000 0.50000000 1 Ga Ga6 1 0.00000000 0.74318500 0.50000000 1 Si Si7 1 0.33333300 0.66666700 0.55037400 1 Si Si8 1 0.66666700 0.33333300 0.44962600 1 O O9 1 0.08628500 0.22532300 0.23484400 1 O O10 1 0.77467700 0.86096200 0.23484400 1 O O11 1 0.13903800 0.91371500 0.23484400 1 O O12 1 0.86096200 0.77467700 0.76515600 1 O O13 1 0.91371500 0.13903800 0.76515600 1 O O14 1 0.22532300 0.08628500 0.76515600 1 O O15 1 0.32381900 0.47836100 0.69046800 1 O O16 1 0.52163900 0.84545800 0.69046800 1 O O17 1 0.15454200 0.67618100 0.69046800 1 O O18 1 0.33333300 0.66666700 0.22994300 1 O O19 1 0.66666700 0.33333300 0.77005700 1 O O20 1 0.47836100 0.32381900 0.30953200 1 O O21 1 0.67618100 0.15454200 0.30953200 1 O O22 1 0.84545800 0.52163900 0.30953200 1 " 562854,mp-562854,False,0.0,-2.6666130375391854,2003,"# generated using pymatgen data_CsNb2BiO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.49111200 _cell_length_b 5.58750400 _cell_length_c 11.66247700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNb2BiO7 _chemical_formula_sum 'Cs2 Nb4 Bi2 O14' _cell_volume 357.82357403 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25716700 0.24783400 0.50000000 1 Cs Cs1 1 0.74283300 0.74783400 0.50000000 1 Nb Nb2 1 0.24612000 0.75336500 0.79457500 1 Nb Nb3 1 0.75388000 0.25336500 0.20542500 1 Nb Nb4 1 0.75388000 0.25336500 0.79457500 1 Nb Nb5 1 0.24612000 0.75336500 0.20542500 1 Bi Bi6 1 0.27525200 0.18729900 0.00000000 1 Bi Bi7 1 0.72474800 0.68729900 0.00000000 1 O O8 1 0.44494400 0.07435600 0.81627700 1 O O9 1 0.96743900 0.98664300 0.84347300 1 O O10 1 0.77826500 0.24983400 0.35893600 1 O O11 1 0.96743900 0.98664300 0.15652700 1 O O12 1 0.03256100 0.48664300 0.15652700 1 O O13 1 0.67455500 0.29347200 0.00000000 1 O O14 1 0.22173500 0.74983400 0.64106400 1 O O15 1 0.55505600 0.57435600 0.81627700 1 O O16 1 0.32544500 0.79347200 0.00000000 1 O O17 1 0.55505600 0.57435600 0.18372300 1 O O18 1 0.77826500 0.24983400 0.64106400 1 O O19 1 0.22173500 0.74983400 0.35893600 1 O O20 1 0.44494400 0.07435600 0.18372300 1 O O21 1 0.03256100 0.48664300 0.84347300 1 " 7199,mp-7199,False,0.0,-1.2436162304166665,2003,"# generated using pymatgen data_RbPrTe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.99142100 _cell_length_b 6.99142100 _cell_length_c 9.35150000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbPrTe4 _chemical_formula_sum 'Rb2 Pr2 Te8' _cell_volume 457.10101700 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.00000000 1 Rb Rb1 1 0.00000000 0.00000000 0.00000000 1 Pr Pr2 1 0.50000000 0.50000000 0.50000000 1 Pr Pr3 1 0.00000000 0.00000000 0.50000000 1 Te Te4 1 0.35676800 0.85676800 0.29355400 1 Te Te5 1 0.14323200 0.35676800 0.29355400 1 Te Te6 1 0.85676800 0.64323200 0.29355400 1 Te Te7 1 0.35676800 0.14323200 0.70644600 1 Te Te8 1 0.64323200 0.85676800 0.70644600 1 Te Te9 1 0.64323200 0.14323200 0.29355400 1 Te Te10 1 0.85676800 0.35676800 0.70644600 1 Te Te11 1 0.14323200 0.64323200 0.70644600 1 " 7198,mp-7198,False,0.0,-1.24075293490625,2003,"# generated using pymatgen data_SrPSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.91295000 _cell_length_b 7.13022600 _cell_length_c 12.02173803 _cell_angle_alpha 55.47529320 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrPSe3 _chemical_formula_sum 'Sr4 P4 Se12' _cell_volume 558.82254976 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.89038800 0.71611500 0.74885300 1 Sr Sr1 1 0.39038800 0.28388500 0.75114700 1 Sr Sr2 1 0.10961200 0.28388500 0.25114700 1 Sr Sr3 1 0.60961200 0.71611500 0.24885300 1 P P4 1 0.89426400 0.37809300 0.56364800 1 P P5 1 0.39426400 0.62190700 0.93635200 1 P P6 1 0.10573600 0.62190700 0.43635200 1 P P7 1 0.60573600 0.37809300 0.06364800 1 Se Se8 1 0.49865000 0.13259300 0.26544800 1 Se Se9 1 0.99865000 0.86740700 0.23455200 1 Se Se10 1 0.50135000 0.86740700 0.73455200 1 Se Se11 1 0.00135000 0.13259300 0.76544800 1 Se Se12 1 0.69954200 0.22431000 0.95861800 1 Se Se13 1 0.19954200 0.77569000 0.54138200 1 Se Se14 1 0.30045800 0.77569000 0.04138200 1 Se Se15 1 0.80045800 0.22431000 0.45861800 1 Se Se16 1 0.80208900 0.60619000 0.05536800 1 Se Se17 1 0.30208900 0.39381000 0.44463200 1 Se Se18 1 0.19791100 0.39381000 0.94463200 1 Se Se19 1 0.69791100 0.60619000 0.55536800 1 " 7191,mp-7191,False,0.0,-0.7891176024999993,2003,"# generated using pymatgen data_Sr3GaN3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62718031 _cell_length_b 7.62718031 _cell_length_c 5.44643300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000271 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3GaN3 _chemical_formula_sum 'Sr6 Ga2 N6' _cell_volume 274.39160021 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.64223600 0.71340700 0.75000000 1 Sr Sr1 1 0.92882800 0.64223600 0.25000000 1 Sr Sr2 1 0.71340700 0.07117200 0.25000000 1 Sr Sr3 1 0.28659300 0.92882800 0.75000000 1 Sr Sr4 1 0.07117200 0.35776400 0.75000000 1 Sr Sr5 1 0.35776400 0.28659300 0.25000000 1 Ga Ga6 1 0.33333300 0.66666700 0.25000000 1 Ga Ga7 1 0.66666700 0.33333300 0.75000000 1 N N8 1 0.90491000 0.59843600 0.75000000 1 N N9 1 0.30647400 0.90491000 0.25000000 1 N N10 1 0.59843600 0.69352600 0.25000000 1 N N11 1 0.40156400 0.30647400 0.75000000 1 N N12 1 0.69352600 0.09509000 0.75000000 1 N N13 1 0.09509000 0.40156400 0.25000000 1 " 1196958,mp-1196958,False,0.01829080421051188,-2.3915229378947376,2003,"# generated using pymatgen data_V6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.75287100 _cell_length_b 10.25285200 _cell_length_c 12.22396817 _cell_angle_alpha 79.18337606 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V6O13 _chemical_formula_sum 'V12 O26' _cell_volume 461.99256503 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.25134600 0.36034800 0.08201000 1 V V1 1 0.74865400 0.36034800 0.58201000 1 V V2 1 0.24767600 0.63160100 0.90928500 1 V V3 1 0.75232400 0.63160100 0.40928500 1 V V4 1 0.24801400 0.36336000 0.78045200 1 V V5 1 0.75198600 0.36336000 0.28045200 1 V V6 1 0.25174100 0.62930700 0.21048500 1 V V7 1 0.74825900 0.62930700 0.71048500 1 V V8 1 0.29341200 0.99277100 0.15157200 1 V V9 1 0.70658800 0.99277100 0.65157200 1 V V10 1 0.23194800 0.00021100 0.85526100 1 V V11 1 0.76805200 0.00021100 0.35526100 1 O O12 1 0.25832500 0.99592400 0.31374900 1 O O13 1 0.74167500 0.99592400 0.81374900 1 O O14 1 0.24863000 0.38130400 0.61455800 1 O O15 1 0.75137000 0.38130400 0.11455800 1 O O16 1 0.25174900 0.40897400 0.24043300 1 O O17 1 0.74825100 0.40897400 0.74043300 1 O O18 1 0.25005400 0.99556600 0.99658700 1 O O19 1 0.74994600 0.99556600 0.49658700 1 O O20 1 0.25448400 0.19339800 0.11067100 1 O O21 1 0.74551600 0.19339800 0.61067100 1 O O22 1 0.24176200 0.19547500 0.81873800 1 O O23 1 0.75823800 0.19547500 0.31873800 1 O O24 1 0.24935800 0.40441700 0.93564200 1 O O25 1 0.75064200 0.40441700 0.43564200 1 O O26 1 0.23955300 0.99580000 0.67541500 1 O O27 1 0.76044700 0.99580000 0.17541500 1 O O28 1 0.25230200 0.60935600 0.37650900 1 O O29 1 0.74769800 0.60935600 0.87650900 1 O O30 1 0.24820700 0.58415400 0.75016500 1 O O31 1 0.75179300 0.58415400 0.25016500 1 O O32 1 0.24318900 0.79755400 0.88227700 1 O O33 1 0.75681100 0.79755400 0.38227700 1 O O34 1 0.25659700 0.79814300 0.17392900 1 O O35 1 0.74340300 0.79814300 0.67392900 1 O O36 1 0.25012600 0.58708500 0.05581900 1 O O37 1 0.74987400 0.58708500 0.55581900 1 " 561875,mp-561875,False,0.005118055416661882,-1.5255478389798853,2003,"# generated using pymatgen data_Na5Co2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.55517841 _cell_length_b 8.55517841 _cell_length_c 11.50046418 _cell_angle_alpha 77.10177592 _cell_angle_beta 77.10177592 _cell_angle_gamma 57.04790427 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Co2O5 _chemical_formula_sum 'Na20 Co8 O20' _cell_volume 683.14333177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.32861700 0.99953800 0.96011300 1 Na Na1 1 0.62133600 0.40302100 0.37673900 1 Na Na2 1 0.99953800 0.32861700 0.46011300 1 Na Na3 1 0.59697900 0.37866400 0.12326100 1 Na Na4 1 0.40302100 0.62133600 0.87673900 1 Na Na5 1 0.98871300 0.79825700 0.81000600 1 Na Na6 1 0.37866400 0.59697900 0.62326100 1 Na Na7 1 0.79825700 0.98871300 0.31000600 1 Na Na8 1 0.60321900 0.79364600 0.48310600 1 Na Na9 1 0.67138300 0.00046200 0.03988700 1 Na Na10 1 0.43409300 0.77782800 0.21186100 1 Na Na11 1 0.39678100 0.20635400 0.51689400 1 Na Na12 1 0.20174300 0.01128700 0.68999400 1 Na Na13 1 0.20635400 0.39678100 0.01689400 1 Na Na14 1 0.22217200 0.56590700 0.28813900 1 Na Na15 1 0.79364600 0.60321900 0.98310600 1 Na Na16 1 0.00046200 0.67138300 0.53988700 1 Na Na17 1 0.56590700 0.22217200 0.78813900 1 Na Na18 1 0.01128700 0.20174300 0.18999400 1 Na Na19 1 0.77782800 0.43409300 0.71186100 1 Co Co20 1 0.18385400 0.91545000 0.44308100 1 Co Co21 1 0.38601100 0.14444000 0.26807400 1 Co Co22 1 0.08455000 0.81614600 0.05691900 1 Co Co23 1 0.85556000 0.61398900 0.23192600 1 Co Co24 1 0.81614600 0.08455000 0.55691900 1 Co Co25 1 0.91545000 0.18385400 0.94308100 1 Co Co26 1 0.14444000 0.38601100 0.76807400 1 Co Co27 1 0.61398900 0.85556000 0.73192600 1 O O28 1 0.32275100 0.68423000 0.08994300 1 O O29 1 0.30711700 0.04285600 0.42883000 1 O O30 1 0.31577000 0.67724900 0.41005700 1 O O31 1 0.90541100 0.64828200 0.36618900 1 O O32 1 0.09458900 0.35171800 0.63381100 1 O O33 1 0.64828200 0.90541100 0.86618900 1 O O34 1 0.26392100 0.48529600 0.80745800 1 O O35 1 0.04285600 0.30711700 0.92883000 1 O O36 1 0.73607900 0.51470400 0.19254200 1 O O37 1 0.48529600 0.26392100 0.30745800 1 O O38 1 0.10260200 0.93965300 0.89231000 1 O O39 1 0.95714400 0.69288300 0.07117000 1 O O40 1 0.51470400 0.73607900 0.69254200 1 O O41 1 0.89739800 0.06034700 0.10769000 1 O O42 1 0.68423000 0.32275100 0.58994300 1 O O43 1 0.06034700 0.89739800 0.60769000 1 O O44 1 0.35171800 0.09458900 0.13381100 1 O O45 1 0.93965300 0.10260200 0.39231000 1 O O46 1 0.67724900 0.31577000 0.91005700 1 O O47 1 0.69288300 0.95714400 0.57117000 1 " 561437,mp-561437,False,0.0,-3.172504027499999,2003,"# generated using pymatgen data_Al2Ge(O2F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81793000 _cell_length_b 8.63171400 _cell_length_c 9.08740400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2Ge(O2F)2 _chemical_formula_sum 'Al8 Ge4 O16 F8' _cell_volume 377.91781410 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.59363800 0.08219400 0.86897000 1 Al Al1 1 0.09363800 0.91780600 0.63103000 1 Al Al2 1 0.40636200 0.58219400 0.13103000 1 Al Al3 1 0.40636200 0.91780600 0.13103000 1 Al Al4 1 0.90636200 0.41780600 0.36897000 1 Al Al5 1 0.09363800 0.58219400 0.63103000 1 Al Al6 1 0.90636200 0.08219400 0.36897000 1 Al Al7 1 0.59363800 0.41780600 0.86897000 1 Ge Ge8 1 0.39932900 0.25000000 0.55998900 1 Ge Ge9 1 0.60067100 0.75000000 0.44001100 1 Ge Ge10 1 0.89932900 0.75000000 0.94001100 1 Ge Ge11 1 0.10067100 0.25000000 0.05998900 1 O O12 1 0.20411300 0.08405900 0.50912400 1 O O13 1 0.45871800 0.25000000 0.75377100 1 O O14 1 0.79588700 0.91594100 0.49087600 1 O O15 1 0.78034300 0.25000000 0.96456400 1 O O16 1 0.54128200 0.75000000 0.24622900 1 O O17 1 0.20411300 0.41594100 0.50912400 1 O O18 1 0.29588700 0.08405900 0.00912400 1 O O19 1 0.95871800 0.75000000 0.74622900 1 O O20 1 0.29588700 0.41594100 0.00912400 1 O O21 1 0.21965700 0.75000000 0.03543600 1 O O22 1 0.70411300 0.91594100 0.99087600 1 O O23 1 0.28034300 0.75000000 0.53543600 1 O O24 1 0.71965700 0.25000000 0.46456400 1 O O25 1 0.70411300 0.58405900 0.99087600 1 O O26 1 0.79588700 0.58405900 0.49087600 1 O O27 1 0.04128200 0.25000000 0.25377100 1 F F28 1 0.10431600 0.94746400 0.25082300 1 F F29 1 0.10431600 0.55253600 0.25082300 1 F F30 1 0.39568400 0.55253600 0.75082300 1 F F31 1 0.60431600 0.05253600 0.24917700 1 F F32 1 0.89568400 0.05253600 0.74917700 1 F F33 1 0.39568400 0.94746400 0.75082300 1 F F34 1 0.60431600 0.44746400 0.24917700 1 F F35 1 0.89568400 0.44746400 0.74917700 1 " 561491,mp-561491,False,0.0,-3.225967071227587,2003,"# generated using pymatgen data_KNaMg2Si4(O5F)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.30965762 _cell_length_b 5.30965762 _cell_length_c 10.42862954 _cell_angle_alpha 84.30754394 _cell_angle_beta 84.30754394 _cell_angle_gamma 119.49131387 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNaMg2Si4(O5F)2 _chemical_formula_sum 'K1 Na1 Mg2 Si4 O10 F2' _cell_volume 250.90602344 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 Na Na1 1 0.00000000 0.00000000 0.50000000 1 Mg Mg2 1 0.33401800 0.66598200 0.50000000 1 Mg Mg3 1 0.66598200 0.33401800 0.50000000 1 Si Si4 1 0.91104000 0.25122700 0.77260500 1 Si Si5 1 0.74877300 0.08896000 0.22739500 1 Si Si6 1 0.25122700 0.91104000 0.77260500 1 Si Si7 1 0.08896000 0.74877300 0.22739500 1 O O8 1 0.32239700 0.95895900 0.61653800 1 O O9 1 0.05195800 0.05195800 0.82910600 1 O O10 1 0.06067800 0.55551100 0.83874200 1 O O11 1 0.93932200 0.44448900 0.16125800 1 O O12 1 0.67760300 0.04104100 0.38346200 1 O O13 1 0.94804200 0.94804200 0.17089400 1 O O14 1 0.95895900 0.32239700 0.61653800 1 O O15 1 0.44448900 0.93932200 0.16125800 1 O O16 1 0.04104100 0.67760300 0.38346200 1 O O17 1 0.55551100 0.06067800 0.83874200 1 F F18 1 0.40525900 0.40525900 0.39259500 1 F F19 1 0.59474100 0.59474100 0.60740500 1 " 561849,mp-561849,False,0.014237993250006298,-2.9420871612499995,2003,"# generated using pymatgen data_Gd2S2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94368496 _cell_length_b 7.01850300 _cell_length_c 8.37376087 _cell_angle_alpha 90.00000000 _cell_angle_beta 99.07333813 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2S2O _chemical_formula_sum 'Gd8 S8 O4' _cell_volume 402.98285604 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.24966300 0.44524400 0.86250100 1 Gd Gd1 1 0.75033700 0.55475600 0.13749900 1 Gd Gd2 1 0.18278700 0.35966600 0.42226200 1 Gd Gd3 1 0.68278700 0.14033400 0.42226200 1 Gd Gd4 1 0.74966300 0.05475600 0.86250100 1 Gd Gd5 1 0.25033700 0.94524400 0.13749900 1 Gd Gd6 1 0.81721300 0.64033400 0.57773800 1 Gd Gd7 1 0.31721300 0.85966600 0.57773800 1 S S8 1 0.57111300 0.36145500 0.67847000 1 S S9 1 0.92888700 0.86145500 0.32153000 1 S S10 1 0.52964900 0.22407500 0.07663800 1 S S11 1 0.47035100 0.77592500 0.92336200 1 S S12 1 0.07111300 0.13854500 0.67847000 1 S S13 1 0.02964900 0.27592500 0.07663800 1 S S14 1 0.97035100 0.72407500 0.92336200 1 S S15 1 0.42888700 0.63854500 0.32153000 1 O O16 1 0.64912100 0.91282100 0.61740500 1 O O17 1 0.85087900 0.41282100 0.38259500 1 O O18 1 0.14912100 0.58717900 0.61740500 1 O O19 1 0.35087900 0.08717900 0.38259500 1 " 21652,mp-21652,False,0.08150007418750249,-2.424332779958333,2003,"# generated using pymatgen data_Sr8CaCu4(ReO8)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.07886900 _cell_length_b 8.07886900 _cell_length_c 8.07886900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr8CaCu4(ReO8)3 _chemical_formula_sum 'Sr8 Ca1 Cu4 Re3 O24' _cell_volume 527.29262625 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.72953500 0.27046500 0.27046500 1 Sr Sr1 1 0.27046500 0.27046500 0.72953500 1 Sr Sr2 1 0.27046500 0.27046500 0.27046500 1 Sr Sr3 1 0.72953500 0.72953500 0.72953500 1 Sr Sr4 1 0.27046500 0.72953500 0.72953500 1 Sr Sr5 1 0.72953500 0.27046500 0.72953500 1 Sr Sr6 1 0.27046500 0.72953500 0.27046500 1 Sr Sr7 1 0.72953500 0.72953500 0.27046500 1 Ca Ca8 1 0.00000000 0.00000000 0.00000000 1 Cu Cu9 1 0.50000000 0.50000000 0.50000000 1 Cu Cu10 1 0.00000000 0.50000000 0.50000000 1 Cu Cu11 1 0.50000000 0.50000000 0.00000000 1 Cu Cu12 1 0.50000000 0.00000000 0.50000000 1 Re Re13 1 0.50000000 0.00000000 0.00000000 1 Re Re14 1 0.00000000 0.00000000 0.50000000 1 Re Re15 1 0.00000000 0.50000000 0.00000000 1 O O16 1 0.76343300 0.00000000 0.50000000 1 O O17 1 0.76343300 0.50000000 0.00000000 1 O O18 1 0.50000000 0.00000000 0.76343300 1 O O19 1 0.00000000 0.76343300 0.50000000 1 O O20 1 0.50000000 0.00000000 0.23656700 1 O O21 1 0.00000000 0.23656700 0.50000000 1 O O22 1 0.50000000 0.76343300 0.00000000 1 O O23 1 0.50000000 0.23656700 0.00000000 1 O O24 1 0.00000000 0.50000000 0.23656700 1 O O25 1 0.00000000 0.50000000 0.76343300 1 O O26 1 0.23656700 0.00000000 0.50000000 1 O O27 1 0.23656700 0.50000000 0.00000000 1 O O28 1 0.75363100 0.50000000 0.50000000 1 O O29 1 0.50000000 0.75363100 0.50000000 1 O O30 1 0.50000000 0.24636900 0.50000000 1 O O31 1 0.50000000 0.50000000 0.24636900 1 O O32 1 0.27003700 0.00000000 0.00000000 1 O O33 1 0.00000000 0.00000000 0.72996300 1 O O34 1 0.00000000 0.00000000 0.27003700 1 O O35 1 0.00000000 0.27003700 0.00000000 1 O O36 1 0.00000000 0.72996300 0.00000000 1 O O37 1 0.72996300 0.00000000 0.00000000 1 O O38 1 0.24636900 0.50000000 0.50000000 1 O O39 1 0.50000000 0.50000000 0.75363100 1 " 549711,mp-549711,False,0.0,-2.374020657,2003,"# generated using pymatgen data_CaFeClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45022270 _cell_length_b 5.45022270 _cell_length_c 8.83219163 _cell_angle_alpha 76.73761116 _cell_angle_beta 76.73761116 _cell_angle_gamma 41.69386874 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaFeClO2 _chemical_formula_sum 'Ca2 Fe2 Cl2 O4' _cell_volume 169.16887673 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.39241300 0.39241300 0.79200100 1 Ca Ca1 1 0.60758700 0.60758700 0.20799900 1 Fe Fe2 1 0.86075200 0.86075200 0.50197200 1 Fe Fe3 1 0.13924800 0.13924800 0.49802800 1 Cl Cl4 1 0.66540500 0.66540500 0.87699700 1 Cl Cl5 1 0.33459500 0.33459500 0.12300300 1 O O6 1 0.31473100 0.31473100 0.55769400 1 O O7 1 0.97580900 0.97580900 0.66178800 1 O O8 1 0.02419100 0.02419100 0.33821200 1 O O9 1 0.68526900 0.68526900 0.44230600 1 " 7126,mp-7126,False,0.0,-0.39482454694444397,2003,"# generated using pymatgen data_TiSnSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.95215616 _cell_length_b 10.16575969 _cell_length_c 5.63826240 _cell_angle_alpha 82.38900182 _cell_angle_beta 66.92897938 _cell_angle_gamma 30.68201880 _symmetry_Int_Tables_number 1 _chemical_formula_structural TiSnSb _chemical_formula_sum 'Ti4 Sn4 Sb4' _cell_volume 265.25259367 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.12357100 0.12357100 0.37642900 1 Ti Ti1 1 0.37642900 0.37642900 0.12357100 1 Ti Ti2 1 0.12642900 0.12642900 0.87357100 1 Ti Ti3 1 0.87357100 0.87357100 0.12642900 1 Sn Sn4 1 0.41723100 0.08276900 0.41723100 1 Sn Sn5 1 0.08276900 0.41723100 0.08276900 1 Sn Sn6 1 0.83276900 0.16723100 0.83276900 1 Sn Sn7 1 0.16723100 0.83276900 0.16723100 1 Sb Sb8 1 0.67232000 0.67232000 0.82768000 1 Sb Sb9 1 0.82768000 0.82768000 0.67232000 1 Sb Sb10 1 0.57768000 0.57768000 0.42232000 1 Sb Sb11 1 0.42232000 0.42232000 0.57768000 1 " 19324,mp-19324,False,0.0,-2.995898797,2003,"# generated using pymatgen data_Ca2MgWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63732400 _cell_length_b 5.47486900 _cell_length_c 9.53096899 _cell_angle_alpha 55.11890557 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2MgWO6 _chemical_formula_sum 'Ca4 Mg2 W2 O12' _cell_volume 241.31148976 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.94917500 0.76451200 0.24751200 1 Ca Ca1 1 0.44917500 0.23548800 0.25248800 1 Ca Ca2 1 0.55082500 0.76451200 0.74751200 1 Ca Ca3 1 0.05082500 0.23548800 0.75248800 1 Mg Mg4 1 0.50000000 0.00000000 0.00000000 1 Mg Mg5 1 0.00000000 0.00000000 0.50000000 1 W W6 1 0.00000000 0.50000000 0.00000000 1 W W7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.69530500 0.83269100 0.45500000 1 O O9 1 0.19530500 0.16730900 0.04500000 1 O O10 1 0.30469500 0.16730900 0.54500000 1 O O11 1 0.80469500 0.83269100 0.95500000 1 O O12 1 0.78465300 0.25672100 0.55153000 1 O O13 1 0.28465300 0.74327900 0.94847000 1 O O14 1 0.21534700 0.74327900 0.44847000 1 O O15 1 0.71534700 0.25672100 0.05153000 1 O O16 1 0.53058300 0.64854200 0.25928100 1 O O17 1 0.03058300 0.35145800 0.24071900 1 O O18 1 0.46941700 0.35145800 0.74071900 1 O O19 1 0.96941700 0.64854200 0.75928100 1 " 1095100,mp-1095100,False,0.0,-0.5261892349999997,2003,"# generated using pymatgen data_U2SnIr2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.69275400 _cell_length_b 7.69275400 _cell_length_c 3.53031700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2SnIr2 _chemical_formula_sum 'U4 Sn2 Ir4' _cell_volume 208.91873786 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.16984800 0.33015200 0.00000000 1 U U1 1 0.83015200 0.66984800 0.00000000 1 U U2 1 0.66984800 0.16984800 0.00000000 1 U U3 1 0.33015200 0.83015200 0.00000000 1 Sn Sn4 1 0.00000000 0.00000000 0.50000000 1 Sn Sn5 1 0.50000000 0.50000000 0.50000000 1 Ir Ir6 1 0.36648900 0.13351100 0.50000000 1 Ir Ir7 1 0.63351100 0.86648900 0.50000000 1 Ir Ir8 1 0.86648900 0.36648900 0.50000000 1 Ir Ir9 1 0.13351100 0.63351100 0.50000000 1 " 1095152,mp-1095152,False,0.0,-0.8048454749999998,2003,"# generated using pymatgen data_Lu2InAu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.93960500 _cell_length_b 7.93960500 _cell_length_c 3.59643100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu2InAu2 _chemical_formula_sum 'Lu4 In2 Au4' _cell_volume 226.70939898 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.16860000 0.33140000 0.00000000 1 Lu Lu1 1 0.83140000 0.66860000 0.00000000 1 Lu Lu2 1 0.66860000 0.16860000 0.00000000 1 Lu Lu3 1 0.33140000 0.83140000 0.00000000 1 In In4 1 0.00000000 0.00000000 0.50000000 1 In In5 1 0.50000000 0.50000000 0.50000000 1 Au Au6 1 0.37054300 0.12945700 0.50000000 1 Au Au7 1 0.62945700 0.87054300 0.50000000 1 Au Au8 1 0.87054300 0.37054300 0.50000000 1 Au Au9 1 0.12945700 0.62945700 0.50000000 1 " 7062,mp-7062,False,0.01543781749999873,-0.09721566999999946,2003,"# generated using pymatgen data_Mg3Al9FeSi5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63447981 _cell_length_b 6.63447981 _cell_length_c 7.86912000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999809 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Al9FeSi5 _chemical_formula_sum 'Mg3 Al9 Fe1 Si5' _cell_volume 299.96498446 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.41827600 0.00000000 0.50000000 1 Mg Mg1 1 0.00000000 0.41827600 0.50000000 1 Mg Mg2 1 0.58172400 0.58172400 0.50000000 1 Al Al3 1 0.62383700 0.62383700 0.00000000 1 Al Al4 1 0.00000000 0.37616300 0.00000000 1 Al Al5 1 0.75066900 0.00000000 0.77695500 1 Al Al6 1 0.37616300 0.00000000 0.00000000 1 Al Al7 1 0.00000000 0.75066900 0.77695500 1 Al Al8 1 0.75066900 0.00000000 0.22304500 1 Al Al9 1 0.00000000 0.75066900 0.22304500 1 Al Al10 1 0.24933100 0.24933100 0.77695500 1 Al Al11 1 0.24933100 0.24933100 0.22304500 1 Fe Fe12 1 0.00000000 0.00000000 0.00000000 1 Si Si13 1 0.66666700 0.33333300 0.23790100 1 Si Si14 1 0.66666700 0.33333300 0.76209900 1 Si Si15 1 0.00000000 0.00000000 0.50000000 1 Si Si16 1 0.33333300 0.66666700 0.76209900 1 Si Si17 1 0.33333300 0.66666700 0.23790100 1 " 561635,mp-561635,False,0.0,-1.7338471111330054,2003,"# generated using pymatgen data_CsSmSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.49623300 _cell_length_b 6.80302600 _cell_length_c 18.05905400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSmSiS4 _chemical_formula_sum 'Cs4 Sm4 Si4 S16' _cell_volume 798.10259098 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.00350800 0.50643000 0.46647200 1 Cs Cs1 1 0.49649200 0.49357000 0.96647200 1 Cs Cs2 1 0.99649200 0.00643000 0.03352800 1 Cs Cs3 1 0.50350800 0.99357000 0.53352800 1 Sm Sm4 1 0.20751700 0.52076400 0.72829000 1 Sm Sm5 1 0.70751700 0.97923600 0.27171000 1 Sm Sm6 1 0.79248300 0.02076400 0.77171000 1 Sm Sm7 1 0.29248300 0.47923600 0.22829000 1 Si Si8 1 0.79001200 0.51567600 0.16771700 1 Si Si9 1 0.29001200 0.98432400 0.83228300 1 Si Si10 1 0.70998800 0.48432400 0.66771700 1 Si Si11 1 0.20998800 0.01567600 0.33228300 1 S S12 1 0.54951900 0.98882800 0.90285600 1 S S13 1 0.60861000 0.25344900 0.15564200 1 S S14 1 0.11276800 0.07032300 0.22134300 1 S S15 1 0.42889400 0.24432800 0.35378200 1 S S16 1 0.38723200 0.92967700 0.72134300 1 S S17 1 0.39139000 0.75344900 0.34435800 1 S S18 1 0.89139000 0.74655100 0.65564200 1 S S19 1 0.61276800 0.42967700 0.77865700 1 S S20 1 0.95048100 0.01117200 0.40285600 1 S S21 1 0.57110600 0.74432800 0.14621800 1 S S22 1 0.04951900 0.51117200 0.09714400 1 S S23 1 0.07110600 0.75567200 0.85378200 1 S S24 1 0.10861000 0.24655100 0.84435800 1 S S25 1 0.92889400 0.25567200 0.64621800 1 S S26 1 0.45048100 0.48882800 0.59714400 1 S S27 1 0.88723200 0.57032300 0.27865700 1 " 11726,mp-11726,False,0.0,-0.5679912274999991,2003,"# generated using pymatgen data_LaSi4Ni9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96714850 _cell_length_b 7.96714850 _cell_length_c 7.96714850 _cell_angle_alpha 121.00716574 _cell_angle_beta 121.00716574 _cell_angle_gamma 88.26421403 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSi4Ni9 _chemical_formula_sum 'La2 Si8 Ni18' _cell_volume 351.97776140 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.75000000 0.00000000 1 La La1 1 0.25000000 0.25000000 0.00000000 1 Si Si2 1 0.44700600 0.94700600 0.15944000 1 Si Si3 1 0.21243400 0.71243400 0.15944000 1 Si Si4 1 0.71243400 0.55299400 0.50000000 1 Si Si5 1 0.94700600 0.78756600 0.50000000 1 Si Si6 1 0.28756600 0.44700600 0.50000000 1 Si Si7 1 0.78756600 0.28756600 0.84056000 1 Si Si8 1 0.55299400 0.05299400 0.84056000 1 Si Si9 1 0.05299400 0.21243400 0.50000000 1 Ni Ni10 1 0.56879800 0.70425400 0.27305200 1 Ni Ni11 1 0.79574600 0.93120200 0.72694800 1 Ni Ni12 1 0.31574200 0.81574200 0.76184400 1 Ni Ni13 1 0.81574200 0.05389800 0.50000000 1 Ni Ni14 1 0.43120200 0.29574600 0.72694800 1 Ni Ni15 1 0.18425800 0.94610200 0.50000000 1 Ni Ni16 1 0.44610200 0.68425800 0.50000000 1 Ni Ni17 1 0.94610200 0.44610200 0.76184400 1 Ni Ni18 1 0.68425800 0.18425800 0.23815600 1 Ni Ni19 1 0.05389800 0.55389800 0.23815600 1 Ni Ni20 1 0.50000000 0.00000000 0.50000000 1 Ni Ni21 1 0.00000000 0.50000000 0.50000000 1 Ni Ni22 1 0.29574600 0.56879800 0.86454500 1 Ni Ni23 1 0.93120200 0.20425400 0.13545500 1 Ni Ni24 1 0.06879800 0.79574600 0.86454500 1 Ni Ni25 1 0.20425400 0.06879800 0.27305200 1 Ni Ni26 1 0.55389800 0.31574200 0.50000000 1 Ni Ni27 1 0.70425400 0.43120200 0.13545500 1 " 11733,mp-11733,False,0.0,-1.090059401,2003,"# generated using pymatgen data_Lu3InN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.68434000 _cell_length_b 4.68434000 _cell_length_c 4.68434000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3InN _chemical_formula_sum 'Lu3 In1 N1' _cell_volume 102.78866578 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.50000000 0.50000000 0.00000000 1 Lu Lu1 1 0.00000000 0.50000000 0.50000000 1 Lu Lu2 1 0.50000000 0.00000000 0.50000000 1 In In3 1 0.00000000 0.00000000 0.00000000 1 N N4 1 0.50000000 0.50000000 0.50000000 1 " 549580,mp-549580,False,0.37221322545454516,-1.2689623221212123,2003,"# generated using pymatgen data_Sr2Cu3(IO2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.62104884 _cell_length_b 9.62104884 _cell_length_c 9.62104884 _cell_angle_alpha 145.63744717 _cell_angle_beta 145.63744717 _cell_angle_gamma 49.38559095 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2Cu3(IO2)2 _chemical_formula_sum 'Sr2 Cu3 I2 O4' _cell_volume 282.41646518 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.85060100 0.85060100 0.00000000 1 Sr Sr1 1 0.14939900 0.14939900 0.00000000 1 Cu Cu2 1 0.50000000 0.00000000 0.50000000 1 Cu Cu3 1 0.00000000 0.50000000 0.50000000 1 Cu Cu4 1 0.00000000 0.00000000 0.00000000 1 I I5 1 0.75000000 0.25000000 0.50000000 1 I I6 1 0.25000000 0.75000000 0.50000000 1 O O7 1 0.22865300 0.77134700 0.00000000 1 O O8 1 0.22865300 0.22865300 0.45730600 1 O O9 1 0.77134700 0.77134700 0.54269400 1 O O10 1 0.77134700 0.22865300 0.00000000 1 " 7205,mp-7205,False,0.0,-2.6540285472619045,2003,"# generated using pymatgen data_LiInSiO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.91256900 _cell_length_b 6.15251900 _cell_length_c 10.64097100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiInSiO4 _chemical_formula_sum 'Li4 In4 Si4 O16' _cell_volume 321.61988070 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.00000000 1 Li Li1 1 0.50000000 0.00000000 0.50000000 1 Li Li2 1 0.00000000 0.50000000 0.00000000 1 Li Li3 1 0.50000000 0.50000000 0.50000000 1 In In4 1 0.02123500 0.75000000 0.27571400 1 In In5 1 0.47876500 0.75000000 0.77571400 1 In In6 1 0.97876500 0.25000000 0.72428600 1 In In7 1 0.52123500 0.25000000 0.22428600 1 Si Si8 1 0.57575000 0.75000000 0.08878500 1 Si Si9 1 0.92425000 0.75000000 0.58878500 1 Si Si10 1 0.42425000 0.25000000 0.91121500 1 Si Si11 1 0.07575000 0.25000000 0.41121500 1 O O12 1 0.77172100 0.54208200 0.66283500 1 O O13 1 0.22827900 0.45791800 0.33716500 1 O O14 1 0.72827900 0.54208200 0.16283500 1 O O15 1 0.77172100 0.95791800 0.66283500 1 O O16 1 0.27172100 0.04208200 0.83716500 1 O O17 1 0.75438800 0.25000000 0.90235700 1 O O18 1 0.27172100 0.45791800 0.83716500 1 O O19 1 0.22827900 0.04208200 0.33716500 1 O O20 1 0.24561200 0.75000000 0.09764300 1 O O21 1 0.74561200 0.25000000 0.40235700 1 O O22 1 0.70527000 0.75000000 0.94680200 1 O O23 1 0.25438800 0.75000000 0.59764300 1 O O24 1 0.79473000 0.75000000 0.44680200 1 O O25 1 0.20527000 0.25000000 0.55319800 1 O O26 1 0.29473000 0.25000000 0.05319800 1 O O27 1 0.72827900 0.95791800 0.16283500 1 " 562909,mp-562909,False,0.01749928171875048,-2.5106654070330463,2003,"# generated using pymatgen data_Sr4Mn2CoO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.69705031 _cell_length_b 9.69705031 _cell_length_c 7.88733400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000212 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr4Mn2CoO9 _chemical_formula_sum 'Sr12 Mn6 Co3 O27' _cell_volume 642.30329818 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33345100 0.30955000 0.75020100 1 Sr Sr1 1 0.66654900 0.97609900 0.24979900 1 Sr Sr2 1 0.00000000 0.35751200 0.50000000 1 Sr Sr3 1 0.64248800 0.64248800 0.50000000 1 Sr Sr4 1 0.30955000 0.33345100 0.24979900 1 Sr Sr5 1 0.00000000 0.32759800 0.00000000 1 Sr Sr6 1 0.67240200 0.67240200 0.00000000 1 Sr Sr7 1 0.97609900 0.66654900 0.75020100 1 Sr Sr8 1 0.35751200 0.00000000 0.50000000 1 Sr Sr9 1 0.02390100 0.69045000 0.24979900 1 Sr Sr10 1 0.32759800 0.00000000 0.00000000 1 Sr Sr11 1 0.69045000 0.02390100 0.75020100 1 Mn Mn12 1 0.00000000 0.00000000 0.83536000 1 Mn Mn13 1 0.66666700 0.33333300 0.92775100 1 Mn Mn14 1 0.33333300 0.66666700 0.07224900 1 Mn Mn15 1 0.33333300 0.66666700 0.40538600 1 Mn Mn16 1 0.00000000 0.00000000 0.16464000 1 Mn Mn17 1 0.66666700 0.33333300 0.59461400 1 Co Co18 1 0.66666700 0.33333300 0.25897400 1 Co Co19 1 0.00000000 0.00000000 0.50000000 1 Co Co20 1 0.33333300 0.66666700 0.74102600 1 O O21 1 0.68219600 0.18152700 0.45565100 1 O O22 1 0.83507400 0.84292100 0.69785700 1 O O23 1 0.34871800 0.82964800 0.24044100 1 O O24 1 0.31780400 0.49933000 0.54434900 1 O O25 1 0.49933000 0.31780400 0.45565100 1 O O26 1 0.00000000 0.84773500 0.00000000 1 O O27 1 0.17035200 0.51907000 0.24044100 1 O O28 1 0.18295300 0.67944200 0.93412700 1 O O29 1 0.67944200 0.18295300 0.06587300 1 O O30 1 0.82964800 0.34871800 0.75955900 1 O O31 1 0.32055800 0.50351200 0.93412700 1 O O32 1 0.16492600 0.00784700 0.30214300 1 O O33 1 0.18152700 0.68219600 0.54434900 1 O O34 1 0.81847300 0.50067000 0.45565100 1 O O35 1 0.84773500 0.00000000 0.00000000 1 O O36 1 0.15226500 0.15226500 0.00000000 1 O O37 1 0.65128200 0.48093000 0.75955900 1 O O38 1 0.49648800 0.81704700 0.93412700 1 O O39 1 0.99215300 0.15707900 0.30214300 1 O O40 1 0.00784700 0.16492600 0.69785700 1 O O41 1 0.50351200 0.32055800 0.06587300 1 O O42 1 0.48093000 0.65128200 0.24044100 1 O O43 1 0.50067000 0.81847300 0.54434900 1 O O44 1 0.84292100 0.83507400 0.30214300 1 O O45 1 0.15707900 0.99215300 0.69785700 1 O O46 1 0.51907000 0.17035200 0.75955900 1 O O47 1 0.81704700 0.49648800 0.06587300 1 " 11668,mp-11668,False,0.0,-0.40900751136363667,2003,"# generated using pymatgen data_Sm2(Zn2Ge)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.64938275 _cell_length_b 7.64938275 _cell_length_c 4.07600900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000648 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2(Zn2Ge)3 _chemical_formula_sum 'Sm2 Zn6 Ge3' _cell_volume 206.54682419 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.66666700 0.33333300 0.00000000 1 Sm Sm1 1 0.33333300 0.66666700 0.00000000 1 Zn Zn2 1 0.71386900 0.00000000 0.50000000 1 Zn Zn3 1 0.00000000 0.71386900 0.50000000 1 Zn Zn4 1 0.19049400 0.00000000 0.00000000 1 Zn Zn5 1 0.80950600 0.80950600 0.00000000 1 Zn Zn6 1 0.28613100 0.28613100 0.50000000 1 Zn Zn7 1 0.00000000 0.19049400 0.00000000 1 Ge Ge8 1 0.38576100 0.00000000 0.50000000 1 Ge Ge9 1 0.61423900 0.61423900 0.50000000 1 Ge Ge10 1 0.00000000 0.38576100 0.50000000 1 " 7210,mp-7210,False,0.0,-2.241527818148148,2003,"# generated using pymatgen data_Cd2B2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52274700 _cell_length_b 6.46814862 _cell_length_c 10.07804132 _cell_angle_alpha 105.80392648 _cell_angle_beta 91.32190581 _cell_angle_gamma 91.26788963 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2B2O5 _chemical_formula_sum 'Cd4 B4 O10' _cell_volume 220.79922371 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.75232600 0.22112900 0.87499500 1 Cd Cd1 1 0.24767400 0.77887100 0.12500500 1 Cd Cd2 1 0.77296300 0.65247400 0.40671800 1 Cd Cd3 1 0.22703700 0.34752600 0.59328200 1 B B4 1 0.67342100 0.12644900 0.31993000 1 B B5 1 0.32657900 0.87355100 0.68007000 1 B B6 1 0.67172400 0.67242300 0.84404700 1 B B7 1 0.32827600 0.32757700 0.15595300 1 O O8 1 0.46771400 0.15487000 0.20281500 1 O O9 1 0.53228600 0.84513000 0.79718500 1 O O10 1 0.26848200 0.70465400 0.56385300 1 O O11 1 0.73151800 0.29534600 0.43614700 1 O O12 1 0.20872400 0.07895300 0.69774100 1 O O13 1 0.79127600 0.92104700 0.30225900 1 O O14 1 0.26020600 0.28860700 0.01748100 1 O O15 1 0.73979400 0.71139300 0.98251900 1 O O16 1 0.27649100 0.52550400 0.24724400 1 O O17 1 0.72350900 0.47449600 0.75275600 1 " 562836,mp-562836,False,0.0021439353977186215,-1.9397489099715906,2003,"# generated using pymatgen data_SmCoSe2ClO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24712300 _cell_length_b 9.03875531 _cell_length_c 12.10237544 _cell_angle_alpha 97.49894336 _cell_angle_beta 105.53335586 _cell_angle_gamma 107.96437855 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCoSe2ClO6 _chemical_formula_sum 'Sm4 Co4 Se8 Cl4 O24' _cell_volume 706.65892569 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.16694900 0.38140400 0.43476800 1 Sm Sm1 1 0.18215100 0.90250500 0.93636400 1 Sm Sm2 1 0.81784900 0.09749500 0.06363600 1 Sm Sm3 1 0.83305100 0.61859600 0.56523200 1 Co Co4 1 0.09490800 0.09832700 0.65224900 1 Co Co5 1 0.90509200 0.90167300 0.34775100 1 Co Co6 1 0.07901700 0.61551400 0.15558600 1 Co Co7 1 0.92098300 0.38448600 0.84441400 1 Se Se8 1 0.48104800 0.25304600 0.92238400 1 Se Se9 1 0.24311500 0.01398600 0.25046200 1 Se Se10 1 0.51895200 0.74695400 0.07761600 1 Se Se11 1 0.53638900 0.26725600 0.59050900 1 Se Se12 1 0.73348700 0.39599800 0.25776900 1 Se Se13 1 0.75688500 0.98601400 0.74953800 1 Se Se14 1 0.46361100 0.73274400 0.40949100 1 Se Se15 1 0.26651300 0.60400200 0.74223100 1 Cl Cl16 1 0.87179000 0.62326000 0.94963100 1 Cl Cl17 1 0.84095500 0.11004400 0.46773000 1 Cl Cl18 1 0.12821000 0.37674000 0.05036900 1 Cl Cl19 1 0.15904500 0.88995600 0.53227000 1 O O20 1 0.86881600 0.88618300 0.67163800 1 O O21 1 0.31139200 0.28123200 0.61239600 1 O O22 1 0.47196900 0.64034900 0.52639000 1 O O23 1 0.27855800 0.09608900 0.81722100 1 O O24 1 0.90298000 0.50307000 0.39801100 1 O O25 1 0.52803100 0.35965100 0.47361000 1 O O26 1 0.12307000 0.72632800 0.75767800 1 O O27 1 0.11158600 0.01674100 0.10776300 1 O O28 1 0.10143900 0.82723900 0.26342600 1 O O29 1 0.88841400 0.98325900 0.89223700 1 O O30 1 0.68860800 0.71876800 0.38760400 1 O O31 1 0.69071500 0.22175100 0.89355700 1 O O32 1 0.51377600 0.84891000 0.96454300 1 O O33 1 0.89856100 0.17276100 0.73657400 1 O O34 1 0.72144200 0.90391100 0.18277900 1 O O35 1 0.09702000 0.49693000 0.60198900 1 O O36 1 0.73089000 0.43031600 0.69510900 1 O O37 1 0.87693000 0.27367200 0.24232200 1 O O38 1 0.26911000 0.56968400 0.30489100 1 O O39 1 0.30928500 0.77824900 0.10644300 1 O O40 1 0.79088800 0.51442400 0.16422900 1 O O41 1 0.48622400 0.15109000 0.03545700 1 O O42 1 0.13118400 0.11381700 0.32836200 1 O O43 1 0.20911200 0.48557600 0.83577100 1 " 11660,mp-11660,False,0.06918367607142883,-1.8010664364285722,2003,"# generated using pymatgen data_Hf3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81544892 _cell_length_b 5.81544892 _cell_length_c 5.81544892 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf3N4 _chemical_formula_sum 'Hf6 N8' _cell_volume 151.40068700 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.87500000 0.25000000 0.12500000 1 Hf Hf1 1 0.12500000 0.87500000 0.25000000 1 Hf Hf2 1 0.37500000 0.62500000 0.75000000 1 Hf Hf3 1 0.25000000 0.12500000 0.87500000 1 Hf Hf4 1 0.75000000 0.37500000 0.62500000 1 Hf Hf5 1 0.62500000 0.75000000 0.37500000 1 N N6 1 0.50000000 0.00000000 0.63366600 1 N N7 1 0.13366600 0.50000000 0.00000000 1 N N8 1 0.36633400 0.36633400 0.36633400 1 N N9 1 0.00000000 0.13366600 0.50000000 1 N N10 1 0.86633400 0.86633400 0.86633400 1 N N11 1 0.00000000 0.63366600 0.50000000 1 N N12 1 0.50000000 0.00000000 0.13366600 1 N N13 1 0.63366600 0.50000000 0.00000000 1 " 11661,mp-11661,False,0.04505656285714288,-1.6352139185714296,2003,"# generated using pymatgen data_Zr3N4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89896495 _cell_length_b 5.89896495 _cell_length_c 5.89896495 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr3N4 _chemical_formula_sum 'Zr6 N8' _cell_volume 158.01763433 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.87500000 0.12500000 0.75000000 1 Zr Zr1 1 0.37500000 0.25000000 0.62500000 1 Zr Zr2 1 0.12500000 0.75000000 0.87500000 1 Zr Zr3 1 0.75000000 0.87500000 0.12500000 1 Zr Zr4 1 0.25000000 0.62500000 0.37500000 1 Zr Zr5 1 0.62500000 0.37500000 0.25000000 1 N N6 1 0.63690100 0.63690100 0.63690100 1 N N7 1 0.50000000 0.00000000 0.36309900 1 N N8 1 0.00000000 0.36309900 0.50000000 1 N N9 1 0.36309900 0.50000000 0.00000000 1 N N10 1 0.00000000 0.86309900 0.50000000 1 N N11 1 0.86309900 0.50000000 0.00000000 1 N N12 1 0.13690100 0.13690100 0.13690100 1 N N13 1 0.50000000 0.00000000 0.86309900 1 " 11665,mp-11665,False,0.0,-0.38613530318181816,2003,"# generated using pymatgen data_Ce2(Zn2Ge)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.67755777 _cell_length_b 7.67755777 _cell_length_c 4.09040800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999801 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2(Zn2Ge)3 _chemical_formula_sum 'Ce2 Zn6 Ge3' _cell_volume 208.80623149 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.66666700 0.33333300 0.00000000 1 Ce Ce1 1 0.33333300 0.66666700 0.00000000 1 Zn Zn2 1 0.71867000 0.00000000 0.50000000 1 Zn Zn3 1 0.00000000 0.71867000 0.50000000 1 Zn Zn4 1 0.19036200 0.00000000 0.00000000 1 Zn Zn5 1 0.80963800 0.80963800 0.00000000 1 Zn Zn6 1 0.28133000 0.28133000 0.50000000 1 Zn Zn7 1 0.00000000 0.19036200 0.00000000 1 Ge Ge8 1 0.38871300 0.00000000 0.50000000 1 Ge Ge9 1 0.61128700 0.61128700 0.50000000 1 Ge Ge10 1 0.00000000 0.38871300 0.50000000 1 " 561252,mp-561252,False,0.00701877931819439,-3.063328114443573,2003,"# generated using pymatgen data_Na5Cr3F14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35487500 _cell_length_b 7.40403800 _cell_length_c 12.90734728 _cell_angle_alpha 55.82360303 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Cr3F14 _chemical_formula_sum 'Na10 Cr6 F28' _cell_volume 581.50075475 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.79800800 0.98711400 0.74825900 1 Na Na1 1 0.50000000 0.50000000 0.00000000 1 Na Na2 1 0.23608700 0.52231900 0.75724900 1 Na Na3 1 0.70199200 0.98711400 0.24825900 1 Na Na4 1 0.76391300 0.47768100 0.24275100 1 Na Na5 1 0.20199200 0.01288600 0.25174100 1 Na Na6 1 0.73608700 0.47768100 0.74275100 1 Na Na7 1 0.00000000 0.50000000 0.50000000 1 Na Na8 1 0.26391300 0.52231900 0.25724900 1 Na Na9 1 0.29800800 0.01288600 0.75174100 1 Cr Cr10 1 0.00000000 0.00000000 0.00000000 1 Cr Cr11 1 0.00000000 0.00000000 0.50000000 1 Cr Cr12 1 0.50000000 0.00000000 0.50000000 1 Cr Cr13 1 0.00000000 0.50000000 0.00000000 1 Cr Cr14 1 0.50000000 0.50000000 0.50000000 1 Cr Cr15 1 0.50000000 0.00000000 0.00000000 1 F F16 1 0.06023300 0.04878100 0.62884200 1 F F17 1 0.51007600 0.68403700 0.11845900 1 F F18 1 0.25207600 0.96701200 0.46007400 1 F F19 1 0.08215100 0.25095800 0.99730400 1 F F20 1 0.74792400 0.03298800 0.53992600 1 F F21 1 0.66795600 0.60362600 0.36162300 1 F F22 1 0.91784900 0.74904200 0.00269600 1 F F23 1 0.33204400 0.39637400 0.63837700 1 F F24 1 0.01007600 0.31596300 0.38154100 1 F F25 1 0.75207600 0.03298800 0.03992600 1 F F26 1 0.24792400 0.96701200 0.96007400 1 F F27 1 0.70409400 0.34875700 0.61203200 1 F F28 1 0.16795600 0.39637400 0.13837700 1 F F29 1 0.45557900 0.81412300 0.67722400 1 F F30 1 0.93976700 0.95121900 0.37115800 1 F F31 1 0.48992400 0.31596300 0.88154100 1 F F32 1 0.20409400 0.65124300 0.88796800 1 F F33 1 0.54442100 0.18587700 0.32277600 1 F F34 1 0.83204400 0.60362600 0.86162300 1 F F35 1 0.41784900 0.25095800 0.49730400 1 F F36 1 0.98992400 0.68403700 0.61845900 1 F F37 1 0.43976700 0.04878100 0.12884200 1 F F38 1 0.95557900 0.18587700 0.82277600 1 F F39 1 0.29590600 0.65124300 0.38796800 1 F F40 1 0.04442100 0.81412300 0.17722400 1 F F41 1 0.79590600 0.34875700 0.11203200 1 F F42 1 0.56023300 0.95121900 0.87115800 1 F F43 1 0.58215100 0.74904200 0.50269600 1 " 1196177,mp-1196177,False,0.0,-1.385293559097222,2003,"# generated using pymatgen data_GdPS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.27734368 _cell_length_b 12.27734368 _cell_length_c 12.27734368 _cell_angle_alpha 127.77617069 _cell_angle_beta 127.77617069 _cell_angle_gamma 76.98790418 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdPS4 _chemical_formula_sum 'Gd8 P8 S32' _cell_volume 1122.29731592 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.25000000 0.25000000 0.00000000 1 Gd Gd1 1 0.75000000 0.75000000 0.00000000 1 Gd Gd2 1 0.50000000 0.00000000 0.50000000 1 Gd Gd3 1 0.00000000 0.50000000 0.50000000 1 Gd Gd4 1 0.00000000 0.00000000 0.00000000 1 Gd Gd5 1 0.50000000 0.50000000 0.00000000 1 Gd Gd6 1 0.25000000 0.75000000 0.50000000 1 Gd Gd7 1 0.75000000 0.25000000 0.50000000 1 P P8 1 0.16255200 0.87500000 0.78755200 1 P P9 1 0.66255200 0.87500000 0.28755200 1 P P10 1 0.12500000 0.91255200 0.28755200 1 P P11 1 0.62500000 0.33744800 0.21244800 1 P P12 1 0.58744800 0.37500000 0.71244800 1 P P13 1 0.08744800 0.37500000 0.21244800 1 P P14 1 0.12500000 0.41255200 0.78755200 1 P P15 1 0.62500000 0.83744800 0.71244800 1 S S16 1 0.54027500 0.35475000 0.32149100 1 S S17 1 0.04027500 0.71878500 0.18552500 1 S S18 1 0.60475000 0.29027500 0.82149100 1 S S19 1 0.10475000 0.28325900 0.31447500 1 S S20 1 0.20972500 0.89525000 0.17850900 1 S S21 1 0.70972500 0.53121500 0.31447500 1 S S22 1 0.14525000 0.95972500 0.67850900 1 S S23 1 0.64525000 0.96674100 0.18552500 1 S S24 1 0.53325900 0.85475000 0.81447500 1 S S25 1 0.03325900 0.21878500 0.67850900 1 S S26 1 0.96878500 0.79027500 0.68552500 1 S S27 1 0.46878500 0.78325900 0.17850900 1 S S28 1 0.21674100 0.39525000 0.68552500 1 S S29 1 0.71674100 0.03121500 0.82149100 1 S S30 1 0.78121500 0.45972500 0.81447500 1 S S31 1 0.28121500 0.46674100 0.32149100 1 S S32 1 0.46130000 0.23427300 0.95153000 1 S S33 1 0.96130000 0.00976900 0.22702600 1 S S34 1 0.48427300 0.21130000 0.45153000 1 S S35 1 0.98427300 0.53274300 0.27297400 1 S S36 1 0.28870000 0.01572700 0.54847000 1 S S37 1 0.78870000 0.24023100 0.27297400 1 S S38 1 0.26572700 0.03870000 0.04847000 1 S S39 1 0.76572700 0.71725700 0.22702600 1 S S40 1 0.78274300 0.73427300 0.77297400 1 S S41 1 0.28274300 0.50976900 0.04847000 1 S S42 1 0.25976900 0.71130000 0.72702600 1 S S43 1 0.75976900 0.03274300 0.54847000 1 S S44 1 0.96725700 0.51572700 0.72702600 1 S S45 1 0.46725700 0.74023100 0.45153000 1 S S46 1 0.49023100 0.53870000 0.77297400 1 S S47 1 0.99023100 0.21725700 0.95153000 1 " 1196197,mp-1196197,False,0.0068732358771956825,-1.8669798011728678,2003,"# generated using pymatgen data_Na2MnH4(SO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58734741 _cell_length_b 5.90275828 _cell_length_c 13.50693000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 106.08917389 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MnH4(SO5)2 _chemical_formula_sum 'Na4 Mn2 H8 S4 O20' _cell_volume 428.02050302 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.76207100 0.58152100 0.38527600 1 Na Na1 1 0.73792900 0.41847900 0.88527600 1 Na Na2 1 0.23792900 0.41847900 0.61472400 1 Na Na3 1 0.26207100 0.58152100 0.11472400 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.50538400 0.90902500 0.30028900 1 H H7 1 0.99461600 0.09097500 0.80028900 1 H H8 1 0.49461600 0.09097500 0.69971100 1 H H9 1 0.00538400 0.90902500 0.19971100 1 H H10 1 0.31812300 0.68104200 0.34801800 1 H H11 1 0.18187700 0.31895800 0.84801800 1 H H12 1 0.68187700 0.31895800 0.65198200 1 H H13 1 0.81812300 0.68104200 0.15198200 1 S S14 1 0.07297200 0.22848800 0.38435400 1 S S15 1 0.42702800 0.77151200 0.88435400 1 S S16 1 0.92702800 0.77151200 0.61564600 1 S S17 1 0.57297200 0.22848800 0.11564600 1 O O18 1 0.01773100 0.00522200 0.32909100 1 O O19 1 0.48226900 0.99477800 0.82909100 1 O O20 1 0.98226900 0.99477800 0.67090900 1 O O21 1 0.51773100 0.00522200 0.17090900 1 O O22 1 0.30843400 0.26406400 0.44455200 1 O O23 1 0.19156600 0.73593600 0.94455200 1 O O24 1 0.69156600 0.73593600 0.55544800 1 O O25 1 0.80843400 0.26406400 0.05544800 1 O O26 1 0.86373300 0.23042400 0.45501500 1 O O27 1 0.63626700 0.76957600 0.95501500 1 O O28 1 0.13626700 0.76957600 0.54498500 1 O O29 1 0.36373300 0.23042400 0.04498500 1 O O30 1 0.10186900 0.43556900 0.31746800 1 O O31 1 0.39813100 0.56443100 0.81746800 1 O O32 1 0.89813100 0.56443100 0.68253200 1 O O33 1 0.60186900 0.43556900 0.18253200 1 O O34 1 0.47543200 0.80939300 0.36050300 1 O O35 1 0.02456800 0.19060700 0.86050300 1 O O36 1 0.52456800 0.19060700 0.63949700 1 O O37 1 0.97543200 0.80939300 0.13949700 1 " 11666,mp-11666,False,0.0,-0.4233281077272731,2003,"# generated using pymatgen data_Pr2(Zn2Ge)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70215981 _cell_length_b 7.70215981 _cell_length_c 4.13110900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999833 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2(Zn2Ge)3 _chemical_formula_sum 'Pr2 Zn6 Ge3' _cell_volume 212.23760856 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.66666700 0.33333300 0.00000000 1 Pr Pr1 1 0.33333300 0.66666700 0.00000000 1 Zn Zn2 1 0.71178600 0.00000000 0.50000000 1 Zn Zn3 1 0.00000000 0.71178600 0.50000000 1 Zn Zn4 1 0.18919500 0.00000000 0.00000000 1 Zn Zn5 1 0.81080500 0.81080500 0.00000000 1 Zn Zn6 1 0.28821400 0.28821400 0.50000000 1 Zn Zn7 1 0.00000000 0.18919500 0.00000000 1 Ge Ge8 1 0.38149700 0.00000000 0.50000000 1 Ge Ge9 1 0.61850300 0.61850300 0.50000000 1 Ge Ge10 1 0.00000000 0.38149700 0.50000000 1 " 19343,mp-19343,False,0.12115721743961316,-2.3497549043478267,2003,"# generated using pymatgen data_Co4B6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53229317 _cell_length_b 6.53301204 _cell_length_c 6.53299797 _cell_angle_alpha 70.54568282 _cell_angle_beta 70.51812702 _cell_angle_gamma 109.48199445 _symmetry_Int_Tables_number 1 _chemical_formula_structural Co4B6O13 _chemical_formula_sum 'Co4 B6 O13' _cell_volume 214.60779387 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.99999600 0.69287100 0.99976500 1 Co Co1 1 0.99999500 0.00023500 0.30712900 1 Co Co2 1 0.69270000 0.99990400 0.00009600 1 Co Co3 1 0.30730100 0.30720600 0.69279400 1 B B4 1 0.50000000 0.75004700 0.74995200 1 B B5 1 0.75007300 0.50005300 0.74997100 1 B B6 1 0.24992500 0.49995600 0.25002100 1 B B7 1 0.24992600 0.74997900 0.50004400 1 B B8 1 0.75007400 0.25003000 0.49994500 1 B B9 1 0.50000100 0.25004800 0.24995200 1 O O10 1 0.99999400 0.00017200 0.99983000 1 O O11 1 0.72376400 0.99987100 0.55811000 1 O O12 1 0.55788300 0.28184700 0.44206700 1 O O13 1 0.71813300 0.27613000 0.72387100 1 O O14 1 0.27623900 0.71812800 0.72389300 1 O O15 1 0.55788300 0.55793400 0.71815300 1 O O16 1 0.44212000 0.72396700 0.99994900 1 O O17 1 0.72376200 0.44188800 0.00013000 1 O O18 1 0.28186800 0.55799900 0.44200100 1 O O19 1 0.00000200 0.72366700 0.55808800 1 O O20 1 0.27623900 0.27610500 0.28187100 1 O O21 1 0.44211900 0.00005200 0.27603400 1 O O22 1 0.00000200 0.44190900 0.27633500 1 " 1196304,mp-1196304,False,0.013846948406256665,-1.4661017047500002,2003,"# generated using pymatgen data_NiTe6O13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.75404502 _cell_length_b 8.75404502 _cell_length_c 8.75404556 _cell_angle_alpha 72.11975717 _cell_angle_beta 72.11975717 _cell_angle_gamma 72.11975436 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiTe6O13 _chemical_formula_sum 'Ni2 Te12 O26' _cell_volume 590.61050734 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.75687400 0.75687400 0.75687400 1 Ni Ni1 1 0.24312600 0.24312600 0.24312600 1 Te Te2 1 0.83314600 0.51156500 0.44043900 1 Te Te3 1 0.44043900 0.83314600 0.51156500 1 Te Te4 1 0.51156500 0.44043900 0.83314600 1 Te Te5 1 0.16685400 0.48843500 0.55956100 1 Te Te6 1 0.55956100 0.16685400 0.48843500 1 Te Te7 1 0.48843500 0.55956100 0.16685400 1 Te Te8 1 0.97094800 0.07828800 0.67611500 1 Te Te9 1 0.67611500 0.97094800 0.07828800 1 Te Te10 1 0.07828800 0.67611500 0.97094800 1 Te Te11 1 0.02905200 0.92171200 0.32388500 1 Te Te12 1 0.32388500 0.02905200 0.92171200 1 Te Te13 1 0.92171200 0.32388500 0.02905200 1 O O14 1 0.89717100 0.58275800 0.60059900 1 O O15 1 0.60059900 0.89717100 0.58275800 1 O O16 1 0.58275800 0.60059900 0.89717100 1 O O17 1 0.10282900 0.41724200 0.39940100 1 O O18 1 0.39940100 0.10282900 0.41724200 1 O O19 1 0.41724200 0.39940100 0.10282900 1 O O20 1 0.86614300 0.95101300 0.61872800 1 O O21 1 0.61872800 0.86614300 0.95101300 1 O O22 1 0.95101300 0.61872800 0.86614300 1 O O23 1 0.13385700 0.04898700 0.38127200 1 O O24 1 0.38127200 0.13385700 0.04898700 1 O O25 1 0.04898700 0.38127200 0.13385700 1 O O26 1 0.58634500 0.58634500 0.58634500 1 O O27 1 0.41365500 0.41365500 0.41365500 1 O O28 1 0.80210400 0.29838400 0.55435200 1 O O29 1 0.55435200 0.80210400 0.29838400 1 O O30 1 0.29838400 0.55435200 0.80210400 1 O O31 1 0.19789600 0.70161600 0.44564800 1 O O32 1 0.44564800 0.19789600 0.70161600 1 O O33 1 0.70161600 0.44564800 0.19789600 1 O O34 1 0.11578900 0.87615500 0.80124100 1 O O35 1 0.80124100 0.11578900 0.87615500 1 O O36 1 0.87615500 0.80124100 0.11578900 1 O O37 1 0.88421100 0.12384500 0.19875900 1 O O38 1 0.19875900 0.88421100 0.12384500 1 O O39 1 0.12384500 0.19875900 0.88421100 1 " 7239,mp-7239,False,0.0,-0.4824599974999997,2003,"# generated using pymatgen data_PrMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.52839447 _cell_length_b 7.52839447 _cell_length_c 4.56534600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000416 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrMgGa _chemical_formula_sum 'Pr3 Mg3 Ga3' _cell_volume 224.08306982 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.42243100 0.00000000 1 Pr Pr1 1 0.57756900 0.57756900 0.00000000 1 Pr Pr2 1 0.42243100 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.75756200 0.50000000 1 Mg Mg4 1 0.24243800 0.24243800 0.50000000 1 Mg Mg5 1 0.75756200 0.00000000 0.50000000 1 Ga Ga6 1 0.33333300 0.66666700 0.50000000 1 Ga Ga7 1 0.66666700 0.33333300 0.50000000 1 Ga Ga8 1 0.00000000 0.00000000 0.00000000 1 " 7238,mp-7238,False,0.007969211999997228,-3.4575803883333336,2003,"# generated using pymatgen data_NdBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.08363100 _cell_length_b 5.80358900 _cell_length_c 8.14229300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBO3 _chemical_formula_sum 'Nd4 B4 O12' _cell_volume 240.22455338 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.25000000 0.25767000 0.41484400 1 Nd Nd1 1 0.75000000 0.74233000 0.58515600 1 Nd Nd2 1 0.25000000 0.75767000 0.08515600 1 Nd Nd3 1 0.75000000 0.24233000 0.91484400 1 B B4 1 0.25000000 0.41959700 0.76228900 1 B B5 1 0.75000000 0.58040300 0.23771100 1 B B6 1 0.25000000 0.91959700 0.73771100 1 B B7 1 0.75000000 0.08040300 0.26228900 1 O O8 1 0.48459500 0.91476200 0.82366000 1 O O9 1 0.98459500 0.08523800 0.17634000 1 O O10 1 0.01540500 0.41476200 0.67634000 1 O O11 1 0.51540500 0.58523800 0.32366000 1 O O12 1 0.75000000 0.09521000 0.43082500 1 O O13 1 0.25000000 0.90479000 0.56917500 1 O O14 1 0.75000000 0.59521000 0.06917500 1 O O15 1 0.25000000 0.40479000 0.93082500 1 O O16 1 0.51540500 0.08523800 0.17634000 1 O O17 1 0.01540500 0.91476200 0.82366000 1 O O18 1 0.98459500 0.58523800 0.32366000 1 O O19 1 0.48459500 0.41476200 0.67634000 1 " 21713,mp-21713,False,0.0,-0.9829732927135412,2003,"# generated using pymatgen data_K2In3CuSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.24992595 _cell_length_b 8.24992595 _cell_length_c 21.72278683 _cell_angle_alpha 84.59961231 _cell_angle_beta 84.59961231 _cell_angle_gamma 90.01928004 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2In3CuSe6 _chemical_formula_sum 'K8 In12 Cu4 Se24' _cell_volume 1465.32173402 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.76247700 0.39478600 0.41676600 1 K K1 1 0.60521400 0.23752300 0.08323400 1 K K2 1 0.23752300 0.60521400 0.58323400 1 K K3 1 0.39478600 0.76247700 0.91676600 1 K K4 1 0.78002000 0.89609300 0.41687300 1 K K5 1 0.10390700 0.21998000 0.08312700 1 K K6 1 0.21998000 0.10390700 0.58312700 1 K K7 1 0.89609300 0.78002000 0.91687300 1 In In8 1 0.27916000 0.15403200 0.38500500 1 In In9 1 0.84596800 0.72084000 0.11499500 1 In In10 1 0.72084000 0.84596800 0.61499500 1 In In11 1 0.15403200 0.27916000 0.88500500 1 In In12 1 0.34620100 0.72167500 0.11522800 1 In In13 1 0.27832500 0.65379900 0.38477200 1 In In14 1 0.65379900 0.27832500 0.88477200 1 In In15 1 0.72167500 0.34620100 0.61522800 1 In In16 1 0.56114100 0.43885900 0.25000000 1 In In17 1 0.43885900 0.56114100 0.75000000 1 In In18 1 0.06348500 0.93651500 0.25000000 1 In In19 1 0.93651500 0.06348500 0.75000000 1 Cu Cu20 1 0.06316300 0.43821600 0.24995700 1 Cu Cu21 1 0.56178400 0.93683700 0.25004300 1 Cu Cu22 1 0.93683700 0.56178400 0.75004300 1 Cu Cu23 1 0.43821600 0.06316300 0.74995700 1 Se Se24 1 0.18266800 0.02697900 0.81968600 1 Se Se25 1 0.97302100 0.81733200 0.68031400 1 Se Se26 1 0.81733200 0.97302100 0.18031400 1 Se Se27 1 0.02697900 0.18266800 0.31968600 1 Se Se28 1 0.15782400 0.56367900 0.81968700 1 Se Se29 1 0.43632100 0.84217600 0.68031300 1 Se Se30 1 0.84217600 0.43632100 0.18031300 1 Se Se31 1 0.56367900 0.15782400 0.31968700 1 Se Se32 1 0.97391200 0.34305100 0.68072600 1 Se Se33 1 0.65694900 0.02608800 0.81927400 1 Se Se34 1 0.02608800 0.65694900 0.31927400 1 Se Se35 1 0.34305100 0.97391200 0.18072600 1 Se Se36 1 0.88498100 0.26598700 0.95979500 1 Se Se37 1 0.73401300 0.11501900 0.54020500 1 Se Se38 1 0.11501900 0.73401300 0.04020500 1 Se Se39 1 0.26598700 0.88498100 0.45979500 1 Se Se40 1 0.43646300 0.31630700 0.68057100 1 Se Se41 1 0.68369300 0.56353700 0.81942900 1 Se Se42 1 0.56353700 0.68369300 0.31942900 1 Se Se43 1 0.31630700 0.43646300 0.18057100 1 Se Se44 1 0.38551000 0.25356500 0.95996900 1 Se Se45 1 0.74643500 0.61449000 0.54003100 1 Se Se46 1 0.61449000 0.74643500 0.04003100 1 Se Se47 1 0.25356500 0.38551000 0.45996900 1 " 7221,mp-7221,False,0.0600212657799144,-0.5054404461538454,2003,"# generated using pymatgen data_Nb5(AsPd)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.74665161 _cell_length_b 7.74665161 _cell_length_c 7.74665161 _cell_angle_alpha 93.48110960 _cell_angle_beta 93.48110960 _cell_angle_gamma 151.46927357 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb5(AsPd)4 _chemical_formula_sum 'Nb5 As4 Pd4' _cell_volume 215.19457548 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.68795000 0.61827600 0.30622600 1 Nb Nb1 1 0.31205000 0.38172400 0.69377400 1 Nb Nb2 1 0.00000000 0.00000000 0.00000000 1 Nb Nb3 1 0.61827600 0.31205000 0.93032600 1 Nb Nb4 1 0.38172400 0.68795000 0.06967400 1 As As5 1 0.75606700 0.06593600 0.82200300 1 As As6 1 0.24393300 0.93406400 0.17799700 1 As As7 1 0.93406400 0.75606700 0.69013100 1 As As8 1 0.06593600 0.24393300 0.30986900 1 Pd Pd9 1 0.88857900 0.40380800 0.29238700 1 Pd Pd10 1 0.59619200 0.88857900 0.48477100 1 Pd Pd11 1 0.11142100 0.59619200 0.70761300 1 Pd Pd12 1 0.40380800 0.11142100 0.51522900 1 " 7220,mp-7220,False,0.06763684041666362,-1.8744270432022272,2003,"# generated using pymatgen data_NaY3SiS7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.98512533 _cell_length_b 9.98512533 _cell_length_c 5.75609700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999555 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaY3SiS7 _chemical_formula_sum 'Na2 Y6 Si2 S14' _cell_volume 497.01076525 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.03791400 1 Na Na1 1 0.00000000 0.00000000 0.53791400 1 Y Y2 1 0.13109800 0.76888100 0.75376700 1 Y Y3 1 0.36221700 0.13109800 0.25376700 1 Y Y4 1 0.23111900 0.36221700 0.75376700 1 Y Y5 1 0.63778300 0.86890200 0.75376700 1 Y Y6 1 0.76888100 0.63778300 0.25376700 1 Y Y7 1 0.86890200 0.23111900 0.25376700 1 Si Si8 1 0.66666700 0.33333300 0.66613800 1 Si Si9 1 0.33333300 0.66666700 0.16613800 1 S S10 1 0.09731200 0.83468700 0.29081200 1 S S11 1 0.73737500 0.90268800 0.29081200 1 S S12 1 0.83468700 0.73737500 0.79081200 1 S S13 1 0.90268800 0.16531300 0.79081200 1 S S14 1 0.52257400 0.41387400 0.51497500 1 S S15 1 0.16531300 0.26262500 0.29081200 1 S S16 1 0.33333300 0.66666700 0.53468400 1 S S17 1 0.66666700 0.33333300 0.03468400 1 S S18 1 0.41387400 0.89129900 0.01497500 1 S S19 1 0.10870100 0.52257400 0.01497500 1 S S20 1 0.47742600 0.58612600 0.01497500 1 S S21 1 0.58612600 0.10870100 0.51497500 1 S S22 1 0.89129900 0.47742600 0.51497500 1 S S23 1 0.26262500 0.09731200 0.79081200 1 " 561398,mp-561398,False,0.004184666249996916,-2.335201013045978,2003,"# generated using pymatgen data_NaAl(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.58201726 _cell_length_b 5.58201726 _cell_length_c 13.53109950 _cell_angle_alpha 89.81871618 _cell_angle_beta 89.81871618 _cell_angle_gamma 57.95926510 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaAl(MoO4)2 _chemical_formula_sum 'Na2 Al2 Mo4 O16' _cell_volume 357.38802034 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.07104800 0.92895200 0.25000000 1 Na Na1 1 0.92895200 0.07104800 0.75000000 1 Al Al2 1 0.00000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 Mo Mo4 1 0.69808300 0.63930600 0.12003300 1 Mo Mo5 1 0.30191700 0.36069400 0.87996700 1 Mo Mo6 1 0.63930600 0.69808300 0.62003300 1 Mo Mo7 1 0.36069400 0.30191700 0.37996700 1 O O8 1 0.59521400 0.73479500 0.24307400 1 O O9 1 0.37875800 0.79497700 0.04923300 1 O O10 1 0.79497700 0.37875800 0.54923300 1 O O11 1 0.22406900 0.08571500 0.41956300 1 O O12 1 0.62124200 0.20502300 0.95076700 1 O O13 1 0.74562800 0.10792500 0.39054900 1 O O14 1 0.73479500 0.59521400 0.74307400 1 O O15 1 0.10792500 0.74562800 0.89054900 1 O O16 1 0.26520500 0.40478600 0.25692600 1 O O17 1 0.08571500 0.22406900 0.91956300 1 O O18 1 0.40478600 0.26520500 0.75692600 1 O O19 1 0.77593100 0.91428500 0.58043700 1 O O20 1 0.20502300 0.62124200 0.45076700 1 O O21 1 0.89207500 0.25437200 0.10945100 1 O O22 1 0.25437200 0.89207500 0.60945100 1 O O23 1 0.91428500 0.77593100 0.08043700 1 " 7212,mp-7212,False,0.0,-1.4669687724937142,2003,"# generated using pymatgen data_CsSmHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49011422 _cell_length_b 8.49011422 _cell_length_c 11.31299200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.16966029 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSmHgSe3 _chemical_formula_sum 'Cs2 Sm2 Hg2 Se6' _cell_volume 405.63879677 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.74470300 0.25529700 0.25000000 1 Cs Cs1 1 0.25529700 0.74470300 0.75000000 1 Sm Sm2 1 0.00000000 0.00000000 0.50000000 1 Sm Sm3 1 0.00000000 0.00000000 0.00000000 1 Hg Hg4 1 0.54333000 0.45667000 0.75000000 1 Hg Hg5 1 0.45667000 0.54333000 0.25000000 1 Se Se6 1 0.06149000 0.93851000 0.25000000 1 Se Se7 1 0.93851000 0.06149000 0.75000000 1 Se Se8 1 0.61971800 0.38028200 0.54481200 1 Se Se9 1 0.61971800 0.38028200 0.95518800 1 Se Se10 1 0.38028200 0.61971800 0.04481200 1 Se Se11 1 0.38028200 0.61971800 0.45518800 1 " 11667,mp-11667,False,0.0,-0.4202830740909094,2003,"# generated using pymatgen data_Nd2(Zn2Ge)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.68311991 _cell_length_b 7.68311991 _cell_length_c 4.11110700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999925 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2(Zn2Ge)3 _chemical_formula_sum 'Nd2 Zn6 Ge3' _cell_volume 210.16705476 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.66666700 0.33333300 0.00000000 1 Nd Nd1 1 0.33333300 0.66666700 0.00000000 1 Zn Zn2 1 0.71250100 0.00000000 0.50000000 1 Zn Zn3 1 0.00000000 0.71250100 0.50000000 1 Zn Zn4 1 0.18967900 0.00000000 0.00000000 1 Zn Zn5 1 0.81032100 0.81032100 0.00000000 1 Zn Zn6 1 0.28749900 0.28749900 0.50000000 1 Zn Zn7 1 0.00000000 0.18967900 0.00000000 1 Ge Ge8 1 0.38308200 0.00000000 0.50000000 1 Ge Ge9 1 0.61691800 0.61691800 0.50000000 1 Ge Ge10 1 0.00000000 0.38308200 0.50000000 1 " 7211,mp-7211,False,0.0,-1.466900701660381,2003,"# generated using pymatgen data_CsPrHgSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.48733253 _cell_length_b 8.48733253 _cell_length_c 11.47397300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.71670666 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPrHgSe3 _chemical_formula_sum 'Cs2 Pr2 Hg2 Se6' _cell_volume 416.79685011 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25515500 0.74484500 0.75000000 1 Cs Cs1 1 0.74484500 0.25515500 0.25000000 1 Pr Pr2 1 0.00000000 0.00000000 0.50000000 1 Pr Pr3 1 0.00000000 0.00000000 0.00000000 1 Hg Hg4 1 0.45853100 0.54146900 0.25000000 1 Hg Hg5 1 0.54146900 0.45853100 0.75000000 1 Se Se6 1 0.06285600 0.93714400 0.25000000 1 Se Se7 1 0.93714400 0.06285600 0.75000000 1 Se Se8 1 0.62137200 0.37862800 0.54963100 1 Se Se9 1 0.62137200 0.37862800 0.95036900 1 Se Se10 1 0.37862800 0.62137200 0.04963100 1 Se Se11 1 0.37862800 0.62137200 0.45036900 1 " 7206,mp-7206,False,0.0,-1.5277039327777768,2003,"# generated using pymatgen data_TcAgO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04956909 _cell_length_b 7.04956909 _cell_length_c 7.04956909 _cell_angle_alpha 134.66045293 _cell_angle_beta 134.66045293 _cell_angle_gamma 66.05823922 _symmetry_Int_Tables_number 1 _chemical_formula_structural TcAgO4 _chemical_formula_sum 'Tc2 Ag2 O8' _cell_volume 174.52699457 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tc Tc0 1 0.50000000 0.50000000 0.00000000 1 Tc Tc1 1 0.25000000 0.75000000 0.50000000 1 Ag Ag2 1 0.00000000 0.00000000 0.00000000 1 Ag Ag3 1 0.75000000 0.25000000 0.50000000 1 O O4 1 0.18437400 0.28576500 0.63660100 1 O O5 1 0.29777300 0.43437400 0.39860900 1 O O6 1 0.03576500 0.89916400 0.60139100 1 O O7 1 0.64916400 0.54777300 0.36339900 1 O O8 1 0.10083600 0.70222700 0.13660100 1 O O9 1 0.71423500 0.35083600 0.89860900 1 O O10 1 0.45222700 0.81562600 0.10139100 1 O O11 1 0.56562600 0.96423500 0.86339900 1 " 11602,mp-11602,False,0.0,-1.9110348098541667,2003,"# generated using pymatgen data_KY2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05305512 _cell_length_b 7.05305512 _cell_length_c 13.75467700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.37311435 _symmetry_Int_Tables_number 1 _chemical_formula_structural KY2CuS4 _chemical_formula_sum 'K2 Y4 Cu2 S8' _cell_volume 368.91599321 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.10946100 0.89053900 0.25000000 1 K K1 1 0.89053900 0.10946100 0.75000000 1 Y Y2 1 0.63428600 0.36571400 0.93698300 1 Y Y3 1 0.36571400 0.63428600 0.43698300 1 Y Y4 1 0.63428600 0.36571400 0.56301700 1 Y Y5 1 0.36571400 0.63428600 0.06301700 1 Cu Cu6 1 0.16255100 0.83744900 0.75000000 1 Cu Cu7 1 0.83744900 0.16255100 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.73725700 0.26274300 0.11119800 1 S S11 1 0.26274300 0.73725700 0.88880200 1 S S12 1 0.56901100 0.43098900 0.75000000 1 S S13 1 0.73725700 0.26274300 0.38880200 1 S S14 1 0.43098900 0.56901100 0.25000000 1 S S15 1 0.26274300 0.73725700 0.61119800 1 " 19274,mp-19274,False,0.02554492500001615,-2.6888799550862066,2003,"# generated using pymatgen data_BaPrMn2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95359600 _cell_length_b 3.95359600 _cell_length_c 7.91276900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaPrMn2O6 _chemical_formula_sum 'Ba1 Pr1 Mn2 O6' _cell_volume 123.68386975 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.50000000 1 Pr Pr1 1 0.00000000 0.00000000 0.00000000 1 Mn Mn2 1 0.50000000 0.50000000 0.75275000 1 Mn Mn3 1 0.50000000 0.50000000 0.24724900 1 O O4 1 0.50000000 0.50000000 0.00000000 1 O O5 1 0.00000000 0.50000000 0.77349400 1 O O6 1 0.50000000 0.00000000 0.77349400 1 O O7 1 0.00000000 0.50000000 0.22650700 1 O O8 1 0.50000000 0.50000000 0.50000000 1 O O9 1 0.50000000 0.00000000 0.22650700 1 " 31275,mp-31275,False,0.11725640095238177,-0.5146819840476188,2003,"# generated using pymatgen data_Ba(TeP2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53021700 _cell_length_b 7.24692900 _cell_length_c 16.68043300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(TeP2)2 _chemical_formula_sum 'Ba4 Te8 P16' _cell_volume 789.38512745 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.39857100 0.66203100 1 Ba Ba1 1 0.75000000 0.60142900 0.33796900 1 Ba Ba2 1 0.75000000 0.89857100 0.83796900 1 Ba Ba3 1 0.25000000 0.10142900 0.16203100 1 Te Te4 1 0.75000000 0.56249100 0.56348000 1 Te Te5 1 0.25000000 0.43750900 0.43652000 1 Te Te6 1 0.25000000 0.06249100 0.93652000 1 Te Te7 1 0.75000000 0.93750900 0.06348000 1 Te Te8 1 0.25000000 0.90706300 0.74655800 1 Te Te9 1 0.75000000 0.09293700 0.25344200 1 Te Te10 1 0.75000000 0.40706300 0.75344200 1 Te Te11 1 0.25000000 0.59293700 0.24655800 1 P P12 1 0.25000000 0.83194200 0.59587300 1 P P13 1 0.75000000 0.16805800 0.40412700 1 P P14 1 0.75000000 0.33194200 0.90412700 1 P P15 1 0.25000000 0.66805800 0.09587300 1 P P16 1 0.50790600 0.96466500 0.43478000 1 P P17 1 0.00790600 0.03533500 0.56522000 1 P P18 1 0.49209400 0.46466500 0.06522000 1 P P19 1 0.99209400 0.53533500 0.93478000 1 P P20 1 0.49209400 0.03533500 0.56522000 1 P P21 1 0.99209400 0.96466500 0.43478000 1 P P22 1 0.50790600 0.53533500 0.93478000 1 P P23 1 0.00790600 0.46466500 0.06522000 1 P P24 1 0.25000000 0.12049300 0.37871600 1 P P25 1 0.75000000 0.87950700 0.62128400 1 P P26 1 0.75000000 0.62049300 0.12128400 1 P P27 1 0.25000000 0.37950700 0.87871600 1 " 607298,mp-607298,False,0.0,-1.440497160651341,2003,"# generated using pymatgen data_Cs2Pd(ICl2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.46227487 _cell_length_b 7.46227487 _cell_length_c 7.46227487 _cell_angle_alpha 111.55468507 _cell_angle_beta 111.55468507 _cell_angle_gamma 105.38013470 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2Pd(ICl2)2 _chemical_formula_sum 'Cs2 Pd1 I2 Cl4' _cell_volume 318.67172247 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.25000000 0.50000000 1 Cs Cs1 1 0.25000000 0.75000000 0.50000000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.65776000 0.65776000 0.00000000 1 I I4 1 0.34224000 0.34224000 0.00000000 1 Cl Cl5 1 0.19668800 0.80331200 0.00000000 1 Cl Cl6 1 0.19668800 0.19668800 0.39337600 1 Cl Cl7 1 0.80331200 0.19668800 0.00000000 1 Cl Cl8 1 0.80331200 0.80331200 0.60662400 1 " 554683,mp-554683,False,0.18317165918268952,-1.8318574372944312,2003,"# generated using pymatgen data_Na3Fe2Mo5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.75161300 _cell_length_b 5.75161328 _cell_length_c 21.94573500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000417 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3Fe2Mo5O16 _chemical_formula_sum 'Na6 Fe4 Mo10 O32' _cell_volume 628.72405709 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.33333300 0.66666700 0.61623700 1 Na Na1 1 0.66666700 0.33333300 0.38376300 1 Na Na2 1 0.00000000 0.00000000 0.00000000 1 Na Na3 1 0.66666700 0.33333300 0.88877300 1 Na Na4 1 0.33333300 0.66666700 0.11122700 1 Na Na5 1 0.00000000 0.00000000 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.34909400 1 Fe Fe7 1 0.00000000 0.00000000 0.85405600 1 Fe Fe8 1 0.00000000 0.00000000 0.65090600 1 Fe Fe9 1 0.00000000 0.00000000 0.14594400 1 Mo Mo10 1 0.66666700 0.33333300 0.56701600 1 Mo Mo11 1 0.03286100 0.51643100 0.24941500 1 Mo Mo12 1 0.33333300 0.66666700 0.43298400 1 Mo Mo13 1 0.51643100 0.48356900 0.75058500 1 Mo Mo14 1 0.48356900 0.51643100 0.24941500 1 Mo Mo15 1 0.51643100 0.03286100 0.75058500 1 Mo Mo16 1 0.66666700 0.33333300 0.07234300 1 Mo Mo17 1 0.96713900 0.48356900 0.75058500 1 Mo Mo18 1 0.48356900 0.96713900 0.24941500 1 Mo Mo19 1 0.33333300 0.66666700 0.92765700 1 O O20 1 0.31593400 0.15796700 0.58806000 1 O O21 1 0.68406600 0.84203300 0.41194000 1 O O22 1 0.31370400 0.15685200 0.09316500 1 O O23 1 0.15685200 0.31370400 0.90683500 1 O O24 1 0.67893900 0.83947000 0.19460300 1 O O25 1 0.17027300 0.82972700 0.69946400 1 O O26 1 0.84203300 0.68406600 0.58806000 1 O O27 1 0.33333300 0.66666700 0.51315400 1 O O28 1 0.84314800 0.15685200 0.09316500 1 O O29 1 0.15796700 0.31593400 0.41194000 1 O O30 1 0.16053000 0.32106100 0.19460300 1 O O31 1 0.68629600 0.84314800 0.90683500 1 O O32 1 0.66666700 0.33333300 0.20231800 1 O O33 1 0.82972700 0.17027300 0.30053600 1 O O34 1 0.83947000 0.16053000 0.80539700 1 O O35 1 0.66666700 0.33333300 0.48684600 1 O O36 1 0.33333300 0.66666700 0.79768200 1 O O37 1 0.17027300 0.34054700 0.69946400 1 O O38 1 0.84203300 0.15796700 0.58806000 1 O O39 1 0.33333300 0.66666700 0.31387100 1 O O40 1 0.16053000 0.83947000 0.19460300 1 O O41 1 0.33333300 0.66666700 0.00815200 1 O O42 1 0.83947000 0.67893900 0.80539700 1 O O43 1 0.66666700 0.33333300 0.68612900 1 O O44 1 0.34054700 0.17027300 0.30053600 1 O O45 1 0.65945300 0.82972700 0.69946400 1 O O46 1 0.82972700 0.65945300 0.30053600 1 O O47 1 0.15796700 0.84203300 0.41194000 1 O O48 1 0.15685200 0.84314800 0.90683500 1 O O49 1 0.32106100 0.16053000 0.80539700 1 O O50 1 0.66666700 0.33333300 0.99184800 1 O O51 1 0.84314800 0.68629600 0.09316500 1 " 11206,mp-11206,False,0.032202995733332074,-3.134038102666666,2003,"# generated using pymatgen data_LiTi(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61366893 _cell_length_b 6.61366893 _cell_length_c 5.32000770 _cell_angle_alpha 75.21482436 _cell_angle_beta 75.21482436 _cell_angle_gamma 81.96363488 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiTi(SiO3)2 _chemical_formula_sum 'Li2 Ti2 Si4 O12' _cell_volume 216.85069963 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.72911900 0.27088100 0.25000000 1 Li Li1 1 0.27088100 0.72911900 0.75000000 1 Ti Ti2 1 0.91195200 0.08804800 0.75000000 1 Ti Ti3 1 0.08804800 0.91195200 0.25000000 1 Si Si4 1 0.79598400 0.61018300 0.77844100 1 Si Si5 1 0.38981700 0.20401600 0.72155900 1 Si Si6 1 0.20401600 0.38981700 0.22155900 1 Si Si7 1 0.61018300 0.79598400 0.27844100 1 O O8 1 0.36606600 0.34069500 0.42288500 1 O O9 1 0.65930500 0.63393400 0.07711500 1 O O10 1 0.88624600 0.36728900 0.82676600 1 O O11 1 0.63271100 0.11375400 0.67323400 1 O O12 1 0.63393400 0.65930500 0.57711500 1 O O13 1 0.34069500 0.36606600 0.92288500 1 O O14 1 0.78504700 0.97218600 0.16370000 1 O O15 1 0.02781400 0.21495300 0.33630000 1 O O16 1 0.21495300 0.02781400 0.83630000 1 O O17 1 0.97218600 0.78504700 0.66370000 1 O O18 1 0.36728900 0.88624600 0.32676600 1 O O19 1 0.11375400 0.63271100 0.17323400 1 " 1079862,mp-1079862,False,0.0,-0.43784417583333335,2003,"# generated using pymatgen data_SrTl2Pd _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00973961 _cell_length_b 6.00973961 _cell_length_c 8.45713100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.54199519 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrTl2Pd _chemical_formula_sum 'Sr2 Tl4 Pd2' _cell_volume 213.93015610 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.56512700 0.43487300 0.75000000 1 Sr Sr1 1 0.43487300 0.56512700 0.25000000 1 Tl Tl2 1 0.85234500 0.14765500 0.94912400 1 Tl Tl3 1 0.14765500 0.85234500 0.05087600 1 Tl Tl4 1 0.85234500 0.14765500 0.55087600 1 Tl Tl5 1 0.14765500 0.85234500 0.44912400 1 Pd Pd6 1 0.71924000 0.28076000 0.25000000 1 Pd Pd7 1 0.28076000 0.71924000 0.75000000 1 " 24181,mp-24181,False,7.257281249994918e-05,-2.5270948881519404,2003,"# generated using pymatgen data_CsGaP3HO10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36808869 _cell_length_b 6.36808869 _cell_length_c 6.30166469 _cell_angle_alpha 74.44578974 _cell_angle_beta 74.44578974 _cell_angle_gamma 87.77382213 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsGaP3HO10 _chemical_formula_sum 'Cs1 Ga1 P3 H1 O10' _cell_volume 237.02300147 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.05337200 0.94662800 0.50000000 1 Ga Ga1 1 0.39035700 0.60964300 0.00000000 1 P P2 1 0.85403800 0.50913600 0.10481600 1 P P3 1 0.49086400 0.14596200 0.89518400 1 P P4 1 0.48715200 0.51284800 0.50000000 1 H H5 1 0.80261000 0.19739000 0.00000000 1 O O6 1 0.86160500 0.26109200 0.13959100 1 O O7 1 0.73890800 0.13839500 0.86040900 1 O O8 1 0.44664200 0.65851500 0.65984600 1 O O9 1 0.34148500 0.55335800 0.34015400 1 O O10 1 0.37991200 0.28876400 0.05007000 1 O O11 1 0.71123600 0.62008800 0.94993000 1 O O12 1 0.37383400 0.92593100 0.96502400 1 O O13 1 0.07406900 0.62616600 0.03497600 1 O O14 1 0.45527800 0.26065100 0.63901600 1 O O15 1 0.73934900 0.54472200 0.36098400 1 " 542388,mp-542388,False,0.007582340208324823,-0.35593897062499913,2003,"# generated using pymatgen data_Lu7Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41519584 _cell_length_b 6.41519584 _cell_length_c 19.97480300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.08329292 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu7Te _chemical_formula_sum 'Lu14 Te2' _cell_volume 458.69764462 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.98005800 0.01994200 0.89084500 1 Lu Lu1 1 0.01994200 0.98005800 0.10915500 1 Lu Lu2 1 0.01994200 0.98005800 0.39084500 1 Lu Lu3 1 0.98005800 0.01994200 0.60915500 1 Lu Lu4 1 0.75503600 0.24496400 0.35545700 1 Lu Lu5 1 0.24496400 0.75503600 0.64454300 1 Lu Lu6 1 0.24496400 0.75503600 0.85545700 1 Lu Lu7 1 0.75503600 0.24496400 0.14454300 1 Lu Lu8 1 0.64240300 0.35759700 0.98754600 1 Lu Lu9 1 0.35759700 0.64240300 0.01245400 1 Lu Lu10 1 0.35759700 0.64240300 0.48754600 1 Lu Lu11 1 0.64240300 0.35759700 0.51245400 1 Lu Lu12 1 0.56266300 0.43733700 0.75000000 1 Lu Lu13 1 0.43733700 0.56266300 0.25000000 1 Te Te14 1 0.85135200 0.14864800 0.75000000 1 Te Te15 1 0.14864800 0.85135200 0.25000000 1 " 31259,mp-31259,False,0.0,-1.0069192413461547,2003,"# generated using pymatgen data_Bi(IO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.11417800 _cell_length_b 8.97515800 _cell_length_c 17.01939850 _cell_angle_alpha 65.02001448 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Bi(IO3)3 _chemical_formula_sum 'Bi4 I12 O36' _cell_volume 846.58546816 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.71785600 0.34774200 0.60535500 1 Bi Bi1 1 0.21785600 0.65225800 0.89464500 1 Bi Bi2 1 0.28214400 0.65225800 0.39464500 1 Bi Bi3 1 0.78214400 0.34774200 0.10535500 1 I I4 1 0.90348200 0.91500300 0.69864600 1 I I5 1 0.40348200 0.08499700 0.80135400 1 I I6 1 0.09651800 0.08499700 0.30135400 1 I I7 1 0.59651800 0.91500300 0.19864600 1 I I8 1 0.36291600 0.14339800 0.52074500 1 I I9 1 0.86291600 0.85660200 0.97925500 1 I I10 1 0.63708400 0.85660200 0.47925500 1 I I11 1 0.13708400 0.14339800 0.02074500 1 I I12 1 0.81593200 0.43238900 0.35410700 1 I I13 1 0.31593200 0.56761100 0.14589300 1 I I14 1 0.18406800 0.56761100 0.64589300 1 I I15 1 0.68406800 0.43238900 0.85410700 1 O O16 1 0.17828200 0.84514300 0.74506000 1 O O17 1 0.67828200 0.15485700 0.75494000 1 O O18 1 0.82171800 0.15485700 0.25494000 1 O O19 1 0.32171800 0.84514300 0.24506000 1 O O20 1 0.91344200 0.83461800 0.61628000 1 O O21 1 0.41344200 0.16538200 0.88372000 1 O O22 1 0.08655800 0.16538200 0.38372000 1 O O23 1 0.58655800 0.83461800 0.11628000 1 O O24 1 0.99321400 0.13001200 0.63391900 1 O O25 1 0.49321400 0.86998800 0.86608100 1 O O26 1 0.00678600 0.86998800 0.36608100 1 O O27 1 0.50678600 0.13001200 0.13391900 1 O O28 1 0.52859400 0.09653300 0.61979000 1 O O29 1 0.02859400 0.90346700 0.88021000 1 O O30 1 0.47140600 0.90346700 0.38021000 1 O O31 1 0.97140600 0.09653300 0.11979000 1 O O32 1 0.60050400 0.39589500 0.96370900 1 O O33 1 0.10050400 0.60410500 0.53629100 1 O O34 1 0.39949600 0.60410500 0.03629100 1 O O35 1 0.89949600 0.39589500 0.46370900 1 O O36 1 0.44600600 0.56291000 0.80142100 1 O O37 1 0.94600600 0.43709000 0.69857900 1 O O38 1 0.55399400 0.43709000 0.19857900 1 O O39 1 0.05399400 0.56291000 0.30142100 1 O O40 1 0.88669900 0.60153900 0.82868100 1 O O41 1 0.38669900 0.39846100 0.67131900 1 O O42 1 0.11330100 0.39846100 0.17131900 1 O O43 1 0.61330100 0.60153900 0.32868100 1 O O44 1 0.10300300 0.36635100 0.99030200 1 O O45 1 0.60300300 0.63364900 0.50969800 1 O O46 1 0.89699700 0.63364900 0.00969800 1 O O47 1 0.39699700 0.36635100 0.49030200 1 O O48 1 0.91776700 0.14238000 0.94497500 1 O O49 1 0.41776700 0.85762000 0.55502500 1 O O50 1 0.08223300 0.85762000 0.05502500 1 O O51 1 0.58223300 0.14238000 0.44497500 1 " 567756,mp-567756,False,0.0,-1.6298091471428577,2003,"# generated using pymatgen data_La2CN3Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.29141507 _cell_length_b 8.29141507 _cell_length_c 3.95928800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 108.69091108 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2CN3Cl _chemical_formula_sum 'La4 C2 N6 Cl2' _cell_volume 257.83633633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.78734000 0.78734000 0.50000000 1 La La1 1 0.63781800 0.36218200 0.00000000 1 La La2 1 0.21266000 0.21266000 0.50000000 1 La La3 1 0.36218200 0.63781800 0.00000000 1 C C4 1 0.00000000 0.50000000 0.50000000 1 C C5 1 0.50000000 0.00000000 0.50000000 1 N N6 1 0.34431300 0.34431300 0.00000000 1 N N7 1 0.65568700 0.65568700 0.00000000 1 N N8 1 0.15061700 0.50528300 0.50000000 1 N N9 1 0.84938300 0.49471700 0.50000000 1 N N10 1 0.49471700 0.84938300 0.50000000 1 N N11 1 0.50528300 0.15061700 0.50000000 1 Cl Cl12 1 0.12187500 0.87812500 0.00000000 1 Cl Cl13 1 0.87812500 0.12187500 0.00000000 1 " 24215,mp-24215,False,0.0,-1.3560076493749995,2003,"# generated using pymatgen data_ScH3Br3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.66619200 _cell_length_b 9.78478739 _cell_length_c 9.90309806 _cell_angle_alpha 72.79502691 _cell_angle_beta 76.73290451 _cell_angle_gamma 80.80650386 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH3Br3N _chemical_formula_sum 'Sc4 H12 Br12 N4' _cell_volume 687.29093122 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.39766500 0.80788600 0.55239100 1 Sc Sc1 1 0.07861700 0.69522000 0.94035300 1 Sc Sc2 1 0.60233500 0.19211400 0.44760900 1 Sc Sc3 1 0.92138300 0.30478000 0.05964700 1 H H4 1 0.70177700 0.73911100 0.34960900 1 H H5 1 0.29822300 0.26088900 0.65039100 1 H H6 1 0.68796600 0.59808900 0.49101100 1 H H7 1 0.31203400 0.40191100 0.50898900 1 H H8 1 0.77778200 0.73947600 0.49178500 1 H H9 1 0.22221800 0.26052400 0.50821500 1 H H10 1 0.60432400 0.24052400 0.99889700 1 H H11 1 0.39567600 0.75947600 0.00110300 1 H H12 1 0.23987800 0.76023200 0.14580300 1 H H13 1 0.75377900 0.09968200 0.99644500 1 H H14 1 0.24622100 0.90031800 0.00355500 1 H H15 1 0.76012200 0.23976800 0.85419700 1 Br Br16 1 0.09221200 0.91440500 0.70229400 1 Br Br17 1 0.41550700 0.04729200 0.33565200 1 Br Br18 1 0.39536700 0.59090200 0.79098500 1 Br Br19 1 0.60463300 0.40909800 0.20901500 1 Br Br20 1 0.58449300 0.95270800 0.66434800 1 Br Br21 1 0.90778800 0.08559500 0.29770600 1 Br Br22 1 0.09818800 0.46020800 0.16057600 1 Br Br23 1 0.90181200 0.53979200 0.83942400 1 Br Br24 1 0.79455500 0.81871500 0.06391900 1 Br Br25 1 0.20544500 0.18128500 0.93608100 1 Br Br26 1 0.76209100 0.31439700 0.57307100 1 Br Br27 1 0.23790900 0.68560300 0.42692900 1 N N28 1 0.32518100 0.29118800 0.53939300 1 N N29 1 0.67481900 0.70881200 0.46060700 1 N N30 1 0.26212300 0.78952500 0.03490900 1 N N31 1 0.73787700 0.21047500 0.96509100 1 " 17888,mp-17888,False,0.0,-3.8644583367222225,2003,"# generated using pymatgen data_K2Zr3OF12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.77701538 _cell_length_b 10.77701538 _cell_length_c 10.77701512 _cell_angle_alpha 42.53240863 _cell_angle_beta 42.53240863 _cell_angle_gamma 42.53241019 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Zr3OF12 _chemical_formula_sum 'K4 Zr6 O2 F24' _cell_volume 517.97154869 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 K K1 1 0.50000000 0.50000000 0.50000000 1 K K2 1 0.13833000 0.13833000 0.13833000 1 K K3 1 0.86167000 0.86167000 0.86167000 1 Zr Zr4 1 0.57761400 0.57761400 0.03162000 1 Zr Zr5 1 0.03162000 0.57761400 0.57761400 1 Zr Zr6 1 0.57761400 0.03162000 0.57761400 1 Zr Zr7 1 0.42238600 0.96838000 0.42238600 1 Zr Zr8 1 0.96838000 0.42238600 0.42238600 1 Zr Zr9 1 0.42238600 0.42238600 0.96838000 1 O O10 1 0.71484400 0.71484400 0.71484400 1 O O11 1 0.28515600 0.28515600 0.28515600 1 F F12 1 0.70409100 0.70409100 0.36836300 1 F F13 1 0.36836300 0.70409100 0.70409100 1 F F14 1 0.70409100 0.36836300 0.70409100 1 F F15 1 0.29590900 0.63163700 0.29590900 1 F F16 1 0.29590900 0.29590900 0.63163700 1 F F17 1 0.63163700 0.29590900 0.29590900 1 F F18 1 0.91453200 0.91453200 0.40168400 1 F F19 1 0.40168400 0.91453200 0.91453200 1 F F20 1 0.64996200 0.35003800 0.00000000 1 F F21 1 0.35003800 0.00000000 0.64996200 1 F F22 1 0.00000000 0.64996200 0.35003800 1 F F23 1 0.35003800 0.64996200 0.00000000 1 F F24 1 0.64996200 0.00000000 0.35003800 1 F F25 1 0.00000000 0.35003800 0.64996200 1 F F26 1 0.91170200 0.34779500 0.34779500 1 F F27 1 0.34779500 0.34779500 0.91170200 1 F F28 1 0.34779500 0.91170200 0.34779500 1 F F29 1 0.65220500 0.08829800 0.65220500 1 F F30 1 0.08829800 0.65220500 0.65220500 1 F F31 1 0.65220500 0.65220500 0.08829800 1 F F32 1 0.59831600 0.08546800 0.08546800 1 F F33 1 0.08546800 0.08546800 0.59831600 1 F F34 1 0.08546800 0.59831600 0.08546800 1 F F35 1 0.91453200 0.40168400 0.91453200 1 " 31271,mp-31271,False,0.05710860875000012,-1.7249814807500001,2003,"# generated using pymatgen data_RbCO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.71095900 _cell_length_b 7.87814400 _cell_length_c 8.04467863 _cell_angle_alpha 78.49516639 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCO3 _chemical_formula_sum 'Rb8 C8 O24' _cell_volume 665.19078202 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.91366800 0.00610500 0.25152800 1 Rb Rb1 1 0.41366800 0.49389500 0.74847200 1 Rb Rb2 1 0.08633200 0.99389500 0.74847200 1 Rb Rb3 1 0.58633200 0.50610500 0.25152800 1 Rb Rb4 1 0.51293800 0.00563700 0.25420100 1 Rb Rb5 1 0.01293800 0.49436300 0.74579900 1 Rb Rb6 1 0.48706200 0.99436300 0.74579900 1 Rb Rb7 1 0.98706200 0.50563700 0.25420100 1 C C8 1 0.22549100 0.18571600 0.03668200 1 C C9 1 0.27450900 0.68571600 0.03668200 1 C C10 1 0.77450900 0.81428400 0.96331800 1 C C11 1 0.72549100 0.31428400 0.96331800 1 C C12 1 0.77845400 0.19386900 0.55278500 1 C C13 1 0.27845400 0.30613100 0.44721500 1 C C14 1 0.22154600 0.80613100 0.44721500 1 C C15 1 0.72154600 0.69386900 0.55278500 1 O O16 1 0.70538000 0.77184100 0.82743900 1 O O17 1 0.20538000 0.72815900 0.17256100 1 O O18 1 0.29462000 0.22815900 0.17256100 1 O O19 1 0.79462000 0.27184100 0.82743900 1 O O20 1 0.79090000 0.72572900 0.69311200 1 O O21 1 0.29090000 0.77427100 0.30688800 1 O O22 1 0.20910000 0.27427100 0.30688800 1 O O23 1 0.70910000 0.22572900 0.69311200 1 O O24 1 0.69811900 0.85808700 0.06650800 1 O O25 1 0.19811900 0.64191300 0.93349200 1 O O26 1 0.30188100 0.14191300 0.93349200 1 O O27 1 0.80188100 0.35808700 0.06650800 1 O O28 1 0.60538100 0.71200300 0.54713700 1 O O29 1 0.10538100 0.78799700 0.45286300 1 O O30 1 0.39461900 0.28799700 0.45286300 1 O O31 1 0.89461900 0.21200300 0.54713700 1 O O32 1 0.79687400 0.64945500 0.44888000 1 O O33 1 0.29687400 0.85054500 0.55112000 1 O O34 1 0.20312600 0.35054500 0.55112000 1 O O35 1 0.70312600 0.14945500 0.44888000 1 O O36 1 0.39093500 0.69663100 0.03297600 1 O O37 1 0.10906500 0.19663100 0.03297600 1 O O38 1 0.60906500 0.30336900 0.96702400 1 O O39 1 0.89093500 0.80336900 0.96702400 1 " 1194142,mp-1194142,False,0.0,-1.728066241133005,2003,"# generated using pymatgen data_CsTbSiS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.39746200 _cell_length_b 6.74206900 _cell_length_c 17.84204000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsTbSiS4 _chemical_formula_sum 'Cs4 Tb4 Si4 S16' _cell_volume 769.56519283 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50256800 0.49265700 0.96788600 1 Cs Cs1 1 0.99743200 0.50734300 0.46788600 1 Cs Cs2 1 0.00256800 0.00734300 0.03211400 1 Cs Cs3 1 0.49743200 0.99265700 0.53211400 1 Tb Tb4 1 0.29250500 0.48203100 0.22823300 1 Tb Tb5 1 0.20749500 0.51796900 0.72823300 1 Tb Tb6 1 0.79250500 0.01796900 0.77176700 1 Tb Tb7 1 0.70749500 0.98203100 0.27176700 1 Si Si8 1 0.78989000 0.51649600 0.16676300 1 Si Si9 1 0.71011000 0.48350400 0.66676300 1 Si Si10 1 0.28989000 0.98350400 0.83323700 1 Si Si11 1 0.21011000 0.01649600 0.33323700 1 S S12 1 0.05426100 0.51214400 0.09575300 1 S S13 1 0.44573900 0.48785600 0.59575300 1 S S14 1 0.55426100 0.98785600 0.90424700 1 S S15 1 0.94573900 0.01214400 0.40424700 1 S S16 1 0.61037500 0.43032300 0.77939800 1 S S17 1 0.88962500 0.56967700 0.27939800 1 S S18 1 0.11037500 0.06967700 0.22060200 1 S S19 1 0.38962500 0.93032300 0.72060200 1 S S20 1 0.56989400 0.74968200 0.14656600 1 S S21 1 0.93010600 0.25031800 0.64656600 1 S S22 1 0.06989400 0.75031800 0.85343400 1 S S23 1 0.43010600 0.24968200 0.35343400 1 S S24 1 0.60314700 0.25399900 0.15469000 1 S S25 1 0.89685300 0.74600100 0.65469000 1 S S26 1 0.10314700 0.24600100 0.84531000 1 S S27 1 0.39685300 0.75399900 0.34531000 1 " 542435,mp-542435,False,0.0,-1.0504224652083327,2003,"# generated using pymatgen data_Li3ScN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.71520508 _cell_length_b 8.71520508 _cell_length_c 8.71520508 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li3ScN2 _chemical_formula_sum 'Li24 Sc8 N16' _cell_volume 509.57832008 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.53985100 0.27404900 0.54171600 1 Li Li1 1 0.76580200 0.26766700 0.22595100 1 Li Li2 1 0.99813500 0.95828400 0.23233300 1 Li Li3 1 0.95828400 0.23233300 0.99813500 1 Li Li4 1 0.50186500 0.73419800 0.96014900 1 Li Li5 1 0.54171600 0.53985100 0.27404900 1 Li Li6 1 0.27404900 0.54171600 0.53985100 1 Li Li7 1 0.22595100 0.76580200 0.26766700 1 Li Li8 1 0.73419800 0.96014900 0.50186500 1 Li Li9 1 0.23233300 0.99813500 0.95828400 1 Li Li10 1 0.96014900 0.50186500 0.73419800 1 Li Li11 1 0.26766700 0.22595100 0.76580200 1 Li Li12 1 0.46014900 0.72595100 0.45828400 1 Li Li13 1 0.23419800 0.73233300 0.77404900 1 Li Li14 1 0.00186500 0.04171600 0.76766700 1 Li Li15 1 0.04171600 0.76766700 0.00186500 1 Li Li16 1 0.49813500 0.26580200 0.03985100 1 Li Li17 1 0.45828400 0.46014900 0.72595100 1 Li Li18 1 0.72595100 0.45828400 0.46014900 1 Li Li19 1 0.77404900 0.23419800 0.73233300 1 Li Li20 1 0.26580200 0.03985100 0.49813500 1 Li Li21 1 0.76766700 0.00186500 0.04171600 1 Li Li22 1 0.03985100 0.49813500 0.26580200 1 Li Li23 1 0.73233300 0.77404900 0.23419800 1 Sc Sc24 1 0.50000000 0.00000000 0.24240700 1 Sc Sc25 1 0.00000000 0.24240700 0.50000000 1 Sc Sc26 1 0.25759300 0.25759300 0.25759300 1 Sc Sc27 1 0.24240700 0.50000000 0.00000000 1 Sc Sc28 1 0.50000000 0.00000000 0.75759300 1 Sc Sc29 1 0.00000000 0.75759300 0.50000000 1 Sc Sc30 1 0.74240700 0.74240700 0.74240700 1 Sc Sc31 1 0.75759300 0.50000000 0.00000000 1 N N32 1 0.50000000 0.00000000 0.00000000 1 N N33 1 0.00000000 0.00000000 0.50000000 1 N N34 1 0.50000000 0.50000000 0.50000000 1 N N35 1 0.00000000 0.50000000 0.00000000 1 N N36 1 0.48600100 0.75000000 0.23600100 1 N N37 1 0.23600100 0.48600100 0.75000000 1 N N38 1 0.25000000 0.26399900 0.01399900 1 N N39 1 0.26399900 0.01399900 0.25000000 1 N N40 1 0.75000000 0.23600100 0.48600100 1 N N41 1 0.01399900 0.25000000 0.26399900 1 N N42 1 0.51399900 0.25000000 0.76399900 1 N N43 1 0.76399900 0.51399900 0.25000000 1 N N44 1 0.75000000 0.73600100 0.98600100 1 N N45 1 0.73600100 0.98600100 0.75000000 1 N N46 1 0.25000000 0.76399900 0.51399900 1 N N47 1 0.98600100 0.75000000 0.73600100 1 " 1196715,mp-1196715,False,0.2154725985714272,-0.7020923602380955,2003,"# generated using pymatgen data_H9RhC5NO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.79311200 _cell_length_b 7.82248340 _cell_length_c 10.24452485 _cell_angle_alpha 97.79645661 _cell_angle_beta 100.69162035 _cell_angle_gamma 111.56475786 _symmetry_Int_Tables_number 1 _chemical_formula_structural H9RhC5NO5 _chemical_formula_sum 'H18 Rh2 C10 N2 O10' _cell_volume 484.95524998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.58180600 0.66246400 0.13524200 1 H H1 1 0.41819400 0.33753600 0.86475800 1 H H2 1 0.21498800 0.62916200 0.94660700 1 H H3 1 0.78501200 0.37083800 0.05339300 1 H H4 1 0.39625200 0.86657700 0.72483600 1 H H5 1 0.60374800 0.13342300 0.27516400 1 H H6 1 0.55509100 0.73045000 0.41933000 1 H H7 1 0.44490900 0.26955000 0.58067000 1 H H8 1 0.29683400 0.53255200 0.37126200 1 H H9 1 0.70316600 0.46744800 0.62873800 1 H H10 1 0.32170700 0.74413700 0.31384500 1 H H11 1 0.67829300 0.25586300 0.68615500 1 H H12 1 0.08807800 0.82184300 0.60106700 1 H H13 1 0.91192200 0.17815700 0.39893300 1 H H14 1 0.10507600 0.87534800 0.43790000 1 H H15 1 0.89492400 0.12465200 0.56210000 1 H H16 1 0.97936900 0.63636100 0.45250100 1 H H17 1 0.02063100 0.36363900 0.54749900 1 Rh Rh18 1 0.87839100 0.93568300 0.88565800 1 Rh Rh19 1 0.12160900 0.06431700 0.11434200 1 C C20 1 0.70429200 0.76546700 0.09593500 1 C C21 1 0.29570800 0.23453300 0.90406500 1 C C22 1 0.15341400 0.74114500 0.96116300 1 C C23 1 0.84658600 0.25885500 0.03883700 1 C C24 1 0.46293800 0.81664400 0.64405200 1 C C25 1 0.53706200 0.18335600 0.35594800 1 C C26 1 0.37759000 0.68757200 0.39905700 1 C C27 1 0.62241000 0.31242800 0.60094300 1 C C28 1 0.11261800 0.77482500 0.50193700 1 C C29 1 0.88738200 0.22517500 0.49806300 1 N N30 1 0.32395200 0.76123700 0.52005400 1 N N31 1 0.67604800 0.23876300 0.47994600 1 O O32 1 0.65279000 0.75448800 0.96791200 1 O O33 1 0.34721000 0.24551200 0.03208800 1 O O34 1 0.00993100 0.73832600 0.86030600 1 O O35 1 0.99006900 0.26167400 0.13969400 1 O O36 1 0.12055800 0.12116400 0.81613600 1 O O37 1 0.87944200 0.87883600 0.18386400 1 O O38 1 0.76444700 0.14316300 0.92333600 1 O O39 1 0.23555300 0.85683700 0.07666400 1 O O40 1 0.64958500 0.81444400 0.66825000 1 O O41 1 0.35041500 0.18555600 0.33175000 1 " 24165,mp-24165,False,0.009272727416666626,-1.6709240859010421,2003,"# generated using pymatgen data_Li2H2SeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.07095200 _cell_length_b 5.72311100 _cell_length_c 8.58615605 _cell_angle_alpha 72.78102981 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2H2SeO5 _chemical_formula_sum 'Li4 H4 Se2 O10' _cell_volume 238.01583432 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.41125700 0.56214300 0.10338500 1 Li Li1 1 0.89902600 0.68755000 0.49554000 1 Li Li2 1 0.91125700 0.43785700 0.89661500 1 Li Li3 1 0.39902600 0.31245000 0.50446000 1 H H4 1 0.78436800 0.99664400 0.94274400 1 H H5 1 0.02617300 0.04349800 0.81774700 1 H H6 1 0.28436800 0.00335600 0.05725600 1 H H7 1 0.52617300 0.95650200 0.18225300 1 Se Se8 1 0.89725300 0.28471200 0.29179600 1 Se Se9 1 0.39725300 0.71528800 0.70820400 1 O O10 1 0.76854800 0.39447400 0.43580100 1 O O11 1 0.26854800 0.60552600 0.56419900 1 O O12 1 0.44553400 0.90712600 0.09233000 1 O O13 1 0.27760000 0.55408600 0.88999600 1 O O14 1 0.81265700 0.99262600 0.32560200 1 O O15 1 0.31265700 0.00737400 0.67439800 1 O O16 1 0.77760000 0.44591400 0.11000400 1 O O17 1 0.94553400 0.09287400 0.90767000 1 O O18 1 0.22542500 0.32243300 0.28997300 1 O O19 1 0.72542500 0.67756700 0.71002700 1 " 11200,mp-11200,False,0.0,-0.25011195499999994,2003,"# generated using pymatgen data_LaMg2Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.51019807 _cell_length_b 5.51019807 _cell_length_c 8.39438400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 135.32920076 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaMg2Ni _chemical_formula_sum 'La2 Mg4 Ni2' _cell_volume 179.18372611 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.43982500 0.56017500 0.25000000 1 La La1 1 0.56017500 0.43982500 0.75000000 1 Mg Mg2 1 0.84546800 0.15453200 0.55499000 1 Mg Mg3 1 0.15453200 0.84546800 0.44501000 1 Mg Mg4 1 0.84546800 0.15453200 0.94501000 1 Mg Mg5 1 0.15453200 0.84546800 0.05499000 1 Ni Ni6 1 0.27422800 0.72577200 0.75000000 1 Ni Ni7 1 0.72577200 0.27422800 0.25000000 1 " 11204,mp-11204,False,0.0,-0.5962651666666656,2003,"# generated using pymatgen data_Tm6FeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.09725925 _cell_length_b 8.09725925 _cell_length_c 4.09767300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999391 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm6FeSb2 _chemical_formula_sum 'Tm6 Fe1 Sb2' _cell_volume 232.67195854 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.23389800 0.00000000 0.00000000 1 Tm Tm1 1 0.76610200 0.76610200 0.00000000 1 Tm Tm2 1 0.00000000 0.23389800 0.00000000 1 Tm Tm3 1 0.00000000 0.60613100 0.50000000 1 Tm Tm4 1 0.39386900 0.39386900 0.50000000 1 Tm Tm5 1 0.60613100 0.00000000 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.33333300 0.66666700 0.00000000 1 Sb Sb8 1 0.66666700 0.33333300 0.00000000 1 " 6644,mp-6644,False,0.0,-2.8623375333333336,2003,"# generated using pymatgen data_LiLa2RuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79495500 _cell_length_b 5.56670500 _cell_length_c 9.63658138 _cell_angle_alpha 54.88973010 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiLa2RuO6 _chemical_formula_sum 'Li2 La4 Ru2 O12' _cell_volume 254.30174038 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.50000000 0.00000000 1 Li Li1 1 0.50000000 0.50000000 0.50000000 1 La La2 1 0.55953900 0.73698900 0.75133000 1 La La3 1 0.05953900 0.26301100 0.74867000 1 La La4 1 0.44046100 0.26301100 0.24867000 1 La La5 1 0.94046100 0.73698900 0.25133000 1 Ru Ru6 1 0.50000000 0.00000000 0.00000000 1 Ru Ru7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.02718100 0.15305300 0.25756400 1 O O9 1 0.52718100 0.84694700 0.24243600 1 O O10 1 0.97281900 0.84694700 0.74243600 1 O O11 1 0.47281900 0.15305300 0.75756400 1 O O12 1 0.28507700 0.76378200 0.54912300 1 O O13 1 0.78507700 0.23621800 0.95087700 1 O O14 1 0.68983200 0.66603100 0.04474100 1 O O15 1 0.18983200 0.33396900 0.45525900 1 O O16 1 0.31016800 0.33396900 0.95525900 1 O O17 1 0.81016800 0.66603100 0.54474100 1 O O18 1 0.21492300 0.76378200 0.04912300 1 O O19 1 0.71492300 0.23621800 0.45087700 1 " 11202,mp-11202,False,0.009177787469132781,-0.6119180111111109,2003,"# generated using pymatgen data_Y6FeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.23401461 _cell_length_b 8.23401461 _cell_length_c 4.15065900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000488 _symmetry_Int_Tables_number 1 _chemical_formula_structural Y6FeSb2 _chemical_formula_sum 'Y6 Fe1 Sb2' _cell_volume 243.70864309 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Y Y0 1 0.23376800 0.00000000 0.00000000 1 Y Y1 1 0.00000000 0.60179300 0.50000000 1 Y Y2 1 0.39820700 0.39820700 0.50000000 1 Y Y3 1 0.76623200 0.76623200 0.00000000 1 Y Y4 1 0.00000000 0.23376800 0.00000000 1 Y Y5 1 0.60179300 0.00000000 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.33333300 0.66666700 0.00000000 1 Sb Sb8 1 0.66666700 0.33333300 0.00000000 1 " 11203,mp-11203,False,0.0,-0.5976349655555551,2003,"# generated using pymatgen data_Lu6FeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01637664 _cell_length_b 8.01637664 _cell_length_c 4.06790200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000527 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu6FeSb2 _chemical_formula_sum 'Lu6 Fe1 Sb2' _cell_volume 226.39004088 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.23309400 0.00000000 0.00000000 1 Lu Lu1 1 0.76690600 0.76690600 0.00000000 1 Lu Lu2 1 0.00000000 0.23309400 0.00000000 1 Lu Lu3 1 0.00000000 0.61081200 0.50000000 1 Lu Lu4 1 0.38918800 0.38918800 0.50000000 1 Lu Lu5 1 0.61081200 0.00000000 0.50000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.33333300 0.66666700 0.00000000 1 Sb Sb8 1 0.66666700 0.33333300 0.00000000 1 " 19161,mp-19161,False,0.0,-2.6194441994999997,2003,"# generated using pymatgen data_Ca2CoWO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46875067 _cell_length_b 5.65691700 _cell_length_c 7.82982167 _cell_angle_alpha 89.99993375 _cell_angle_beta 90.33329102 _cell_angle_gamma 89.99704185 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca2CoWO6 _chemical_formula_sum 'Ca4 Co2 W2 O12' _cell_volume 242.22136799 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.98613300 0.05552500 0.25315700 1 Ca Ca1 1 0.51387900 0.55553100 0.24683400 1 Ca Ca2 1 0.01386800 0.94447400 0.74684400 1 Ca Ca3 1 0.48611900 0.44446700 0.75316700 1 Co Co4 1 0.49999900 0.00000000 0.00000000 1 Co Co5 1 0.00000000 0.49999900 0.50000000 1 W W6 1 0.49999700 0.00000200 0.49999700 1 W W7 1 0.00000800 0.50000100 0.00000000 1 O O8 1 0.68762900 0.28406600 0.44536200 1 O O9 1 0.81235300 0.78406600 0.05463700 1 O O10 1 0.31237400 0.71593500 0.55464100 1 O O11 1 0.18764800 0.21593700 0.94535900 1 O O12 1 0.21064800 0.19315600 0.54579000 1 O O13 1 0.28932300 0.69316500 0.95420900 1 O O14 1 0.78935400 0.80684200 0.45421200 1 O O15 1 0.71067100 0.30683400 0.04578700 1 O O16 1 0.09649600 0.46657400 0.23962200 1 O O17 1 0.40351800 0.96657300 0.26037600 1 O O18 1 0.59648200 0.03342800 0.73962800 1 O O19 1 0.90350400 0.53342600 0.76037800 1 " 1197789,mp-1197789,False,0.0,-0.537942025428572,2003,"# generated using pymatgen data_La4In21Pd10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.28251501 _cell_length_b 12.28251501 _cell_length_c 17.96443573 _cell_angle_alpha 55.91011450 _cell_angle_beta 55.91011450 _cell_angle_gamma 21.57035015 _symmetry_Int_Tables_number 1 _chemical_formula_structural La4In21Pd10 _chemical_formula_sum 'La4 In21 Pd10' _cell_volume 818.25596070 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.22886300 0.22886300 0.67500200 1 La La1 1 0.77113700 0.77113700 0.32499800 1 La La2 1 0.87814800 0.87814800 0.83359000 1 La La3 1 0.12185200 0.12185200 0.16641000 1 In In4 1 0.50000000 0.50000000 0.00000000 1 In In5 1 0.11463400 0.11463400 0.94885800 1 In In6 1 0.88536600 0.88536600 0.05114200 1 In In7 1 0.45882100 0.45882100 0.86752600 1 In In8 1 0.54117900 0.54117900 0.13247400 1 In In9 1 0.06472600 0.06472600 0.70279400 1 In In10 1 0.93527400 0.93527400 0.29720500 1 In In11 1 0.36947100 0.36947100 0.69907600 1 In In12 1 0.63052900 0.63052900 0.30092400 1 In In13 1 0.98969100 0.98969100 0.59298400 1 In In14 1 0.01030900 0.01030900 0.40701600 1 In In15 1 0.74939000 0.74939000 0.79505200 1 In In16 1 0.25061000 0.25061000 0.20494800 1 In In17 1 0.61475700 0.61475700 0.79644900 1 In In18 1 0.38524300 0.38524300 0.20355100 1 In In19 1 0.60161000 0.60161000 0.50299200 1 In In20 1 0.39839000 0.39839000 0.49700800 1 In In21 1 0.20055700 0.20055700 0.49645500 1 In In22 1 0.79944300 0.79944300 0.50354500 1 In In23 1 0.70205500 0.70205500 0.99881700 1 In In24 1 0.29794500 0.29794500 0.00118300 1 Pd Pd25 1 0.24897800 0.24897800 0.88615100 1 Pd Pd26 1 0.75102200 0.75102200 0.11384900 1 Pd Pd27 1 0.02473000 0.02473000 0.88843900 1 Pd Pd28 1 0.97527000 0.97527000 0.11156100 1 Pd Pd29 1 0.65305900 0.65305900 0.61259200 1 Pd Pd30 1 0.34694100 0.34694100 0.38740800 1 Pd Pd31 1 0.86418900 0.86418900 0.60624500 1 Pd Pd32 1 0.13581100 0.13581100 0.39375500 1 Pd Pd33 1 0.49574500 0.49574500 0.68578600 1 Pd Pd34 1 0.50425500 0.50425500 0.31421400 1 " 567822,mp-567822,False,0.0,-0.291151743571429,2003,"# generated using pymatgen data_Sr3In11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.47792653 _cell_length_b 9.47792653 _cell_length_c 9.47792653 _cell_angle_alpha 148.75196152 _cell_angle_beta 106.65446100 _cell_angle_gamma 81.86368036 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3In11 _chemical_formula_sum 'Sr3 In11' _cell_volume 413.86110660 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.69125400 0.69125400 0.00000000 1 Sr Sr1 1 0.30874600 0.30874600 0.00000000 1 Sr Sr2 1 0.00000000 0.00000000 0.00000000 1 In In3 1 0.57967400 0.85368900 0.72598500 1 In In4 1 0.12770400 0.85368900 0.27401500 1 In In5 1 0.02888500 0.65711400 0.37177100 1 In In6 1 0.42032600 0.14631100 0.27401500 1 In In7 1 0.97111500 0.34288600 0.62822900 1 In In8 1 0.69072800 0.50000000 0.19072800 1 In In9 1 0.30927200 0.50000000 0.80927200 1 In In10 1 0.87229600 0.14631100 0.72598500 1 In In11 1 0.71465700 0.34288600 0.37177100 1 In In12 1 0.50000000 0.00000000 0.50000000 1 In In13 1 0.28534300 0.65711400 0.62822900 1 " 542387,mp-542387,False,0.04884437914772688,-0.3603202845585161,2003,"# generated using pymatgen data_Na6TlSb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.27577411 _cell_length_b 9.27577411 _cell_length_c 17.80063796 _cell_angle_alpha 70.53222409 _cell_angle_beta 70.53222409 _cell_angle_gamma 71.20988862 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na6TlSb4 _chemical_formula_sum 'Na24 Tl4 Sb16' _cell_volume 1322.53008915 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.52923400 0.85637000 0.94647100 1 Na Na1 1 0.14363000 0.47076600 0.55352900 1 Na Na2 1 0.47076600 0.14363000 0.05352900 1 Na Na3 1 0.85637000 0.52923400 0.44647100 1 Na Na4 1 0.94334500 0.65325500 0.90058800 1 Na Na5 1 0.34674500 0.05665500 0.59941200 1 Na Na6 1 0.05665500 0.34674500 0.09941200 1 Na Na7 1 0.65325500 0.94334500 0.40058800 1 Na Na8 1 0.78468700 0.97739900 0.73807400 1 Na Na9 1 0.02260100 0.21531300 0.76192600 1 Na Na10 1 0.21531300 0.02260100 0.26192600 1 Na Na11 1 0.97739900 0.78468700 0.23807400 1 Na Na12 1 0.49370600 0.72898100 0.76539100 1 Na Na13 1 0.27101900 0.50629400 0.73460900 1 Na Na14 1 0.50629400 0.27101900 0.23460900 1 Na Na15 1 0.72898100 0.49370600 0.26539100 1 Na Na16 1 0.15708000 0.88446200 0.92283600 1 Na Na17 1 0.11553800 0.84292000 0.57716400 1 Na Na18 1 0.84292000 0.11553800 0.07716400 1 Na Na19 1 0.88446200 0.15708000 0.42283600 1 Na Na20 1 0.71710300 0.41860700 0.90814600 1 Na Na21 1 0.58139300 0.28289700 0.59185400 1 Na Na22 1 0.28289700 0.58139300 0.09185400 1 Na Na23 1 0.41860700 0.71710300 0.40814600 1 Tl Tl24 1 0.55877100 0.25719900 0.83096300 1 Tl Tl25 1 0.74280100 0.44122900 0.66903700 1 Tl Tl26 1 0.44122900 0.74280100 0.16903700 1 Tl Tl27 1 0.25719900 0.55877100 0.33096300 1 Sb Sb28 1 0.29629500 0.49724900 0.92729800 1 Sb Sb29 1 0.50275100 0.70370500 0.57270200 1 Sb Sb30 1 0.70370500 0.50275100 0.07270200 1 Sb Sb31 1 0.49724900 0.29629500 0.42729800 1 Sb Sb32 1 0.79613100 0.01617700 0.92871700 1 Sb Sb33 1 0.98382300 0.20386900 0.57128300 1 Sb Sb34 1 0.20386900 0.98382300 0.07128300 1 Sb Sb35 1 0.01617700 0.79613100 0.42871700 1 Sb Sb36 1 0.38321300 0.09740900 0.77067500 1 Sb Sb37 1 0.90259100 0.61678700 0.72932500 1 Sb Sb38 1 0.61678700 0.90259100 0.22932500 1 Sb Sb39 1 0.09740900 0.38321300 0.27067500 1 Sb Sb40 1 0.85455000 0.73232800 0.08580600 1 Sb Sb41 1 0.26767200 0.14545000 0.41419400 1 Sb Sb42 1 0.14545000 0.26767200 0.91419400 1 Sb Sb43 1 0.73232800 0.85455000 0.58580600 1 " 17874,mp-17874,False,0.0,-2.0059569991776316,2003,"# generated using pymatgen data_Sm2Cu(SeO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03748900 _cell_length_b 8.25779500 _cell_length_c 10.81800990 _cell_angle_alpha 70.05394252 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Cu(SeO3)4 _chemical_formula_sum 'Sm4 Cu2 Se8 O24' _cell_volume 590.96752815 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.66256400 0.76078800 0.58433000 1 Sm Sm1 1 0.16256400 0.73921200 0.41567000 1 Sm Sm2 1 0.33743600 0.23921200 0.41567000 1 Sm Sm3 1 0.83743600 0.26078800 0.58433000 1 Cu Cu4 1 0.50000000 0.50000000 0.00000000 1 Cu Cu5 1 0.00000000 0.00000000 0.00000000 1 Se Se6 1 0.82321200 0.13468100 0.31658600 1 Se Se7 1 0.32321200 0.36531900 0.68341400 1 Se Se8 1 0.67215900 0.87604200 0.86513500 1 Se Se9 1 0.17215900 0.62395800 0.13486500 1 Se Se10 1 0.32784100 0.12395800 0.13486500 1 Se Se11 1 0.82784100 0.37604200 0.86513500 1 Se Se12 1 0.67678800 0.63468100 0.31658600 1 Se Se13 1 0.17678800 0.86531900 0.68341400 1 O O14 1 0.34578500 0.91059700 0.55645100 1 O O15 1 0.84578500 0.58940300 0.44354900 1 O O16 1 0.65421500 0.08940300 0.44354900 1 O O17 1 0.15421500 0.41059700 0.55645100 1 O O18 1 0.11314300 0.07406900 0.65560700 1 O O19 1 0.61314300 0.42593100 0.34439300 1 O O20 1 0.88685700 0.92593100 0.34439300 1 O O21 1 0.38685700 0.57406900 0.65560700 1 O O22 1 0.50692700 0.72085400 0.39325900 1 O O23 1 0.00692700 0.77914600 0.60674100 1 O O24 1 0.77817100 0.46881900 0.70004400 1 O O25 1 0.27817100 0.03118100 0.29995600 1 O O26 1 0.22182900 0.53118100 0.29995600 1 O O27 1 0.72182900 0.96881900 0.70004400 1 O O28 1 0.88212500 0.17666600 0.84830800 1 O O29 1 0.38212500 0.32333400 0.15169200 1 O O30 1 0.11787500 0.82333400 0.15169200 1 O O31 1 0.61787500 0.67666600 0.84830800 1 O O32 1 0.89147200 0.82287300 0.94177600 1 O O33 1 0.39147200 0.67712700 0.05822400 1 O O34 1 0.10852800 0.17712700 0.05822400 1 O O35 1 0.60852800 0.32287300 0.94177600 1 O O36 1 0.49307300 0.27914600 0.60674100 1 O O37 1 0.99307300 0.22085400 0.39325900 1 " 560925,mp-560925,False,0.0016095386363597086,-2.8403644508072103,2003,"# generated using pymatgen data_Na5Fe3F14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.42880800 _cell_length_b 7.52872700 _cell_length_c 12.87864626 _cell_angle_alpha 55.22259577 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na5Fe3F14 _chemical_formula_sum 'Na10 Fe6 F28' _cell_volume 591.63242055 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.69845200 0.99438900 0.24748000 1 Na Na1 1 0.80154800 0.99438900 0.74748000 1 Na Na2 1 0.30154800 0.00561100 0.75252000 1 Na Na3 1 0.25429200 0.51077500 0.26165200 1 Na Na4 1 0.75429200 0.48922500 0.23834800 1 Na Na5 1 0.24570800 0.51077500 0.76165200 1 Na Na6 1 0.00000000 0.50000000 0.50000000 1 Na Na7 1 0.50000000 0.50000000 0.00000000 1 Na Na8 1 0.74570800 0.48922500 0.73834800 1 Na Na9 1 0.19845200 0.00561100 0.25252000 1 Fe Fe10 1 0.00000000 0.00000000 0.50000000 1 Fe Fe11 1 0.50000000 0.00000000 0.50000000 1 Fe Fe12 1 0.50000000 0.00000000 0.00000000 1 Fe Fe13 1 0.00000000 0.50000000 0.00000000 1 Fe Fe14 1 0.00000000 0.00000000 0.00000000 1 Fe Fe15 1 0.50000000 0.50000000 0.50000000 1 F F16 1 0.29130900 0.64412500 0.39095000 1 F F17 1 0.57345500 0.74942100 0.50275900 1 F F18 1 0.33752400 0.38613500 0.64283200 1 F F19 1 0.05958300 0.81249000 0.17592700 1 F F20 1 0.20869100 0.64412500 0.89095000 1 F F21 1 0.43604800 0.04875700 0.12827400 1 F F22 1 0.83752400 0.61386500 0.85716800 1 F F23 1 0.06395200 0.04875700 0.62827400 1 F F24 1 0.79130900 0.35587500 0.10905000 1 F F25 1 0.24728300 0.99335000 0.94624700 1 F F26 1 0.93604700 0.95124300 0.37172600 1 F F27 1 0.66247600 0.61386500 0.35716800 1 F F28 1 0.99417900 0.31534500 0.38161700 1 F F29 1 0.00582100 0.68465500 0.61838300 1 F F30 1 0.07345500 0.25057900 0.99724100 1 F F31 1 0.50582100 0.31534500 0.88161700 1 F F32 1 0.55958300 0.18751000 0.32407300 1 F F33 1 0.70869100 0.35587500 0.60905000 1 F F34 1 0.44041700 0.81249000 0.67592700 1 F F35 1 0.42654500 0.25057900 0.49724100 1 F F36 1 0.75271700 0.00665000 0.05375300 1 F F37 1 0.25271700 0.99335000 0.44624700 1 F F38 1 0.49417900 0.68465500 0.11838300 1 F F39 1 0.94041700 0.18751000 0.82407300 1 F F40 1 0.92654500 0.74942100 0.00275900 1 F F41 1 0.16247600 0.38613500 0.14283200 1 F F42 1 0.56395200 0.95124300 0.87172600 1 F F43 1 0.74728300 0.00665000 0.55375300 1 " 20926,mp-20926,False,0.05523673777776761,-2.3304256672222214,2003,"# generated using pymatgen data_BaNdCo2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.95829000 _cell_length_b 3.95829000 _cell_length_c 7.78286800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNdCo2O5 _chemical_formula_sum 'Ba1 Nd1 Co2 O5' _cell_volume 121.94244065 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.50000000 1 Nd Nd1 1 0.50000000 0.50000000 0.00000000 1 Co Co2 1 0.00000000 0.00000000 0.24521100 1 Co Co3 1 0.00000000 0.00000000 0.75478900 1 O O4 1 0.00000000 0.50000000 0.19216500 1 O O5 1 0.00000000 0.50000000 0.80783500 1 O O6 1 0.50000000 0.00000000 0.19216500 1 O O7 1 0.50000000 0.00000000 0.80783500 1 O O8 1 0.00000000 0.00000000 0.50000000 1 " 558690,mp-558690,False,0.058432082812500674,-2.629095416805555,2003,"# generated using pymatgen data_ZnB4O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36384396 _cell_length_b 6.36384396 _cell_length_c 5.22112800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 118.06880590 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnB4O7 _chemical_formula_sum 'Zn2 B8 O14' _cell_volume 186.57807286 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.76610300 0.76610300 0.75000000 1 Zn Zn1 1 0.23389700 0.23389700 0.25000000 1 B B2 1 0.70242900 0.29757100 0.50000000 1 B B3 1 0.29757100 0.70242900 0.00000000 1 B B4 1 0.70242900 0.29757100 0.00000000 1 B B5 1 0.68956400 0.92463100 0.25000000 1 B B6 1 0.92463100 0.68956400 0.25000000 1 B B7 1 0.29757100 0.70242900 0.50000000 1 B B8 1 0.07536900 0.31043600 0.75000000 1 B B9 1 0.31043600 0.07536900 0.75000000 1 O O10 1 0.92034100 0.92034100 0.25000000 1 O O11 1 0.44580600 0.18930700 0.97694100 1 O O12 1 0.07965900 0.07965900 0.75000000 1 O O13 1 0.55419400 0.81069300 0.02305900 1 O O14 1 0.81069300 0.55419400 0.47694100 1 O O15 1 0.19550300 0.75492600 0.25000000 1 O O16 1 0.44580600 0.18930700 0.52305900 1 O O17 1 0.18930700 0.44580600 0.97694100 1 O O18 1 0.24507400 0.80449700 0.75000000 1 O O19 1 0.81069300 0.55419400 0.02305900 1 O O20 1 0.75492600 0.19550300 0.25000000 1 O O21 1 0.18930700 0.44580600 0.52305900 1 O O22 1 0.80449700 0.24507400 0.75000000 1 O O23 1 0.55419400 0.81069300 0.47694100 1 " 552056,mp-552056,False,0.050592435750002274,-1.588042677,2003,"# generated using pymatgen data_PbCClO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.24401807 _cell_length_b 4.24401807 _cell_length_c 9.51729268 _cell_angle_alpha 86.48857519 _cell_angle_beta 86.48857519 _cell_angle_gamma 89.38686391 _symmetry_Int_Tables_number 1 _chemical_formula_structural PbCClO2 _chemical_formula_sum 'Pb2 C2 Cl2 O4' _cell_volume 170.77531287 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.22850200 0.22850200 0.22285000 1 Pb Pb1 1 0.77149800 0.77149800 0.77715000 1 C C2 1 0.36957600 0.63042400 0.50000000 1 C C3 1 0.63042400 0.36957600 0.50000000 1 Cl Cl4 1 0.27292300 0.27292300 0.88375500 1 Cl Cl5 1 0.72707700 0.72707700 0.11624500 1 O O6 1 0.67114500 0.21412700 0.39052800 1 O O7 1 0.78587300 0.32885500 0.60947200 1 O O8 1 0.21412700 0.67114500 0.39052800 1 O O9 1 0.32885500 0.78587300 0.60947200 1 " 11201,mp-11201,False,0.0,-0.6234422666666661,2003,"# generated using pymatgen data_Sc6FeSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.65909266 _cell_length_b 7.65909266 _cell_length_c 3.90699100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000567 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc6FeSb2 _chemical_formula_sum 'Sc6 Fe1 Sb2' _cell_volume 198.48498765 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.61077400 0.00000000 0.50000000 1 Sc Sc1 1 0.38922600 0.38922600 0.50000000 1 Sc Sc2 1 0.00000000 0.61077400 0.50000000 1 Sc Sc3 1 0.23206900 0.00000000 0.00000000 1 Sc Sc4 1 0.76793100 0.76793100 0.00000000 1 Sc Sc5 1 0.00000000 0.23206900 0.00000000 1 Fe Fe6 1 0.00000000 0.00000000 0.50000000 1 Sb Sb7 1 0.33333300 0.66666700 0.00000000 1 Sb Sb8 1 0.66666700 0.33333300 0.00000000 1 " 1056079,mp-1056079,False,1.9829344899999999,1.9829344899999999,2003,"# generated using pymatgen data_Cu _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.28959700 _cell_length_b 11.84289500 _cell_length_c 22.74757654 _cell_angle_alpha 78.06408012 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cu _chemical_formula_sum Cu1 _cell_volume 603.47518159 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.50000000 1 " 31276,mp-31276,False,0.014562536374996604,-0.9400739286666667,2003,"# generated using pymatgen data_Cd2PCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.11777300 _cell_length_b 7.85369800 _cell_length_c 8.14137521 _cell_angle_alpha 60.35825975 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2PCl2 _chemical_formula_sum 'Cd8 P4 Cl8' _cell_volume 506.69650934 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.41918400 0.43067400 0.26804600 1 Cd Cd1 1 0.91918400 0.56932600 0.23195400 1 Cd Cd2 1 0.58081600 0.56932600 0.73195400 1 Cd Cd3 1 0.08081600 0.43067400 0.76804600 1 Cd Cd4 1 0.29513000 0.96876400 0.20908500 1 Cd Cd5 1 0.79513000 0.03123600 0.29091500 1 Cd Cd6 1 0.70487000 0.03123600 0.79091500 1 Cd Cd7 1 0.20487000 0.96876400 0.70908500 1 P P8 1 0.89136800 0.93466900 0.05526600 1 P P9 1 0.10863200 0.06533100 0.94473400 1 P P10 1 0.60863200 0.93466900 0.55526600 1 P P11 1 0.39136800 0.06533100 0.44473400 1 Cl Cl12 1 0.02670100 0.24325900 0.30555500 1 Cl Cl13 1 0.47329900 0.24325900 0.80555500 1 Cl Cl14 1 0.52670100 0.75674100 0.19444500 1 Cl Cl15 1 0.97329900 0.75674100 0.69444500 1 Cl Cl16 1 0.19597100 0.57884700 0.42229200 1 Cl Cl17 1 0.69597100 0.42115300 0.07770800 1 Cl Cl18 1 0.80402900 0.42115300 0.57770800 1 Cl Cl19 1 0.30402900 0.57884700 0.92229200 1 " 11207,mp-11207,False,0.040983677977257216,-3.2133517609090902,2003,"# generated using pymatgen data_Pr3ReO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.70730144 _cell_length_b 6.70730144 _cell_length_c 7.68737500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 111.40848072 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr3ReO7 _chemical_formula_sum 'Pr6 Re2 O14' _cell_volume 321.97654583 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.02637000 0.58089100 0.25000000 1 Pr Pr1 1 0.97363000 0.41910900 0.75000000 1 Pr Pr2 1 0.50000000 0.50000000 0.50000000 1 Pr Pr3 1 0.50000000 0.50000000 0.00000000 1 Pr Pr4 1 0.41910900 0.97363000 0.75000000 1 Pr Pr5 1 0.58089100 0.02637000 0.25000000 1 Re Re6 1 0.00000000 0.00000000 0.00000000 1 Re Re7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.60619600 0.34354400 0.75000000 1 O O9 1 0.39380400 0.65645600 0.25000000 1 O O10 1 0.34354400 0.60619600 0.75000000 1 O O11 1 0.65645600 0.39380400 0.25000000 1 O O12 1 0.30940500 0.05910200 0.03741100 1 O O13 1 0.69059500 0.94089800 0.53741100 1 O O14 1 0.05910200 0.30940500 0.46258900 1 O O15 1 0.94089800 0.69059500 0.96258900 1 O O16 1 0.92319300 0.92319300 0.25000000 1 O O17 1 0.07680700 0.07680700 0.75000000 1 O O18 1 0.05910200 0.30940500 0.03741100 1 O O19 1 0.94089800 0.69059500 0.53741100 1 O O20 1 0.30940500 0.05910200 0.46258900 1 O O21 1 0.69059500 0.94089800 0.96258900 1 " 1189952,mp-1189952,False,0.0,-1.4433561240942607,2003,"# generated using pymatgen data_Na2NiH4(SeO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.61391306 _cell_length_b 6.00554076 _cell_length_c 7.50769743 _cell_angle_alpha 110.02338637 _cell_angle_beta 99.30938470 _cell_angle_gamma 106.19543777 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2NiH4(SeO5)2 _chemical_formula_sum 'Na2 Ni1 H4 Se2 O10' _cell_volume 218.90037885 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.33649800 0.70775600 0.25111400 1 Na Na1 1 0.66350200 0.29224400 0.74888600 1 Ni Ni2 1 0.00000000 0.00000000 0.00000000 1 H H3 1 0.85394100 0.87393300 0.62100800 1 H H4 1 0.14605900 0.12606700 0.37899200 1 H H5 1 0.08196900 0.14162800 0.71625500 1 H H6 1 0.91803100 0.85837200 0.28374500 1 Se Se7 1 0.33880600 0.66689000 0.76277600 1 Se Se8 1 0.66119400 0.33311000 0.23722400 1 O O9 1 0.10396800 0.67897300 0.87755200 1 O O10 1 0.89603200 0.32102700 0.12244800 1 O O11 1 0.61943400 0.75862500 0.93734100 1 O O12 1 0.38056600 0.24137500 0.06265900 1 O O13 1 0.35630900 0.83409300 0.62725700 1 O O14 1 0.64369100 0.16590700 0.37274300 1 O O15 1 0.27489100 0.35762500 0.62871800 1 O O16 1 0.72510900 0.64237500 0.37128200 1 O O17 1 0.92692500 0.03888000 0.73856700 1 O O18 1 0.07307500 0.96112000 0.26143300 1 " 19398,mp-19398,False,0.0,-1.6793968136111102,2003,"# generated using pymatgen data_FeAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.39862453 _cell_length_b 9.39862453 _cell_length_c 9.39862453 _cell_angle_alpha 138.68262733 _cell_angle_beta 108.50013877 _cell_angle_gamma 86.07957566 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAsO4 _chemical_formula_sum 'Fe6 As6 O24' _cell_volume 500.29428352 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.00000000 0.50000000 0.50000000 1 Fe Fe1 1 0.50000000 0.00000000 0.50000000 1 Fe Fe2 1 0.88596100 0.88596100 0.50000000 1 Fe Fe3 1 0.61403900 0.11403900 0.00000000 1 Fe Fe4 1 0.11403900 0.11403900 0.50000000 1 Fe Fe5 1 0.38596100 0.88596100 0.00000000 1 As As6 1 0.25000000 0.82079200 0.57079200 1 As As7 1 0.75000000 0.17920800 0.42920800 1 As As8 1 0.82326200 0.32326200 0.00000000 1 As As9 1 0.67673800 0.67673800 0.50000000 1 As As10 1 0.17673800 0.67673800 0.00000000 1 As As11 1 0.32326200 0.32326200 0.50000000 1 O O12 1 0.12170600 0.97670400 0.59841100 1 O O13 1 0.37829400 0.97670400 0.85499800 1 O O14 1 0.62170600 0.02329600 0.14500200 1 O O15 1 0.87829400 0.02329600 0.40158900 1 O O16 1 0.14412700 0.58215000 0.43802300 1 O O17 1 0.35587300 0.79389600 0.43802300 1 O O18 1 0.85587300 0.41785000 0.56197700 1 O O19 1 0.64412700 0.20610400 0.56197700 1 O O20 1 0.14148800 0.40360800 0.82617100 1 O O21 1 0.35851200 0.18468300 0.26212000 1 O O22 1 0.42256300 0.59639200 0.73788000 1 O O23 1 0.07743700 0.81531700 0.17382900 1 O O24 1 0.65176900 0.80613200 0.42598000 1 O O25 1 0.84823100 0.27421100 0.15436400 1 O O26 1 0.61984800 0.19386800 0.84563600 1 O O27 1 0.88015200 0.72578900 0.57402000 1 O O28 1 0.34823100 0.19386800 0.57402000 1 O O29 1 0.15176900 0.72578900 0.84563600 1 O O30 1 0.38015200 0.80613200 0.15436400 1 O O31 1 0.11984800 0.27421100 0.42598000 1 O O32 1 0.92256300 0.18468300 0.82617100 1 O O33 1 0.57743700 0.40360800 0.26212000 1 O O34 1 0.64148800 0.81531700 0.73788000 1 O O35 1 0.85851200 0.59639200 0.17382900 1 " 11157,mp-11157,False,0.0,-0.4961402163888889,2003,"# generated using pymatgen data_SmMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.40954234 _cell_length_b 7.40954234 _cell_length_c 4.50154600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000307 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmMgGa _chemical_formula_sum 'Sm3 Mg3 Ga3' _cell_volume 214.03021082 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.00000000 0.57626300 0.00000000 1 Sm Sm1 1 0.42373700 0.42373700 0.00000000 1 Sm Sm2 1 0.57626300 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.24331100 0.50000000 1 Mg Mg4 1 0.75668900 0.75668900 0.50000000 1 Mg Mg5 1 0.24331100 0.00000000 0.50000000 1 Ga Ga6 1 0.33333300 0.66666700 0.50000000 1 Ga Ga7 1 0.66666700 0.33333300 0.50000000 1 Ga Ga8 1 0.00000000 0.00000000 0.00000000 1 " 1194093,mp-1194093,False,0.05819477310344556,-0.5283772089655181,2003,"# generated using pymatgen data_H16PtC4(NCl3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.35765500 _cell_length_b 8.66949200 _cell_length_c 8.66949200 _cell_angle_alpha 73.89866996 _cell_angle_beta 64.89099021 _cell_angle_gamma 64.89099021 _symmetry_Int_Tables_number 1 _chemical_formula_structural H16PtC4(NCl3)2 _chemical_formula_sum 'H16 Pt1 C4 N2 Cl6' _cell_volume 450.22317787 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.23135600 0.65642700 0.65642700 1 H H1 1 0.45579000 0.65642700 0.65642700 1 H H2 1 0.76864400 0.34357300 0.34357300 1 H H3 1 0.54421000 0.34357300 0.34357300 1 H H4 1 0.27872700 0.92383800 0.51870900 1 H H5 1 0.27872700 0.51870900 0.92383800 1 H H6 1 0.72127300 0.48129100 0.07616200 1 H H7 1 0.72127300 0.07616200 0.48129100 1 H H8 1 0.04592100 0.95410200 0.71017700 1 H H9 1 0.28980100 0.71017700 0.95410200 1 H H10 1 0.95407900 0.28982300 0.04589800 1 H H11 1 0.71019900 0.04589800 0.28982300 1 H H12 1 0.95407900 0.04589800 0.28982300 1 H H13 1 0.71019900 0.28982300 0.04589800 1 H H14 1 0.04592100 0.71017700 0.95410200 1 H H15 1 0.28980100 0.95410200 0.71017700 1 Pt Pt16 1 0.00000000 0.50000000 0.50000000 1 C C17 1 0.22122500 0.89889900 0.65865000 1 C C18 1 0.22122500 0.65865000 0.89889900 1 C C19 1 0.77877500 0.34135000 0.10110100 1 C C20 1 0.77877500 0.10110100 0.34135000 1 N N21 1 0.29009400 0.70990600 0.70990600 1 N N22 1 0.70990600 0.29009400 0.29009400 1 Cl Cl23 1 0.22973300 0.65685400 0.34314600 1 Cl Cl24 1 0.77026700 0.34314600 0.65685400 1 Cl Cl25 1 0.77026700 0.65685400 0.34314600 1 Cl Cl26 1 0.22973300 0.34314600 0.65685400 1 Cl Cl27 1 0.79952200 0.70047800 0.70047800 1 Cl Cl28 1 0.20047800 0.29952200 0.29952200 1 " 11584,mp-11584,False,0.0,-0.32729358999999886,2003,"# generated using pymatgen data_Lu8Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.03426749 _cell_length_b 9.03426749 _cell_length_c 3.69257600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999624 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu8Te _chemical_formula_sum 'Lu8 Te1' _cell_volume 261.00328945 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.72215800 0.72215800 0.00000000 1 Lu Lu1 1 0.00000000 0.27784200 0.00000000 1 Lu Lu2 1 0.61363600 0.00000000 0.50000000 1 Lu Lu3 1 0.38636400 0.38636400 0.50000000 1 Lu Lu4 1 0.00000000 0.61363600 0.50000000 1 Lu Lu5 1 0.33333300 0.66666700 0.00000000 1 Lu Lu6 1 0.66666700 0.33333300 0.00000000 1 Lu Lu7 1 0.27784200 0.00000000 0.00000000 1 Te Te8 1 0.00000000 0.00000000 0.50000000 1 " 19136,mp-19136,False,0.013591979874991722,-2.579582682333334,2003,"# generated using pymatgen data_TbFe3(BO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12326570 _cell_length_b 6.12326570 _cell_length_c 6.12326642 _cell_angle_alpha 103.81087653 _cell_angle_beta 103.81087653 _cell_angle_gamma 103.81088197 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbFe3(BO3)4 _chemical_formula_sum 'Tb1 Fe3 B4 O12' _cell_volume 205.58510012 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.00000000 0.00000000 0.00000000 1 Fe Fe1 1 0.00000000 0.44992600 0.55007400 1 Fe Fe2 1 0.44992600 0.55007400 0.00000000 1 Fe Fe3 1 0.55007400 0.00000000 0.44992600 1 B B4 1 0.94782100 0.50000000 0.05217900 1 B B5 1 0.05217900 0.94782100 0.50000000 1 B B6 1 0.50000000 0.50000000 0.50000000 1 B B7 1 0.50000000 0.05217900 0.94782100 1 O O8 1 0.50000000 0.64362300 0.35637700 1 O O9 1 0.35637700 0.50000000 0.64362300 1 O O10 1 0.03071200 0.79500600 0.63306600 1 O O11 1 0.36693400 0.20499400 0.96928800 1 O O12 1 0.79500600 0.63306600 0.03071200 1 O O13 1 0.50000000 0.90863000 0.09137000 1 O O14 1 0.64362300 0.35637700 0.50000000 1 O O15 1 0.09137000 0.50000000 0.90863000 1 O O16 1 0.96928800 0.36693400 0.20499400 1 O O17 1 0.90863000 0.09137000 0.50000000 1 O O18 1 0.63306600 0.03071200 0.79500600 1 O O19 1 0.20499400 0.96928800 0.36693400 1 " 11156,mp-11156,False,0.0,-0.47290583472222203,2003,"# generated using pymatgen data_TmMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.20578760 _cell_length_b 7.20578760 _cell_length_c 4.40551900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999632 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmMgGa _chemical_formula_sum 'Tm3 Mg3 Ga3' _cell_volume 198.10281166 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.57231300 0.00000000 1 Tm Tm1 1 0.42768700 0.42768700 0.00000000 1 Tm Tm2 1 0.57231300 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.24375000 0.50000000 1 Mg Mg4 1 0.75625000 0.75625000 0.50000000 1 Mg Mg5 1 0.24375000 0.00000000 0.50000000 1 Ga Ga6 1 0.66666700 0.33333300 0.50000000 1 Ga Ga7 1 0.33333300 0.66666700 0.50000000 1 Ga Ga8 1 0.00000000 0.00000000 0.00000000 1 " 11155,mp-11155,False,0.0,-0.4887844458333331,2003,"# generated using pymatgen data_NdMgGa _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48325841 _cell_length_b 7.48325841 _cell_length_c 4.54102600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000359 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdMgGa _chemical_formula_sum 'Nd3 Mg3 Ga3' _cell_volume 220.22473136 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.42277000 0.00000000 1 Nd Nd1 1 0.57723000 0.57723000 0.00000000 1 Nd Nd2 1 0.42277000 0.00000000 0.00000000 1 Mg Mg3 1 0.00000000 0.75723100 0.50000000 1 Mg Mg4 1 0.24276900 0.24276900 0.50000000 1 Mg Mg5 1 0.75723100 0.00000000 0.50000000 1 Ga Ga6 1 0.66666700 0.33333300 0.50000000 1 Ga Ga7 1 0.33333300 0.66666700 0.50000000 1 Ga Ga8 1 0.00000000 0.00000000 0.00000000 1 " 554603,mp-554603,False,0.0,-2.438004820797414,2003,"# generated using pymatgen data_K5NaCe2(SO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.49945924 _cell_length_b 9.49945924 _cell_length_c 7.85972103 _cell_angle_alpha 79.84608774 _cell_angle_beta 79.84608774 _cell_angle_gamma 121.07491970 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5NaCe2(SO4)6 _chemical_formula_sum 'K5 Na1 Ce2 S6 O24' _cell_volume 567.11389267 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.93134700 0.62103100 0.12009400 1 K K1 1 0.06865300 0.37896900 0.87990600 1 K K2 1 0.37896900 0.06865300 0.87990600 1 K K3 1 0.50000000 0.50000000 0.50000000 1 K K4 1 0.62103100 0.93134700 0.12009400 1 Na Na5 1 0.50000000 0.50000000 0.00000000 1 Ce Ce6 1 0.14337700 0.85662300 0.50000000 1 Ce Ce7 1 0.85662300 0.14337700 0.50000000 1 S S8 1 0.09535300 0.09535300 0.19659100 1 S S9 1 0.79213000 0.46117600 0.68222000 1 S S10 1 0.90464700 0.90464700 0.80340900 1 S S11 1 0.53882400 0.20787000 0.31778000 1 S S12 1 0.20787000 0.53882400 0.31778000 1 S S13 1 0.46117600 0.79213000 0.68222000 1 O O14 1 0.58285700 0.38064600 0.22221200 1 O O15 1 0.07476300 0.92553400 0.21089100 1 O O16 1 0.22131200 0.70410200 0.31190500 1 O O17 1 0.41714300 0.61935400 0.77778800 1 O O18 1 0.43815000 0.07553600 0.23047800 1 O O19 1 0.77868800 0.29589800 0.68809500 1 O O20 1 0.14303300 0.42469900 0.50985800 1 O O21 1 0.77197700 0.77197700 0.97520600 1 O O22 1 0.92446400 0.56185000 0.76952200 1 O O23 1 0.70410200 0.22131200 0.31190500 1 O O24 1 0.29589800 0.77868800 0.68809500 1 O O25 1 0.85778200 0.85778200 0.63906000 1 O O26 1 0.07553600 0.43815000 0.23047800 1 O O27 1 0.14221800 0.14221800 0.36094000 1 O O28 1 0.92553400 0.07476300 0.21089100 1 O O29 1 0.57530100 0.85696700 0.49014200 1 O O30 1 0.61935400 0.41714300 0.77778800 1 O O31 1 0.22802300 0.22802300 0.02479400 1 O O32 1 0.42469900 0.14303300 0.50985800 1 O O33 1 0.38064600 0.58285700 0.22221200 1 O O34 1 0.85696700 0.57530100 0.49014200 1 O O35 1 0.56185000 0.92446400 0.76952200 1 O O36 1 0.07446600 0.92523700 0.78910900 1 O O37 1 0.92523700 0.07446600 0.78910900 1 " 11594,mp-11594,False,0.0,-0.6211231738888886,2003,"# generated using pymatgen data_PrB2Ir3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53790353 _cell_length_b 5.53790353 _cell_length_c 3.17678900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999433 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrB2Ir3 _chemical_formula_sum 'Pr1 B2 Ir3' _cell_volume 84.37422529 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.00000000 1 B B1 1 0.66666700 0.33333300 0.00000000 1 B B2 1 0.33333300 0.66666700 0.00000000 1 Ir Ir3 1 0.50000000 0.50000000 0.50000000 1 Ir Ir4 1 0.50000000 0.00000000 0.50000000 1 Ir Ir5 1 0.00000000 0.50000000 0.50000000 1 " 11596,mp-11596,False,0.0,-0.8496743868333325,2003,"# generated using pymatgen data_PrBPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.06421100 _cell_length_b 4.06421100 _cell_length_c 5.11063200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrBPt3 _chemical_formula_sum 'Pr1 B1 Pt3' _cell_volume 84.41645373 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.00000000 0.00000000 0.98545200 1 B B1 1 0.50000000 0.50000000 0.68564000 1 Pt Pt2 1 0.00000000 0.50000000 0.50143400 1 Pt Pt3 1 0.50000000 0.50000000 0.09863900 1 Pt Pt4 1 0.50000000 0.00000000 0.50143400 1 " 24174,mp-24174,False,0.0016977750000037872,-1.9445480889506173,2003,"# generated using pymatgen data_V2CoP2(H4O7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.34976258 _cell_length_b 6.34978922 _cell_length_c 8.09282312 _cell_angle_alpha 66.90019056 _cell_angle_beta 113.09967929 _cell_angle_gamma 89.99964115 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2CoP2(H4O7)2 _chemical_formula_sum 'V2 Co1 P2 H8 O14' _cell_volume 271.46649193 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.27780500 0.72219900 0.55560000 1 V V1 1 0.72235200 0.27763000 0.44475900 1 Co Co2 1 0.00005700 0.99994300 0.00011300 1 P P3 1 0.24999800 0.24998400 0.50001500 1 P P4 1 0.75001600 0.75000300 0.50000900 1 H H5 1 0.11282000 0.41956000 0.87964400 1 H H6 1 0.58043800 0.23317200 0.87964200 1 H H7 1 0.29920200 0.88717200 0.87965300 1 H H8 1 0.76682800 0.70080100 0.87964800 1 H H9 1 0.88710100 0.58061000 0.12019100 1 H H10 1 0.23309100 0.29918900 0.12018800 1 H H11 1 0.41939300 0.76691100 0.12019500 1 H H12 1 0.70080800 0.11290500 0.12018400 1 O O13 1 0.84411400 0.15588800 0.68825400 1 O O14 1 0.15608100 0.84391800 0.31212800 1 O O15 1 0.18224700 0.27032500 0.99998300 1 O O16 1 0.72967300 0.18226700 0.99998100 1 O O17 1 0.27031700 0.81774500 0.99999300 1 O O18 1 0.81774100 0.72968600 0.99999000 1 O O19 1 0.29753800 0.98579700 0.63744400 1 O O20 1 0.33986600 0.37673700 0.63744100 1 O O21 1 0.62326000 0.70246500 0.63743300 1 O O22 1 0.37676500 0.29755900 0.36252600 1 O O23 1 0.70243600 0.01427600 0.36251100 1 O O24 1 0.98572300 0.33989100 0.36251000 1 O O25 1 0.01420400 0.66013100 0.63744400 1 O O26 1 0.66011600 0.62323800 0.36251800 1 " 11597,mp-11597,False,0.0,-0.8672517138333333,2003,"# generated using pymatgen data_NdBPt3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.05018900 _cell_length_b 4.05018900 _cell_length_c 5.10014100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NdBPt3 _chemical_formula_sum 'Nd1 B1 Pt3' _cell_volume 83.66287074 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.00000000 0.00000000 0.98414500 1 B B1 1 0.50000000 0.50000000 0.68539800 1 Pt Pt2 1 0.00000000 0.50000000 0.50040800 1 Pt Pt3 1 0.50000000 0.50000000 0.09754100 1 Pt Pt4 1 0.50000000 0.00000000 0.50040800 1 " 11152,mp-11152,False,0.0,-0.5502259500000003,2003,"# generated using pymatgen data_SiSbPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.40187900 _cell_length_b 6.41812400 _cell_length_c 11.61303800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiSbPt _chemical_formula_sum 'Si8 Sb8 Pt8' _cell_volume 477.15712380 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.85399300 0.26571000 0.42599400 1 Si Si1 1 0.35399300 0.23429000 0.57400500 1 Si Si2 1 0.14600700 0.76571000 0.07400600 1 Si Si3 1 0.64600700 0.73429000 0.92599500 1 Si Si4 1 0.14600700 0.73429000 0.57400500 1 Si Si5 1 0.64600700 0.76571000 0.42599400 1 Si Si6 1 0.85399300 0.23429000 0.92599500 1 Si Si7 1 0.35399300 0.26571000 0.07400600 1 Sb Sb8 1 0.11673000 0.00625400 0.32729600 1 Sb Sb9 1 0.61673000 0.49374600 0.67270400 1 Sb Sb10 1 0.88327000 0.50625400 0.17270400 1 Sb Sb11 1 0.38327000 0.99374600 0.82729600 1 Sb Sb12 1 0.88327000 0.99374600 0.67270400 1 Sb Sb13 1 0.38327000 0.50625400 0.32729600 1 Sb Sb14 1 0.11673000 0.49374600 0.82729600 1 Sb Sb15 1 0.61673000 0.00625400 0.17270400 1 Pt Pt16 1 0.51169000 0.11848200 0.39350200 1 Pt Pt17 1 0.01169000 0.38151800 0.60649800 1 Pt Pt18 1 0.48831000 0.61848200 0.10649800 1 Pt Pt19 1 0.98831000 0.88151800 0.89350200 1 Pt Pt20 1 0.48831000 0.88151800 0.60649800 1 Pt Pt21 1 0.98831000 0.61848200 0.39350200 1 Pt Pt22 1 0.51169000 0.38151800 0.89350200 1 Pt Pt23 1 0.01169000 0.11848200 0.10649800 1 " 561005,mp-561005,False,0.0,-2.4027245500000007,2003,"# generated using pymatgen data_SrBi6(PO5)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.05087400 _cell_length_b 7.74309048 _cell_length_c 9.28327834 _cell_angle_alpha 107.14191305 _cell_angle_beta 93.07995112 _cell_angle_gamma 112.22459847 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrBi6(PO5)4 _chemical_formula_sum 'Sr1 Bi6 P4 O20' _cell_volume 440.44234086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.00000000 1 Bi Bi1 1 0.19433700 0.19577900 0.67502900 1 Bi Bi2 1 0.56342400 0.70733500 0.91284500 1 Bi Bi3 1 0.33159400 0.62658900 0.51090800 1 Bi Bi4 1 0.80566300 0.80422100 0.32497100 1 Bi Bi5 1 0.43657600 0.29266500 0.08715500 1 Bi Bi6 1 0.66840600 0.37341100 0.48909200 1 P P7 1 0.04750500 0.76883800 0.75665800 1 P P8 1 0.65368900 0.10316800 0.74299600 1 P P9 1 0.95249500 0.23116200 0.24334200 1 P P10 1 0.34631100 0.89683200 0.25700400 1 O O11 1 0.35338200 0.82306900 0.08400200 1 O O12 1 0.44687700 0.47288500 0.63755100 1 O O13 1 0.87142300 0.23680500 0.72102000 1 O O14 1 0.21338000 0.68043000 0.75902000 1 O O15 1 0.62322000 0.88244000 0.68838800 1 O O16 1 0.87873500 0.67388700 0.84412500 1 O O17 1 0.85264000 0.00080300 0.16888600 1 O O18 1 0.32019400 0.40688700 0.90365900 1 O O19 1 0.12126500 0.32611300 0.15587500 1 O O20 1 0.51662300 0.87474600 0.35533800 1 O O21 1 0.37678000 0.11756000 0.31161200 1 O O22 1 0.67980600 0.59311300 0.09634100 1 O O23 1 0.95260000 0.70943300 0.58375900 1 O O24 1 0.14736000 0.99919700 0.83111400 1 O O25 1 0.12857700 0.76319500 0.27898000 1 O O26 1 0.55312300 0.52711500 0.36244900 1 O O27 1 0.64661800 0.17693100 0.91599800 1 O O28 1 0.78662000 0.31957000 0.24098000 1 O O29 1 0.48337700 0.12525400 0.64466200 1 O O30 1 0.04740000 0.29056700 0.41624100 1 " 558648,mp-558648,False,0.08018090111113896,-1.722647658958333,2003,"# generated using pymatgen data_CSCl(OF)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 23.67984400 _cell_length_b 5.28213700 _cell_length_c 5.39716356 _cell_angle_alpha 66.99643415 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CSCl(OF)3 _chemical_formula_sum 'C4 S4 Cl4 O12 F12' _cell_volume 621.39633369 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.57092100 0.71147700 0.17901000 1 C C1 1 0.92907900 0.71147700 0.67901000 1 C C2 1 0.07092100 0.28852300 0.32099000 1 C C3 1 0.42907900 0.28852300 0.82099000 1 S S4 1 0.83766200 0.53049800 0.50850400 1 S S5 1 0.66233800 0.53049800 0.00850400 1 S S6 1 0.16233800 0.46950200 0.49149600 1 S S7 1 0.33766200 0.46950200 0.99149600 1 Cl Cl8 1 0.31114000 0.11690200 0.28341100 1 Cl Cl9 1 0.81114000 0.88309800 0.21658900 1 Cl Cl10 1 0.18886000 0.11690200 0.78341100 1 Cl Cl11 1 0.68886000 0.88309800 0.71658900 1 O O12 1 0.87669100 0.39905200 0.39580200 1 O O13 1 0.37107900 0.34830900 0.79319800 1 O O14 1 0.62330900 0.39905200 0.89580200 1 O O15 1 0.29000500 0.60550000 0.83472600 1 O O16 1 0.87107900 0.65169100 0.70680200 1 O O17 1 0.79000500 0.39450000 0.66527400 1 O O18 1 0.62892100 0.65169100 0.20680200 1 O O19 1 0.37669100 0.60094800 0.10419800 1 O O20 1 0.12330900 0.60094800 0.60419800 1 O O21 1 0.12892100 0.34830900 0.29319800 1 O O22 1 0.70999500 0.39450000 0.16527400 1 O O23 1 0.20999500 0.60550000 0.33472600 1 F F24 1 0.43979600 0.14987700 0.66425600 1 F F25 1 0.05644200 0.13279200 0.57722800 1 F F26 1 0.56020400 0.85012300 0.33574400 1 F F27 1 0.44355800 0.13279200 0.07722800 1 F F28 1 0.03988700 0.52070800 0.23536900 1 F F29 1 0.93979600 0.85012300 0.83574400 1 F F30 1 0.94355800 0.86720800 0.42277200 1 F F31 1 0.96011300 0.47929200 0.76463100 1 F F32 1 0.53988700 0.47929200 0.26463100 1 F F33 1 0.46011300 0.52070800 0.73536900 1 F F34 1 0.06020400 0.14987700 0.16425600 1 F F35 1 0.55644200 0.86720800 0.92277200 1 " 17808,mp-17808,False,0.04735233616668033,-2.327878003666667,2003,"# generated using pymatgen data_Nb2Zn4O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.26038608 _cell_length_b 5.26038608 _cell_length_c 14.38239300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000098 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nb2Zn4O9 _chemical_formula_sum 'Nb4 Zn8 O18' _cell_volume 344.66486872 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.36092900 1 Nb Nb1 1 0.00000000 0.00000000 0.13907100 1 Nb Nb2 1 0.00000000 0.00000000 0.63907100 1 Nb Nb3 1 0.00000000 0.00000000 0.86092900 1 Zn Zn4 1 0.33333300 0.66666700 0.01423500 1 Zn Zn5 1 0.66666700 0.33333300 0.48576500 1 Zn Zn6 1 0.66666700 0.33333300 0.98576500 1 Zn Zn7 1 0.33333300 0.66666700 0.51423500 1 Zn Zn8 1 0.33333300 0.66666700 0.79459500 1 Zn Zn9 1 0.66666700 0.33333300 0.70540500 1 Zn Zn10 1 0.66666700 0.33333300 0.20540500 1 Zn Zn11 1 0.33333300 0.66666700 0.29459500 1 O O12 1 0.28588200 0.28588200 0.75000000 1 O O13 1 0.00000000 0.71411800 0.75000000 1 O O14 1 0.71411800 0.00000000 0.75000000 1 O O15 1 0.71411800 0.71411800 0.25000000 1 O O16 1 0.00000000 0.28588200 0.25000000 1 O O17 1 0.28588200 0.00000000 0.25000000 1 O O18 1 0.68008600 0.66039900 0.58351700 1 O O19 1 0.33960100 0.01968700 0.58351700 1 O O20 1 0.98031300 0.31991400 0.58351700 1 O O21 1 0.01968700 0.33960100 0.91648300 1 O O22 1 0.31991400 0.98031300 0.91648300 1 O O23 1 0.66039900 0.68008600 0.91648300 1 O O24 1 0.33960100 0.31991400 0.08351700 1 O O25 1 0.68008600 0.01968700 0.08351700 1 O O26 1 0.98031300 0.66039900 0.08351700 1 O O27 1 0.01968700 0.68008600 0.41648300 1 O O28 1 0.66039900 0.98031300 0.41648300 1 O O29 1 0.31991400 0.33960100 0.41648300 1 " 542434,mp-542434,False,0.010951132591601187,-2.2883937957692306,2003,"# generated using pymatgen data_Sr2YCoCu2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.20372934 _cell_length_b 12.20372934 _cell_length_c 12.20372934 _cell_angle_alpha 154.30781056 _cell_angle_beta 154.00753389 _cell_angle_gamma 36.87106171 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2YCoCu2O7 _chemical_formula_sum 'Sr4 Y2 Co2 Cu4 O14' _cell_volume 344.84634110 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.64056500 0.63912700 0.97479800 1 Sr Sr1 1 0.35943500 0.33423300 0.99856100 1 Sr Sr2 1 0.16432800 0.13912700 0.99856100 1 Sr Sr3 1 0.83567200 0.83423300 0.97479800 1 Y Y4 1 0.00000000 0.98666100 0.98666100 1 Y Y5 1 0.50000000 0.48666100 0.98666100 1 Co Co6 1 0.18554600 0.76980800 0.45535400 1 Co Co7 1 0.81445400 0.26980800 0.58426100 1 Cu Cu8 1 0.57310900 0.05672800 0.48577200 1 Cu Cu9 1 0.42689100 0.91266300 0.48361900 1 Cu Cu10 1 0.07095600 0.55672800 0.48361900 1 Cu Cu11 1 0.92904400 0.41266300 0.48577200 1 O O12 1 0.86237000 0.62900300 0.99137200 1 O O13 1 0.13763000 0.12900300 0.76663300 1 O O14 1 0.31741700 0.30194800 0.49530100 1 O O15 1 0.68258300 0.17788400 0.98453100 1 O O16 1 0.30664700 0.80194800 0.98453100 1 O O17 1 0.69335300 0.67788400 0.49530100 1 O O18 1 0.81011700 0.79675800 0.47769100 1 O O19 1 0.18988300 0.66757400 0.98664100 1 O O20 1 0.81906700 0.29675800 0.98664100 1 O O21 1 0.18093300 0.16757400 0.47769100 1 O O22 1 0.21135600 0.64109500 0.50022400 1 O O23 1 0.78864400 0.28886800 0.42974000 1 O O24 1 0.64087200 0.14109500 0.42974000 1 O O25 1 0.35912800 0.78886800 0.50022400 1 " 542469,mp-542469,False,0.011054239090899642,-3.6186695409090905,2003,"# generated using pymatgen data_Gd2Si2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.72439300 _cell_length_b 6.77456880 _cell_length_c 12.27907913 _cell_angle_alpha 94.38158001 _cell_angle_beta 90.86874071 _cell_angle_gamma 91.50687375 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Si2O7 _chemical_formula_sum 'Gd8 Si8 O28' _cell_volume 557.46131177 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.05406700 0.32954400 0.11609000 1 Gd Gd1 1 0.94593300 0.67045600 0.88391000 1 Gd Gd2 1 0.11666800 0.09067300 0.35803200 1 Gd Gd3 1 0.88333200 0.90932700 0.64196800 1 Gd Gd4 1 0.63269200 0.77414900 0.36869400 1 Gd Gd5 1 0.36730800 0.22585100 0.63130600 1 Gd Gd6 1 0.33318800 0.82767100 0.10601100 1 Gd Gd7 1 0.66681200 0.17232900 0.89398900 1 Si Si8 1 0.84700500 0.85098900 0.11645600 1 Si Si9 1 0.15299500 0.14901100 0.88354400 1 Si Si10 1 0.51315300 0.33292600 0.17586300 1 Si Si11 1 0.48684700 0.66707400 0.82413700 1 Si Si12 1 0.62329200 0.27073700 0.40472400 1 Si Si13 1 0.37670800 0.72926300 0.59527600 1 Si Si14 1 0.85326200 0.37232000 0.61688400 1 Si Si15 1 0.14673800 0.62768000 0.38311600 1 O O16 1 0.35984500 0.49011900 0.12843800 1 O O17 1 0.64015500 0.50988100 0.87156200 1 O O18 1 0.37915100 0.13992800 0.20830500 1 O O19 1 0.62084900 0.86007200 0.79169500 1 O O20 1 0.69948700 0.29344400 0.09506500 1 O O21 1 0.30051300 0.70655600 0.90493500 1 O O22 1 0.60027900 0.42322400 0.30469800 1 O O23 1 0.39972100 0.57677600 0.69530200 1 O O24 1 0.41527600 0.17297800 0.44491100 1 O O25 1 0.58472400 0.82702200 0.55508900 1 O O26 1 0.77192100 0.09200900 0.37674400 1 O O27 1 0.22807900 0.90799100 0.62325600 1 O O28 1 0.71112400 0.42199800 0.50867400 1 O O29 1 0.28887600 0.57800200 0.49132600 1 O O30 1 0.71210000 0.21961600 0.68450300 1 O O31 1 0.28790000 0.78038400 0.31549700 1 O O32 1 0.03496400 0.22972500 0.57291600 1 O O33 1 0.96503600 0.77027500 0.42708400 1 O O34 1 0.92246300 0.57878400 0.68473800 1 O O35 1 0.07753700 0.42121600 0.31526200 1 O O36 1 0.76125800 0.91123000 0.99890500 1 O O37 1 0.23874200 0.08877000 0.00109500 1 O O38 1 0.65855900 0.78759800 0.18840900 1 O O39 1 0.34144100 0.21240200 0.81159100 1 O O40 1 0.00232700 0.66947300 0.08091600 1 O O41 1 0.99767300 0.33052700 0.91908400 1 O O42 1 0.99877500 0.01373500 0.18334500 1 O O43 1 0.00122500 0.98626500 0.81665500 1 " 11601,mp-11601,False,0.000713799375000157,-3.189474909137931,2003,"# generated using pymatgen data_NaErO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.90478656 _cell_length_b 5.90478656 _cell_length_c 5.90478626 _cell_angle_alpha 33.34973829 _cell_angle_beta 33.34973829 _cell_angle_gamma 33.34974487 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaErO2 _chemical_formula_sum 'Na1 Er1 O2' _cell_volume 55.40326199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 Er Er1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.73643300 0.73643300 0.73643300 1 O O3 1 0.26356700 0.26356700 0.26356700 1 " 1189942,mp-1189942,False,0.017277977916666742,-1.6629188354010425,2003,"# generated using pymatgen data_Li2H2SeO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10690800 _cell_length_b 5.69579528 _cell_length_c 8.57459286 _cell_angle_alpha 106.77955194 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2H2SeO5 _chemical_formula_sum 'Li4 H4 Se2 O10' _cell_volume 238.79739390 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00634000 0.68808100 0.00844600 1 Li Li1 1 0.50634000 0.31191900 0.99155400 1 Li Li2 1 0.99556700 0.44956700 0.60637200 1 Li Li3 1 0.49556700 0.55043300 0.39362800 1 H H4 1 0.88534800 0.05338700 0.67540100 1 H H5 1 0.38534800 0.94661300 0.32459900 1 H H6 1 0.92144800 0.00542900 0.48913000 1 H H7 1 0.42144800 0.99457100 0.51087000 1 Se Se8 1 0.50619800 0.71623600 0.79170000 1 Se Se9 1 0.00619800 0.28376400 0.20830000 1 O O10 1 0.58514100 0.00887300 0.81569700 1 O O11 1 0.08514100 0.99112700 0.18430300 1 O O12 1 0.62288800 0.54923200 0.61156000 1 O O13 1 0.12288800 0.45076800 0.38844000 1 O O14 1 0.63851200 0.61408100 0.93844400 1 O O15 1 0.13851200 0.38591900 0.06155600 1 O O16 1 0.18137600 0.67506700 0.79506500 1 O O17 1 0.68137600 0.32493300 0.20493500 1 O O18 1 0.99694200 0.09747400 0.59399800 1 O O19 1 0.49694200 0.90252600 0.40600200 1 " 1201159,mp-1201159,False,0.0,-1.5403976718801042,2003,"# generated using pymatgen data_Na2MnH4(SeO5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79068920 _cell_length_b 6.02711618 _cell_length_c 13.70450500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 105.82983314 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2MnH4(SeO5)2 _chemical_formula_sum 'Na4 Mn2 H8 Se4 O20' _cell_volume 460.16395256 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.73783100 0.57343300 0.37694600 1 Na Na1 1 0.76216900 0.42656700 0.87694600 1 Na Na2 1 0.26216900 0.42656700 0.62305400 1 Na Na3 1 0.23783100 0.57343300 0.12305400 1 Mn Mn4 1 0.50000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.00000000 0.00000000 1 H H6 1 0.49603100 0.90576200 0.30126600 1 H H7 1 0.00396900 0.09423800 0.80126600 1 H H8 1 0.50396900 0.09423800 0.69873400 1 H H9 1 0.99603100 0.90576200 0.19873400 1 H H10 1 0.31010000 0.69499800 0.35088800 1 H H11 1 0.18990000 0.30500200 0.85088800 1 H H12 1 0.68990000 0.30500200 0.64911200 1 H H13 1 0.81010000 0.69499800 0.14911200 1 Se Se14 1 0.06656400 0.22420500 0.38153000 1 Se Se15 1 0.43343600 0.77579500 0.88153000 1 Se Se16 1 0.93343600 0.77579500 0.61847000 1 Se Se17 1 0.56656400 0.22420500 0.11847000 1 O O18 1 0.00433800 0.97291400 0.32321700 1 O O19 1 0.49566200 0.02708600 0.82321700 1 O O20 1 0.99566200 0.02708600 0.67678300 1 O O21 1 0.50433800 0.97291400 0.17678300 1 O O22 1 0.32291700 0.26718400 0.44689500 1 O O23 1 0.17708300 0.73281600 0.94689500 1 O O24 1 0.67708300 0.73281600 0.55310500 1 O O25 1 0.82291700 0.26718400 0.05310500 1 O O26 1 0.84207400 0.23432200 0.45889200 1 O O27 1 0.65792600 0.76567800 0.95889200 1 O O28 1 0.15792600 0.76567800 0.54110800 1 O O29 1 0.34207400 0.23432200 0.04110800 1 O O30 1 0.09130600 0.44907000 0.30659100 1 O O31 1 0.40869400 0.55093000 0.80659100 1 O O32 1 0.90869400 0.55093000 0.69340900 1 O O33 1 0.59130600 0.44907000 0.19340900 1 O O34 1 0.46633400 0.81272600 0.36217900 1 O O35 1 0.03366600 0.18727400 0.86217900 1 O O36 1 0.53366600 0.18727400 0.63782100 1 O O37 1 0.96633400 0.81272600 0.13782100 1 " 11583,mp-11583,False,0.0,-1.889581994625,2003,"# generated using pymatgen data_Zr2SN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.64701333 _cell_length_b 3.64701333 _cell_length_c 12.92159700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998787 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2SN2 _chemical_formula_sum 'Zr4 S2 N4' _cell_volume 148.84065707 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.33333300 0.66666700 0.60251000 1 Zr Zr1 1 0.66666700 0.33333300 0.10251000 1 Zr Zr2 1 0.66666700 0.33333300 0.39749000 1 Zr Zr3 1 0.33333300 0.66666700 0.89749000 1 S S4 1 0.00000000 0.00000000 0.25000000 1 S S5 1 0.00000000 0.00000000 0.75000000 1 N N6 1 0.66666700 0.33333300 0.56825000 1 N N7 1 0.33333300 0.66666700 0.06825000 1 N N8 1 0.33333300 0.66666700 0.43175000 1 N N9 1 0.66666700 0.33333300 0.93175000 1 " 1095642,mp-1095642,False,0.0,-0.5720645950000005,2003,"# generated using pymatgen data_Eu2Ge _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.02673700 _cell_length_b 7.66809700 _cell_length_c 9.31588700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Ge _chemical_formula_sum 'Eu8 Ge4' _cell_volume 359.08558673 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.25000000 0.01934100 0.31582100 1 Eu Eu1 1 0.25000000 0.51934100 0.18417900 1 Eu Eu2 1 0.75000000 0.98065900 0.68417900 1 Eu Eu3 1 0.75000000 0.48065900 0.81582100 1 Eu Eu4 1 0.25000000 0.15622500 0.92015600 1 Eu Eu5 1 0.25000000 0.65622500 0.57984400 1 Eu Eu6 1 0.75000000 0.84377500 0.07984400 1 Eu Eu7 1 0.75000000 0.34377500 0.42015600 1 Ge Ge8 1 0.25000000 0.24709000 0.59880500 1 Ge Ge9 1 0.25000000 0.74709000 0.90119500 1 Ge Ge10 1 0.75000000 0.75291000 0.40119500 1 Ge Ge11 1 0.75000000 0.25291000 0.09880500 1 " 569380,mp-569380,False,0.0,-1.7945257774999994,2004,"# generated using pymatgen data_BaCeI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.26117433 _cell_length_b 9.26117433 _cell_length_c 7.51540575 _cell_angle_alpha 72.23717821 _cell_angle_beta 72.23717821 _cell_angle_gamma 111.03244036 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaCeI4 _chemical_formula_sum 'Ba2 Ce2 I8' _cell_volume 506.83184617 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.63479200 0.36520800 0.75000000 1 Ba Ba1 1 0.36520800 0.63479200 0.25000000 1 Ce Ce2 1 0.99999600 0.00000400 0.75000000 1 Ce Ce3 1 0.00000400 0.99999600 0.25000000 1 I I4 1 0.23107400 0.35682800 0.78221400 1 I I5 1 0.76892600 0.64317200 0.21778600 1 I I6 1 0.35682800 0.23107400 0.28221400 1 I I7 1 0.28824900 0.94239800 0.91563900 1 I I8 1 0.94239800 0.28824900 0.41563900 1 I I9 1 0.05760200 0.71175100 0.58436100 1 I I10 1 0.71175100 0.05760200 0.08436100 1 I I11 1 0.64317200 0.76892600 0.71778600 1 " 7240,mp-7240,False,0.09535399375000164,-1.4174841178879305,2004,"# generated using pymatgen data_NaRuO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.62753331 _cell_length_b 5.62753331 _cell_length_c 5.62753327 _cell_angle_alpha 32.15618299 _cell_angle_beta 32.15618299 _cell_angle_gamma 32.15618512 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaRuO2 _chemical_formula_sum 'Na1 Ru1 O2' _cell_volume 44.86552294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Ru Ru1 1 0.50000000 0.50000000 0.50000000 1 O O2 1 0.76458400 0.76458400 0.76458400 1 O O3 1 0.23541600 0.23541600 0.23541600 1 " 672306,mp-672306,False,0.0,-0.4782112449999995,2004,"# generated using pymatgen data_Ba6In5N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.68126387 _cell_length_b 15.68126387 _cell_length_c 15.68126355 _cell_angle_alpha 30.77187744 _cell_angle_beta 30.77187744 _cell_angle_gamma 30.77187611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6In5N _chemical_formula_sum 'Ba12 In10 N2' _cell_volume 895.09674749 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.63437000 0.21861400 0.75184500 1 Ba Ba1 1 0.28138600 0.86563000 0.74815500 1 Ba Ba2 1 0.86563000 0.74815500 0.28138600 1 Ba Ba3 1 0.71861400 0.13437000 0.25184500 1 Ba Ba4 1 0.13437000 0.25184500 0.71861400 1 Ba Ba5 1 0.25184500 0.71861400 0.13437000 1 Ba Ba6 1 0.78138600 0.24815500 0.36563000 1 Ba Ba7 1 0.75184500 0.63437000 0.21861400 1 Ba Ba8 1 0.36563000 0.78138600 0.24815500 1 Ba Ba9 1 0.21861400 0.75184500 0.63437000 1 Ba Ba10 1 0.24815500 0.36563000 0.78138600 1 Ba Ba11 1 0.74815500 0.28138600 0.86563000 1 In In12 1 0.53368100 0.96631900 0.75000000 1 In In13 1 0.19327200 0.19327200 0.19327200 1 In In14 1 0.80672800 0.80672800 0.80672800 1 In In15 1 0.75000000 0.53368100 0.96631900 1 In In16 1 0.96631900 0.75000000 0.53368100 1 In In17 1 0.69327200 0.69327200 0.69327200 1 In In18 1 0.46631900 0.03368100 0.25000000 1 In In19 1 0.03368100 0.25000000 0.46631900 1 In In20 1 0.25000000 0.46631900 0.03368100 1 In In21 1 0.30672800 0.30672800 0.30672800 1 N N22 1 0.00000000 0.00000000 0.00000000 1 N N23 1 0.50000000 0.50000000 0.50000000 1 " 560308,mp-560308,False,0.0,-3.260472880000001,2004,"# generated using pymatgen data_BaZr4(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.53511478 _cell_length_b 9.53511478 _cell_length_c 9.53511512 _cell_angle_alpha 55.32269973 _cell_angle_beta 55.32269973 _cell_angle_gamma 55.32269577 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaZr4(PO4)6 _chemical_formula_sum 'Ba1 Zr4 P6 O24' _cell_volume 546.38163896 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.00000000 1 Zr Zr1 1 0.35448100 0.35448100 0.35448100 1 Zr Zr2 1 0.64551900 0.64551900 0.64551900 1 Zr Zr3 1 0.15101100 0.15101100 0.15101100 1 Zr Zr4 1 0.84898900 0.84898900 0.84898900 1 P P5 1 0.75311700 0.03206000 0.45981300 1 P P6 1 0.24688300 0.96794000 0.54018700 1 P P7 1 0.03206000 0.45981300 0.75311700 1 P P8 1 0.96794000 0.54018700 0.24688300 1 P P9 1 0.45981300 0.75311700 0.03206000 1 P P10 1 0.54018700 0.24688300 0.96794000 1 O O11 1 0.51957400 0.24295800 0.14289700 1 O O12 1 0.85710300 0.48042600 0.75704200 1 O O13 1 0.37969500 0.21788000 0.99900600 1 O O14 1 0.62030500 0.78212000 0.00099400 1 O O15 1 0.08426500 0.27989500 0.91251700 1 O O16 1 0.24295800 0.14289700 0.51957400 1 O O17 1 0.78212000 0.00099400 0.62030500 1 O O18 1 0.27989500 0.91251700 0.08426500 1 O O19 1 0.55225200 0.43015200 0.81093900 1 O O20 1 0.91573500 0.72010500 0.08748300 1 O O21 1 0.91251700 0.08426500 0.27989500 1 O O22 1 0.72010500 0.08748300 0.91573500 1 O O23 1 0.44774800 0.56984800 0.18906100 1 O O24 1 0.81093900 0.55225200 0.43015200 1 O O25 1 0.08748300 0.91573500 0.72010500 1 O O26 1 0.00099400 0.62030500 0.78212000 1 O O27 1 0.99900600 0.37969500 0.21788000 1 O O28 1 0.56984800 0.18906100 0.44774800 1 O O29 1 0.14289700 0.51957400 0.24295800 1 O O30 1 0.75704200 0.85710300 0.48042600 1 O O31 1 0.21788000 0.99900600 0.37969500 1 O O32 1 0.48042600 0.75704200 0.85710300 1 O O33 1 0.43015200 0.81093900 0.55225200 1 O O34 1 0.18906100 0.44774800 0.56984800 1 " 556016,mp-556016,False,0.706718992380952,0.46363568678571454,2004,"# generated using pymatgen data_FeCuC5N6O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.48948519 _cell_length_b 7.48948519 _cell_length_c 7.48948519 _cell_angle_alpha 123.11382233 _cell_angle_beta 123.11382233 _cell_angle_gamma 84.68633402 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeCuC5N6O _chemical_formula_sum 'Fe1 Cu1 C5 N6 O1' _cell_volume 281.75265156 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.99745400 0.99745400 0.00000000 1 Cu Cu1 1 0.47576100 0.47576100 0.00000000 1 C C2 1 0.17288600 0.17288600 0.00000000 1 C C3 1 0.81563600 0.19866100 0.00000000 1 C C4 1 0.81563600 0.81563600 0.61697500 1 C C5 1 0.19866100 0.19866100 0.38302500 1 C C6 1 0.19866100 0.81563600 0.00000000 1 N N7 1 0.30930600 0.69545100 0.00000000 1 N N8 1 0.27844600 0.27844600 0.00000000 1 N N9 1 0.69545100 0.69545100 0.38614400 1 N N10 1 0.30930600 0.30930600 0.61385600 1 N N11 1 0.84742600 0.84742600 0.00000000 1 N N12 1 0.69545100 0.30930600 0.00000000 1 O O13 1 0.74372000 0.74372000 0.00000000 1 " 510568,mp-510568,False,0.029919611428571358,-2.259102205714286,2004,"# generated using pymatgen data_V2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.61438000 _cell_length_b 6.37498800 _cell_length_c 7.30307460 _cell_angle_alpha 89.79753250 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2O5 _chemical_formula_sum 'V4 O10' _cell_volume 168.27368572 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.75000000 0.80809300 0.90247300 1 V V1 1 0.25000000 0.19190700 0.09752700 1 V V2 1 0.75000000 0.26178700 0.72229800 1 V V3 1 0.25000000 0.73821300 0.27770200 1 O O4 1 0.75000000 0.73871100 0.19333600 1 O O5 1 0.25000000 0.26128900 0.80666400 1 O O6 1 0.75000000 0.32051800 0.50941200 1 O O7 1 0.25000000 0.67948200 0.49058800 1 O O8 1 0.25000000 0.43787500 0.17681800 1 O O9 1 0.75000000 0.56212500 0.82318200 1 O O10 1 0.75000000 0.14451300 0.03091700 1 O O11 1 0.25000000 0.85548700 0.96908300 1 O O12 1 0.25000000 0.03522500 0.29579000 1 O O13 1 0.75000000 0.96477500 0.70421000 1 " 561237,mp-561237,False,0.0,-3.011904808333334,2004,"# generated using pymatgen data_LiCaBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.12726600 _cell_length_b 6.23753400 _cell_length_c 13.34483700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCaBO3 _chemical_formula_sum 'Li8 Ca8 B8 O24' _cell_volume 510.02672568 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.51559400 0.20908900 0.75198500 1 Li Li1 1 0.48440600 0.29091100 0.25198500 1 Li Li2 1 0.98440600 0.70908900 0.24801500 1 Li Li3 1 0.01559400 0.79091100 0.74801500 1 Li Li4 1 0.01559400 0.29091100 0.75198500 1 Li Li5 1 0.48440600 0.79091100 0.24801500 1 Li Li6 1 0.51559400 0.70908900 0.74801500 1 Li Li7 1 0.98440600 0.20908900 0.25198500 1 Ca Ca8 1 0.24890200 0.50962700 0.07026800 1 Ca Ca9 1 0.75109800 0.99037300 0.57026800 1 Ca Ca10 1 0.25109800 0.00962700 0.92973200 1 Ca Ca11 1 0.74890200 0.99037300 0.07026800 1 Ca Ca12 1 0.25109800 0.50962700 0.57026800 1 Ca Ca13 1 0.74890200 0.49037300 0.42973200 1 Ca Ca14 1 0.24890200 0.00962700 0.42973200 1 Ca Ca15 1 0.75109800 0.49037300 0.92973200 1 B B16 1 0.75007200 0.48250600 0.64782300 1 B B17 1 0.75007200 0.98250600 0.85217700 1 B B18 1 0.25007200 0.01749400 0.64782300 1 B B19 1 0.74992800 0.48250600 0.14782300 1 B B20 1 0.24992800 0.01749400 0.14782300 1 B B21 1 0.25007200 0.51749400 0.85217700 1 B B22 1 0.74992800 0.98250600 0.35217700 1 B B23 1 0.24992800 0.51749400 0.35217700 1 O O24 1 0.39828600 0.14425200 0.59516100 1 O O25 1 0.10171400 0.64425200 0.40483900 1 O O26 1 0.11806600 0.37383700 0.90477300 1 O O27 1 0.61806600 0.62616300 0.59522700 1 O O28 1 0.89828600 0.85574800 0.90483900 1 O O29 1 0.89828600 0.35574800 0.59516100 1 O O30 1 0.26627000 0.53479100 0.24914900 1 O O31 1 0.76627000 0.96520900 0.24914900 1 O O32 1 0.23373000 0.03479100 0.75085100 1 O O33 1 0.73373000 0.46520900 0.75085100 1 O O34 1 0.76627000 0.46520900 0.25085100 1 O O35 1 0.10171400 0.14425200 0.09516100 1 O O36 1 0.11806600 0.87383700 0.59522700 1 O O37 1 0.23373000 0.53479100 0.74914900 1 O O38 1 0.60171400 0.85574800 0.40483900 1 O O39 1 0.26627000 0.03479100 0.25085100 1 O O40 1 0.60171400 0.35574800 0.09516100 1 O O41 1 0.38193400 0.37383700 0.40477300 1 O O42 1 0.38193400 0.87383700 0.09522700 1 O O43 1 0.61806600 0.12616300 0.90477300 1 O O44 1 0.39828600 0.64425200 0.90483900 1 O O45 1 0.88193400 0.12616300 0.40477300 1 O O46 1 0.88193400 0.62616300 0.09522700 1 O O47 1 0.73373000 0.96520900 0.74914900 1 " 561369,mp-561369,False,0.0,-1.9452649837000002,2004,"# generated using pymatgen data_K3Bi2(AsO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.99835894 _cell_length_b 9.99835894 _cell_length_c 7.17743707 _cell_angle_alpha 72.68308221 _cell_angle_beta 72.68308221 _cell_angle_gamma 89.28425876 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Bi2(AsO4)3 _chemical_formula_sum 'K6 Bi4 As6 O24' _cell_volume 651.65320147 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.98614500 0.01385500 0.25000000 1 K K1 1 0.27588200 0.72411800 0.75000000 1 K K2 1 0.72411800 0.27588200 0.25000000 1 K K3 1 0.50000000 0.50000000 0.00000000 1 K K4 1 0.01385500 0.98614500 0.75000000 1 K K5 1 0.50000000 0.50000000 0.50000000 1 Bi Bi6 1 0.61597300 0.91207400 0.16567100 1 Bi Bi7 1 0.91207400 0.61597300 0.66567100 1 Bi Bi8 1 0.08792600 0.38402700 0.33432900 1 Bi Bi9 1 0.38402700 0.08792600 0.83432900 1 As As10 1 0.86134600 0.64979700 0.13926000 1 As As11 1 0.13865400 0.35020300 0.86074000 1 As As12 1 0.24619600 0.75380400 0.25000000 1 As As13 1 0.35020300 0.13865400 0.36074000 1 As As14 1 0.64979700 0.86134600 0.63926000 1 As As15 1 0.75380400 0.24619600 0.75000000 1 O O16 1 0.42463100 0.29054700 0.36052500 1 O O17 1 0.54822900 0.91634500 0.84428100 1 O O18 1 0.45177100 0.08365500 0.15571900 1 O O19 1 0.39228400 0.75764700 0.32741000 1 O O20 1 0.57536900 0.70945300 0.63947500 1 O O21 1 0.91634500 0.54822900 0.34428100 1 O O22 1 0.66303500 0.99186600 0.40901100 1 O O23 1 0.99186600 0.66303500 0.90901100 1 O O24 1 0.76492800 0.10128100 0.95198800 1 O O25 1 0.15696800 0.18388800 0.83754500 1 O O26 1 0.24235300 0.60771600 0.17259000 1 O O27 1 0.10128100 0.76492800 0.45198800 1 O O28 1 0.84303200 0.81611200 0.16245500 1 O O29 1 0.81611200 0.84303200 0.66245500 1 O O30 1 0.29054700 0.42463100 0.86052500 1 O O31 1 0.00813400 0.33696500 0.09098900 1 O O32 1 0.33696500 0.00813400 0.59098900 1 O O33 1 0.08365500 0.45177100 0.65571900 1 O O34 1 0.75764700 0.39228400 0.82741000 1 O O35 1 0.89871900 0.23507200 0.54801200 1 O O36 1 0.23507200 0.89871900 0.04801200 1 O O37 1 0.60771600 0.24235300 0.67259000 1 O O38 1 0.18388800 0.15696800 0.33754500 1 O O39 1 0.70945300 0.57536900 0.13947500 1 " 6272,mp-6272,False,0.0,-2.9439738646107627,2004,"# generated using pymatgen data_NaEuP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.61665400 _cell_length_b 5.35532200 _cell_length_c 13.71301711 _cell_angle_alpha 68.39094607 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaEuP2O7 _chemical_formula_sum 'Na4 Eu4 P8 O28' _cell_volume 588.31326661 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.88454200 0.64084800 0.07830900 1 Na Na1 1 0.38454200 0.35915200 0.42169100 1 Na Na2 1 0.11545800 0.35915200 0.92169100 1 Na Na3 1 0.61545800 0.64084800 0.57830900 1 Eu Eu4 1 0.69485000 0.96188900 0.26679400 1 Eu Eu5 1 0.19485000 0.03811100 0.23320600 1 Eu Eu6 1 0.30515000 0.03811100 0.73320600 1 Eu Eu7 1 0.80515000 0.96188900 0.76679400 1 P P8 1 0.49401300 0.57957100 0.18242400 1 P P9 1 0.99401300 0.42042900 0.31757600 1 P P10 1 0.50598700 0.42042900 0.81757600 1 P P11 1 0.00598700 0.57957100 0.68242400 1 P P12 1 0.24287700 0.72997600 0.03259600 1 P P13 1 0.74287700 0.27002400 0.46740400 1 P P14 1 0.75712300 0.27002400 0.96740400 1 P P15 1 0.25712300 0.72997600 0.53259600 1 O O16 1 0.42561900 0.68847200 0.06438600 1 O O17 1 0.92561900 0.31152800 0.43561400 1 O O18 1 0.57438100 0.31152800 0.93561400 1 O O19 1 0.07438100 0.68847200 0.56438600 1 O O20 1 0.92272000 0.25147500 0.25913400 1 O O21 1 0.42272000 0.74852500 0.24086600 1 O O22 1 0.07728000 0.74852500 0.74086600 1 O O23 1 0.57728000 0.25147500 0.75913400 1 O O24 1 0.66793500 0.63278600 0.17452000 1 O O25 1 0.16793500 0.36721400 0.32548000 1 O O26 1 0.33206500 0.36721400 0.82548000 1 O O27 1 0.83206500 0.63278600 0.67452000 1 O O28 1 0.45743500 0.27704600 0.23159000 1 O O29 1 0.95743500 0.72295400 0.26841000 1 O O30 1 0.54256500 0.72295400 0.76841000 1 O O31 1 0.04256500 0.27704600 0.73159000 1 O O32 1 0.84007000 0.54089100 0.91450300 1 O O33 1 0.34007000 0.45910900 0.58549700 1 O O34 1 0.15993000 0.45910900 0.08549700 1 O O35 1 0.65993000 0.54089100 0.41450300 1 O O36 1 0.73983200 0.18855000 0.58596800 1 O O37 1 0.23983200 0.81145000 0.91403200 1 O O38 1 0.26016800 0.81145000 0.41403200 1 O O39 1 0.76016800 0.18855000 0.08596800 1 O O40 1 0.82327700 0.05659100 0.92926100 1 O O41 1 0.32327700 0.94340900 0.57073900 1 O O42 1 0.17672300 0.94340900 0.07073900 1 O O43 1 0.67672300 0.05659100 0.42926100 1 " 561210,mp-561210,False,0.0,-2.6457747600000014,2004,"# generated using pymatgen data_UV2PbO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.90611900 _cell_length_b 7.02201000 _cell_length_c 13.65989536 _cell_angle_alpha 61.74453890 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural UV2PbO9 _chemical_formula_sum 'U4 V8 Pb4 O36' _cell_volume 836.97436415 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00010800 0.27520600 0.27102100 1 U U1 1 0.99989200 0.72479400 0.72897900 1 U U2 1 0.49989200 0.27520600 0.77102100 1 U U3 1 0.50010800 0.72479400 0.22897900 1 V V4 1 0.72742700 0.68272200 0.53816400 1 V V5 1 0.77257300 0.68272200 0.03816400 1 V V6 1 0.04180000 0.23466800 0.66993000 1 V V7 1 0.54180000 0.76533200 0.83007000 1 V V8 1 0.22742700 0.31727800 0.96183600 1 V V9 1 0.45820000 0.23466800 0.16993000 1 V V10 1 0.95820000 0.76533200 0.33007000 1 V V11 1 0.27257300 0.31727800 0.46183600 1 Pb Pb12 1 0.69297900 0.15255800 0.53588200 1 Pb Pb13 1 0.80702100 0.15255800 0.03588200 1 Pb Pb14 1 0.30702100 0.84744200 0.46411800 1 Pb Pb15 1 0.19297900 0.84744200 0.96411800 1 O O16 1 0.64939200 0.63963700 0.95105400 1 O O17 1 0.85060800 0.63963700 0.45105400 1 O O18 1 0.34334000 0.56595500 0.37124400 1 O O19 1 0.37665800 0.82178200 0.11535200 1 O O20 1 0.38741300 0.00037200 0.27215800 1 O O21 1 0.61258700 0.99962800 0.72784200 1 O O22 1 0.18802600 0.21029500 0.38661200 1 O O23 1 0.62040000 0.61460400 0.34323400 1 O O24 1 0.00201600 0.58683800 0.28081200 1 O O25 1 0.14939200 0.36036300 0.54894600 1 O O26 1 0.81197400 0.78970500 0.61338800 1 O O27 1 0.09137500 0.88214700 0.36175800 1 O O28 1 0.65666000 0.43404500 0.62875600 1 O O29 1 0.37960000 0.38539600 0.65676600 1 O O30 1 0.40862500 0.88214700 0.86175800 1 O O31 1 0.11258700 0.00037200 0.77215800 1 O O32 1 0.89455900 0.86750300 0.97356600 1 O O33 1 0.68802600 0.78970500 0.11338800 1 O O34 1 0.62334200 0.17821800 0.88464800 1 O O35 1 0.87960000 0.61460400 0.84323400 1 O O36 1 0.35060800 0.36036300 0.04894600 1 O O37 1 0.12334200 0.82178200 0.61535200 1 O O38 1 0.39455900 0.13249700 0.52643400 1 O O39 1 0.84334000 0.43404500 0.12875600 1 O O40 1 0.90862500 0.11785300 0.63824200 1 O O41 1 0.59137500 0.11785300 0.13824200 1 O O42 1 0.60544100 0.86750300 0.47356600 1 O O43 1 0.88741300 0.99962800 0.22784200 1 O O44 1 0.99798400 0.41316200 0.71918800 1 O O45 1 0.31197400 0.21029500 0.88661200 1 O O46 1 0.87665800 0.17821800 0.38464800 1 O O47 1 0.12040000 0.38539600 0.15676600 1 O O48 1 0.50201600 0.41316200 0.21918800 1 O O49 1 0.15666000 0.56595500 0.87124400 1 O O50 1 0.49798400 0.58683800 0.78081200 1 O O51 1 0.10544100 0.13249700 0.02643400 1 " 644707,mp-644707,False,0.043657227248896646,-2.7902604719172417,2004,"# generated using pymatgen data_La5MnOs3O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.70634000 _cell_length_b 5.71720205 _cell_length_c 10.25488096 _cell_angle_alpha 94.00623049 _cell_angle_beta 93.76293805 _cell_angle_gamma 90.86401896 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5MnOs3O16 _chemical_formula_sum 'La5 Mn1 Os3 O16' _cell_volume 332.95630029 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.51244300 0.02676500 0.20293300 1 La La1 1 0.48755700 0.97323500 0.79706700 1 La La2 1 0.03341000 0.50572600 0.20910700 1 La La3 1 0.96659000 0.49427400 0.79089300 1 La La4 1 0.00000000 0.00000000 0.50000000 1 Mn Mn5 1 0.50000000 0.50000000 0.00000000 1 Os Os6 1 0.44729800 0.44833600 0.60662100 1 Os Os7 1 0.55270200 0.55166400 0.39337900 1 Os Os8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.32034600 0.30598200 0.43298400 1 O O10 1 0.67965400 0.69401800 0.56701600 1 O O11 1 0.22871300 0.22226000 0.67477700 1 O O12 1 0.77128700 0.77774000 0.32522300 1 O O13 1 0.53855800 0.54502200 0.79587000 1 O O14 1 0.46144200 0.45497800 0.20413000 1 O O15 1 0.91685500 0.92075900 0.81307900 1 O O16 1 0.08314500 0.07924100 0.18692100 1 O O17 1 0.70054200 0.22058300 0.63413200 1 O O18 1 0.29945800 0.77941700 0.36586800 1 O O19 1 0.20598500 0.68850800 0.63069400 1 O O20 1 0.79401500 0.31149200 0.36930600 1 O O21 1 0.29678300 0.81827700 0.99548900 1 O O22 1 0.70321700 0.18172300 0.00451100 1 O O23 1 0.82180700 0.71039600 0.03718200 1 O O24 1 0.17819300 0.28960400 0.96281800 1 " 672303,mp-672303,False,0.1485895399242434,-0.2652986581641841,2004,"# generated using pymatgen data_CsNiC3(SN)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.29920600 _cell_length_b 5.54089800 _cell_length_c 13.16886088 _cell_angle_alpha 71.74940718 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNiC3(SN)3 _chemical_formula_sum 'Cs4 Ni4 C12 S12 N12' _cell_volume 921.59187013 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.27087900 0.93585900 0.71749600 1 Cs Cs1 1 0.72912100 0.06414100 0.28250400 1 Cs Cs2 1 0.22912100 0.93585900 0.21749600 1 Cs Cs3 1 0.77087900 0.06414100 0.78250400 1 Ni Ni4 1 0.00000000 0.50000000 0.50000000 1 Ni Ni5 1 0.00000000 0.00000000 0.00000000 1 Ni Ni6 1 0.50000000 0.50000000 0.00000000 1 Ni Ni7 1 0.50000000 0.00000000 0.50000000 1 C C8 1 0.90585200 0.96208400 0.57414700 1 C C9 1 0.55018300 0.68080000 0.73758100 1 C C10 1 0.05018300 0.31920000 0.76241900 1 C C11 1 0.40585200 0.03791600 0.92585300 1 C C12 1 0.59414800 0.96208400 0.07414700 1 C C13 1 0.88201200 0.51897400 0.99046500 1 C C14 1 0.94981700 0.68080000 0.23758100 1 C C15 1 0.09414800 0.03791600 0.42585300 1 C C16 1 0.38201200 0.48102600 0.50953500 1 C C17 1 0.61798800 0.51897400 0.49046500 1 C C18 1 0.44981700 0.31920000 0.26241900 1 C C19 1 0.11798800 0.48102600 0.00953500 1 S S20 1 0.10877000 0.49011100 0.65401100 1 S S21 1 0.66040400 0.23080100 0.51550500 1 S S22 1 0.35675600 0.30970600 0.92273800 1 S S23 1 0.89123000 0.50988900 0.34598900 1 S S24 1 0.39123000 0.49011100 0.15401100 1 S S25 1 0.64324400 0.69029400 0.07726200 1 S S26 1 0.14324400 0.30970600 0.42273800 1 S S27 1 0.85675600 0.69029400 0.57726200 1 S S28 1 0.33959600 0.76919900 0.48449500 1 S S29 1 0.60877000 0.50988900 0.84598900 1 S S30 1 0.16040400 0.76919900 0.98449500 1 S S31 1 0.83959600 0.23080100 0.01550500 1 N N32 1 0.51056800 0.80708100 0.65853200 1 N N33 1 0.91406000 0.72719900 0.97176200 1 N N34 1 0.98943200 0.80708100 0.15853200 1 N N35 1 0.44129900 0.83847300 0.93016700 1 N N36 1 0.55870100 0.16152700 0.06983300 1 N N37 1 0.41406000 0.27280100 0.52823800 1 N N38 1 0.58594000 0.72719900 0.47176200 1 N N39 1 0.94129900 0.16152700 0.56983300 1 N N40 1 0.48943200 0.19291900 0.34146800 1 N N41 1 0.05870100 0.83847300 0.43016700 1 N N42 1 0.08594000 0.27280100 0.02823800 1 N N43 1 0.01056800 0.19291900 0.84146800 1 " 542429,mp-542429,False,0.0,-0.35297379166666687,2004,"# generated using pymatgen data_Mg3Rh _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96743379 _cell_length_b 7.96743379 _cell_length_c 8.23975400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999822 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Rh _chemical_formula_sum 'Mg18 Rh6' _cell_volume 452.98290358 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.31362500 1 Mg Mg1 1 0.00000000 0.00000000 0.81362500 1 Mg Mg2 1 0.33333300 0.66666700 0.20444600 1 Mg Mg3 1 0.66666700 0.33333300 0.70444600 1 Mg Mg4 1 0.33333300 0.66666700 0.70444600 1 Mg Mg5 1 0.66666700 0.33333300 0.20444600 1 Mg Mg6 1 0.28603300 0.28603300 0.57678900 1 Mg Mg7 1 0.00000000 0.28603300 0.07678900 1 Mg Mg8 1 0.28603300 0.00000000 0.07678900 1 Mg Mg9 1 0.71396700 0.00000000 0.57678900 1 Mg Mg10 1 0.00000000 0.71396700 0.57678900 1 Mg Mg11 1 0.71396700 0.71396700 0.07678900 1 Mg Mg12 1 0.62669000 0.62669000 0.41950600 1 Mg Mg13 1 0.00000000 0.62669000 0.91950600 1 Mg Mg14 1 0.62669000 0.00000000 0.91950600 1 Mg Mg15 1 0.37331000 0.00000000 0.41950600 1 Mg Mg16 1 0.00000000 0.37331000 0.41950600 1 Mg Mg17 1 0.37331000 0.37331000 0.91950600 1 Rh Rh18 1 0.32777700 0.32777700 0.24769900 1 Rh Rh19 1 0.00000000 0.32777700 0.74769900 1 Rh Rh20 1 0.32777700 0.00000000 0.74769900 1 Rh Rh21 1 0.67222300 0.00000000 0.24769900 1 Rh Rh22 1 0.00000000 0.67222300 0.24769900 1 Rh Rh23 1 0.67222300 0.67222300 0.74769900 1 " 9216,mp-9216,False,0.0,-2.317116405151516,2004,"# generated using pymatgen data_Ca3Tl2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37542500 _cell_length_b 11.38833100 _cell_length_c 16.75111100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3Tl2O6 _chemical_formula_sum 'Ca12 Tl8 O24' _cell_volume 643.92036487 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.10417000 0.85466100 1 Ca Ca1 1 0.50000000 0.89583000 0.14533900 1 Ca Ca2 1 0.50000000 0.60417000 0.64533900 1 Ca Ca3 1 0.50000000 0.39583000 0.35466100 1 Ca Ca4 1 0.50000000 0.36664500 0.96012400 1 Ca Ca5 1 0.50000000 0.63335500 0.03987600 1 Ca Ca6 1 0.50000000 0.86664500 0.53987600 1 Ca Ca7 1 0.50000000 0.13335500 0.46012400 1 Ca Ca8 1 0.50000000 0.32859600 0.72527100 1 Ca Ca9 1 0.50000000 0.67140400 0.27472900 1 Ca Ca10 1 0.50000000 0.82859600 0.77472900 1 Ca Ca11 1 0.50000000 0.17140400 0.22527100 1 Tl Tl12 1 0.00000000 0.41520700 0.14893500 1 Tl Tl13 1 0.00000000 0.58479300 0.85106500 1 Tl Tl14 1 0.00000000 0.91520700 0.35106500 1 Tl Tl15 1 0.00000000 0.08479300 0.64893500 1 Tl Tl16 1 0.00000000 0.36527300 0.54553100 1 Tl Tl17 1 0.00000000 0.63472700 0.45446900 1 Tl Tl18 1 0.00000000 0.86527300 0.95446900 1 Tl Tl19 1 0.00000000 0.13472700 0.04553100 1 O O20 1 0.00000000 0.19197600 0.76180900 1 O O21 1 0.00000000 0.80802400 0.23819100 1 O O22 1 0.00000000 0.69197600 0.73819100 1 O O23 1 0.00000000 0.30802400 0.26180900 1 O O24 1 0.50000000 0.45657500 0.83359600 1 O O25 1 0.50000000 0.54342500 0.16640400 1 O O26 1 0.50000000 0.95657500 0.66640400 1 O O27 1 0.50000000 0.04342500 0.33359600 1 O O28 1 0.50000000 0.21608300 0.59572600 1 O O29 1 0.50000000 0.78391700 0.40427400 1 O O30 1 0.50000000 0.71608300 0.90427400 1 O O31 1 0.50000000 0.28391700 0.09572600 1 O O32 1 0.50000000 0.50000000 0.50000000 1 O O33 1 0.50000000 0.00000000 0.00000000 1 O O34 1 0.00000000 0.21942100 0.93209400 1 O O35 1 0.00000000 0.78057900 0.06790600 1 O O36 1 0.00000000 0.71942100 0.56790600 1 O O37 1 0.00000000 0.28057900 0.43209400 1 O O38 1 0.00000000 0.00000000 0.50000000 1 O O39 1 0.00000000 0.50000000 0.00000000 1 O O40 1 0.00000000 0.05278600 0.16017100 1 O O41 1 0.00000000 0.94721400 0.83982900 1 O O42 1 0.00000000 0.55278600 0.33982900 1 O O43 1 0.00000000 0.44721400 0.66017100 1 " 570105,mp-570105,False,0.20420678287545613,-0.325329789307692,2004,"# generated using pymatgen data_K2PtC4(IN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.50645700 _cell_length_b 7.41999000 _cell_length_c 9.06048503 _cell_angle_alpha 72.44232065 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PtC4(IN2)2 _chemical_formula_sum 'K4 Pt2 C8 I4 N8' _cell_volume 609.33323382 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.29298900 0.46940700 0.88276400 1 K K1 1 0.79298900 0.53059300 0.61723600 1 K K2 1 0.20701100 0.46940700 0.38276400 1 K K3 1 0.70701100 0.53059300 0.11723600 1 Pt Pt4 1 0.50000000 0.00000000 0.50000000 1 Pt Pt5 1 0.00000000 0.00000000 0.00000000 1 C C6 1 0.95787400 0.80350600 0.20312600 1 C C7 1 0.96058000 0.80205500 0.89395700 1 C C8 1 0.45787400 0.19649400 0.29687400 1 C C9 1 0.03942000 0.19794500 0.10604300 1 C C10 1 0.46058000 0.19794500 0.60604300 1 C C11 1 0.53942000 0.80205500 0.39395700 1 C C12 1 0.04212600 0.19649400 0.79687400 1 C C13 1 0.54212600 0.80350600 0.70312600 1 I I14 1 0.77583500 0.10520300 0.46798500 1 I I15 1 0.72416500 0.10520300 0.96798500 1 I I16 1 0.22416500 0.89479700 0.53201500 1 I I17 1 0.27583500 0.89479700 0.03201500 1 N N18 1 0.06671600 0.31677200 0.68204100 1 N N19 1 0.43328400 0.31677200 0.18204100 1 N N20 1 0.93328400 0.68322800 0.31795900 1 N N21 1 0.56671600 0.68322800 0.81795900 1 N N22 1 0.43382300 0.31673200 0.66229200 1 N N23 1 0.56617700 0.68326800 0.33770800 1 N N24 1 0.93382300 0.68326800 0.83770800 1 N N25 1 0.06617700 0.31673200 0.16229200 1 " 562018,mp-562018,False,0.5161123973281248,-1.1928641366406252,2004,"# generated using pymatgen data_CSNF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08164500 _cell_length_b 8.48035600 _cell_length_c 9.87387600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CSNF5 _chemical_formula_sum 'C4 S4 N4 F20' _cell_volume 509.24036257 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.75000000 0.58143700 0.04530100 1 C C1 1 0.25000000 0.41856300 0.95469900 1 C C2 1 0.25000000 0.08143700 0.45469900 1 C C3 1 0.75000000 0.91856300 0.54530100 1 S S4 1 0.25000000 0.57483600 0.69572900 1 S S5 1 0.75000000 0.42516400 0.30427100 1 S S6 1 0.25000000 0.92516400 0.19572900 1 S S7 1 0.75000000 0.07483600 0.80427100 1 N N8 1 0.25000000 0.01800700 0.34762900 1 N N9 1 0.75000000 0.98199300 0.65237100 1 N N10 1 0.75000000 0.51800700 0.15237100 1 N N11 1 0.25000000 0.48199300 0.84762900 1 F F12 1 0.75000000 0.16287900 0.94738500 1 F F13 1 0.51318100 0.92466500 0.19551800 1 F F14 1 0.25000000 0.09174800 0.11995800 1 F F15 1 0.75000000 0.90825200 0.88004200 1 F F16 1 0.75000000 0.24230300 0.72916700 1 F F17 1 0.25000000 0.83712100 0.05261500 1 F F18 1 0.25000000 0.66287900 0.55261500 1 F F19 1 0.75000000 0.25769700 0.22916700 1 F F20 1 0.75000000 0.33712100 0.44738500 1 F F21 1 0.25000000 0.40825200 0.61995800 1 F F22 1 0.51318100 0.57533500 0.69551800 1 F F23 1 0.01318100 0.07533500 0.80448200 1 F F24 1 0.48681900 0.07533500 0.80448200 1 F F25 1 0.25000000 0.75769700 0.27083300 1 F F26 1 0.98681900 0.57533500 0.69551800 1 F F27 1 0.01318100 0.42466500 0.30448200 1 F F28 1 0.98681900 0.92466500 0.19551800 1 F F29 1 0.25000000 0.74230300 0.77083300 1 F F30 1 0.75000000 0.59174800 0.38004200 1 F F31 1 0.48681900 0.42466500 0.30448200 1 " 560246,mp-560246,False,0.0,-2.078021351031746,2004,"# generated using pymatgen data_LiUP(H4O5)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.98057400 _cell_length_b 6.98057400 _cell_length_c 9.26482900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiUP(H4O5)2 _chemical_formula_sum 'Li2 U2 P2 H16 O20' _cell_volume 451.46041731 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.00000000 0.50000000 1 Li Li1 1 0.50000000 0.50000000 0.50000000 1 U U2 1 0.50000000 0.00000000 0.09868900 1 U U3 1 0.00000000 0.50000000 0.90131100 1 P P4 1 0.00000000 0.00000000 0.00000000 1 P P5 1 0.50000000 0.50000000 0.00000000 1 H H6 1 0.58825300 0.33022200 0.72885200 1 H H7 1 0.17026300 0.35393200 0.37974600 1 H H8 1 0.64606800 0.17026300 0.62025400 1 H H9 1 0.91174700 0.16977800 0.27114800 1 H H10 1 0.14606800 0.67026300 0.37974600 1 H H11 1 0.16977800 0.08825300 0.72885200 1 H H12 1 0.83022200 0.91174700 0.72885200 1 H H13 1 0.67026300 0.85393200 0.62025400 1 H H14 1 0.41174700 0.66977800 0.72885200 1 H H15 1 0.85393200 0.32973700 0.37974600 1 H H16 1 0.32973700 0.14606800 0.62025400 1 H H17 1 0.33022200 0.41174700 0.27114800 1 H H18 1 0.08825300 0.83022200 0.27114800 1 H H19 1 0.66977800 0.58825300 0.27114800 1 H H20 1 0.35393200 0.82973700 0.62025400 1 H H21 1 0.82973700 0.64606800 0.37974600 1 O O22 1 0.45331000 0.32824600 0.10064100 1 O O23 1 0.50000000 0.00000000 0.90325200 1 O O24 1 0.17175400 0.95331000 0.10064100 1 O O25 1 0.54669000 0.67175400 0.10064100 1 O O26 1 0.44125600 0.71839300 0.63104400 1 O O27 1 0.67175400 0.45331000 0.89935900 1 O O28 1 0.78160700 0.94125600 0.63104400 1 O O29 1 0.00000000 0.50000000 0.09674800 1 O O30 1 0.55874400 0.28160700 0.63104400 1 O O31 1 0.21839300 0.05874400 0.63104400 1 O O32 1 0.82824600 0.04669000 0.10064100 1 O O33 1 0.00000000 0.50000000 0.70549200 1 O O34 1 0.50000000 0.00000000 0.29450800 1 O O35 1 0.71839300 0.55874400 0.36895600 1 O O36 1 0.94125600 0.21839300 0.36895600 1 O O37 1 0.28160700 0.44125600 0.36895600 1 O O38 1 0.32824600 0.54669000 0.89935900 1 O O39 1 0.05874400 0.78160700 0.36895600 1 O O40 1 0.95331000 0.82824600 0.89935900 1 O O41 1 0.04669000 0.17175400 0.89935900 1 " 561350,mp-561350,False,0.0,-1.5804950536607143,2004,"# generated using pymatgen data_AlBiSCl4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.28769688 _cell_length_b 10.28769688 _cell_length_c 10.28769688 _cell_angle_alpha 107.76482224 _cell_angle_beta 107.76482224 _cell_angle_gamma 112.94072761 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlBiSCl4 _chemical_formula_sum 'Al4 Bi4 S4 Cl16' _cell_volume 835.85090152 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.59065300 0.71092700 0.72994600 1 Al Al1 1 0.13929300 0.40934700 0.12027400 1 Al Al2 1 0.98098100 0.86070700 0.27005400 1 Al Al3 1 0.28907300 0.01901900 0.87972600 1 Bi Bi4 1 0.80739400 0.21529100 0.28791100 1 Bi Bi5 1 0.78470900 0.07262100 0.59210400 1 Bi Bi6 1 0.92737900 0.51948300 0.71208900 1 Bi Bi7 1 0.48051700 0.19260600 0.40789600 1 S S8 1 0.01103700 0.31810800 0.58472800 1 S S9 1 0.73338000 0.42631000 0.41527200 1 S S10 1 0.57369000 0.98896300 0.30707100 1 S S11 1 0.68189200 0.26662000 0.69292900 1 Cl Cl12 1 0.83414400 0.81918000 0.38368900 1 Cl Cl13 1 0.50882500 0.81330100 0.58813000 1 Cl Cl14 1 0.82235900 0.76748800 0.74226600 1 Cl Cl15 1 0.18082000 0.56451000 0.01496400 1 Cl Cl16 1 0.54954500 0.16585600 0.98503600 1 Cl Cl17 1 0.91990600 0.17764100 0.94512900 1 Cl Cl18 1 0.02522300 0.08009400 0.25773400 1 Cl Cl19 1 0.23251200 0.97477700 0.05487100 1 Cl Cl20 1 0.22517200 0.92069500 0.41187000 1 Cl Cl21 1 0.07930500 0.49117500 0.30447700 1 Cl Cl22 1 0.18936400 0.13549200 0.78386000 1 Cl Cl23 1 0.35163200 0.40550400 0.21614000 1 Cl Cl24 1 0.18669900 0.77482800 0.69552300 1 Cl Cl25 1 0.86450800 0.64836800 0.05387200 1 Cl Cl26 1 0.43549000 0.45045500 0.61631100 1 Cl Cl27 1 0.59449600 0.81063600 0.94612800 1 " 542428,mp-542428,False,0.001674641853741221,-1.1002771530952382,2004,"# generated using pymatgen data_Ba11Sb10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.57689642 _cell_length_b 13.57689642 _cell_length_c 13.57689642 _cell_angle_alpha 123.54302673 _cell_angle_beta 120.98330687 _cell_angle_gamma 86.13812784 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba11Sb10 _chemical_formula_sum 'Ba22 Sb20' _cell_volume 1703.73390653 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.43289700 0.11006000 0.32283700 1 Ba Ba1 1 0.56710300 0.88994000 0.67716300 1 Ba Ba2 1 0.21277700 0.88994000 0.32283700 1 Ba Ba3 1 0.78722300 0.11006000 0.67716300 1 Ba Ba4 1 0.14889600 0.14889600 0.00000000 1 Ba Ba5 1 0.85110400 0.85110400 0.00000000 1 Ba Ba6 1 0.56532200 0.31315400 0.25216800 1 Ba Ba7 1 0.43467800 0.68684600 0.74783200 1 Ba Ba8 1 0.93901300 0.68684600 0.25216800 1 Ba Ba9 1 0.06098700 0.31315400 0.74783200 1 Ba Ba10 1 0.10018200 0.42829500 0.32811300 1 Ba Ba11 1 0.89981800 0.22793100 0.32811300 1 Ba Ba12 1 0.89981800 0.57170500 0.67188700 1 Ba Ba13 1 0.10018200 0.77206900 0.67188700 1 Ba Ba14 1 0.30408800 0.55367600 0.24958800 1 Ba Ba15 1 0.69591200 0.94549900 0.24958800 1 Ba Ba16 1 0.69591200 0.44632400 0.75041200 1 Ba Ba17 1 0.30408800 0.05450100 0.75041200 1 Ba Ba18 1 0.33523800 0.32602000 0.66125800 1 Ba Ba19 1 0.66476200 0.32602000 0.99078200 1 Ba Ba20 1 0.33523800 0.67398000 0.00921800 1 Ba Ba21 1 0.66476200 0.67398000 0.33874200 1 Sb Sb22 1 0.38575200 0.38575200 0.00000000 1 Sb Sb23 1 0.61424800 0.61424800 0.00000000 1 Sb Sb24 1 0.24489700 0.74489700 0.50000000 1 Sb Sb25 1 0.75510300 0.25510300 0.50000000 1 Sb Sb26 1 0.84883800 0.50000000 0.34883800 1 Sb Sb27 1 0.15116200 0.50000000 0.65116200 1 Sb Sb28 1 0.50000000 0.11482000 0.61482000 1 Sb Sb29 1 0.50000000 0.88518000 0.38518000 1 Sb Sb30 1 0.39521500 0.39827500 0.42438900 1 Sb Sb31 1 0.60478500 0.02917400 0.00306000 1 Sb Sb32 1 0.02611500 0.60172500 0.99694000 1 Sb Sb33 1 0.97388500 0.97082600 0.57561100 1 Sb Sb34 1 0.60478500 0.60172500 0.57561100 1 Sb Sb35 1 0.39521500 0.97082600 0.99694000 1 Sb Sb36 1 0.97388500 0.39827500 0.00306000 1 Sb Sb37 1 0.02611500 0.02917400 0.42438900 1 Sb Sb38 1 0.12990200 0.10953300 0.23943500 1 Sb Sb39 1 0.87009800 0.10953300 0.97963000 1 Sb Sb40 1 0.12990200 0.89046700 0.02037000 1 Sb Sb41 1 0.87009800 0.89046700 0.76056500 1 " 562366,mp-562366,False,0.0,-2.8716710374220034,2004,"# generated using pymatgen data_Cs2U3(TeO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.04113300 _cell_length_b 7.81429030 _cell_length_c 8.74638090 _cell_angle_alpha 111.70429619 _cell_angle_beta 99.77602814 _cell_angle_gamma 98.73059142 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2U3(TeO7)2 _chemical_formula_sum 'Cs2 U3 Te2 O14' _cell_volume 428.35703487 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.70107400 0.36729400 0.82255900 1 Cs Cs1 1 0.29892600 0.63270600 0.17744100 1 U U2 1 0.59987900 0.17800700 0.22988300 1 U U3 1 0.00000000 0.00000000 0.00000000 1 U U4 1 0.40012100 0.82199300 0.77011700 1 Te Te5 1 0.15017800 0.32718500 0.47112400 1 Te Te6 1 0.84982200 0.67281500 0.52887600 1 O O7 1 0.03560300 0.19112400 0.92376900 1 O O8 1 0.03353200 0.77662400 0.74598000 1 O O9 1 0.62470300 0.99410800 0.31029800 1 O O10 1 0.39919700 0.61700700 0.82999600 1 O O11 1 0.80114200 0.41660200 0.50422200 1 O O12 1 0.67997700 0.00440000 0.97459000 1 O O13 1 0.19885800 0.58339800 0.49577800 1 O O14 1 0.96439700 0.80887600 0.07623100 1 O O15 1 0.96646800 0.22337600 0.25402000 1 O O16 1 0.60080300 0.38299300 0.17000400 1 O O17 1 0.36103400 0.25615600 0.37383600 1 O O18 1 0.32002300 0.99560000 0.02541000 1 O O19 1 0.37529700 0.00589200 0.68970200 1 O O20 1 0.63896600 0.74384400 0.62616400 1 " 569764,mp-569764,False,0.0013208787500005315,-0.7926704116666669,2004,"# generated using pymatgen data_RbCu2I3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40032700 _cell_length_b 11.24407700 _cell_length_c 13.89869800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCu2I3 _chemical_formula_sum 'Rb4 Cu8 I12' _cell_volume 843.95246768 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.51419500 0.18616400 1 Rb Rb1 1 0.25000000 0.98580500 0.68616400 1 Rb Rb2 1 0.75000000 0.48580500 0.81383600 1 Rb Rb3 1 0.75000000 0.01419500 0.31383600 1 Cu Cu4 1 0.50095800 0.33792600 0.49184100 1 Cu Cu5 1 0.99904200 0.33792600 0.49184100 1 Cu Cu6 1 0.50095800 0.16207400 0.99184100 1 Cu Cu7 1 0.49904200 0.66207400 0.50815900 1 Cu Cu8 1 0.00095800 0.66207400 0.50815900 1 Cu Cu9 1 0.00095800 0.83792600 0.00815900 1 Cu Cu10 1 0.49904200 0.83792600 0.00815900 1 Cu Cu11 1 0.99904200 0.16207400 0.99184100 1 I I12 1 0.25000000 0.23373900 0.35393900 1 I I13 1 0.75000000 0.98925800 0.89140800 1 I I14 1 0.25000000 0.01074200 0.10859200 1 I I15 1 0.75000000 0.76626100 0.64606100 1 I I16 1 0.25000000 0.48925800 0.60859200 1 I I17 1 0.75000000 0.30742600 0.10210200 1 I I18 1 0.75000000 0.51074200 0.39140800 1 I I19 1 0.25000000 0.69257400 0.89789800 1 I I20 1 0.25000000 0.80742600 0.39789800 1 I I21 1 0.75000000 0.19257400 0.60210200 1 I I22 1 0.75000000 0.73373900 0.14606100 1 I I23 1 0.25000000 0.26626100 0.85393900 1 " 569813,mp-569813,False,0.0009353357142778407,-0.5464790069047615,2004,"# generated using pymatgen data_In5AgTe8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32622600 _cell_length_b 6.32622600 _cell_length_c 12.84604000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In5AgTe8 _chemical_formula_sum 'In5 Ag1 Te8' _cell_volume 514.11310623 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.50000000 0.25469300 1 In In1 1 0.00000000 0.50000000 0.74530700 1 In In2 1 0.50000000 0.00000000 0.74530700 1 In In3 1 0.50000000 0.50000000 0.00000000 1 In In4 1 0.50000000 0.00000000 0.25469300 1 Ag Ag5 1 0.00000000 0.00000000 0.50000000 1 Te Te6 1 0.72926700 0.27073300 0.38659700 1 Te Te7 1 0.22265800 0.77734200 0.88844300 1 Te Te8 1 0.77734200 0.22265800 0.88844300 1 Te Te9 1 0.77734200 0.77734200 0.11155700 1 Te Te10 1 0.27073300 0.72926700 0.38659700 1 Te Te11 1 0.22265800 0.22265800 0.11155700 1 Te Te12 1 0.72926700 0.72926700 0.61340300 1 Te Te13 1 0.27073300 0.27073300 0.61340300 1 " 6240,mp-6240,False,0.009810873250000185,-2.8281628678333335,2004,"# generated using pymatgen data_LiIn(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78873657 _cell_length_b 6.78873657 _cell_length_c 5.45186748 _cell_angle_alpha 74.84488737 _cell_angle_beta 74.84488737 _cell_angle_gamma 85.53187642 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiIn(SiO3)2 _chemical_formula_sum 'Li2 In2 Si4 O12' _cell_volume 234.07467086 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.75741400 0.24258600 0.75000000 1 Li Li1 1 0.24258600 0.75741400 0.25000000 1 In In2 1 0.10979600 0.89020400 0.75000000 1 In In3 1 0.89020400 0.10979600 0.25000000 1 Si Si4 1 0.61444500 0.78348800 0.78074500 1 Si Si5 1 0.38555500 0.21651200 0.21925500 1 Si Si6 1 0.78348800 0.61444500 0.28074600 1 Si Si7 1 0.21651200 0.38555500 0.71925500 1 O O8 1 0.33445100 0.36887000 0.95298600 1 O O9 1 0.36887000 0.33445100 0.45298600 1 O O10 1 0.66554900 0.63113000 0.04701400 1 O O11 1 0.63113000 0.66554900 0.54701400 1 O O12 1 0.96111700 0.79435000 0.16399300 1 O O13 1 0.61525700 0.13200600 0.13120700 1 O O14 1 0.03888300 0.20565100 0.83600700 1 O O15 1 0.79435000 0.96111700 0.66399300 1 O O16 1 0.20565000 0.03888300 0.33600700 1 O O17 1 0.38474300 0.86799400 0.86879300 1 O O18 1 0.13200600 0.61525700 0.63120700 1 O O19 1 0.86799400 0.38474300 0.36879300 1 " 1197023,mp-1197023,False,0.0,-1.4034297464772727,2004,"# generated using pymatgen data_Pt(SO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.02203700 _cell_length_b 8.38918000 _cell_length_c 9.54767575 _cell_angle_alpha 90.00000000 _cell_angle_beta 117.24447393 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pt(SO4)2 _chemical_formula_sum 'Pt4 S8 O32' _cell_volume 642.47093258 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pt Pt0 1 0.03800500 0.55676400 0.13410500 1 Pt Pt1 1 0.96199500 0.05676400 0.36589500 1 Pt Pt2 1 0.96199500 0.44323600 0.86589500 1 Pt Pt3 1 0.03800500 0.94323600 0.63410500 1 S S4 1 0.78802900 0.27451400 0.04706000 1 S S5 1 0.21197100 0.77451400 0.45294000 1 S S6 1 0.21197100 0.72548600 0.95294000 1 S S7 1 0.78802900 0.22548600 0.54706000 1 S S8 1 0.27783800 0.28747100 0.13126300 1 S S9 1 0.72216200 0.78747100 0.36873700 1 S S10 1 0.72216200 0.71252900 0.86873700 1 S S11 1 0.27783800 0.21252900 0.63126300 1 O O12 1 0.14169300 0.92723000 0.35031200 1 O O13 1 0.85830700 0.42723000 0.14968800 1 O O14 1 0.85830700 0.07277000 0.64968800 1 O O15 1 0.14169300 0.57277000 0.85031200 1 O O16 1 0.08574800 0.64615600 0.37005800 1 O O17 1 0.91425200 0.14615600 0.12994200 1 O O18 1 0.91425200 0.35384400 0.62994200 1 O O19 1 0.08574800 0.85384400 0.87005800 1 O O20 1 0.21084500 0.69659300 0.11246500 1 O O21 1 0.78915500 0.19659300 0.38753500 1 O O22 1 0.78915500 0.30340700 0.88753500 1 O O23 1 0.21084500 0.80340700 0.61246500 1 O O24 1 0.62328400 0.24295300 0.02294500 1 O O25 1 0.37671600 0.74295300 0.47705500 1 O O26 1 0.37671600 0.75704700 0.97705500 1 O O27 1 0.62328400 0.25704700 0.52294500 1 O O28 1 0.20598000 0.38277900 0.23075800 1 O O29 1 0.79402000 0.88277900 0.26924200 1 O O30 1 0.79402000 0.61722100 0.76924200 1 O O31 1 0.20598000 0.11722100 0.73075800 1 O O32 1 0.12574400 0.26762000 0.96136200 1 O O33 1 0.87425600 0.76762000 0.53863800 1 O O34 1 0.87425600 0.73238000 0.03863800 1 O O35 1 0.12574400 0.23238000 0.46136200 1 O O36 1 0.39825300 0.39170000 0.11819900 1 O O37 1 0.60174700 0.89170000 0.38180100 1 O O38 1 0.60174700 0.60830000 0.88180100 1 O O39 1 0.39825300 0.10830000 0.61819900 1 O O40 1 0.32209300 0.13109400 0.19589300 1 O O41 1 0.67790700 0.63109400 0.30410700 1 O O42 1 0.67790700 0.86890600 0.80410700 1 O O43 1 0.32209300 0.36890600 0.69589300 1 " 569897,mp-569897,False,0.0,-0.9526777265716176,2004,"# generated using pymatgen data_Cs(BBr)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.21554323 _cell_length_b 17.21554323 _cell_length_c 17.21554288 _cell_angle_alpha 34.28717888 _cell_angle_beta 34.28717888 _cell_angle_gamma 34.28718094 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(BBr)6 _chemical_formula_sum 'Cs4 B24 Br24' _cell_volume 1444.02450086 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.37338600 0.37338600 0.37338600 1 Cs Cs1 1 0.79152100 0.79152100 0.79152100 1 Cs Cs2 1 0.20847900 0.20847900 0.20847900 1 Cs Cs3 1 0.62661400 0.62661400 0.62661400 1 B B4 1 0.91740000 0.11865000 0.04781000 1 B B5 1 0.81532200 0.13894200 0.02577400 1 B B6 1 0.67682600 0.44614100 0.35715000 1 B B7 1 0.13894200 0.02577400 0.81532200 1 B B8 1 0.64285000 0.32317400 0.55385900 1 B B9 1 0.08260000 0.88135000 0.95219000 1 B B10 1 0.32317400 0.55385900 0.64285000 1 B B11 1 0.50156500 0.55627200 0.35863100 1 B B12 1 0.02577400 0.81532200 0.13894200 1 B B13 1 0.35715000 0.67682600 0.44614100 1 B B14 1 0.55385900 0.64285000 0.32317400 1 B B15 1 0.97422600 0.18467800 0.86105800 1 B B16 1 0.18467800 0.86105800 0.97422600 1 B B17 1 0.95219000 0.08260000 0.88135000 1 B B18 1 0.04781000 0.91740000 0.11865000 1 B B19 1 0.86105800 0.97422600 0.18467800 1 B B20 1 0.88135000 0.95219000 0.08260000 1 B B21 1 0.44372800 0.64136900 0.49843500 1 B B22 1 0.55627200 0.35863100 0.50156500 1 B B23 1 0.44614100 0.35715000 0.67682600 1 B B24 1 0.49843500 0.44372800 0.64136900 1 B B25 1 0.35863100 0.50156500 0.55627200 1 B B26 1 0.11865000 0.04781000 0.91740000 1 B B27 1 0.64136900 0.49843500 0.44372800 1 Br Br28 1 0.80449400 0.49753400 0.37791800 1 Br Br29 1 0.37791800 0.80449400 0.49753400 1 Br Br30 1 0.05488300 0.60125000 0.29858700 1 Br Br31 1 0.17751300 0.74394000 0.89840500 1 Br Br32 1 0.80895700 0.12192500 0.61479600 1 Br Br33 1 0.74394000 0.89840500 0.17751300 1 Br Br34 1 0.49753400 0.37791800 0.80449400 1 Br Br35 1 0.87807500 0.38520400 0.19104300 1 Br Br36 1 0.70141300 0.94511700 0.39875000 1 Br Br37 1 0.25606000 0.10159500 0.82248700 1 Br Br38 1 0.39875000 0.70141300 0.94511700 1 Br Br39 1 0.50246600 0.62208200 0.19550600 1 Br Br40 1 0.19104300 0.87807500 0.38520400 1 Br Br41 1 0.10159500 0.82248700 0.25606000 1 Br Br42 1 0.12192500 0.61479600 0.80895700 1 Br Br43 1 0.61479600 0.80895700 0.12192500 1 Br Br44 1 0.89840500 0.17751300 0.74394000 1 Br Br45 1 0.82248700 0.25606000 0.10159500 1 Br Br46 1 0.19550600 0.50246600 0.62208200 1 Br Br47 1 0.29858700 0.05488300 0.60125000 1 Br Br48 1 0.62208200 0.19550600 0.50246600 1 Br Br49 1 0.94511700 0.39875000 0.70141300 1 Br Br50 1 0.38520400 0.19104300 0.87807500 1 Br Br51 1 0.60125000 0.29858700 0.05488300 1 " 569529,mp-569529,False,0.0,-0.7661250420000005,2004,"# generated using pymatgen data_Ba2Bi3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93648192 _cell_length_b 6.93648192 _cell_length_c 6.93648192 _cell_angle_alpha 137.98766255 _cell_angle_beta 111.24643189 _cell_angle_gamma 83.95089802 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2Bi3 _chemical_formula_sum 'Ba2 Bi3' _cell_volume 200.87950666 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.71976800 0.21976800 0.50000000 1 Ba Ba1 1 0.28023200 0.78023200 0.50000000 1 Bi Bi2 1 0.29174400 0.50000000 0.79174400 1 Bi Bi3 1 0.00000000 0.00000000 0.00000000 1 Bi Bi4 1 0.70825600 0.50000000 0.20825600 1 " 1196164,mp-1196164,False,0.0,-0.7643458731249995,2004,"# generated using pymatgen data_PrAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84778900 _cell_length_b 5.90191700 _cell_length_c 20.83891200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrAs2Au _chemical_formula_sum 'Pr8 As16 Au8' _cell_volume 719.21681477 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.25000000 0.98447100 0.62044500 1 Pr Pr1 1 0.75000000 0.01552900 0.37955500 1 Pr Pr2 1 0.75000000 0.98447100 0.87955500 1 Pr Pr3 1 0.25000000 0.01552900 0.12044500 1 Pr Pr4 1 0.75000000 0.48569400 0.61644500 1 Pr Pr5 1 0.25000000 0.51430600 0.38355500 1 Pr Pr6 1 0.25000000 0.48569400 0.88355500 1 Pr Pr7 1 0.75000000 0.51430600 0.11644500 1 As As8 1 0.75000000 0.98554900 0.66040700 1 As As9 1 0.25000000 0.01445100 0.33959300 1 As As10 1 0.25000000 0.98554900 0.83959300 1 As As11 1 0.75000000 0.01445100 0.16040700 1 As As12 1 0.25000000 0.48512000 0.65910600 1 As As13 1 0.75000000 0.51488000 0.34089400 1 As As14 1 0.75000000 0.48512000 0.84089400 1 As As15 1 0.25000000 0.51488000 0.15910600 1 As As16 1 0.02861500 0.22278300 0.50081300 1 As As17 1 0.52861500 0.77721700 0.49918700 1 As As18 1 0.97138500 0.22278300 0.99918700 1 As As19 1 0.47138500 0.77721700 0.00081300 1 As As20 1 0.97138500 0.77721700 0.49918700 1 As As21 1 0.47138500 0.22278300 0.50081300 1 As As22 1 0.02861500 0.77721700 0.00081300 1 As As23 1 0.52861500 0.22278300 0.99918700 1 Au Au24 1 0.50000000 0.73130400 0.75000000 1 Au Au25 1 0.00000000 0.26869600 0.25000000 1 Au Au26 1 0.50000000 0.26869600 0.25000000 1 Au Au27 1 0.00000000 0.73130400 0.75000000 1 Au Au28 1 0.50000000 0.23430200 0.75000000 1 Au Au29 1 0.00000000 0.76569800 0.25000000 1 Au Au30 1 0.50000000 0.76569800 0.25000000 1 Au Au31 1 0.00000000 0.23430200 0.75000000 1 " 646920,mp-646920,False,0.0,-0.35990395113636353,2004,"# generated using pymatgen data_K5(AsPb)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67846000 _cell_length_b 12.34733100 _cell_length_c 19.76705600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K5(AsPb)3 _chemical_formula_sum 'K20 As12 Pb12' _cell_volume 1630.01429224 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.77079900 0.54546700 0.32120800 1 K K1 1 0.26119700 0.75000000 0.86967500 1 K K2 1 0.45195300 0.75000000 0.60309400 1 K K3 1 0.76119700 0.25000000 0.63032500 1 K K4 1 0.23880300 0.75000000 0.36967500 1 K K5 1 0.54804700 0.25000000 0.39690600 1 K K6 1 0.27079900 0.45453300 0.17879200 1 K K7 1 0.04804700 0.75000000 0.10309400 1 K K8 1 0.77079900 0.95453300 0.32120800 1 K K9 1 0.72920100 0.95453300 0.82120800 1 K K10 1 0.27079900 0.04546700 0.17879200 1 K K11 1 0.72920100 0.54546700 0.82120800 1 K K12 1 0.00000000 0.00000000 0.00000000 1 K K13 1 0.22920100 0.45453300 0.67879200 1 K K14 1 0.22920100 0.04546700 0.67879200 1 K K15 1 0.50000000 0.00000000 0.50000000 1 K K16 1 0.95195300 0.25000000 0.89690600 1 K K17 1 0.73880300 0.25000000 0.13032500 1 K K18 1 0.50000000 0.50000000 0.50000000 1 K K19 1 0.00000000 0.50000000 0.00000000 1 As As20 1 0.74070900 0.75000000 0.45599500 1 As As21 1 0.75929100 0.75000000 0.95599500 1 As As22 1 0.23479800 0.44684400 0.84694400 1 As As23 1 0.76520200 0.94684400 0.15305600 1 As As24 1 0.26520200 0.05315600 0.34694400 1 As As25 1 0.73479800 0.55315600 0.65305600 1 As As26 1 0.73479800 0.94684400 0.65305600 1 As As27 1 0.23479800 0.05315600 0.84694400 1 As As28 1 0.25929100 0.25000000 0.54400500 1 As As29 1 0.26520200 0.44684400 0.34694400 1 As As30 1 0.76520200 0.55315600 0.15305600 1 As As31 1 0.24070900 0.25000000 0.04400500 1 Pb Pb32 1 0.97941900 0.88234600 0.54386700 1 Pb Pb33 1 0.02058100 0.11765400 0.45613300 1 Pb Pb34 1 0.93907100 0.75000000 0.69358300 1 Pb Pb35 1 0.56092900 0.75000000 0.19358300 1 Pb Pb36 1 0.97941900 0.61765400 0.54386700 1 Pb Pb37 1 0.06092900 0.25000000 0.30641700 1 Pb Pb38 1 0.02058100 0.38234600 0.45613300 1 Pb Pb39 1 0.52058100 0.88234600 0.04386700 1 Pb Pb40 1 0.47941900 0.38234600 0.95613300 1 Pb Pb41 1 0.47941900 0.11765400 0.95613300 1 Pb Pb42 1 0.52058100 0.61765400 0.04386700 1 Pb Pb43 1 0.43907100 0.25000000 0.80641700 1 " 6226,mp-6226,False,0.0,-2.3485553938275863,2004,"# generated using pymatgen data_NaSn4(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.06075409 _cell_length_b 10.06075409 _cell_length_c 10.06075435 _cell_angle_alpha 58.67374348 _cell_angle_beta 58.67374348 _cell_angle_gamma 58.67374828 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSn4(PO4)3 _chemical_formula_sum 'Na2 Sn8 P6 O24' _cell_volume 698.24812839 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.66130600 0.66130600 0.66130600 1 Na Na1 1 0.16130600 0.16130600 0.16130600 1 Sn Sn2 1 0.87528400 0.74343000 0.20886400 1 Sn Sn3 1 0.74343000 0.20886400 0.87528400 1 Sn Sn4 1 0.20886400 0.87528400 0.74343000 1 Sn Sn5 1 0.24343000 0.37528400 0.70886400 1 Sn Sn6 1 0.70886400 0.24343000 0.37528400 1 Sn Sn7 1 0.37528400 0.70886400 0.24343000 1 Sn Sn8 1 0.31043400 0.31043400 0.31043400 1 Sn Sn9 1 0.81043400 0.81043400 0.81043400 1 P P10 1 0.44960700 0.90976700 0.34929500 1 P P11 1 0.90976700 0.34929500 0.44960700 1 P P12 1 0.34929500 0.44960700 0.90976700 1 P P13 1 0.84929500 0.40976700 0.94960700 1 P P14 1 0.94960700 0.84929500 0.40976700 1 P P15 1 0.40976700 0.94960700 0.84929500 1 O O16 1 0.11871400 0.76587300 0.29563000 1 O O17 1 0.61871400 0.79563000 0.26587300 1 O O18 1 0.85464300 0.37900100 0.80955100 1 O O19 1 0.80955100 0.85464300 0.37900100 1 O O20 1 0.37900100 0.80955100 0.85464300 1 O O21 1 0.35464300 0.30955100 0.87900100 1 O O22 1 0.87900100 0.35464300 0.30955100 1 O O23 1 0.30955100 0.87900100 0.35464300 1 O O24 1 0.09404500 0.24413900 0.43602800 1 O O25 1 0.43602800 0.09404500 0.24413900 1 O O26 1 0.24413900 0.43602800 0.09404500 1 O O27 1 0.59404500 0.93602800 0.74413900 1 O O28 1 0.26587300 0.61871400 0.79563000 1 O O29 1 0.93602800 0.74413900 0.59404500 1 O O30 1 0.36940300 0.93130400 0.02851500 1 O O31 1 0.93130400 0.02851500 0.36940300 1 O O32 1 0.02851500 0.36940300 0.93130400 1 O O33 1 0.43130400 0.86940300 0.52851500 1 O O34 1 0.86940300 0.52851500 0.43130400 1 O O35 1 0.52851500 0.43130400 0.86940300 1 O O36 1 0.74413900 0.59404500 0.93602800 1 O O37 1 0.76587300 0.29563000 0.11871400 1 O O38 1 0.29563000 0.11871400 0.76587300 1 O O39 1 0.79563000 0.26587300 0.61871400 1 " 570132,mp-570132,False,0.02865418559895705,-1.1287848194097225,2004,"# generated using pymatgen data_Mg8B5IN10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.03251108 _cell_length_b 10.03251108 _cell_length_c 10.03251108 _cell_angle_alpha 124.19331863 _cell_angle_beta 111.47272984 _cell_angle_gamma 94.12626786 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg8B5IN10 _chemical_formula_sum 'Mg16 B10 I2 N20' _cell_volume 724.93105293 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.89519300 0.89519300 0.50000000 1 Mg Mg1 1 0.50000000 0.75110500 0.25110500 1 Mg Mg2 1 0.68430300 0.18430300 0.00000000 1 Mg Mg3 1 0.68430300 0.68430300 0.50000000 1 Mg Mg4 1 0.72473200 0.04594700 0.27067900 1 Mg Mg5 1 0.10480700 0.60480700 0.00000000 1 Mg Mg6 1 0.50000000 0.24889500 0.74889500 1 Mg Mg7 1 0.10480700 0.10480700 0.50000000 1 Mg Mg8 1 0.00000000 0.74889500 0.74889500 1 Mg Mg9 1 0.72473200 0.45405300 0.67878500 1 Mg Mg10 1 0.31569700 0.81569700 0.00000000 1 Mg Mg11 1 0.27526800 0.54594700 0.32121500 1 Mg Mg12 1 0.27526800 0.95405300 0.72932100 1 Mg Mg13 1 0.31569700 0.31569700 0.50000000 1 Mg Mg14 1 0.00000000 0.25110500 0.25110500 1 Mg Mg15 1 0.89519300 0.39519300 0.00000000 1 B B16 1 0.69245100 0.54429300 0.14815800 1 B B17 1 0.90329100 0.25000000 0.65329100 1 B B18 1 0.48546200 0.88585900 0.59960300 1 B B19 1 0.78625500 0.38585900 0.40039700 1 B B20 1 0.30754900 0.45570700 0.85184200 1 B B21 1 0.09670900 0.75000000 0.34670900 1 B B22 1 0.89613500 0.04429300 0.85184200 1 B B23 1 0.51453800 0.11414100 0.40039700 1 B B24 1 0.21374500 0.61414100 0.59960300 1 B B25 1 0.10386500 0.95570700 0.14815800 1 I I26 1 0.34753700 0.25000000 0.09753700 1 I I27 1 0.65246300 0.75000000 0.90246300 1 N N28 1 0.21259300 0.47198500 0.45399000 1 N N29 1 0.48200500 0.02801500 0.74060800 1 N N30 1 0.69320600 0.40081700 0.00750600 1 N N31 1 0.78740700 0.52801500 0.54601000 1 N N32 1 0.30679400 0.31430000 0.70761100 1 N N33 1 0.30679400 0.59918300 0.99249400 1 N N34 1 0.48200500 0.74139700 0.45399000 1 N N35 1 0.51799500 0.97198500 0.25939200 1 N N36 1 0.90071800 0.39269700 0.79341500 1 N N37 1 0.21259300 0.75860300 0.74060800 1 N N38 1 0.78740700 0.24139700 0.25939200 1 N N39 1 0.89331100 0.18570000 0.99249400 1 N N40 1 0.10668900 0.09918300 0.29238900 1 N N41 1 0.89331100 0.90081700 0.70761100 1 N N42 1 0.09928200 0.89269700 0.49197900 1 N N43 1 0.10668900 0.81430000 0.00750600 1 N N44 1 0.90071800 0.10730300 0.50802100 1 N N45 1 0.69320600 0.68570000 0.29238900 1 N N46 1 0.51799500 0.25860300 0.54601000 1 N N47 1 0.09928200 0.60730300 0.20658500 1 " 560285,mp-560285,False,0.419220523625345,-1.8657856725641033,2004,"# generated using pymatgen data_Sr2GdCoCu2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.46325139 _cell_length_b 5.53272347 _cell_length_c 12.15646205 _cell_angle_alpha 103.16066498 _cell_angle_beta 102.98706165 _cell_angle_gamma 89.99240400 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2GdCoCu2O7 _chemical_formula_sum 'Sr4 Gd2 Co2 Cu4 O14' _cell_volume 348.14147018 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.84960000 0.83589200 0.69503100 1 Sr Sr1 1 0.15479500 0.16406400 0.30521400 1 Sr Sr2 1 0.34947900 0.35890200 0.69479600 1 Sr Sr3 1 0.65466900 0.64084300 0.30498700 1 Gd Gd4 1 0.50229500 0.50017600 0.99991800 1 Gd Gd5 1 0.00233800 0.00020400 0.00004300 1 Co Co6 1 0.72026700 0.18790800 0.50000400 1 Co Co7 1 0.21902500 0.81154300 0.50002300 1 Cu Cu8 1 0.93060100 0.42744900 0.85518900 1 Cu Cu9 1 0.43050100 0.92781600 0.85508000 1 Cu Cu10 1 0.07553800 0.57285300 0.14488400 1 Cu Cu11 1 0.57551500 0.07229600 0.14475000 1 O O12 1 0.68723300 0.18329300 0.86739500 1 O O13 1 0.31459400 0.31097700 0.12637200 1 O O14 1 0.81967900 0.81700100 0.13219600 1 O O15 1 0.19876100 0.63606200 0.35138500 1 O O16 1 0.84950300 0.36399300 0.64835200 1 O O17 1 0.18812900 0.68934400 0.87393500 1 O O18 1 0.18751300 0.18445400 0.86781900 1 O O19 1 0.87005900 0.87064800 0.50000800 1 O O20 1 0.68794100 0.68473700 0.87361100 1 O O21 1 0.37149600 0.12760700 0.50001000 1 O O22 1 0.81408700 0.31537500 0.12608500 1 O O23 1 0.70113400 0.21551800 0.35161300 1 O O24 1 0.32020000 0.81622800 0.13261600 1 O O25 1 0.34724900 0.78481600 0.64868500 1 " 569531,mp-569531,False,0.005204863333333254,-1.5330951512499997,2004,"# generated using pymatgen data_Rb2CuBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46107400 _cell_length_b 13.33082300 _cell_length_c 13.82245800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2CuBr3 _chemical_formula_sum 'Rb8 Cu4 Br12' _cell_volume 822.01864529 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.98725400 0.82429400 1 Rb Rb1 1 0.25000000 0.01274600 0.17570600 1 Rb Rb2 1 0.75000000 0.82629300 0.47618600 1 Rb Rb3 1 0.25000000 0.17370700 0.52381400 1 Rb Rb4 1 0.75000000 0.48725400 0.67570600 1 Rb Rb5 1 0.25000000 0.67370700 0.97618600 1 Rb Rb6 1 0.75000000 0.32629300 0.02381400 1 Rb Rb7 1 0.25000000 0.51274600 0.32429400 1 Cu Cu8 1 0.25000000 0.75542300 0.68947700 1 Cu Cu9 1 0.25000000 0.25542300 0.81052300 1 Cu Cu10 1 0.75000000 0.24457700 0.31052300 1 Cu Cu11 1 0.75000000 0.74457700 0.18947700 1 Br Br12 1 0.75000000 0.22665200 0.72033600 1 Br Br13 1 0.25000000 0.27334800 0.22033600 1 Br Br14 1 0.25000000 0.43376600 0.86050200 1 Br Br15 1 0.75000000 0.36235000 0.44765000 1 Br Br16 1 0.25000000 0.77334800 0.27966400 1 Br Br17 1 0.75000000 0.56623400 0.13949800 1 Br Br18 1 0.75000000 0.06623400 0.36050200 1 Br Br19 1 0.25000000 0.93376600 0.63949800 1 Br Br20 1 0.75000000 0.72665200 0.77966400 1 Br Br21 1 0.25000000 0.13765000 0.94765000 1 Br Br22 1 0.75000000 0.86235000 0.05235000 1 Br Br23 1 0.25000000 0.63765000 0.55235000 1 " 555990,mp-555990,False,0.019758546874999894,-3.460612278515624,2004,"# generated using pymatgen data_Er2SiSO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.19519934 _cell_length_b 8.19519934 _cell_length_c 6.85532600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 98.20032348 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2SiSO4 _chemical_formula_sum 'Er8 Si4 S4 O16' _cell_volume 455.70503063 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.67136100 0.32863900 0.02306500 1 Er Er1 1 0.81047100 0.68952900 0.75000000 1 Er Er2 1 0.17136100 0.82863900 0.47693500 1 Er Er3 1 0.18952900 0.31047100 0.25000000 1 Er Er4 1 0.68952900 0.81047100 0.25000000 1 Er Er5 1 0.82863900 0.17136100 0.52306500 1 Er Er6 1 0.32863900 0.67136100 0.97693500 1 Er Er7 1 0.31047100 0.18952900 0.75000000 1 Si Si8 1 0.56386400 0.93613600 0.75000000 1 Si Si9 1 0.43613600 0.06386400 0.25000000 1 Si Si10 1 0.06386400 0.43613600 0.75000000 1 Si Si11 1 0.93613600 0.56386400 0.25000000 1 S S12 1 0.49089600 0.50910400 0.25288300 1 S S13 1 0.00910400 0.99089600 0.75288300 1 S S14 1 0.99089600 0.00910400 0.24711700 1 S S15 1 0.50910400 0.49089600 0.74711700 1 O O16 1 0.39041400 0.86283800 0.23561200 1 O O17 1 0.86283800 0.39041400 0.76438800 1 O O18 1 0.83059800 0.61873300 0.06395100 1 O O19 1 0.88126700 0.66940200 0.43604900 1 O O20 1 0.13716200 0.60958600 0.23561200 1 O O21 1 0.89041400 0.36283800 0.26438800 1 O O22 1 0.33059800 0.11873300 0.43604900 1 O O23 1 0.63716200 0.10958600 0.26438800 1 O O24 1 0.60958600 0.13716200 0.76438800 1 O O25 1 0.38126700 0.16940200 0.06395100 1 O O26 1 0.10958600 0.63716200 0.73561200 1 O O27 1 0.16940200 0.38126700 0.93604900 1 O O28 1 0.11873300 0.33059800 0.56395100 1 O O29 1 0.36283800 0.89041400 0.73561200 1 O O30 1 0.61873300 0.83059800 0.93604900 1 O O31 1 0.66940200 0.88126700 0.56395100 1 " 1203590,mp-1203590,False,0.13645630348684,-2.6518088281578938,2004,"# generated using pymatgen data_Ho(BO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.49919555 _cell_length_b 8.49919555 _cell_length_c 8.49919624 _cell_angle_alpha 59.90925600 _cell_angle_beta 59.90925600 _cell_angle_gamma 59.90926045 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho(BO2)6 _chemical_formula_sum 'Ho2 B12 O24' _cell_volume 433.23503705 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.49993700 0.49993700 0.49993700 1 Ho Ho1 1 0.99993700 0.99993700 0.99993700 1 B B2 1 0.78612400 0.08860700 0.37194800 1 B B3 1 0.37194800 0.78612400 0.08860700 1 B B4 1 0.08860700 0.37194800 0.78612400 1 B B5 1 0.87194800 0.58860700 0.28612400 1 B B6 1 0.28612400 0.87194800 0.58860700 1 B B7 1 0.58860700 0.28612400 0.87194800 1 B B8 1 0.88384200 0.39386000 0.61577600 1 B B9 1 0.61577600 0.88384200 0.39386000 1 B B10 1 0.39386000 0.61577600 0.88384200 1 B B11 1 0.11577600 0.89386000 0.38384200 1 B B12 1 0.38384200 0.11577600 0.89386000 1 B B13 1 0.89386000 0.38384200 0.11577600 1 O O14 1 0.18965300 0.49181500 0.60755300 1 O O15 1 0.60755300 0.18965300 0.49181500 1 O O16 1 0.49181500 0.60755300 0.18965300 1 O O17 1 0.10755300 0.99181500 0.68965300 1 O O18 1 0.68965300 0.10755300 0.99181500 1 O O19 1 0.99181500 0.68965300 0.10755300 1 O O20 1 0.76142900 0.95356800 0.32918400 1 O O21 1 0.32918400 0.76142900 0.95356800 1 O O22 1 0.95356800 0.32918400 0.76142900 1 O O23 1 0.82918400 0.45356800 0.26142900 1 O O24 1 0.26142900 0.82918400 0.45356800 1 O O25 1 0.45356800 0.26142900 0.82918400 1 O O26 1 0.66847000 0.71875700 0.35755600 1 O O27 1 0.35755600 0.66847000 0.71875700 1 O O28 1 0.71875700 0.35755600 0.66847000 1 O O29 1 0.85755600 0.21875700 0.16847000 1 O O30 1 0.16847000 0.85755600 0.21875700 1 O O31 1 0.21875700 0.16847000 0.85755600 1 O O32 1 0.92878000 0.99189000 0.46565100 1 O O33 1 0.46565100 0.92878000 0.99189000 1 O O34 1 0.99189000 0.46565100 0.92878000 1 O O35 1 0.96565100 0.49189000 0.42878000 1 O O36 1 0.42878000 0.96565100 0.49189000 1 O O37 1 0.49189000 0.42878000 0.96565100 1 " 569670,mp-569670,False,0.10520101666666726,-1.5121463133333333,2004,"# generated using pymatgen data_LaNdI4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96332628 _cell_length_b 8.96332628 _cell_length_c 7.86212897 _cell_angle_alpha 68.29054087 _cell_angle_beta 68.29054087 _cell_angle_gamma 109.86119110 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaNdI4 _chemical_formula_sum 'La2 Nd2 I8' _cell_volume 454.59336725 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.48850900 0.51149100 0.25000000 1 La La1 1 0.51149100 0.48850900 0.75000000 1 Nd Nd2 1 0.86958000 0.13042000 0.75000000 1 Nd Nd3 1 0.13042000 0.86958000 0.25000000 1 I I4 1 0.18680600 0.55774900 0.59454100 1 I I5 1 0.81319400 0.44225100 0.40545900 1 I I6 1 0.55774900 0.18680600 0.09454100 1 I I7 1 0.87248600 0.75306400 0.75598000 1 I I8 1 0.44225100 0.81319400 0.90545900 1 I I9 1 0.12751400 0.24693600 0.24402000 1 I I10 1 0.24693600 0.12751400 0.74402000 1 I I11 1 0.75306400 0.87248600 0.25598000 1 " 7247,mp-7247,False,0.0,-0.2598040758333327,2004,"# generated using pymatgen data_CeZn3Cu2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.22695318 _cell_length_b 5.22695318 _cell_length_c 4.22436800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99998960 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeZn3Cu2 _chemical_formula_sum 'Ce1 Zn3 Cu2' _cell_volume 99.95157478 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00000000 0.00000000 0.00000000 1 Zn Zn1 1 0.00000000 0.50000000 0.50000000 1 Zn Zn2 1 0.50000000 0.00000000 0.50000000 1 Zn Zn3 1 0.50000000 0.50000000 0.50000000 1 Cu Cu4 1 0.66666700 0.33333300 0.00000000 1 Cu Cu5 1 0.33333300 0.66666700 0.00000000 1 " 560825,mp-560825,False,0.07353498315789508,-2.9368690859437394,2004,"# generated using pymatgen data_Ba2La2Mn(WO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79976097 _cell_length_b 10.04548219 _cell_length_c 9.83887753 _cell_angle_alpha 99.79748790 _cell_angle_beta 72.85823662 _cell_angle_gamma 89.99999537 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2La2Mn(WO6)2 _chemical_formula_sum 'Ba4 La4 Mn2 W4 O24' _cell_volume 539.00798738 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.29786000 0.56738000 0.40428000 1 Ba Ba1 1 0.79786000 0.06738000 0.40428000 1 Ba Ba2 1 0.20214000 0.93262000 0.59572000 1 Ba Ba3 1 0.70214000 0.43262000 0.59572000 1 La La4 1 0.06030400 0.64656500 0.87939200 1 La La5 1 0.56030400 0.14656500 0.87939200 1 La La6 1 0.43969600 0.85343500 0.12060800 1 La La7 1 0.93969600 0.35343500 0.12060800 1 Mn Mn8 1 0.50000000 0.50000000 0.00000000 1 Mn Mn9 1 0.00000000 0.00000000 0.00000000 1 W W10 1 0.37227100 0.20924300 0.25545800 1 W W11 1 0.62772900 0.79075700 0.74454200 1 W W12 1 0.87227100 0.70924300 0.25545800 1 W W13 1 0.12772900 0.29075700 0.74454200 1 O O14 1 0.42636000 0.69140000 0.64784100 1 O O15 1 0.92636000 0.19140000 0.64784100 1 O O16 1 0.07364000 0.80860000 0.35215900 1 O O17 1 0.57364000 0.30860000 0.35215900 1 O O18 1 0.67607900 0.94112000 0.64784100 1 O O19 1 0.17607900 0.44112000 0.64784100 1 O O20 1 0.92579900 0.69140000 0.64784100 1 O O21 1 0.42579900 0.19140000 0.64784100 1 O O22 1 0.82392100 0.55888000 0.35215900 1 O O23 1 0.32392100 0.05888000 0.35215900 1 O O24 1 0.57420100 0.80860000 0.35215900 1 O O25 1 0.07420100 0.30860000 0.35215900 1 O O26 1 0.32975900 0.89008000 0.88547700 1 O O27 1 0.82975900 0.39008000 0.88547700 1 O O28 1 0.78476400 0.89008000 0.88547700 1 O O29 1 0.28476400 0.39008000 0.88547700 1 O O30 1 0.94273900 0.83742200 0.11452300 1 O O31 1 0.44273900 0.33742200 0.11452300 1 O O32 1 0.71523600 0.60992000 0.11452300 1 O O33 1 0.21523600 0.10992000 0.11452300 1 O O34 1 0.17024100 0.60992000 0.11452300 1 O O35 1 0.67024100 0.10992000 0.11452300 1 O O36 1 0.55726100 0.66257800 0.88547700 1 O O37 1 0.05726100 0.16257800 0.88547700 1 " 510531,mp-510531,False,0.007520973125000552,-2.181039566527778,2004,"# generated using pymatgen data_EuTl(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.36941600 _cell_length_b 6.36941600 _cell_length_c 9.63802400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuTl(MoO4)2 _chemical_formula_sum 'Eu2 Tl2 Mo4 O16' _cell_volume 391.00943089 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.00000000 0.00000000 0.50000000 1 Eu Eu1 1 0.50000000 0.50000000 0.00000000 1 Tl Tl2 1 0.00000000 0.00000000 0.00000000 1 Tl Tl3 1 0.50000000 0.50000000 0.50000000 1 Mo Mo4 1 0.00000000 0.50000000 0.75000000 1 Mo Mo5 1 0.50000000 0.00000000 0.75000000 1 Mo Mo6 1 0.00000000 0.50000000 0.25000000 1 Mo Mo7 1 0.50000000 0.00000000 0.25000000 1 O O8 1 0.89084900 0.30113500 0.63857500 1 O O9 1 0.69886500 0.89084900 0.63857500 1 O O10 1 0.30113500 0.10915100 0.63857500 1 O O11 1 0.89084900 0.69886500 0.36142500 1 O O12 1 0.10915100 0.30113500 0.36142500 1 O O13 1 0.10915100 0.69886500 0.63857500 1 O O14 1 0.30113500 0.89084900 0.36142500 1 O O15 1 0.69886500 0.10915100 0.36142500 1 O O16 1 0.60915100 0.19886500 0.86142500 1 O O17 1 0.80113500 0.60915100 0.86142500 1 O O18 1 0.19886500 0.39084900 0.86142500 1 O O19 1 0.60915100 0.80113500 0.13857500 1 O O20 1 0.39084900 0.19886500 0.13857500 1 O O21 1 0.39084900 0.80113500 0.86142500 1 O O22 1 0.19886500 0.60915100 0.13857500 1 O O23 1 0.80113500 0.39084900 0.13857500 1 " 1205121,mp-1205121,False,0.0,-0.36342117084051706,2004,"# generated using pymatgen data_CsBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.89202700 _cell_length_b 14.70800200 _cell_length_c 15.65671788 _cell_angle_alpha 66.81948122 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsBi _chemical_formula_sum 'Cs16 Bi16' _cell_volume 1670.65083670 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.62711500 0.36425500 0.12160000 1 Cs Cs1 1 0.12711500 0.13574500 0.87840000 1 Cs Cs2 1 0.37288500 0.63574500 0.87840000 1 Cs Cs3 1 0.87288500 0.86425500 0.12160000 1 Cs Cs4 1 0.80063200 0.46714900 0.39544800 1 Cs Cs5 1 0.30063200 0.03285100 0.60455200 1 Cs Cs6 1 0.19936800 0.53285100 0.60455200 1 Cs Cs7 1 0.69936800 0.96714900 0.39544800 1 Cs Cs8 1 0.57478500 0.31151500 0.65875100 1 Cs Cs9 1 0.07478500 0.18848500 0.34124900 1 Cs Cs10 1 0.42521500 0.68848500 0.34124900 1 Cs Cs11 1 0.92521500 0.81151600 0.65875100 1 Cs Cs12 1 0.86536100 0.44748400 0.84715200 1 Cs Cs13 1 0.36536100 0.05251600 0.15284800 1 Cs Cs14 1 0.13463900 0.55251600 0.15284800 1 Cs Cs15 1 0.63463900 0.94748400 0.84715200 1 Bi Bi16 1 0.14698300 0.31596100 0.06375700 1 Bi Bi17 1 0.64698300 0.18403900 0.93624300 1 Bi Bi18 1 0.85301700 0.68403900 0.93624300 1 Bi Bi19 1 0.35301700 0.81596100 0.06375700 1 Bi Bi20 1 0.88743800 0.14887200 0.09939400 1 Bi Bi21 1 0.38743800 0.35112800 0.90060600 1 Bi Bi22 1 0.11256200 0.85112800 0.90060600 1 Bi Bi23 1 0.61256200 0.64887200 0.09939400 1 Bi Bi24 1 0.56129700 0.23067500 0.40365800 1 Bi Bi25 1 0.06129700 0.26932500 0.59634200 1 Bi Bi26 1 0.43870300 0.76932500 0.59634200 1 Bi Bi27 1 0.93870300 0.73067500 0.40365800 1 Bi Bi28 1 0.79763100 0.12724800 0.56945700 1 Bi Bi29 1 0.29763100 0.37275200 0.43054300 1 Bi Bi30 1 0.20236900 0.87275200 0.43054300 1 Bi Bi31 1 0.70236900 0.62724800 0.56945700 1 " 550206,mp-550206,False,0.006749411666667093,-1.0740495566666677,2004,"# generated using pymatgen data_CoO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 2.82034650 _cell_length_b 10.22308554 _cell_length_c 4.94034351 _cell_angle_alpha 80.40981511 _cell_angle_beta 89.98149728 _cell_angle_gamma 90.31461126 _symmetry_Int_Tables_number 1 _chemical_formula_structural CoO2 _chemical_formula_sum 'Co2 O4' _cell_volume 140.45023406 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Co Co0 1 0.99717300 0.99327400 0.00317100 1 Co Co1 1 0.49717400 0.99327400 0.50316900 1 O O2 1 0.99937100 0.08670900 0.63846500 1 O O3 1 0.49939600 0.08665300 0.13857500 1 O O4 1 0.99495400 0.90001700 0.36786500 1 O O5 1 0.49493100 0.90007300 0.86775500 1 " 555888,mp-555888,False,0.21117022647727257,-1.719698363465909,2004,"# generated using pymatgen data_C2S(OF)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.63548400 _cell_length_b 9.17435100 _cell_length_c 11.30548623 _cell_angle_alpha 74.77574711 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural C2S(OF)4 _chemical_formula_sum 'C8 S4 O16 F16' _cell_volume 664.08237141 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.38074300 0.25855000 0.16236200 1 C C1 1 0.27292700 0.33839300 0.56978900 1 C C2 1 0.61925700 0.74145000 0.83763800 1 C C3 1 0.22707300 0.83839300 0.56978900 1 C C4 1 0.11925700 0.75855000 0.16236200 1 C C5 1 0.72707300 0.66160700 0.43021100 1 C C6 1 0.88074300 0.24145000 0.83763800 1 C C7 1 0.77292700 0.16160700 0.43021100 1 S S8 1 0.38380600 0.67469500 0.77309500 1 S S9 1 0.61619400 0.32530500 0.22690500 1 S S10 1 0.11619400 0.17469500 0.77309500 1 S S11 1 0.88380600 0.82530500 0.22690500 1 O O12 1 0.06519400 0.04610400 0.73019800 1 O O13 1 0.62320600 0.17090800 0.34587900 1 O O14 1 0.09428800 0.75067900 0.56901000 1 O O15 1 0.93480600 0.95389600 0.26980200 1 O O16 1 0.37679400 0.82909200 0.65412100 1 O O17 1 0.56519400 0.45389600 0.26980200 1 O O18 1 0.71877300 0.82250300 0.14649700 1 O O19 1 0.21877300 0.67749700 0.85350300 1 O O20 1 0.90571200 0.24932100 0.43099000 1 O O21 1 0.12320600 0.32909200 0.65412100 1 O O22 1 0.28122700 0.17749700 0.85350300 1 O O23 1 0.40571200 0.25067900 0.56901000 1 O O24 1 0.87679400 0.67090800 0.34587900 1 O O25 1 0.43480600 0.54610400 0.73019800 1 O O26 1 0.59428800 0.74932100 0.43099000 1 O O27 1 0.78122700 0.32250300 0.14649700 1 F F28 1 0.16180100 0.86563700 0.05855900 1 F F29 1 0.25495200 0.96892600 0.48448700 1 F F30 1 0.74504800 0.03107400 0.51551300 1 F F31 1 0.75495200 0.53107400 0.51551300 1 F F32 1 0.08516100 0.62616200 0.13671100 1 F F33 1 0.83819900 0.13436300 0.94144100 1 F F34 1 0.24504800 0.46892600 0.48448700 1 F F35 1 0.33819900 0.36563700 0.05855900 1 F F36 1 0.22885000 0.24607000 0.24208300 1 F F37 1 0.58516100 0.87383800 0.86328900 1 F F38 1 0.77115000 0.75393000 0.75791700 1 F F39 1 0.91483900 0.37383800 0.86328900 1 F F40 1 0.66180100 0.63436300 0.94144100 1 F F41 1 0.27115000 0.74607000 0.24208300 1 F F42 1 0.72885000 0.25393000 0.75791700 1 F F43 1 0.41483900 0.12616200 0.13671100 1 " 556443,mp-556443,False,0.0,-2.509369428333333,2004,"# generated using pymatgen data_Ba5Ru2Cl2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.92206771 _cell_length_b 5.92206771 _cell_length_c 25.21492500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999680 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Ru2Cl2O9 _chemical_formula_sum 'Ba10 Ru4 Cl4 O18' _cell_volume 765.83474188 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.82894300 1 Ba Ba1 1 0.33333300 0.66666700 0.17105700 1 Ba Ba2 1 0.33333300 0.66666700 0.58177900 1 Ba Ba3 1 0.33333300 0.66666700 0.32894300 1 Ba Ba4 1 0.33333300 0.66666700 0.91822100 1 Ba Ba5 1 0.66666700 0.33333300 0.08177900 1 Ba Ba6 1 0.66666700 0.33333300 0.41822100 1 Ba Ba7 1 0.66666700 0.33333300 0.67105700 1 Ba Ba8 1 0.66666700 0.33333300 0.25000000 1 Ba Ba9 1 0.33333300 0.66666700 0.75000000 1 Ru Ru10 1 0.00000000 0.00000000 0.80665700 1 Ru Ru11 1 0.00000000 0.00000000 0.30665700 1 Ru Ru12 1 0.00000000 0.00000000 0.19334300 1 Ru Ru13 1 0.00000000 0.00000000 0.69334300 1 Cl Cl14 1 0.66666700 0.33333300 0.54600200 1 Cl Cl15 1 0.33333300 0.66666700 0.45399800 1 Cl Cl16 1 0.33333300 0.66666700 0.04600200 1 Cl Cl17 1 0.66666700 0.33333300 0.95399800 1 O O18 1 0.15097200 0.30194300 0.25000000 1 O O19 1 0.16001800 0.83998200 0.84473800 1 O O20 1 0.83998200 0.16001800 0.15526200 1 O O21 1 0.83998200 0.67996300 0.15526200 1 O O22 1 0.16001800 0.32003700 0.84473800 1 O O23 1 0.83998200 0.67996300 0.34473800 1 O O24 1 0.69805700 0.84902800 0.25000000 1 O O25 1 0.84902800 0.15097200 0.75000000 1 O O26 1 0.67996300 0.83998200 0.65526200 1 O O27 1 0.32003700 0.16001800 0.34473800 1 O O28 1 0.84902800 0.69805700 0.75000000 1 O O29 1 0.83998200 0.16001800 0.34473800 1 O O30 1 0.67996300 0.83998200 0.84473800 1 O O31 1 0.16001800 0.32003700 0.65526200 1 O O32 1 0.16001800 0.83998200 0.65526200 1 O O33 1 0.30194300 0.15097200 0.75000000 1 O O34 1 0.15097200 0.84902800 0.25000000 1 O O35 1 0.32003700 0.16001800 0.15526200 1 " 561472,mp-561472,False,0.0,-1.8911653136904765,2004,"# generated using pymatgen data_Hg2PO3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.02679102 _cell_length_b 9.02679102 _cell_length_c 9.02679102 _cell_angle_alpha 121.27639100 _cell_angle_beta 115.62858838 _cell_angle_gamma 92.76831078 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg2PO3F _chemical_formula_sum 'Hg8 P4 O12 F4' _cell_volume 530.06878056 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.30647100 0.88068000 0.98230100 1 Hg Hg1 1 0.69352900 0.67583100 0.57421000 1 Hg Hg2 1 0.30647100 0.32416900 0.42579000 1 Hg Hg3 1 0.89837900 0.38068000 0.07421000 1 Hg Hg4 1 0.89837900 0.82416900 0.51769900 1 Hg Hg5 1 0.10162100 0.17583100 0.48230100 1 Hg Hg6 1 0.10162100 0.61932000 0.92579000 1 Hg Hg7 1 0.69352900 0.11932000 0.01769900 1 P P8 1 0.69290400 0.24158700 0.45131700 1 P P9 1 0.20972900 0.25841300 0.95131700 1 P P10 1 0.30709600 0.75841300 0.54868300 1 P P11 1 0.79027100 0.74158700 0.04868300 1 O O12 1 0.60134000 0.09209300 0.21809200 1 O O13 1 0.11002700 0.66878000 0.44124600 1 O O14 1 0.60134000 0.38324800 0.50924800 1 O O15 1 0.39866000 0.61675200 0.49075200 1 O O16 1 0.77246600 0.83122000 0.94124600 1 O O17 1 0.22753400 0.16878000 0.05875400 1 O O18 1 0.39866000 0.90790700 0.78190800 1 O O19 1 0.12600000 0.40790700 0.00924800 1 O O20 1 0.87400000 0.59209300 0.99075200 1 O O21 1 0.87400000 0.88324800 0.28190800 1 O O22 1 0.12600000 0.11675200 0.71809200 1 O O23 1 0.88997300 0.33122000 0.55875400 1 F F24 1 0.59668800 0.62994000 0.96674800 1 F F25 1 0.33680800 0.87006000 0.46674800 1 F F26 1 0.40331200 0.37006000 0.03325200 1 F F27 1 0.66319200 0.12994000 0.53325200 1 " 510450,mp-510450,False,0.0,-1.7005801367567568,2004,"# generated using pymatgen data_Fe7(AsO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69731700 _cell_length_b 8.23442865 _cell_length_c 9.83169523 _cell_angle_alpha 104.84280207 _cell_angle_beta 107.78626534 _cell_angle_gamma 101.82935067 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe7(AsO4)6 _chemical_formula_sum 'Fe7 As6 O24' _cell_volume 474.84240922 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.04586700 0.21876800 0.02442900 1 Fe Fe1 1 0.95413300 0.78123200 0.97557100 1 Fe Fe2 1 0.27995500 0.30404100 0.78918400 1 Fe Fe3 1 0.72004500 0.69595900 0.21081600 1 Fe Fe4 1 0.62049600 0.04608700 0.38954000 1 Fe Fe5 1 0.37950400 0.95391300 0.61046000 1 Fe Fe6 1 0.00000000 0.50000000 0.50000000 1 As As7 1 0.09947900 0.09947100 0.33437900 1 As As8 1 0.90052100 0.90052900 0.66562100 1 As As9 1 0.22771400 0.65143400 0.26940400 1 As As10 1 0.77228600 0.34856600 0.73059600 1 As As11 1 0.60462400 0.26803900 0.12888900 1 As As12 1 0.39537600 0.73196100 0.87111100 1 O O13 1 0.00633800 0.69589300 0.15454500 1 O O14 1 0.99366200 0.30410700 0.84545500 1 O O15 1 0.06894700 0.04865100 0.14474200 1 O O16 1 0.93105300 0.95134900 0.85525800 1 O O17 1 0.12895700 0.03476600 0.65522500 1 O O18 1 0.87104300 0.96523400 0.34477500 1 O O19 1 0.13741700 0.31103300 0.42702600 1 O O20 1 0.86258300 0.68896700 0.57297400 1 O O21 1 0.21160400 0.43742400 0.19754900 1 O O22 1 0.78839600 0.56257600 0.80245100 1 O O23 1 0.22138100 0.70241600 0.45106700 1 O O24 1 0.77861900 0.29758400 0.54893300 1 O O25 1 0.32337700 0.03216800 0.41786900 1 O O26 1 0.67662300 0.96783200 0.58213100 1 O O27 1 0.52581800 0.22417100 0.72360500 1 O O28 1 0.47418200 0.77582900 0.27639500 1 O O29 1 0.55482000 0.12502900 0.22113000 1 O O30 1 0.44518000 0.87497100 0.77887000 1 O O31 1 0.64549300 0.74454200 0.00195600 1 O O32 1 0.35450700 0.25545800 0.99804400 1 O O33 1 0.73810000 0.47601800 0.26430200 1 O O34 1 0.26190000 0.52398200 0.73569800 1 O O35 1 0.75723700 0.21403600 0.02466400 1 O O36 1 0.24276300 0.78596400 0.97533600 1 " 556440,mp-556440,False,0.0,-3.2508376440000006,2004,"# generated using pymatgen data_CaZr4(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.21760882 _cell_length_b 9.21760882 _cell_length_c 9.21760850 _cell_angle_alpha 58.06164869 _cell_angle_beta 58.06164869 _cell_angle_gamma 58.06164902 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaZr4(PO4)6 _chemical_formula_sum 'Ca1 Zr4 P6 O24' _cell_volume 529.16826381 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.50000000 0.50000000 0.50000000 1 Zr Zr1 1 0.35122600 0.35122600 0.35122600 1 Zr Zr2 1 0.86048400 0.86048400 0.86048400 1 Zr Zr3 1 0.64877400 0.64877400 0.64877400 1 Zr Zr4 1 0.13951600 0.13951600 0.13951600 1 P P5 1 0.04602600 0.46929800 0.74301100 1 P P6 1 0.74301100 0.04602600 0.46929800 1 P P7 1 0.53070200 0.25698900 0.95397400 1 P P8 1 0.46929800 0.74301100 0.04602600 1 P P9 1 0.95397400 0.53070200 0.25698900 1 P P10 1 0.25698900 0.95397400 0.53070200 1 O O11 1 0.30932100 0.10765600 0.49446500 1 O O12 1 0.23342300 0.42991100 0.58692000 1 O O13 1 0.57008900 0.41308000 0.76657800 1 O O14 1 0.94817100 0.69809100 0.08228900 1 O O15 1 0.91771100 0.05182900 0.30190900 1 O O16 1 0.69809100 0.08228900 0.94817100 1 O O17 1 0.10765600 0.49446500 0.30932100 1 O O18 1 0.36191500 0.23420100 0.98552700 1 O O19 1 0.30190900 0.91771100 0.05182900 1 O O20 1 0.89234400 0.50553500 0.69067900 1 O O21 1 0.05182900 0.30190900 0.91771100 1 O O22 1 0.58692000 0.23342300 0.42991100 1 O O23 1 0.08228900 0.94817100 0.69809100 1 O O24 1 0.50553500 0.69067900 0.89234400 1 O O25 1 0.01447300 0.63808500 0.76579900 1 O O26 1 0.41308000 0.76657800 0.57008900 1 O O27 1 0.63808500 0.76579900 0.01447300 1 O O28 1 0.98552700 0.36191500 0.23420100 1 O O29 1 0.69067900 0.89234400 0.50553500 1 O O30 1 0.76579900 0.01447300 0.63808500 1 O O31 1 0.42991100 0.58692000 0.23342300 1 O O32 1 0.23420100 0.98552700 0.36191500 1 O O33 1 0.49446500 0.30932100 0.10765600 1 O O34 1 0.76657800 0.57008900 0.41308000 1 " 510370,mp-510370,False,0.0,-3.045723551159004,2004,"# generated using pymatgen data_CsAlCuF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19280900 _cell_length_b 7.20399600 _cell_length_c 10.31484100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAlCuF6 _chemical_formula_sum 'Cs4 Al4 Cu4 F24' _cell_volume 534.48377844 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.48475500 0.25000000 0.12868700 1 Cs Cs1 1 0.98475500 0.25000000 0.37131300 1 Cs Cs2 1 0.51524500 0.75000000 0.87131300 1 Cs Cs3 1 0.01524500 0.75000000 0.62868700 1 Al Al4 1 0.00000000 0.00000000 0.00000000 1 Al Al5 1 0.50000000 0.50000000 0.50000000 1 Al Al6 1 0.00000000 0.50000000 0.00000000 1 Al Al7 1 0.50000000 0.00000000 0.50000000 1 Cu Cu8 1 0.27350900 0.25000000 0.75842200 1 Cu Cu9 1 0.77350900 0.25000000 0.74157800 1 Cu Cu10 1 0.72649100 0.75000000 0.24157800 1 Cu Cu11 1 0.22649100 0.75000000 0.25842200 1 F F12 1 0.02860100 0.25000000 0.67523000 1 F F13 1 0.52860100 0.25000000 0.82477000 1 F F14 1 0.97139900 0.75000000 0.32477000 1 F F15 1 0.47139900 0.75000000 0.17523000 1 F F16 1 0.47759200 0.25000000 0.45830500 1 F F17 1 0.97759200 0.25000000 0.04169500 1 F F18 1 0.52240800 0.75000000 0.54169500 1 F F19 1 0.02240800 0.75000000 0.95830500 1 F F20 1 0.15358300 0.97221900 0.13812100 1 F F21 1 0.65358300 0.52778100 0.36187900 1 F F22 1 0.84641700 0.47221900 0.86187900 1 F F23 1 0.34641700 0.02778100 0.63812100 1 F F24 1 0.84641700 0.02778100 0.86187900 1 F F25 1 0.34641700 0.47221900 0.63812100 1 F F26 1 0.15358300 0.52778100 0.13812100 1 F F27 1 0.65358300 0.97221900 0.36187900 1 F F28 1 0.20179700 0.04737900 0.89854600 1 F F29 1 0.70179700 0.45262100 0.60145400 1 F F30 1 0.79820300 0.54737900 0.10145400 1 F F31 1 0.29820300 0.95262100 0.39854600 1 F F32 1 0.79820300 0.95262100 0.10145400 1 F F33 1 0.29820300 0.54737900 0.39854600 1 F F34 1 0.20179700 0.45262100 0.89854600 1 F F35 1 0.70179700 0.04737900 0.60145400 1 " 510369,mp-510369,False,0.0,-1.0331222083333331,2004,"# generated using pymatgen data_Ce5Pb3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.41045137 _cell_length_b 9.41045137 _cell_length_c 9.41045137 _cell_angle_alpha 125.61990336 _cell_angle_beta 125.61990336 _cell_angle_gamma 80.51375760 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce5Pb3O _chemical_formula_sum 'Ce10 Pb6 O2' _cell_volume 531.16437289 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.00221100 0.19316100 0.50000000 1 Ce Ce1 1 0.80683900 0.30683900 0.80905000 1 Ce Ce2 1 0.50221100 0.00221100 0.80905000 1 Ce Ce3 1 0.49778900 0.99778900 0.19095000 1 Ce Ce4 1 0.99778900 0.80683900 0.50000000 1 Ce Ce5 1 0.50000000 0.50000000 0.00000000 1 Ce Ce6 1 0.19316100 0.69316100 0.19095000 1 Ce Ce7 1 0.69316100 0.50221100 0.50000000 1 Ce Ce8 1 0.30683900 0.49778900 0.50000000 1 Ce Ce9 1 0.00000000 0.00000000 0.00000000 1 Pb Pb10 1 0.85548900 0.35548900 0.21097800 1 Pb Pb11 1 0.14451100 0.64451100 0.78902200 1 Pb Pb12 1 0.35548900 0.14451100 0.50000000 1 Pb Pb13 1 0.75000000 0.75000000 0.00000000 1 Pb Pb14 1 0.64451100 0.85548900 0.50000000 1 Pb Pb15 1 0.25000000 0.25000000 0.00000000 1 O O16 1 0.75000000 0.25000000 0.50000000 1 O O17 1 0.25000000 0.75000000 0.50000000 1 " 560904,mp-560904,False,0.0,-1.3857941268125002,2004,"# generated using pymatgen data_CdHg2SO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.88530800 _cell_length_b 7.37493782 _cell_length_c 7.57599575 _cell_angle_alpha 73.02816531 _cell_angle_beta 66.89293977 _cell_angle_gamma 63.57784391 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHg2SO6 _chemical_formula_sum 'Cd2 Hg4 S2 O12' _cell_volume 313.64653542 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.66905300 0.87023600 0.77557700 1 Cd Cd1 1 0.33094700 0.12976400 0.22442300 1 Hg Hg2 1 0.15746900 0.35971700 0.78304700 1 Hg Hg3 1 0.34077400 0.63650000 0.21755900 1 Hg Hg4 1 0.65922600 0.36350000 0.78244100 1 Hg Hg5 1 0.84253100 0.64028300 0.21695300 1 S S6 1 0.20763100 0.86442300 0.69487900 1 S S7 1 0.79236900 0.13557700 0.30512100 1 O O8 1 0.03063500 0.11126300 0.17762700 1 O O9 1 0.96936500 0.88873700 0.82237300 1 O O10 1 0.54868900 0.80163300 0.13619100 1 O O11 1 0.34138200 0.82507000 0.82721200 1 O O12 1 0.45131100 0.19836700 0.86380900 1 O O13 1 0.79593400 0.93921200 0.43832100 1 O O14 1 0.85052400 0.53126300 0.73314700 1 O O15 1 0.20406600 0.06078800 0.56167900 1 O O16 1 0.14947600 0.46873700 0.26685300 1 O O17 1 0.69001000 0.30931500 0.41515900 1 O O18 1 0.30999000 0.69068500 0.58484100 1 O O19 1 0.65861800 0.17493000 0.17278800 1 " 510366,mp-510366,False,0.0,-1.4195263433076935,2004,"# generated using pymatgen data_K6Co2O5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.66023400 _cell_length_b 6.66020700 _cell_length_c 11.95937300 _cell_angle_alpha 90.00088810 _cell_angle_beta 90.00009953 _cell_angle_gamma 89.99915694 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6Co2O5 _chemical_formula_sum 'K12 Co4 O10' _cell_volume 530.50029095 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50001000 0.49999900 0.71938400 1 K K1 1 0.99999000 0.00000000 0.21938600 1 K K2 1 0.99998800 0.99999000 0.78061600 1 K K3 1 0.50001200 0.49999600 0.28061500 1 K K4 1 0.18000800 0.81998400 0.49999700 1 K K5 1 0.81998300 0.18001000 0.49999700 1 K K6 1 0.31999500 0.31999200 0.00000500 1 K K7 1 0.68001700 0.68000800 0.00000300 1 K K8 1 0.99998700 0.50000600 0.75000000 1 K K9 1 0.50001400 0.00000300 0.25000100 1 K K10 1 0.50001200 0.00000700 0.74999900 1 K K11 1 0.99998300 0.50000700 0.24999800 1 Co Co12 1 0.79391000 0.20609100 0.99999500 1 Co Co13 1 0.70609100 0.70609100 0.49999700 1 Co Co14 1 0.20609000 0.79390800 0.99999900 1 Co Co15 1 0.29390900 0.29390900 0.50000700 1 O O16 1 0.99999600 0.00000100 0.00000500 1 O O17 1 0.50000300 0.50000000 0.49999500 1 O O18 1 0.78818900 0.78818300 0.36163700 1 O O19 1 0.28818700 0.71182000 0.13836200 1 O O20 1 0.78818600 0.78818000 0.63836700 1 O O21 1 0.28819400 0.71181600 0.86163300 1 O O22 1 0.21182000 0.21182600 0.36164000 1 O O23 1 0.21180000 0.21180900 0.63836800 1 O O24 1 0.71180700 0.28818700 0.86163100 1 O O25 1 0.71182000 0.28817500 0.13836200 1 " 1196955,mp-1196955,False,0.14320751433823542,-1.4762639362647059,2004,"# generated using pymatgen data_K3GaTe2O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.34917500 _cell_length_b 7.39602541 _cell_length_c 11.48164188 _cell_angle_alpha 77.34724639 _cell_angle_beta 81.64551739 _cell_angle_gamma 61.12973475 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3GaTe2O11 _chemical_formula_sum 'K6 Ga2 Te4 O22' _cell_volume 532.67416682 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.86882200 0.56714700 0.83377900 1 K K1 1 0.13117800 0.43285300 0.16622100 1 K K2 1 0.41951900 0.50207800 0.83475600 1 K K3 1 0.58048100 0.49792200 0.16524400 1 K K4 1 0.58360800 0.83366100 0.38232700 1 K K5 1 0.41639200 0.16633900 0.61767300 1 Ga Ga6 1 0.95361000 0.05194400 0.74912400 1 Ga Ga7 1 0.04639000 0.94805600 0.25087600 1 Te Te8 1 0.11418100 0.75693100 0.53740800 1 Te Te9 1 0.88581900 0.24306900 0.46259200 1 Te Te10 1 0.78593100 0.99144400 0.02668100 1 Te Te11 1 0.21406900 0.00855600 0.97331900 1 O O12 1 0.82860100 0.99358600 0.49691500 1 O O13 1 0.17139900 0.00641400 0.50308500 1 O O14 1 0.01502900 0.55007000 0.58258400 1 O O15 1 0.98497100 0.44993000 0.41741600 1 O O16 1 0.82021300 0.27385100 0.62779800 1 O O17 1 0.17978700 0.72614900 0.37220200 1 O O18 1 0.06166600 0.78691000 0.70730200 1 O O19 1 0.93833400 0.21309000 0.29269800 1 O O20 1 0.39825000 0.56250600 0.58150700 1 O O21 1 0.60175000 0.43749400 0.41849300 1 O O22 1 0.90643500 0.19141800 0.01758800 1 O O23 1 0.09356500 0.80858200 0.98241200 1 O O24 1 0.15006000 0.10192000 0.80348900 1 O O25 1 0.84994000 0.89808000 0.19651100 1 O O26 1 0.74106700 0.75177600 0.04133600 1 O O27 1 0.25893300 0.24822400 0.95866400 1 O O28 1 0.73053900 0.08410600 0.85809500 1 O O29 1 0.26946100 0.91589400 0.14190500 1 O O30 1 0.51581600 0.20549800 0.06910100 1 O O31 1 0.48418400 0.79450200 0.93089900 1 O O32 1 0.37541000 0.30419600 0.36974900 1 O O33 1 0.62459000 0.69580400 0.63025100 1 " 1203326,mp-1203326,False,0.0,-1.268467406730769,2004,"# generated using pymatgen data_Ga2Hg3Cl8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 15.72874100 _cell_length_b 7.40957200 _cell_length_c 14.87925040 _cell_angle_alpha 82.34443905 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Hg3Cl8 _chemical_formula_sum 'Ga8 Hg12 Cl32' _cell_volume 1718.61990665 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.31676100 0.60011400 0.90510900 1 Ga Ga1 1 0.81676100 0.39988600 0.59489100 1 Ga Ga2 1 0.68323900 0.39988600 0.09489100 1 Ga Ga3 1 0.18323900 0.60011400 0.40510900 1 Ga Ga4 1 0.89763900 0.80489300 0.22170900 1 Ga Ga5 1 0.39763900 0.19510700 0.27829100 1 Ga Ga6 1 0.10236100 0.19510700 0.77829100 1 Ga Ga7 1 0.60236100 0.80489300 0.72170900 1 Hg Hg8 1 0.13689700 0.18455100 0.10890400 1 Hg Hg9 1 0.63689700 0.81544900 0.39109600 1 Hg Hg10 1 0.86310300 0.81544900 0.89109600 1 Hg Hg11 1 0.36310300 0.18455100 0.60890400 1 Hg Hg12 1 0.25936600 0.00747000 0.03477500 1 Hg Hg13 1 0.75936600 0.99253000 0.46522500 1 Hg Hg14 1 0.74063400 0.99253000 0.96522500 1 Hg Hg15 1 0.24063400 0.00747000 0.53477500 1 Hg Hg16 1 0.02405000 0.36720500 0.19547000 1 Hg Hg17 1 0.52405000 0.63279500 0.30453000 1 Hg Hg18 1 0.97595000 0.63279500 0.80453000 1 Hg Hg19 1 0.47595000 0.36720500 0.69547000 1 Cl Cl20 1 0.32961400 0.67592400 0.75913200 1 Cl Cl21 1 0.82961400 0.32407600 0.74086800 1 Cl Cl22 1 0.67038600 0.32407600 0.24086800 1 Cl Cl23 1 0.17038600 0.67592400 0.25913200 1 Cl Cl24 1 0.18479100 0.59474300 0.95409200 1 Cl Cl25 1 0.68479100 0.40525700 0.54590800 1 Cl Cl26 1 0.81520900 0.40525700 0.04590800 1 Cl Cl27 1 0.31520900 0.59474300 0.45409200 1 Cl Cl28 1 0.37962500 0.82513600 0.97424300 1 Cl Cl29 1 0.87962500 0.17486400 0.52575700 1 Cl Cl30 1 0.62037500 0.17486400 0.02575700 1 Cl Cl31 1 0.12037500 0.82513600 0.47424300 1 Cl Cl32 1 0.38906000 0.35601000 0.95403100 1 Cl Cl33 1 0.88906000 0.64399000 0.54596900 1 Cl Cl34 1 0.61094000 0.64399000 0.04596900 1 Cl Cl35 1 0.11094000 0.35601000 0.45403100 1 Cl Cl36 1 0.76291000 0.84504100 0.18970000 1 Cl Cl37 1 0.26291000 0.15495900 0.31030000 1 Cl Cl38 1 0.23709000 0.15495900 0.81030000 1 Cl Cl39 1 0.73709000 0.84504100 0.68970000 1 Cl Cl40 1 0.91458700 0.51718000 0.29370600 1 Cl Cl41 1 0.41458700 0.48282000 0.20629400 1 Cl Cl42 1 0.08541300 0.48282000 0.70629400 1 Cl Cl43 1 0.58541300 0.51718000 0.79370600 1 Cl Cl44 1 0.93740000 0.99199400 0.31517800 1 Cl Cl45 1 0.43740000 0.00800600 0.18482200 1 Cl Cl46 1 0.06260000 0.00800600 0.68482200 1 Cl Cl47 1 0.56260000 0.99199400 0.81517800 1 Cl Cl48 1 0.97801000 0.82235300 0.10023200 1 Cl Cl49 1 0.47801000 0.17764700 0.39976800 1 Cl Cl50 1 0.02199000 0.17764700 0.89976800 1 Cl Cl51 1 0.52199000 0.82235300 0.60023200 1 " 510350,mp-510350,False,0.2653560015000016,0.26535600149999966,2004,"# generated using pymatgen data_SbN9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10634352 _cell_length_b 8.10634352 _cell_length_c 8.10634304 _cell_angle_alpha 53.63097222 _cell_angle_beta 53.63097222 _cell_angle_gamma 53.63097600 _symmetry_Int_Tables_number 1 _chemical_formula_structural SbN9 _chemical_formula_sum 'Sb2 N18' _cell_volume 320.55949304 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sb Sb0 1 0.68697900 0.68697900 0.68697900 1 Sb Sb1 1 0.31302100 0.31302100 0.31302100 1 N N2 1 0.38205700 0.63061600 0.86661100 1 N N3 1 0.63061600 0.86661100 0.38205700 1 N N4 1 0.86661100 0.38205700 0.63061600 1 N N5 1 0.61794300 0.36938400 0.13338900 1 N N6 1 0.36938400 0.13338900 0.61794300 1 N N7 1 0.13338900 0.61794300 0.36938400 1 N N8 1 0.26518700 0.73036400 0.76160200 1 N N9 1 0.73036400 0.76160200 0.26518700 1 N N10 1 0.76160200 0.26518700 0.73036400 1 N N11 1 0.73481300 0.26963600 0.23839800 1 N N12 1 0.26963600 0.23839800 0.73481300 1 N N13 1 0.23839800 0.73481300 0.26963600 1 N N14 1 0.15239200 0.82258100 0.66702400 1 N N15 1 0.82258100 0.66702400 0.15239200 1 N N16 1 0.66702400 0.15239200 0.82258100 1 N N17 1 0.84760800 0.17741900 0.33297600 1 N N18 1 0.17741900 0.33297600 0.84760800 1 N N19 1 0.33297600 0.84760800 0.17741900 1 " 644424,mp-644424,False,0.24114160291666842,-2.238379043888889,2004,"# generated using pymatgen data_Sr2CoO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.53272538 _cell_length_b 3.53272538 _cell_length_c 10.90510179 _cell_angle_alpha 86.10205690 _cell_angle_beta 86.10205690 _cell_angle_gamma 90.78473370 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr2CoO3 _chemical_formula_sum 'Sr2 Co1 O3' _cell_volume 135.44541812 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.45580200 0.45580200 0.70826900 1 Sr Sr1 1 0.54419800 0.54419800 0.29173100 1 Co Co2 1 0.00000000 0.00000000 0.50000000 1 O O3 1 0.50000000 0.50000000 0.50000000 1 O O4 1 0.95970400 0.95970400 0.68992200 1 O O5 1 0.04029600 0.04029600 0.31007800 1 " 2811,mp-2811,False,0.0,-0.5471153687499992,2004,"# generated using pymatgen data_MoN _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77227990 _cell_length_b 5.77227990 _cell_length_c 5.67810200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999883 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoN _chemical_formula_sum 'Mo8 N8' _cell_volume 163.84326371 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.51224700 0.48775300 0.74763200 1 Mo Mo1 1 0.02449500 0.51224700 0.24763200 1 Mo Mo2 1 0.48775300 0.97550500 0.24763200 1 Mo Mo3 1 0.51224700 0.02449500 0.74763200 1 Mo Mo4 1 0.48775300 0.51224700 0.24763200 1 Mo Mo5 1 0.97550500 0.48775300 0.74763200 1 Mo Mo6 1 0.00000000 0.00000000 0.25812200 1 Mo Mo7 1 0.00000000 0.00000000 0.75812200 1 N N8 1 0.16631900 0.33263800 0.99228800 1 N N9 1 0.33263800 0.16631900 0.49228800 1 N N10 1 0.83368100 0.66736200 0.49228800 1 N N11 1 0.83368100 0.16631900 0.49228800 1 N N12 1 0.66666700 0.33333300 0.02211800 1 N N13 1 0.16631900 0.83368100 0.99228800 1 N N14 1 0.66736200 0.83368100 0.99228800 1 N N15 1 0.33333300 0.66666700 0.52211800 1 " 561538,mp-561538,False,0.0,-2.4081147862499996,2004,"# generated using pymatgen data_MgVBiO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.71094400 _cell_length_b 5.40159300 _cell_length_c 8.00452749 _cell_angle_alpha 67.25344249 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgVBiO5 _chemical_formula_sum 'Mg4 V4 Bi4 O20' _cell_volume 466.96677264 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.07858300 0.55038300 0.82331800 1 Mg Mg1 1 0.92141700 0.44961700 0.17668200 1 Mg Mg2 1 0.57858300 0.44961700 0.67668200 1 Mg Mg3 1 0.42141700 0.55038300 0.32331800 1 V V4 1 0.35163500 0.18655100 0.02888300 1 V V5 1 0.64836500 0.81344900 0.97111700 1 V V6 1 0.85163500 0.81344900 0.47111700 1 V V7 1 0.14836500 0.18655100 0.52888300 1 Bi Bi8 1 0.90452900 0.05856900 0.82441200 1 Bi Bi9 1 0.09547100 0.94143100 0.17558800 1 Bi Bi10 1 0.59547100 0.05856900 0.32441200 1 Bi Bi11 1 0.40452900 0.94143100 0.67558800 1 O O12 1 0.92798900 0.75227400 0.67169400 1 O O13 1 0.06818900 0.29665400 0.67392000 1 O O14 1 0.82500000 0.15131300 0.36293400 1 O O15 1 0.47312500 0.75881400 0.48550600 1 O O16 1 0.71422900 0.67534100 0.51564600 1 O O17 1 0.78577100 0.67534100 0.01564600 1 O O18 1 0.43181100 0.29665400 0.17392000 1 O O19 1 0.56818900 0.70334600 0.82608000 1 O O20 1 0.52687500 0.24118600 0.51449400 1 O O21 1 0.42798900 0.24772600 0.82830600 1 O O22 1 0.28577100 0.32465900 0.48435400 1 O O23 1 0.07201100 0.24772600 0.32830600 1 O O24 1 0.57201100 0.75227400 0.17169400 1 O O25 1 0.21422900 0.32465900 0.98435400 1 O O26 1 0.97312500 0.24118600 0.01449400 1 O O27 1 0.02687500 0.75881400 0.98550600 1 O O28 1 0.17500000 0.84868700 0.63706600 1 O O29 1 0.93181100 0.70334600 0.32608000 1 O O30 1 0.32500000 0.84868700 0.13706600 1 O O31 1 0.67500000 0.15131300 0.86293400 1 " 510347,mp-510347,False,0.0,-0.8254671643750006,2004,"# generated using pymatgen data_In5S5Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00319700 _cell_length_b 9.23819900 _cell_length_c 15.13720300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In5S5Br _chemical_formula_sum 'In10 S10 Br2' _cell_volume 559.80904453 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.88721300 0.40313000 1 In In1 1 0.50000000 0.11278700 0.90313000 1 In In2 1 0.50000000 0.60639400 0.52574700 1 In In3 1 0.00000000 0.39360600 0.02574700 1 In In4 1 0.50000000 0.18507400 0.30213800 1 In In5 1 0.00000000 0.81492600 0.80213800 1 In In6 1 0.50000000 0.47957800 0.25588600 1 In In7 1 0.00000000 0.52042200 0.75588600 1 In In8 1 0.50000000 0.86011700 0.10943700 1 In In9 1 0.00000000 0.13988300 0.60943700 1 S S10 1 0.50000000 0.70152500 0.36134200 1 S S11 1 0.00000000 0.29847500 0.86134200 1 S S12 1 0.50000000 0.43482000 0.66191200 1 S S13 1 0.00000000 0.56518000 0.16191200 1 S S14 1 0.00000000 0.77089300 0.56357900 1 S S15 1 0.50000000 0.22910700 0.06357900 1 S S16 1 0.50000000 0.05958800 0.45374500 1 S S17 1 0.00000000 0.94041200 0.95374500 1 S S18 1 0.00000000 0.02874400 0.25133800 1 S S19 1 0.50000000 0.97125600 0.75133800 1 Br Br20 1 0.00000000 0.40294200 0.45842600 1 Br Br21 1 0.50000000 0.59705800 0.95842600 1 " 510346,mp-510346,False,0.024883802878787442,-0.7895245067471589,2004,"# generated using pymatgen data_In5Se5Br _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17619200 _cell_length_b 9.52227900 _cell_length_c 15.59520000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In5Se5Br _chemical_formula_sum 'In10 Se10 Br2' _cell_volume 620.17221900 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.00000000 0.89365600 0.40533100 1 In In1 1 0.50000000 0.10634400 0.90533100 1 In In2 1 0.50000000 0.60544000 0.52318900 1 In In3 1 0.00000000 0.39456000 0.02318900 1 In In4 1 0.50000000 0.19284900 0.30369700 1 In In5 1 0.00000000 0.80715100 0.80369700 1 In In6 1 0.50000000 0.47800800 0.25404800 1 In In7 1 0.00000000 0.52199200 0.75404800 1 In In8 1 0.50000000 0.85410100 0.11063500 1 In In9 1 0.00000000 0.14589900 0.61063500 1 Se Se10 1 0.50000000 0.70588500 0.35920600 1 Se Se11 1 0.00000000 0.29411500 0.85920600 1 Se Se12 1 0.50000000 0.42681500 0.65904500 1 Se Se13 1 0.00000000 0.57318500 0.15904500 1 Se Se14 1 0.00000000 0.77373600 0.56783600 1 Se Se15 1 0.50000000 0.22626400 0.06783600 1 Se Se16 1 0.50000000 0.07061700 0.45955500 1 Se Se17 1 0.00000000 0.92938300 0.95955500 1 Se Se18 1 0.00000000 0.03336500 0.24947100 1 Se Se19 1 0.50000000 0.96663500 0.74947100 1 Br Br20 1 0.00000000 0.40852600 0.45690700 1 Br Br21 1 0.50000000 0.59147400 0.95690700 1 " 510342,mp-510342,False,0.004625912169143653,-2.306422219411765,2004,"# generated using pymatgen data_Dy2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.76458928 _cell_length_b 6.76458928 _cell_length_c 16.30714463 _cell_angle_alpha 75.84899007 _cell_angle_beta 75.84899007 _cell_angle_gamma 44.99493493 _symmetry_Int_Tables_number 1 _chemical_formula_structural Dy2Te4O11 _chemical_formula_sum 'Dy4 Te8 O22' _cell_volume 508.79605974 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.36918400 0.86915100 0.46289300 1 Dy Dy1 1 0.86915100 0.36918400 0.96289300 1 Dy Dy2 1 0.13084900 0.63081600 0.03710700 1 Dy Dy3 1 0.63081600 0.13084900 0.53710700 1 Te Te4 1 0.59998900 0.15683000 0.19839600 1 Te Te5 1 0.15683000 0.59998900 0.69839600 1 Te Te6 1 0.84317000 0.40001100 0.30160400 1 Te Te7 1 0.58940000 0.15367100 0.87469900 1 Te Te8 1 0.40001100 0.84317000 0.80160400 1 Te Te9 1 0.41060000 0.84632900 0.12530100 1 Te Te10 1 0.84632900 0.41060000 0.62530100 1 Te Te11 1 0.15367100 0.58940000 0.37469900 1 O O12 1 0.20627300 0.09167600 0.33271400 1 O O13 1 0.44630000 0.60226100 0.90385700 1 O O14 1 0.18998200 0.31525700 0.62755500 1 O O15 1 0.82345400 0.03790400 0.95508800 1 O O16 1 0.55370000 0.39773900 0.09614300 1 O O17 1 0.03790400 0.82345400 0.45508800 1 O O18 1 0.75290100 0.66285700 0.05227300 1 O O19 1 0.31525700 0.18998200 0.12755500 1 O O20 1 0.66285700 0.75290100 0.55227300 1 O O21 1 0.24709900 0.33714300 0.94772700 1 O O22 1 0.85457100 0.14542900 0.25000000 1 O O23 1 0.33714300 0.24709900 0.44772700 1 O O24 1 0.39773900 0.55370000 0.59614300 1 O O25 1 0.60226100 0.44630000 0.40385700 1 O O26 1 0.79372700 0.90832400 0.66728600 1 O O27 1 0.14542900 0.85457100 0.75000000 1 O O28 1 0.68474300 0.81001800 0.87244500 1 O O29 1 0.17654600 0.96209600 0.04491200 1 O O30 1 0.09167600 0.20627300 0.83271400 1 O O31 1 0.90832400 0.79372700 0.16728600 1 O O32 1 0.81001800 0.68474300 0.37244500 1 O O33 1 0.96209600 0.17654600 0.54491200 1 " 561553,mp-561553,False,0.0,-2.7764405834396557,2004,"# generated using pymatgen data_Ba4CeMn3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.32576580 _cell_length_b 10.32576580 _cell_length_c 10.32576641 _cell_angle_alpha 33.13734107 _cell_angle_beta 33.13734107 _cell_angle_gamma 33.13734224 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4CeMn3O12 _chemical_formula_sum 'Ba4 Ce1 Mn3 O12' _cell_volume 292.83755863 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.28148700 0.28148700 0.28148700 1 Ba Ba1 1 0.13083400 0.13083400 0.13083400 1 Ba Ba2 1 0.71851300 0.71851300 0.71851300 1 Ba Ba3 1 0.86916600 0.86916600 0.86916600 1 Ce Ce4 1 0.00000000 0.00000000 0.00000000 1 Mn Mn5 1 0.41254000 0.41254000 0.41254000 1 Mn Mn6 1 0.58746000 0.58746000 0.58746000 1 Mn Mn7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.77948300 0.77948300 0.30769800 1 O O9 1 0.22051700 0.22051700 0.69230200 1 O O10 1 0.77948300 0.30769800 0.77948300 1 O O11 1 0.83514700 0.39563300 0.39563300 1 O O12 1 0.22051700 0.69230200 0.22051700 1 O O13 1 0.39563300 0.83514700 0.39563300 1 O O14 1 0.39563300 0.39563300 0.83514700 1 O O15 1 0.60436700 0.16485300 0.60436700 1 O O16 1 0.60436700 0.60436700 0.16485300 1 O O17 1 0.30769800 0.77948300 0.77948300 1 O O18 1 0.16485300 0.60436700 0.60436700 1 O O19 1 0.69230200 0.22051700 0.22051700 1 " 510341,mp-510341,False,0.0,-0.2737351342241374,2004,"# generated using pymatgen data_Cs3Ge4Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.24851400 _cell_length_b 7.34241800 _cell_length_c 13.28564100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs3Ge4Au _chemical_formula_sum 'Cs6 Ge8 Au2' _cell_volume 609.53460271 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.84255300 0.50000000 0.26619100 1 Cs Cs1 1 0.84255300 0.50000000 0.73380900 1 Cs Cs2 1 0.42662800 0.50000000 0.50000000 1 Cs Cs3 1 0.15744700 0.00000000 0.23380900 1 Cs Cs4 1 0.15744700 0.00000000 0.76619100 1 Cs Cs5 1 0.57337200 0.00000000 0.00000000 1 Ge Ge6 1 0.06692500 0.31226500 0.00000000 1 Ge Ge7 1 0.33668300 0.50000000 0.10453300 1 Ge Ge8 1 0.66331700 0.00000000 0.60453300 1 Ge Ge9 1 0.06692500 0.68773500 0.00000000 1 Ge Ge10 1 0.93307500 0.81226500 0.50000000 1 Ge Ge11 1 0.66331700 0.00000000 0.39546700 1 Ge Ge12 1 0.33668300 0.50000000 0.89546700 1 Ge Ge13 1 0.93307500 0.18773500 0.50000000 1 Au Au14 1 0.70030100 0.50000000 0.00000000 1 Au Au15 1 0.29969900 0.00000000 0.50000000 1 " 510328,mp-510328,False,0.5586155898706897,0.5586155898706906,2004,"# generated using pymatgen data_NaCu5C6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21222500 _cell_length_b 7.37401500 _cell_length_c 10.88064600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaCu5C6 _chemical_formula_sum 'Na4 Cu20 C24' _cell_volume 578.66599828 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.32132800 0.05984400 0.75000000 1 Na Na1 1 0.82132800 0.44015600 0.25000000 1 Na Na2 1 0.17867200 0.55984400 0.75000000 1 Na Na3 1 0.67867200 0.94015600 0.25000000 1 Cu Cu4 1 0.07370000 0.09873900 0.25000000 1 Cu Cu5 1 0.57370000 0.40126100 0.75000000 1 Cu Cu6 1 0.42630000 0.59873900 0.25000000 1 Cu Cu7 1 0.92630000 0.90126100 0.75000000 1 Cu Cu8 1 0.18307000 0.05209900 0.46113000 1 Cu Cu9 1 0.68307000 0.44790100 0.53887000 1 Cu Cu10 1 0.31693000 0.55209900 0.03887000 1 Cu Cu11 1 0.81693000 0.94790100 0.96113000 1 Cu Cu12 1 0.81693000 0.94790100 0.53887000 1 Cu Cu13 1 0.31693000 0.55209900 0.46113000 1 Cu Cu14 1 0.68307000 0.44790100 0.96113000 1 Cu Cu15 1 0.18307000 0.05209900 0.03887000 1 Cu Cu16 1 0.49096800 0.19522800 0.44817900 1 Cu Cu17 1 0.99096800 0.30477200 0.55182100 1 Cu Cu18 1 0.00903200 0.69522800 0.05182100 1 Cu Cu19 1 0.50903200 0.80477200 0.94817900 1 Cu Cu20 1 0.50903200 0.80477200 0.55182100 1 Cu Cu21 1 0.00903200 0.69522800 0.44817900 1 Cu Cu22 1 0.99096800 0.30477200 0.94817900 1 Cu Cu23 1 0.49096800 0.19522800 0.05182100 1 C C24 1 0.76013500 0.19640500 0.06197300 1 C C25 1 0.26013500 0.30359500 0.93802700 1 C C26 1 0.73986500 0.69640500 0.43802700 1 C C27 1 0.23986500 0.80359500 0.56197300 1 C C28 1 0.23986500 0.80359500 0.93802700 1 C C29 1 0.73986500 0.69640500 0.06197300 1 C C30 1 0.26013500 0.30359500 0.56197300 1 C C31 1 0.76013500 0.19640500 0.43802700 1 C C32 1 0.91729700 0.13889700 0.10586900 1 C C33 1 0.41729700 0.36110300 0.89413100 1 C C34 1 0.58270300 0.63889700 0.39413100 1 C C35 1 0.08270300 0.86110300 0.60586900 1 C C36 1 0.08270300 0.86110300 0.89413100 1 C C37 1 0.58270300 0.63889700 0.10586900 1 C C38 1 0.41729700 0.36110300 0.60586900 1 C C39 1 0.91729700 0.13889700 0.39413100 1 C C40 1 0.35368200 0.08541800 0.19086200 1 C C41 1 0.85368200 0.41458200 0.80913800 1 C C42 1 0.14631800 0.58541800 0.30913800 1 C C43 1 0.64631800 0.91458200 0.69086200 1 C C44 1 0.64631800 0.91458200 0.80913800 1 C C45 1 0.14631800 0.58541800 0.19086200 1 C C46 1 0.85368200 0.41458200 0.69086200 1 C C47 1 0.35368200 0.08541800 0.30913800 1 " 570431,mp-570431,False,0.1755535268846149,-0.170247981333333,2004,"# generated using pymatgen data_AgTe3I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.14774500 _cell_length_b 8.80615500 _cell_length_c 16.46904500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgTe3I _chemical_formula_sum 'Ag4 Te12 I4' _cell_volume 746.57211899 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.30063700 0.75000000 0.25000000 1 Ag Ag1 1 0.30063700 0.75000000 0.75000000 1 Ag Ag2 1 0.69936300 0.25000000 0.25000000 1 Ag Ag3 1 0.69936300 0.25000000 0.75000000 1 Te Te4 1 0.37297900 0.71786900 0.00000000 1 Te Te5 1 0.63091000 0.85886500 0.12706700 1 Te Te6 1 0.37297900 0.78213100 0.50000000 1 Te Te7 1 0.36909000 0.14113500 0.87293300 1 Te Te8 1 0.62702100 0.21786900 0.50000000 1 Te Te9 1 0.63091000 0.64113500 0.37293300 1 Te Te10 1 0.36909000 0.35886500 0.37293300 1 Te Te11 1 0.62702100 0.28213100 0.00000000 1 Te Te12 1 0.36909000 0.14113500 0.12706700 1 Te Te13 1 0.63091000 0.85886500 0.87293300 1 Te Te14 1 0.36909000 0.35886500 0.62706700 1 Te Te15 1 0.63091000 0.64113500 0.62706700 1 I I16 1 0.00000000 0.00000000 0.67798000 1 I I17 1 0.00000000 0.50000000 0.82202000 1 I I18 1 0.00000000 0.50000000 0.17798000 1 I I19 1 0.00000000 0.00000000 0.32202000 1 " 1192733,mp-1192733,False,0.0,-1.6205563906273948,2004,"# generated using pymatgen data_CsP(HO)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.81529000 _cell_length_b 8.17685100 _cell_length_c 8.51853600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsP(HO)2 _chemical_formula_sum 'Cs4 P4 H8 O8' _cell_volume 474.71765923 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.36370200 0.13414900 1 Cs Cs1 1 0.25000000 0.13629800 0.63414900 1 Cs Cs2 1 0.75000000 0.63629800 0.86585100 1 Cs Cs3 1 0.75000000 0.86370200 0.36585100 1 P P4 1 0.75000000 0.17071800 0.88870700 1 P P5 1 0.75000000 0.32928200 0.38870700 1 P P6 1 0.25000000 0.82928200 0.11129300 1 P P7 1 0.25000000 0.67071800 0.61129300 1 H H8 1 0.75000000 0.06875400 0.02521700 1 H H9 1 0.75000000 0.43124600 0.52521700 1 H H10 1 0.25000000 0.93124600 0.97478300 1 H H11 1 0.25000000 0.56875400 0.47478300 1 H H12 1 0.75000000 0.05148200 0.76518800 1 H H13 1 0.75000000 0.44851800 0.26518800 1 H H14 1 0.25000000 0.94851800 0.23481200 1 H H15 1 0.25000000 0.55148200 0.73481200 1 O O16 1 0.55696100 0.26333900 0.88222500 1 O O17 1 0.94303900 0.23666100 0.38222500 1 O O18 1 0.05696100 0.73666100 0.11777500 1 O O19 1 0.44303900 0.76333900 0.61777500 1 O O20 1 0.44303900 0.73666100 0.11777500 1 O O21 1 0.05696100 0.76333900 0.61777500 1 O O22 1 0.94303900 0.26333900 0.88222500 1 O O23 1 0.55696100 0.23666100 0.38222500 1 " 555962,mp-555962,False,0.02186866847222113,-1.9372949031481472,2004,"# generated using pymatgen data_LiMoAsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.70693900 _cell_length_b 5.23351300 _cell_length_c 10.49866475 _cell_angle_alpha 84.81432494 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiMoAsO6 _chemical_formula_sum 'Li4 Mo4 As4 O24' _cell_volume 476.44379327 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.90618200 0.31103700 0.10294100 1 Li Li1 1 0.73554400 0.96558000 0.39015700 1 Li Li2 1 0.40618200 0.68896300 0.89705900 1 Li Li3 1 0.23554400 0.03442000 0.60984300 1 Mo Mo4 1 0.58085300 0.11784800 0.66425900 1 Mo Mo5 1 0.56741800 0.67699300 0.15664100 1 Mo Mo6 1 0.06741800 0.32300700 0.84335900 1 Mo Mo7 1 0.08085300 0.88215200 0.33574100 1 As As8 1 0.30196000 0.15799700 0.10622600 1 As As9 1 0.92564700 0.37825000 0.53593400 1 As As10 1 0.80196000 0.84200300 0.89377400 1 As As11 1 0.42564700 0.62175000 0.46406600 1 O O12 1 0.42859300 0.93237700 0.73350200 1 O O13 1 0.11245500 0.04281800 0.77348500 1 O O14 1 0.93451500 0.60787600 0.93108400 1 O O15 1 0.43451500 0.39212400 0.06891600 1 O O16 1 0.86590600 0.12872200 0.93845800 1 O O17 1 0.42294400 0.32248200 0.55059100 1 O O18 1 0.06767300 0.17862700 0.49450500 1 O O19 1 0.92294400 0.67751800 0.44940900 1 O O20 1 0.74610500 0.24396200 0.51685200 1 O O21 1 0.36590600 0.87127800 0.06154200 1 O O22 1 0.92859300 0.06762300 0.26649800 1 O O23 1 0.44604400 0.54097000 0.30859300 1 O O24 1 0.56767300 0.82137300 0.50549500 1 O O25 1 0.12746200 0.22719100 0.03127100 1 O O26 1 0.62746200 0.77280900 0.96872900 1 O O27 1 0.73656100 0.50129300 0.17924500 1 O O28 1 0.60581500 0.35118300 0.76686900 1 O O29 1 0.23656100 0.49870700 0.82075500 1 O O30 1 0.25172300 0.10888200 0.26759700 1 O O31 1 0.61245500 0.95718200 0.22651500 1 O O32 1 0.94604400 0.45903000 0.69140700 1 O O33 1 0.75172300 0.89111800 0.73240300 1 O O34 1 0.24610500 0.75603800 0.48314800 1 O O35 1 0.10581500 0.64881700 0.23313100 1 " 561413,mp-561413,False,0.12280937045454454,-3.643779209318182,2004,"# generated using pymatgen data_Rb2Tb3AlF16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57109423 _cell_length_b 7.57109423 _cell_length_c 13.11897100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000198 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Tb3AlF16 _chemical_formula_sum 'Rb4 Tb6 Al2 F32' _cell_volume 651.24994194 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.33333300 0.66666700 0.44119800 1 Rb Rb1 1 0.66666700 0.33333300 0.55880200 1 Rb Rb2 1 0.66666700 0.33333300 0.94119800 1 Rb Rb3 1 0.33333300 0.66666700 0.05880200 1 Tb Tb4 1 0.17201600 0.82798400 0.75000000 1 Tb Tb5 1 0.82798400 0.17201600 0.25000000 1 Tb Tb6 1 0.17201600 0.34403100 0.75000000 1 Tb Tb7 1 0.34403100 0.17201600 0.25000000 1 Tb Tb8 1 0.65596900 0.82798400 0.75000000 1 Tb Tb9 1 0.82798400 0.65596900 0.25000000 1 Al Al10 1 0.00000000 0.00000000 0.00000000 1 Al Al11 1 0.00000000 0.00000000 0.50000000 1 F F12 1 0.18845100 0.81154900 0.25000000 1 F F13 1 0.88582000 0.77164100 0.57883000 1 F F14 1 0.44907700 0.55092300 0.65259400 1 F F15 1 0.11418000 0.22835900 0.07883000 1 F F16 1 0.11418000 0.22835900 0.42117000 1 F F17 1 0.37690200 0.18845100 0.75000000 1 F F18 1 0.00000000 0.00000000 0.25000000 1 F F19 1 0.77164100 0.88582000 0.42117000 1 F F20 1 0.10184600 0.55092300 0.65259400 1 F F21 1 0.44907700 0.89815400 0.65259400 1 F F22 1 0.22835900 0.11418000 0.57883000 1 F F23 1 0.81154900 0.18845100 0.75000000 1 F F24 1 0.55092300 0.10184600 0.34740600 1 F F25 1 0.77164100 0.88582000 0.07883000 1 F F26 1 0.88582000 0.11418000 0.92117000 1 F F27 1 0.88582000 0.11418000 0.57883000 1 F F28 1 0.62309800 0.81154900 0.25000000 1 F F29 1 0.55092300 0.10184600 0.15259400 1 F F30 1 0.11418000 0.88582000 0.42117000 1 F F31 1 0.11418000 0.88582000 0.07883000 1 F F32 1 0.89815400 0.44907700 0.34740600 1 F F33 1 0.55092300 0.44907700 0.34740600 1 F F34 1 0.22835900 0.11418000 0.92117000 1 F F35 1 0.89815400 0.44907700 0.15259400 1 F F36 1 0.10184600 0.55092300 0.84740600 1 F F37 1 0.44907700 0.89815400 0.84740600 1 F F38 1 0.18845100 0.37690200 0.25000000 1 F F39 1 0.44907700 0.55092300 0.84740600 1 F F40 1 0.88582000 0.77164100 0.92117000 1 F F41 1 0.81154900 0.62309800 0.75000000 1 F F42 1 0.00000000 0.00000000 0.75000000 1 F F43 1 0.55092300 0.44907700 0.15259400 1 " 555591,mp-555591,False,0.025811946388883733,-3.8523502086111114,2004,"# generated using pymatgen data_SrLiAlF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.26708400 _cell_length_b 5.15717100 _cell_length_c 8.50670852 _cell_angle_alpha 88.93717268 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiAlF6 _chemical_formula_sum 'Sr4 Li4 Al4 F24' _cell_volume 450.34513488 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.31435100 0.33039900 0.52536000 1 Sr Sr1 1 0.18564900 0.33039900 0.02536000 1 Sr Sr2 1 0.81435100 0.66960100 0.97464000 1 Sr Sr3 1 0.68564900 0.66960100 0.47464000 1 Li Li4 1 0.06864300 0.74460000 0.33217700 1 Li Li5 1 0.43135700 0.74460000 0.83217700 1 Li Li6 1 0.56864300 0.25540000 0.16782300 1 Li Li7 1 0.93135700 0.25540000 0.66782300 1 Al Al8 1 0.09704900 0.77437800 0.73920400 1 Al Al9 1 0.90295100 0.22562200 0.26079600 1 Al Al10 1 0.59704900 0.22562200 0.76079600 1 Al Al11 1 0.40295100 0.77437800 0.23920400 1 F F12 1 0.84598100 0.91754400 0.33309900 1 F F13 1 0.98252700 0.52469900 0.17611000 1 F F14 1 0.48252700 0.47530100 0.32389000 1 F F15 1 0.42899200 0.10540100 0.77617900 1 F F16 1 0.10178100 0.64088600 0.54492700 1 F F17 1 0.60178100 0.35911400 0.95507300 1 F F18 1 0.61710300 0.11965900 0.55945900 1 F F19 1 0.24248900 0.60593300 0.26765600 1 F F20 1 0.38289700 0.88034100 0.44054100 1 F F21 1 0.89821900 0.35911400 0.45507300 1 F F22 1 0.92899200 0.89459900 0.72382100 1 F F23 1 0.25751100 0.60593300 0.76765600 1 F F24 1 0.15401900 0.08245600 0.66690100 1 F F25 1 0.34598100 0.08245600 0.16690100 1 F F26 1 0.11710300 0.88034100 0.94054100 1 F F27 1 0.74248900 0.39406700 0.23234400 1 F F28 1 0.07100800 0.10540100 0.27617900 1 F F29 1 0.57100800 0.89459900 0.22382100 1 F F30 1 0.65401900 0.91754400 0.83309900 1 F F31 1 0.51747300 0.52469900 0.67611000 1 F F32 1 0.75751100 0.39406700 0.73234400 1 F F33 1 0.88289700 0.11965900 0.05945900 1 F F34 1 0.39821900 0.64088600 0.04492700 1 F F35 1 0.01747300 0.47530100 0.82389000 1 " 561390,mp-561390,False,0.0044150248472227815,-2.7287885470370363,2004,"# generated using pymatgen data_LiYb(PO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.05917930 _cell_length_b 9.05917930 _cell_length_c 9.86966035 _cell_angle_alpha 57.09671148 _cell_angle_beta 57.09671148 _cell_angle_gamma 46.66332442 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYb(PO3)4 _chemical_formula_sum 'Li2 Yb2 P8 O24' _cell_volume 474.97830108 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.29478700 0.70521300 0.75000000 1 Li Li1 1 0.70521300 0.29478700 0.25000000 1 Yb Yb2 1 0.20537600 0.79462400 0.25000000 1 Yb Yb3 1 0.79462400 0.20537600 0.75000000 1 P P4 1 0.69092700 0.58636400 0.88459800 1 P P5 1 0.70394900 0.00518600 0.19269200 1 P P6 1 0.99481400 0.29605100 0.30730800 1 P P7 1 0.00518600 0.70394900 0.69269200 1 P P8 1 0.29605100 0.99481400 0.80730800 1 P P9 1 0.41363600 0.30907300 0.61540200 1 P P10 1 0.58636400 0.69092700 0.38459800 1 P P11 1 0.30907300 0.41363600 0.11540200 1 O O12 1 0.98547800 0.76793100 0.52488300 1 O O13 1 0.53023200 0.78604800 0.77169300 1 O O14 1 0.17364600 0.33284900 0.15368700 1 O O15 1 0.21395200 0.46976800 0.72830700 1 O O16 1 0.55951300 0.57747700 0.56962500 1 O O17 1 0.46976800 0.21395200 0.22830700 1 O O18 1 0.59559900 0.17672100 0.68479400 1 O O19 1 0.40440100 0.82327900 0.31520600 1 O O20 1 0.33284900 0.17364600 0.65368700 1 O O21 1 0.01598900 0.84083200 0.72448900 1 O O22 1 0.44048700 0.42252300 0.43037500 1 O O23 1 0.78604800 0.53023200 0.27169300 1 O O24 1 0.66715100 0.82635400 0.34631300 1 O O25 1 0.76793100 0.98547800 0.02488300 1 O O26 1 0.15916800 0.98401100 0.77551100 1 O O27 1 0.82635400 0.66715100 0.84631300 1 O O28 1 0.57747700 0.55951300 0.06962500 1 O O29 1 0.17672100 0.59559900 0.18479400 1 O O30 1 0.98401100 0.15916800 0.27551100 1 O O31 1 0.01452200 0.23206900 0.47511700 1 O O32 1 0.82327900 0.40440100 0.81520600 1 O O33 1 0.84083200 0.01598900 0.22448900 1 O O34 1 0.23206900 0.01452200 0.97511700 1 O O35 1 0.42252300 0.44048700 0.93037500 1 " 644514,mp-644514,False,0.016567264166667428,-1.7892626759770123,2004,"# generated using pymatgen data_MnO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.93761477 _cell_length_b 6.93761477 _cell_length_c 4.66662098 _cell_angle_alpha 85.39368515 _cell_angle_beta 85.39368515 _cell_angle_gamma 24.40265268 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnO2 _chemical_formula_sum 'Mn3 O6' _cell_volume 92.48176759 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.00000000 0.00000000 0.00000000 1 Mn Mn1 1 0.34246700 0.34246700 0.53692200 1 Mn Mn2 1 0.65753300 0.65753300 0.46307800 1 O O3 1 0.08725100 0.08725100 0.64860600 1 O O4 1 0.91274900 0.91274900 0.35139400 1 O O5 1 0.42556400 0.42556400 0.85800100 1 O O6 1 0.57443600 0.57443600 0.14199900 1 O O7 1 0.23517700 0.23517700 0.28723700 1 O O8 1 0.76482300 0.76482300 0.71276300 1 " 560882,mp-560882,False,0.010187894999994285,-1.1439556791145833,2004,"# generated using pymatgen data_SeO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.66273300 _cell_length_b 5.21633500 _cell_length_c 7.93591800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SeO2 _chemical_formula_sum 'Se4 O8' _cell_volume 193.02039216 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Se Se0 1 0.74729800 0.50000000 0.99566500 1 Se Se1 1 0.88461700 0.00000000 0.37179800 1 Se Se2 1 0.25270200 0.50000000 0.49566500 1 Se Se3 1 0.11538300 0.00000000 0.87179800 1 O O4 1 0.24097600 0.00000000 0.67742900 1 O O5 1 0.15540600 0.25107200 0.34109700 1 O O6 1 0.84459400 0.25107200 0.84109700 1 O O7 1 0.60089800 0.50000000 0.46271300 1 O O8 1 0.39910200 0.50000000 0.96271300 1 O O9 1 0.15540600 0.74892800 0.34109700 1 O O10 1 0.75902400 0.00000000 0.17742900 1 O O11 1 0.84459400 0.74892800 0.84109700 1 " 557087,mp-557087,False,0.034006440937499605,-2.011963482068966,2004,"# generated using pymatgen data_NaSbMoO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.20099800 _cell_length_b 5.73584400 _cell_length_c 8.69752035 _cell_angle_alpha 77.30717703 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaSbMoO5 _chemical_formula_sum 'Na4 Sb4 Mo4 O20' _cell_volume 545.13543514 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.35994600 0.46680600 0.58463700 1 Na Na1 1 0.14005400 0.96680600 0.58463700 1 Na Na2 1 0.85994600 0.03319400 0.41536300 1 Na Na3 1 0.64005400 0.53319400 0.41536300 1 Sb Sb4 1 0.16412700 0.18025400 0.94982900 1 Sb Sb5 1 0.83587300 0.81974600 0.05017100 1 Sb Sb6 1 0.66412700 0.31974600 0.05017100 1 Sb Sb7 1 0.33587300 0.68025400 0.94982900 1 Mo Mo8 1 0.40813700 0.05799600 0.29676700 1 Mo Mo9 1 0.09186300 0.55799600 0.29676700 1 Mo Mo10 1 0.59186300 0.94200400 0.70323300 1 Mo Mo11 1 0.90813700 0.44200400 0.70323300 1 O O12 1 0.95801000 0.74872400 0.25073900 1 O O13 1 0.81864500 0.34057700 0.56357100 1 O O14 1 0.54199000 0.24872400 0.25073900 1 O O15 1 0.95347600 0.74088600 0.62835700 1 O O16 1 0.17290900 0.57538200 0.11245400 1 O O17 1 0.32709100 0.07538200 0.11245400 1 O O18 1 0.45347600 0.75911400 0.37164300 1 O O19 1 0.54652400 0.24088600 0.62835700 1 O O20 1 0.73699000 0.54914200 0.16646500 1 O O21 1 0.45801000 0.75127600 0.74926100 1 O O22 1 0.31864500 0.15942300 0.43642900 1 O O23 1 0.23699000 0.95085800 0.83353500 1 O O24 1 0.68135500 0.84057700 0.56357100 1 O O25 1 0.67290900 0.92461800 0.88754600 1 O O26 1 0.26301000 0.45085800 0.83353500 1 O O27 1 0.04652400 0.25911400 0.37164300 1 O O28 1 0.82709100 0.42461800 0.88754600 1 O O29 1 0.04199000 0.25127600 0.74926100 1 O O30 1 0.76301000 0.04914200 0.16646500 1 O O31 1 0.18135500 0.65942300 0.43642900 1 " 510529,mp-510529,False,0.00399634099999524,-2.924965307583333,2004,"# generated using pymatgen data_LiCr(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.73808600 _cell_length_b 5.33247600 _cell_length_c 9.31256263 _cell_angle_alpha 77.80420105 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiCr(SiO3)2 _chemical_formula_sum 'Li4 Cr4 Si8 O24' _cell_volume 424.13167848 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00822200 0.48969900 0.74785300 1 Li Li1 1 0.50822200 0.01030100 0.25214700 1 Li Li2 1 0.99177800 0.51030100 0.25214700 1 Li Li3 1 0.49177800 0.98969900 0.74785300 1 Cr Cr4 1 0.65633000 0.48638400 0.75028000 1 Cr Cr5 1 0.84367000 0.98638400 0.75028000 1 Cr Cr6 1 0.34367000 0.51361600 0.24972000 1 Cr Cr7 1 0.15633000 0.01361600 0.24972000 1 Si Si8 1 0.65994300 0.27586000 0.45059100 1 Si Si9 1 0.65959500 0.70375700 0.04936900 1 Si Si10 1 0.15959500 0.79624300 0.95063100 1 Si Si11 1 0.34040500 0.29624300 0.95063100 1 Si Si12 1 0.84040500 0.20375700 0.04936900 1 Si Si13 1 0.15994300 0.22414000 0.54940900 1 Si Si14 1 0.34005700 0.72414000 0.54940900 1 Si Si15 1 0.84005700 0.77586000 0.45059100 1 O O16 1 0.26751000 0.96988100 0.60841000 1 O O17 1 0.16639500 0.29465500 0.36670700 1 O O18 1 0.66639500 0.20534500 0.63329300 1 O O19 1 0.83360500 0.70534500 0.63329300 1 O O20 1 0.33360500 0.79465500 0.36670700 1 O O21 1 0.66439100 0.77034000 0.86623000 1 O O22 1 0.16439100 0.72966000 0.13377000 1 O O23 1 0.33560900 0.22966000 0.13377000 1 O O24 1 0.83560900 0.27034000 0.86623000 1 O O25 1 0.99037800 0.19505100 0.61770600 1 O O26 1 0.49037800 0.30494900 0.38229400 1 O O27 1 0.00962200 0.80494900 0.38229400 1 O O28 1 0.72772600 0.41217300 0.10469000 1 O O29 1 0.22772600 0.08782700 0.89531000 1 O O30 1 0.27227400 0.58782700 0.89531000 1 O O31 1 0.77227400 0.91217300 0.10469000 1 O O32 1 0.50962200 0.69505100 0.61770600 1 O O33 1 0.76751000 0.53011900 0.39159000 1 O O34 1 0.49480600 0.72869700 0.12318200 1 O O35 1 0.23249000 0.46988100 0.60841000 1 O O36 1 0.00519400 0.22869700 0.12318200 1 O O37 1 0.50519400 0.27130300 0.87681800 1 O O38 1 0.99480600 0.77130300 0.87681800 1 O O39 1 0.73249000 0.03011900 0.39159000 1 " 510526,mp-510526,False,0.0,-1.6577166555741376,2004,"# generated using pymatgen data_Na2NiH8(SO6)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.25921400 _cell_length_b 5.56722200 _cell_length_c 11.12545037 _cell_angle_alpha 80.04354865 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2NiH8(SO6)2 _chemical_formula_sum 'Na4 Ni2 H16 S4 O24' _cell_volume 503.85363186 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.07108300 0.12325800 0.63935000 1 Na Na1 1 0.57108300 0.87674200 0.86065000 1 Na Na2 1 0.92891700 0.87674200 0.36065000 1 Na Na3 1 0.42891700 0.12325800 0.13935000 1 Ni Ni4 1 0.00000000 0.00000000 0.00000000 1 Ni Ni5 1 0.50000000 0.00000000 0.50000000 1 H H6 1 0.94427800 0.76555000 0.82111800 1 H H7 1 0.44427800 0.23445000 0.67888200 1 H H8 1 0.05572200 0.23445000 0.17888200 1 H H9 1 0.55572200 0.76555000 0.32111800 1 H H10 1 0.13622000 0.77296800 0.84721300 1 H H11 1 0.63622000 0.22703200 0.65278700 1 H H12 1 0.86378000 0.22703200 0.15278700 1 H H13 1 0.36378000 0.77296800 0.34721300 1 H H14 1 0.30682800 0.67834200 0.63996200 1 H H15 1 0.80682800 0.32165800 0.86003800 1 H H16 1 0.69317200 0.32165800 0.36003800 1 H H17 1 0.19317200 0.67834200 0.13996200 1 H H18 1 0.22453600 0.76419600 0.51490400 1 H H19 1 0.72453600 0.23580400 0.98509600 1 H H20 1 0.77546400 0.23580400 0.48509600 1 H H21 1 0.27546400 0.76419600 0.01490400 1 S S22 1 0.28556500 0.37634400 0.86359000 1 S S23 1 0.78556500 0.62365600 0.63641000 1 S S24 1 0.71443500 0.62365600 0.13641000 1 S S25 1 0.21443500 0.37634400 0.36359000 1 O O26 1 0.27521700 0.36274500 0.72975400 1 O O27 1 0.77521700 0.63725500 0.77024600 1 O O28 1 0.72478300 0.63725500 0.27024600 1 O O29 1 0.22478300 0.36274500 0.22975400 1 O O30 1 0.41390500 0.21314700 0.92243800 1 O O31 1 0.91390500 0.78685300 0.57756200 1 O O32 1 0.58609500 0.78685300 0.07756200 1 O O33 1 0.08609500 0.21314700 0.42243800 1 O O34 1 0.12552800 0.31525300 0.92338300 1 O O35 1 0.62552800 0.68474700 0.57661700 1 O O36 1 0.87447200 0.68474700 0.07661700 1 O O37 1 0.37447200 0.31525300 0.42338300 1 O O38 1 0.32153900 0.63757700 0.87381800 1 O O39 1 0.82153900 0.36242300 0.62618200 1 O O40 1 0.67846100 0.36242300 0.12618200 1 O O41 1 0.17846100 0.63757700 0.37381800 1 O O42 1 0.03522400 0.87334800 0.83853500 1 O O43 1 0.53522400 0.12665200 0.66146500 1 O O44 1 0.96477600 0.12665200 0.16146500 1 O O45 1 0.46477600 0.87334800 0.33853500 1 O O46 1 0.28720300 0.82735000 0.57867400 1 O O47 1 0.78720300 0.17265000 0.92132600 1 O O48 1 0.71279700 0.17265000 0.42132600 1 O O49 1 0.21279700 0.82735000 0.07867400 1 " 1192853,mp-1192853,False,0.0,-0.9955259673103446,2004,"# generated using pymatgen data_Cs4Mn(AsS4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.60230200 _cell_length_b 9.76252866 _cell_length_c 11.58446718 _cell_angle_alpha 105.22175569 _cell_angle_beta 104.62019834 _cell_angle_gamma 90.74922786 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs4Mn(AsS4)2 _chemical_formula_sum 'Cs8 Mn2 As4 S16' _cell_volume 1010.26330643 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.93205700 0.52181800 0.24988000 1 Cs Cs1 1 0.06794300 0.47818200 0.75012000 1 Cs Cs2 1 0.76098600 0.98242900 0.45615500 1 Cs Cs3 1 0.23901400 0.01757100 0.54384500 1 Cs Cs4 1 0.59893400 0.74290400 0.01517700 1 Cs Cs5 1 0.40106600 0.25709600 0.98482300 1 Cs Cs6 1 0.61841300 0.68301700 0.62405500 1 Cs Cs7 1 0.38158700 0.31698300 0.37594500 1 Mn Mn8 1 0.85082400 0.13924700 0.92738600 1 Mn Mn9 1 0.14917600 0.86075300 0.07261400 1 As As10 1 0.95450200 0.10982200 0.22024000 1 As As11 1 0.04549800 0.89017800 0.77976000 1 As As12 1 0.36284500 0.69346700 0.25367700 1 As As13 1 0.63715500 0.30653300 0.74632300 1 S S14 1 0.98296600 0.88748000 0.22148200 1 S S15 1 0.01703400 0.11252000 0.77851800 1 S S16 1 0.61036400 0.08271200 0.75311300 1 S S17 1 0.38963600 0.91728800 0.24688700 1 S S18 1 0.28470900 0.67224200 0.40965200 1 S S19 1 0.71529100 0.32775800 0.59034800 1 S S20 1 0.80301500 0.39728800 0.92228700 1 S S21 1 0.19698500 0.60271200 0.07771300 1 S S22 1 0.00691800 0.25006200 0.40746400 1 S S23 1 0.99308200 0.74993800 0.59253600 1 S S24 1 0.09270200 0.16060400 0.10885800 1 S S25 1 0.90729800 0.83939600 0.89114200 1 S S26 1 0.73941400 0.13213900 0.10776200 1 S S27 1 0.26058600 0.86786100 0.89223800 1 S S28 1 0.56493800 0.59134500 0.26149100 1 S S29 1 0.43506200 0.40865500 0.73850900 1 " 510508,mp-510508,False,0.0,-1.8714582039285728,2004,"# generated using pymatgen data_Ba2(IrO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28552831 _cell_length_b 8.28552831 _cell_length_c 8.28552831 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2(IrO3)3 _chemical_formula_sum 'Ba4 Ir6 O18' _cell_volume 437.86348149 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00000000 0.00000000 0.37982300 1 Ba Ba1 1 0.00000000 0.37982300 0.00000000 1 Ba Ba2 1 0.62017700 0.62017700 0.62017700 1 Ba Ba3 1 0.37982300 0.00000000 0.00000000 1 Ir Ir4 1 0.34386300 0.50000000 0.84386300 1 Ir Ir5 1 0.84386300 0.34386300 0.50000000 1 Ir Ir6 1 0.50000000 0.15613700 0.65613700 1 Ir Ir7 1 0.15613700 0.65613700 0.50000000 1 Ir Ir8 1 0.50000000 0.84386300 0.34386300 1 Ir Ir9 1 0.65613700 0.50000000 0.15613700 1 O O10 1 0.35887000 0.00000000 0.35887000 1 O O11 1 0.35887000 0.35887000 0.00000000 1 O O12 1 0.00000000 0.64113000 0.64113000 1 O O13 1 0.64113000 0.64113000 0.00000000 1 O O14 1 0.00000000 0.35887000 0.35887000 1 O O15 1 0.64113000 0.00000000 0.64113000 1 O O16 1 0.35948900 0.30974800 0.63799000 1 O O17 1 0.04974000 0.32824200 0.69025200 1 O O18 1 0.72149800 0.36201000 0.67175800 1 O O19 1 0.36201000 0.67175800 0.72149800 1 O O20 1 0.27850200 0.95026000 0.64051100 1 O O21 1 0.63799000 0.35948900 0.30974800 1 O O22 1 0.30974800 0.63799000 0.35948900 1 O O23 1 0.69025200 0.04974000 0.32824200 1 O O24 1 0.95026000 0.64051100 0.27850200 1 O O25 1 0.67175800 0.72149800 0.36201000 1 O O26 1 0.64051100 0.27850200 0.95026000 1 O O27 1 0.32824200 0.69025200 0.04974000 1 " 441,mp-441,False,0.0,-1.1377745350000004,2004,"# generated using pymatgen data_Rb2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08732247 _cell_length_b 6.08732247 _cell_length_c 6.08732247 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Te _chemical_formula_sum 'Rb2 Te1' _cell_volume 159.50119049 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.25000000 0.25000000 1 Rb Rb1 1 0.75000000 0.75000000 0.75000000 1 Te Te2 1 0.00000000 0.00000000 0.00000000 1 " 644499,mp-644499,False,0.0,-0.6636485225,2004,"# generated using pymatgen data_CeCoGeH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.00099600 _cell_length_b 4.00099600 _cell_length_c 7.44878100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeCoGeH _chemical_formula_sum 'Ce2 Co2 Ge2 H2' _cell_volume 119.23985528 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.00000000 0.32464500 1 Ce Ce1 1 0.00000000 0.50000000 0.67535500 1 Co Co2 1 0.50000000 0.50000000 0.00000000 1 Co Co3 1 0.00000000 0.00000000 0.00000000 1 Ge Ge4 1 0.50000000 0.00000000 0.82877300 1 Ge Ge5 1 0.00000000 0.50000000 0.17122700 1 H H6 1 0.00000000 0.00000000 0.50000000 1 H H7 1 0.50000000 0.50000000 0.50000000 1 " 570196,mp-570196,False,0.01964226194444496,-0.7616906661111105,2004,"# generated using pymatgen data_Zr5Sb4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.85183390 _cell_length_b 8.85183390 _cell_length_c 5.96452200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999926 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr5Sb4 _chemical_formula_sum 'Zr10 Sb8' _cell_volume 404.73689155 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.28074300 0.28074300 0.75000000 1 Zr Zr1 1 0.71925700 0.71925700 0.25000000 1 Zr Zr2 1 0.71925700 0.00000000 0.75000000 1 Zr Zr3 1 0.00000000 0.28074300 0.25000000 1 Zr Zr4 1 0.33333300 0.66666700 0.50000000 1 Zr Zr5 1 0.66666700 0.33333300 0.50000000 1 Zr Zr6 1 0.00000000 0.71925700 0.75000000 1 Zr Zr7 1 0.33333300 0.66666700 0.00000000 1 Zr Zr8 1 0.28074300 0.00000000 0.25000000 1 Zr Zr9 1 0.66666700 0.33333300 0.00000000 1 Sb Sb10 1 0.00000000 0.00000000 0.50000000 1 Sb Sb11 1 0.61032500 0.61032500 0.75000000 1 Sb Sb12 1 0.38967500 0.00000000 0.75000000 1 Sb Sb13 1 0.00000000 0.00000000 0.00000000 1 Sb Sb14 1 0.61032500 0.00000000 0.25000000 1 Sb Sb15 1 0.38967500 0.38967500 0.25000000 1 Sb Sb16 1 0.00000000 0.38967500 0.75000000 1 Sb Sb17 1 0.00000000 0.61032500 0.25000000 1 " 510456,mp-510456,False,0.0,-2.4660734954545465,2004,"# generated using pymatgen data_Zr(MoO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95986569 _cell_length_b 5.95986569 _cell_length_c 6.58136000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999655 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(MoO4)2 _chemical_formula_sum 'Zr1 Mo2 O8' _cell_volume 202.45067979 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.00000000 0.00000000 0.00000000 1 Mo Mo1 1 0.33333300 0.66666700 0.27578300 1 Mo Mo2 1 0.66666700 0.33333300 0.72421700 1 O O3 1 0.66666700 0.33333300 0.46188400 1 O O4 1 0.33333300 0.66666700 0.53811600 1 O O5 1 0.83272900 0.16727100 0.81715100 1 O O6 1 0.16727100 0.83272900 0.18284900 1 O O7 1 0.16727100 0.33454200 0.18284900 1 O O8 1 0.66545800 0.83272900 0.18284900 1 O O9 1 0.33454200 0.16727100 0.81715100 1 O O10 1 0.83272900 0.66545800 0.81715100 1 " 1106039,mp-1106039,False,0.0016579349999998882,-0.7581742499999997,2004,"# generated using pymatgen data_SmAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.08193578 _cell_length_b 4.08193578 _cell_length_c 20.68530300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.11552993 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmAs2Au _chemical_formula_sum 'Sm4 As8 Au4' _cell_volume 344.66194820 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.73473700 0.26526300 0.38272400 1 Sm Sm1 1 0.26526300 0.73473700 0.61727600 1 Sm Sm2 1 0.23473700 0.76526300 0.11727600 1 Sm Sm3 1 0.76526300 0.23473700 0.88272400 1 As As4 1 0.23443500 0.76556500 0.34309600 1 As As5 1 0.76556500 0.23443500 0.65690400 1 As As6 1 0.73443500 0.26556500 0.15690400 1 As As7 1 0.26556500 0.73443500 0.84309600 1 As As8 1 0.77581700 0.77581700 0.50000000 1 As As9 1 0.72418300 0.72418300 0.00000000 1 As As10 1 0.22418300 0.22418300 0.50000000 1 As As11 1 0.27581700 0.27581700 0.00000000 1 Au Au12 1 0.73137600 0.76862400 0.25000000 1 Au Au13 1 0.76862400 0.73137600 0.75000000 1 Au Au14 1 0.26862400 0.23137600 0.75000000 1 Au Au15 1 0.23137600 0.26862400 0.25000000 1 " 555580,mp-555580,False,0.0,-3.259016198476191,2004,"# generated using pymatgen data_SrZr4(PO4)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.38707760 _cell_length_b 9.38707760 _cell_length_c 9.38707776 _cell_angle_alpha 56.29904110 _cell_angle_beta 56.29904110 _cell_angle_gamma 56.29903671 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZr4(PO4)6 _chemical_formula_sum 'Sr1 Zr4 P6 O24' _cell_volume 534.81245941 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.50000000 0.50000000 1 Zr Zr1 1 0.85616600 0.85616600 0.85616600 1 Zr Zr2 1 0.14383400 0.14383400 0.14383400 1 Zr Zr3 1 0.35024900 0.35024900 0.35024900 1 Zr Zr4 1 0.64975100 0.64975100 0.64975100 1 P P5 1 0.04323400 0.74490700 0.46834800 1 P P6 1 0.74490700 0.46834800 0.04323400 1 P P7 1 0.46834800 0.04323400 0.74490700 1 P P8 1 0.53165200 0.95676600 0.25509300 1 P P9 1 0.95676600 0.25509300 0.53165200 1 P P10 1 0.25509300 0.53165200 0.95676600 1 O O11 1 0.31269600 0.04362700 0.93118800 1 O O12 1 0.29843400 0.49868500 0.11156800 1 O O13 1 0.74399600 0.64488000 0.01965300 1 O O14 1 0.49868500 0.11156800 0.29843400 1 O O15 1 0.23095100 0.59292800 0.41253600 1 O O16 1 0.50131500 0.88843200 0.70156600 1 O O17 1 0.68730400 0.95637300 0.06881200 1 O O18 1 0.01965300 0.74399600 0.64488000 1 O O19 1 0.41253600 0.23095100 0.59292800 1 O O20 1 0.40707200 0.58746400 0.76904900 1 O O21 1 0.98034700 0.25600400 0.35512000 1 O O22 1 0.76904900 0.40707200 0.58746400 1 O O23 1 0.88843200 0.70156600 0.50131500 1 O O24 1 0.70156600 0.50131500 0.88843200 1 O O25 1 0.11156800 0.29843400 0.49868500 1 O O26 1 0.95637300 0.06881200 0.68730400 1 O O27 1 0.59292800 0.41253600 0.23095100 1 O O28 1 0.35512000 0.98034700 0.25600400 1 O O29 1 0.06881200 0.68730400 0.95637300 1 O O30 1 0.04362700 0.93118800 0.31269600 1 O O31 1 0.58746400 0.76904900 0.40707200 1 O O32 1 0.25600400 0.35512000 0.98034700 1 O O33 1 0.93118800 0.31269600 0.04362700 1 O O34 1 0.64488000 0.01965300 0.74399600 1 " 1192812,mp-1192812,False,0.0,-1.4303080599722904,2004,"# generated using pymatgen data_CsSmGeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.86801200 _cell_length_b 7.19750800 _cell_length_c 18.94725300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSmGeSe4 _chemical_formula_sum 'Cs4 Sm4 Ge4 Se16' _cell_volume 936.61143513 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.99484900 0.50648800 0.46844200 1 Cs Cs1 1 0.50515100 0.49351200 0.96844200 1 Cs Cs2 1 0.49484900 0.99351200 0.53155800 1 Cs Cs3 1 0.00515100 0.00648800 0.03155800 1 Sm Sm4 1 0.79288100 0.01901900 0.77265800 1 Sm Sm5 1 0.70711900 0.98098100 0.27265800 1 Sm Sm6 1 0.29288100 0.48098100 0.22734200 1 Sm Sm7 1 0.20711900 0.51901900 0.72734200 1 Ge Ge8 1 0.71041700 0.48332600 0.66692200 1 Ge Ge9 1 0.78958300 0.51667400 0.16692200 1 Ge Ge10 1 0.21041700 0.01667400 0.33307800 1 Ge Ge11 1 0.28958300 0.98332600 0.83307800 1 Se Se12 1 0.56491200 0.98712400 0.90850700 1 Se Se13 1 0.93508800 0.01287600 0.40850700 1 Se Se14 1 0.06491200 0.51287600 0.09149300 1 Se Se15 1 0.43508800 0.48712400 0.59149300 1 Se Se16 1 0.94443800 0.24418600 0.64656500 1 Se Se17 1 0.55556200 0.75581400 0.14656500 1 Se Se18 1 0.44443800 0.25581400 0.35343500 1 Se Se19 1 0.05556200 0.74418600 0.85343500 1 Se Se20 1 0.90402400 0.75643000 0.65453000 1 Se Se21 1 0.59597600 0.24357000 0.15453000 1 Se Se22 1 0.40402400 0.74357000 0.34547000 1 Se Se23 1 0.09597600 0.25643000 0.84547000 1 Se Se24 1 0.59791100 0.41384800 0.78285600 1 Se Se25 1 0.90208900 0.58615200 0.28285600 1 Se Se26 1 0.09791100 0.08615200 0.21714400 1 Se Se27 1 0.40208900 0.91384800 0.71714400 1 " 555254,mp-555254,False,0.14835133920174481,-0.7880471008035711,2004,"# generated using pymatgen data_MoC3S2Cl7O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.33117800 _cell_length_b 8.37877300 _cell_length_c 9.00111091 _cell_angle_alpha 72.35173108 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MoC3S2Cl7O _chemical_formula_sum 'Mo2 C6 S4 Cl14 O2' _cell_volume 742.48884324 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mo Mo0 1 0.76914600 0.43419000 0.87901100 1 Mo Mo1 1 0.23085400 0.43419000 0.37901100 1 C C2 1 0.33494800 0.92151000 0.95757000 1 C C3 1 0.77307200 0.85308900 0.40474100 1 C C4 1 0.66505200 0.92151000 0.45757000 1 C C5 1 0.69254100 0.05955500 0.50947500 1 C C6 1 0.22692800 0.85308900 0.90474100 1 C C7 1 0.30745900 0.05955500 0.00947500 1 S S8 1 0.92036400 0.94077500 0.41661900 1 S S9 1 0.14990000 0.12102100 0.00550800 1 S S10 1 0.85010000 0.12102100 0.50550800 1 S S11 1 0.07963600 0.94077500 0.91661900 1 Cl Cl12 1 0.18936700 0.71754500 0.36603800 1 Cl Cl13 1 0.82122900 0.14080700 0.97910800 1 Cl Cl14 1 0.51342900 0.84429500 0.45734200 1 Cl Cl15 1 0.81063300 0.71754500 0.86603800 1 Cl Cl16 1 0.95284000 0.45342900 0.71584300 1 Cl Cl17 1 0.76685000 0.69428900 0.32773700 1 Cl Cl18 1 0.58098000 0.17041100 0.57164800 1 Cl Cl19 1 0.68073100 0.40263700 0.13077700 1 Cl Cl20 1 0.17877100 0.14080700 0.47910800 1 Cl Cl21 1 0.04716000 0.45342900 0.21584300 1 Cl Cl22 1 0.41902000 0.17041100 0.07164800 1 Cl Cl23 1 0.31926900 0.40263700 0.63077700 1 Cl Cl24 1 0.23315000 0.69428900 0.82773700 1 Cl Cl25 1 0.48657100 0.84429500 0.95734200 1 O O26 1 0.64009200 0.44550700 0.76009400 1 O O27 1 0.35990800 0.44550700 0.26009400 1 " 383,mp-383,False,0.056943888333333526,-1.0808306466666666,2004,"# generated using pymatgen data_Rb2Te _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.14223428 _cell_length_b 6.14223428 _cell_length_c 8.14847100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000299 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2Te _chemical_formula_sum 'Rb4 Te2' _cell_volume 266.23153579 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.00000000 0.00000000 0.00000000 1 Rb Rb1 1 0.00000000 0.00000000 0.50000000 1 Rb Rb2 1 0.33333300 0.66666700 0.25000000 1 Rb Rb3 1 0.66666700 0.33333300 0.75000000 1 Te Te4 1 0.66666700 0.33333300 0.25000000 1 Te Te5 1 0.33333300 0.66666700 0.75000000 1 " 542426,mp-542426,False,0.020994675208333646,-0.4249051389062499,2004,"# generated using pymatgen data_CuHgSI _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.08468100 _cell_length_b 7.21020300 _cell_length_c 8.51179500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuHgSI _chemical_formula_sum 'Cu4 Hg4 S4 I4' _cell_volume 434.79941175 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.29611600 0.08136200 0.36027900 1 Cu Cu1 1 0.79611600 0.91863800 0.63972100 1 Cu Cu2 1 0.79611600 0.41863800 0.86027900 1 Cu Cu3 1 0.29611600 0.58136200 0.13972100 1 Hg Hg4 1 0.18461300 0.03201600 0.95179300 1 Hg Hg5 1 0.68461300 0.96798400 0.04820700 1 Hg Hg6 1 0.68461300 0.46798400 0.45179300 1 Hg Hg7 1 0.18461300 0.53201600 0.54820700 1 S S8 1 0.87564300 0.11301500 0.84079600 1 S S9 1 0.37564300 0.88698500 0.15920400 1 S S10 1 0.37564300 0.38698500 0.34079600 1 S S11 1 0.87564300 0.61301500 0.65920400 1 I I12 1 0.41009800 0.91388300 0.62225400 1 I I13 1 0.91009800 0.08611700 0.37774600 1 I I14 1 0.91009800 0.58611700 0.12225400 1 I I15 1 0.41009800 0.41388300 0.87774600 1 " 555844,mp-555844,False,0.00657371949999952,-0.8924716758362067,2004,"# generated using pymatgen data_MnSbS2Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.82151100 _cell_length_b 9.57198100 _cell_length_c 12.36707500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnSbS2Cl _chemical_formula_sum 'Mn4 Sb4 S8 Cl4' _cell_volume 452.38056272 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.25000000 0.49620200 0.76383800 1 Mn Mn1 1 0.75000000 0.50379800 0.23616200 1 Mn Mn2 1 0.25000000 0.99620200 0.73616200 1 Mn Mn3 1 0.75000000 0.00379800 0.26383800 1 Sb Sb4 1 0.75000000 0.81130900 0.96336700 1 Sb Sb5 1 0.75000000 0.31130900 0.53663300 1 Sb Sb6 1 0.25000000 0.68869100 0.46336700 1 Sb Sb7 1 0.25000000 0.18869100 0.03663300 1 S S8 1 0.25000000 0.25377900 0.67551300 1 S S9 1 0.75000000 0.74622100 0.32448700 1 S S10 1 0.75000000 0.05051100 0.88229400 1 S S11 1 0.75000000 0.24622100 0.17551300 1 S S12 1 0.25000000 0.94948900 0.11770600 1 S S13 1 0.25000000 0.75377900 0.82448700 1 S S14 1 0.75000000 0.55051100 0.61770600 1 S S15 1 0.25000000 0.44948900 0.38229400 1 Cl Cl16 1 0.75000000 0.93583600 0.61417600 1 Cl Cl17 1 0.75000000 0.43583600 0.88582400 1 Cl Cl18 1 0.25000000 0.06416400 0.38582400 1 Cl Cl19 1 0.25000000 0.56416400 0.11417600 1 " 510462,mp-510462,False,0.0,-1.3051808504885056,2004,"# generated using pymatgen data_CsDyZnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96785507 _cell_length_b 8.96785507 _cell_length_c 11.74749400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.39603541 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsDyZnTe3 _chemical_formula_sum 'Cs2 Dy2 Zn2 Te6' _cell_volume 452.30724845 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25381500 0.74618500 0.75000000 1 Cs Cs1 1 0.74618500 0.25381500 0.25000000 1 Dy Dy2 1 0.00000000 0.00000000 0.00000000 1 Dy Dy3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53797700 0.46202300 0.75000000 1 Zn Zn5 1 0.46202300 0.53797700 0.25000000 1 Te Te6 1 0.61874200 0.38125800 0.94227900 1 Te Te7 1 0.38125800 0.61874200 0.05772100 1 Te Te8 1 0.38125800 0.61874200 0.44227900 1 Te Te9 1 0.61874200 0.38125800 0.55772100 1 Te Te10 1 0.94189900 0.05810100 0.75000000 1 Te Te11 1 0.05810100 0.94189900 0.25000000 1 " 557122,mp-557122,False,0.0,-1.1640529226822913,2004,"# generated using pymatgen data_RbAu(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.26364265 _cell_length_b 6.26364265 _cell_length_c 7.74295498 _cell_angle_alpha 64.86889947 _cell_angle_beta 64.86889947 _cell_angle_gamma 50.75483333 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbAu(SeO4)2 _chemical_formula_sum 'Rb1 Au1 Se2 O8' _cell_volume 207.65180089 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 Au Au1 1 0.00000000 0.00000000 0.00000000 1 Se Se2 1 0.30352800 0.30352800 0.15424900 1 Se Se3 1 0.69647200 0.69647200 0.84575100 1 O O4 1 0.85031300 0.85031300 0.66717200 1 O O5 1 0.67105800 0.67105800 0.07186500 1 O O6 1 0.14968700 0.14968700 0.33282800 1 O O7 1 0.32894200 0.32894200 0.92813500 1 O O8 1 0.63171100 0.13234600 0.20536300 1 O O9 1 0.36828900 0.86765400 0.79463700 1 O O10 1 0.13234600 0.63171100 0.20536300 1 O O11 1 0.86765400 0.36828900 0.79463700 1 " 567852,mp-567852,False,0.0,-0.4652101014285707,2004,"# generated using pymatgen data_SmCo9Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.90718986 _cell_length_b 7.90718986 _cell_length_c 7.90718986 _cell_angle_alpha 121.48396962 _cell_angle_beta 121.48396962 _cell_angle_gamma 87.44834965 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmCo9Si4 _chemical_formula_sum 'Sm2 Co18 Si8' _cell_volume 341.37482374 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.25000000 0.25000000 0.00000000 1 Sm Sm1 1 0.75000000 0.75000000 0.00000000 1 Co Co2 1 0.05014100 0.55014100 0.23942100 1 Co Co3 1 0.68928000 0.18928000 0.23942100 1 Co Co4 1 0.00000000 0.50000000 0.50000000 1 Co Co5 1 0.92951000 0.19935800 0.12886800 1 Co Co6 1 0.80064200 0.92951000 0.73015300 1 Co Co7 1 0.44985900 0.68928000 0.50000000 1 Co Co8 1 0.07049000 0.80064200 0.87113200 1 Co Co9 1 0.81072000 0.05014100 0.50000000 1 Co Co10 1 0.55014100 0.31072000 0.50000000 1 Co Co11 1 0.94985900 0.44985900 0.76057900 1 Co Co12 1 0.18928000 0.94985900 0.50000000 1 Co Co13 1 0.30064200 0.57049000 0.87113200 1 Co Co14 1 0.57049000 0.69935800 0.26984700 1 Co Co15 1 0.42951000 0.30064200 0.73015300 1 Co Co16 1 0.19935800 0.07049000 0.26984700 1 Co Co17 1 0.69935800 0.42951000 0.12886800 1 Co Co18 1 0.50000000 0.00000000 0.50000000 1 Co Co19 1 0.31072000 0.81072000 0.76057900 1 Si Si20 1 0.04740400 0.20982500 0.50000000 1 Si Si21 1 0.20982500 0.70982500 0.16242000 1 Si Si22 1 0.79017500 0.29017500 0.83758000 1 Si Si23 1 0.45259600 0.95259600 0.16242000 1 Si Si24 1 0.54740400 0.04740400 0.83758000 1 Si Si25 1 0.95259600 0.79017500 0.50000000 1 Si Si26 1 0.29017500 0.45259600 0.50000000 1 Si Si27 1 0.70982500 0.54740400 0.50000000 1 " 510460,mp-510460,False,0.0,-1.3685269171551724,2004,"# generated using pymatgen data_CsLaZnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.88004605 _cell_length_b 8.88004605 _cell_length_c 12.26588100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 149.98271285 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsLaZnTe3 _chemical_formula_sum 'Cs2 La2 Zn2 Te6' _cell_volume 483.86706958 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25677900 0.74322100 0.75000000 1 Cs Cs1 1 0.74322100 0.25677900 0.25000000 1 La La2 1 0.00000000 0.00000000 0.00000000 1 La La3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.45986200 0.54013800 0.25000000 1 Zn Zn5 1 0.54013800 0.45986200 0.75000000 1 Te Te6 1 0.05669100 0.94330900 0.25000000 1 Te Te7 1 0.62370200 0.37629800 0.56690900 1 Te Te8 1 0.62370200 0.37629800 0.93309100 1 Te Te9 1 0.94330900 0.05669100 0.75000000 1 Te Te10 1 0.37629800 0.62370200 0.06690900 1 Te Te11 1 0.37629800 0.62370200 0.43309100 1 " 567873,mp-567873,False,0.0,-1.4130037084821427,2004,"# generated using pymatgen data_RbSmGeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85565100 _cell_length_b 7.12173600 _cell_length_c 18.12534600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSmGeSe4 _chemical_formula_sum 'Rb4 Sm4 Ge4 Se16' _cell_volume 884.95436776 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50986200 0.99512000 0.53145900 1 Rb Rb1 1 0.99013800 0.00488000 0.03145900 1 Rb Rb2 1 0.00986200 0.50488000 0.46854100 1 Rb Rb3 1 0.49013800 0.49512000 0.96854100 1 Sm Sm4 1 0.79270400 0.02076500 0.77423700 1 Sm Sm5 1 0.29270400 0.47923500 0.22576300 1 Sm Sm6 1 0.20729600 0.52076500 0.72576300 1 Sm Sm7 1 0.70729600 0.97923500 0.27423700 1 Ge Ge8 1 0.78978100 0.51378200 0.16371300 1 Ge Ge9 1 0.21021900 0.01378200 0.33628700 1 Ge Ge10 1 0.71021900 0.48621800 0.66371300 1 Ge Ge11 1 0.28978100 0.98621800 0.83628700 1 Se Se12 1 0.09955800 0.08312700 0.21484500 1 Se Se13 1 0.44559400 0.25524400 0.35805000 1 Se Se14 1 0.56288200 0.98692900 0.91516100 1 Se Se15 1 0.09582900 0.26252100 0.85092300 1 Se Se16 1 0.94559400 0.24475600 0.64195000 1 Se Se17 1 0.40417100 0.73747900 0.35092300 1 Se Se18 1 0.59582900 0.23747900 0.14907700 1 Se Se19 1 0.40044200 0.91687300 0.71484500 1 Se Se20 1 0.90044200 0.58312700 0.28515500 1 Se Se21 1 0.59955800 0.41687300 0.78515500 1 Se Se22 1 0.43711800 0.48692900 0.58483900 1 Se Se23 1 0.90417100 0.76252100 0.64907700 1 Se Se24 1 0.93711800 0.01307100 0.41516100 1 Se Se25 1 0.55440600 0.75524400 0.14195000 1 Se Se26 1 0.06288200 0.51307100 0.08483900 1 Se Se27 1 0.05440600 0.74475600 0.85805000 1 " 644483,mp-644483,False,0.0,-0.43105062200000005,2004,"# generated using pymatgen data_Ti3SnH _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17760000 _cell_length_b 4.17760000 _cell_length_c 4.17760000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3SnH _chemical_formula_sum 'Ti3 Sn1 H1' _cell_volume 72.90890294 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.50000000 0.00000000 0.50000000 1 Ti Ti1 1 0.00000000 0.50000000 0.50000000 1 Ti Ti2 1 0.50000000 0.50000000 0.00000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 H H4 1 0.50000000 0.50000000 0.50000000 1 " 545783,mp-545783,False,0.021211002000000256,-2.212216831,2004,"# generated using pymatgen data_BaBiO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.42811300 _cell_length_b 4.42811300 _cell_length_c 4.42811300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaBiO3 _chemical_formula_sum 'Ba1 Bi1 O3' _cell_volume 86.82725776 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.50000000 1 Bi Bi1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 0.50000000 0.00000000 1 O O3 1 0.50000000 0.00000000 0.00000000 1 O O4 1 0.00000000 0.00000000 0.50000000 1 " 568949,mp-568949,False,0.02260464250000016,-1.1281433029166665,2004,"# generated using pymatgen data_TlBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.71707429 _cell_length_b 6.71707429 _cell_length_c 5.06230700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 141.09978447 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlBr _chemical_formula_sum 'Tl2 Br2' _cell_volume 143.43161957 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.38570400 0.61429600 0.75000000 1 Tl Tl1 1 0.61429600 0.38570400 0.25000000 1 Br Br2 1 0.86760200 0.13239800 0.25000000 1 Br Br3 1 0.13239800 0.86760200 0.75000000 1 " 672266,mp-672266,False,0.2629087401990713,-1.5342209659027783,2004,"# generated using pymatgen data_CSNOF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16110900 _cell_length_b 9.65333553 _cell_length_c 10.60846322 _cell_angle_alpha 73.21995877 _cell_angle_beta 84.78719767 _cell_angle_gamma 84.90603919 _symmetry_Int_Tables_number 1 _chemical_formula_structural CSNOF5 _chemical_formula_sum 'C4 S4 N4 O4 F20' _cell_volume 502.85027066 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.72609800 0.39535500 0.89781100 1 C C1 1 0.27390200 0.60464500 0.10218900 1 C C2 1 0.23619800 0.05771700 0.10633800 1 C C3 1 0.76380200 0.94228300 0.89366200 1 S S4 1 0.99490100 0.58325200 0.71455600 1 S S5 1 0.00509900 0.41674800 0.28544400 1 S S6 1 0.50090600 0.91123500 0.30858000 1 S S7 1 0.49909400 0.08876500 0.69142000 1 N N8 1 0.93661300 0.43636400 0.84333400 1 N N9 1 0.06338700 0.56363600 0.15666600 1 N N10 1 0.43046000 0.98185500 0.14894100 1 N N11 1 0.56954000 0.01814500 0.85105900 1 O O12 1 0.54027100 0.34342800 0.95917300 1 O O13 1 0.45972900 0.65657200 0.04082700 1 O O14 1 0.06191100 0.12959300 0.05203600 1 O O15 1 0.93808900 0.87040700 0.94796400 1 F F16 1 0.06120400 0.72233500 0.59302000 1 F F17 1 0.93879600 0.27766500 0.40698000 1 F F18 1 0.81620900 0.53219600 0.62120200 1 F F19 1 0.18379100 0.46780400 0.37879800 1 F F20 1 0.74424300 0.67806600 0.75735600 1 F F21 1 0.25575700 0.32193400 0.24264400 1 F F22 1 0.17407500 0.64150600 0.80283100 1 F F23 1 0.82592500 0.35849400 0.19716900 1 F F24 1 0.24572200 0.49622200 0.66721900 1 F F25 1 0.75427800 0.50377800 0.33278100 1 F F26 1 0.57786500 0.84118100 0.45805300 1 F F27 1 0.42213500 0.15881900 0.54194700 1 F F28 1 0.23048800 0.97767000 0.36506700 1 F F29 1 0.76951200 0.02233000 0.63493300 1 F F30 1 0.36209800 0.76466000 0.31837900 1 F F31 1 0.63790200 0.23534000 0.68162100 1 F F32 1 0.77163600 0.84218700 0.25847500 1 F F33 1 0.22836400 0.15781300 0.74152500 1 F F34 1 0.64177600 0.05451400 0.30569800 1 F F35 1 0.35822400 0.94548600 0.69430200 1 " 542482,mp-542482,False,0.004165702045456854,-1.3177022958772533,2004,"# generated using pymatgen data_CsEr2Cu3Se5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63361152 _cell_length_b 7.63361152 _cell_length_c 17.27301300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 148.70124473 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsEr2Cu3Se5 _chemical_formula_sum 'Cs2 Er4 Cu6 Se10' _cell_volume 522.89467568 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.06116500 0.93883500 0.75000000 1 Cs Cs1 1 0.93883500 0.06116500 0.25000000 1 Er Er2 1 0.80795400 0.19204600 0.59148800 1 Er Er3 1 0.19204600 0.80795400 0.40851200 1 Er Er4 1 0.19204600 0.80795400 0.09148800 1 Er Er5 1 0.80795400 0.19204600 0.90851200 1 Cu Cu6 1 0.34443200 0.65556800 0.75000000 1 Cu Cu7 1 0.65556800 0.34443200 0.25000000 1 Cu Cu8 1 0.58324500 0.41675500 0.96678300 1 Cu Cu9 1 0.41675500 0.58324500 0.03321700 1 Cu Cu10 1 0.41675500 0.58324500 0.46678300 1 Cu Cu11 1 0.58324500 0.41675500 0.53321700 1 Se Se12 1 0.76190400 0.23809600 0.75000000 1 Se Se13 1 0.23809600 0.76190400 0.25000000 1 Se Se14 1 0.56200800 0.43799200 0.38786400 1 Se Se15 1 0.43799200 0.56200800 0.61213600 1 Se Se16 1 0.43799200 0.56200800 0.88786400 1 Se Se17 1 0.56200800 0.43799200 0.11213600 1 Se Se18 1 0.83065100 0.16934900 0.42977600 1 Se Se19 1 0.16934900 0.83065100 0.57022400 1 Se Se20 1 0.16934900 0.83065100 0.92977600 1 Se Se21 1 0.83065100 0.16934900 0.07022400 1 " 556688,mp-556688,False,0.002490529999995772,-2.745951068269231,2004,"# generated using pymatgen data_Ba2V2ZnO8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.44960200 _cell_length_b 6.27053100 _cell_length_c 8.06773148 _cell_angle_alpha 89.67164439 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2V2ZnO8 _chemical_formula_sum 'Ba8 V8 Zn4 O32' _cell_volume 832.15459826 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.54251200 0.26296400 0.63879900 1 Ba Ba1 1 0.04251200 0.23703600 0.36120100 1 Ba Ba2 1 0.95748800 0.76296400 0.63879900 1 Ba Ba3 1 0.62925900 0.22266300 0.14371600 1 Ba Ba4 1 0.12925900 0.27733700 0.85628400 1 Ba Ba5 1 0.45748800 0.73703600 0.36120100 1 Ba Ba6 1 0.37074100 0.77733700 0.85628400 1 Ba Ba7 1 0.87074100 0.72266300 0.14371600 1 V V8 1 0.33028600 0.23587300 0.59500600 1 V V9 1 0.83028600 0.26412700 0.40499400 1 V V10 1 0.90895000 0.24635900 0.87640300 1 V V11 1 0.66971400 0.76412700 0.40499400 1 V V12 1 0.59105000 0.74635900 0.87640300 1 V V13 1 0.09105000 0.75364100 0.12359700 1 V V14 1 0.16971400 0.73587300 0.59500600 1 V V15 1 0.40895000 0.25364100 0.12359700 1 Zn Zn16 1 0.75003900 0.00222300 0.72702400 1 Zn Zn17 1 0.25003900 0.49777700 0.27297600 1 Zn Zn18 1 0.74996100 0.50222300 0.72702400 1 Zn Zn19 1 0.24996100 0.99777700 0.27297600 1 O O20 1 0.61273800 0.53293200 0.39680600 1 O O21 1 0.64643500 0.99140900 0.85041100 1 O O22 1 0.02362800 0.77398800 0.28429500 1 O O23 1 0.78256700 0.31371900 0.22110500 1 O O24 1 0.65197800 0.50873900 0.86890400 1 O O25 1 0.52362800 0.72601200 0.71570500 1 O O26 1 0.47637200 0.27398800 0.28429500 1 O O27 1 0.28256700 0.18628100 0.77889500 1 O O28 1 0.03350300 0.73938900 0.94765800 1 O O29 1 0.14643500 0.50859100 0.14958900 1 O O30 1 0.39938300 0.02887900 0.57590300 1 O O31 1 0.15197800 0.99126100 0.13109600 1 O O32 1 0.38726200 0.46706800 0.60319400 1 O O33 1 0.96649700 0.26061100 0.05234200 1 O O34 1 0.88726200 0.03293200 0.39680600 1 O O35 1 0.24283700 0.74668700 0.42194600 1 O O36 1 0.46649700 0.23938900 0.94765800 1 O O37 1 0.11273800 0.96706800 0.60319400 1 O O38 1 0.34802200 0.49126100 0.13109600 1 O O39 1 0.74283700 0.75331300 0.57805400 1 O O40 1 0.25716300 0.24668700 0.42194600 1 O O41 1 0.89938300 0.47112100 0.42409700 1 O O42 1 0.21743300 0.68628100 0.77889500 1 O O43 1 0.35356500 0.00859100 0.14958900 1 O O44 1 0.97637200 0.22601200 0.71570500 1 O O45 1 0.75716300 0.25331300 0.57805400 1 O O46 1 0.53350300 0.76061100 0.05234200 1 O O47 1 0.85356500 0.49140900 0.85041100 1 O O48 1 0.84802200 0.00873900 0.86890400 1 O O49 1 0.60061700 0.97112100 0.42409700 1 O O50 1 0.10061700 0.52887900 0.57590300 1 O O51 1 0.71743300 0.81371900 0.22110500 1 " 542664,mp-542664,False,0.013231918437499601,-3.3097892843554693,2004,"# generated using pymatgen data_Ce2SiSeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.28538800 _cell_length_b 7.26030100 _cell_length_c 11.17910300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2SiSeO4 _chemical_formula_sum 'Ce8 Si4 Se4 O16' _cell_volume 510.14504865 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.13221800 0.03447200 0.25000000 1 Ce Ce1 1 0.13221800 0.46552800 0.75000000 1 Ce Ce2 1 0.86778200 0.53447200 0.25000000 1 Ce Ce3 1 0.86778200 0.96552800 0.75000000 1 Ce Ce4 1 0.60746200 0.25000000 0.00000000 1 Ce Ce5 1 0.39253800 0.75000000 0.50000000 1 Ce Ce6 1 0.39253800 0.75000000 0.00000000 1 Ce Ce7 1 0.60746200 0.25000000 0.50000000 1 Si Si8 1 0.11296400 0.25000000 0.00000000 1 Si Si9 1 0.88703600 0.75000000 0.50000000 1 Si Si10 1 0.88703600 0.75000000 0.00000000 1 Si Si11 1 0.11296400 0.25000000 0.50000000 1 Se Se12 1 0.42417800 0.38915700 0.25000000 1 Se Se13 1 0.42417800 0.11084300 0.75000000 1 Se Se14 1 0.57582200 0.88915700 0.25000000 1 Se Se15 1 0.57582200 0.61084300 0.75000000 1 O O16 1 0.04677900 0.76553700 0.11732500 1 O O17 1 0.04677900 0.73446300 0.88267500 1 O O18 1 0.95322100 0.26553700 0.38267500 1 O O19 1 0.95322100 0.23446300 0.61732500 1 O O20 1 0.95322100 0.23446300 0.88267500 1 O O21 1 0.95322100 0.26553700 0.11732500 1 O O22 1 0.04677900 0.73446300 0.61732500 1 O O23 1 0.04677900 0.76553700 0.38267500 1 O O24 1 0.27005600 0.07513900 0.03160200 1 O O25 1 0.27005600 0.42486100 0.96839800 1 O O26 1 0.72994400 0.57513900 0.46839800 1 O O27 1 0.72994400 0.92486100 0.53160200 1 O O28 1 0.72994400 0.92486100 0.96839800 1 O O29 1 0.72994400 0.57513900 0.03160200 1 O O30 1 0.27005600 0.42486100 0.53160200 1 O O31 1 0.27005600 0.07513900 0.46839800 1 " 567558,mp-567558,False,0.0,-1.528475871149425,2004,"# generated using pymatgen data_CsAgCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.13585400 _cell_length_b 5.13585400 _cell_length_c 10.00523100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsAgCl2 _chemical_formula_sum 'Cs2 Ag2 Cl4' _cell_volume 263.90794116 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.50000000 0.00000000 0.70113300 1 Cs Cs1 1 0.00000000 0.50000000 0.29886700 1 Ag Ag2 1 0.00000000 0.50000000 0.90144400 1 Ag Ag3 1 0.50000000 0.00000000 0.09855600 1 Cl Cl4 1 0.00000000 0.50000000 0.64674400 1 Cl Cl5 1 0.50000000 0.00000000 0.35325600 1 Cl Cl6 1 0.50000000 0.50000000 0.00000000 1 Cl Cl7 1 0.00000000 0.00000000 0.00000000 1 " 567528,mp-567528,False,0.011459995923077226,-0.35996680179487145,2004,"# generated using pymatgen data_Li17(AgSn2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.07282206 _cell_length_b 8.07282206 _cell_length_c 8.52898800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000048 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li17(AgSn2)3 _chemical_formula_sum 'Li17 Ag3 Sn6' _cell_volume 481.36985819 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.00000000 0.29881900 0.33003900 1 Li Li1 1 0.29881900 0.00000000 0.33003900 1 Li Li2 1 0.64837700 0.00000000 0.83229100 1 Li Li3 1 0.00000000 0.65476300 0.15474900 1 Li Li4 1 0.34523700 0.34523700 0.15474900 1 Li Li5 1 0.70118100 0.70118100 0.33003900 1 Li Li6 1 0.33333300 0.66666700 0.66732200 1 Li Li7 1 0.00000000 0.30999700 0.64982800 1 Li Li8 1 0.33333300 0.66666700 0.33928700 1 Li Li9 1 0.30999700 0.00000000 0.64982800 1 Li Li10 1 0.00000000 0.64837700 0.83229100 1 Li Li11 1 0.66666700 0.33333300 0.33928700 1 Li Li12 1 0.35162300 0.35162300 0.83229100 1 Li Li13 1 0.65476300 0.00000000 0.15474900 1 Li Li14 1 0.69000300 0.69000300 0.64982800 1 Li Li15 1 0.66666700 0.33333300 0.66732200 1 Li Li16 1 0.00000000 0.00000000 0.85727500 1 Ag Ag17 1 0.00000000 0.00000000 0.50518100 1 Ag Ag18 1 0.33333300 0.66666700 0.00104900 1 Ag Ag19 1 0.66666700 0.33333300 0.00104900 1 Sn Sn20 1 0.00000000 0.64550000 0.49585100 1 Sn Sn21 1 0.64550000 0.00000000 0.49585100 1 Sn Sn22 1 0.31534500 0.00000000 0.99070000 1 Sn Sn23 1 0.35450000 0.35450000 0.49585100 1 Sn Sn24 1 0.00000000 0.31534500 0.99070000 1 Sn Sn25 1 0.68465500 0.68465500 0.99070000 1 " 567517,mp-567517,False,0.0,-0.8354718450000015,2004,"# generated using pymatgen data_Er5(CoTe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.72046423 _cell_length_b 7.72046423 _cell_length_c 14.94901500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.66123904 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er5(CoTe)2 _chemical_formula_sum 'Er10 Co4 Te4' _cell_volume 436.58713728 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.60650900 0.39349100 0.25000000 1 Er Er1 1 0.74122500 0.25877500 0.63122200 1 Er Er2 1 0.96153800 0.03846200 0.12659500 1 Er Er3 1 0.03846200 0.96153800 0.87340500 1 Er Er4 1 0.39349100 0.60650900 0.75000000 1 Er Er5 1 0.96153800 0.03846200 0.37340500 1 Er Er6 1 0.03846200 0.96153800 0.62659500 1 Er Er7 1 0.25877500 0.74122500 0.13122200 1 Er Er8 1 0.25877500 0.74122500 0.36877800 1 Er Er9 1 0.74122500 0.25877500 0.86877800 1 Co Co10 1 0.41226800 0.58773200 0.25000000 1 Co Co11 1 0.58773200 0.41226800 0.75000000 1 Co Co12 1 0.81950500 0.18049500 0.25000000 1 Co Co13 1 0.18049500 0.81950500 0.75000000 1 Te Te14 1 0.61786700 0.38213300 0.03797500 1 Te Te15 1 0.61786700 0.38213300 0.46202500 1 Te Te16 1 0.38213300 0.61786700 0.53797500 1 Te Te17 1 0.38213300 0.61786700 0.96202500 1 " 560855,mp-560855,False,0.0,-2.7480316798148134,2004,"# generated using pymatgen data_SrCrSn(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.15501490 _cell_length_b 9.15501490 _cell_length_c 9.15501480 _cell_angle_alpha 55.95127826 _cell_angle_beta 55.95127826 _cell_angle_gamma 55.95127987 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrCrSn(PO4)3 _chemical_formula_sum 'Sr2 Cr2 Sn2 P6 O24' _cell_volume 491.67462653 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.00000000 0.00000000 1 Sr Sr1 1 0.50000000 0.50000000 0.50000000 1 Cr Cr2 1 0.84993500 0.84993500 0.84993500 1 Cr Cr3 1 0.15006500 0.15006500 0.15006500 1 Sn Sn4 1 0.35075200 0.35075200 0.35075200 1 Sn Sn5 1 0.64924800 0.64924800 0.64924800 1 P P6 1 0.53957300 0.96053900 0.24489300 1 P P7 1 0.03946100 0.75510700 0.46042700 1 P P8 1 0.75510700 0.46042700 0.03946100 1 P P9 1 0.96053900 0.24489300 0.53957300 1 P P10 1 0.46042700 0.03946100 0.75510700 1 P P11 1 0.24489300 0.53957300 0.96053900 1 O O12 1 0.71916700 0.47551300 0.88341600 1 O O13 1 0.11658400 0.28083300 0.52448700 1 O O14 1 0.35871300 0.98297300 0.25041000 1 O O15 1 0.70899600 0.95512100 0.05810700 1 O O16 1 0.25041000 0.35871300 0.98297300 1 O O17 1 0.59069600 0.76732900 0.40697200 1 O O18 1 0.28083300 0.52448700 0.11658400 1 O O19 1 0.40930400 0.23267100 0.59302800 1 O O20 1 0.23267100 0.59302800 0.40930400 1 O O21 1 0.59302800 0.40930400 0.23267100 1 O O22 1 0.94189300 0.29100400 0.04487900 1 O O23 1 0.40697200 0.59069600 0.76732900 1 O O24 1 0.04487900 0.94189300 0.29100400 1 O O25 1 0.29100400 0.04487900 0.94189300 1 O O26 1 0.76732900 0.40697200 0.59069600 1 O O27 1 0.47551300 0.88341600 0.71916700 1 O O28 1 0.74959000 0.64128700 0.01702700 1 O O29 1 0.95512100 0.05810700 0.70899600 1 O O30 1 0.01702700 0.74959000 0.64128700 1 O O31 1 0.05810700 0.70899600 0.95512100 1 O O32 1 0.64128700 0.01702700 0.74959000 1 O O33 1 0.98297300 0.25041000 0.35871300 1 O O34 1 0.88341600 0.71916700 0.47551300 1 O O35 1 0.52448700 0.11658400 0.28083300 1 " 542765,mp-542765,False,0.0,-1.9258126203125,2004,"# generated using pymatgen data_EuDyCuS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.90390100 _cell_length_b 10.22807100 _cell_length_c 12.80250200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuDyCuS3 _chemical_formula_sum 'Eu4 Dy4 Cu4 S12' _cell_volume 511.19592384 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.75000000 0.72723500 0.49957200 1 Eu Eu1 1 0.25000000 0.27276500 0.50042800 1 Eu Eu2 1 0.75000000 0.22723500 0.00042800 1 Eu Eu3 1 0.25000000 0.77276500 0.99957200 1 Dy Dy4 1 0.75000000 0.48567000 0.75710800 1 Dy Dy5 1 0.25000000 0.51433000 0.24289200 1 Dy Dy6 1 0.75000000 0.98567000 0.74289200 1 Dy Dy7 1 0.25000000 0.01433000 0.25710800 1 Cu Cu8 1 0.75000000 0.26293600 0.27653100 1 Cu Cu9 1 0.25000000 0.73706400 0.72346900 1 Cu Cu10 1 0.75000000 0.76293600 0.22346900 1 Cu Cu11 1 0.25000000 0.23706400 0.77653100 1 S S12 1 0.75000000 0.44586300 0.38548900 1 S S13 1 0.25000000 0.55413700 0.61451100 1 S S14 1 0.75000000 0.94586300 0.11451100 1 S S15 1 0.25000000 0.05413700 0.88548900 1 S S16 1 0.75000000 0.08944200 0.39338500 1 S S17 1 0.25000000 0.91055800 0.60661500 1 S S18 1 0.75000000 0.58944200 0.10661500 1 S S19 1 0.25000000 0.41055800 0.89338500 1 S S20 1 0.75000000 0.23938700 0.67067600 1 S S21 1 0.25000000 0.76061300 0.32932400 1 S S22 1 0.75000000 0.73938700 0.82932400 1 S S23 1 0.25000000 0.26061300 0.17067600 1 " 568299,mp-568299,False,0.23258050115385132,-0.39163009276923116,2004,"# generated using pymatgen data_K2PtC4(BrN2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.26229100 _cell_length_b 7.31402300 _cell_length_c 8.80648756 _cell_angle_alpha 73.29083552 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PtC4(BrN2)2 _chemical_formula_sum 'K4 Pt2 C8 Br4 N8' _cell_volume 571.40186650 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.71986100 0.50281200 0.12173100 1 K K1 1 0.21986100 0.49718800 0.37826900 1 K K2 1 0.78013900 0.50281200 0.62173100 1 K K3 1 0.28013900 0.49718800 0.87826900 1 Pt Pt4 1 0.00000000 0.00000000 0.00000000 1 Pt Pt5 1 0.50000000 0.00000000 0.50000000 1 C C6 1 0.45360000 0.19381000 0.29195700 1 C C7 1 0.03744700 0.20202900 0.11024600 1 C C8 1 0.95360000 0.80619000 0.20804300 1 C C9 1 0.54640000 0.80619000 0.70804300 1 C C10 1 0.46255300 0.20202900 0.61024600 1 C C11 1 0.96255300 0.79797100 0.88975400 1 C C12 1 0.53744700 0.79797100 0.38975400 1 C C13 1 0.04640000 0.19381000 0.79195700 1 Br Br14 1 0.23811800 0.89665300 0.53411800 1 Br Br15 1 0.26188200 0.89665300 0.03411800 1 Br Br16 1 0.76188200 0.10334700 0.46588200 1 Br Br17 1 0.73811800 0.10334700 0.96588200 1 N N18 1 0.92748800 0.68695300 0.32556700 1 N N19 1 0.56042200 0.67553000 0.33173500 1 N N20 1 0.43957800 0.32447000 0.66826500 1 N N21 1 0.07251200 0.31304700 0.67443300 1 N N22 1 0.06042200 0.32447000 0.16826500 1 N N23 1 0.93957800 0.67553000 0.83173500 1 N N24 1 0.42748800 0.31304700 0.17443300 1 N N25 1 0.57251200 0.68695300 0.82556700 1 " 1194382,mp-1194382,False,0.016599014285709757,-3.2206560930952386,2004,"# generated using pymatgen data_MgTi2O4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06614100 _cell_length_b 6.06614100 _cell_length_c 8.48097400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgTi2O4 _chemical_formula_sum 'Mg4 Ti8 O16' _cell_volume 312.08344636 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.24525100 0.75474900 0.75000000 1 Mg Mg1 1 0.75474900 0.24525100 0.25000000 1 Mg Mg2 1 0.25474900 0.25474900 0.50000000 1 Mg Mg3 1 0.74525100 0.74525100 0.00000000 1 Ti Ti4 1 0.49119900 0.25124900 0.88039800 1 Ti Ti5 1 0.50880100 0.74875100 0.38039800 1 Ti Ti6 1 0.75124900 0.00880100 0.63039800 1 Ti Ti7 1 0.24875100 0.99119900 0.13039800 1 Ti Ti8 1 0.74875100 0.50880100 0.61960200 1 Ti Ti9 1 0.25124900 0.49119900 0.11960200 1 Ti Ti10 1 0.00880100 0.75124900 0.36960200 1 Ti Ti11 1 0.99119900 0.24875100 0.86960200 1 O O12 1 0.98470200 0.25644900 0.62939200 1 O O13 1 0.01529800 0.74355100 0.12939200 1 O O14 1 0.75644900 0.51529800 0.37939200 1 O O15 1 0.24355100 0.48470200 0.87939200 1 O O16 1 0.74355100 0.01529800 0.87060800 1 O O17 1 0.25644900 0.98470200 0.37060800 1 O O18 1 0.51529800 0.75644900 0.62060800 1 O O19 1 0.48470200 0.24355100 0.12060800 1 O O20 1 0.74506800 0.47810300 0.86668000 1 O O21 1 0.25493200 0.52189700 0.36668000 1 O O22 1 0.97810300 0.75493200 0.61668000 1 O O23 1 0.02189700 0.24506800 0.11668000 1 O O24 1 0.52189700 0.25493200 0.63332000 1 O O25 1 0.47810300 0.74506800 0.13332000 1 O O26 1 0.75493200 0.97810300 0.38332000 1 O O27 1 0.24506800 0.02189700 0.88332000 1 " 542479,mp-542479,False,0.0,-3.059764996252874,2004,"# generated using pymatgen data_DyMnO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.22788111 _cell_length_b 6.22788111 _cell_length_c 11.56132300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999058 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyMnO3 _chemical_formula_sum 'Dy6 Mn6 O18' _cell_volume 388.34599860 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.00000000 0.00000000 0.28274500 1 Dy Dy1 1 0.00000000 0.00000000 0.78274500 1 Dy Dy2 1 0.33333300 0.66666700 0.23900200 1 Dy Dy3 1 0.66666700 0.33333300 0.73900200 1 Dy Dy4 1 0.33333300 0.66666700 0.73900200 1 Dy Dy5 1 0.66666700 0.33333300 0.23900200 1 Mn Mn6 1 0.33353900 0.00000000 0.00786400 1 Mn Mn7 1 0.33353900 0.33353900 0.50786400 1 Mn Mn8 1 0.00000000 0.66646100 0.50786400 1 Mn Mn9 1 0.00000000 0.33353900 0.00786400 1 Mn Mn10 1 0.66646100 0.66646100 0.00786400 1 Mn Mn11 1 0.66646100 0.00000000 0.50786400 1 O O12 1 0.30758100 0.00000000 0.17247000 1 O O13 1 0.30758100 0.30758100 0.67247000 1 O O14 1 0.00000000 0.69241900 0.67247000 1 O O15 1 0.00000000 0.30758100 0.17247000 1 O O16 1 0.69241900 0.69241900 0.17247000 1 O O17 1 0.69241900 0.00000000 0.67247000 1 O O18 1 0.64145600 0.00000000 0.34336100 1 O O19 1 0.64145600 0.64145600 0.84336100 1 O O20 1 0.00000000 0.35854400 0.84336100 1 O O21 1 0.00000000 0.64145600 0.34336100 1 O O22 1 0.35854400 0.35854400 0.34336100 1 O O23 1 0.35854400 0.00000000 0.84336100 1 O O24 1 0.00000000 0.00000000 0.48387600 1 O O25 1 0.00000000 0.00000000 0.98387600 1 O O26 1 0.33333300 0.66666700 0.02814700 1 O O27 1 0.66666700 0.33333300 0.52814700 1 O O28 1 0.33333300 0.66666700 0.52814700 1 O O29 1 0.66666700 0.33333300 0.02814700 1 " 556753,mp-556753,False,0.041132449130414805,-1.404914928695652,2004,"# generated using pymatgen data_V2Cu5(HO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.52096277 _cell_length_b 6.30386621 _cell_length_c 6.94612635 _cell_angle_alpha 86.43083855 _cell_angle_beta 90.57181647 _cell_angle_gamma 89.64545072 _symmetry_Int_Tables_number 1 _chemical_formula_structural V2Cu5(HO3)4 _chemical_formula_sum 'V2 Cu5 H4 O12' _cell_volume 241.26235486 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.44267500 0.19125300 0.68615700 1 V V1 1 0.55732500 0.80874700 0.31384300 1 Cu Cu2 1 0.99644100 0.84679300 0.66177200 1 Cu Cu3 1 0.00000000 0.50000000 0.00000000 1 Cu Cu4 1 0.00355900 0.15320700 0.33822800 1 Cu Cu5 1 0.49661600 0.68306600 0.82175000 1 Cu Cu6 1 0.50338400 0.31693400 0.17825000 1 H H7 1 0.20927400 0.87851600 0.00926300 1 H H8 1 0.79868900 0.47375100 0.65519600 1 H H9 1 0.79072600 0.12148400 0.99073700 1 H H10 1 0.20131100 0.52624900 0.34480400 1 O O11 1 0.38825800 0.38699800 0.85094200 1 O O12 1 0.60647200 0.97891800 0.80437700 1 O O13 1 0.84938100 0.88346100 0.40522700 1 O O14 1 0.37531300 0.70475800 0.49099600 1 O O15 1 0.62468700 0.29524200 0.50900400 1 O O16 1 0.61174200 0.61300200 0.14905800 1 O O17 1 0.39352800 0.02108200 0.19562300 1 O O18 1 0.16845400 0.41745300 0.24930200 1 O O19 1 0.83422200 0.22851200 0.08480100 1 O O20 1 0.15061900 0.11653900 0.59477300 1 O O21 1 0.83154600 0.58254700 0.75069800 1 O O22 1 0.16577800 0.77148800 0.91519900 1 " 556674,mp-556674,False,0.0,-2.5654419356666684,2004,"# generated using pymatgen data_Ba3LuIr2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.91033813 _cell_length_b 5.91033813 _cell_length_c 14.61456200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000143 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LuIr2O9 _chemical_formula_sum 'Ba6 Lu2 Ir4 O18' _cell_volume 442.12093948 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66666700 0.33333300 0.09182300 1 Ba Ba1 1 0.33333300 0.66666700 0.59182300 1 Ba Ba2 1 0.66666700 0.33333300 0.40817700 1 Ba Ba3 1 0.00000000 0.00000000 0.25000000 1 Ba Ba4 1 0.33333300 0.66666700 0.90817700 1 Ba Ba5 1 0.00000000 0.00000000 0.75000000 1 Lu Lu6 1 0.00000000 0.00000000 0.00000000 1 Lu Lu7 1 0.00000000 0.00000000 0.50000000 1 Ir Ir8 1 0.66666700 0.33333300 0.66342700 1 Ir Ir9 1 0.33333300 0.66666700 0.33657300 1 Ir Ir10 1 0.33333300 0.66666700 0.16342700 1 Ir Ir11 1 0.66666700 0.33333300 0.83657300 1 O O12 1 0.17361200 0.34722500 0.41441900 1 O O13 1 0.17361200 0.34722500 0.08558100 1 O O14 1 0.82638800 0.17361200 0.91441900 1 O O15 1 0.49153700 0.50846300 0.25000000 1 O O16 1 0.17361200 0.82638800 0.41441900 1 O O17 1 0.98307500 0.49153700 0.75000000 1 O O18 1 0.34722500 0.17361200 0.91441900 1 O O19 1 0.82638800 0.65277500 0.58558100 1 O O20 1 0.17361200 0.82638800 0.08558100 1 O O21 1 0.50846300 0.01692500 0.75000000 1 O O22 1 0.82638800 0.65277500 0.91441900 1 O O23 1 0.50846300 0.49153700 0.75000000 1 O O24 1 0.34722500 0.17361200 0.58558100 1 O O25 1 0.65277500 0.82638800 0.41441900 1 O O26 1 0.82638800 0.17361200 0.58558100 1 O O27 1 0.49153700 0.98307500 0.25000000 1 O O28 1 0.65277500 0.82638800 0.08558100 1 O O29 1 0.01692500 0.50846300 0.25000000 1 " 560592,mp-560592,False,0.17334206726190704,-1.295880994761905,2004,"# generated using pymatgen data_V3H8C2NO7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.75437100 _cell_length_b 7.92463300 _cell_length_c 8.74433367 _cell_angle_alpha 81.09366117 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural V3H8C2NO7 _chemical_formula_sum 'V6 H16 C4 N2 O14' _cell_volume 462.40504884 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy V V0 1 0.31803500 0.71109700 0.65210900 1 V V1 1 0.09505800 0.98482800 0.42770300 1 V V2 1 0.82205700 0.61859400 0.56763500 1 V V3 1 0.59505800 0.01517200 0.57229700 1 V V4 1 0.32205700 0.38140600 0.43236500 1 V V5 1 0.81803500 0.28890300 0.34789100 1 H H6 1 0.03824400 0.31439100 0.00267100 1 H H7 1 0.53824400 0.68560900 0.99732900 1 H H8 1 0.59398200 0.97400200 0.01807800 1 H H9 1 0.09398200 0.02599800 0.98192200 1 H H10 1 0.64248400 0.61662400 0.16862400 1 H H11 1 0.96433200 0.13205300 0.81386100 1 H H12 1 0.14248400 0.38337600 0.83137600 1 H H13 1 0.36540000 0.41651600 0.04011700 1 H H14 1 0.46433200 0.86794700 0.18613900 1 H H15 1 0.46149200 0.27219000 0.91836400 1 H H16 1 0.34998700 0.19042100 0.10195500 1 H H17 1 0.72595800 0.91191300 0.19572600 1 H H18 1 0.22595800 0.08808700 0.80427400 1 H H19 1 0.86540000 0.58348400 0.95988300 1 H H20 1 0.84998700 0.80957900 0.89804500 1 H H21 1 0.96149200 0.72781000 0.08163600 1 C C22 1 0.84692700 0.70744900 0.99772300 1 C C23 1 0.34692700 0.29255100 0.00227700 1 C C24 1 0.10474000 0.12119500 0.87731800 1 C C25 1 0.60474000 0.87880500 0.12268200 1 N N26 1 0.14935000 0.28886200 0.92691200 1 N N27 1 0.64935000 0.71113800 0.07308800 1 O O28 1 0.65479600 0.05463300 0.74546400 1 O O29 1 0.15479600 0.94536700 0.25453600 1 O O30 1 0.81790800 0.04388300 0.43084800 1 O O31 1 0.81646600 0.31514000 0.15653300 1 O O32 1 0.31790800 0.95611700 0.56915200 1 O O33 1 0.80910400 0.52142200 0.40177200 1 O O34 1 0.60410800 0.75146700 0.58830100 1 O O35 1 0.84279400 0.46952600 0.71888100 1 O O36 1 0.54206000 0.24773800 0.43944900 1 O O37 1 0.10410800 0.24853300 0.41169900 1 O O38 1 0.30910400 0.47857800 0.59822800 1 O O39 1 0.04206000 0.75226200 0.56055100 1 O O40 1 0.34279400 0.53047400 0.28111900 1 O O41 1 0.31646600 0.68486000 0.84346700 1 " 1198182,mp-1198182,False,0.05319154169270668,-1.4584844646354167,2004,"# generated using pymatgen data_CaH12S2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81551600 _cell_length_b 7.48518173 _cell_length_c 11.35611702 _cell_angle_alpha 72.09468503 _cell_angle_beta 81.99080362 _cell_angle_gamma 86.87793569 _symmetry_Int_Tables_number 1 _chemical_formula_structural CaH12S2O9 _chemical_formula_sum 'Ca2 H24 S4 O18' _cell_volume 465.76756273 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.41465200 0.10778000 0.73476500 1 Ca Ca1 1 0.58534800 0.89222000 0.26523500 1 H H2 1 0.41428300 0.16842600 0.45474400 1 H H3 1 0.58571700 0.83157400 0.54525600 1 H H4 1 0.66465600 0.21736900 0.47287100 1 H H5 1 0.33534400 0.78263100 0.52712900 1 H H6 1 0.68367400 0.15581000 0.93367900 1 H H7 1 0.31632600 0.84419000 0.06632100 1 H H8 1 0.85934100 0.15200500 0.81549400 1 H H9 1 0.14065900 0.84799500 0.18450600 1 H H10 1 0.06178400 0.43518000 0.64477900 1 H H11 1 0.93821600 0.56482000 0.35522100 1 H H12 1 0.03636400 0.27488300 0.58597700 1 H H13 1 0.96363600 0.72511700 0.41402300 1 H H14 1 0.64181600 0.46466500 0.74034500 1 H H15 1 0.35818400 0.53533500 0.25965500 1 H H16 1 0.53074700 0.53275500 0.61536800 1 H H17 1 0.46925300 0.46724500 0.38463200 1 H H18 1 0.24505000 0.72633400 0.89522300 1 H H19 1 0.75495000 0.27366600 0.10477700 1 H H20 1 0.51749400 0.72671300 0.89828300 1 H H21 1 0.48250600 0.27328700 0.10171700 1 H H22 1 0.14503200 0.31520800 0.89659300 1 H H23 1 0.85496800 0.68479200 0.10340700 1 H H24 1 0.20423300 0.12188800 0.99648300 1 H H25 1 0.79576700 0.87811200 0.00351700 1 S S26 1 0.88534500 0.60598500 0.85259800 1 S S27 1 0.11465500 0.39401500 0.14740200 1 S S28 1 0.95039600 0.80013100 0.68200300 1 S S29 1 0.04960400 0.19986900 0.31799700 1 O O30 1 0.14162400 0.92175400 0.68288900 1 O O31 1 0.85837600 0.07824600 0.31711100 1 O O32 1 0.02023100 0.70037900 0.58710100 1 O O33 1 0.97976900 0.29962100 0.41289900 1 O O34 1 0.73262100 0.91184100 0.65415500 1 O O35 1 0.26737900 0.08815900 0.34584500 1 O O36 1 0.49752000 0.23259400 0.50001900 1 O O37 1 0.50248000 0.76740600 0.49998100 1 O O38 1 0.71928600 0.09089900 0.86923400 1 O O39 1 0.28071400 0.90910100 0.13076600 1 O O40 1 0.06943700 0.29755000 0.66277800 1 O O41 1 0.93056300 0.70245000 0.33722200 1 O O42 1 0.54039300 0.42473800 0.69116400 1 O O43 1 0.45960700 0.57526200 0.30883600 1 O O44 1 0.37081700 0.79624700 0.91115700 1 O O45 1 0.62918300 0.20375300 0.08884300 1 O O46 1 0.19527300 0.18455800 0.90724100 1 O O47 1 0.80472700 0.81544200 0.09275900 1 " 567780,mp-567780,False,0.0,-1.3811069743750002,2004,"# generated using pymatgen data_RbSn2Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.73425386 _cell_length_b 9.73425386 _cell_length_c 9.73425386 _cell_angle_alpha 127.96982171 _cell_angle_beta 127.96982171 _cell_angle_gamma 76.67392081 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbSn2Br5 _chemical_formula_sum 'Rb2 Sn4 Br10' _cell_volume 556.73084342 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.25000000 0.25000000 0.00000000 1 Rb Rb1 1 0.75000000 0.75000000 0.00000000 1 Sn Sn2 1 0.17922400 0.32077600 0.50000000 1 Sn Sn3 1 0.32077600 0.82077600 0.14155100 1 Sn Sn4 1 0.82077600 0.67922400 0.50000000 1 Sn Sn5 1 0.67922400 0.17922400 0.85844900 1 Br Br6 1 0.47043700 0.29215000 0.50000000 1 Br Br7 1 0.29215000 0.79215000 0.82171400 1 Br Br8 1 0.52956300 0.70785000 0.50000000 1 Br Br9 1 0.79215000 0.97043700 0.50000000 1 Br Br10 1 0.97043700 0.47043700 0.17828600 1 Br Br11 1 0.70785000 0.20785000 0.17828600 1 Br Br12 1 0.20785000 0.02956300 0.50000000 1 Br Br13 1 0.00000000 0.00000000 0.00000000 1 Br Br14 1 0.02956300 0.52956300 0.82171400 1 Br Br15 1 0.50000000 0.50000000 0.00000000 1 " 542475,mp-542475,False,0.0,-0.952863374551006,2004,"# generated using pymatgen data_CsFe2S3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62950242 _cell_length_b 7.62950242 _cell_length_c 5.17950000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.26550076 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsFe2S3 _chemical_formula_sum 'Cs2 Fe4 S6' _cell_volume 293.45037728 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.32639300 0.67360700 0.75000000 1 Cs Cs1 1 0.67360700 0.32639300 0.25000000 1 Fe Fe2 1 0.13439600 0.13439600 0.00000000 1 Fe Fe3 1 0.86560500 0.86560500 0.50000000 1 Fe Fe4 1 0.86560500 0.86560500 0.00000000 1 Fe Fe5 1 0.13439600 0.13439600 0.50000000 1 S S6 1 0.89873200 0.10126800 0.75000000 1 S S7 1 0.10126800 0.89873200 0.25000000 1 S S8 1 0.35929500 0.16111300 0.75000000 1 S S9 1 0.64070500 0.83888700 0.25000000 1 S S10 1 0.16111300 0.35929500 0.25000000 1 S S11 1 0.83888700 0.64070500 0.75000000 1 " 3195,mp-3195,False,0.019528514886569148,-0.8104367352873567,2004,"# generated using pymatgen data_Sr11(CdSb2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 16.85528955 _cell_length_b 16.85528955 _cell_length_c 12.76217451 _cell_angle_alpha 70.29066612 _cell_angle_beta 70.29066612 _cell_angle_gamma 16.47703724 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr11(CdSb2)6 _chemical_formula_sum 'Sr11 Cd6 Sb12' _cell_volume 966.82372662 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.98102100 0.98102100 0.68111500 1 Sr Sr1 1 0.01897900 0.01897900 0.31888500 1 Sr Sr2 1 0.88641600 0.88641600 0.50606400 1 Sr Sr3 1 0.11358400 0.11358400 0.49393600 1 Sr Sr4 1 0.87379200 0.87379200 0.01553500 1 Sr Sr5 1 0.12620800 0.12620800 0.98446500 1 Sr Sr6 1 0.79941900 0.79941900 0.34313600 1 Sr Sr7 1 0.20058100 0.20058100 0.65686400 1 Sr Sr8 1 0.72187200 0.72187200 0.13324900 1 Sr Sr9 1 0.27812800 0.27812800 0.86675100 1 Sr Sr10 1 0.00000000 0.00000000 0.00000000 1 Cd Cd11 1 0.45247100 0.45247100 0.24480600 1 Cd Cd12 1 0.39963000 0.39963000 0.74513700 1 Cd Cd13 1 0.60037000 0.60037000 0.25486300 1 Cd Cd14 1 0.54752900 0.54752900 0.75519400 1 Cd Cd15 1 0.21906500 0.21906500 0.33335300 1 Cd Cd16 1 0.78093500 0.78093500 0.66664700 1 Sb Sb17 1 0.54655900 0.54655900 0.11558600 1 Sb Sb18 1 0.45344100 0.45344100 0.88441400 1 Sb Sb19 1 0.54300700 0.54300700 0.49964900 1 Sb Sb20 1 0.45699300 0.45699300 0.50035100 1 Sb Sb21 1 0.29515200 0.29515200 0.13479800 1 Sb Sb22 1 0.70484800 0.70484800 0.86520200 1 Sb Sb23 1 0.30921700 0.30921700 0.52955700 1 Sb Sb24 1 0.69078300 0.69078300 0.47044300 1 Sb Sb25 1 0.84997100 0.84997100 0.78359500 1 Sb Sb26 1 0.09005400 0.09005400 0.76731600 1 Sb Sb27 1 0.90994600 0.90994600 0.23268400 1 Sb Sb28 1 0.15002900 0.15002900 0.21640500 1 " 555610,mp-555610,False,0.03873142825000109,-3.11779354775,2004,"# generated using pymatgen data_Ce(BO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.31622300 _cell_length_b 4.49978500 _cell_length_c 18.61514000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce(BO2)3 _chemical_formula_sum 'Ce4 B12 O24' _cell_volume 361.54465475 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.86254700 0.19783900 0.34060300 1 Ce Ce1 1 0.86254700 0.80216100 0.84060300 1 Ce Ce2 1 0.36254700 0.19783900 0.15939700 1 Ce Ce3 1 0.36254700 0.80216100 0.65939700 1 B B4 1 0.31823300 0.17704800 0.50152300 1 B B5 1 0.86205500 0.64628600 0.21261800 1 B B6 1 0.34359200 0.32509100 0.92669100 1 B B7 1 0.84359200 0.67490900 0.07330900 1 B B8 1 0.34359200 0.67490900 0.42669100 1 B B9 1 0.81823300 0.82295200 0.49847700 1 B B10 1 0.36205500 0.35371400 0.78738200 1 B B11 1 0.36205500 0.64628600 0.28738200 1 B B12 1 0.86205500 0.35371400 0.71261800 1 B B13 1 0.31823300 0.82295200 0.00152300 1 B B14 1 0.84359200 0.32509100 0.57330900 1 B B15 1 0.81823300 0.17704800 0.99847700 1 O O16 1 0.23351700 0.23221100 0.85575000 1 O O17 1 0.26877700 0.36210100 0.43937000 1 O O18 1 0.17801700 0.26738900 0.56811700 1 O O19 1 0.76877700 0.63789900 0.56063000 1 O O20 1 0.85565400 0.32337700 0.20940400 1 O O21 1 0.18210900 0.24619500 0.72389300 1 O O22 1 0.76877700 0.36210100 0.06063000 1 O O23 1 0.17445600 0.12878800 0.98368900 1 O O24 1 0.67801700 0.26738900 0.93188300 1 O O25 1 0.73351700 0.23221100 0.64425000 1 O O26 1 0.18210900 0.75380500 0.22389300 1 O O27 1 0.17445600 0.87121200 0.48368900 1 O O28 1 0.26877700 0.63789900 0.93937000 1 O O29 1 0.68210900 0.24619500 0.77610700 1 O O30 1 0.35565400 0.67662300 0.79059600 1 O O31 1 0.35565400 0.32337700 0.29059600 1 O O32 1 0.23351700 0.76778900 0.35575000 1 O O33 1 0.85565400 0.67662300 0.70940400 1 O O34 1 0.73351700 0.76778900 0.14425000 1 O O35 1 0.67445600 0.12878800 0.51631100 1 O O36 1 0.67801700 0.73261100 0.43188300 1 O O37 1 0.67445600 0.87121200 0.01631100 1 O O38 1 0.68210900 0.75380500 0.27610700 1 O O39 1 0.17801700 0.73261100 0.06811700 1 " 556762,mp-556762,False,0.23470079588942028,-1.7195220671474352,2004,"# generated using pymatgen data_BS2N2OF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.04132500 _cell_length_b 6.13989700 _cell_length_c 8.24889454 _cell_angle_alpha 69.45716039 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BS2N2OF7 _chemical_formula_sum 'B2 S4 N4 O2 F14' _cell_volume 381.37351732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.25000000 0.36771000 0.17364600 1 B B1 1 0.75000000 0.63229000 0.82635400 1 S S2 1 0.25000000 0.67669900 0.56927600 1 S S3 1 0.75000000 0.21055400 0.13529800 1 S S4 1 0.75000000 0.32330100 0.43072400 1 S S5 1 0.25000000 0.78944600 0.86470200 1 N N6 1 0.25000000 0.55613600 0.98156100 1 N N7 1 0.75000000 0.44386400 0.01843900 1 N N8 1 0.75000000 0.14521100 0.34018000 1 N N9 1 0.25000000 0.85478900 0.65982000 1 O O10 1 0.25000000 0.43312700 0.65098400 1 O O11 1 0.75000000 0.56687300 0.34901600 1 F F12 1 0.89313500 0.04348700 0.12172800 1 F F13 1 0.10736000 0.75723900 0.43595600 1 F F14 1 0.89411200 0.59642200 0.74288100 1 F F15 1 0.10588800 0.40357800 0.25711900 1 F F16 1 0.25000000 0.15014200 0.15704200 1 F F17 1 0.10686500 0.95651300 0.87827200 1 F F18 1 0.39313500 0.95651300 0.87827200 1 F F19 1 0.89264000 0.24276100 0.56404400 1 F F20 1 0.75000000 0.84985800 0.84295800 1 F F21 1 0.60686500 0.04348700 0.12172800 1 F F22 1 0.39264000 0.75723900 0.43595600 1 F F23 1 0.39411200 0.40357800 0.25711900 1 F F24 1 0.60736000 0.24276100 0.56404400 1 F F25 1 0.60588800 0.59642200 0.74288100 1 " 6609,mp-6609,False,0.0,-2.8574977135000004,2004,"# generated using pymatgen data_Ba2HoRuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.95870682 _cell_length_b 5.95870682 _cell_length_c 5.95870682 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2HoRuO6 _chemical_formula_sum 'Ba2 Ho1 Ru1 O6' _cell_volume 149.60325946 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.25000000 0.25000000 1 Ba Ba1 1 0.75000000 0.75000000 0.75000000 1 Ho Ho2 1 0.50000000 0.50000000 0.50000000 1 Ru Ru3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.76422200 0.76422200 0.23577800 1 O O5 1 0.76422200 0.23577800 0.76422200 1 O O6 1 0.23577800 0.76422200 0.23577800 1 O O7 1 0.76422200 0.23577800 0.23577800 1 O O8 1 0.23577800 0.23577800 0.76422200 1 O O9 1 0.23577800 0.76422200 0.76422200 1 " 1204256,mp-1204256,False,0.4487600057999943,-1.2924316838000005,2004,"# generated using pymatgen data_U2Co(AsO10)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15604200 _cell_length_b 9.00388104 _cell_length_c 12.81291906 _cell_angle_alpha 80.56081921 _cell_angle_beta 84.24590800 _cell_angle_gamma 82.32431488 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2Co(AsO10)2 _chemical_formula_sum 'U4 Co2 As4 O40' _cell_volume 804.49265904 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.76464300 0.29146000 0.59062400 1 U U1 1 0.23535700 0.70854000 0.40937600 1 U U2 1 0.77783700 0.78154300 0.08306400 1 U U3 1 0.22216300 0.21845700 0.91693600 1 Co Co4 1 0.67945600 0.63768900 0.74250800 1 Co Co5 1 0.32054400 0.36231100 0.25749200 1 As As6 1 0.74766600 0.13000800 0.87824600 1 As As7 1 0.25233400 0.86999200 0.12175400 1 As As8 1 0.75566100 0.62292900 0.37171900 1 As As9 1 0.24433900 0.37707100 0.62828100 1 O O10 1 0.74357200 0.94268500 0.93104500 1 O O11 1 0.25642800 0.05731500 0.06895500 1 O O12 1 0.79334800 0.12364600 0.52038500 1 O O13 1 0.20665200 0.87635400 0.47961500 1 O O14 1 0.81557500 0.62175800 0.01006200 1 O O15 1 0.18442500 0.37824200 0.98993800 1 O O16 1 0.91286300 0.20300700 0.93623400 1 O O17 1 0.08713700 0.79699300 0.06376600 1 O O18 1 0.53334500 0.23321200 0.90156600 1 O O19 1 0.46665500 0.76678800 0.09843400 1 O O20 1 0.54143900 0.73040700 0.39266100 1 O O21 1 0.45856100 0.26959300 0.60733900 1 O O22 1 0.92711500 0.69819500 0.42408300 1 O O23 1 0.07288500 0.30180500 0.57591700 1 O O24 1 0.73893600 0.44225900 0.43754900 1 O O25 1 0.26106400 0.55774100 0.56245100 1 O O26 1 0.80280500 0.14242600 0.74355900 1 O O27 1 0.19719500 0.85757400 0.25644100 1 O O28 1 0.72060000 0.46535000 0.66165600 1 O O29 1 0.27940000 0.53465000 0.33834400 1 O O30 1 0.74080000 0.94120900 0.15663800 1 O O31 1 0.25920000 0.05879100 0.84336200 1 O O32 1 0.80927600 0.62016800 0.23913600 1 O O33 1 0.19072400 0.37983200 0.76086400 1 O O34 1 0.59515200 0.80143800 0.79560300 1 O O35 1 0.40484800 0.19856200 0.20439700 1 O O36 1 0.44455300 0.71441100 0.68798000 1 O O37 1 0.55544700 0.28558900 0.31202000 1 O O38 1 0.84318700 0.73214700 0.64821300 1 O O39 1 0.15681300 0.26785300 0.35178700 1 O O40 1 0.87773200 0.58229900 0.80880800 1 O O41 1 0.12226800 0.41770100 0.19119200 1 O O42 1 0.50958000 0.54337200 0.83007200 1 O O43 1 0.49042000 0.45662800 0.16992800 1 O O44 1 0.04427800 0.85809600 0.71866800 1 O O45 1 0.95572200 0.14190400 0.28133200 1 O O46 1 0.22573000 0.74310600 0.82999500 1 O O47 1 0.77427000 0.25689400 0.17000500 1 O O48 1 0.61435000 0.01203800 0.44238300 1 O O49 1 0.38565000 0.98796200 0.55761700 1 " 672187,mp-672187,False,0.0,-0.7747769630000001,2004,"# generated using pymatgen data_Pr2Pd2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10565600 _cell_length_b 8.10565600 _cell_length_c 3.80427600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2Pd2Pb _chemical_formula_sum 'Pr4 Pd4 Pb2' _cell_volume 249.94724522 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.32370000 0.82370000 0.50000000 1 Pr Pr1 1 0.67630000 0.17630000 0.50000000 1 Pr Pr2 1 0.82370000 0.67630000 0.50000000 1 Pr Pr3 1 0.17630000 0.32370000 0.50000000 1 Pd Pd4 1 0.87746200 0.37746200 0.00000000 1 Pd Pd5 1 0.62253800 0.87746200 0.00000000 1 Pd Pd6 1 0.37746200 0.12253800 0.00000000 1 Pd Pd7 1 0.12253800 0.62253800 0.00000000 1 Pb Pb8 1 0.50000000 0.50000000 0.00000000 1 Pb Pb9 1 0.00000000 0.00000000 0.00000000 1 " 542474,mp-542474,False,0.013921162500000417,-0.5743851055357142,2004,"# generated using pymatgen data_Hg3S2ICl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.54661549 _cell_length_b 10.54661549 _cell_length_c 13.37740752 _cell_angle_alpha 52.67604603 _cell_angle_beta 52.67604603 _cell_angle_gamma 53.71686375 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg3S2ICl _chemical_formula_sum 'Hg12 S8 I4 Cl4' _cell_volume 879.86838512 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.71432300 0.28567700 0.50000000 1 Hg Hg1 1 0.28567700 0.71432300 0.50000000 1 Hg Hg2 1 0.88904600 0.88904600 0.75314500 1 Hg Hg3 1 0.11095400 0.11095400 0.24685500 1 Hg Hg4 1 0.00000000 0.50000000 0.50000000 1 Hg Hg5 1 0.50000000 0.00000000 0.50000000 1 Hg Hg6 1 0.59586900 0.59586900 0.78821800 1 Hg Hg7 1 0.40413100 0.40413100 0.21178200 1 Hg Hg8 1 0.44789800 0.01316300 0.79492200 1 Hg Hg9 1 0.98683700 0.55210200 0.20507800 1 Hg Hg10 1 0.55210200 0.98683700 0.20507800 1 Hg Hg11 1 0.01316300 0.44789800 0.79492200 1 S S12 1 0.36945800 0.87971500 0.74761800 1 S S13 1 0.12028500 0.63054200 0.25238200 1 S S14 1 0.63054200 0.12028500 0.25238200 1 S S15 1 0.87971500 0.36945800 0.74761800 1 S S16 1 0.62508600 0.13790600 0.74931500 1 S S17 1 0.86209400 0.37491400 0.25068500 1 S S18 1 0.37491400 0.86209400 0.25068500 1 S S19 1 0.13790600 0.62508600 0.74931500 1 I I20 1 0.37295000 0.37295000 0.00046700 1 I I21 1 0.62705000 0.62705000 0.99953300 1 I I22 1 0.12261000 0.12261000 0.50617100 1 I I23 1 0.87739000 0.87739000 0.49382900 1 Cl Cl24 1 0.14576800 0.14576800 0.97681900 1 Cl Cl25 1 0.85423200 0.85423200 0.02318100 1 Cl Cl26 1 0.62786100 0.62786100 0.47824300 1 Cl Cl27 1 0.37213900 0.37213900 0.52175700 1 " 561089,mp-561089,False,0.0,-2.4947391073333347,2004,"# generated using pymatgen data_Ba3LaIr2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.02148933 _cell_length_b 6.02148933 _cell_length_c 15.16986281 _cell_angle_alpha 89.63412398 _cell_angle_beta 89.63412398 _cell_angle_gamma 119.96230284 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3LaIr2O9 _chemical_formula_sum 'Ba6 La2 Ir4 O18' _cell_volume 476.48539359 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66968300 0.33610700 0.39777300 1 Ba Ba1 1 0.66389300 0.33031700 0.10222700 1 Ba Ba2 1 0.33610700 0.66968300 0.89777300 1 Ba Ba3 1 0.00087800 0.99912200 0.25000000 1 Ba Ba4 1 0.99912200 0.00087800 0.75000000 1 Ba Ba5 1 0.33031700 0.66389300 0.60222700 1 La La6 1 0.00000000 0.00000000 0.00000000 1 La La7 1 0.00000000 0.00000000 0.50000000 1 Ir Ir8 1 0.32636000 0.66038300 0.16703600 1 Ir Ir9 1 0.33961700 0.67364000 0.33296400 1 Ir Ir10 1 0.67364000 0.33961700 0.83296400 1 Ir Ir11 1 0.66038300 0.32636000 0.66703600 1 O O12 1 0.16267600 0.80850300 0.09387100 1 O O13 1 0.19149700 0.83732400 0.40612900 1 O O14 1 0.01803800 0.50709100 0.25424500 1 O O15 1 0.50709100 0.01803800 0.75424500 1 O O16 1 0.83732400 0.19149700 0.90612900 1 O O17 1 0.80989300 0.62616000 0.58700100 1 O O18 1 0.62616000 0.80989300 0.08700100 1 O O19 1 0.16455800 0.34491000 0.09682200 1 O O20 1 0.37384000 0.19010700 0.91299900 1 O O21 1 0.65509000 0.83544200 0.40317800 1 O O22 1 0.49290900 0.98196200 0.24575500 1 O O23 1 0.50897500 0.49102500 0.75000000 1 O O24 1 0.83544200 0.65509000 0.90317800 1 O O25 1 0.34491000 0.16455800 0.59682200 1 O O26 1 0.80850300 0.16267600 0.59387100 1 O O27 1 0.49102500 0.50897500 0.25000000 1 O O28 1 0.98196200 0.49290900 0.74575500 1 O O29 1 0.19010700 0.37384000 0.41299900 1 " 1198246,mp-1198246,False,0.47384763369999927,-1.009099143640001,2004,"# generated using pymatgen data_K2Mo6H2Cl14O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.23880976 _cell_length_b 13.23880976 _cell_length_c 9.64891877 _cell_angle_alpha 71.06116451 _cell_angle_beta 71.06116451 _cell_angle_gamma 75.68213883 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Mo6H2Cl14O _chemical_formula_sum 'K4 Mo12 H4 Cl28 O2' _cell_volume 1493.81877747 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.55677200 0.44401800 0.25180500 1 K K1 1 0.44401800 0.55677200 0.75180500 1 K K2 1 0.94893900 0.04880900 0.03664300 1 K K3 1 0.04880900 0.94893900 0.53664300 1 Mo Mo4 1 0.93843800 0.69668700 0.43104200 1 Mo Mo5 1 0.69668700 0.93843800 0.93104200 1 Mo Mo6 1 0.05246200 0.32240000 0.56512500 1 Mo Mo7 1 0.32240000 0.05246200 0.06512500 1 Mo Mo8 1 0.83481100 0.48328000 0.68800200 1 Mo Mo9 1 0.48328000 0.83481100 0.18800200 1 Mo Mo10 1 0.17122000 0.53103000 0.28815100 1 Mo Mo11 1 0.53103000 0.17122000 0.78815100 1 Mo Mo12 1 0.09574500 0.52548700 0.66572200 1 Mo Mo13 1 0.52548700 0.09574500 0.16572200 1 Mo Mo14 1 0.91041400 0.49268000 0.31609800 1 Mo Mo15 1 0.49268000 0.91041400 0.81609800 1 H H16 1 0.17315600 0.75528400 0.78136700 1 H H17 1 0.75528400 0.17315600 0.28136700 1 H H18 1 0.25794400 0.83297500 0.71575300 1 H H19 1 0.83297500 0.25794400 0.21575300 1 Cl Cl20 1 0.00835400 0.68497900 0.16161000 1 Cl Cl21 1 0.68497900 0.00835400 0.66161000 1 Cl Cl22 1 0.98087500 0.36625100 0.82700600 1 Cl Cl23 1 0.36625100 0.98087500 0.32700600 1 Cl Cl24 1 0.86025900 0.65472600 0.72046400 1 Cl Cl25 1 0.65472600 0.86025900 0.22046400 1 Cl Cl26 1 0.09647700 0.36269500 0.27531200 1 Cl Cl27 1 0.36269500 0.09647700 0.77531200 1 Cl Cl28 1 0.74319900 0.58545300 0.48248400 1 Cl Cl29 1 0.58545300 0.74319900 0.98248400 1 Cl Cl30 1 0.23489300 0.34830100 0.54160400 1 Cl Cl31 1 0.34830100 0.23489300 0.04160400 1 Cl Cl32 1 0.18100800 0.66134500 0.43026500 1 Cl Cl33 1 0.66134500 0.18100800 0.93026500 1 Cl Cl34 1 0.85559900 0.31241800 0.61132600 1 Cl Cl35 1 0.31241800 0.85559900 0.11132600 1 Cl Cl36 1 0.90418700 0.89507400 0.37051900 1 Cl Cl37 1 0.89507400 0.90418700 0.87051900 1 Cl Cl38 1 0.09276200 0.12685600 0.65598300 1 Cl Cl39 1 0.12685600 0.09276200 0.15598300 1 Cl Cl40 1 0.66598100 0.46300700 0.88420700 1 Cl Cl41 1 0.46300700 0.66598100 0.38420700 1 Cl Cl42 1 0.35464800 0.53390200 0.11074800 1 Cl Cl43 1 0.53390200 0.35464800 0.61074800 1 Cl Cl44 1 0.81666100 0.44677000 0.16795200 1 Cl Cl45 1 0.44677000 0.81666100 0.66795200 1 Cl Cl46 1 0.18202600 0.55436200 0.83725500 1 Cl Cl47 1 0.55436200 0.18202600 0.33725500 1 O O48 1 0.18211300 0.83026800 0.72655700 1 O O49 1 0.83026800 0.18211300 0.22655700 1 " 567416,mp-567416,False,0.11159297333606855,-0.34813301986590045,2004,"# generated using pymatgen data_Ho3Mn3Ga2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.06248128 _cell_length_b 7.06248128 _cell_length_c 3.92644800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999330 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho3Mn3Ga2Si _chemical_formula_sum 'Ho3 Mn3 Ga2 Si1' _cell_volume 169.60753064 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.40730100 0.40730100 0.50000000 1 Ho Ho1 1 0.00000000 0.59269900 0.50000000 1 Ho Ho2 1 0.59269900 0.00000000 0.50000000 1 Mn Mn3 1 0.00000000 0.22024000 0.00000000 1 Mn Mn4 1 0.77976000 0.77976000 0.00000000 1 Mn Mn5 1 0.22024000 0.00000000 0.00000000 1 Ga Ga6 1 0.33333300 0.66666700 0.00000000 1 Ga Ga7 1 0.66666700 0.33333300 0.00000000 1 Si Si8 1 0.00000000 0.00000000 0.50000000 1 " 1204215,mp-1204215,False,0.042389805755806975,-1.0623781364244187,2004,"# generated using pymatgen data_CdH20C2S2(NO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.47604353 _cell_length_b 6.46971521 _cell_length_c 10.18112150 _cell_angle_alpha 90.42536526 _cell_angle_beta 94.73013953 _cell_angle_gamma 108.45469493 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdH20C2S2(NO2)6 _chemical_formula_sum 'Cd1 H20 C2 S2 N6 O12' _cell_volume 403.00171749 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.68381900 0.94697600 0.61359300 1 H H2 1 0.31618100 0.05302400 0.38640700 1 H H3 1 0.42409400 0.89089500 0.62051700 1 H H4 1 0.57590600 0.10910500 0.37948300 1 H H5 1 0.89511200 0.41793200 0.63514500 1 H H6 1 0.10488800 0.58206800 0.36485500 1 H H7 1 0.95360600 0.67904000 0.62885600 1 H H8 1 0.04639400 0.32096000 0.37114400 1 H H9 1 0.81228500 0.18053300 0.83927200 1 H H10 1 0.18771500 0.81946700 0.16072800 1 H H11 1 0.75511800 0.03861700 0.98431000 1 H H12 1 0.24488200 0.96138300 0.01569000 1 H H13 1 0.67274500 0.44703000 0.17456500 1 H H14 1 0.32725500 0.55297000 0.82543500 1 H H15 1 0.71733600 0.19468500 0.17175600 1 H H16 1 0.28266400 0.80531500 0.82824400 1 H H17 1 0.74915800 0.53331500 0.83258800 1 H H18 1 0.25084200 0.46668500 0.16741200 1 H H19 1 0.75034400 0.65729000 0.98944000 1 H H20 1 0.24965600 0.34271000 0.01056000 1 C C21 1 0.73053500 0.33905200 0.99330200 1 C C22 1 0.26946500 0.66094800 0.00669800 1 S S23 1 0.83361300 0.85556500 0.27784800 1 S S24 1 0.16638700 0.14443500 0.72215200 1 N N25 1 0.74430400 0.16473200 0.92749600 1 N N26 1 0.25569600 0.83526800 0.07250400 1 N N27 1 0.70178100 0.32561300 0.12186600 1 N N28 1 0.29821900 0.67438700 0.87813400 1 N N29 1 0.73999600 0.52348500 0.93186200 1 N N30 1 0.26000400 0.47651500 0.06813800 1 O O31 1 0.54300200 0.82819800 0.60778800 1 O O32 1 0.45699800 0.17180200 0.39221200 1 O O33 1 0.83255900 0.53942400 0.62802400 1 O O34 1 0.16744100 0.46057600 0.37197600 1 O O35 1 0.80246500 0.86781900 0.13256400 1 O O36 1 0.19753500 0.13218100 0.86743600 1 O O37 1 0.81349600 0.05589200 0.34265800 1 O O38 1 0.18650400 0.94410800 0.65734200 1 O O39 1 0.66303800 0.65529500 0.31839000 1 O O40 1 0.33696200 0.34470500 0.68161000 1 O O41 1 0.05556600 0.83713300 0.31813100 1 O O42 1 0.94443400 0.16286700 0.68186900 1 " 542663,mp-542663,False,0.03217646236110561,-3.207953505,2004,"# generated using pymatgen data_Ce2SiTeO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.41112900 _cell_length_b 7.29058400 _cell_length_c 11.31500400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2SiTeO4 _chemical_formula_sum 'Ce8 Si4 Te4 O16' _cell_volume 528.87318204 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.11216000 0.03924700 0.25000000 1 Ce Ce1 1 0.11216000 0.46075300 0.75000000 1 Ce Ce2 1 0.88784000 0.53924700 0.25000000 1 Ce Ce3 1 0.88784000 0.96075300 0.75000000 1 Ce Ce4 1 0.61008900 0.25000000 0.00000000 1 Ce Ce5 1 0.38991100 0.75000000 0.50000000 1 Ce Ce6 1 0.38991100 0.75000000 0.00000000 1 Ce Ce7 1 0.61008900 0.25000000 0.50000000 1 Si Si8 1 0.11365900 0.25000000 0.00000000 1 Si Si9 1 0.88634100 0.75000000 0.50000000 1 Si Si10 1 0.88634100 0.75000000 0.00000000 1 Si Si11 1 0.11365900 0.25000000 0.50000000 1 Te Te12 1 0.40200100 0.42887300 0.25000000 1 Te Te13 1 0.40200100 0.07112700 0.75000000 1 Te Te14 1 0.59799900 0.92887300 0.25000000 1 Te Te15 1 0.59799900 0.57112700 0.75000000 1 O O16 1 0.04665400 0.77040800 0.11497600 1 O O17 1 0.04665400 0.72959200 0.88502400 1 O O18 1 0.95334600 0.27040800 0.38502400 1 O O19 1 0.95334600 0.22959200 0.61497600 1 O O20 1 0.95334600 0.22959200 0.88502400 1 O O21 1 0.95334600 0.27040800 0.11497600 1 O O22 1 0.04665400 0.72959200 0.61497600 1 O O23 1 0.04665400 0.77040800 0.38502400 1 O O24 1 0.26761800 0.07810300 0.03589600 1 O O25 1 0.26761800 0.42189700 0.96410400 1 O O26 1 0.73238200 0.57810300 0.46410400 1 O O27 1 0.73238200 0.92189700 0.53589600 1 O O28 1 0.73238200 0.92189700 0.96410400 1 O O29 1 0.73238200 0.57810300 0.03589600 1 O O30 1 0.26761800 0.42189700 0.53589600 1 O O31 1 0.26761800 0.07810300 0.46410400 1 " 542501,mp-542501,False,0.0,-2.8725520069047623,2004,"# generated using pymatgen data_Rb2U3(TeO7)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03907200 _cell_length_b 7.37130910 _cell_length_c 8.39256733 _cell_angle_alpha 108.19420451 _cell_angle_beta 101.13724684 _cell_angle_gamma 98.32722528 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2U3(TeO7)2 _chemical_formula_sum 'Rb2 U3 Te2 O14' _cell_volume 395.95194761 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.70273900 0.38479300 0.83510100 1 Rb Rb1 1 0.29726100 0.61520700 0.16489900 1 U U2 1 0.00000000 0.00000000 0.00000000 1 U U3 1 0.39847100 0.82875100 0.76545400 1 U U4 1 0.60152900 0.17124900 0.23454600 1 Te Te5 1 0.84230800 0.67562700 0.51946000 1 Te Te6 1 0.15769200 0.32437300 0.48054000 1 O O7 1 0.03530000 0.79261000 0.73779000 1 O O8 1 0.96470000 0.20739000 0.26221000 1 O O9 1 0.63653300 0.74135100 0.62715600 1 O O10 1 0.36346700 0.25864900 0.37284400 1 O O11 1 0.80651600 0.41170200 0.51291700 1 O O12 1 0.19348400 0.58829800 0.48708300 1 O O13 1 0.31979400 0.99428200 0.02515300 1 O O14 1 0.68020600 0.00571800 0.97484700 1 O O15 1 0.38199600 0.03112600 0.68299400 1 O O16 1 0.61800400 0.96887400 0.31700600 1 O O17 1 0.39367800 0.60915400 0.83109000 1 O O18 1 0.60632200 0.39084600 0.16891000 1 O O19 1 0.03367200 0.21369800 0.92869100 1 O O20 1 0.96632800 0.78630200 0.07130900 1 " 568056,mp-568056,False,0.0,-0.4600454050000004,2004,"# generated using pymatgen data_LaCo9Si4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96378985 _cell_length_b 7.96378985 _cell_length_c 7.96378985 _cell_angle_alpha 121.57312635 _cell_angle_beta 121.57312635 _cell_angle_gamma 87.29619886 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaCo9Si4 _chemical_formula_sum 'La2 Co18 Si8' _cell_volume 348.23123110 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.75000000 0.00000000 1 La La1 1 0.25000000 0.25000000 0.00000000 1 Co Co2 1 0.93083100 0.80021100 0.73104200 1 Co Co3 1 0.80881600 0.30881600 0.75776500 1 Co Co4 1 0.30881600 0.55105100 0.50000000 1 Co Co5 1 0.19118400 0.69118400 0.24223500 1 Co Co6 1 0.69118400 0.44894900 0.50000000 1 Co Co7 1 0.94894900 0.19118400 0.50000000 1 Co Co8 1 0.06916900 0.19978900 0.26895800 1 Co Co9 1 0.30021100 0.43083100 0.73104200 1 Co Co10 1 0.05105100 0.80881600 0.50000000 1 Co Co11 1 0.56916900 0.30021100 0.86938000 1 Co Co12 1 0.44894900 0.94894900 0.75776500 1 Co Co13 1 0.80021100 0.06916900 0.86938000 1 Co Co14 1 0.43083100 0.69978900 0.13062000 1 Co Co15 1 0.69978900 0.56916900 0.26895800 1 Co Co16 1 0.19978900 0.93083100 0.13062000 1 Co Co17 1 0.00000000 0.50000000 0.50000000 1 Co Co18 1 0.55105100 0.05105100 0.24223500 1 Co Co19 1 0.50000000 0.00000000 0.50000000 1 Si Si20 1 0.28994700 0.78994700 0.83780000 1 Si Si21 1 0.78994700 0.95214700 0.50000000 1 Si Si22 1 0.95214700 0.45214700 0.16220000 1 Si Si23 1 0.45214700 0.28994700 0.50000000 1 Si Si24 1 0.04785300 0.54785300 0.83780000 1 Si Si25 1 0.21005300 0.04785300 0.50000000 1 Si Si26 1 0.71005300 0.21005300 0.16220000 1 Si Si27 1 0.54785300 0.71005300 0.50000000 1 " 542503,mp-542503,False,0.0,-2.466183140789474,2004,"# generated using pymatgen data_La9(SbO)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.47311800 _cell_length_b 10.47311800 _cell_length_c 9.39782100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural La9(SbO)5 _chemical_formula_sum 'La18 Sb10 O10' _cell_volume 1030.81127980 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.00000000 0.50000000 0.32937300 1 La La1 1 0.50000000 0.00000000 0.67062700 1 La La2 1 0.79634300 0.10356600 0.34360300 1 La La3 1 0.60356600 0.70365700 0.34360300 1 La La4 1 0.39643400 0.29634300 0.34360300 1 La La5 1 0.20365700 0.89643400 0.34360300 1 La La6 1 0.70365700 0.39643400 0.65639700 1 La La7 1 0.89643400 0.79634300 0.65639700 1 La La8 1 0.10356600 0.20365700 0.65639700 1 La La9 1 0.29634300 0.60356600 0.65639700 1 La La10 1 0.08067200 0.72789400 0.99792900 1 La La11 1 0.22789400 0.41932800 0.99792900 1 La La12 1 0.77210600 0.58067200 0.99792900 1 La La13 1 0.91932800 0.27210600 0.99792900 1 La La14 1 0.41932800 0.77210600 0.00207100 1 La La15 1 0.27210600 0.08067200 0.00207100 1 La La16 1 0.72789400 0.91932800 0.00207100 1 La La17 1 0.58067200 0.22789400 0.00207100 1 Sb Sb18 1 0.00000000 0.50000000 0.69000500 1 Sb Sb19 1 0.50000000 0.00000000 0.30999500 1 Sb Sb20 1 0.69737600 0.40256600 0.29834400 1 Sb Sb21 1 0.90256600 0.80262400 0.29834400 1 Sb Sb22 1 0.09743400 0.19737600 0.29834400 1 Sb Sb23 1 0.30262400 0.59743400 0.29834400 1 Sb Sb24 1 0.80262400 0.09743400 0.70165600 1 Sb Sb25 1 0.59743400 0.69737600 0.70165600 1 Sb Sb26 1 0.40256600 0.30262400 0.70165600 1 Sb Sb27 1 0.19737600 0.90256600 0.70165600 1 O O28 1 0.00000000 0.50000000 0.07240900 1 O O29 1 0.50000000 0.00000000 0.92759100 1 O O30 1 0.87916500 0.77605800 0.90919500 1 O O31 1 0.27605800 0.62083500 0.90919500 1 O O32 1 0.72394200 0.37916500 0.90919500 1 O O33 1 0.12083500 0.22394200 0.90919500 1 O O34 1 0.62083500 0.72394200 0.09080500 1 O O35 1 0.22394200 0.87916500 0.09080500 1 O O36 1 0.77605800 0.12083500 0.09080500 1 O O37 1 0.37916500 0.27605800 0.09080500 1 " 1205330,mp-1205330,False,0.0006053020000003073,-1.5975041449999998,2004,"# generated using pymatgen data_Ca3SiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.67746988 _cell_length_b 6.67746988 _cell_length_c 6.67746988 _cell_angle_alpha 120.10160772 _cell_angle_beta 119.91162082 _cell_angle_gamma 89.98862289 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ca3SiO _chemical_formula_sum 'Ca6 Si2 O2' _cell_volume 210.51153279 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ca Ca0 1 0.78374800 0.25000000 0.53374800 1 Ca Ca1 1 0.21625200 0.75000000 0.46625200 1 Ca Ca2 1 0.26730900 0.26730900 0.50000000 1 Ca Ca3 1 0.73269100 0.23269100 0.00000000 1 Ca Ca4 1 0.73269100 0.73269100 0.50000000 1 Ca Ca5 1 0.26730900 0.76730900 0.00000000 1 Si Si6 1 0.74868800 0.75000000 0.99868800 1 Si Si7 1 0.25131200 0.25000000 0.00131200 1 O O8 1 0.00000000 0.50000000 0.50000000 1 O O9 1 0.50000000 0.00000000 0.50000000 1 " 555513,mp-555513,False,0.3870592018194454,-1.1703527248611119,2004,"# generated using pymatgen data_CS2NF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.00973700 _cell_length_b 7.55060837 _cell_length_c 8.18644018 _cell_angle_alpha 97.15475627 _cell_angle_beta 90.57000387 _cell_angle_gamma 92.39641019 _symmetry_Int_Tables_number 1 _chemical_formula_structural CS2NF5 _chemical_formula_sum 'C2 S4 N2 F10' _cell_volume 306.94905295 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.62432600 0.49285000 0.22112500 1 C C1 1 0.37567400 0.50715000 0.77887500 1 S S2 1 0.12029800 0.19263200 0.77433800 1 S S3 1 0.87970200 0.80736800 0.22566200 1 S S4 1 0.49389900 0.33091000 0.29306000 1 S S5 1 0.50610100 0.66909000 0.70694000 1 N N6 1 0.72101300 0.61296600 0.14871900 1 N N7 1 0.27898700 0.38703400 0.85128100 1 F F8 1 0.27092600 0.09185800 0.90748600 1 F F9 1 0.72907400 0.90814200 0.09251400 1 F F10 1 0.12024900 0.76699100 0.09972400 1 F F11 1 0.03324100 0.99479800 0.29361300 1 F F12 1 0.95967500 0.28366500 0.63521500 1 F F13 1 0.87975100 0.23300900 0.90027600 1 F F14 1 0.96675900 0.00520200 0.70638700 1 F F15 1 0.04032500 0.71633500 0.36478500 1 F F16 1 0.35393000 0.14135100 0.64291800 1 F F17 1 0.64607000 0.85864900 0.35708200 1 " 542512,mp-542512,False,0.0,-2.7160329721551717,2004,"# generated using pymatgen data_NaPr2RuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.00227200 _cell_length_b 5.58387700 _cell_length_c 9.72230425 _cell_angle_alpha 55.79267209 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaPr2RuO6 _chemical_formula_sum 'Na2 Pr4 Ru2 O12' _cell_volume 269.48263835 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.00000000 0.50000000 1 Pr Pr2 1 0.07154700 0.77308000 0.74669200 1 Pr Pr3 1 0.57154700 0.22692000 0.75330800 1 Pr Pr4 1 0.92845300 0.22692000 0.25330800 1 Pr Pr5 1 0.42845300 0.77308000 0.24669200 1 Ru Ru6 1 0.50000000 0.50000000 0.00000000 1 Ru Ru7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.32718400 0.84284000 0.94893500 1 O O9 1 0.82718400 0.15716000 0.55106500 1 O O10 1 0.67281600 0.15716000 0.05106500 1 O O11 1 0.17281600 0.84284000 0.44893500 1 O O12 1 0.45173300 0.61398700 0.76910300 1 O O13 1 0.95173300 0.38601300 0.73089700 1 O O14 1 0.54826700 0.38601300 0.23089700 1 O O15 1 0.04826700 0.61398700 0.26910300 1 O O16 1 0.78096400 0.73194200 0.93274800 1 O O17 1 0.28096400 0.26805800 0.56725200 1 O O18 1 0.21903600 0.26805800 0.06725200 1 O O19 1 0.71903600 0.73194200 0.43274800 1 " 568039,mp-568039,False,0.016615230625006028,-1.3907377825331557,2004,"# generated using pymatgen data_Cs(WCl3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.82904058 _cell_length_b 9.82904058 _cell_length_c 8.71656700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000388 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(WCl3)3 _chemical_formula_sum 'Cs2 W6 Cl18' _cell_volume 729.28678375 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.66666700 0.33333300 0.41900100 1 Cs Cs1 1 0.33333300 0.66666700 0.58099900 1 W W2 1 0.16008500 0.18632500 0.12556900 1 W W3 1 0.18632500 0.02624000 0.87443100 1 W W4 1 0.97376000 0.16008500 0.87443100 1 W W5 1 0.02624000 0.83991500 0.12556900 1 W W6 1 0.83991500 0.81367500 0.87443100 1 W W7 1 0.81367500 0.97376000 0.12556900 1 Cl Cl8 1 0.65225900 0.59835000 0.70283400 1 Cl Cl9 1 0.05390900 0.65225900 0.29716600 1 Cl Cl10 1 0.84671900 0.59741600 0.99798800 1 Cl Cl11 1 0.59835000 0.94609100 0.29716600 1 Cl Cl12 1 0.40258400 0.24930400 0.99798800 1 Cl Cl13 1 0.59741600 0.75069600 0.00201200 1 Cl Cl14 1 0.97059800 0.17962300 0.30798000 1 Cl Cl15 1 0.82037700 0.79097500 0.30798000 1 Cl Cl16 1 0.75069600 0.15328100 0.99798800 1 Cl Cl17 1 0.24930400 0.84671900 0.00201200 1 Cl Cl18 1 0.17962300 0.20902500 0.69202000 1 Cl Cl19 1 0.02940200 0.82037700 0.69202000 1 Cl Cl20 1 0.79097500 0.97059800 0.69202000 1 Cl Cl21 1 0.20902500 0.02940200 0.30798000 1 Cl Cl22 1 0.15328100 0.40258400 0.00201200 1 Cl Cl23 1 0.94609100 0.34774100 0.70283400 1 Cl Cl24 1 0.34774100 0.40165000 0.29716600 1 Cl Cl25 1 0.40165000 0.05390900 0.70283400 1 " 567714,mp-567714,False,0.0,-1.5785873494444445,2004,"# generated using pymatgen data_Rb2AgBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.72445300 _cell_length_b 9.85655500 _cell_length_c 19.16944600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2AgBr3 _chemical_formula_sum 'Rb8 Ag4 Br12' _cell_volume 892.66034917 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.92201300 0.71280900 1 Rb Rb1 1 0.75000000 0.25431100 0.04168500 1 Rb Rb2 1 0.75000000 0.42201300 0.78719100 1 Rb Rb3 1 0.25000000 0.57798700 0.21280900 1 Rb Rb4 1 0.25000000 0.74568900 0.95831500 1 Rb Rb5 1 0.75000000 0.75431100 0.45831500 1 Rb Rb6 1 0.25000000 0.24568900 0.54168500 1 Rb Rb7 1 0.25000000 0.07798700 0.28719100 1 Ag Ag8 1 0.25000000 0.12787400 0.86581200 1 Ag Ag9 1 0.75000000 0.37212600 0.36581200 1 Ag Ag10 1 0.75000000 0.87212600 0.13418800 1 Ag Ag11 1 0.25000000 0.62787400 0.63418800 1 Br Br12 1 0.75000000 0.12293100 0.42767300 1 Br Br13 1 0.25000000 0.18524200 0.72603200 1 Br Br14 1 0.25000000 0.37706900 0.92767300 1 Br Br15 1 0.25000000 0.00095100 0.09999200 1 Br Br16 1 0.75000000 0.49904900 0.59999200 1 Br Br17 1 0.75000000 0.31475800 0.22603300 1 Br Br18 1 0.25000000 0.50095100 0.40000800 1 Br Br19 1 0.75000000 0.99904900 0.90000800 1 Br Br20 1 0.25000000 0.87706900 0.57232700 1 Br Br21 1 0.25000000 0.68524200 0.77396800 1 Br Br22 1 0.75000000 0.62293100 0.07232700 1 Br Br23 1 0.75000000 0.81475800 0.27396800 1 " 2929,mp-2929,False,0.12044266375000046,-3.0953817429999995,2004,"# generated using pymatgen data_BaTbO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.45163700 _cell_length_b 4.45163700 _cell_length_c 4.45163700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaTbO3 _chemical_formula_sum 'Ba1 Tb1 O3' _cell_volume 88.21841086 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.50000000 0.50000000 1 Tb Tb1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 0.00000000 0.50000000 1 O O3 1 0.50000000 0.00000000 0.00000000 1 O O4 1 0.00000000 0.50000000 0.00000000 1 " 542515,mp-542515,False,0.0,-2.2797326691176467,2004,"# generated using pymatgen data_Gd2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.82462637 _cell_length_b 6.82462637 _cell_length_c 16.43134000 _cell_angle_alpha 76.05234216 _cell_angle_beta 76.05234216 _cell_angle_gamma 45.01222350 _symmetry_Int_Tables_number 1 _chemical_formula_structural Gd2Te4O11 _chemical_formula_sum 'Gd4 Te8 O22' _cell_volume 522.51592170 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.63014400 0.13166100 0.03758400 1 Gd Gd1 1 0.86833900 0.36985600 0.46241600 1 Gd Gd2 1 0.36985600 0.86833900 0.96241600 1 Gd Gd3 1 0.13166100 0.63014400 0.53758400 1 Te Te4 1 0.58871100 0.15240300 0.37429700 1 Te Te5 1 0.84759700 0.41128900 0.12570300 1 Te Te6 1 0.41128900 0.84759700 0.62570300 1 Te Te7 1 0.15240300 0.58871100 0.87429700 1 Te Te8 1 0.15610900 0.60247100 0.19917800 1 Te Te9 1 0.39752900 0.84389100 0.30082200 1 Te Te10 1 0.84389100 0.39752900 0.80082200 1 Te Te11 1 0.60247100 0.15610900 0.69917800 1 O O12 1 0.68365600 0.81237100 0.37183400 1 O O13 1 0.18762900 0.31634400 0.12816600 1 O O14 1 0.31634400 0.18762900 0.62816600 1 O O15 1 0.81237100 0.68365600 0.87183400 1 O O16 1 0.24973700 0.33476300 0.44666800 1 O O17 1 0.66523700 0.75026300 0.05333200 1 O O18 1 0.75026300 0.66523700 0.55333200 1 O O19 1 0.33476300 0.24973700 0.94666800 1 O O20 1 0.81904700 0.04040200 0.45438900 1 O O21 1 0.95959800 0.18095300 0.04561100 1 O O22 1 0.18095300 0.95959800 0.54561100 1 O O23 1 0.04040200 0.81904700 0.95438900 1 O O24 1 0.44302200 0.60660600 0.40188200 1 O O25 1 0.39339400 0.55697800 0.09811800 1 O O26 1 0.55697800 0.39339400 0.59811800 1 O O27 1 0.60660600 0.44302200 0.90188200 1 O O28 1 0.09274500 0.20401200 0.33156100 1 O O29 1 0.79598800 0.90725500 0.16843900 1 O O30 1 0.90725500 0.79598800 0.66843900 1 O O31 1 0.20401200 0.09274500 0.83156100 1 O O32 1 0.14587900 0.85412100 0.25000000 1 O O33 1 0.85412100 0.14587900 0.75000000 1 " 3010,mp-3010,False,0.013126654999999765,-3.362292641666666,2004,"# generated using pymatgen data_Rb2TbF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01175727 _cell_length_b 7.01175727 _cell_length_c 7.50972701 _cell_angle_alpha 89.36686390 _cell_angle_beta 89.36686390 _cell_angle_gamma 117.84817330 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2TbF6 _chemical_formula_sum 'Rb4 Tb2 F12' _cell_volume 326.37977293 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.64332500 0.32536900 0.99877900 1 Rb Rb1 1 0.67463100 0.35667500 0.50122100 1 Rb Rb2 1 0.32536900 0.64332500 0.49877900 1 Rb Rb3 1 0.35667500 0.67463100 0.00122100 1 Tb Tb4 1 0.96092500 0.03907500 0.25000000 1 Tb Tb5 1 0.03907500 0.96092500 0.75000000 1 F F6 1 0.12950800 0.92633100 0.04528500 1 F F7 1 0.07366900 0.87049200 0.45471500 1 F F8 1 0.87049200 0.07366900 0.95471500 1 F F9 1 0.92633100 0.12950800 0.54528500 1 F F10 1 0.00452700 0.61862300 0.76767800 1 F F11 1 0.38137700 0.99547300 0.73232200 1 F F12 1 0.70248000 0.69212000 0.23558300 1 F F13 1 0.30788000 0.29752000 0.26441700 1 F F14 1 0.29752000 0.30788000 0.76441700 1 F F15 1 0.69212000 0.70248000 0.73558300 1 F F16 1 0.61862300 0.00452700 0.26767800 1 F F17 1 0.99547300 0.38137700 0.23232200 1 " 556369,mp-556369,False,0.0,-1.0753870707343751,2004,"# generated using pymatgen data_CdHg2SeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.02288500 _cell_length_b 7.35483560 _cell_length_c 7.69477917 _cell_angle_alpha 74.42970602 _cell_angle_beta 68.54983371 _cell_angle_gamma 64.29397634 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHg2SeO6 _chemical_formula_sum 'Cd2 Hg4 Se2 O12' _cell_volume 330.44289350 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.33393900 0.13670000 0.21224700 1 Cd Cd1 1 0.66606100 0.86330000 0.78775300 1 Hg Hg2 1 0.84446000 0.64350300 0.20941100 1 Hg Hg3 1 0.15554000 0.35649700 0.79058900 1 Hg Hg4 1 0.65753600 0.35853000 0.79196900 1 Hg Hg5 1 0.34246400 0.64147000 0.20803100 1 Se Se6 1 0.79749000 0.13397800 0.31305200 1 Se Se7 1 0.20251000 0.86602200 0.68694800 1 O O8 1 0.63636200 0.20610800 0.17017500 1 O O9 1 0.44970600 0.19688300 0.86185400 1 O O10 1 0.94189900 0.92056400 0.83051600 1 O O11 1 0.77860700 0.92070300 0.45525000 1 O O12 1 0.27805300 0.67426200 0.57005700 1 O O13 1 0.15287500 0.47705500 0.24348500 1 O O14 1 0.22139300 0.07929700 0.54475000 1 O O15 1 0.55029400 0.80311700 0.13814600 1 O O16 1 0.36363800 0.79389200 0.82982500 1 O O17 1 0.84712500 0.52294500 0.75651500 1 O O18 1 0.72194700 0.32573800 0.42994300 1 O O19 1 0.05810100 0.07943600 0.16948400 1 " 556626,mp-556626,False,0.0,-2.921560358511905,2004,"# generated using pymatgen data_Eu3BWO9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.82343041 _cell_length_b 8.82343041 _cell_length_c 5.53684300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000306 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3BWO9 _chemical_formula_sum 'Eu6 B2 W2 O18' _cell_volume 373.30839520 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.71934400 0.07569000 0.20814500 1 Eu Eu1 1 0.35634600 0.28065600 0.20814500 1 Eu Eu2 1 0.07569000 0.35634600 0.70814500 1 Eu Eu3 1 0.28065600 0.92431000 0.70814500 1 Eu Eu4 1 0.64365400 0.71934400 0.70814500 1 Eu Eu5 1 0.92431000 0.64365400 0.20814500 1 B B6 1 0.00000000 0.00000000 0.87788300 1 B B7 1 0.00000000 0.00000000 0.37788300 1 W W8 1 0.66666700 0.33333300 0.74852600 1 W W9 1 0.33333300 0.66666700 0.24852600 1 O O10 1 0.79497700 0.26173700 0.54071000 1 O O11 1 0.13513000 0.61185000 0.46761500 1 O O12 1 0.05594800 0.17650500 0.37119400 1 O O13 1 0.73826300 0.53324000 0.54071000 1 O O14 1 0.94405200 0.82349500 0.87119400 1 O O15 1 0.87944300 0.05594800 0.87119400 1 O O16 1 0.38815000 0.52328000 0.46761500 1 O O17 1 0.53324000 0.79497700 0.04071000 1 O O18 1 0.20502300 0.73826300 0.04071000 1 O O19 1 0.17650500 0.12055700 0.87119400 1 O O20 1 0.46676000 0.20502300 0.54071000 1 O O21 1 0.47672000 0.86487000 0.46761500 1 O O22 1 0.52328000 0.13513000 0.96761500 1 O O23 1 0.86487000 0.38815000 0.96761500 1 O O24 1 0.26173700 0.46676000 0.04071000 1 O O25 1 0.61185000 0.47672000 0.96761500 1 O O26 1 0.12055700 0.94405200 0.37119400 1 O O27 1 0.82349500 0.87944300 0.37119400 1 " 3076,mp-3076,False,0.022980189444445465,-1.0554261916666665,2004,"# generated using pymatgen data_LaSnPt _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.70744300 _cell_length_b 7.62718500 _cell_length_c 8.17362300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSnPt _chemical_formula_sum 'La4 Sn4 Pt4' _cell_volume 293.47016282 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.48455800 0.80552300 1 La La1 1 0.25000000 0.01544200 0.30552300 1 La La2 1 0.75000000 0.98455800 0.69447700 1 La La3 1 0.25000000 0.51544200 0.19447700 1 Sn Sn4 1 0.25000000 0.67349300 0.58264200 1 Sn Sn5 1 0.25000000 0.17349300 0.91735800 1 Sn Sn6 1 0.75000000 0.32650700 0.41735800 1 Sn Sn7 1 0.75000000 0.82650700 0.08264200 1 Pt Pt8 1 0.25000000 0.78897000 0.90801200 1 Pt Pt9 1 0.25000000 0.28897000 0.59198800 1 Pt Pt10 1 0.75000000 0.71103000 0.40801200 1 Pt Pt11 1 0.75000000 0.21103000 0.09198800 1 " 556631,mp-556631,False,0.0,-3.44603715505,2004,"# generated using pymatgen data_KZrSnF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05310200 _cell_length_b 8.54287500 _cell_length_c 12.67308400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KZrSnF7 _chemical_formula_sum 'K4 Zr4 Sn4 F28' _cell_volume 655.33650019 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.21371800 0.75000000 0.25000000 1 K K1 1 0.21371800 0.25000000 0.25000000 1 K K2 1 0.78628200 0.25000000 0.75000000 1 K K3 1 0.78628200 0.75000000 0.75000000 1 Zr Zr4 1 0.25110400 0.00000000 0.91481200 1 Zr Zr5 1 0.74889600 0.00000000 0.08518800 1 Zr Zr6 1 0.74889600 0.50000000 0.41481200 1 Zr Zr7 1 0.25110400 0.50000000 0.58518800 1 Sn Sn8 1 0.23513400 0.00000000 0.59349800 1 Sn Sn9 1 0.76486600 0.00000000 0.40650200 1 Sn Sn10 1 0.76486600 0.50000000 0.09349800 1 Sn Sn11 1 0.23513400 0.50000000 0.90650200 1 F F12 1 0.50000300 0.00000000 0.19441500 1 F F13 1 0.15959700 0.26714200 0.60964900 1 F F14 1 0.15959700 0.23285800 0.89035100 1 F F15 1 0.87370600 0.00000000 0.92850300 1 F F16 1 0.87749400 0.00000000 0.58386300 1 F F17 1 0.09459500 0.50000000 0.74016500 1 F F18 1 0.90540500 0.00000000 0.24016500 1 F F19 1 0.50000000 0.35793100 0.50000000 1 F F20 1 0.84040300 0.73285800 0.39035100 1 F F21 1 0.15959700 0.76714200 0.89035100 1 F F22 1 0.84040300 0.76714200 0.10964900 1 F F23 1 0.50000000 0.14206900 0.00000000 1 F F24 1 0.12629400 0.00000000 0.07149700 1 F F25 1 0.12629400 0.50000000 0.42850300 1 F F26 1 0.49999700 0.00000000 0.80558500 1 F F27 1 0.49999700 0.50000000 0.69441500 1 F F28 1 0.15959700 0.73285800 0.60964900 1 F F29 1 0.12250600 0.50000000 0.08386300 1 F F30 1 0.12250600 0.00000000 0.41613700 1 F F31 1 0.09459500 0.00000000 0.75983500 1 F F32 1 0.87749400 0.50000000 0.91613700 1 F F33 1 0.90540500 0.50000000 0.25983500 1 F F34 1 0.50000300 0.50000000 0.30558500 1 F F35 1 0.87370600 0.50000000 0.57149700 1 F F36 1 0.50000000 0.85793100 0.00000000 1 F F37 1 0.50000000 0.64206900 0.50000000 1 F F38 1 0.84040300 0.23285800 0.10964900 1 F F39 1 0.84040300 0.26714200 0.39035100 1 " 556632,mp-556632,False,0.023287512406278132,-2.6251209744396546,2004,"# generated using pymatgen data_Ba4PrMn3O12 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.55242042 _cell_length_b 10.55242042 _cell_length_c 10.55242103 _cell_angle_alpha 32.55570459 _cell_angle_beta 32.55570459 _cell_angle_gamma 32.55570682 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba4PrMn3O12 _chemical_formula_sum 'Ba4 Pr1 Mn3 O12' _cell_volume 302.58741215 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.27771200 0.27771200 0.27771200 1 Ba Ba1 1 0.13058200 0.13058200 0.13058200 1 Ba Ba2 1 0.72228800 0.72228800 0.72228800 1 Ba Ba3 1 0.86941800 0.86941800 0.86941800 1 Pr Pr4 1 0.00000000 0.00000000 0.00000000 1 Mn Mn5 1 0.58596100 0.58596100 0.58596100 1 Mn Mn6 1 0.41403900 0.41403900 0.41403900 1 Mn Mn7 1 0.50000000 0.50000000 0.50000000 1 O O8 1 0.39411200 0.39411200 0.83379500 1 O O9 1 0.60588800 0.16620500 0.60588800 1 O O10 1 0.69032400 0.22672000 0.22672000 1 O O11 1 0.22672000 0.69032400 0.22672000 1 O O12 1 0.39411200 0.83379500 0.39411200 1 O O13 1 0.77328000 0.77328000 0.30967600 1 O O14 1 0.16620500 0.60588800 0.60588800 1 O O15 1 0.22672000 0.22672000 0.69032400 1 O O16 1 0.77328000 0.30967600 0.77328000 1 O O17 1 0.83379500 0.39411200 0.39411200 1 O O18 1 0.60588800 0.60588800 0.16620500 1 O O19 1 0.30967600 0.77328000 0.77328000 1 " 542535,mp-542535,False,0.01363351386363476,-1.7871750232601877,2004,"# generated using pymatgen data_Cs2CrH2Cl5O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.16350907 _cell_length_b 14.41974174 _cell_length_c 9.76755792 _cell_angle_alpha 73.86882919 _cell_angle_beta 89.98958859 _cell_angle_gamma 89.98635415 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CrH2Cl5O _chemical_formula_sum 'Cs8 Cr4 H8 Cl20 O4' _cell_volume 1104.52524802 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75001900 0.76393800 0.29145600 1 Cs Cs1 1 0.75001300 0.26388300 0.79142200 1 Cs Cs2 1 0.25000300 0.23595600 0.70875300 1 Cs Cs3 1 0.24999100 0.73600800 0.20864800 1 Cs Cs4 1 0.25000800 0.87483800 0.62586500 1 Cs Cs5 1 0.24999800 0.37480800 0.12595300 1 Cs Cs6 1 0.75001300 0.12523500 0.37405400 1 Cs Cs7 1 0.75000200 0.62517900 0.87413100 1 Cr Cr8 1 0.74996000 0.44320000 0.33010100 1 Cr Cr9 1 0.25020400 0.05700800 0.16990800 1 Cr Cr10 1 0.74995500 0.94332400 0.82944200 1 Cr Cr11 1 0.24989500 0.55661800 0.67038100 1 H H12 1 0.65195200 0.01782000 0.05300300 1 H H13 1 0.65188200 0.51814900 0.55317100 1 H H14 1 0.34801100 0.98139400 0.94740300 1 H H15 1 0.34805700 0.48185400 0.44724200 1 H H16 1 0.15197300 0.98145900 0.94748700 1 H H17 1 0.15194300 0.48185800 0.44719900 1 H H18 1 0.84801700 0.01779800 0.05299500 1 H H19 1 0.84795500 0.51811300 0.55310000 1 Cl Cl20 1 0.75005700 0.87841100 0.63470400 1 Cl Cl21 1 0.74991500 0.37856500 0.13521500 1 Cl Cl22 1 0.25016900 0.12155600 0.36490500 1 Cl Cl23 1 0.24997100 0.62151400 0.86515400 1 Cl Cl24 1 0.54044500 0.05659900 0.72506400 1 Cl Cl25 1 0.54024700 0.55658500 0.22580700 1 Cl Cl26 1 0.46016100 0.66546000 0.55297100 1 Cl Cl27 1 0.46029900 0.16570100 0.05280200 1 Cl Cl28 1 0.04041800 0.94363800 0.27408000 1 Cl Cl29 1 0.04026900 0.44343400 0.77457400 1 Cl Cl30 1 0.96016800 0.33448500 0.44723600 1 Cl Cl31 1 0.96037000 0.83464700 0.94689200 1 Cl Cl32 1 0.45981500 0.94357800 0.27409500 1 Cl Cl33 1 0.45968600 0.44345600 0.77456400 1 Cl Cl34 1 0.53972000 0.33447800 0.44721800 1 Cl Cl35 1 0.53968900 0.83466100 0.94688900 1 Cl Cl36 1 0.95957500 0.05660300 0.72509400 1 Cl Cl37 1 0.95961800 0.55655300 0.22584300 1 Cl Cl38 1 0.03973800 0.66548800 0.55297400 1 Cl Cl39 1 0.03993500 0.16571100 0.05281600 1 O O40 1 0.74995900 0.00129400 0.00650800 1 O O41 1 0.74989300 0.50070200 0.50759100 1 O O42 1 0.25004500 0.99948600 0.99230200 1 O O43 1 0.24998800 0.49895400 0.49298200 1 " 3073,mp-3073,False,0.0,-2.286895715,2004,"# generated using pymatgen data_Sm2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85557577 _cell_length_b 6.85557577 _cell_length_c 16.56734419 _cell_angle_alpha 76.44239490 _cell_angle_beta 76.44239490 _cell_angle_gamma 45.08911404 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Te4O11 _chemical_formula_sum 'Sm4 Te8 O22' _cell_volume 533.38361380 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.13131200 0.63207700 0.03763000 1 Sm Sm1 1 0.36792300 0.86868800 0.46237000 1 Sm Sm2 1 0.86868800 0.36792300 0.96237000 1 Sm Sm3 1 0.63207700 0.13131200 0.53763000 1 Te Te4 1 0.91345400 0.35007900 0.62485900 1 Te Te5 1 0.64992100 0.08654600 0.87514100 1 Te Te6 1 0.08654600 0.64992100 0.37514100 1 Te Te7 1 0.35007900 0.91345400 0.12485900 1 Te Te8 1 0.10122900 0.66032600 0.69831000 1 Te Te9 1 0.33967400 0.89877100 0.80169000 1 Te Te10 1 0.89877100 0.33967400 0.30169000 1 Te Te11 1 0.66032600 0.10122900 0.19831000 1 O O12 1 0.34993700 0.65006300 0.75000000 1 O O13 1 0.65006300 0.34993700 0.25000000 1 O O14 1 0.68377300 0.45771200 0.54596800 1 O O15 1 0.54228800 0.31622700 0.95403200 1 O O16 1 0.31622700 0.54228800 0.45403200 1 O O17 1 0.45771200 0.68377300 0.04596800 1 O O18 1 0.69831600 0.59711500 0.83160400 1 O O19 1 0.40288500 0.30168400 0.66839600 1 O O20 1 0.30168400 0.40288500 0.16839600 1 O O21 1 0.59711500 0.69831600 0.33160400 1 O O22 1 0.81858200 0.68890900 0.62650800 1 O O23 1 0.31109100 0.18141800 0.87349200 1 O O24 1 0.89386700 0.05865400 0.09845800 1 O O25 1 0.94134600 0.10613300 0.40154200 1 O O26 1 0.10613300 0.94134600 0.90154200 1 O O27 1 0.05865400 0.89386700 0.59845800 1 O O28 1 0.75062900 0.83267600 0.44670000 1 O O29 1 0.16732400 0.24937100 0.05330000 1 O O30 1 0.24937100 0.16732400 0.55330000 1 O O31 1 0.83267600 0.75062900 0.94670000 1 O O32 1 0.68890900 0.81858200 0.12650800 1 O O33 1 0.18141800 0.31109100 0.37349200 1 " 542545,mp-542545,False,0.0,-1.0265097043988978,2004,"# generated using pymatgen data_K3Nb2AsSe11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.14478449 _cell_length_b 10.14478449 _cell_length_c 10.09721085 _cell_angle_alpha 82.85039004 _cell_angle_beta 82.85039004 _cell_angle_gamma 82.47342233 _symmetry_Int_Tables_number 1 _chemical_formula_structural K3Nb2AsSe11 _chemical_formula_sum 'K6 Nb4 As2 Se22' _cell_volume 1016.00958953 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.89941400 0.05565600 0.74994900 1 K K1 1 0.05565600 0.89941400 0.24994900 1 K K2 1 0.80051900 0.66277100 0.91621200 1 K K3 1 0.66277100 0.80051900 0.41621200 1 K K4 1 0.27232700 0.43081100 0.16523500 1 K K5 1 0.43081100 0.27232700 0.66523500 1 Nb Nb6 1 0.41016000 0.82675500 0.83067100 1 Nb Nb7 1 0.82675500 0.41016000 0.33067100 1 Nb Nb8 1 0.15755800 0.70896700 0.64647400 1 Nb Nb9 1 0.70896700 0.15755800 0.14647400 1 As As10 1 0.04555100 0.35099100 0.59756700 1 As As11 1 0.35099100 0.04555100 0.09756700 1 Se Se12 1 0.14143900 0.74008200 0.90388800 1 Se Se13 1 0.74008200 0.14143900 0.40388800 1 Se Se14 1 0.25916700 0.94361900 0.62738400 1 Se Se15 1 0.94361900 0.25916700 0.12738400 1 Se Se16 1 0.44107300 0.64024500 0.66778800 1 Se Se17 1 0.64024500 0.44107300 0.16778800 1 Se Se18 1 0.19874300 0.50730200 0.49220900 1 Se Se19 1 0.50730200 0.19874300 0.99220900 1 Se Se20 1 0.22567700 0.03282300 0.90511100 1 Se Se21 1 0.03282300 0.22567700 0.40511100 1 Se Se22 1 0.13153900 0.51898700 0.84375600 1 Se Se23 1 0.51898700 0.13153900 0.34375600 1 Se Se24 1 0.44170700 0.81467300 0.08932900 1 Se Se25 1 0.81467300 0.44170700 0.58932900 1 Se Se26 1 0.49323400 0.57454300 0.89238600 1 Se Se27 1 0.57454300 0.49323400 0.39238600 1 Se Se28 1 0.31065200 0.81562700 0.43908500 1 Se Se29 1 0.81562700 0.31065200 0.93908500 1 Se Se30 1 0.59717800 0.94246900 0.74692900 1 Se Se31 1 0.94246900 0.59717800 0.24692900 1 Se Se32 1 0.93833500 0.78502600 0.58659900 1 Se Se33 1 0.78502600 0.93833500 0.08659900 1 " 2196,mp-2196,False,0.0,-0.8492817744444446,2004,"# generated using pymatgen data_BaSb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.46957100 _cell_length_b 11.75878800 _cell_length_c 12.66201333 _cell_angle_alpha 79.93667050 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSb2 _chemical_formula_sum 'Ba6 Sb12' _cell_volume 655.23594012 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.25000000 0.94105400 0.76687000 1 Ba Ba1 1 0.75000000 0.05894600 0.23313000 1 Ba Ba2 1 0.25000000 0.28523500 0.43958100 1 Ba Ba3 1 0.75000000 0.71476500 0.56041900 1 Ba Ba4 1 0.25000000 0.62038300 0.08846600 1 Ba Ba5 1 0.75000000 0.37961700 0.91153400 1 Sb Sb6 1 0.25000000 0.94533800 0.45004400 1 Sb Sb7 1 0.75000000 0.05466200 0.54995600 1 Sb Sb8 1 0.25000000 0.92972200 0.05088400 1 Sb Sb9 1 0.75000000 0.07027800 0.94911600 1 Sb Sb10 1 0.25000000 0.59337500 0.77187900 1 Sb Sb11 1 0.75000000 0.40662500 0.22812100 1 Sb Sb12 1 0.75000000 0.74540200 0.27413300 1 Sb Sb13 1 0.25000000 0.25459800 0.72586700 1 Sb Sb14 1 0.75000000 0.39932000 0.63027300 1 Sb Sb15 1 0.25000000 0.60068000 0.36972700 1 Sb Sb16 1 0.75000000 0.70819300 0.86690800 1 Sb Sb17 1 0.25000000 0.29180700 0.13309200 1 " 568224,mp-568224,False,0.013961043249997473,-1.7191952189062498,2004,"# generated using pymatgen data_Sm3CuSe6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.03508100 _cell_length_b 7.23385700 _cell_length_c 7.95462499 _cell_angle_alpha 89.41333398 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm3CuSe6 _chemical_formula_sum 'Sm12 Cu4 Se24' _cell_volume 980.19180156 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.75000000 0.76135000 0.44288100 1 Sm Sm1 1 0.58739300 0.25556800 0.55901100 1 Sm Sm2 1 0.40955600 0.27191400 0.94234800 1 Sm Sm3 1 0.09044400 0.27191400 0.94234800 1 Sm Sm4 1 0.90955600 0.72808600 0.05765200 1 Sm Sm5 1 0.75000000 0.23646600 0.94525800 1 Sm Sm6 1 0.41260700 0.74443200 0.44098900 1 Sm Sm7 1 0.08739300 0.74443200 0.44098900 1 Sm Sm8 1 0.59044400 0.72808600 0.05765200 1 Sm Sm9 1 0.25000000 0.23865000 0.55711900 1 Sm Sm10 1 0.25000000 0.76353400 0.05474200 1 Sm Sm11 1 0.91260700 0.25556800 0.55901100 1 Cu Cu12 1 0.47127700 0.89658300 0.79555100 1 Cu Cu13 1 0.97127700 0.10341700 0.20444900 1 Cu Cu14 1 0.52872300 0.10341700 0.20444900 1 Cu Cu15 1 0.02872300 0.89658300 0.79555100 1 Se Se16 1 0.58124200 0.10879600 0.91003500 1 Se Se17 1 0.08124200 0.89120400 0.08996500 1 Se Se18 1 0.25000000 0.88500500 0.39713300 1 Se Se19 1 0.17399400 0.43123500 0.25022500 1 Se Se20 1 0.41875800 0.89120400 0.08996500 1 Se Se21 1 0.82523000 0.42138200 0.25530200 1 Se Se22 1 0.99982800 0.57320800 0.74719900 1 Se Se23 1 0.67399400 0.56876500 0.74977500 1 Se Se24 1 0.82600600 0.56876500 0.74977500 1 Se Se25 1 0.75000000 0.87400400 0.09639000 1 Se Se26 1 0.41861600 0.11614900 0.59748000 1 Se Se27 1 0.49982800 0.42679200 0.25280100 1 Se Se28 1 0.91861600 0.88385100 0.40252000 1 Se Se29 1 0.17477000 0.57861800 0.74469800 1 Se Se30 1 0.75000000 0.11499500 0.60286700 1 Se Se31 1 0.50017200 0.57320800 0.74719900 1 Se Se32 1 0.67477000 0.42138200 0.25530200 1 Se Se33 1 0.58138400 0.88385100 0.40252000 1 Se Se34 1 0.32600600 0.43123500 0.25022500 1 Se Se35 1 0.32523000 0.57861800 0.74469800 1 Se Se36 1 0.00017200 0.42679200 0.25280100 1 Se Se37 1 0.08138400 0.11614900 0.59748000 1 Se Se38 1 0.25000000 0.12599600 0.90361000 1 Se Se39 1 0.91875800 0.10879600 0.91003500 1 " 1205362,mp-1205362,False,0.07185741892308073,-2.1699044623333337,2004,"# generated using pymatgen data_NbAgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.63359769 _cell_length_b 5.63359769 _cell_length_c 8.01232000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.40294273 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAgO3 _chemical_formula_sum 'Nb4 Ag4 O12' _cell_volume 254.28409993 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.50000000 0.00000000 0.00000000 1 Nb Nb1 1 0.00000000 0.50000000 0.00000000 1 Nb Nb2 1 0.50000000 0.00000000 0.50000000 1 Nb Nb3 1 0.00000000 0.50000000 0.50000000 1 Ag Ag4 1 0.00443300 0.99556700 0.75000000 1 Ag Ag5 1 0.99556700 0.00443300 0.25000000 1 Ag Ag6 1 0.50346300 0.49653700 0.75000000 1 Ag Ag7 1 0.49653700 0.50346300 0.25000000 1 O O8 1 0.70609700 0.70609700 0.00000000 1 O O9 1 0.70609700 0.70609700 0.50000000 1 O O10 1 0.29390300 0.29390300 0.00000000 1 O O11 1 0.29390300 0.29390300 0.50000000 1 O O12 1 0.79187200 0.20812800 0.96930300 1 O O13 1 0.20812800 0.79187200 0.03069700 1 O O14 1 0.79187200 0.20812800 0.53069700 1 O O15 1 0.20812800 0.79187200 0.46930300 1 O O16 1 0.46105400 0.97718900 0.75000000 1 O O17 1 0.97718900 0.46105400 0.25000000 1 O O18 1 0.53894600 0.02281100 0.25000000 1 O O19 1 0.02281100 0.53894600 0.75000000 1 " 1204475,mp-1204475,False,0.1858436441666642,-0.35938643770833306,2004,"# generated using pymatgen data_RbCu2H2C3N3O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.80966470 _cell_length_b 8.35605900 _cell_length_c 12.17448595 _cell_angle_alpha 90.00000000 _cell_angle_beta 92.21199855 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCu2H2C3N3O _chemical_formula_sum 'Rb4 Cu8 H8 C12 N12 O4' _cell_volume 793.89083045 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.35629300 0.05987400 0.79937200 1 Rb Rb1 1 0.14370700 0.55987400 0.20062800 1 Rb Rb2 1 0.64370700 0.94012600 0.20062800 1 Rb Rb3 1 0.85629300 0.44012600 0.79937200 1 Cu Cu4 1 0.32158600 0.21690800 0.39900400 1 Cu Cu5 1 0.17841400 0.71690800 0.60099600 1 Cu Cu6 1 0.67841400 0.78309200 0.60099600 1 Cu Cu7 1 0.82158600 0.28309200 0.39900400 1 Cu Cu8 1 0.37311400 0.60707600 0.93170400 1 Cu Cu9 1 0.12688600 0.10707600 0.06829600 1 Cu Cu10 1 0.62688600 0.39292400 0.06829600 1 Cu Cu11 1 0.87311400 0.89292400 0.93170400 1 H H12 1 0.60641100 0.22060700 0.60983200 1 H H13 1 0.89358900 0.72060700 0.39016800 1 H H14 1 0.39358900 0.77939300 0.39016800 1 H H15 1 0.10641100 0.27939300 0.60983200 1 H H16 1 0.48120300 0.35738400 0.63597800 1 H H17 1 0.01879700 0.85738400 0.36402200 1 H H18 1 0.51879700 0.64261600 0.36402200 1 H H19 1 0.98120300 0.14261600 0.63597800 1 C C20 1 0.27124400 0.02291000 0.46832600 1 C C21 1 0.22875600 0.52291000 0.53167400 1 C C22 1 0.72875600 0.97709000 0.53167400 1 C C23 1 0.77124400 0.47709000 0.46832600 1 C C24 1 0.26766200 0.41326500 0.95993300 1 C C25 1 0.23233800 0.91326500 0.04006700 1 C C26 1 0.73233800 0.58673500 0.04006700 1 C C27 1 0.76766200 0.08673500 0.95993300 1 C C28 1 0.43926900 0.27449600 0.27251100 1 C C29 1 0.06073100 0.77449600 0.72748900 1 C C30 1 0.56073100 0.72550400 0.72748900 1 C C31 1 0.93926900 0.22550400 0.27251100 1 N N32 1 0.25691400 0.40356400 0.48395900 1 N N33 1 0.24308600 0.90356400 0.51604100 1 N N34 1 0.74308600 0.59643600 0.51604100 1 N N35 1 0.75691400 0.09643600 0.48395900 1 N N36 1 0.30988200 0.79664000 0.01839900 1 N N37 1 0.19011800 0.29664000 0.98160100 1 N N38 1 0.69011800 0.20336000 0.98160100 1 N N39 1 0.80988200 0.70336000 0.01839900 1 N N40 1 0.49085600 0.68281100 0.80642200 1 N N41 1 0.00914400 0.18281100 0.19357800 1 N N42 1 0.50914400 0.31718900 0.19357800 1 N N43 1 0.99085600 0.81718900 0.80642200 1 O O44 1 0.55760800 0.27857200 0.67151700 1 O O45 1 0.94239200 0.77857200 0.32848300 1 O O46 1 0.44239200 0.72142800 0.32848300 1 O O47 1 0.05760800 0.22142800 0.67151700 1 " 568244,mp-568244,False,0.0,-1.1421664488541667,2004,"# generated using pymatgen data_TlSn2Br5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.54454082 _cell_length_b 9.54454082 _cell_length_c 9.54454082 _cell_angle_alpha 127.41212058 _cell_angle_beta 127.41212058 _cell_angle_gamma 77.57932398 _symmetry_Int_Tables_number 1 _chemical_formula_structural TlSn2Br5 _chemical_formula_sum 'Tl2 Sn4 Br10' _cell_volume 531.95518468 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tl Tl0 1 0.25000000 0.25000000 0.00000000 1 Tl Tl1 1 0.75000000 0.75000000 0.00000000 1 Sn Sn2 1 0.82439600 0.67560400 0.50000000 1 Sn Sn3 1 0.32439600 0.82439500 0.14879100 1 Sn Sn4 1 0.67560400 0.17560400 0.85120900 1 Sn Sn5 1 0.17560400 0.32439600 0.50000000 1 Br Br6 1 0.20378400 0.02693300 0.50000000 1 Br Br7 1 0.70378400 0.20378400 0.17685100 1 Br Br8 1 0.50000000 0.50000000 0.00000000 1 Br Br9 1 0.02693300 0.52693300 0.82314900 1 Br Br10 1 0.79621600 0.97306700 0.50000000 1 Br Br11 1 0.52693300 0.70378400 0.50000000 1 Br Br12 1 0.29621600 0.79621600 0.82314900 1 Br Br13 1 0.97306700 0.47306700 0.17685100 1 Br Br14 1 0.00000000 0.00000000 0.00000000 1 Br Br15 1 0.47306700 0.29621600 0.50000000 1 " 542558,mp-542558,False,0.0,-2.7646332195000003,2004,"# generated using pymatgen data_KUCrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.41684800 _cell_length_b 6.85106100 _cell_length_c 10.54754872 _cell_angle_alpha 76.30877181 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KUCrO6 _chemical_formula_sum 'K4 U4 Cr4 O24' _cell_volume 590.93515121 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.26403600 0.03655800 0.14949700 1 K K1 1 0.76403600 0.96344200 0.35050300 1 K K2 1 0.73596400 0.96344200 0.85050300 1 K K3 1 0.23596400 0.03655800 0.64949700 1 U U4 1 0.97893800 0.51371100 0.17730200 1 U U5 1 0.47893800 0.48628900 0.32269800 1 U U6 1 0.02106200 0.48628900 0.82269800 1 U U7 1 0.52106200 0.51371100 0.67730200 1 Cr Cr8 1 0.64307400 0.38340000 0.05278500 1 Cr Cr9 1 0.14307400 0.61660000 0.44721500 1 Cr Cr10 1 0.35692600 0.61660000 0.94721500 1 Cr Cr11 1 0.85692600 0.38340000 0.55278500 1 O O12 1 0.56253600 0.54567300 0.89539400 1 O O13 1 0.06253600 0.45432700 0.60460600 1 O O14 1 0.43746400 0.45432700 0.10460600 1 O O15 1 0.93746400 0.54567300 0.39539400 1 O O16 1 0.70928400 0.41841300 0.21281900 1 O O17 1 0.20928400 0.58158700 0.28718100 1 O O18 1 0.29071600 0.58158700 0.78718100 1 O O19 1 0.79071600 0.41841300 0.71281900 1 O O20 1 0.01972000 0.24267600 0.23337900 1 O O21 1 0.51972000 0.75732400 0.26662100 1 O O22 1 0.98028000 0.75732400 0.76662100 1 O O23 1 0.48028000 0.24267600 0.73337900 1 O O24 1 0.84346800 0.47027400 0.99205000 1 O O25 1 0.34346800 0.52972600 0.50795000 1 O O26 1 0.15653200 0.52972600 0.00795000 1 O O27 1 0.65653200 0.47027400 0.49205000 1 O O28 1 0.93725500 0.78465900 0.12695200 1 O O29 1 0.43725500 0.21534100 0.37304800 1 O O30 1 0.06274500 0.21534100 0.87304800 1 O O31 1 0.56274500 0.78465900 0.62695200 1 O O32 1 0.63378700 0.14707700 0.05680200 1 O O33 1 0.13378700 0.85292300 0.44319800 1 O O34 1 0.36621300 0.85292300 0.94319800 1 O O35 1 0.86621300 0.14707700 0.55680200 1 " 556375,mp-556375,False,0.007059463499999197,-3.0248473020000004,2004,"# generated using pymatgen data_Ba2LaSbO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18182300 _cell_length_b 6.17272500 _cell_length_c 10.69845867 _cell_angle_alpha 54.86944410 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2LaSbO6 _chemical_formula_sum 'Ba4 La2 Sb2 O12' _cell_volume 333.87555494 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00518800 0.75046300 0.25056200 1 Ba Ba1 1 0.50518800 0.24953700 0.24943800 1 Ba Ba2 1 0.49481200 0.75046300 0.75056200 1 Ba Ba3 1 0.99481200 0.24953700 0.74943800 1 La La4 1 0.00000000 0.50000000 0.00000000 1 La La5 1 0.50000000 0.50000000 0.50000000 1 Sb Sb6 1 0.50000000 0.00000000 0.00000000 1 Sb Sb7 1 0.00000000 0.00000000 0.50000000 1 O O8 1 0.50793100 0.23279600 0.76918300 1 O O9 1 0.78388100 0.75304200 0.50158000 1 O O10 1 0.25520500 0.78825300 0.99513800 1 O O11 1 0.75520500 0.21174700 0.50486200 1 O O12 1 0.21611900 0.24695800 0.49842000 1 O O13 1 0.24479500 0.78825300 0.49513800 1 O O14 1 0.28388100 0.24695800 0.99842000 1 O O15 1 0.74479500 0.21174700 0.00486200 1 O O16 1 0.99206900 0.23279600 0.26918300 1 O O17 1 0.00793100 0.76720400 0.73081700 1 O O18 1 0.71611900 0.75304200 0.00158000 1 O O19 1 0.49206900 0.76720400 0.23081700 1 " 567644,mp-567644,False,0.0,-1.0480080566666672,2004,"# generated using pymatgen data_RbCu2Br3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.28893282 _cell_length_b 8.28893282 _cell_length_c 5.24794300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 103.08301850 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbCu2Br3 _chemical_formula_sum 'Rb2 Cu4 Br6' _cell_volume 351.20809945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.30840100 0.69159900 0.75000000 1 Rb Rb1 1 0.69159900 0.30840100 0.25000000 1 Cu Cu2 1 0.16655700 0.16655700 0.00000000 1 Cu Cu3 1 0.16655700 0.16655700 0.50000000 1 Cu Cu4 1 0.83344300 0.83344300 0.50000000 1 Cu Cu5 1 0.83344300 0.83344300 0.00000000 1 Br Br6 1 0.41353100 0.16105500 0.75000000 1 Br Br7 1 0.88978900 0.11021100 0.75000000 1 Br Br8 1 0.58646900 0.83894500 0.25000000 1 Br Br9 1 0.83894500 0.58646900 0.75000000 1 Br Br10 1 0.11021100 0.88978900 0.25000000 1 Br Br11 1 0.16105500 0.41353100 0.25000000 1 " 542530,mp-542530,False,0.029247849236137213,-2.1812881022916657,2004,"# generated using pymatgen data_Ba5Fe5O14 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.89832425 _cell_length_b 5.89832425 _cell_length_c 24.71525800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.30347333 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba5Fe5O14 _chemical_formula_sum 'Ba10 Fe10 O28' _cell_volume 742.36392004 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.33294400 0.66705600 0.96109800 1 Ba Ba1 1 0.66705600 0.33294400 0.46109800 1 Ba Ba2 1 0.66705600 0.33294400 0.03890200 1 Ba Ba3 1 0.33294400 0.66705600 0.53890200 1 Ba Ba4 1 0.96559900 0.03440100 0.75000000 1 Ba Ba5 1 0.03440100 0.96559900 0.25000000 1 Ba Ba6 1 0.65494700 0.34505300 0.86093100 1 Ba Ba7 1 0.34505300 0.65494700 0.36093100 1 Ba Ba8 1 0.34505300 0.65494700 0.13906900 1 Ba Ba9 1 0.65494700 0.34505300 0.63906900 1 Fe Fe10 1 0.98939700 0.01060300 0.89315600 1 Fe Fe11 1 0.01060300 0.98939700 0.39315600 1 Fe Fe12 1 0.01060300 0.98939700 0.10684400 1 Fe Fe13 1 0.98939700 0.01060300 0.60684400 1 Fe Fe14 1 0.00000000 0.00000000 0.00000000 1 Fe Fe15 1 0.00000000 0.00000000 0.50000000 1 Fe Fe16 1 0.31846100 0.68153900 0.82163700 1 Fe Fe17 1 0.68153900 0.31846100 0.32163700 1 Fe Fe18 1 0.68153900 0.31846100 0.17836300 1 Fe Fe19 1 0.31846100 0.68153900 0.67836300 1 O O20 1 0.37689200 0.62310800 0.75000000 1 O O21 1 0.62310800 0.37689200 0.25000000 1 O O22 1 0.70621600 0.29378400 0.75000000 1 O O23 1 0.29378400 0.70621600 0.25000000 1 O O24 1 0.84841400 0.15158600 0.95593400 1 O O25 1 0.15158600 0.84841400 0.45593400 1 O O26 1 0.15158600 0.84841400 0.04406600 1 O O27 1 0.84841400 0.15158600 0.54406600 1 O O28 1 0.84854600 0.70769800 0.95095400 1 O O29 1 0.15145400 0.29230200 0.45095400 1 O O30 1 0.70769800 0.84854600 0.04904600 1 O O31 1 0.29230200 0.15145400 0.54904600 1 O O32 1 0.15145400 0.29230200 0.04904600 1 O O33 1 0.84854600 0.70769800 0.54904600 1 O O34 1 0.29230200 0.15145400 0.95095400 1 O O35 1 0.70769800 0.84854600 0.45095400 1 O O36 1 0.65082700 0.85747600 0.85488200 1 O O37 1 0.34917300 0.14252400 0.35488200 1 O O38 1 0.85747600 0.65082700 0.14511800 1 O O39 1 0.14252400 0.34917300 0.64511800 1 O O40 1 0.34917300 0.14252400 0.14511800 1 O O41 1 0.65082700 0.85747600 0.64511800 1 O O42 1 0.14252400 0.34917300 0.85488200 1 O O43 1 0.85747600 0.65082700 0.35488200 1 O O44 1 0.13945700 0.86054300 0.84056300 1 O O45 1 0.86054300 0.13945700 0.34056300 1 O O46 1 0.86054300 0.13945700 0.15943700 1 O O47 1 0.13945700 0.86054300 0.65943700 1 " 672272,mp-672272,False,0.0,-0.8121511650000002,2004,"# generated using pymatgen data_Sm2Pd2Pb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.96147100 _cell_length_b 7.96147100 _cell_length_c 3.78154200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sm2Pd2Pb _chemical_formula_sum 'Sm4 Pd4 Pb2' _cell_volume 239.69311713 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.32476000 0.82476000 0.50000000 1 Sm Sm1 1 0.67524000 0.17524000 0.50000000 1 Sm Sm2 1 0.82476000 0.67524000 0.50000000 1 Sm Sm3 1 0.17524000 0.32476000 0.50000000 1 Pd Pd4 1 0.12435500 0.62435500 0.00000000 1 Pd Pd5 1 0.37564500 0.12435500 0.00000000 1 Pd Pd6 1 0.87564500 0.37564500 0.00000000 1 Pd Pd7 1 0.62435500 0.87564500 0.00000000 1 Pb Pb8 1 0.00000000 0.00000000 0.00000000 1 Pb Pb9 1 0.50000000 0.50000000 0.00000000 1 " 556223,mp-556223,False,0.4227549467031251,-1.2862215872656249,2004,"# generated using pymatgen data_CSNF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.04922800 _cell_length_b 8.59703200 _cell_length_c 9.73268100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CSNF5 _chemical_formula_sum 'C4 S4 N4 F20' _cell_volume 506.15203360 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.25000000 0.02635900 0.35812000 1 C C1 1 0.75000000 0.52635900 0.14188000 1 C C2 1 0.25000000 0.47364100 0.85812000 1 C C3 1 0.75000000 0.97364100 0.64188000 1 S S4 1 0.25000000 0.92790000 0.19915400 1 S S5 1 0.25000000 0.57210000 0.69915400 1 S S6 1 0.75000000 0.07210000 0.80084600 1 S S7 1 0.75000000 0.42790000 0.30084600 1 N N8 1 0.25000000 0.40790400 0.96269000 1 N N9 1 0.75000000 0.90790400 0.53731000 1 N N10 1 0.25000000 0.09209600 0.46269000 1 N N11 1 0.75000000 0.59209600 0.03731000 1 F F12 1 0.25000000 0.09156100 0.11982400 1 F F13 1 0.25000000 0.83857700 0.05551200 1 F F14 1 0.25000000 0.76355200 0.27817800 1 F F15 1 0.01548000 0.42756300 0.30085200 1 F F16 1 0.25000000 0.66142300 0.55551200 1 F F17 1 0.75000000 0.59156100 0.38017600 1 F F18 1 0.25000000 0.40843900 0.61982400 1 F F19 1 0.98452000 0.92756300 0.19914800 1 F F20 1 0.01548000 0.07243700 0.80085200 1 F F21 1 0.98452000 0.57243700 0.69914800 1 F F22 1 0.51548000 0.57243700 0.69914800 1 F F23 1 0.48452000 0.07243700 0.80085200 1 F F24 1 0.75000000 0.33857700 0.44448800 1 F F25 1 0.48452000 0.42756300 0.30085200 1 F F26 1 0.75000000 0.16142300 0.94448800 1 F F27 1 0.75000000 0.23644800 0.72182200 1 F F28 1 0.51548000 0.92756300 0.19914800 1 F F29 1 0.75000000 0.26355200 0.22182200 1 F F30 1 0.25000000 0.73644800 0.77817800 1 F F31 1 0.75000000 0.90843900 0.88017600 1 " 6389,mp-6389,False,0.0,-2.794108654155172,2004,"# generated using pymatgen data_NaLa2RuO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.01683200 _cell_length_b 5.63976900 _cell_length_c 9.81770555 _cell_angle_alpha 55.57477901 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLa2RuO6 _chemical_formula_sum 'Na2 La4 Ru2 O12' _cell_volume 274.80329537 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.00000000 0.00000000 0.00000000 1 Na Na1 1 0.50000000 0.00000000 0.50000000 1 La La2 1 0.43239200 0.77148300 0.24659200 1 La La3 1 0.93239200 0.22851700 0.25340800 1 La La4 1 0.56760800 0.22851700 0.75340800 1 La La5 1 0.06760800 0.77148300 0.74659200 1 Ru Ru6 1 0.50000000 0.50000000 0.00000000 1 Ru Ru7 1 0.00000000 0.50000000 0.50000000 1 O O8 1 0.72165500 0.73331300 0.43259300 1 O O9 1 0.22165500 0.26668700 0.06740700 1 O O10 1 0.27834500 0.26668700 0.56740700 1 O O11 1 0.77834500 0.73331300 0.93259300 1 O O12 1 0.04898900 0.61441300 0.27038300 1 O O13 1 0.54898900 0.38558700 0.22961700 1 O O14 1 0.95101100 0.38558700 0.72961700 1 O O15 1 0.45101100 0.61441300 0.77038300 1 O O16 1 0.32659200 0.83976900 0.94914000 1 O O17 1 0.82659200 0.16023100 0.55086000 1 O O18 1 0.67340800 0.16023100 0.05086000 1 O O19 1 0.17340800 0.83976900 0.44914000 1 " 1588,mp-1588,False,0.36566505597222587,-0.6956377040277767,2004,"# generated using pymatgen data_C11F7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.13417845 _cell_length_b 6.13417845 _cell_length_c 13.79451585 _cell_angle_alpha 85.79723518 _cell_angle_beta 85.79723518 _cell_angle_gamma 82.00049108 _symmetry_Int_Tables_number 1 _chemical_formula_structural C11F7 _chemical_formula_sum 'C22 F14' _cell_volume 511.58201144 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy C C0 1 0.09809200 0.79950200 0.96654600 1 C C1 1 0.20049800 0.90190800 0.03345400 1 C C2 1 0.90190800 0.20049800 0.03345400 1 C C3 1 0.79950200 0.09809200 0.96654600 1 C C4 1 0.89416100 0.89416100 0.93087700 1 C C5 1 0.10583900 0.10583900 0.06912300 1 C C6 1 0.79009200 0.79009200 0.86316100 1 C C7 1 0.20990800 0.20990800 0.13683900 1 C C8 1 0.69955300 0.69955300 0.80459100 1 C C9 1 0.30044700 0.30044700 0.19540900 1 C C10 1 0.59396200 0.59396200 0.73773600 1 C C11 1 0.40603800 0.40603800 0.26226400 1 C C12 1 0.68771300 0.38913100 0.70290600 1 C C13 1 0.61086900 0.31228700 0.29709400 1 C C14 1 0.31228700 0.61086900 0.29709400 1 C C15 1 0.38913100 0.68771300 0.70290600 1 C C16 1 0.58322000 0.28223500 0.63783000 1 C C17 1 0.71776500 0.41678000 0.36217000 1 C C18 1 0.41678000 0.71776500 0.36217000 1 C C19 1 0.28223500 0.58322000 0.63783000 1 C C20 1 0.37910400 0.37910400 0.60558700 1 C C21 1 0.62089600 0.62089600 0.39441300 1 F F22 1 0.19573600 0.60448700 0.93471600 1 F F23 1 0.39551300 0.80426400 0.06528400 1 F F24 1 0.80426400 0.39551300 0.06528400 1 F F25 1 0.60448700 0.19573600 0.93471600 1 F F26 1 0.88440200 0.29279700 0.73318200 1 F F27 1 0.70720300 0.11559800 0.26681800 1 F F28 1 0.11559800 0.70720300 0.26681800 1 F F29 1 0.29279700 0.88440200 0.73318200 1 F F30 1 0.67688200 0.08704000 0.60539400 1 F F31 1 0.91296000 0.32311800 0.39460600 1 F F32 1 0.32311800 0.91296000 0.39460600 1 F F33 1 0.08704000 0.67688200 0.60539400 1 F F34 1 0.27669100 0.27669100 0.54290500 1 F F35 1 0.72330900 0.72330900 0.45709500 1 " 6296,mp-6296,False,0.03052998576923205,-1.0163456274411058,2004,"# generated using pymatgen data_K6Cd4Sn3Se13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.34080381 _cell_length_b 10.34080381 _cell_length_c 10.34080372 _cell_angle_alpha 94.97985468 _cell_angle_beta 94.97985468 _cell_angle_gamma 94.97985465 _symmetry_Int_Tables_number 1 _chemical_formula_structural K6Cd4Sn3Se13 _chemical_formula_sum 'K6 Cd4 Sn3 Se13' _cell_volume 1092.46362809 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.79460600 0.36707800 0.36707800 1 K K1 1 0.36707800 0.79460600 0.36707800 1 K K2 1 0.36707800 0.36707800 0.79460600 1 K K3 1 0.99849300 0.99849300 0.57858100 1 K K4 1 0.57858100 0.99849300 0.99849300 1 K K5 1 0.99849300 0.57858100 0.99849300 1 Cd Cd6 1 0.52859100 0.52859100 0.52859100 1 Cd Cd7 1 0.63595800 0.63595800 0.93249900 1 Cd Cd8 1 0.63595800 0.93249900 0.63595800 1 Cd Cd9 1 0.93249900 0.63595800 0.63595800 1 Sn Sn10 1 0.29437100 0.75416500 0.75416500 1 Sn Sn11 1 0.75416500 0.75416500 0.29437100 1 Sn Sn12 1 0.75416500 0.29437100 0.75416500 1 Se Se13 1 0.97253800 0.68309500 0.39055700 1 Se Se14 1 0.69007400 0.69007400 0.69007400 1 Se Se15 1 0.27910100 0.56823700 0.56823700 1 Se Se16 1 0.56823700 0.56823700 0.27910100 1 Se Se17 1 0.56823700 0.27910100 0.56823700 1 Se Se18 1 0.81089300 0.81089300 0.06970900 1 Se Se19 1 0.81089300 0.06970900 0.81089300 1 Se Se20 1 0.06970900 0.81089300 0.81089300 1 Se Se21 1 0.39055700 0.68309500 0.97253800 1 Se Se22 1 0.68309500 0.97253800 0.39055700 1 Se Se23 1 0.97253800 0.39055700 0.68309500 1 Se Se24 1 0.68309500 0.39055700 0.97253800 1 Se Se25 1 0.39055700 0.97253800 0.68309500 1 " 568728,mp-568728,False,0.0016648402499956916,-0.7529672770000004,2004,"# generated using pymatgen data_Er2CoSi2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.53542161 _cell_length_b 5.53542161 _cell_length_c 9.90368013 _cell_angle_alpha 63.37385559 _cell_angle_beta 63.37385559 _cell_angle_gamma 43.62683352 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er2CoSi2 _chemical_formula_sum 'Er4 Co2 Si4' _cell_volume 183.36245998 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.99840500 0.99840500 0.32908800 1 Er Er1 1 0.18690200 0.18690200 0.89140800 1 Er Er2 1 0.00159500 0.00159500 0.67091200 1 Er Er3 1 0.81309800 0.81309800 0.10859200 1 Co Co4 1 0.27373000 0.27373000 0.37263200 1 Co Co5 1 0.72627000 0.72627000 0.62736800 1 Si Si6 1 0.50773700 0.50773700 0.12443900 1 Si Si7 1 0.49226300 0.49226300 0.87556100 1 Si Si8 1 0.35061000 0.35061000 0.56553600 1 Si Si9 1 0.64939000 0.64939000 0.43446400 1 " 1197286,mp-1197286,False,0.02399026105263058,-2.2666056321052643,2004,"# generated using pymatgen data_Ce9(SbO)5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.19727700 _cell_length_b 10.19727700 _cell_length_c 9.18017700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce9(SbO)5 _chemical_formula_sum 'Ce18 Sb10 O10' _cell_volume 954.59573166 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.50000000 0.00000000 0.67027200 1 Ce Ce1 1 0.00000000 0.50000000 0.32972800 1 Ce Ce2 1 0.10377700 0.20322000 0.65632300 1 Ce Ce3 1 0.89622300 0.79678000 0.65632300 1 Ce Ce4 1 0.29678000 0.60377700 0.65632300 1 Ce Ce5 1 0.70322000 0.39622300 0.65632300 1 Ce Ce6 1 0.39622300 0.29678000 0.34367700 1 Ce Ce7 1 0.60377700 0.70322000 0.34367700 1 Ce Ce8 1 0.20322000 0.89622300 0.34367700 1 Ce Ce9 1 0.79678000 0.10377700 0.34367700 1 Ce Ce10 1 0.72650800 0.91960200 0.00089100 1 Ce Ce11 1 0.27349200 0.08039800 0.00089100 1 Ce Ce12 1 0.58039800 0.22650800 0.00089100 1 Ce Ce13 1 0.41960200 0.77349200 0.00089100 1 Ce Ce14 1 0.77349200 0.58039800 0.99910900 1 Ce Ce15 1 0.22650800 0.41960200 0.99910900 1 Ce Ce16 1 0.91960200 0.27349200 0.99910900 1 Ce Ce17 1 0.08039800 0.72650800 0.99910900 1 Sb Sb18 1 0.50000000 0.00000000 0.30803100 1 Sb Sb19 1 0.00000000 0.50000000 0.69196900 1 Sb Sb20 1 0.40274400 0.30305700 0.70157000 1 Sb Sb21 1 0.59725600 0.69694300 0.70157000 1 Sb Sb22 1 0.19694300 0.90274400 0.70157000 1 Sb Sb23 1 0.80305700 0.09725600 0.70157000 1 Sb Sb24 1 0.09725600 0.19694300 0.29843000 1 Sb Sb25 1 0.90274400 0.80305700 0.29843000 1 Sb Sb26 1 0.30305700 0.59725600 0.29843000 1 Sb Sb27 1 0.69694300 0.40274400 0.29843000 1 O O28 1 0.50000000 0.00000000 0.92380500 1 O O29 1 0.00000000 0.50000000 0.07619500 1 O O30 1 0.77716800 0.12228400 0.09395600 1 O O31 1 0.22283200 0.87771600 0.09395600 1 O O32 1 0.37771600 0.27716800 0.09395600 1 O O33 1 0.62228400 0.72283200 0.09395600 1 O O34 1 0.72283200 0.37771600 0.90604400 1 O O35 1 0.27716800 0.62228400 0.90604400 1 O O36 1 0.12228400 0.22283200 0.90604400 1 O O37 1 0.87771600 0.77716800 0.90604400 1 " 556094,mp-556094,False,0.0,-0.9475018019583334,2004,"# generated using pymatgen data_AgBiSCl2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37172987 _cell_length_b 7.37172987 _cell_length_c 8.70450200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.94587349 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgBiSCl2 _chemical_formula_sum 'Ag2 Bi2 S2 Cl4' _cell_volume 251.04313218 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.00000000 0.00000000 0.50000000 1 Ag Ag1 1 0.00000000 0.00000000 0.00000000 1 Bi Bi2 1 0.70894700 0.29105300 0.75000000 1 Bi Bi3 1 0.29105300 0.70894700 0.25000000 1 S S4 1 0.08271100 0.91728900 0.75000000 1 S S5 1 0.91728900 0.08271100 0.25000000 1 Cl Cl6 1 0.34067300 0.65932700 0.56240200 1 Cl Cl7 1 0.65932700 0.34067300 0.43759800 1 Cl Cl8 1 0.65932700 0.34067300 0.06240200 1 Cl Cl9 1 0.34067300 0.65932700 0.93759800 1 " 568761,mp-568761,False,0.0,-0.2568993677083329,2004,"# generated using pymatgen data_AgTe _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.74265900 _cell_length_b 8.93363000 _cell_length_c 20.35874300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgTe _chemical_formula_sum 'Ag16 Te16' _cell_volume 862.58285427 _cell_formula_units_Z 16 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.36311200 0.01516800 0.93149100 1 Ag Ag1 1 0.74861100 0.25000000 0.15577500 1 Ag Ag2 1 0.63688800 0.51516800 0.06850900 1 Ag Ag3 1 0.24861100 0.75000000 0.34422500 1 Ag Ag4 1 0.32010400 0.75000000 0.55217300 1 Ag Ag5 1 0.13688800 0.01516800 0.43149100 1 Ag Ag6 1 0.82010400 0.25000000 0.94782700 1 Ag Ag7 1 0.36311200 0.48483200 0.93149100 1 Ag Ag8 1 0.86311200 0.51516800 0.56850900 1 Ag Ag9 1 0.17989600 0.75000000 0.05217300 1 Ag Ag10 1 0.63688800 0.98483200 0.06850900 1 Ag Ag11 1 0.13688800 0.48483200 0.43149100 1 Ag Ag12 1 0.25138900 0.75000000 0.84422500 1 Ag Ag13 1 0.67989600 0.25000000 0.44782700 1 Ag Ag14 1 0.75138900 0.25000000 0.65577500 1 Ag Ag15 1 0.86311200 0.98483200 0.56850900 1 Te Te16 1 0.59568700 0.02286400 0.34256400 1 Te Te17 1 0.09568700 0.97713600 0.15743600 1 Te Te18 1 0.65255400 0.75000000 0.74100000 1 Te Te19 1 0.84744600 0.75000000 0.24100000 1 Te Te20 1 0.09568700 0.52286400 0.15743600 1 Te Te21 1 0.82934200 0.75000000 0.46940100 1 Te Te22 1 0.15255400 0.25000000 0.75900000 1 Te Te23 1 0.59568700 0.47713600 0.34256400 1 Te Te24 1 0.40431300 0.52286400 0.65743600 1 Te Te25 1 0.17065800 0.25000000 0.53059900 1 Te Te26 1 0.40431300 0.97713600 0.65743600 1 Te Te27 1 0.67065800 0.75000000 0.96940100 1 Te Te28 1 0.90431300 0.02286400 0.84256400 1 Te Te29 1 0.34744600 0.25000000 0.25900000 1 Te Te30 1 0.32934200 0.25000000 0.03059900 1 Te Te31 1 0.90431300 0.47713600 0.84256400 1 " 565929,mp-565929,False,0.0,-3.269394503739131,2004,"# generated using pymatgen data_K2EuTa5O15 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.70928400 _cell_length_b 12.70928400 _cell_length_c 3.95401400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2EuTa5O15 _chemical_formula_sum 'K4 Eu2 Ta10 O30' _cell_volume 638.67566914 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.16977800 0.33022200 0.00000000 1 K K1 1 0.66977800 0.16977800 0.00000000 1 K K2 1 0.33022200 0.83022200 0.00000000 1 K K3 1 0.83022200 0.66977800 0.00000000 1 Eu Eu4 1 0.00000000 0.00000000 0.00000000 1 Eu Eu5 1 0.50000000 0.50000000 0.00000000 1 Ta Ta6 1 0.07618300 0.78687000 0.50000000 1 Ta Ta7 1 0.21313000 0.07618300 0.50000000 1 Ta Ta8 1 0.00000000 0.50000000 0.50000000 1 Ta Ta9 1 0.28687000 0.57618300 0.50000000 1 Ta Ta10 1 0.71313000 0.42381700 0.50000000 1 Ta Ta11 1 0.78687000 0.92381700 0.50000000 1 Ta Ta12 1 0.57618300 0.71313000 0.50000000 1 Ta Ta13 1 0.42381700 0.28687000 0.50000000 1 Ta Ta14 1 0.92381700 0.21313000 0.50000000 1 Ta Ta15 1 0.50000000 0.00000000 0.50000000 1 O O16 1 0.00135900 0.34285300 0.50000000 1 O O17 1 0.69383800 0.42364300 0.00000000 1 O O18 1 0.28471400 0.21528600 0.50000000 1 O O19 1 0.86654200 0.06201900 0.50000000 1 O O20 1 0.21528600 0.71528600 0.50000000 1 O O21 1 0.19383800 0.07635700 0.00000000 1 O O22 1 0.42364300 0.30616200 0.00000000 1 O O23 1 0.13345800 0.93798100 0.50000000 1 O O24 1 0.80616200 0.92364300 0.00000000 1 O O25 1 0.63345800 0.56201900 0.50000000 1 O O26 1 0.71528600 0.78471400 0.50000000 1 O O27 1 0.36654200 0.43798100 0.50000000 1 O O28 1 0.15714700 0.49864100 0.50000000 1 O O29 1 0.34285300 0.99864100 0.50000000 1 O O30 1 0.07635700 0.80616200 0.00000000 1 O O31 1 0.78471400 0.28471400 0.50000000 1 O O32 1 0.84285300 0.50135900 0.50000000 1 O O33 1 0.92364300 0.19383800 0.00000000 1 O O34 1 0.65714700 0.00135900 0.50000000 1 O O35 1 0.93798100 0.86654200 0.50000000 1 O O36 1 0.06201900 0.13345800 0.50000000 1 O O37 1 0.99864100 0.65714700 0.50000000 1 O O38 1 0.49864100 0.84285300 0.50000000 1 O O39 1 0.57635700 0.69383800 0.00000000 1 O O40 1 0.56201900 0.36654200 0.50000000 1 O O41 1 0.43798100 0.63345800 0.50000000 1 O O42 1 0.50000000 0.00000000 0.00000000 1 O O43 1 0.30616200 0.57635700 0.00000000 1 O O44 1 0.50135900 0.15714700 0.50000000 1 O O45 1 0.00000000 0.50000000 0.00000000 1 " 556481,mp-556481,False,0.0,-2.4996626871961802,2004,"# generated using pymatgen data_SrU(SeO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.81231516 _cell_length_b 6.88887064 _cell_length_c 11.47307485 _cell_angle_alpha 104.76538343 _cell_angle_beta 94.04440518 _cell_angle_gamma 109.42836441 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrU(SeO4)2 _chemical_formula_sum 'Sr2 U2 Se4 O16' _cell_volume 412.80089785 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.33192600 0.75126500 0.56254800 1 Sr Sr1 1 0.66807400 0.24873500 0.43745200 1 U U2 1 0.16893200 0.26265600 0.16320400 1 U U3 1 0.83106800 0.73734400 0.83679600 1 Se Se4 1 0.69866700 0.19109000 0.87767100 1 Se Se5 1 0.72751700 0.69176600 0.34168900 1 Se Se6 1 0.30133300 0.80891000 0.12232900 1 Se Se7 1 0.27248300 0.30823400 0.65831100 1 O O8 1 0.09315900 0.86511200 0.02969200 1 O O9 1 0.11941300 0.58341200 0.15765900 1 O O10 1 0.56277100 0.66531200 0.91095200 1 O O11 1 0.43722900 0.33468800 0.08904800 1 O O12 1 0.91983600 0.62205200 0.42684500 1 O O13 1 0.68145300 0.97996500 0.75273600 1 O O14 1 0.09568500 0.81004900 0.75704700 1 O O15 1 0.67444400 0.89404700 0.44253200 1 O O16 1 0.90431500 0.18995100 0.24295300 1 O O17 1 0.90684100 0.13488800 0.97030800 1 O O18 1 0.08016400 0.37794800 0.57315500 1 O O19 1 0.31854700 0.02003500 0.24726400 1 O O20 1 0.32555600 0.10595300 0.55746800 1 O O21 1 0.55965400 0.52132400 0.65858800 1 O O22 1 0.44034600 0.47867600 0.34141200 1 O O23 1 0.88058700 0.41658800 0.84234100 1 " 1198525,mp-1198525,False,0.0591042200781251,-1.277739170126953,2004,"# generated using pymatgen data_Nd(SeO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.70064252 _cell_length_b 9.70064252 _cell_length_c 6.32066700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000351 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd(SeO4)3 _chemical_formula_sum 'Nd2 Se6 O24' _cell_volume 515.10353172 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.66666700 0.33333300 0.75000000 1 Nd Nd1 1 0.33333300 0.66666700 0.25000000 1 Se Se2 1 0.60954700 0.70173000 0.75000000 1 Se Se3 1 0.09218400 0.39045300 0.75000000 1 Se Se4 1 0.29827000 0.90781600 0.75000000 1 Se Se5 1 0.39045300 0.29827000 0.25000000 1 Se Se6 1 0.90781600 0.60954700 0.25000000 1 Se Se7 1 0.70173000 0.09218400 0.25000000 1 O O8 1 0.54744600 0.50735400 0.75000000 1 O O9 1 0.95990800 0.45255400 0.75000000 1 O O10 1 0.49264600 0.04009200 0.75000000 1 O O11 1 0.45255400 0.49264600 0.25000000 1 O O12 1 0.04009200 0.54744600 0.25000000 1 O O13 1 0.50735400 0.95990800 0.25000000 1 O O14 1 0.46172100 0.25095800 0.03662500 1 O O15 1 0.78923600 0.53827900 0.03662500 1 O O16 1 0.74904200 0.21076400 0.03662500 1 O O17 1 0.53827900 0.74904200 0.53662500 1 O O18 1 0.21076400 0.46172100 0.53662500 1 O O19 1 0.25095800 0.78923600 0.53662500 1 O O20 1 0.53827900 0.74904200 0.96337500 1 O O21 1 0.21076400 0.46172100 0.96337500 1 O O22 1 0.25095800 0.78923600 0.96337500 1 O O23 1 0.46172100 0.25095800 0.46337500 1 O O24 1 0.78923600 0.53827900 0.46337500 1 O O25 1 0.74904200 0.21076400 0.46337500 1 O O26 1 0.80676100 0.81783600 0.75000000 1 O O27 1 0.01107500 0.19323900 0.75000000 1 O O28 1 0.18216400 0.98892500 0.75000000 1 O O29 1 0.19323900 0.18216400 0.25000000 1 O O30 1 0.98892500 0.80676100 0.25000000 1 O O31 1 0.81783600 0.01107500 0.25000000 1 " 567840,mp-567840,False,0.14555186599999992,-0.314040503333333,2004,"# generated using pymatgen data_Tm(CuGe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.82497278 _cell_length_b 5.82497278 _cell_length_c 5.82497278 _cell_angle_alpha 138.54014970 _cell_angle_beta 138.54014970 _cell_angle_gamma 60.07673331 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tm(CuGe)2 _chemical_formula_sum 'Tm1 Cu2 Ge2' _cell_volume 85.74739531 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.00000000 0.00000000 0.00000000 1 Cu Cu1 1 0.38446400 0.38446400 0.00000000 1 Cu Cu2 1 0.61553600 0.61553600 0.00000000 1 Ge Ge3 1 0.75000000 0.25000000 0.50000000 1 Ge Ge4 1 0.25000000 0.75000000 0.50000000 1 " 6290,mp-6290,False,0.0,-2.5836949300653074,2004,"# generated using pymatgen data_NaInP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.35658900 _cell_length_b 7.58999100 _cell_length_c 9.95063780 _cell_angle_alpha 68.02410303 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaInP2O7 _chemical_formula_sum 'Na4 In4 P8 O28' _cell_volume 585.27618459 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.52609600 0.28403500 0.71546200 1 Na Na1 1 0.97390400 0.28403500 0.21546200 1 Na Na2 1 0.02609600 0.71596500 0.78453800 1 Na Na3 1 0.47390400 0.71596500 0.28453800 1 In In4 1 0.49576100 0.74594600 0.75124800 1 In In5 1 0.99576100 0.25405400 0.74875200 1 In In6 1 0.50423900 0.25405400 0.24875200 1 In In7 1 0.00423900 0.74594600 0.25124800 1 P P8 1 0.28493600 0.32730800 0.94961100 1 P P9 1 0.75331200 0.07370500 0.04050600 1 P P10 1 0.25331200 0.92629500 0.45949400 1 P P11 1 0.24668800 0.92629500 0.95949400 1 P P12 1 0.74668800 0.07370500 0.54050600 1 P P13 1 0.71506400 0.67269200 0.05038900 1 P P14 1 0.78493600 0.67269200 0.55038900 1 P P15 1 0.21506400 0.32730800 0.44961100 1 O O16 1 0.11194500 0.37444100 0.89335700 1 O O17 1 0.59084700 0.02994900 0.62978000 1 O O18 1 0.09084700 0.97005100 0.87022000 1 O O19 1 0.40915300 0.97005100 0.37022000 1 O O20 1 0.90915300 0.02994900 0.12978000 1 O O21 1 0.83448600 0.87156800 0.56761600 1 O O22 1 0.33448600 0.12843200 0.93238400 1 O O23 1 0.16551400 0.12843200 0.43238400 1 O O24 1 0.63239600 0.18126700 0.09310300 1 O O25 1 0.13239600 0.81873300 0.40689700 1 O O26 1 0.36760400 0.81873300 0.90689700 1 O O27 1 0.86760400 0.18126700 0.59310300 1 O O28 1 0.77939800 0.17334100 0.87702500 1 O O29 1 0.27939800 0.82665900 0.62297500 1 O O30 1 0.22060200 0.82665900 0.12297500 1 O O31 1 0.72060200 0.17334100 0.37702500 1 O O32 1 0.79218400 0.69699000 0.39086800 1 O O33 1 0.29218400 0.30301000 0.10913200 1 O O34 1 0.20781600 0.30301000 0.60913200 1 O O35 1 0.41012200 0.45871400 0.85082100 1 O O36 1 0.88805500 0.62555900 0.10664300 1 O O37 1 0.38805500 0.37444100 0.39335700 1 O O38 1 0.70781600 0.69699000 0.89086800 1 O O39 1 0.61194500 0.62555900 0.60664300 1 O O40 1 0.08987800 0.45871400 0.35082100 1 O O41 1 0.58987800 0.54128600 0.14917900 1 O O42 1 0.91012200 0.54128600 0.64917900 1 O O43 1 0.66551400 0.87156800 0.06761600 1 " 568816,mp-568816,False,0.1835271502343767,-0.12208235037499993,2004,"# generated using pymatgen data_K2FeCu(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.96339100 _cell_length_b 7.02669986 _cell_length_c 7.30500936 _cell_angle_alpha 118.28859293 _cell_angle_beta 117.09127946 _cell_angle_gamma 90.83033557 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2FeCu(CN)6 _chemical_formula_sum 'K2 Fe1 Cu1 C6 N6' _cell_volume 267.84570281 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.22875600 0.72228200 0.46886100 1 K K1 1 0.77124400 0.27771800 0.53113900 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Cu Cu3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.71784100 0.72648300 0.07153300 1 C C5 1 0.28215900 0.27351700 0.92846700 1 C C6 1 0.37319400 0.37860600 0.66254600 1 C C7 1 0.68889100 0.31323800 0.99432600 1 C C8 1 0.62680600 0.62139400 0.33745400 1 C C9 1 0.31110900 0.68676200 0.00567400 1 N N10 1 0.70313000 0.69216400 0.54657900 1 N N11 1 0.14438000 0.12892200 0.88006700 1 N N12 1 0.19196900 0.80402000 0.00745900 1 N N13 1 0.80803100 0.19598000 0.99254100 1 N N14 1 0.85562000 0.87107800 0.11993300 1 N N15 1 0.29687000 0.30783600 0.45342100 1 " 568634,mp-568634,False,0.00359035717948597,-0.42510341153846115,2004,"# generated using pymatgen data_Yb3(Ga2Ge3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.14685615 _cell_length_b 12.14685615 _cell_length_c 10.85303797 _cell_angle_alpha 88.86455981 _cell_angle_beta 88.86455981 _cell_angle_gamma 20.24511145 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3(Ga2Ge3)2 _chemical_formula_sum 'Yb6 Ga8 Ge12' _cell_volume 554.00494975 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.64440000 0.64440000 0.89358600 1 Yb Yb1 1 0.17621200 0.17621200 0.45320200 1 Yb Yb2 1 0.52348300 0.52348300 0.16614800 1 Yb Yb3 1 0.82378800 0.82378800 0.54679800 1 Yb Yb4 1 0.35560000 0.35560000 0.10641400 1 Yb Yb5 1 0.47651700 0.47651700 0.83385200 1 Ga Ga6 1 0.42158600 0.42158600 0.58776200 1 Ga Ga7 1 0.57841400 0.57841400 0.41223800 1 Ga Ga8 1 0.75939200 0.75939200 0.25810300 1 Ga Ga9 1 0.93470900 0.93470900 0.26891900 1 Ga Ga10 1 0.24060800 0.24060800 0.74189700 1 Ga Ga11 1 0.13605100 0.13605100 0.11652500 1 Ga Ga12 1 0.86394900 0.86394900 0.88347500 1 Ga Ga13 1 0.06529100 0.06529100 0.73108100 1 Ge Ge14 1 0.70909300 0.70909300 0.64015000 1 Ge Ge15 1 0.02374100 0.02374100 0.39492800 1 Ge Ge16 1 0.65216000 0.65216000 0.23696200 1 Ge Ge17 1 0.22519400 0.22519400 0.97283900 1 Ge Ge18 1 0.94810000 0.94810000 0.03498700 1 Ge Ge19 1 0.60474300 0.60474300 0.63492800 1 Ge Ge20 1 0.97625900 0.97625900 0.60507200 1 Ge Ge21 1 0.05190000 0.05190000 0.96501300 1 Ge Ge22 1 0.77480600 0.77480600 0.02716100 1 Ge Ge23 1 0.39525700 0.39525700 0.36507200 1 Ge Ge24 1 0.34784000 0.34784000 0.76303800 1 Ge Ge25 1 0.29090700 0.29090700 0.35985000 1 " 1198558,mp-1198558,False,0.5671717884999996,-1.1960562135000004,2004,"# generated using pymatgen data_CdCO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.98767200 _cell_length_b 7.47577200 _cell_length_c 14.43415550 _cell_angle_alpha 60.63000805 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdCO3 _chemical_formula_sum 'Cd8 C8 O24' _cell_volume 563.06465678 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.75599000 0.56315500 0.66250200 1 Cd Cd1 1 0.74401000 0.56315500 0.16250200 1 Cd Cd2 1 0.24401000 0.43684500 0.33749800 1 Cd Cd3 1 0.25599000 0.43684500 0.83749800 1 Cd Cd4 1 0.72972800 0.06810400 0.41150200 1 Cd Cd5 1 0.77027200 0.06810400 0.91150200 1 Cd Cd6 1 0.27027200 0.93189600 0.58849800 1 Cd Cd7 1 0.22972800 0.93189600 0.08849800 1 C C8 1 0.92655200 0.25584200 0.58217600 1 C C9 1 0.57344800 0.25584200 0.08217600 1 C C10 1 0.07344800 0.74415800 0.41782400 1 C C11 1 0.42655200 0.74415800 0.91782400 1 C C12 1 0.09396400 0.21286200 0.67687500 1 C C13 1 0.40603600 0.21286200 0.17687500 1 C C14 1 0.90603600 0.78713800 0.32312500 1 C C15 1 0.59396400 0.78713800 0.82312500 1 O O16 1 0.04282500 0.29768600 0.73167300 1 O O17 1 0.45717500 0.29768600 0.23167300 1 O O18 1 0.95717500 0.70231400 0.26832700 1 O O19 1 0.54282500 0.70231400 0.76832700 1 O O20 1 0.77480300 0.38466700 0.56234800 1 O O21 1 0.72519700 0.38466700 0.06234800 1 O O22 1 0.22519700 0.61533300 0.43765200 1 O O23 1 0.27480300 0.61533300 0.93765200 1 O O24 1 0.26055000 0.10172000 0.69022900 1 O O25 1 0.23945000 0.10172000 0.19022900 1 O O26 1 0.73945000 0.89828000 0.30977100 1 O O27 1 0.76055000 0.89828000 0.80977100 1 O O28 1 0.96495000 0.15797200 0.53237500 1 O O29 1 0.53505000 0.15797200 0.03237500 1 O O30 1 0.03505000 0.84202800 0.46762500 1 O O31 1 0.46495000 0.84202800 0.96762500 1 O O32 1 0.54169200 0.80288200 0.53651800 1 O O33 1 0.95830800 0.80288200 0.03651800 1 O O34 1 0.45830800 0.19711800 0.46348200 1 O O35 1 0.04169200 0.19711800 0.96348200 1 O O36 1 0.94219200 0.31356200 0.29467400 1 O O37 1 0.55780800 0.31356200 0.79467400 1 O O38 1 0.05780800 0.68643800 0.70532600 1 O O39 1 0.44219200 0.68643800 0.20532600 1 " 556078,mp-556078,False,0.0,-2.1857952711904765,2004,"# generated using pymatgen data_MgAs2(XeF8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.45620400 _cell_length_b 9.26582100 _cell_length_c 15.57277400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural MgAs2(XeF8)2 _chemical_formula_sum 'Mg2 As4 Xe4 F32' _cell_volume 787.30042645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.50000000 0.00000000 1 Mg Mg1 1 0.00000000 0.00000000 0.50000000 1 As As2 1 0.50000000 0.75622800 0.57911400 1 As As3 1 0.50000000 0.74377200 0.07911400 1 As As4 1 0.50000000 0.24377200 0.42088600 1 As As5 1 0.50000000 0.25622800 0.92088600 1 Xe Xe6 1 0.00000000 0.16438100 0.17082000 1 Xe Xe7 1 0.00000000 0.83561900 0.82918000 1 Xe Xe8 1 0.00000000 0.33561900 0.67082000 1 Xe Xe9 1 0.00000000 0.66438100 0.32918000 1 F F10 1 0.26668400 0.37194000 0.41169700 1 F F11 1 0.73331600 0.62806000 0.58830300 1 F F12 1 0.73331600 0.87194000 0.08830300 1 F F13 1 0.73044100 0.60080800 0.06967400 1 F F14 1 0.00000000 0.50247500 0.75400300 1 F F15 1 0.26668400 0.62806000 0.58830300 1 F F16 1 0.73044100 0.89919200 0.56967400 1 F F17 1 0.26955900 0.89919200 0.56967400 1 F F18 1 0.26668400 0.12806000 0.91169700 1 F F19 1 0.50000000 0.28886600 0.80980100 1 F F20 1 0.73044100 0.39919200 0.93032600 1 F F21 1 0.73331600 0.12806000 0.91169700 1 F F22 1 0.26955900 0.39919200 0.93032600 1 F F23 1 0.00000000 0.99752500 0.25400300 1 F F24 1 0.50000000 0.75757500 0.96655900 1 F F25 1 0.00000000 0.65729000 0.91605000 1 F F26 1 0.00000000 0.84271000 0.41605000 1 F F27 1 0.50000000 0.78886600 0.69019900 1 F F28 1 0.50000000 0.74242500 0.46655900 1 F F29 1 0.50000000 0.71113400 0.19019900 1 F F30 1 0.26955900 0.60080800 0.06967400 1 F F31 1 0.00000000 0.00247500 0.74599700 1 F F32 1 0.73331600 0.37194000 0.41169700 1 F F33 1 0.50000000 0.24242500 0.03344100 1 F F34 1 0.50000000 0.21113400 0.30980100 1 F F35 1 0.00000000 0.49752500 0.24599700 1 F F36 1 0.26668400 0.87194000 0.08830300 1 F F37 1 0.26955900 0.10080800 0.43032600 1 F F38 1 0.00000000 0.34271000 0.08395000 1 F F39 1 0.73044100 0.10080800 0.43032600 1 F F40 1 0.00000000 0.15729000 0.58395000 1 F F41 1 0.50000000 0.25757500 0.53344100 1 " 1193413,mp-1193413,False,0.10057498211539073,-1.7193086611538462,2004,"# generated using pymatgen data_ScH3(CO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24803859 _cell_length_b 7.24803859 _cell_length_c 7.24803788 _cell_angle_alpha 103.80513496 _cell_angle_beta 103.80513496 _cell_angle_gamma 103.80513980 _symmetry_Int_Tables_number 1 _chemical_formula_structural ScH3(CO2)3 _chemical_formula_sum 'Sc2 H6 C6 O12' _cell_volume 340.99692481 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.50000000 0.50000000 0.50000000 1 Sc Sc1 1 0.00000000 0.00000000 0.00000000 1 H H2 1 0.05145400 0.75000000 0.44854600 1 H H3 1 0.44854600 0.05145400 0.75000000 1 H H4 1 0.75000000 0.44854600 0.05145400 1 H H5 1 0.94854600 0.25000000 0.55145400 1 H H6 1 0.55145400 0.94854600 0.25000000 1 H H7 1 0.25000000 0.55145400 0.94854600 1 C C8 1 0.95439300 0.75000000 0.54560700 1 C C9 1 0.54560700 0.95439300 0.75000000 1 C C10 1 0.75000000 0.54560700 0.95439300 1 C C11 1 0.04560700 0.25000000 0.45439300 1 C C12 1 0.45439300 0.04560700 0.25000000 1 C C13 1 0.25000000 0.45439300 0.04560700 1 O O14 1 0.78668000 0.61457600 0.47820600 1 O O15 1 0.47820600 0.78668000 0.61457600 1 O O16 1 0.61457600 0.47820600 0.78668000 1 O O17 1 0.97820600 0.11457600 0.28668000 1 O O18 1 0.28668000 0.97820600 0.11457600 1 O O19 1 0.11457600 0.28668000 0.97820600 1 O O20 1 0.21332000 0.38542400 0.52179400 1 O O21 1 0.52179400 0.21332000 0.38542400 1 O O22 1 0.38542400 0.52179400 0.21332000 1 O O23 1 0.02179400 0.88542400 0.71332000 1 O O24 1 0.71332000 0.02179400 0.88542400 1 O O25 1 0.88542400 0.71332000 0.02179400 1 " 568968,mp-568968,False,0.0,-0.9557141894218746,2004,"# generated using pymatgen data_K2SnHgSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83149703 _cell_length_b 6.83149703 _cell_length_c 6.83149703 _cell_angle_alpha 105.84137455 _cell_angle_beta 105.84137455 _cell_angle_gamma 117.00382430 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2SnHgSe4 _chemical_formula_sum 'K2 Sn1 Hg1 Se4' _cell_volume 242.20797197 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.00000000 0.50000000 1 K K1 1 0.00000000 0.50000000 0.50000000 1 Sn Sn2 1 0.50000000 0.50000000 0.00000000 1 Hg Hg3 1 0.00000000 0.00000000 0.00000000 1 Se Se4 1 0.90182000 0.55937100 0.00000000 1 Se Se5 1 0.55937100 0.90182000 0.00000000 1 Se Se6 1 0.09818000 0.09818000 0.65755200 1 Se Se7 1 0.44062900 0.44062900 0.34244800 1 " 1193402,mp-1193402,False,0.0,-0.4291926476923082,2004,"# generated using pymatgen data_Eu3(Ga2Ge3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.13113490 _cell_length_b 12.13113490 _cell_length_c 10.85576438 _cell_angle_alpha 88.45585606 _cell_angle_beta 88.45585606 _cell_angle_gamma 21.20956546 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu3(Ga2Ge3)2 _chemical_formula_sum 'Eu6 Ga8 Ge12' _cell_volume 577.75646769 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.17327800 0.17327800 0.45612600 1 Eu Eu1 1 0.82672200 0.82672200 0.54387400 1 Eu Eu2 1 0.47697000 0.47697000 0.83162000 1 Eu Eu3 1 0.52303000 0.52303000 0.16838000 1 Eu Eu4 1 0.64481200 0.64481200 0.89957800 1 Eu Eu5 1 0.35518800 0.35518800 0.10042200 1 Ga Ga6 1 0.42372800 0.42372800 0.58315900 1 Ga Ga7 1 0.57627200 0.57627200 0.41684100 1 Ga Ga8 1 0.24023700 0.24023700 0.74254400 1 Ga Ga9 1 0.75976300 0.75976300 0.25745600 1 Ga Ga10 1 0.06629800 0.06629800 0.72588000 1 Ga Ga11 1 0.93370200 0.93370200 0.27412000 1 Ga Ga12 1 0.86206000 0.86206000 0.87822700 1 Ga Ga13 1 0.13794000 0.13794000 0.12177300 1 Ge Ge14 1 0.02490400 0.02490400 0.39705700 1 Ge Ge15 1 0.97509600 0.97509600 0.60294300 1 Ge Ge16 1 0.22846800 0.22846800 0.97889200 1 Ge Ge17 1 0.77153200 0.77153200 0.02110800 1 Ge Ge18 1 0.29067200 0.29067200 0.35638600 1 Ge Ge19 1 0.70932800 0.70932800 0.64361400 1 Ge Ge20 1 0.34804100 0.34804100 0.76336300 1 Ge Ge21 1 0.65195900 0.65195900 0.23663700 1 Ge Ge22 1 0.60381400 0.60381400 0.63753900 1 Ge Ge23 1 0.39618600 0.39618600 0.36246100 1 Ge Ge24 1 0.05216500 0.05216500 0.96545700 1 Ge Ge25 1 0.94783500 0.94783500 0.03454300 1 " 556058,mp-556058,False,0.026439858749998102,-1.626261184267241,2004,"# generated using pymatgen data_Na2RuO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48273973 _cell_length_b 5.48273973 _cell_length_c 10.87913333 _cell_angle_alpha 85.07866080 _cell_angle_beta 85.07866080 _cell_angle_gamma 119.83434611 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2RuO3 _chemical_formula_sum 'Na8 Ru4 O12' _cell_volume 279.50342135 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.91309300 0.08690700 0.75000000 1 Na Na1 1 0.31979900 0.15662600 0.49798700 1 Na Na2 1 0.15662600 0.31979900 0.99798700 1 Na Na3 1 0.84337400 0.68020100 0.00201300 1 Na Na4 1 0.50000000 0.00000000 0.00000000 1 Na Na5 1 0.68020100 0.84337400 0.50201300 1 Na Na6 1 0.08690700 0.91309300 0.25000000 1 Na Na7 1 0.00000000 0.50000000 0.50000000 1 Ru Ru8 1 0.41979000 0.58021000 0.25000000 1 Ru Ru9 1 0.24620700 0.75379300 0.75000000 1 Ru Ru10 1 0.58021000 0.41979000 0.75000000 1 Ru Ru11 1 0.75379300 0.24620700 0.25000000 1 O O12 1 0.87380800 0.41951200 0.85295000 1 O O13 1 0.68346600 0.50917800 0.35033000 1 O O14 1 0.31653400 0.49082200 0.64967000 1 O O15 1 0.95268100 0.75556100 0.64565700 1 O O16 1 0.49082200 0.31653400 0.14967000 1 O O17 1 0.12619200 0.58048800 0.14705000 1 O O18 1 0.24443900 0.04731900 0.85434300 1 O O19 1 0.41951200 0.87380800 0.35295000 1 O O20 1 0.58048800 0.12619200 0.64705000 1 O O21 1 0.04731900 0.24443900 0.35434300 1 O O22 1 0.50917800 0.68346600 0.85033000 1 O O23 1 0.75556100 0.95268100 0.14565700 1 " 6867,mp-6867,False,0.0,-2.7942067957857146,2004,"# generated using pymatgen data_KCaCO3F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.16420276 _cell_length_b 5.16420276 _cell_length_c 4.50731200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000974 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCaCO3F _chemical_formula_sum 'K1 Ca1 C1 O3 F1' _cell_volume 104.10097123 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.00000000 0.00000000 1 Ca Ca1 1 0.33333300 0.66666700 0.50000000 1 C C2 1 0.66666700 0.33333300 0.50000000 1 O O3 1 0.81183500 0.62367100 0.50000000 1 O O4 1 0.37632900 0.18816500 0.50000000 1 O O5 1 0.81183500 0.18816500 0.50000000 1 F F6 1 0.33333300 0.66666700 0.00000000 1 " 569052,mp-569052,False,0.1406025390909087,-0.17308866673958292,2004,"# generated using pymatgen data_AgSe3I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.10159700 _cell_length_b 8.25125800 _cell_length_c 15.05009000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AgSe3I _chemical_formula_sum 'Ag4 Se12 I4' _cell_volume 633.52741405 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ag Ag0 1 0.69770800 0.25000000 0.75000000 1 Ag Ag1 1 0.30229200 0.75000000 0.25000000 1 Ag Ag2 1 0.30229200 0.75000000 0.75000000 1 Ag Ag3 1 0.69770800 0.25000000 0.25000000 1 Se Se4 1 0.38566200 0.36979500 0.62113200 1 Se Se5 1 0.61433800 0.86979500 0.87886800 1 Se Se6 1 0.60080100 0.26104300 0.00000000 1 Se Se7 1 0.61433800 0.86979500 0.12113200 1 Se Se8 1 0.39919900 0.73895700 0.00000000 1 Se Se9 1 0.61433800 0.63020500 0.62113200 1 Se Se10 1 0.38566200 0.36979500 0.37886800 1 Se Se11 1 0.60080100 0.23895700 0.50000000 1 Se Se12 1 0.39919900 0.76104300 0.50000000 1 Se Se13 1 0.61433800 0.63020500 0.37886800 1 Se Se14 1 0.38566200 0.13020500 0.12113200 1 Se Se15 1 0.38566200 0.13020500 0.87886800 1 I I16 1 0.00000000 0.50000000 0.16577500 1 I I17 1 0.00000000 0.00000000 0.33422500 1 I I18 1 0.00000000 0.00000000 0.66577500 1 I I19 1 0.00000000 0.50000000 0.83422500 1 " 1193362,mp-1193362,False,0.0,-2.040269328504465,2004,"# generated using pymatgen data_Ce3Se3N _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.10209100 _cell_length_b 12.69021400 _cell_length_c 13.24458000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce3Se3N _chemical_formula_sum 'Ce12 Se12 N4' _cell_volume 689.46532169 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.75000000 0.42017300 0.12815200 1 Ce Ce1 1 0.75000000 0.92017300 0.37184800 1 Ce Ce2 1 0.25000000 0.57982700 0.87184800 1 Ce Ce3 1 0.25000000 0.07982700 0.62815200 1 Ce Ce4 1 0.75000000 0.77882000 0.13390300 1 Ce Ce5 1 0.75000000 0.27882000 0.36609700 1 Ce Ce6 1 0.25000000 0.22118000 0.86609700 1 Ce Ce7 1 0.25000000 0.72118000 0.63390300 1 Ce Ce8 1 0.75000000 0.96637500 0.84480900 1 Ce Ce9 1 0.75000000 0.46637500 0.65519100 1 Ce Ce10 1 0.25000000 0.03362500 0.15519100 1 Ce Ce11 1 0.25000000 0.53362500 0.34480900 1 Se Se12 1 0.75000000 0.63350700 0.49569800 1 Se Se13 1 0.75000000 0.13350700 0.00430200 1 Se Se14 1 0.25000000 0.36649300 0.50430200 1 Se Se15 1 0.25000000 0.86649300 0.99569800 1 Se Se16 1 0.75000000 0.41283200 0.89218700 1 Se Se17 1 0.75000000 0.91283200 0.60781300 1 Se Se18 1 0.25000000 0.58716800 0.10781300 1 Se Se19 1 0.25000000 0.08716800 0.39218700 1 Se Se20 1 0.75000000 0.73054200 0.80278100 1 Se Se21 1 0.75000000 0.23054200 0.69721900 1 Se Se22 1 0.25000000 0.26945800 0.19721900 1 Se Se23 1 0.25000000 0.76945800 0.30278100 1 N N24 1 0.75000000 0.44938800 0.29648400 1 N N25 1 0.75000000 0.94938800 0.20351600 1 N N26 1 0.25000000 0.55061200 0.70351600 1 N N27 1 0.25000000 0.05061200 0.79648400 1 " 569107,mp-569107,False,0.0,-1.2954155838218397,2004,"# generated using pymatgen data_CsErZnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.83665725 _cell_length_b 8.83665725 _cell_length_c 11.69019000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 151.05537270 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsErZnTe3 _chemical_formula_sum 'Cs2 Er2 Zn2 Te6' _cell_volume 441.78479524 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25452500 0.74547500 0.75000000 1 Cs Cs1 1 0.74547500 0.25452500 0.25000000 1 Er Er2 1 0.00000000 0.00000000 0.00000000 1 Er Er3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53954300 0.46045700 0.75000000 1 Zn Zn5 1 0.46045700 0.53954300 0.25000000 1 Te Te6 1 0.94207300 0.05792700 0.75000000 1 Te Te7 1 0.37977400 0.62022600 0.05569000 1 Te Te8 1 0.05792700 0.94207300 0.25000000 1 Te Te9 1 0.62022600 0.37977400 0.55569000 1 Te Te10 1 0.62022600 0.37977400 0.94431000 1 Te Te11 1 0.37977400 0.62022600 0.44431000 1 " 1195970,mp-1195970,False,0.11799177852941334,-1.343331409779412,2004,"# generated using pymatgen data_Cd2Hg2S2O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.32136400 _cell_length_b 7.89456292 _cell_length_c 10.66396074 _cell_angle_alpha 102.18809560 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2Hg2S2O11 _chemical_formula_sum 'Cd4 Hg4 S4 O22' _cell_volume 520.18320152 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.48979000 0.67580500 0.41542400 1 Cd Cd1 1 0.51021000 0.32419500 0.58457600 1 Cd Cd2 1 0.48979000 0.82419500 0.08457600 1 Cd Cd3 1 0.51021000 0.17580500 0.91542400 1 Hg Hg4 1 0.28187400 0.25000000 0.25000000 1 Hg Hg5 1 0.71812600 0.75000000 0.75000000 1 Hg Hg6 1 0.00000000 0.50000000 0.50000000 1 Hg Hg7 1 0.00000000 0.00000000 0.00000000 1 S S8 1 0.78107600 0.47757400 0.14518500 1 S S9 1 0.21892400 0.52242600 0.85481500 1 S S10 1 0.78107600 0.02242600 0.35481500 1 S S11 1 0.21892400 0.97757400 0.64518500 1 O O12 1 0.29917700 0.42164300 0.43181400 1 O O13 1 0.70082300 0.57835700 0.56818600 1 O O14 1 0.29917700 0.07835700 0.06818600 1 O O15 1 0.70082300 0.92164300 0.93181400 1 O O16 1 0.28681900 0.75000000 0.25000000 1 O O17 1 0.71318100 0.25000000 0.75000000 1 O O18 1 0.76765700 0.31058500 0.04869600 1 O O19 1 0.23234300 0.68941500 0.95130400 1 O O20 1 0.76765700 0.18941500 0.45130400 1 O O21 1 0.23234300 0.81058500 0.54869600 1 O O22 1 0.60533300 0.47607000 0.24095300 1 O O23 1 0.39466700 0.52393000 0.75904700 1 O O24 1 0.60533300 0.02393000 0.25904700 1 O O25 1 0.39466700 0.97607000 0.74095300 1 O O26 1 0.75182900 0.62628700 0.08191900 1 O O27 1 0.24817100 0.37371300 0.91808100 1 O O28 1 0.75182900 0.87371300 0.41808100 1 O O29 1 0.24817100 0.12628700 0.58191900 1 O O30 1 0.98913400 0.48815900 0.21018000 1 O O31 1 0.01086600 0.51184100 0.78982000 1 O O32 1 0.98913400 0.01184100 0.28982000 1 O O33 1 0.01086600 0.98815900 0.71018000 1 " 562764,mp-562764,False,0.0,-1.759218794887153,2004,"# generated using pymatgen data_Ba7B4S13 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.18921890 _cell_length_b 13.18921890 _cell_length_c 10.28688689 _cell_angle_alpha 89.98055019 _cell_angle_beta 89.98055019 _cell_angle_gamma 134.04816449 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba7B4S13 _chemical_formula_sum 'Ba14 B8 S26' _cell_volume 1286.18426395 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.00844700 0.99155300 0.25000000 1 Ba Ba1 1 0.99155300 0.00844700 0.75000000 1 Ba Ba2 1 0.10478500 0.45396000 0.85581800 1 Ba Ba3 1 0.49764400 0.50235600 0.75000000 1 Ba Ba4 1 0.89521500 0.54604000 0.14418200 1 Ba Ba5 1 0.50235600 0.49764400 0.25000000 1 Ba Ba6 1 0.06603100 0.72239900 0.52980800 1 Ba Ba7 1 0.27760100 0.93396900 0.97019200 1 Ba Ba8 1 0.33139500 0.66860500 0.25000000 1 Ba Ba9 1 0.93396900 0.27760100 0.47019200 1 Ba Ba10 1 0.66860500 0.33139500 0.75000000 1 Ba Ba11 1 0.72239900 0.06603100 0.02980800 1 Ba Ba12 1 0.45396000 0.10478500 0.35581800 1 Ba Ba13 1 0.54604000 0.89521500 0.64418200 1 B B14 1 0.06783300 0.29183300 0.15008300 1 B B15 1 0.71614700 0.48184900 0.43240500 1 B B16 1 0.51815100 0.28385300 0.06759500 1 B B17 1 0.28385300 0.51815100 0.56759500 1 B B18 1 0.70816700 0.93216700 0.34991700 1 B B19 1 0.29183300 0.06783300 0.65008300 1 B B20 1 0.48184900 0.71614700 0.93240500 1 B B21 1 0.93216700 0.70816700 0.84991700 1 S S22 1 0.99870400 0.37597300 0.15199500 1 S S23 1 0.62402700 0.00129600 0.34800500 1 S S24 1 0.16482100 0.31854400 0.29271800 1 S S25 1 0.37479100 0.53969300 0.99794500 1 S S26 1 0.00129600 0.62402700 0.84800500 1 S S27 1 0.62520900 0.46030700 0.00205500 1 S S28 1 0.31854400 0.16482100 0.79271800 1 S S29 1 0.79582500 0.20417500 0.75000000 1 S S30 1 0.82352700 0.97552500 0.48350900 1 S S31 1 0.97552500 0.82352700 0.98350900 1 S S32 1 0.18693700 0.34874200 0.64725200 1 S S33 1 0.37597300 0.99870400 0.65199500 1 S S34 1 0.53969300 0.37479100 0.49794500 1 S S35 1 0.68145600 0.83517900 0.20728200 1 S S36 1 0.83517900 0.68145600 0.70728200 1 S S37 1 0.02447500 0.17647300 0.01649100 1 S S38 1 0.65125800 0.81306300 0.85274800 1 S S39 1 0.20417500 0.79582500 0.25000000 1 S S40 1 0.81306300 0.65125800 0.35274800 1 S S41 1 0.20791000 0.59482300 0.56122800 1 S S42 1 0.40517700 0.79209000 0.93877200 1 S S43 1 0.59482300 0.20791000 0.06122800 1 S S44 1 0.17647300 0.02447500 0.51649100 1 S S45 1 0.34874200 0.18693700 0.14725200 1 S S46 1 0.79209000 0.40517700 0.43877200 1 S S47 1 0.46030700 0.62520900 0.50205500 1 " 569159,mp-569159,False,0.0,-0.9101179424999999,2004,"# generated using pymatgen data_Yb8Ge3Sb5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.93623721 _cell_length_b 11.93623721 _cell_length_c 11.93623721 _cell_angle_alpha 94.67832401 _cell_angle_beta 94.67832401 _cell_angle_gamma 146.81180202 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb8Ge3Sb5 _chemical_formula_sum 'Yb16 Ge6 Sb10' _cell_volume 892.12335263 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.60198100 0.39801900 0.50000000 1 Yb Yb1 1 0.62862500 0.62862500 0.25725000 1 Yb Yb2 1 0.89801900 0.10198100 0.50000000 1 Yb Yb3 1 0.62862500 0.37137500 0.00000000 1 Yb Yb4 1 0.10198100 0.60198100 0.20396300 1 Yb Yb5 1 0.81420100 0.00000000 0.81420100 1 Yb Yb6 1 0.39801900 0.89801900 0.79603700 1 Yb Yb7 1 0.60198100 0.10198100 0.20396300 1 Yb Yb8 1 0.89801900 0.39801900 0.79603700 1 Yb Yb9 1 0.00000000 0.81420100 0.81420100 1 Yb Yb10 1 0.39801900 0.60198100 0.50000000 1 Yb Yb11 1 0.18579900 0.00000000 0.18579900 1 Yb Yb12 1 0.00000000 0.18579900 0.18579900 1 Yb Yb13 1 0.37137500 0.37137500 0.74275000 1 Yb Yb14 1 0.10198100 0.89801900 0.50000000 1 Yb Yb15 1 0.37137500 0.62862500 0.00000000 1 Ge Ge16 1 0.61791200 0.00000000 0.61791200 1 Ge Ge17 1 0.00000000 0.38208800 0.38208800 1 Ge Ge18 1 0.00000000 0.61791200 0.61791200 1 Ge Ge19 1 0.38208800 0.00000000 0.38208800 1 Ge Ge20 1 0.25000000 0.75000000 0.50000000 1 Ge Ge21 1 0.75000000 0.25000000 0.50000000 1 Sb Sb22 1 0.77069700 0.50000000 0.27069700 1 Sb Sb23 1 0.19434200 0.80565800 0.00000000 1 Sb Sb24 1 0.80565800 0.19434200 0.00000000 1 Sb Sb25 1 0.80565800 0.80565800 0.61131600 1 Sb Sb26 1 0.50000000 0.22930300 0.72930300 1 Sb Sb27 1 0.19434200 0.19434200 0.38868400 1 Sb Sb28 1 0.50000000 0.77069700 0.27069700 1 Sb Sb29 1 0.23956300 0.23956300 0.00000000 1 Sb Sb30 1 0.22930300 0.50000000 0.72930300 1 Sb Sb31 1 0.76043700 0.76043700 0.00000000 1 " 1203886,mp-1203886,False,0.2868347834615488,-2.033519549373341,2004,"# generated using pymatgen data_Na2Np(CO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.05538700 _cell_length_b 18.38867200 _cell_length_c 6.90914874 _cell_angle_alpha 90.00000000 _cell_angle_beta 91.64913139 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Np(CO4)2 _chemical_formula_sum 'Na8 Np4 C8 O32' _cell_volume 769.01868585 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.88256000 0.31911700 0.45826100 1 Na Na1 1 0.11744000 0.81911700 0.04173900 1 Na Na2 1 0.11744000 0.68088300 0.54173900 1 Na Na3 1 0.88256000 0.18088300 0.95826100 1 Na Na4 1 0.33691000 0.41382500 0.52207700 1 Na Na5 1 0.66309000 0.91382500 0.97792300 1 Na Na6 1 0.66309000 0.58617500 0.47792300 1 Na Na7 1 0.33691000 0.08617500 0.02207700 1 Np Np8 1 0.06056300 0.40760900 0.97891100 1 Np Np9 1 0.93943700 0.90760900 0.52108900 1 Np Np10 1 0.93943700 0.59239100 0.02108900 1 Np Np11 1 0.06056300 0.09239100 0.47891100 1 C C12 1 0.55017100 0.32804400 0.95983400 1 C C13 1 0.44982900 0.82804400 0.54016600 1 C C14 1 0.44982900 0.67195600 0.04016600 1 C C15 1 0.55017100 0.17195600 0.45983400 1 C C16 1 0.40156500 0.25985800 0.97490700 1 C C17 1 0.59843500 0.75985800 0.52509300 1 C C18 1 0.59843500 0.74014200 0.02509300 1 C C19 1 0.40156500 0.24014200 0.47490700 1 O O20 1 0.02069000 0.40152300 0.71462100 1 O O21 1 0.97931000 0.90152300 0.78537900 1 O O22 1 0.97931000 0.59847700 0.28537900 1 O O23 1 0.02069000 0.09847700 0.21462100 1 O O24 1 0.11262000 0.39486100 0.23984200 1 O O25 1 0.88738000 0.89486100 0.26015800 1 O O26 1 0.88738000 0.60513900 0.76015800 1 O O27 1 0.11262000 0.10513900 0.73984200 1 O O28 1 0.45136900 0.38669400 0.91794400 1 O O29 1 0.54863100 0.88669400 0.58205600 1 O O30 1 0.54863100 0.61330600 0.08205600 1 O O31 1 0.45136900 0.11330600 0.41794400 1 O O32 1 0.75684000 0.31889900 0.98903700 1 O O33 1 0.24316000 0.81889900 0.51096300 1 O O34 1 0.24316000 0.68110100 0.01096300 1 O O35 1 0.75684000 0.18110100 0.48903700 1 O O36 1 0.19397600 0.27280500 0.96989600 1 O O37 1 0.80602400 0.77280500 0.53010400 1 O O38 1 0.80602400 0.72719500 0.03010400 1 O O39 1 0.19397600 0.22719500 0.46989600 1 O O40 1 0.49439900 0.19914900 0.98875500 1 O O41 1 0.50560100 0.69914900 0.51124500 1 O O42 1 0.50560100 0.80085100 0.01124500 1 O O43 1 0.49439900 0.30085100 0.48875500 1 O O44 1 0.18558400 0.51986400 0.97595900 1 O O45 1 0.81441600 0.01986400 0.52404100 1 O O46 1 0.81441600 0.48013600 0.02404100 1 O O47 1 0.18558400 0.98013600 0.47596000 1 O O48 1 0.66982100 0.46331400 0.44789400 1 O O49 1 0.33017900 0.96331400 0.05210600 1 O O50 1 0.33017900 0.53668600 0.55210600 1 O O51 1 0.66982100 0.03668600 0.94789400 1 " 1194460,mp-1194460,False,0.316083345714282,-2.4502855528571437,2004,"# generated using pymatgen data_Mg3Si2O9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.40968663 _cell_length_b 5.40968663 _cell_length_c 14.93771561 _cell_angle_alpha 88.46146111 _cell_angle_beta 88.46146111 _cell_angle_gamma 119.88655601 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg3Si2O9 _chemical_formula_sum 'Mg6 Si4 O18' _cell_volume 378.46824622 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.10518700 0.70422900 0.26945300 1 Mg Mg1 1 0.70422900 0.10518700 0.76945300 1 Mg Mg2 1 0.74766200 0.99150300 0.27018600 1 Mg Mg3 1 0.99150300 0.74766200 0.77018600 1 Mg Mg4 1 0.39247700 0.34756900 0.27107500 1 Mg Mg5 1 0.34756900 0.39247700 0.77107500 1 Si Si6 1 0.38621400 0.65577600 0.46101900 1 Si Si7 1 0.65577600 0.38621400 0.96101900 1 Si Si8 1 0.05319100 0.98899900 0.46070000 1 Si Si9 1 0.98899900 0.05319100 0.96070000 1 O O10 1 0.21931000 0.82243400 0.49639800 1 O O11 1 0.82243400 0.21931000 0.99639800 1 O O12 1 0.71473900 0.81279500 0.49572100 1 O O13 1 0.81279500 0.71473900 0.99572100 1 O O14 1 0.21008700 0.31760700 0.49595400 1 O O15 1 0.31760700 0.21008700 0.99595400 1 O O16 1 0.40338900 0.67121600 0.35012000 1 O O17 1 0.67121600 0.40338900 0.85012000 1 O O18 1 0.06959700 0.00371200 0.34978400 1 O O19 1 0.00371200 0.06959700 0.84978400 1 O O20 1 0.06517000 0.35565700 0.20949500 1 O O21 1 0.35565700 0.06517000 0.70949500 1 O O22 1 0.44953000 0.04972100 0.20959500 1 O O23 1 0.04972100 0.44953000 0.70959500 1 O O24 1 0.74243600 0.34049700 0.32219900 1 O O25 1 0.34049700 0.74243600 0.82219900 1 O O26 1 0.75709300 0.66348400 0.20965200 1 O O27 1 0.66348400 0.75709300 0.70965200 1 " 568631,mp-568631,False,0.07183577532087959,-0.3800755787547882,2004,"# generated using pymatgen data_Lu3Mn3Ga2Si _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95361008 _cell_length_b 6.95361008 _cell_length_c 3.85348600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000076 _symmetry_Int_Tables_number 1 _chemical_formula_structural Lu3Mn3Ga2Si _chemical_formula_sum 'Lu3 Mn3 Ga2 Si1' _cell_volume 161.36341715 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Lu Lu0 1 0.40812100 0.40812100 0.50000000 1 Lu Lu1 1 0.00000000 0.59187900 0.50000000 1 Lu Lu2 1 0.59187900 0.00000000 0.50000000 1 Mn Mn3 1 0.00000000 0.22149200 0.00000000 1 Mn Mn4 1 0.22149200 0.00000000 0.00000000 1 Mn Mn5 1 0.77850800 0.77850800 0.00000000 1 Ga Ga6 1 0.66666700 0.33333300 0.00000000 1 Ga Ga7 1 0.33333300 0.66666700 0.00000000 1 Si Si8 1 0.00000000 0.00000000 0.50000000 1 " 568603,mp-568603,False,0.024441843446969536,-0.8262097524289774,2004,"# generated using pymatgen data_In5Se5Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.17703300 _cell_length_b 9.39284800 _cell_length_c 15.65610320 _cell_angle_alpha 87.11695217 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In5Se5Cl _chemical_formula_sum 'In10 Se10 Cl2' _cell_volume 613.47777526 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.75000000 0.23227900 0.70832700 1 In In1 1 0.25000000 0.39250500 0.14378200 1 In In2 1 0.25000000 0.04876400 0.34852800 1 In In3 1 0.75000000 0.60749500 0.85621800 1 In In4 1 0.75000000 0.95123600 0.65147200 1 In In5 1 0.25000000 0.76772100 0.29167300 1 In In6 1 0.75000000 0.87006500 0.06328000 1 In In7 1 0.25000000 0.66116400 0.55406000 1 In In8 1 0.75000000 0.33883600 0.44594000 1 In In9 1 0.25000000 0.12993500 0.93672000 1 Se Se10 1 0.75000000 0.67955200 0.19564300 1 Se Se11 1 0.25000000 0.04106000 0.10333000 1 Se Se12 1 0.75000000 0.46725900 0.60243100 1 Se Se13 1 0.25000000 0.32044800 0.80435700 1 Se Se14 1 0.75000000 0.95894000 0.89667000 1 Se Se15 1 0.25000000 0.16343900 0.50147600 1 Se Se16 1 0.75000000 0.21111200 0.28968400 1 Se Se17 1 0.75000000 0.83656100 0.49852400 1 Se Se18 1 0.25000000 0.78888800 0.71031600 1 Se Se19 1 0.25000000 0.53274100 0.39756900 1 Cl Cl20 1 0.25000000 0.67276200 0.00216600 1 Cl Cl21 1 0.75000000 0.32723800 0.99783400 1 " 6755,mp-6755,False,0.0,-2.3651186301500005,2004,"# generated using pymatgen data_KSn4(PO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.22494944 _cell_length_b 10.22494944 _cell_length_c 10.22495010 _cell_angle_alpha 58.98941533 _cell_angle_beta 58.98941533 _cell_angle_gamma 58.98941583 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSn4(PO4)3 _chemical_formula_sum 'K2 Sn8 P6 O24' _cell_volume 738.48111568 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.65738700 0.65738700 0.65738700 1 K K1 1 0.15738700 0.15738700 0.15738700 1 Sn Sn2 1 0.76624000 0.85938900 0.20550200 1 Sn Sn3 1 0.85938900 0.20550200 0.76624000 1 Sn Sn4 1 0.20550200 0.76624000 0.85938900 1 Sn Sn5 1 0.26624000 0.70550200 0.35938900 1 Sn Sn6 1 0.70550200 0.35938900 0.26624000 1 Sn Sn7 1 0.35938900 0.26624000 0.70550200 1 Sn Sn8 1 0.30530900 0.30530900 0.30530900 1 Sn Sn9 1 0.80530900 0.80530900 0.80530900 1 P P10 1 0.36919800 0.91099200 0.43773900 1 P P11 1 0.91099200 0.43773900 0.36919800 1 P P12 1 0.43773900 0.36919800 0.91099200 1 P P13 1 0.41099200 0.86919800 0.93773900 1 P P14 1 0.86919800 0.93773900 0.41099200 1 P P15 1 0.93773900 0.41099200 0.86919800 1 O O16 1 0.10877200 0.28827700 0.81348100 1 O O17 1 0.42869100 0.24784000 0.08678400 1 O O18 1 0.87589400 0.81119200 0.36383900 1 O O19 1 0.81119200 0.36383900 0.87589400 1 O O20 1 0.36383900 0.87589400 0.81119200 1 O O21 1 0.37589400 0.86383900 0.31119200 1 O O22 1 0.86383900 0.31119200 0.37589400 1 O O23 1 0.31119200 0.37589400 0.86383900 1 O O24 1 0.24784000 0.08678400 0.42869100 1 O O25 1 0.58678400 0.74784000 0.92869100 1 O O26 1 0.74784000 0.92869100 0.58678400 1 O O27 1 0.92869100 0.58678400 0.74784000 1 O O28 1 0.78827700 0.60877200 0.31348100 1 O O29 1 0.60877200 0.31348100 0.78827700 1 O O30 1 0.40439300 0.04052700 0.89908700 1 O O31 1 0.31348100 0.78827700 0.60877200 1 O O32 1 0.04052700 0.89908700 0.40439300 1 O O33 1 0.39908700 0.54052700 0.90439300 1 O O34 1 0.90439300 0.39908700 0.54052700 1 O O35 1 0.54052700 0.90439300 0.39908700 1 O O36 1 0.89908700 0.40439300 0.04052700 1 O O37 1 0.81348100 0.10877200 0.28827700 1 O O38 1 0.28827700 0.81348100 0.10877200 1 O O39 1 0.08678400 0.42869100 0.24784000 1 " 567377,mp-567377,False,0.04938224999999985,-0.220007648,2004,"# generated using pymatgen data_Ba(AlSi)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.84614396 _cell_length_b 5.84614396 _cell_length_c 10.22208400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 136.27908954 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba(AlSi)2 _chemical_formula_sum 'Ba2 Al4 Si4' _cell_volume 241.46177659 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.91421500 0.08578500 0.75000000 1 Ba Ba1 1 0.08578500 0.91421500 0.25000000 1 Al Al2 1 0.62113800 0.37886200 0.96548200 1 Al Al3 1 0.37886200 0.62113800 0.46548200 1 Al Al4 1 0.37886200 0.62113800 0.03451800 1 Al Al5 1 0.62113800 0.37886200 0.53451800 1 Si Si6 1 0.79858900 0.20141100 0.36759800 1 Si Si7 1 0.20141100 0.79858900 0.86759800 1 Si Si8 1 0.79858900 0.20141100 0.13240200 1 Si Si9 1 0.20141100 0.79858900 0.63240200 1 " 1938,mp-1938,False,0.09335591349999905,-3.3331950944999997,2004,"# generated using pymatgen data_Al2O3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.84693300 _cell_length_b 4.98540400 _cell_length_c 7.08994100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Al2O3 _chemical_formula_sum 'Al8 O12' _cell_volume 171.32076122 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.25215200 0.03051400 0.39039500 1 Al Al1 1 0.25215200 0.46948600 0.60960500 1 Al Al2 1 0.24784800 0.53051400 0.10960500 1 Al Al3 1 0.24784800 0.96948600 0.89039500 1 Al Al4 1 0.74784800 0.96948600 0.60960500 1 Al Al5 1 0.74784800 0.53051400 0.39039500 1 Al Al6 1 0.75215200 0.46948600 0.89039500 1 Al Al7 1 0.75215200 0.03051400 0.10960500 1 O O8 1 0.10702100 0.10197600 0.65400200 1 O O9 1 0.10702100 0.39802400 0.34599800 1 O O10 1 0.39297900 0.60197600 0.84599800 1 O O11 1 0.39297900 0.89802400 0.15400200 1 O O12 1 0.89297900 0.89802400 0.34599800 1 O O13 1 0.89297900 0.60197600 0.65400200 1 O O14 1 0.60702100 0.39802400 0.15400200 1 O O15 1 0.60702100 0.10197600 0.84599800 1 O O16 1 0.04940400 0.25000000 0.00000000 1 O O17 1 0.45059600 0.75000000 0.50000000 1 O O18 1 0.95059600 0.75000000 0.00000000 1 O O19 1 0.54940400 0.25000000 0.50000000 1 " 560864,mp-560864,False,0.01664380570512769,-2.61170539775641,2004,"# generated using pymatgen data_SrZnNi(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95239271 _cell_length_b 9.36338922 _cell_length_c 10.96346283 _cell_angle_alpha 101.76320896 _cell_angle_beta 98.15171735 _cell_angle_gamma 110.67820170 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZnNi(PO4)2 _chemical_formula_sum 'Sr4 Zn4 Ni4 P8 O32' _cell_volume 635.64261292 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.79898000 0.05116500 0.12432900 1 Sr Sr1 1 0.79898000 0.05116500 0.62432900 1 Sr Sr2 1 0.20102000 0.94883500 0.37567100 1 Sr Sr3 1 0.20102000 0.94883500 0.87567100 1 Zn Zn4 1 0.38414100 0.64723300 0.49491000 1 Zn Zn5 1 0.38414100 0.64723300 0.99491000 1 Zn Zn6 1 0.61585900 0.35276700 0.00509000 1 Zn Zn7 1 0.61585900 0.35276700 0.50509000 1 Ni Ni8 1 0.85270600 0.56059300 0.81921500 1 Ni Ni9 1 0.14729400 0.43940700 0.68078500 1 Ni Ni10 1 0.85270600 0.56059300 0.31921500 1 Ni Ni11 1 0.14729400 0.43940700 0.18078500 1 P P12 1 0.42439000 0.23657800 0.19788800 1 P P13 1 0.42439000 0.23657800 0.69788800 1 P P14 1 0.57561000 0.76342200 0.30211200 1 P P15 1 0.57561000 0.76342200 0.80211200 1 P P16 1 0.02402600 0.30239300 0.42144500 1 P P17 1 0.02402600 0.30239300 0.92144500 1 P P18 1 0.97597400 0.69760700 0.07855500 1 P P19 1 0.97597400 0.69760700 0.57855500 1 O O20 1 0.55433100 0.89219200 0.40612600 1 O O21 1 0.55433100 0.89219200 0.90612600 1 O O22 1 0.44566900 0.10780800 0.09387400 1 O O23 1 0.44566900 0.10780800 0.59387400 1 O O24 1 0.47470600 0.20922800 0.33244100 1 O O25 1 0.47470600 0.20922800 0.83244100 1 O O26 1 0.52529400 0.79077200 0.16755900 1 O O27 1 0.52529400 0.79077200 0.66755900 1 O O28 1 0.79834200 0.76186600 0.32945300 1 O O29 1 0.79834200 0.76186600 0.82945300 1 O O30 1 0.20165800 0.23813400 0.17054700 1 O O31 1 0.20165800 0.23813400 0.67054700 1 O O32 1 0.11539900 0.69559900 0.47630100 1 O O33 1 0.11539900 0.69559900 0.97630100 1 O O34 1 0.88460100 0.30440100 0.02369900 1 O O35 1 0.88460100 0.30440100 0.52369900 1 O O36 1 0.74820300 0.57815100 0.49793200 1 O O37 1 0.74820300 0.57815100 0.99793200 1 O O38 1 0.25179700 0.42184900 0.00206800 1 O O39 1 0.25179700 0.42184900 0.50206800 1 O O40 1 0.99677900 0.86712300 0.13102800 1 O O41 1 0.99677900 0.86712300 0.63102800 1 O O42 1 0.00322100 0.13287700 0.36897200 1 O O43 1 0.00322100 0.13287700 0.86897200 1 O O44 1 0.59157100 0.39830100 0.18868800 1 O O45 1 0.59157100 0.39830100 0.68868800 1 O O46 1 0.40842900 0.60169900 0.31131200 1 O O47 1 0.40842900 0.60169900 0.81131200 1 O O48 1 0.95381600 0.36892100 0.31062200 1 O O49 1 0.95381600 0.36892100 0.81062200 1 O O50 1 0.04618400 0.63107900 0.18937800 1 O O51 1 0.04618400 0.63107900 0.68937800 1 " 672195,mp-672195,False,0.0028309924999998515,-0.7827144141666666,2004,"# generated using pymatgen data_CeAgAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.77155900 _cell_length_b 5.78952700 _cell_length_c 20.53046000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CeAgAs2 _chemical_formula_sum 'Ce8 Ag8 As16' _cell_volume 686.01704020 _cell_formula_units_Z 8 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.75000000 0.48751800 0.88578500 1 Ce Ce1 1 0.75000000 0.51248200 0.38578500 1 Ce Ce2 1 0.75000000 0.98900400 0.61022600 1 Ce Ce3 1 0.75000000 0.01099600 0.11022600 1 Ce Ce4 1 0.25000000 0.98900400 0.88977400 1 Ce Ce5 1 0.25000000 0.51248200 0.11421500 1 Ce Ce6 1 0.25000000 0.01099600 0.38977400 1 Ce Ce7 1 0.25000000 0.48751800 0.61421500 1 Ag Ag8 1 0.50000000 0.73740600 0.75000000 1 Ag Ag9 1 0.00000000 0.26259400 0.25000000 1 Ag Ag10 1 0.50000000 0.23526700 0.75000000 1 Ag Ag11 1 0.50000000 0.26259400 0.25000000 1 Ag Ag12 1 0.00000000 0.73740600 0.75000000 1 Ag Ag13 1 0.00000000 0.76473300 0.25000000 1 Ag Ag14 1 0.00000000 0.23526700 0.75000000 1 Ag Ag15 1 0.50000000 0.76473300 0.25000000 1 As As16 1 0.25000000 0.98746100 0.65750900 1 As As17 1 0.75000000 0.01253900 0.34249100 1 As As18 1 0.75000000 0.51187600 0.15809200 1 As As19 1 0.99138100 0.73128200 0.99970200 1 As As20 1 0.00861900 0.73128200 0.50029800 1 As As21 1 0.25000000 0.51187600 0.34190800 1 As As22 1 0.99138100 0.26871800 0.49970200 1 As As23 1 0.50861900 0.73128200 0.99970200 1 As As24 1 0.50861900 0.26871800 0.49970200 1 As As25 1 0.49138100 0.73128200 0.50029800 1 As As26 1 0.00861900 0.26871800 0.00029800 1 As As27 1 0.25000000 0.01253900 0.15750900 1 As As28 1 0.25000000 0.48812400 0.84190800 1 As As29 1 0.75000000 0.48812400 0.65809200 1 As As30 1 0.75000000 0.98746100 0.84249100 1 As As31 1 0.49138100 0.26871800 0.00029800 1 " 560939,mp-560939,False,0.0,-3.1179762200653074,2004,"# generated using pymatgen data_NaLaP2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.36282700 _cell_length_b 8.75664200 _cell_length_c 12.82194000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NaLaP2O7 _chemical_formula_sum 'Na4 La4 P8 O28' _cell_volume 602.12286889 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.75000000 0.87889200 0.92087500 1 Na Na1 1 0.25000000 0.62110800 0.42087500 1 Na Na2 1 0.25000000 0.12110800 0.07912500 1 Na Na3 1 0.75000000 0.37889200 0.57912500 1 La La4 1 0.75000000 0.31695800 0.26414700 1 La La5 1 0.75000000 0.81695800 0.23585300 1 La La6 1 0.25000000 0.68304200 0.73585300 1 La La7 1 0.25000000 0.18304200 0.76414700 1 P P8 1 0.75000000 0.98330800 0.68108700 1 P P9 1 0.25000000 0.01669200 0.31891300 1 P P10 1 0.75000000 0.23371700 0.96683900 1 P P11 1 0.25000000 0.26628300 0.46683900 1 P P12 1 0.75000000 0.48330800 0.81891300 1 P P13 1 0.25000000 0.76628300 0.03316100 1 P P14 1 0.75000000 0.73371700 0.53316100 1 P P15 1 0.25000000 0.51669200 0.18108700 1 O O16 1 0.25000000 0.34373900 0.17504600 1 O O17 1 0.25000000 0.76752700 0.91460300 1 O O18 1 0.75000000 0.65626100 0.82495400 1 O O19 1 0.50841000 0.42783900 0.76548900 1 O O20 1 0.49159000 0.57216100 0.23451100 1 O O21 1 0.49159000 0.07216100 0.26548900 1 O O22 1 0.01427100 0.33957300 0.42101400 1 O O23 1 0.99159000 0.42783900 0.76548900 1 O O24 1 0.99159000 0.92783900 0.73451100 1 O O25 1 0.50841000 0.92783900 0.73451100 1 O O26 1 0.75000000 0.15626100 0.67504600 1 O O27 1 0.48572900 0.83957300 0.07898600 1 O O28 1 0.48572900 0.33957300 0.42101400 1 O O29 1 0.75000000 0.41469100 0.93611000 1 O O30 1 0.98572900 0.16042700 0.92101400 1 O O31 1 0.25000000 0.08530900 0.43611000 1 O O32 1 0.51427100 0.66042700 0.57898600 1 O O33 1 0.75000000 0.91469100 0.56389000 1 O O34 1 0.00841000 0.57216100 0.23451100 1 O O35 1 0.98572900 0.66042700 0.57898600 1 O O36 1 0.75000000 0.23247300 0.08539700 1 O O37 1 0.01427100 0.83957300 0.07898600 1 O O38 1 0.25000000 0.58530900 0.06389000 1 O O39 1 0.25000000 0.26752700 0.58539700 1 O O40 1 0.25000000 0.84373900 0.32495400 1 O O41 1 0.00841000 0.07216100 0.26548900 1 O O42 1 0.75000000 0.73247300 0.41460300 1 O O43 1 0.51427100 0.16042700 0.92101400 1 " 3250,mp-3250,False,0.0,-0.4674334309999999,2004,"# generated using pymatgen data_Ni2SbTe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.93833461 _cell_length_b 3.93833461 _cell_length_c 15.83921600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00001029 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ni2SbTe2 _chemical_formula_sum 'Ni4 Sb2 Te4' _cell_volume 212.75976044 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.16649000 1 Ni Ni1 1 0.00000000 0.00000000 0.66649000 1 Ni Ni2 1 0.00000000 0.00000000 0.83351000 1 Ni Ni3 1 0.00000000 0.00000000 0.33351000 1 Sb Sb4 1 0.33333300 0.66666700 0.25000000 1 Sb Sb5 1 0.66666700 0.33333300 0.75000000 1 Te Te6 1 0.33333300 0.66666700 0.59020300 1 Te Te7 1 0.66666700 0.33333300 0.09020300 1 Te Te8 1 0.66666700 0.33333300 0.40979700 1 Te Te9 1 0.33333300 0.66666700 0.90979700 1 " 1204077,mp-1204077,False,0.0515907779545457,-0.5443902039028217,2004,"# generated using pymatgen data_Cs(Bi2Te3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 26.31008548 _cell_length_b 26.31008548 _cell_length_c 14.70789903 _cell_angle_alpha 79.05359785 _cell_angle_beta 79.05359785 _cell_angle_gamma 9.72916969 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs(Bi2Te3)2 _chemical_formula_sum 'Cs4 Bi16 Te24' _cell_volume 1688.98470635 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.68612700 0.68612700 0.48426100 1 Cs Cs1 1 0.05361400 0.05361400 0.48936800 1 Cs Cs2 1 0.94495700 0.94495700 0.50906800 1 Cs Cs3 1 0.31159600 0.31159600 0.51683700 1 Bi Bi4 1 0.16246100 0.16246100 0.90991600 1 Bi Bi5 1 0.71178700 0.71178700 0.08684800 1 Bi Bi6 1 0.40964200 0.40964200 0.94020200 1 Bi Bi7 1 0.95853600 0.95853600 0.13679200 1 Bi Bi8 1 0.86221200 0.86221200 0.75223500 1 Bi Bi9 1 0.58807000 0.58807000 0.06130300 1 Bi Bi10 1 0.01385400 0.01385400 0.20902900 1 Bi Bi11 1 0.83558500 0.83558500 0.09075300 1 Bi Bi12 1 0.13535400 0.13535400 0.24822200 1 Bi Bi13 1 0.26363900 0.26363900 0.25751900 1 Bi Bi14 1 0.03903700 0.03903700 0.86465200 1 Bi Bi15 1 0.98377900 0.98377900 0.79245600 1 Bi Bi16 1 0.73406100 0.73406100 0.74269200 1 Bi Bi17 1 0.61360900 0.61360900 0.72521700 1 Bi Bi18 1 0.38385000 0.38385000 0.27672000 1 Bi Bi19 1 0.28629100 0.28629100 0.91289700 1 Te Te20 1 0.32324100 0.32324100 0.23940000 1 Te Te21 1 0.53205500 0.53205500 0.03755500 1 Te Te22 1 0.23810800 0.23810800 0.60208500 1 Te Te23 1 0.89387800 0.89387800 0.10101300 1 Te Te24 1 0.07963700 0.07963700 0.21133000 1 Te Te25 1 0.87547400 0.87547400 0.41820700 1 Te Te26 1 0.20200200 0.20200200 0.23822600 1 Te Te27 1 0.67451000 0.67451000 0.76112200 1 Te Te28 1 0.75958200 0.75958200 0.39812400 1 Te Te29 1 0.10410200 0.10410200 0.90091300 1 Te Te30 1 0.55652000 0.55652000 0.72309800 1 Te Te31 1 0.34473900 0.34473900 0.92878700 1 Te Te32 1 0.91786700 0.91786700 0.79016400 1 Te Te33 1 0.44097000 0.44097000 0.27827400 1 Te Te34 1 0.37560600 0.37560600 0.61310400 1 Te Te35 1 0.77417600 0.77417600 0.07588100 1 Te Te36 1 0.65324900 0.65324900 0.07183900 1 Te Te37 1 0.62220900 0.62220900 0.38759000 1 Te Te38 1 0.46563300 0.46563300 0.96440900 1 Te Te39 1 0.50626500 0.50626500 0.35322800 1 Te Te40 1 0.12218500 0.12218500 0.58377400 1 Te Te41 1 0.22399800 0.22399800 0.92368100 1 Te Te42 1 0.79587900 0.79587900 0.76136700 1 Te Te43 1 0.49182100 0.49182100 0.64841400 1 " 1106023,mp-1106023,False,0.0,-0.2850567068750003,2004,"# generated using pymatgen data_NiSb3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.01286541 _cell_length_b 8.01286541 _cell_length_c 8.01286541 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural NiSb3 _chemical_formula_sum 'Ni4 Sb12' _cell_volume 396.04237210 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ni Ni0 1 0.00000000 0.00000000 0.50000000 1 Ni Ni1 1 0.50000000 0.00000000 0.00000000 1 Ni Ni2 1 0.00000000 0.50000000 0.00000000 1 Ni Ni3 1 0.50000000 0.50000000 0.50000000 1 Sb Sb4 1 0.15963300 0.82156000 0.66192700 1 Sb Sb5 1 0.84036700 0.17844000 0.33807300 1 Sb Sb6 1 0.84036700 0.50229500 0.66192700 1 Sb Sb7 1 0.15963300 0.49770500 0.33807300 1 Sb Sb8 1 0.82156000 0.66192700 0.15963300 1 Sb Sb9 1 0.17844000 0.33807300 0.84036700 1 Sb Sb10 1 0.50229500 0.66192700 0.84036700 1 Sb Sb11 1 0.49770500 0.33807300 0.15963300 1 Sb Sb12 1 0.66192700 0.15963300 0.82156000 1 Sb Sb13 1 0.33807300 0.84036700 0.17844000 1 Sb Sb14 1 0.66192700 0.84036700 0.50229500 1 Sb Sb15 1 0.33807300 0.15963300 0.49770500 1 " 542976,mp-542976,False,0.0,-2.645990206794872,2004,"# generated using pymatgen data_SrFe2(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.95984600 _cell_length_b 9.53211400 _cell_length_c 10.69631585 _cell_angle_alpha 70.20809994 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrFe2(PO4)2 _chemical_formula_sum 'Sr4 Fe8 P8 O32' _cell_volume 667.69752662 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.88025900 0.30499700 0.98246000 1 Sr Sr1 1 0.38025900 0.69500300 0.51754000 1 Sr Sr2 1 0.11974100 0.69500300 0.01754000 1 Sr Sr3 1 0.61974100 0.30499700 0.48246000 1 Fe Fe4 1 0.34847200 0.07949600 0.88216500 1 Fe Fe5 1 0.84847200 0.92050400 0.61783500 1 Fe Fe6 1 0.65152800 0.92050400 0.11783500 1 Fe Fe7 1 0.15152800 0.07949600 0.38216500 1 Fe Fe8 1 0.10725000 0.28791400 0.66654900 1 Fe Fe9 1 0.60725000 0.71208600 0.83345100 1 Fe Fe10 1 0.89275000 0.71208600 0.33345100 1 Fe Fe11 1 0.39275000 0.28791400 0.16654900 1 P P12 1 0.82589100 0.03536200 0.82725500 1 P P13 1 0.32589100 0.96463800 0.67274500 1 P P14 1 0.17410900 0.96463800 0.17274500 1 P P15 1 0.67410900 0.03536200 0.32725500 1 P P16 1 0.14520200 0.42209600 0.38030800 1 P P17 1 0.64520200 0.57790400 0.11969200 1 P P18 1 0.85479800 0.57790400 0.61969200 1 P P19 1 0.35479800 0.42209600 0.88030800 1 O O20 1 0.78719900 0.10711100 0.67564100 1 O O21 1 0.28719900 0.89288900 0.82435900 1 O O22 1 0.21280100 0.89288900 0.32435900 1 O O23 1 0.71280100 0.10711100 0.17564100 1 O O24 1 0.00793400 0.11141600 0.85911700 1 O O25 1 0.50793400 0.88858400 0.64088300 1 O O26 1 0.99206600 0.88858400 0.14088300 1 O O27 1 0.49206600 0.11141600 0.35911700 1 O O28 1 0.34676700 0.13533500 0.64496700 1 O O29 1 0.84676700 0.86466500 0.85503300 1 O O30 1 0.65323300 0.86466500 0.35503300 1 O O31 1 0.15323300 0.13533500 0.14496700 1 O O32 1 0.65640400 0.06152400 0.91376500 1 O O33 1 0.15640400 0.93847600 0.58623500 1 O O34 1 0.34359600 0.93847600 0.08623500 1 O O35 1 0.84359600 0.06152400 0.41376500 1 O O36 1 0.91952500 0.43159600 0.72612500 1 O O37 1 0.41952500 0.56840400 0.77387500 1 O O38 1 0.08047500 0.56840400 0.27387500 1 O O39 1 0.58047500 0.43159600 0.22612500 1 O O40 1 0.31427800 0.44866100 0.46379600 1 O O41 1 0.81427800 0.55133900 0.03620400 1 O O42 1 0.68572200 0.55133900 0.53620400 1 O O43 1 0.18572200 0.44866100 0.96379600 1 O O44 1 0.98347500 0.34521000 0.48136600 1 O O45 1 0.48347500 0.65479000 0.01863400 1 O O46 1 0.01652500 0.65479000 0.51863400 1 O O47 1 0.51652500 0.34521000 0.98136600 1 O O48 1 0.30289300 0.30651700 0.80953500 1 O O49 1 0.80289300 0.69348300 0.69046500 1 O O50 1 0.69710700 0.69348300 0.19046500 1 O O51 1 0.19710700 0.30651700 0.30953500 1 " 555387,mp-555387,False,0.0,-3.1980543164102566,2004,"# generated using pymatgen data_BaSi2(BO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.26705000 _cell_length_b 8.31279300 _cell_length_c 9.15951300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaSi2(BO4)2 _chemical_formula_sum 'Ba4 Si8 B8 O32' _cell_volume 629.46257465 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.75000000 0.60843500 0.91865000 1 Ba Ba1 1 0.25000000 0.39156500 0.08135000 1 Ba Ba2 1 0.75000000 0.10843500 0.58135000 1 Ba Ba3 1 0.25000000 0.89156500 0.41865000 1 Si Si4 1 0.43457700 0.92568800 0.81091200 1 Si Si5 1 0.06542300 0.92568800 0.81091200 1 Si Si6 1 0.93457700 0.07431200 0.18908800 1 Si Si7 1 0.56542300 0.07431200 0.18908800 1 Si Si8 1 0.56542300 0.57431200 0.31091200 1 Si Si9 1 0.93457700 0.57431200 0.31091200 1 Si Si10 1 0.43457700 0.42568800 0.68908800 1 Si Si11 1 0.06542300 0.42568800 0.68908800 1 B B12 1 0.91401500 0.22573600 0.90969200 1 B B13 1 0.08598500 0.27426400 0.40969200 1 B B14 1 0.41401500 0.77426400 0.09030800 1 B B15 1 0.91401500 0.72573600 0.59030800 1 B B16 1 0.41401500 0.27426400 0.40969200 1 B B17 1 0.58598500 0.72573600 0.59030800 1 B B18 1 0.08598500 0.77426400 0.09030800 1 B B19 1 0.58598500 0.22573600 0.90969200 1 O O20 1 0.75000000 0.78572100 0.61863600 1 O O21 1 0.25000000 0.71427900 0.11863600 1 O O22 1 0.97122700 0.64825600 0.14815900 1 O O23 1 0.95642800 0.21573200 0.06700100 1 O O24 1 0.06374200 0.92910600 0.16509500 1 O O25 1 0.97122700 0.14825600 0.35184100 1 O O26 1 0.75000000 0.50153800 0.31010100 1 O O27 1 0.02877300 0.35174400 0.85184100 1 O O28 1 0.47122700 0.35174400 0.85184100 1 O O29 1 0.93625800 0.07089400 0.83490500 1 O O30 1 0.02877300 0.85174400 0.64815900 1 O O31 1 0.54357200 0.21573200 0.06700100 1 O O32 1 0.25000000 0.21427900 0.38136400 1 O O33 1 0.45642800 0.28426800 0.56700100 1 O O34 1 0.06374200 0.42910600 0.33490500 1 O O35 1 0.43625800 0.92910600 0.16509500 1 O O36 1 0.52877300 0.14825600 0.35184100 1 O O37 1 0.56374200 0.57089400 0.66509500 1 O O38 1 0.75000000 0.28572100 0.88136400 1 O O39 1 0.04357200 0.28426800 0.56700100 1 O O40 1 0.56374200 0.07089400 0.83490500 1 O O41 1 0.75000000 0.00153800 0.18989900 1 O O42 1 0.93625800 0.57089400 0.66509500 1 O O43 1 0.45642800 0.78426800 0.93299900 1 O O44 1 0.25000000 0.99846200 0.81010100 1 O O45 1 0.04357200 0.78426800 0.93299900 1 O O46 1 0.43625800 0.42910600 0.33490500 1 O O47 1 0.95642800 0.71573200 0.43299900 1 O O48 1 0.47122700 0.85174400 0.64815900 1 O O49 1 0.52877300 0.64825600 0.14815900 1 O O50 1 0.25000000 0.49846200 0.68989900 1 O O51 1 0.54357200 0.71573200 0.43299900 1 " 561123,mp-561123,False,0.22548962910710912,-3.28144875017857,2004,"# generated using pymatgen data_U2AuF11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.56080974 _cell_length_b 8.56080974 _cell_length_c 8.56080974 _cell_angle_alpha 97.96350333 _cell_angle_beta 97.96350333 _cell_angle_gamma 136.29571132 _symmetry_Int_Tables_number 1 _chemical_formula_structural U2AuF11 _chemical_formula_sum 'U4 Au2 F22' _cell_volume 402.34598156 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.64452600 0.14452600 0.78905200 1 U U1 1 0.85547400 0.64452600 0.50000000 1 U U2 1 0.14452600 0.35547400 0.50000000 1 U U3 1 0.35547400 0.85547400 0.21094800 1 Au Au4 1 0.50000000 0.50000000 0.00000000 1 Au Au5 1 0.00000000 0.00000000 0.00000000 1 F F6 1 0.42830400 0.75000000 0.67830400 1 F F7 1 0.66935300 0.59735000 0.26670300 1 F F8 1 0.33064700 0.40265000 0.73329700 1 F F9 1 0.00000000 0.50000000 0.50000000 1 F F10 1 0.07169600 0.75000000 0.32169600 1 F F11 1 0.40265000 0.66935300 0.07200300 1 F F12 1 0.90265000 0.83064700 0.73329700 1 F F13 1 0.57169600 0.25000000 0.32169600 1 F F14 1 0.09735000 0.16935300 0.26670300 1 F F15 1 0.83064700 0.09735000 0.92799700 1 F F16 1 0.25000000 0.57169600 0.32169600 1 F F17 1 0.92830400 0.25000000 0.67830400 1 F F18 1 0.25000000 0.92830400 0.67830400 1 F F19 1 0.00000000 0.00000000 0.50000000 1 F F20 1 0.50000000 0.50000000 0.50000000 1 F F21 1 0.75000000 0.42830400 0.67830400 1 F F22 1 0.16935300 0.90265000 0.07200300 1 F F23 1 0.50000000 0.00000000 0.00000000 1 F F24 1 0.75000000 0.07169600 0.32169600 1 F F25 1 0.59735000 0.33064700 0.92799700 1 F F26 1 0.50000000 0.00000000 0.50000000 1 F F27 1 0.00000000 0.50000000 0.00000000 1 " 1193569,mp-1193569,False,0.0,-2.5211149011607157,2004,"# generated using pymatgen data_LaSO5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.91267300 _cell_length_b 4.64216100 _cell_length_c 7.21526107 _cell_angle_alpha 68.55195932 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaSO5 _chemical_formula_sum 'La4 S4 O20' _cell_volume 402.55130311 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.42980200 0.15719000 0.19573500 1 La La1 1 0.07019800 0.15719000 0.69573500 1 La La2 1 0.57019800 0.84281000 0.80426500 1 La La3 1 0.92980200 0.84281000 0.30426500 1 S S4 1 0.14251300 0.39370600 0.11531200 1 S S5 1 0.35748700 0.39370600 0.61531200 1 S S6 1 0.85748700 0.60629400 0.88468800 1 S S7 1 0.64251300 0.60629400 0.38468800 1 O O8 1 0.24154000 0.23363500 0.18826400 1 O O9 1 0.25846000 0.23363500 0.68826400 1 O O10 1 0.75846000 0.76636500 0.81173600 1 O O11 1 0.74154000 0.76636500 0.31173600 1 O O12 1 0.56671600 0.26667300 0.94068800 1 O O13 1 0.93328400 0.26667300 0.44068800 1 O O14 1 0.43328400 0.73332700 0.05931200 1 O O15 1 0.06671600 0.73332700 0.55931200 1 O O16 1 0.34087800 0.68363300 0.44648400 1 O O17 1 0.15912200 0.68363300 0.94648400 1 O O18 1 0.65912200 0.31636700 0.55351600 1 O O19 1 0.84087800 0.31636700 0.05351600 1 O O20 1 0.42864800 0.18529400 0.55597400 1 O O21 1 0.07135200 0.18529400 0.05597400 1 O O22 1 0.57135200 0.81470600 0.44402600 1 O O23 1 0.92864800 0.81470600 0.94402600 1 O O24 1 0.59015100 0.54407000 0.21469400 1 O O25 1 0.90984900 0.54407000 0.71469400 1 O O26 1 0.40984900 0.45593000 0.78530600 1 O O27 1 0.09015100 0.45593000 0.28530600 1 " 553895,mp-553895,False,0.0,-2.1852419911827954,2004,"# generated using pymatgen data_SrV4(Bi3O10)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24236800 _cell_length_b 8.10277807 _cell_length_c 9.44310602 _cell_angle_alpha 106.41981695 _cell_angle_beta 93.87832196 _cell_angle_gamma 112.54415436 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrV4(Bi3O10)2 _chemical_formula_sum 'Sr1 V4 Bi6 O20' _cell_volume 481.14633180 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.00000000 0.50000000 0.00000000 1 V V1 1 0.05234900 0.77583700 0.75737100 1 V V2 1 0.65491000 0.10548100 0.74042900 1 V V3 1 0.94765100 0.22416300 0.24262900 1 V V4 1 0.34509000 0.89451900 0.25957100 1 Bi Bi5 1 0.65552500 0.37399000 0.48124800 1 Bi Bi6 1 0.42839300 0.29835400 0.07873900 1 Bi Bi7 1 0.34447500 0.62601000 0.51875200 1 Bi Bi8 1 0.20047300 0.21208500 0.67345100 1 Bi Bi9 1 0.79952700 0.78791500 0.32654900 1 Bi Bi10 1 0.57160700 0.70164600 0.92126100 1 O O11 1 0.83492200 0.97473200 0.16589800 1 O O12 1 0.52965600 0.87098700 0.37064000 1 O O13 1 0.76531300 0.31647000 0.24415800 1 O O14 1 0.37679500 0.13173500 0.31115600 1 O O15 1 0.94324200 0.70505700 0.56899500 1 O O16 1 0.05675800 0.29494300 0.43100500 1 O O17 1 0.35423100 0.80249300 0.07252500 1 O O18 1 0.64576900 0.19750700 0.92747500 1 O O19 1 0.89628700 0.25457100 0.72658700 1 O O20 1 0.55012900 0.53123000 0.36629200 1 O O21 1 0.10371300 0.74542900 0.27341300 1 O O22 1 0.44987100 0.46877000 0.63370800 1 O O23 1 0.23468700 0.68353000 0.75584200 1 O O24 1 0.66875400 0.58812500 0.10101800 1 O O25 1 0.47034400 0.12901300 0.62936000 1 O O26 1 0.33124600 0.41187500 0.89898200 1 O O27 1 0.86994500 0.66733100 0.85405500 1 O O28 1 0.62320500 0.86826500 0.68884400 1 O O29 1 0.16507800 0.02526800 0.83410200 1 O O30 1 0.13005500 0.33266900 0.14594500 1 " 543056,mp-543056,False,0.1490896739135188,-2.0433162690243902,2004,"# generated using pymatgen data_Mg7As6(HO6)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.83479100 _cell_length_b 8.44792689 _cell_length_c 9.66345483 _cell_angle_alpha 73.01181496 _cell_angle_beta 72.04127689 _cell_angle_gamma 82.56095184 _symmetry_Int_Tables_number 1 _chemical_formula_structural Mg7As6(HO6)4 _chemical_formula_sum 'Mg7 As6 H4 O24' _cell_volume 507.14484362 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mg Mg0 1 0.00000000 0.00000000 0.00000000 1 Mg Mg1 1 0.71820900 0.45594500 0.88860600 1 Mg Mg2 1 0.28179100 0.54405500 0.11139400 1 Mg Mg3 1 0.00425200 0.20691900 0.28009700 1 Mg Mg4 1 0.99574800 0.79308100 0.71990300 1 Mg Mg5 1 0.61424900 0.31384200 0.51727400 1 Mg Mg6 1 0.38575100 0.68615800 0.48272600 1 As As7 1 0.54209100 0.19929600 0.21112100 1 As As8 1 0.45790900 0.80070400 0.78887900 1 As As9 1 0.75966300 0.57886100 0.18055200 1 As As10 1 0.24033700 0.42113900 0.81944800 1 As As11 1 0.00777300 0.20430600 0.64308300 1 As As12 1 0.99222700 0.79569400 0.35691700 1 H H13 1 0.32904400 0.15731500 0.76103000 1 H H14 1 0.67095600 0.84268500 0.23897000 1 H H15 1 0.31358600 0.78961200 0.17865000 1 H H16 1 0.68641400 0.21038800 0.82135000 1 O O17 1 0.66687300 0.21734700 0.33239500 1 O O18 1 0.33312700 0.78265300 0.66760500 1 O O19 1 0.71561700 0.20429700 0.03806300 1 O O20 1 0.28438300 0.79570300 0.96193700 1 O O21 1 0.69672400 0.70379800 0.77386900 1 O O22 1 0.30327600 0.29620200 0.22613100 1 O O23 1 0.56824800 0.00287700 0.72150400 1 O O24 1 0.43175200 0.99712300 0.27849600 1 O O25 1 0.60947100 0.52457600 0.08910800 1 O O26 1 0.39052900 0.47542400 0.91089200 1 O O27 1 0.62722800 0.54468700 0.36959500 1 O O28 1 0.37277200 0.45531300 0.63040500 1 O O29 1 0.80790100 0.78768800 0.10909600 1 O O30 1 0.19209900 0.21231200 0.89090400 1 O O31 1 0.01339100 0.53760000 0.83303800 1 O O32 1 0.98660900 0.46240000 0.16696200 1 O O33 1 0.90304100 0.19871500 0.49945000 1 O O34 1 0.09695900 0.80128500 0.50055000 1 O O35 1 0.75070000 0.30678300 0.74048700 1 O O36 1 0.24930000 0.69321700 0.25951300 1 O O37 1 0.42202000 0.12645300 0.66257800 1 O O38 1 0.57798000 0.87354700 0.33742200 1 O O39 1 0.03285100 0.99281400 0.21663000 1 O O40 1 0.96714900 0.00718600 0.78337000 1 " 1198383,mp-1198383,False,0.06333099225961547,-3.221024230961538,2004,"# generated using pymatgen data_Ho2B3O8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36236100 _cell_length_b 8.89492800 _cell_length_c 12.89263200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ho2B3O8 _chemical_formula_sum 'Ho8 B12 O32' _cell_volume 500.27134269 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ho Ho0 1 0.95036100 0.03788500 0.13897800 1 Ho Ho1 1 0.54963900 0.53788500 0.36102200 1 Ho Ho2 1 0.54963900 0.96211500 0.63897800 1 Ho Ho3 1 0.95036100 0.46211500 0.86102200 1 Ho Ho4 1 0.04963900 0.96211500 0.86102200 1 Ho Ho5 1 0.45036100 0.46211500 0.63897800 1 Ho Ho6 1 0.45036100 0.03788500 0.36102200 1 Ho Ho7 1 0.04963900 0.53788500 0.13897800 1 B B8 1 0.56257500 0.75000000 0.00000000 1 B B9 1 0.93742500 0.25000000 0.50000000 1 B B10 1 0.43742500 0.25000000 0.00000000 1 B B11 1 0.06257500 0.75000000 0.50000000 1 B B12 1 0.97865700 0.80333700 0.30681900 1 B B13 1 0.52134300 0.30333700 0.19318100 1 B B14 1 0.52134300 0.19666300 0.80681900 1 B B15 1 0.97865700 0.69666300 0.69318100 1 B B16 1 0.02134300 0.19666300 0.69318100 1 B B17 1 0.47865700 0.69666300 0.80681900 1 B B18 1 0.47865700 0.80333700 0.19318100 1 B B19 1 0.02134300 0.30333700 0.30681900 1 O O20 1 0.96299100 0.96504400 0.31126100 1 O O21 1 0.53700900 0.46504400 0.18873900 1 O O22 1 0.53700900 0.03495600 0.81126100 1 O O23 1 0.96299100 0.53495600 0.68873900 1 O O24 1 0.03700900 0.03495600 0.68873900 1 O O25 1 0.46299100 0.53495600 0.81126100 1 O O26 1 0.46299100 0.96504400 0.18873900 1 O O27 1 0.03700900 0.46504400 0.31126100 1 O O28 1 0.79573100 0.74681100 0.21565600 1 O O29 1 0.70426900 0.24681100 0.28434400 1 O O30 1 0.70426900 0.25318900 0.71565600 1 O O31 1 0.79573100 0.75318900 0.78434400 1 O O32 1 0.20426900 0.25318900 0.78434400 1 O O33 1 0.29573100 0.75318900 0.71565600 1 O O34 1 0.29573100 0.74681100 0.28434400 1 O O35 1 0.20426900 0.24681100 0.21565600 1 O O36 1 0.36328800 0.76001200 0.90602700 1 O O37 1 0.13671200 0.26001200 0.59397300 1 O O38 1 0.13671200 0.23998800 0.40602700 1 O O39 1 0.36328800 0.73998800 0.09397300 1 O O40 1 0.63671200 0.23998800 0.09397300 1 O O41 1 0.86328800 0.73998800 0.40602700 1 O O42 1 0.86328800 0.76001200 0.59397300 1 O O43 1 0.63671200 0.26001200 0.90602700 1 O O44 1 0.77766500 0.62211900 0.99563300 1 O O45 1 0.72233500 0.12211900 0.50436700 1 O O46 1 0.72233500 0.37788100 0.49563300 1 O O47 1 0.77766500 0.87788100 0.00436700 1 O O48 1 0.22233500 0.37788100 0.00436700 1 O O49 1 0.27766500 0.87788100 0.49563300 1 O O50 1 0.27766500 0.62211900 0.50436700 1 O O51 1 0.22233500 0.12211900 0.99563300 1 " 567994,mp-567994,False,0.0,-0.9058572372222231,2004,"# generated using pymatgen data_Er5(NiTe)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70141010 _cell_length_b 7.70141010 _cell_length_c 14.85696500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.19019339 _symmetry_Int_Tables_number 1 _chemical_formula_structural Er5(NiTe)2 _chemical_formula_sum 'Er10 Ni4 Te4' _cell_volume 438.06040645 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.04050300 0.95949700 0.87439600 1 Er Er1 1 0.95949700 0.04050300 0.12560400 1 Er Er2 1 0.74001400 0.25998600 0.62923400 1 Er Er3 1 0.95949700 0.04050300 0.37439600 1 Er Er4 1 0.39345800 0.60654200 0.75000000 1 Er Er5 1 0.25998600 0.74001400 0.37076600 1 Er Er6 1 0.25998600 0.74001400 0.12923400 1 Er Er7 1 0.74001400 0.25998600 0.87076600 1 Er Er8 1 0.60654200 0.39345800 0.25000000 1 Er Er9 1 0.04050300 0.95949700 0.62560400 1 Ni Ni10 1 0.41364900 0.58635100 0.25000000 1 Ni Ni11 1 0.18676100 0.81323900 0.75000000 1 Ni Ni12 1 0.58635100 0.41364900 0.75000000 1 Ni Ni13 1 0.81323900 0.18676100 0.25000000 1 Te Te14 1 0.38439500 0.61560500 0.53980900 1 Te Te15 1 0.61560500 0.38439500 0.46019100 1 Te Te16 1 0.38439500 0.61560500 0.96019100 1 Te Te17 1 0.61560500 0.38439500 0.03980900 1 " 1195775,mp-1195775,False,0.0,-1.921694875416667,2004,"# generated using pymatgen data_BPH4NO4F _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.70761300 _cell_length_b 7.70761300 _cell_length_c 7.70761300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPH4NO4F _chemical_formula_sum 'B4 P4 H16 N4 O16 F4' _cell_volume 457.88846358 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.13433400 0.63433400 0.86566600 1 B B1 1 0.63433400 0.86566600 0.13433400 1 B B2 1 0.86566600 0.13433400 0.63433400 1 B B3 1 0.36566600 0.36566600 0.36566600 1 P P4 1 0.90150700 0.90150700 0.90150700 1 P P5 1 0.09849300 0.40150700 0.59849300 1 P P6 1 0.40150700 0.59849300 0.09849300 1 P P7 1 0.59849300 0.09849300 0.40150700 1 H H8 1 0.08371600 0.74975300 0.39441800 1 H H9 1 0.60558200 0.58371600 0.75024700 1 H H10 1 0.24975300 0.10558200 0.91628400 1 H H11 1 0.58371600 0.75024700 0.60558200 1 H H12 1 0.10558200 0.91628400 0.24975300 1 H H13 1 0.74975300 0.39441800 0.08371600 1 H H14 1 0.91628400 0.24975300 0.10558200 1 H H15 1 0.39441800 0.08371600 0.74975300 1 H H16 1 0.75024700 0.60558200 0.58371600 1 H H17 1 0.41628400 0.25024700 0.89441800 1 H H18 1 0.89441800 0.41628400 0.25024700 1 H H19 1 0.25024700 0.89441800 0.41628400 1 H H20 1 0.04529600 0.95470400 0.45470400 1 H H21 1 0.54529600 0.54529600 0.54529600 1 H H22 1 0.45470400 0.04529600 0.95470400 1 H H23 1 0.95470400 0.45470400 0.04529600 1 N N24 1 0.12219200 0.87780800 0.37780800 1 N N25 1 0.62219200 0.62219200 0.62219200 1 N N26 1 0.37780800 0.12219200 0.87780800 1 N N27 1 0.87780800 0.37780800 0.12219200 1 O O28 1 0.95909200 0.70706600 0.88910100 1 O O29 1 0.11089900 0.45909200 0.79293400 1 O O30 1 0.20706600 0.61089900 0.04090800 1 O O31 1 0.45909200 0.79293400 0.11089900 1 O O32 1 0.61089900 0.04090800 0.20706600 1 O O33 1 0.70706600 0.88910100 0.95909200 1 O O34 1 0.04090800 0.20706600 0.61089900 1 O O35 1 0.88910100 0.95909200 0.70706600 1 O O36 1 0.79293400 0.11089900 0.45909200 1 O O37 1 0.54090800 0.29293400 0.38910100 1 O O38 1 0.38910100 0.54090800 0.29293400 1 O O39 1 0.29293400 0.38910100 0.54090800 1 O O40 1 0.01472100 0.01472100 0.01472100 1 O O41 1 0.98527900 0.51472100 0.48527900 1 O O42 1 0.51472100 0.48527900 0.98527900 1 O O43 1 0.48527900 0.98527900 0.51472100 1 F F44 1 0.24027000 0.74027000 0.75973000 1 F F45 1 0.74027000 0.75973000 0.24027000 1 F F46 1 0.75973000 0.24027000 0.74027000 1 F F47 1 0.25973000 0.25973000 0.25973000 1 " 1193616,mp-1193616,False,0.2565377892307703,-0.43830351584615374,2004,"# generated using pymatgen data_K2PtC4(N2Cl)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.34113200 _cell_length_b 7.21300000 _cell_length_c 8.66528607 _cell_angle_alpha 73.49324316 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2PtC4(N2Cl)2 _chemical_formula_sum 'K4 Pt2 C8 N8 Cl4' _cell_volume 559.78355542 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.77869900 0.48838400 0.62406500 1 K K1 1 0.27869900 0.51161600 0.87593500 1 K K2 1 0.22130100 0.51161600 0.37593500 1 K K3 1 0.72130100 0.48838400 0.12406500 1 Pt Pt4 1 0.00000000 0.00000000 0.00000000 1 Pt Pt5 1 0.50000000 0.00000000 0.50000000 1 C C6 1 0.96003100 0.79855900 0.88421200 1 C C7 1 0.46003100 0.20144100 0.61578800 1 C C8 1 0.03996900 0.20144100 0.11578800 1 C C9 1 0.53996900 0.79855900 0.38421200 1 C C10 1 0.95009100 0.80705400 0.21198300 1 C C11 1 0.45009100 0.19294600 0.28801700 1 C C12 1 0.04990900 0.19294600 0.78801700 1 C C13 1 0.54990900 0.80705400 0.71198300 1 N N14 1 0.93831400 0.67439100 0.82504600 1 N N15 1 0.43831400 0.32560900 0.67495400 1 N N16 1 0.06168600 0.32560900 0.17495400 1 N N17 1 0.56168600 0.67439100 0.32504600 1 N N18 1 0.92332000 0.68607100 0.33062400 1 N N19 1 0.42332000 0.31392900 0.16937600 1 N N20 1 0.07668000 0.31392900 0.66937600 1 N N21 1 0.57668000 0.68607100 0.83062400 1 Cl Cl22 1 0.24060200 0.89092800 0.03536000 1 Cl Cl23 1 0.74060200 0.10907200 0.46464000 1 Cl Cl24 1 0.75939800 0.10907200 0.96464000 1 Cl Cl25 1 0.25939800 0.89092800 0.53536000 1 " 6331,mp-6331,False,0.004374055267097887,-3.1548440245977005,2004,"# generated using pymatgen data_Na2Y2B2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.29598900 _cell_length_b 10.35698100 _cell_length_c 10.67899658 _cell_angle_alpha 62.25946243 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na2Y2B2O7 _chemical_formula_sum 'Na8 Y8 B8 O28' _cell_volume 616.31469045 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.76976600 0.45113800 0.61138000 1 Na Na1 1 0.26976600 0.04886200 0.38862000 1 Na Na2 1 0.23023400 0.54886200 0.38862000 1 Na Na3 1 0.73023400 0.95113800 0.61138000 1 Na Na4 1 0.44287000 0.23978500 0.52354300 1 Na Na5 1 0.94287000 0.26021500 0.47645700 1 Na Na6 1 0.55713000 0.76021500 0.47645700 1 Na Na7 1 0.05713000 0.73978500 0.52354300 1 Y Y8 1 0.95908200 0.31717800 0.98458700 1 Y Y9 1 0.45908200 0.18282200 0.01541300 1 Y Y10 1 0.04091800 0.68282200 0.01541300 1 Y Y11 1 0.54091800 0.81717800 0.98458700 1 Y Y12 1 0.58203100 0.41423400 0.18278200 1 Y Y13 1 0.08203100 0.08576600 0.81721800 1 Y Y14 1 0.41796900 0.58576600 0.81721800 1 Y Y15 1 0.91796900 0.91423400 0.18278200 1 B B16 1 0.15320600 0.35165700 0.20760700 1 B B17 1 0.65320600 0.14834300 0.79239300 1 B B18 1 0.84679400 0.64834300 0.79239300 1 B B19 1 0.34679400 0.85165700 0.20760700 1 B B20 1 0.75302200 0.58115700 0.31493600 1 B B21 1 0.25302200 0.91884300 0.68506400 1 B B22 1 0.24697800 0.41884300 0.68506400 1 B B23 1 0.74697800 0.08115700 0.31493600 1 O O24 1 0.64811900 0.16492200 0.36686800 1 O O25 1 0.14811900 0.33507800 0.63313200 1 O O26 1 0.35188100 0.83507800 0.63313200 1 O O27 1 0.85188100 0.66492200 0.36686800 1 O O28 1 0.75621300 0.22935500 0.84946800 1 O O29 1 0.25621300 0.27064500 0.15053200 1 O O30 1 0.24378700 0.77064500 0.15053200 1 O O31 1 0.74378700 0.72935500 0.84946800 1 O O32 1 0.87603400 0.90225000 0.97489800 1 O O33 1 0.37603400 0.59775000 0.02510200 1 O O34 1 0.12396600 0.09775000 0.02510200 1 O O35 1 0.62396600 0.40225000 0.97489800 1 O O36 1 0.25290800 0.86690600 0.31517600 1 O O37 1 0.75290800 0.63309400 0.68482400 1 O O38 1 0.74709200 0.13309400 0.68482400 1 O O39 1 0.24709200 0.36690600 0.31517600 1 O O40 1 0.73695000 0.63250700 0.16671500 1 O O41 1 0.23695000 0.86749300 0.83328500 1 O O42 1 0.26305000 0.36749300 0.83328500 1 O O43 1 0.76305000 0.13250700 0.16671500 1 O O44 1 0.54157600 0.91363100 0.14876800 1 O O45 1 0.04157600 0.58636900 0.85123200 1 O O46 1 0.45842400 0.08636900 0.85123200 1 O O47 1 0.95842400 0.41363100 0.14876800 1 O O48 1 0.83148100 0.94466900 0.39772200 1 O O49 1 0.33148100 0.55533100 0.60227800 1 O O50 1 0.16851900 0.05533100 0.60227800 1 O O51 1 0.66851900 0.44466900 0.39772200 1 " 567177,mp-567177,False,0.0,-0.8994553844635416,2004,"# generated using pymatgen data_KNb(AgSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.44310925 _cell_length_b 10.44310925 _cell_length_c 8.32436300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 145.81601765 _symmetry_Int_Tables_number 1 _chemical_formula_structural KNb(AgSe2)2 _chemical_formula_sum 'K2 Nb2 Ag4 Se8' _cell_volume 510.07341630 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.46716500 0.83123800 0.25000000 1 K K1 1 0.83123800 0.46716500 0.75000000 1 Nb Nb2 1 0.77038000 0.99571000 0.75000000 1 Nb Nb3 1 0.99571000 0.77038000 0.25000000 1 Ag Ag4 1 0.91875000 0.91875000 0.50000000 1 Ag Ag5 1 0.91875000 0.91875000 0.00000000 1 Ag Ag6 1 0.26831000 0.49749400 0.75000000 1 Ag Ag7 1 0.49749400 0.26831000 0.25000000 1 Se Se8 1 0.65945100 0.63972600 0.25000000 1 Se Se9 1 0.98891100 0.22614900 0.99612600 1 Se Se10 1 0.98891100 0.22614900 0.50387400 1 Se Se11 1 0.45192300 0.88064300 0.75000000 1 Se Se12 1 0.88064300 0.45192300 0.25000000 1 Se Se13 1 0.22614900 0.98891100 0.00387400 1 Se Se14 1 0.63972600 0.65945100 0.75000000 1 Se Se15 1 0.22614900 0.98891100 0.49612600 1 " 567148,mp-567148,False,0.05022247260869417,-0.13859478586956533,2004,"# generated using pymatgen data_Cr(B3H8)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.47519202 _cell_length_b 5.88429481 _cell_length_c 8.98925294 _cell_angle_alpha 105.93312332 _cell_angle_beta 92.45341279 _cell_angle_gamma 111.62065170 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cr(B3H8)2 _chemical_formula_sum 'Cr1 B6 H16' _cell_volume 208.84660823 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cr Cr0 1 0.00000000 0.50000000 0.50000000 1 B B1 1 0.31248200 0.61189700 0.30471500 1 B B2 1 0.68751800 0.38810300 0.69528500 1 B B3 1 0.11088200 0.33562700 0.13229600 1 B B4 1 0.26596700 0.30837600 0.31287700 1 B B5 1 0.88911800 0.66437300 0.86770400 1 B B6 1 0.73403300 0.69162400 0.68712300 1 H H7 1 0.25612500 0.30858900 0.02397700 1 H H8 1 0.41035600 0.23540400 0.66873400 1 H H9 1 0.51858400 0.28431000 0.34195000 1 H H10 1 0.14194900 0.71544000 0.38286600 1 H H11 1 0.87361800 0.87077500 0.81440700 1 H H12 1 0.48141600 0.71569000 0.65805000 1 H H13 1 0.85805100 0.28456000 0.61713400 1 H H14 1 0.20190300 0.60790200 0.17138200 1 H H15 1 0.17966900 0.73822800 0.89750500 1 H H16 1 0.74387500 0.69141100 0.97602300 1 H H17 1 0.82033100 0.26177200 0.10249500 1 H H18 1 0.07335700 0.21428300 0.39920000 1 H H19 1 0.92664300 0.78571700 0.60080000 1 H H20 1 0.12638200 0.12922500 0.18559300 1 H H21 1 0.79809700 0.39209800 0.82861800 1 H H22 1 0.58964400 0.76459600 0.33126600 1 " 1195827,mp-1195827,False,0.0014549866666611067,-3.8767071683333336,2004,"# generated using pymatgen data_SrLiAlF6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.94210800 _cell_length_b 5.17292100 _cell_length_c 10.32977567 _cell_angle_alpha 89.79726352 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrLiAlF6 _chemical_formula_sum 'Sr4 Li4 Al4 F24' _cell_volume 477.81956438 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.26142900 0.24947100 0.00107600 1 Sr Sr1 1 0.76142900 0.75052900 0.49892400 1 Sr Sr2 1 0.73857100 0.75052900 0.99892400 1 Sr Sr3 1 0.23857100 0.24947100 0.50107600 1 Li Li4 1 0.91529100 0.26113000 0.75396600 1 Li Li5 1 0.41529100 0.73887000 0.74603400 1 Li Li6 1 0.08470900 0.73887000 0.24603400 1 Li Li7 1 0.58470900 0.26113000 0.25396600 1 Al Al8 1 0.91720600 0.24368200 0.25035100 1 Al Al9 1 0.41720600 0.75631800 0.24964900 1 Al Al10 1 0.08279400 0.75631800 0.74964900 1 Al Al11 1 0.58279400 0.24368200 0.75035100 1 F F12 1 0.76354700 0.13149600 0.35516200 1 F F13 1 0.26354700 0.86850400 0.14483800 1 F F14 1 0.23645300 0.86850400 0.64483800 1 F F15 1 0.73645300 0.13149600 0.85516200 1 F F16 1 0.94048300 0.52906800 0.35499200 1 F F17 1 0.44048300 0.47093200 0.14500800 1 F F18 1 0.05951700 0.47093200 0.64500800 1 F F19 1 0.55951700 0.52906800 0.85499200 1 F F20 1 0.77175800 0.39289100 0.15267700 1 F F21 1 0.27175800 0.60710900 0.34732300 1 F F22 1 0.22824200 0.60710900 0.84732300 1 F F23 1 0.72824200 0.39289100 0.65267700 1 F F24 1 0.91619600 0.95183800 0.15002400 1 F F25 1 0.41619600 0.04816200 0.34997600 1 F F26 1 0.08380400 0.04816200 0.84997600 1 F F27 1 0.58380400 0.95183800 0.65002400 1 F F28 1 0.05212600 0.06698400 0.35251700 1 F F29 1 0.55212600 0.93301600 0.14748300 1 F F30 1 0.94787400 0.93301600 0.64748300 1 F F31 1 0.44787400 0.06698400 0.85251700 1 F F32 1 0.06281000 0.39136000 0.14980900 1 F F33 1 0.56281000 0.60864000 0.35019100 1 F F34 1 0.93719000 0.60864000 0.85019100 1 F F35 1 0.43719000 0.39136000 0.64980900 1 " 568595,mp-568595,False,0.09071444863636202,-0.2870305318181814,2004,"# generated using pymatgen data_Re4Si7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.80895754 _cell_length_b 11.80895754 _cell_length_c 8.37227021 _cell_angle_alpha 87.41781667 _cell_angle_beta 87.41781667 _cell_angle_gamma 15.28956064 _symmetry_Int_Tables_number 1 _chemical_formula_structural Re4Si7 _chemical_formula_sum 'Re8 Si14' _cell_volume 307.55507202 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Re Re0 1 0.74851700 0.74851700 0.74390800 1 Re Re1 1 0.12801900 0.12801900 0.10688300 1 Re Re2 1 0.87455500 0.87455500 0.87483200 1 Re Re3 1 0.49713000 0.49713000 0.49597600 1 Re Re4 1 0.62481600 0.62481600 0.62139000 1 Re Re5 1 0.37914400 0.37914400 0.35535800 1 Re Re6 1 0.24808600 0.24808600 0.23754600 1 Re Re7 1 0.99860400 0.99860400 0.97998400 1 Si Si8 1 0.95886600 0.95886600 0.27497500 1 Si Si9 1 0.57947700 0.57947700 0.92071300 1 Si Si10 1 0.82956500 0.82956500 0.17080700 1 Si Si11 1 0.04217300 0.04217300 0.68994600 1 Si Si12 1 0.30450500 0.30450500 0.56328400 1 Si Si13 1 0.45658500 0.45658500 0.78108300 1 Si Si14 1 0.20427900 0.20427900 0.52295400 1 Si Si15 1 0.70921500 0.70921500 0.03668000 1 Si Si16 1 0.16471800 0.16471800 0.81963400 1 Si Si17 1 0.90656700 0.90656700 0.57641200 1 Si Si18 1 0.29401600 0.29401600 0.93985500 1 Si Si19 1 0.05846400 0.05846400 0.33017700 1 Si Si20 1 0.41651000 0.41651000 0.06913200 1 Si Si21 1 0.65978800 0.65978800 0.32337100 1 " 1195838,mp-1195838,False,0.10614897102941256,-1.3277533385271938,2004,"# generated using pymatgen data_CsCa(SeO4)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.06374000 _cell_length_b 8.75557400 _cell_length_c 11.96145969 _cell_angle_alpha 73.35121435 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsCa(SeO4)3 _chemical_formula_sum 'Cs2 Ca2 Se6 O24' _cell_volume 608.43008943 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25000000 0.13412300 0.72680300 1 Cs Cs1 1 0.75000000 0.86587700 0.27319700 1 Ca Ca2 1 0.25000000 0.61470800 0.85152500 1 Ca Ca3 1 0.75000000 0.38529200 0.14847500 1 Se Se4 1 0.75000000 0.42534100 0.80114200 1 Se Se5 1 0.25000000 0.57465900 0.19885800 1 Se Se6 1 0.25000000 0.78002800 0.53128500 1 Se Se7 1 0.75000000 0.21997200 0.46871500 1 Se Se8 1 0.25000000 0.18993000 0.05820200 1 Se Se9 1 0.75000000 0.81007000 0.94179800 1 O O10 1 0.75000000 0.23157100 0.80277000 1 O O11 1 0.25000000 0.76842900 0.19723000 1 O O12 1 0.25000000 0.54744000 0.06597600 1 O O13 1 0.75000000 0.45256000 0.93402400 1 O O14 1 0.98058600 0.51097900 0.73305700 1 O O15 1 0.48058600 0.48902100 0.26694300 1 O O16 1 0.01941400 0.48902100 0.26694300 1 O O17 1 0.51941400 0.51097900 0.73305700 1 O O18 1 0.75000000 0.05237000 0.58100100 1 O O19 1 0.25000000 0.94763000 0.41899900 1 O O20 1 0.25000000 0.81522000 0.66000800 1 O O21 1 0.75000000 0.18478000 0.33999200 1 O O22 1 0.97947400 0.31769500 0.48990900 1 O O23 1 0.47947400 0.68230500 0.51009100 1 O O24 1 0.02052600 0.68230500 0.51009100 1 O O25 1 0.52052600 0.31769500 0.48990900 1 O O26 1 0.25000000 0.01624500 0.01930400 1 O O27 1 0.75000000 0.98375500 0.98069600 1 O O28 1 0.25000000 0.32441300 0.92645800 1 O O29 1 0.75000000 0.67558700 0.07354200 1 O O30 1 0.02308700 0.19890300 0.13336000 1 O O31 1 0.52308700 0.80109700 0.86664000 1 O O32 1 0.97691300 0.80109700 0.86664000 1 O O33 1 0.47691300 0.19890300 0.13336000 1 " 567831,mp-567831,False,0.013769473055554204,-0.3036998991666664,2004,"# generated using pymatgen data_YbGa2Ge3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.87598771 _cell_length_b 11.87598771 _cell_length_c 10.82942500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 159.52820352 _symmetry_Int_Tables_number 1 _chemical_formula_structural YbGa2Ge3 _chemical_formula_sum 'Yb4 Ga8 Ge12' _cell_volume 534.19272011 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.01830400 0.98169600 0.63146600 1 Yb Yb1 1 0.29981400 0.70018600 0.81195000 1 Yb Yb2 1 0.98169600 0.01830400 0.13146600 1 Yb Yb3 1 0.70018600 0.29981400 0.31195000 1 Ga Ga4 1 0.15055300 0.84944700 0.75569400 1 Ga Ga5 1 0.48523200 0.51476800 0.37797600 1 Ga Ga6 1 0.11401100 0.88598900 0.12927300 1 Ga Ga7 1 0.84944700 0.15055300 0.25569400 1 Ga Ga8 1 0.88598900 0.11401100 0.62927300 1 Ga Ga9 1 0.51476800 0.48523200 0.87797600 1 Ga Ga10 1 0.74903300 0.25096700 0.99892500 1 Ga Ga11 1 0.25096700 0.74903300 0.49892500 1 Ge Ge12 1 0.41286500 0.58713500 0.96119600 1 Ge Ge13 1 0.58713500 0.41286500 0.46119600 1 Ge Ge14 1 0.42841500 0.57158500 0.72478600 1 Ge Ge15 1 0.29439700 0.70560300 0.28719900 1 Ge Ge16 1 0.07010000 0.92990000 0.90822500 1 Ge Ge17 1 0.70560300 0.29439700 0.78719900 1 Ge Ge18 1 0.57158500 0.42841500 0.22478600 1 Ge Ge19 1 0.22256400 0.77743600 0.10799900 1 Ge Ge20 1 0.77743600 0.22256400 0.60799900 1 Ge Ge21 1 0.14145800 0.85854200 0.52311900 1 Ge Ge22 1 0.85854200 0.14145800 0.02311900 1 Ge Ge23 1 0.92990000 0.07010000 0.40822500 1 " 1198353,mp-1198353,False,1.1446765234150726,-0.1463262823574556,2004,"# generated using pymatgen data_Li2C3SN6O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.62715959 _cell_length_b 9.62715959 _cell_length_c 8.05582206 _cell_angle_alpha 70.38681240 _cell_angle_beta 70.38681240 _cell_angle_gamma 55.67901987 _symmetry_Int_Tables_number 1 _chemical_formula_structural Li2C3SN6O7 _chemical_formula_sum 'Li4 C6 S2 N12 O14' _cell_volume 570.48090076 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.23431300 0.61427800 0.67031400 1 Li Li1 1 0.38572200 0.76568700 0.82968600 1 Li Li2 1 0.76568700 0.38572200 0.32968600 1 Li Li3 1 0.61427800 0.23431300 0.17031400 1 C C4 1 0.41969600 0.09437500 0.75538800 1 C C5 1 0.90562500 0.58030400 0.74461200 1 C C6 1 0.58030400 0.90562500 0.24461200 1 C C7 1 0.09437500 0.41969600 0.25538800 1 C C8 1 0.03545800 0.96454200 0.75000000 1 C C9 1 0.96454200 0.03545800 0.25000000 1 S S10 1 0.60800900 0.39199100 0.75000000 1 S S11 1 0.39199100 0.60800900 0.25000000 1 N N12 1 0.33816100 0.17053800 0.89496000 1 N N13 1 0.82946200 0.66183900 0.60504000 1 N N14 1 0.66183900 0.82946200 0.10504000 1 N N15 1 0.17053800 0.33816100 0.39496000 1 N N16 1 0.52235100 0.13286100 0.61562200 1 N N17 1 0.86713900 0.47764900 0.88437800 1 N N18 1 0.47764900 0.86713900 0.38437800 1 N N19 1 0.13286100 0.52235100 0.11562200 1 N N20 1 0.90138400 0.97291600 0.71558000 1 N N21 1 0.02708400 0.09861600 0.78442000 1 N N22 1 0.09861600 0.02708400 0.28442000 1 N N23 1 0.97291600 0.90138400 0.21558000 1 O O24 1 0.67754800 0.26939200 0.91136600 1 O O25 1 0.73060800 0.32245200 0.58863400 1 O O26 1 0.32245200 0.73060800 0.08863400 1 O O27 1 0.26939200 0.67754800 0.41136600 1 O O28 1 0.58257500 0.56214000 0.74281200 1 O O29 1 0.43786000 0.41742500 0.75718800 1 O O30 1 0.41742500 0.43786000 0.25718800 1 O O31 1 0.56214000 0.58257500 0.24281200 1 O O32 1 0.40008300 0.97119300 0.75434400 1 O O33 1 0.02880700 0.59991700 0.74565600 1 O O34 1 0.59991700 0.02880700 0.24565600 1 O O35 1 0.97119300 0.40008300 0.25434400 1 O O36 1 0.17989000 0.82011000 0.75000000 1 O O37 1 0.82011000 0.17989000 0.25000000 1 " 510306,mp-510306,False,0.0,-0.7451776702777779,2004,"# generated using pymatgen data_Sc2CrB6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.37145200 _cell_length_b 8.90138400 _cell_length_c 11.17071500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sc2CrB6 _chemical_formula_sum 'Sc8 Cr4 B24' _cell_volume 335.23973547 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sc Sc0 1 0.00000000 0.82331100 0.08546200 1 Sc Sc1 1 0.00000000 0.17668900 0.91453800 1 Sc Sc2 1 0.00000000 0.32331100 0.41453800 1 Sc Sc3 1 0.00000000 0.67668900 0.58546200 1 Sc Sc4 1 0.00000000 0.44312900 0.13100300 1 Sc Sc5 1 0.00000000 0.55687100 0.86899700 1 Sc Sc6 1 0.00000000 0.94312900 0.36899700 1 Sc Sc7 1 0.00000000 0.05687100 0.63100300 1 Cr Cr8 1 0.00000000 0.14140300 0.18071500 1 Cr Cr9 1 0.00000000 0.85859700 0.81928500 1 Cr Cr10 1 0.00000000 0.64140300 0.31928500 1 Cr Cr11 1 0.00000000 0.35859700 0.68071500 1 B B12 1 0.50000000 0.05389500 0.06535100 1 B B13 1 0.50000000 0.94610500 0.93464900 1 B B14 1 0.50000000 0.55389500 0.43464900 1 B B15 1 0.50000000 0.44610500 0.56535100 1 B B16 1 0.50000000 0.25217000 0.07975200 1 B B17 1 0.50000000 0.74783000 0.92024800 1 B B18 1 0.50000000 0.75217000 0.42024800 1 B B19 1 0.50000000 0.24783000 0.57975200 1 B B20 1 0.50000000 0.29529900 0.23716800 1 B B21 1 0.50000000 0.70470100 0.76283200 1 B B22 1 0.50000000 0.79529900 0.26283200 1 B B23 1 0.50000000 0.20470100 0.73716800 1 B B24 1 0.50000000 0.13129000 0.31761000 1 B B25 1 0.50000000 0.86871000 0.68239000 1 B B26 1 0.50000000 0.63129000 0.18239000 1 B B27 1 0.50000000 0.36871000 0.81761000 1 B B28 1 0.50000000 0.48097100 0.28849200 1 B B29 1 0.50000000 0.51902900 0.71150800 1 B B30 1 0.50000000 0.98097100 0.21150800 1 B B31 1 0.50000000 0.01902900 0.78849200 1 B B32 1 0.50000000 0.09834200 0.47316900 1 B B33 1 0.50000000 0.90165800 0.52683100 1 B B34 1 0.50000000 0.59834200 0.02683100 1 B B35 1 0.50000000 0.40165800 0.97316900 1 " 31125,mp-31125,False,0.02230947727272614,-0.5102089945454534,2004,"# generated using pymatgen data_Zr2Cr4Si5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.25200448 _cell_length_b 9.25200448 _cell_length_c 9.25200448 _cell_angle_alpha 148.90647898 _cell_angle_beta 131.45159019 _cell_angle_gamma 58.78087477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr2Cr4Si5 _chemical_formula_sum 'Zr4 Cr8 Si10' _cell_volume 304.13026740 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.01939600 0.14124200 0.87815400 1 Zr Zr1 1 0.98060400 0.85875800 0.12184600 1 Zr Zr2 1 0.73691200 0.35875800 0.37815400 1 Zr Zr3 1 0.26308800 0.64124200 0.62184600 1 Cr Cr4 1 0.30893400 0.05893400 0.75000000 1 Cr Cr5 1 0.69106600 0.44106600 0.75000000 1 Cr Cr6 1 0.19145600 0.43858600 0.75286900 1 Cr Cr7 1 0.80854400 0.56141400 0.24713100 1 Cr Cr8 1 0.31428300 0.06141400 0.25286900 1 Cr Cr9 1 0.68571700 0.93858600 0.74713100 1 Cr Cr10 1 0.69106600 0.94106600 0.25000000 1 Cr Cr11 1 0.30893400 0.55893400 0.25000000 1 Si Si12 1 0.00000000 0.75000000 0.75000000 1 Si Si13 1 0.00000000 0.25000000 0.25000000 1 Si Si14 1 0.99832700 0.28911800 0.70920900 1 Si Si15 1 0.00167300 0.71088200 0.29079100 1 Si Si16 1 0.63664600 0.06397400 0.57267100 1 Si Si17 1 0.36335400 0.93602600 0.42732900 1 Si Si18 1 0.50869700 0.43602600 0.07267100 1 Si Si19 1 0.49130300 0.56397400 0.92732900 1 Si Si20 1 0.57990800 0.78911800 0.79079100 1 Si Si21 1 0.42009200 0.21088200 0.20920900 1 " 644330,mp-644330,False,0.3371136679464337,-0.18032709249999865,2004,"# generated using pymatgen data_H8C3N2O _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.68338882 _cell_length_b 7.39486532 _cell_length_c 6.70004816 _cell_angle_alpha 86.64061590 _cell_angle_beta 49.67205269 _cell_angle_gamma 43.68733141 _symmetry_Int_Tables_number 1 _chemical_formula_structural H8C3N2O _chemical_formula_sum 'H16 C6 N4 O2' _cell_volume 158.89901462 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy H H0 1 0.25902500 0.58980800 0.03120100 1 H H1 1 0.11996600 0.03120100 0.58980800 1 H H2 1 0.21879900 0.13003400 0.99097500 1 H H3 1 0.66019200 0.99097500 0.13003400 1 H H4 1 0.67551100 0.06434300 0.86515700 1 H H5 1 0.39499000 0.86515700 0.06434300 1 H H6 1 0.38484300 0.85501000 0.57448900 1 H H7 1 0.18565700 0.57448900 0.85501000 1 H H8 1 0.58496300 0.07867900 0.70325200 1 H H9 1 0.63310600 0.70325200 0.07867900 1 H H10 1 0.54674800 0.61689400 0.66503700 1 H H11 1 0.17132100 0.66503700 0.61689400 1 H H12 1 0.66501900 0.37159400 0.91403500 1 H H13 1 0.04935200 0.91403500 0.37159400 1 H H14 1 0.33596500 0.20064800 0.58498100 1 H H15 1 0.87840600 0.58498100 0.20064800 1 C C16 1 0.67727200 0.32272800 0.32272800 1 C C17 1 0.92727200 0.57272800 0.57272800 1 C C18 1 0.82315900 0.86792400 0.61226700 1 C C19 1 0.69665100 0.61226700 0.86792400 1 C C20 1 0.63773300 0.55334900 0.42684100 1 C C21 1 0.38207600 0.42684100 0.55334900 1 N N22 1 0.16668500 0.67970300 0.25691300 1 N N23 1 0.89670000 0.25691300 0.67970300 1 N N24 1 0.99308700 0.35330000 0.08331500 1 N N25 1 0.57029700 0.08331500 0.35330000 1 O O26 1 0.02723300 0.97276700 0.97276700 1 O O27 1 0.27723300 0.22276700 0.22276700 1 " 30950,mp-30950,False,0.0,-1.5607797425000007,2004,"# generated using pymatgen data_Sr3GeO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.19562300 _cell_length_b 7.20463300 _cell_length_c 10.18439800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3GeO _chemical_formula_sum 'Sr12 Ge4 O4' _cell_volume 527.97775768 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.22211400 0.77749300 0.96854400 1 Sr Sr1 1 0.27788600 0.27749300 0.53145600 1 Sr Sr2 1 0.72211400 0.72250700 0.03145600 1 Sr Sr3 1 0.77788600 0.22250700 0.46854400 1 Sr Sr4 1 0.22211400 0.77749300 0.53145600 1 Sr Sr5 1 0.27788600 0.27749300 0.96854400 1 Sr Sr6 1 0.72211400 0.72250700 0.46854400 1 Sr Sr7 1 0.77788600 0.22250700 0.03145600 1 Sr Sr8 1 0.93930300 0.49136200 0.75000000 1 Sr Sr9 1 0.56069700 0.99136200 0.75000000 1 Sr Sr10 1 0.43930300 0.00863800 0.25000000 1 Sr Sr11 1 0.06069700 0.50863800 0.25000000 1 Ge Ge12 1 0.00507200 0.02076900 0.75000000 1 Ge Ge13 1 0.49492800 0.52076900 0.75000000 1 Ge Ge14 1 0.50507200 0.47923100 0.25000000 1 Ge Ge15 1 0.99492800 0.97923100 0.25000000 1 O O16 1 0.50000000 0.00000000 0.50000000 1 O O17 1 0.00000000 0.50000000 0.00000000 1 O O18 1 0.00000000 0.50000000 0.50000000 1 O O19 1 0.50000000 0.00000000 0.00000000 1 " 30949,mp-30949,False,0.0,-1.4456261515000002,2004,"# generated using pymatgen data_Sr3SiO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15883000 _cell_length_b 7.20019700 _cell_length_c 10.15259800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3SiO _chemical_formula_sum 'Sr12 Si4 O4' _cell_volume 523.31552471 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.21796100 0.78153200 0.96596400 1 Sr Sr1 1 0.28203900 0.28153200 0.53403600 1 Sr Sr2 1 0.71796100 0.71846800 0.03403600 1 Sr Sr3 1 0.78203900 0.21846800 0.46596400 1 Sr Sr4 1 0.21796100 0.78153200 0.53403600 1 Sr Sr5 1 0.28203900 0.28153200 0.96596400 1 Sr Sr6 1 0.71796100 0.71846800 0.46596400 1 Sr Sr7 1 0.78203900 0.21846800 0.03403600 1 Sr Sr8 1 0.93488900 0.48847800 0.75000000 1 Sr Sr9 1 0.56511100 0.98847800 0.75000000 1 Sr Sr10 1 0.43488900 0.01152200 0.25000000 1 Sr Sr11 1 0.06511100 0.51152200 0.25000000 1 Si Si12 1 0.00708900 0.02757300 0.75000000 1 Si Si13 1 0.49291100 0.52757300 0.75000000 1 Si Si14 1 0.50708900 0.47242700 0.25000000 1 Si Si15 1 0.99291100 0.97242700 0.25000000 1 O O16 1 0.50000000 0.00000000 0.50000000 1 O O17 1 0.00000000 0.50000000 0.00000000 1 O O18 1 0.00000000 0.50000000 0.50000000 1 O O19 1 0.50000000 0.00000000 0.00000000 1 " 30948,mp-30948,False,0.011002281153848159,-1.4785536171153857,2004,"# generated using pymatgen data_Tb(IO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62533000 _cell_length_b 7.23748400 _cell_length_c 13.58456277 _cell_angle_alpha 79.68201602 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb(IO3)3 _chemical_formula_sum 'Tb4 I12 O36' _cell_volume 834.31213942 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.75478100 0.32770100 0.64646700 1 Tb Tb1 1 0.25478100 0.67229900 0.85353300 1 Tb Tb2 1 0.24521900 0.67229900 0.35353300 1 Tb Tb3 1 0.74521900 0.32770100 0.14646700 1 I I4 1 0.29490800 0.33366900 0.60961000 1 I I5 1 0.79490800 0.66633100 0.89039000 1 I I6 1 0.70509200 0.66633100 0.39039000 1 I I7 1 0.20509200 0.33366900 0.10961000 1 I I8 1 0.52035500 0.23453600 0.89015800 1 I I9 1 0.02035500 0.76546400 0.60984200 1 I I10 1 0.47964500 0.76546400 0.10984200 1 I I11 1 0.97964500 0.23453600 0.39015800 1 I I12 1 0.04415900 0.16699900 0.85658600 1 I I13 1 0.54415900 0.83300100 0.64341400 1 I I14 1 0.95584100 0.83300100 0.14341400 1 I I15 1 0.45584100 0.16699900 0.35658600 1 O O16 1 0.47429500 0.34213200 0.68111500 1 O O17 1 0.97429500 0.65786800 0.81888500 1 O O18 1 0.52570500 0.65786800 0.31888500 1 O O19 1 0.02570500 0.34213200 0.18111500 1 O O20 1 0.33580100 0.13795400 0.54513300 1 O O21 1 0.83580100 0.86204600 0.95486700 1 O O22 1 0.66419900 0.86204600 0.45486700 1 O O23 1 0.16419900 0.13795400 0.04513300 1 O O24 1 0.33091000 0.53392000 0.50963700 1 O O25 1 0.83091000 0.46608000 0.99036300 1 O O26 1 0.66909000 0.46608000 0.49036300 1 O O27 1 0.16909000 0.53392000 0.00963700 1 O O28 1 0.70821800 0.27258500 0.82425400 1 O O29 1 0.20821800 0.72741500 0.67574600 1 O O30 1 0.29178200 0.72741500 0.17574600 1 O O31 1 0.79178200 0.27258500 0.32425400 1 O O32 1 0.30848000 0.35125000 0.32296700 1 O O33 1 0.80848000 0.64875000 0.17703300 1 O O34 1 0.69152000 0.64875000 0.67703300 1 O O35 1 0.19152000 0.35125000 0.82296700 1 O O36 1 0.32511800 0.96930100 0.36186000 1 O O37 1 0.82511800 0.03069900 0.13814000 1 O O38 1 0.67488200 0.03069900 0.63814000 1 O O39 1 0.17488200 0.96930100 0.86186000 1 O O40 1 0.53301300 0.16085400 0.23145600 1 O O41 1 0.03301300 0.83914600 0.26854400 1 O O42 1 0.46698700 0.83914600 0.76854400 1 O O43 1 0.96698700 0.16085400 0.73145600 1 O O44 1 0.92200000 0.18013900 0.52096200 1 O O45 1 0.42200000 0.81986100 0.97903800 1 O O46 1 0.07800000 0.81986100 0.47903800 1 O O47 1 0.57800000 0.18013900 0.02096200 1 O O48 1 0.02833400 0.48178000 0.38595100 1 O O49 1 0.52833400 0.51822000 0.11404900 1 O O50 1 0.97166600 0.51822000 0.61404900 1 O O51 1 0.47166600 0.48178000 0.88595100 1 " 12016,mp-12016,False,0.0,-1.3765976982291666,2004,"# generated using pymatgen data_Rb2SiS3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.62519265 _cell_length_b 7.62519265 _cell_length_c 9.81283948 _cell_angle_alpha 58.60736771 _cell_angle_beta 58.60736771 _cell_angle_gamma 54.32381394 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2SiS3 _chemical_formula_sum 'Rb4 Si2 S6' _cell_volume 375.73846876 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.19179600 0.19179600 0.18604200 1 Rb Rb1 1 0.80820400 0.80820400 0.81395800 1 Rb Rb2 1 0.41707200 0.41707200 0.36649300 1 Rb Rb3 1 0.58292800 0.58292800 0.63350700 1 Si Si4 1 0.88509500 0.88509500 0.17585800 1 Si Si5 1 0.11490500 0.11490500 0.82414200 1 S S6 1 0.23383900 0.76616100 0.00000000 1 S S7 1 0.76616100 0.23383900 0.00000000 1 S S8 1 0.11217600 0.11217600 0.61367200 1 S S9 1 0.88782400 0.88782400 0.38632800 1 S S10 1 0.28596900 0.28596900 0.77954400 1 S S11 1 0.71403100 0.71403100 0.22045600 1 " 11620,mp-11620,False,0.21774195833333376,-0.111713009999999,2004,"# generated using pymatgen data_ZnNi3Sb2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.14885850 _cell_length_b 4.14885850 _cell_length_c 6.35544000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000794 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNi3Sb2 _chemical_formula_sum 'Zn1 Ni3 Sb2' _cell_volume 94.74001864 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.00000000 0.00000000 0.00000000 1 Ni Ni1 1 0.00000000 0.00000000 0.50000000 1 Ni Ni2 1 0.33333300 0.66666700 0.89169600 1 Ni Ni3 1 0.66666700 0.33333300 0.10830400 1 Sb Sb4 1 0.33333300 0.66666700 0.30209700 1 Sb Sb5 1 0.66666700 0.33333300 0.69790300 1 " 30946,mp-30946,False,0.0,-0.7126445922727271,2004,"# generated using pymatgen data_Ga2PdI8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.62953771 _cell_length_b 8.62953771 _cell_length_c 8.09923066 _cell_angle_alpha 82.65723993 _cell_angle_beta 82.65723993 _cell_angle_gamma 65.77807477 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2PdI8 _chemical_formula_sum 'Ga2 Pd1 I8' _cell_volume 543.63432367 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.79015500 0.79015500 0.33873000 1 Ga Ga1 1 0.20984500 0.20984500 0.66127000 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 I I3 1 0.31177500 0.91340400 0.85151400 1 I I4 1 0.08659600 0.68822500 0.14848600 1 I I5 1 0.82805700 0.82805700 0.63395100 1 I I6 1 0.17194300 0.17194300 0.36604900 1 I I7 1 0.91340400 0.31177500 0.85151400 1 I I8 1 0.68822500 0.08659600 0.14848600 1 I I9 1 0.61929400 0.61929400 0.31125900 1 I I10 1 0.38070600 0.38070600 0.68874100 1 " 30945,mp-30945,False,0.0,-1.1012922440909092,2004,"# generated using pymatgen data_Ga2PdBr8 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.99158066 _cell_length_b 7.99158066 _cell_length_c 7.76254027 _cell_angle_alpha 82.67026659 _cell_angle_beta 82.67026659 _cell_angle_gamma 67.07249506 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2PdBr8 _chemical_formula_sum 'Ga2 Pd1 Br8' _cell_volume 451.21193904 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.21199800 0.21199800 0.66992800 1 Ga Ga1 1 0.78800200 0.78800200 0.33007200 1 Pd Pd2 1 0.00000000 0.00000000 0.00000000 1 Br Br3 1 0.69264500 0.08470500 0.15547700 1 Br Br4 1 0.08470500 0.69264500 0.15547700 1 Br Br5 1 0.30735500 0.91529500 0.84452300 1 Br Br6 1 0.62113400 0.62113400 0.28848100 1 Br Br7 1 0.91529500 0.30735500 0.84452300 1 Br Br8 1 0.18012500 0.18012500 0.38587400 1 Br Br9 1 0.81987500 0.81987500 0.61412600 1 Br Br10 1 0.37886600 0.37886600 0.71151900 1 " 31249,mp-31249,False,0.0,-2.303931344117647,2004,"# generated using pymatgen data_La2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.00425861 _cell_length_b 7.00425861 _cell_length_c 16.77704143 _cell_angle_alpha 76.57252429 _cell_angle_beta 76.57252429 _cell_angle_gamma 45.00877056 _symmetry_Int_Tables_number 1 _chemical_formula_structural La2Te4O11 _chemical_formula_sum 'La4 Te8 O22' _cell_volume 563.40335222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.13352000 0.62874300 0.53870200 1 La La1 1 0.37125700 0.86648000 0.96129800 1 La La2 1 0.86648000 0.37125700 0.46129800 1 La La3 1 0.62874300 0.13352000 0.03870200 1 Te Te4 1 0.60847900 0.15631000 0.70047100 1 Te Te5 1 0.84369000 0.39152100 0.79952900 1 Te Te6 1 0.39152100 0.84369000 0.29952900 1 Te Te7 1 0.15631000 0.60847900 0.20047100 1 Te Te8 1 0.14811900 0.58555000 0.87378000 1 Te Te9 1 0.41445000 0.85188100 0.62622000 1 Te Te10 1 0.85188100 0.41445000 0.12622000 1 Te Te11 1 0.58555000 0.14811900 0.37378000 1 O O12 1 0.85255900 0.14744100 0.75000000 1 O O13 1 0.14744100 0.85255900 0.25000000 1 O O14 1 0.19435600 0.09657600 0.82964900 1 O O15 1 0.90342400 0.80564400 0.67035100 1 O O16 1 0.80564400 0.90342400 0.17035100 1 O O17 1 0.09657600 0.19435600 0.32964900 1 O O18 1 0.61595700 0.43539600 0.89743000 1 O O19 1 0.56460400 0.38404300 0.60257000 1 O O20 1 0.38404300 0.56460400 0.10257000 1 O O21 1 0.43539600 0.61595700 0.39743000 1 O O22 1 0.04615000 0.80594600 0.95291900 1 O O23 1 0.19405400 0.95385000 0.54708100 1 O O24 1 0.67672500 0.81891900 0.37186300 1 O O25 1 0.18108100 0.32327500 0.12813700 1 O O26 1 0.32327500 0.18108100 0.62813700 1 O O27 1 0.81891900 0.67672500 0.87186300 1 O O28 1 0.25366300 0.33227300 0.44335200 1 O O29 1 0.66772700 0.74633700 0.05664800 1 O O30 1 0.74633700 0.66772700 0.55664800 1 O O31 1 0.33227300 0.25366300 0.94335200 1 O O32 1 0.80594600 0.04615000 0.45291900 1 O O33 1 0.95385000 0.19405400 0.04708100 1 " 30942,mp-30942,False,0.002264870196078128,-3.9452295973529417,2004,"# generated using pymatgen data_Ba6Mg11F34 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63137600 _cell_length_b 10.05841605 _cell_length_c 10.19167825 _cell_angle_alpha 81.70740341 _cell_angle_beta 72.48428867 _cell_angle_gamma 71.87365815 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba6Mg11F34 _chemical_formula_sum 'Ba6 Mg11 F34' _cell_volume 707.90721262 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.66818000 0.65755600 0.96861700 1 Ba Ba1 1 0.33182000 0.34244400 0.03138300 1 Ba Ba2 1 0.63711200 0.90646800 0.26854200 1 Ba Ba3 1 0.36288800 0.09353200 0.73145800 1 Ba Ba4 1 0.21597700 0.63699100 0.34291900 1 Ba Ba5 1 0.78402300 0.36300900 0.65708100 1 Mg Mg6 1 0.18881100 0.00485400 0.18513500 1 Mg Mg7 1 0.81118900 0.99514600 0.81486500 1 Mg Mg8 1 0.10634500 0.74944400 0.00967000 1 Mg Mg9 1 0.89365500 0.25055600 0.99033000 1 Mg Mg10 1 0.30395800 0.75180000 0.69910300 1 Mg Mg11 1 0.69604200 0.24820000 0.30089700 1 Mg Mg12 1 0.73242600 0.74374000 0.60766500 1 Mg Mg13 1 0.26757400 0.25626000 0.39233500 1 Mg Mg14 1 0.81870000 0.51310300 0.29118200 1 Mg Mg15 1 0.18130000 0.48689700 0.70881800 1 Mg Mg16 1 0.00000000 0.00000000 0.50000000 1 F F17 1 0.30203700 0.61989800 0.57652200 1 F F18 1 0.69796300 0.38010200 0.42347800 1 F F19 1 0.47959700 0.86114300 0.57326700 1 F F20 1 0.52040300 0.13885700 0.42673300 1 F F21 1 0.76146100 0.10189800 0.63388900 1 F F22 1 0.23853900 0.89810200 0.36611100 1 F F23 1 0.68056600 0.86396200 0.76529200 1 F F24 1 0.31943400 0.13603800 0.23470800 1 F F25 1 0.94270700 0.13660500 0.83116800 1 F F26 1 0.05729300 0.86339500 0.16883200 1 F F27 1 0.94706300 0.63007800 0.13823700 1 F F28 1 0.05293700 0.36992200 0.86176300 1 F F29 1 0.55796800 0.63160500 0.72797400 1 F F30 1 0.44203200 0.36839500 0.27202600 1 F F31 1 0.88614000 0.85361900 0.47614600 1 F F32 1 0.11386000 0.14638100 0.52385400 1 F F33 1 0.84218800 0.37330400 0.15203600 1 F F34 1 0.58195700 0.64034000 0.25424400 1 F F35 1 0.41804300 0.35966000 0.74575600 1 F F36 1 0.44326900 0.88352900 0.09873100 1 F F37 1 0.55673100 0.11647100 0.90126900 1 F F38 1 0.07588400 0.40399100 0.31434900 1 F F39 1 0.92411600 0.59600900 0.68565100 1 F F40 1 0.06242700 0.89417200 0.67358800 1 F F41 1 0.93757300 0.10582800 0.32641200 1 F F42 1 0.85831300 0.86282800 0.97279400 1 F F43 1 0.14168700 0.13717200 0.02720600 1 F F44 1 0.32672500 0.61210100 0.06641200 1 F F45 1 0.67327500 0.38789900 0.93358800 1 F F46 1 0.19777400 0.37112900 0.55835300 1 F F47 1 0.80222600 0.62887100 0.44164700 1 F F48 1 0.73478100 0.14797700 0.13525600 1 F F49 1 0.26521900 0.85202300 0.86474400 1 F F50 1 0.15781200 0.62669600 0.84796400 1 " 30940,mp-30940,False,0.0,-1.5174393295454542,2004,"# generated using pymatgen data_Cd2Te2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.54877000 _cell_length_b 8.50689615 _cell_length_c 10.13132624 _cell_angle_alpha 86.63089389 _cell_angle_beta 78.84978651 _cell_angle_gamma 77.18722932 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd2Te2O7 _chemical_formula_sum 'Cd8 Te8 O28' _cell_volume 622.33841239 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.19058300 0.34823100 0.89013200 1 Cd Cd1 1 0.80941700 0.65176900 0.10986800 1 Cd Cd2 1 0.25628000 0.49081600 0.49186500 1 Cd Cd3 1 0.74372000 0.50918400 0.50813500 1 Cd Cd4 1 0.30748900 0.62420900 0.11353700 1 Cd Cd5 1 0.69251100 0.37579100 0.88646300 1 Cd Cd6 1 0.50000000 0.00000000 0.00000000 1 Cd Cd7 1 0.00000000 0.00000000 0.00000000 1 Te Te8 1 0.04165100 0.16779700 0.64588500 1 Te Te9 1 0.95834900 0.83220300 0.35411500 1 Te Te10 1 0.11979100 0.26847500 0.23451600 1 Te Te11 1 0.88020900 0.73152500 0.76548400 1 Te Te12 1 0.55919300 0.10134100 0.65064800 1 Te Te13 1 0.44080700 0.89865900 0.34935200 1 Te Te14 1 0.62341100 0.27585200 0.22788600 1 Te Te15 1 0.37658900 0.72414800 0.77211400 1 O O16 1 0.11388800 0.80626500 0.75575200 1 O O17 1 0.88611200 0.19373500 0.24424800 1 O O18 1 0.31899200 0.84528900 0.93460700 1 O O19 1 0.68100800 0.15471100 0.06539300 1 O O20 1 0.36778500 0.53254700 0.88808400 1 O O21 1 0.63221500 0.46745300 0.11191600 1 O O22 1 0.41118900 0.93718700 0.66363100 1 O O23 1 0.58881100 0.06281300 0.33636900 1 O O24 1 0.42968000 0.61482100 0.60634700 1 O O25 1 0.57032000 0.38517900 0.39365300 1 O O26 1 0.49490000 0.18177900 0.82684600 1 O O27 1 0.50510000 0.81822100 0.17315400 1 O O28 1 0.64226800 0.66604000 0.77568300 1 O O29 1 0.35773200 0.33396000 0.22431700 1 O O30 1 0.76791500 0.71151900 0.35681300 1 O O31 1 0.23208500 0.28848100 0.64318700 1 O O32 1 0.00359600 0.81896300 0.16177400 1 O O33 1 0.99640400 0.18103700 0.83822600 1 O O34 1 0.04242300 0.35258100 0.41219600 1 O O35 1 0.95757700 0.64741900 0.58780400 1 O O36 1 0.06289500 0.46335900 0.13287000 1 O O37 1 0.93710500 0.53664100 0.86713000 1 O O38 1 0.20147400 0.69359600 0.34258700 1 O O39 1 0.79852600 0.30640400 0.65741300 1 O O40 1 0.20654500 0.15360100 0.06735600 1 O O41 1 0.79345500 0.84639900 0.93264400 1 O O42 1 0.20968600 0.05017500 0.32931400 1 O O43 1 0.79031400 0.94982500 0.67068600 1 " 558625,mp-558625,False,0.01415509891667277,-3.2645423477777773,2004,"# generated using pymatgen data_SrZr(PO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.19191200 _cell_length_b 7.85190045 _cell_length_c 8.02748201 _cell_angle_alpha 92.29732007 _cell_angle_beta 95.98959839 _cell_angle_gamma 90.33027401 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrZr(PO4)2 _chemical_formula_sum 'Sr2 Zr2 P4 O16' _cell_volume 325.18696086 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.69881700 0.52290200 0.76807200 1 Sr Sr1 1 0.30118300 0.47709800 0.23192800 1 Zr Zr2 1 0.33856200 0.97406500 0.27700400 1 Zr Zr3 1 0.66143800 0.02593500 0.72299600 1 P P4 1 0.20017800 0.78909800 0.87695300 1 P P5 1 0.21603400 0.24999400 0.62775000 1 P P6 1 0.78396600 0.75000600 0.37225000 1 P P7 1 0.79982200 0.21090200 0.12304700 1 O O8 1 0.68902000 0.91588200 0.46700600 1 O O9 1 0.31098000 0.08411800 0.53299400 1 O O10 1 0.95183100 0.83227200 0.76146900 1 O O11 1 0.04816900 0.16772800 0.23853100 1 O O12 1 0.22826400 0.91705000 0.02796800 1 O O13 1 0.77173600 0.08295000 0.97203200 1 O O14 1 0.81022300 0.39767200 0.07649600 1 O O15 1 0.06917300 0.77480100 0.33378900 1 O O16 1 0.58867800 0.75954700 0.20965800 1 O O17 1 0.41132200 0.24045300 0.79034200 1 O O18 1 0.73800500 0.58702200 0.45890400 1 O O19 1 0.93082700 0.22519900 0.66621100 1 O O20 1 0.56184100 0.18612600 0.22518000 1 O O21 1 0.26199500 0.41297800 0.54109600 1 O O22 1 0.18977700 0.60232800 0.92350400 1 O O23 1 0.43815900 0.81387400 0.77482000 1 " 31250,mp-31250,False,0.0,-2.2904667498333326,2004,"# generated using pymatgen data_BiBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.11114900 _cell_length_b 6.65164500 _cell_length_c 8.46099427 _cell_angle_alpha 70.35090968 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BiBO3 _chemical_formula_sum 'Bi4 B4 O12' _cell_volume 270.90293921 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Bi Bi0 1 0.73553500 0.74460200 0.37771600 1 Bi Bi1 1 0.23553500 0.25539800 0.12228400 1 Bi Bi2 1 0.26446500 0.25539800 0.62228400 1 Bi Bi3 1 0.76446500 0.74460200 0.87771600 1 B B4 1 0.75607100 0.21703700 0.38649100 1 B B5 1 0.25607100 0.78296300 0.11350900 1 B B6 1 0.24392900 0.78296300 0.61350900 1 B B7 1 0.74392900 0.21703700 0.88649100 1 O O8 1 0.47484400 0.24134700 0.86304900 1 O O9 1 0.97484400 0.75865300 0.63695100 1 O O10 1 0.52515600 0.75865300 0.13695100 1 O O11 1 0.02515600 0.24134700 0.36304900 1 O O12 1 0.88671400 0.08144000 0.82567000 1 O O13 1 0.38671400 0.91856000 0.67433000 1 O O14 1 0.11328600 0.91856000 0.17433000 1 O O15 1 0.61328600 0.08144000 0.32567000 1 O O16 1 0.86752800 0.34041300 0.96727200 1 O O17 1 0.36752800 0.65958700 0.53272800 1 O O18 1 0.13247200 0.65958700 0.03272800 1 O O19 1 0.63247200 0.34041300 0.46727200 1 " 30933,mp-30933,False,0.0,-0.37387565083333385,2004,"# generated using pymatgen data_ZrBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.79233261 _cell_length_b 5.79233261 _cell_length_c 14.54583000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 140.88512465 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZrBi _chemical_formula_sum 'Zr6 Bi6' _cell_volume 307.88630408 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.92897400 0.07102600 0.88989000 1 Zr Zr1 1 0.07102600 0.92897400 0.11011000 1 Zr Zr2 1 0.07102600 0.92897400 0.38989000 1 Zr Zr3 1 0.92897400 0.07102600 0.61011000 1 Zr Zr4 1 0.60767000 0.39233000 0.75000000 1 Zr Zr5 1 0.39233000 0.60767000 0.25000000 1 Bi Bi6 1 0.32211800 0.67788200 0.75000000 1 Bi Bi7 1 0.67788200 0.32211800 0.25000000 1 Bi Bi8 1 0.35869900 0.64130100 0.45040300 1 Bi Bi9 1 0.64130100 0.35869900 0.54959700 1 Bi Bi10 1 0.64130100 0.35869900 0.95040300 1 Bi Bi11 1 0.35869900 0.64130100 0.04959700 1 " 31252,mp-31252,False,0.0,-1.2718372946153844,2004,"# generated using pymatgen data_La5(AlBr)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.74835087 _cell_length_b 11.74835087 _cell_length_c 11.74835087 _cell_angle_alpha 138.47468876 _cell_angle_beta 138.47468876 _cell_angle_gamma 60.17676310 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5(AlBr)4 _chemical_formula_sum 'La10 Al8 Br8' _cell_volume 705.27816687 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25000000 0.25000000 0.00000000 1 La La1 1 0.75000000 0.75000000 0.00000000 1 La La2 1 0.72375700 0.54732000 0.50000000 1 La La3 1 0.27624300 0.45268000 0.50000000 1 La La4 1 0.95268000 0.77624300 0.50000000 1 La La5 1 0.77624300 0.27624300 0.82356300 1 La La6 1 0.45268000 0.95268000 0.17643700 1 La La7 1 0.54732000 0.04732000 0.82356300 1 La La8 1 0.22375700 0.72375700 0.17643700 1 La La9 1 0.04732000 0.22375700 0.50000000 1 Al Al10 1 0.57760400 0.36271900 0.50000000 1 Al Al11 1 0.42239600 0.63728100 0.50000000 1 Al Al12 1 0.13728100 0.92239600 0.50000000 1 Al Al13 1 0.92239600 0.42239600 0.78511500 1 Al Al14 1 0.63728100 0.13728100 0.21488500 1 Al Al15 1 0.36271900 0.86271900 0.78511500 1 Al Al16 1 0.07760400 0.57760400 0.21488500 1 Al Al17 1 0.86271900 0.07760400 0.50000000 1 Br Br18 1 0.64403900 0.85596100 0.50000000 1 Br Br19 1 0.85596100 0.35596100 0.21192100 1 Br Br20 1 0.90531300 0.90531300 0.00000000 1 Br Br21 1 0.59468700 0.59468700 0.00000000 1 Br Br22 1 0.09468700 0.09468700 0.00000000 1 Br Br23 1 0.40531300 0.40531300 0.00000000 1 Br Br24 1 0.35596100 0.14403900 0.50000000 1 Br Br25 1 0.14403900 0.64403900 0.78807900 1 " 30930,mp-30930,False,0.0,-0.955214190625,2004,"# generated using pymatgen data_AlI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.74074000 _cell_length_b 10.21099700 _cell_length_c 12.94438074 _cell_angle_alpha 71.52911475 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural AlI3 _chemical_formula_sum 'Al4 I12' _cell_volume 845.05964990 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Al Al0 1 0.00284800 0.18627100 0.95397800 1 Al Al1 1 0.50284800 0.81372900 0.54602200 1 Al Al2 1 0.99715200 0.81372900 0.04602200 1 Al Al3 1 0.49715200 0.18627100 0.45397800 1 I I4 1 0.78050300 0.31835700 0.80272800 1 I I5 1 0.28050300 0.68164300 0.69727200 1 I I6 1 0.21949700 0.68164300 0.19727200 1 I I7 1 0.71949700 0.31835700 0.30272800 1 I I8 1 0.22949300 0.31297400 0.04159800 1 I I9 1 0.72949300 0.68702600 0.45840200 1 I I10 1 0.77050700 0.68702600 0.95840200 1 I I11 1 0.27050700 0.31297400 0.54159800 1 I I12 1 0.79055000 0.00103200 0.10783600 1 I I13 1 0.29055000 0.99896800 0.39216400 1 I I14 1 0.20945000 0.99896800 0.89216400 1 I I15 1 0.70945000 0.00103200 0.60783600 1 " 30929,mp-30929,False,0.013850099807691585,-1.1633459101923074,2004,"# generated using pymatgen data_Hg4As2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.53944700 _cell_length_b 10.27488900 _cell_length_c 12.48559600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hg4As2O7 _chemical_formula_sum 'Hg16 As8 O28' _cell_volume 967.22142868 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hg Hg0 1 0.05378900 0.10463300 0.45115500 1 Hg Hg1 1 0.55378900 0.39536700 0.54884500 1 Hg Hg2 1 0.44621100 0.60463300 0.04884500 1 Hg Hg3 1 0.94621100 0.89536700 0.95115500 1 Hg Hg4 1 0.94621100 0.89536700 0.54884500 1 Hg Hg5 1 0.44621100 0.60463300 0.45115500 1 Hg Hg6 1 0.55378900 0.39536700 0.95115500 1 Hg Hg7 1 0.05378900 0.10463300 0.04884500 1 Hg Hg8 1 0.55809000 0.01013100 0.40219500 1 Hg Hg9 1 0.05809000 0.48986900 0.59780500 1 Hg Hg10 1 0.94191000 0.51013100 0.09780500 1 Hg Hg11 1 0.44191000 0.98986900 0.90219500 1 Hg Hg12 1 0.44191000 0.98986900 0.59780500 1 Hg Hg13 1 0.94191000 0.51013100 0.40219500 1 Hg Hg14 1 0.05809000 0.48986900 0.90219500 1 Hg Hg15 1 0.55809000 0.01013100 0.09780500 1 As As16 1 0.31857400 0.69676600 0.75000000 1 As As17 1 0.81857400 0.80323400 0.25000000 1 As As18 1 0.18142600 0.19676600 0.75000000 1 As As19 1 0.68142600 0.30323400 0.25000000 1 As As20 1 0.72277800 0.76193300 0.75000000 1 As As21 1 0.22277800 0.73806700 0.25000000 1 As As22 1 0.77722200 0.26193300 0.75000000 1 As As23 1 0.27722200 0.23806700 0.25000000 1 O O24 1 0.21468100 0.54536900 0.75000000 1 O O25 1 0.71468100 0.95463100 0.25000000 1 O O26 1 0.28531900 0.04536900 0.75000000 1 O O27 1 0.78531900 0.45463100 0.25000000 1 O O28 1 0.55102800 0.64188200 0.75000000 1 O O29 1 0.05102800 0.85811800 0.25000000 1 O O30 1 0.94897200 0.14188200 0.75000000 1 O O31 1 0.44897200 0.35811800 0.25000000 1 O O32 1 0.63475900 0.91478600 0.75000000 1 O O33 1 0.13475900 0.58521400 0.25000000 1 O O34 1 0.86524100 0.41478600 0.75000000 1 O O35 1 0.36524100 0.08521400 0.25000000 1 O O36 1 0.15668400 0.27095500 0.36426500 1 O O37 1 0.65668400 0.22904500 0.63573500 1 O O38 1 0.34331600 0.77095500 0.13573500 1 O O39 1 0.84331600 0.72904500 0.86426500 1 O O40 1 0.84331600 0.72904500 0.63573500 1 O O41 1 0.34331600 0.77095500 0.36426500 1 O O42 1 0.65668400 0.22904500 0.86426500 1 O O43 1 0.15668400 0.27095500 0.13573500 1 O O44 1 0.21364100 0.27186700 0.86948700 1 O O45 1 0.71364100 0.22813300 0.13051300 1 O O46 1 0.28635900 0.77186700 0.63051300 1 O O47 1 0.78635900 0.72813300 0.36948700 1 O O48 1 0.21364100 0.27186700 0.63051300 1 O O49 1 0.71364100 0.22813300 0.36948700 1 O O50 1 0.28635900 0.77186700 0.86948700 1 O O51 1 0.78635900 0.72813300 0.13051300 1 " 1201589,mp-1201589,False,0.12406434484848639,-1.3005867029394533,2004,"# generated using pymatgen data_Fe3Se3O10 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.33236000 _cell_length_b 8.33301073 _cell_length_c 8.61283187 _cell_angle_alpha 62.51336247 _cell_angle_beta 70.05119625 _cell_angle_gamma 68.91737176 _symmetry_Int_Tables_number 1 _chemical_formula_structural Fe3Se3O10 _chemical_formula_sum 'Fe6 Se6 O20' _cell_volume 483.79386927 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.47092400 0.33729200 0.70318200 1 Fe Fe1 1 0.52907600 0.66270800 0.29681800 1 Fe Fe2 1 0.63794200 0.27313100 0.10142900 1 Fe Fe3 1 0.36205800 0.72686900 0.89857100 1 Fe Fe4 1 0.00000000 0.50000000 0.00000000 1 Fe Fe5 1 0.50000000 0.00000000 0.50000000 1 Se Se6 1 0.26938500 0.43316400 0.27042500 1 Se Se7 1 0.73061500 0.56683600 0.72957500 1 Se Se8 1 0.17096200 0.17801200 0.80349100 1 Se Se9 1 0.82903800 0.82198800 0.19650900 1 Se Se10 1 0.82349600 0.20615500 0.44359700 1 Se Se11 1 0.17650400 0.79384500 0.55640300 1 O O12 1 0.19432800 0.55072300 0.07180500 1 O O13 1 0.80567200 0.44927700 0.92819500 1 O O14 1 0.65395600 0.40757000 0.46941600 1 O O15 1 0.34604400 0.59243000 0.53058400 1 O O16 1 0.71726600 0.12977600 0.35880100 1 O O17 1 0.28273400 0.87022400 0.64119900 1 O O18 1 0.38808900 0.21673600 0.26910300 1 O O19 1 0.61191100 0.78326400 0.73089700 1 O O20 1 0.35684600 0.20188400 0.62295300 1 O O21 1 0.64315400 0.79811600 0.37704700 1 O O22 1 0.22643000 0.30757700 0.88135600 1 O O23 1 0.77357000 0.69242300 0.11864400 1 O O24 1 0.21898800 0.95561100 0.95123000 1 O O25 1 0.78101200 0.04438900 0.04877000 1 O O26 1 0.60860600 0.13372000 0.79002100 1 O O27 1 0.39139400 0.86628000 0.20997900 1 O O28 1 0.97451500 0.30057700 0.26442800 1 O O29 1 0.02548500 0.69942300 0.73557200 1 O O30 1 0.45626200 0.53068500 0.17571300 1 O O31 1 0.54373800 0.46931500 0.82428700 1 " 31253,mp-31253,False,0.0,-0.4508729066666667,2004,"# generated using pymatgen data_Ga2Ir _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85871663 _cell_length_b 6.85871663 _cell_length_c 11.00719000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 146.63914696 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ga2Ir _chemical_formula_sum 'Ga12 Ir6' _cell_volume 284.74359536 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.55876100 0.44123900 0.60585300 1 Ga Ga1 1 0.44123900 0.55876100 0.39414700 1 Ga Ga2 1 0.44123900 0.55876100 0.10585300 1 Ga Ga3 1 0.55876100 0.44123900 0.89414700 1 Ga Ga4 1 0.17848800 0.82151200 0.51764200 1 Ga Ga5 1 0.82151200 0.17848800 0.48235800 1 Ga Ga6 1 0.76625400 0.23374600 0.75000000 1 Ga Ga7 1 0.23374600 0.76625400 0.25000000 1 Ga Ga8 1 0.95959500 0.04040500 0.75000000 1 Ga Ga9 1 0.04040500 0.95959500 0.25000000 1 Ga Ga10 1 0.17848800 0.82151200 0.98235800 1 Ga Ga11 1 0.82151200 0.17848800 0.01764200 1 Ir Ir12 1 0.35970500 0.64029500 0.62281400 1 Ir Ir13 1 0.64029500 0.35970500 0.37718600 1 Ir Ir14 1 0.64029500 0.35970500 0.12281400 1 Ir Ir15 1 0.35970500 0.64029500 0.87718600 1 Ir Ir16 1 0.85131600 0.14868400 0.25000000 1 Ir Ir17 1 0.14868400 0.85131600 0.75000000 1 " 4602,mp-4602,False,0.0190565122727282,-3.767139699696969,2004,"# generated using pymatgen data_Tb2Ti2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.21188388 _cell_length_b 7.21188388 _cell_length_c 7.21188388 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Ti2O7 _chemical_formula_sum 'Tb4 Ti4 O14' _cell_volume 265.23521193 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.12500000 0.12500000 0.12500000 1 Tb Tb1 1 0.62500000 0.12500000 0.12500000 1 Tb Tb2 1 0.12500000 0.12500000 0.62500000 1 Tb Tb3 1 0.12500000 0.62500000 0.12500000 1 Ti Ti4 1 0.62500000 0.62500000 0.62500000 1 Ti Ti5 1 0.12500000 0.62500000 0.62500000 1 Ti Ti6 1 0.62500000 0.62500000 0.12500000 1 Ti Ti7 1 0.62500000 0.12500000 0.62500000 1 O O8 1 0.00000000 0.00000000 0.00000000 1 O O9 1 0.25000000 0.25000000 0.25000000 1 O O10 1 0.29550000 0.29550000 0.70450000 1 O O11 1 0.54550000 0.54550000 0.95450000 1 O O12 1 0.70450000 0.29550000 0.70450000 1 O O13 1 0.70450000 0.29550000 0.29550000 1 O O14 1 0.29550000 0.70450000 0.70450000 1 O O15 1 0.29550000 0.70450000 0.29550000 1 O O16 1 0.70450000 0.70450000 0.29550000 1 O O17 1 0.95450000 0.54550000 0.54550000 1 O O18 1 0.54550000 0.95450000 0.95450000 1 O O19 1 0.95450000 0.95450000 0.54550000 1 O O20 1 0.95450000 0.54550000 0.95450000 1 O O21 1 0.54550000 0.95450000 0.54550000 1 " 31248,mp-31248,False,0.06641955731617699,-2.243296548529411,2004,"# generated using pymatgen data_Ce2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.94888258 _cell_length_b 6.94888258 _cell_length_c 16.54038612 _cell_angle_alpha 75.91416746 _cell_angle_beta 75.91416746 _cell_angle_gamma 44.98368197 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ce2Te4O11 _chemical_formula_sum 'Ce4 Te8 O22' _cell_volume 544.65526073 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ce Ce0 1 0.13453100 0.62806800 0.53779800 1 Ce Ce1 1 0.86546900 0.37193200 0.46220200 1 Ce Ce2 1 0.37193200 0.86546900 0.96220200 1 Ce Ce3 1 0.62806800 0.13453100 0.03779800 1 Te Te4 1 0.39181200 0.84831800 0.29837900 1 Te Te5 1 0.14958200 0.58999000 0.87238500 1 Te Te6 1 0.84831800 0.39181200 0.79837900 1 Te Te7 1 0.60818800 0.15168200 0.70162100 1 Te Te8 1 0.85041800 0.41001000 0.12761500 1 Te Te9 1 0.58999000 0.14958200 0.37238500 1 Te Te10 1 0.41001000 0.85041800 0.62761500 1 Te Te11 1 0.15168200 0.60818800 0.20162100 1 O O12 1 0.19196500 0.95433700 0.54552500 1 O O13 1 0.61714100 0.43623400 0.89898000 1 O O14 1 0.43623400 0.61714100 0.39898000 1 O O15 1 0.68205200 0.81687700 0.37074500 1 O O16 1 0.79775000 0.91028700 0.17043200 1 O O17 1 0.95433700 0.19196500 0.04552500 1 O O18 1 0.25159000 0.33572400 0.44298500 1 O O19 1 0.18312300 0.31794800 0.12925500 1 O O20 1 0.14254000 0.85746000 0.25000000 1 O O21 1 0.91028700 0.79775000 0.67043200 1 O O22 1 0.31794800 0.18312300 0.62925500 1 O O23 1 0.04566300 0.80803500 0.95447500 1 O O24 1 0.08971300 0.20225000 0.32956800 1 O O25 1 0.85746000 0.14254000 0.75000000 1 O O26 1 0.56376600 0.38285900 0.60102000 1 O O27 1 0.80803500 0.04566300 0.45447500 1 O O28 1 0.38285900 0.56376600 0.10102000 1 O O29 1 0.74841000 0.66427600 0.55701500 1 O O30 1 0.81687700 0.68205200 0.87074500 1 O O31 1 0.66427600 0.74841000 0.05701500 1 O O32 1 0.20225000 0.08971300 0.82956800 1 O O33 1 0.33572400 0.25159000 0.94298500 1 " 1189241,mp-1189241,False,0.010304937499999944,-0.7560186137500002,2004,"# generated using pymatgen data_GdAs2Au _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.04655659 _cell_length_b 4.04655659 _cell_length_c 20.50421900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.13890690 _symmetry_Int_Tables_number 1 _chemical_formula_structural GdAs2Au _chemical_formula_sum 'Gd4 As8 Au4' _cell_volume 335.74781195 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Gd Gd0 1 0.26279300 0.26279300 0.38276900 1 Gd Gd1 1 0.73720700 0.73720700 0.61723100 1 Gd Gd2 1 0.76279300 0.76279300 0.11723100 1 Gd Gd3 1 0.23720700 0.23720700 0.88276900 1 As As4 1 0.76303200 0.76303200 0.34532100 1 As As5 1 0.23696800 0.23696800 0.65467900 1 As As6 1 0.26303200 0.26303200 0.15467900 1 As As7 1 0.73696800 0.73696800 0.84532100 1 As As8 1 0.22725100 0.77274900 0.50000000 1 As As9 1 0.27274900 0.72725100 0.00000000 1 As As10 1 0.77274900 0.22725100 0.50000000 1 As As11 1 0.72725100 0.27274900 0.00000000 1 Au Au12 1 0.26590000 0.76590000 0.25000000 1 Au Au13 1 0.23410000 0.73410000 0.75000000 1 Au Au14 1 0.73410000 0.23410000 0.75000000 1 Au Au15 1 0.76590000 0.26590000 0.25000000 1 " 12015,mp-12015,False,0.0,-1.3532683001666665,2004,"# generated using pymatgen data_KAg2AsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.57101007 _cell_length_b 5.57101007 _cell_length_c 5.57101007 _cell_angle_alpha 114.74509158 _cell_angle_beta 114.74509158 _cell_angle_gamma 99.37155361 _symmetry_Int_Tables_number 1 _chemical_formula_structural KAg2AsO4 _chemical_formula_sum 'K1 Ag2 As1 O4' _cell_volume 130.08001773 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.50000000 0.50000000 0.00000000 1 Ag Ag1 1 0.75000000 0.25000000 0.50000000 1 Ag Ag2 1 0.25000000 0.75000000 0.50000000 1 As As3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.69442500 0.03042700 0.00000000 1 O O5 1 0.96957300 0.96957300 0.66399800 1 O O6 1 0.30557500 0.30557500 0.33600200 1 O O7 1 0.03042700 0.69442500 0.00000000 1 " 30953,mp-30953,False,0.0,-1.2375509375,2004,"# generated using pymatgen data_GaBr3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23690600 _cell_length_b 9.51865700 _cell_length_c 11.80304091 _cell_angle_alpha 71.64416727 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaBr3 _chemical_formula_sum 'Ga4 Br12' _cell_volume 665.05793542 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00366300 0.19073900 0.95376900 1 Ga Ga1 1 0.50366300 0.80926100 0.54623100 1 Ga Ga2 1 0.99633700 0.80926100 0.04623100 1 Ga Ga3 1 0.49633700 0.19073900 0.45376900 1 Br Br4 1 0.78210200 0.31928400 0.80175200 1 Br Br5 1 0.28210200 0.68071600 0.69824800 1 Br Br6 1 0.21789800 0.68071600 0.19824800 1 Br Br7 1 0.71789800 0.31928400 0.30175200 1 Br Br8 1 0.23094300 0.30927900 0.04603200 1 Br Br9 1 0.73094300 0.69072100 0.45396800 1 Br Br10 1 0.76905700 0.69072100 0.95396800 1 Br Br11 1 0.26905700 0.30927900 0.54603200 1 Br Br12 1 0.79526000 0.99975700 0.10847500 1 Br Br13 1 0.29526000 0.00024300 0.39152500 1 Br Br14 1 0.20474000 0.00024300 0.89152500 1 Br Br15 1 0.70474000 0.99975700 0.60847500 1 " 11652,mp-11652,False,0.0,-1.8436874009999997,2004,"# generated using pymatgen data_Yb3PbO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.79564300 _cell_length_b 4.79564300 _cell_length_c 4.79564300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3PbO _chemical_formula_sum 'Yb3 Pb1 O1' _cell_volume 110.29111744 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.00000000 0.50000000 1 Yb Yb1 1 0.00000000 0.50000000 0.50000000 1 Yb Yb2 1 0.50000000 0.50000000 0.00000000 1 Pb Pb3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " 31235,mp-31235,False,0.0,-0.7619470677394639,2004,"# generated using pymatgen data_BaNaBi _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74155191 _cell_length_b 8.74155191 _cell_length_c 5.16790000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999934 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaNaBi _chemical_formula_sum 'Ba3 Na3 Bi3' _cell_volume 341.99662326 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.41758700 0.00000000 0.00000000 1 Ba Ba1 1 0.58241300 0.58241300 0.00000000 1 Ba Ba2 1 0.00000000 0.41758700 0.00000000 1 Na Na3 1 0.76000700 0.00000000 0.50000000 1 Na Na4 1 0.00000000 0.76000700 0.50000000 1 Na Na5 1 0.23999300 0.23999300 0.50000000 1 Bi Bi6 1 0.00000000 0.00000000 0.00000000 1 Bi Bi7 1 0.33333300 0.66666700 0.50000000 1 Bi Bi8 1 0.66666700 0.33333300 0.50000000 1 " 11651,mp-11651,False,0.0,-1.9182731300000007,2004,"# generated using pymatgen data_Yb3SnO _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.76847500 _cell_length_b 4.76847500 _cell_length_c 4.76847500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Yb3SnO _chemical_formula_sum 'Yb3 Sn1 O1' _cell_volume 108.42727176 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Yb Yb0 1 0.50000000 0.00000000 0.50000000 1 Yb Yb1 1 0.50000000 0.50000000 0.00000000 1 Yb Yb2 1 0.00000000 0.50000000 0.50000000 1 Sn Sn3 1 0.00000000 0.00000000 0.00000000 1 O O4 1 0.50000000 0.50000000 0.50000000 1 " 31237,mp-31237,False,0.0,-2.2025099347222223,2004,"# generated using pymatgen data_CuAsF7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.38378053 _cell_length_b 7.38378053 _cell_length_c 7.38378053 _cell_angle_alpha 123.59035216 _cell_angle_beta 123.57739055 _cell_angle_gamma 83.89711630 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAsF7 _chemical_formula_sum 'Cu2 As2 F14' _cell_volume 267.57495200 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.00000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 As As2 1 0.50000000 0.00000000 0.50000000 1 As As3 1 0.00000000 0.50000000 0.50000000 1 F F4 1 0.25000000 0.09676700 0.84676700 1 F F5 1 0.75000000 0.90323300 0.15323300 1 F F6 1 0.52980800 0.27445200 0.74464400 1 F F7 1 0.97019200 0.71483500 0.74464400 1 F F8 1 0.06808800 0.35278900 0.64909200 1 F F9 1 0.43191200 0.08100500 0.28470100 1 F F10 1 0.29630400 0.64721100 0.71529900 1 F F11 1 0.20369600 0.91899500 0.35090800 1 F F12 1 0.93191200 0.64721100 0.35090800 1 F F13 1 0.56808800 0.91899500 0.71529900 1 F F14 1 0.70369600 0.35278900 0.28470100 1 F F15 1 0.79630400 0.08100500 0.64909200 1 F F16 1 0.02980800 0.28516500 0.25535600 1 F F17 1 0.47019200 0.72554800 0.25535600 1 " 11944,mp-11944,False,0.0,-0.5566613795833333,2004,"# generated using pymatgen data_LiYbGe2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.91768900 _cell_length_b 7.96165600 _cell_length_c 10.61510100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiYbGe2 _chemical_formula_sum 'Li4 Yb4 Ge8' _cell_volume 331.09871631 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.25000000 0.48930800 0.39111900 1 Li Li1 1 0.75000000 0.51069200 0.60888100 1 Li Li2 1 0.25000000 0.98930800 0.10888100 1 Li Li3 1 0.75000000 0.01069200 0.89111900 1 Yb Yb4 1 0.25000000 0.13463000 0.63667900 1 Yb Yb5 1 0.75000000 0.86537000 0.36332100 1 Yb Yb6 1 0.25000000 0.63463000 0.86332100 1 Yb Yb7 1 0.75000000 0.36537000 0.13667900 1 Ge Ge8 1 0.75000000 0.34503200 0.81985200 1 Ge Ge9 1 0.25000000 0.65496800 0.18014800 1 Ge Ge10 1 0.75000000 0.84503200 0.68014800 1 Ge Ge11 1 0.25000000 0.15496800 0.31985200 1 Ge Ge12 1 0.75000000 0.26692400 0.43952800 1 Ge Ge13 1 0.25000000 0.73307600 0.56047200 1 Ge Ge14 1 0.75000000 0.76692400 0.06047200 1 Ge Ge15 1 0.25000000 0.23307600 0.93952800 1 " 11945,mp-11945,False,0.0,-0.5561848233333334,2004,"# generated using pymatgen data_SmAl4Ni _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.10149088 _cell_length_b 8.10149088 _cell_length_c 6.60899800 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.68183334 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmAl4Ni _chemical_formula_sum 'Sm2 Al8 Ni2' _cell_volume 212.40229086 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.38527500 0.61472500 0.75000000 1 Sm Sm1 1 0.61472500 0.38527500 0.25000000 1 Al Al2 1 0.00000000 0.00000000 0.50000000 1 Al Al3 1 0.00000000 0.00000000 0.00000000 1 Al Al4 1 0.57814500 0.42185500 0.75000000 1 Al Al5 1 0.42185500 0.57814500 0.25000000 1 Al Al6 1 0.80968500 0.19031500 0.05283500 1 Al Al7 1 0.19031500 0.80968500 0.94716500 1 Al Al8 1 0.19031500 0.80968500 0.55283500 1 Al Al9 1 0.80968500 0.19031500 0.44716500 1 Ni Ni10 1 0.72547500 0.27452500 0.75000000 1 Ni Ni11 1 0.27452500 0.72547500 0.25000000 1 " 11947,mp-11947,False,0.0,-0.2531974216666666,2004,"# generated using pymatgen data_LiAlAg2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.49312478 _cell_length_b 4.49312478 _cell_length_c 4.49312478 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAlAg2 _chemical_formula_sum 'Li1 Al1 Ag2' _cell_volume 64.14021937 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.50000000 0.50000000 0.50000000 1 Al Al1 1 0.00000000 0.00000000 0.00000000 1 Ag Ag2 1 0.75000000 0.75000000 0.75000000 1 Ag Ag3 1 0.25000000 0.25000000 0.25000000 1 " 11646,mp-11646,False,0.13845781500000065,0.1088334522727285,2004,"# generated using pymatgen data_Cd(C2N3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.61966000 _cell_length_b 7.70977600 _cell_length_c 7.77460300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cd(C2N3)2 _chemical_formula_sum 'Cd2 C8 N12' _cell_volume 396.78538349 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.50000000 0.50000000 1 Cd Cd1 1 0.00000000 0.00000000 0.00000000 1 C C2 1 0.75130200 0.15161500 0.64678200 1 C C3 1 0.25130200 0.34838500 0.85321800 1 C C4 1 0.75130200 0.15161500 0.35321800 1 C C5 1 0.25130200 0.34838500 0.14678200 1 C C6 1 0.74869800 0.65161500 0.14678200 1 C C7 1 0.24869800 0.84838500 0.35321800 1 C C8 1 0.24869800 0.84838500 0.64678200 1 C C9 1 0.74869800 0.65161500 0.85321800 1 N N10 1 0.80852700 0.71578500 0.00000000 1 N N11 1 0.30852700 0.78421500 0.50000000 1 N N12 1 0.79464000 0.10302000 0.21485300 1 N N13 1 0.29464000 0.39698000 0.28514700 1 N N14 1 0.70536000 0.60302000 0.28514700 1 N N15 1 0.20536000 0.89698000 0.21485300 1 N N16 1 0.20536000 0.89698000 0.78514700 1 N N17 1 0.70536000 0.60302000 0.71485300 1 N N18 1 0.29464000 0.39698000 0.71485300 1 N N19 1 0.79464000 0.10302000 0.78514700 1 N N20 1 0.69147300 0.21578500 0.50000000 1 N N21 1 0.19147300 0.28421500 0.00000000 1 " 11643,mp-11643,False,0.0,-0.980323746066288,2004,"# generated using pymatgen data_K2Mg(PSe3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.04108700 _cell_length_b 6.58099000 _cell_length_c 9.09044794 _cell_angle_alpha 58.24992054 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Mg(PSe3)2 _chemical_formula_sum 'K4 Mg2 P4 Se12' _cell_volume 663.42034661 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.19640000 0.65491200 0.05370600 1 K K1 1 0.69640000 0.34508800 0.44629400 1 K K2 1 0.80360000 0.34508800 0.94629400 1 K K3 1 0.30360000 0.65491200 0.55370600 1 Mg Mg4 1 0.00000000 0.00000000 0.50000000 1 Mg Mg5 1 0.50000000 0.00000000 0.00000000 1 P P6 1 0.47562700 0.35297700 0.13559500 1 P P7 1 0.52437300 0.64702300 0.86440500 1 P P8 1 0.02437300 0.35297700 0.63559500 1 P P9 1 0.97562700 0.64702300 0.36440500 1 Se Se10 1 0.54662600 0.45344900 0.72958300 1 Se Se11 1 0.04662600 0.54655100 0.77041700 1 Se Se12 1 0.45337400 0.54655100 0.27041700 1 Se Se13 1 0.95337400 0.45344900 0.22958300 1 Se Se14 1 0.60091000 0.08752400 0.23315900 1 Se Se15 1 0.10091000 0.91247600 0.26684100 1 Se Se16 1 0.39909000 0.91247600 0.76684100 1 Se Se17 1 0.89909000 0.08752400 0.73315900 1 Se Se18 1 0.33836600 0.18646300 0.10014200 1 Se Se19 1 0.83836600 0.81353700 0.39985800 1 Se Se20 1 0.66163400 0.81353700 0.89985800 1 Se Se21 1 0.16163400 0.18646300 0.60014200 1 " 31238,mp-31238,False,0.0,-2.5729404315151525,2004,"# generated using pymatgen data_Ba3(SbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.27341500 _cell_length_b 9.93202425 _cell_length_c 12.37227386 _cell_angle_alpha 104.93016521 _cell_angle_beta 90.39887898 _cell_angle_gamma 108.22225148 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba3(SbO3)2 _chemical_formula_sum 'Ba9 Sb6 O18' _cell_volume 704.28416061 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.61073000 0.21195200 0.06174100 1 Ba Ba1 1 0.21769700 0.39973300 0.70252000 1 Ba Ba2 1 0.38927000 0.78804800 0.93825900 1 Ba Ba3 1 0.78230300 0.60026700 0.29748000 1 Ba Ba4 1 0.51588400 0.03697800 0.70240200 1 Ba Ba5 1 0.48411600 0.96302200 0.29759800 1 Ba Ba6 1 0.84811800 0.72246600 0.71116100 1 Ba Ba7 1 0.15188200 0.27753400 0.28883900 1 Ba Ba8 1 0.00000000 0.00000000 0.50000000 1 Sb Sb9 1 0.76363700 0.50599200 0.91774300 1 Sb Sb10 1 0.23636300 0.49400800 0.08225700 1 Sb Sb11 1 0.04488300 0.09670000 0.87524500 1 Sb Sb12 1 0.95511700 0.90330000 0.12475500 1 Sb Sb13 1 0.68298500 0.33351400 0.50794900 1 Sb Sb14 1 0.31701500 0.66648600 0.49205100 1 O O15 1 0.43818300 0.15744600 0.52046200 1 O O16 1 0.56181700 0.84255400 0.47953800 1 O O17 1 0.60367900 0.32615300 0.35309400 1 O O18 1 0.39632100 0.67384700 0.64690600 1 O O19 1 0.93617600 0.25268000 0.48615200 1 O O20 1 0.06382400 0.74732100 0.51384800 1 O O21 1 0.62887200 0.29172800 0.85138200 1 O O22 1 0.37112800 0.70827200 0.14861800 1 O O23 1 0.56304900 0.57896600 0.84137900 1 O O24 1 0.43695100 0.42103400 0.15862100 1 O O25 1 0.01132900 0.56599600 0.82227100 1 O O26 1 0.79526300 0.05039400 0.15703100 1 O O27 1 0.20473700 0.94960600 0.84296900 1 O O28 1 0.26648200 0.04114900 0.14165000 1 O O29 1 0.73351800 0.95885100 0.85835000 1 O O30 1 0.97035800 0.88624800 0.28075400 1 O O31 1 0.02964200 0.11375200 0.71924600 1 O O32 1 0.98867100 0.43400400 0.17772900 1 " 31243,mp-31243,False,0.0,-0.7865548727777778,2004,"# generated using pymatgen data_BaAs2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.77320800 _cell_length_b 6.68505800 _cell_length_c 8.21441018 _cell_angle_alpha 52.16174037 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural BaAs2 _chemical_formula_sum 'Ba6 As12' _cell_volume 553.94767540 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.22746200 0.82659800 0.82092500 1 Ba Ba1 1 0.77253800 0.82659800 0.32092500 1 Ba Ba2 1 0.08192000 0.55446700 0.45295200 1 Ba Ba3 1 0.91808000 0.55446700 0.95295200 1 Ba Ba4 1 0.42406800 0.10568100 0.25012300 1 Ba Ba5 1 0.57593200 0.10568100 0.75012300 1 As As6 1 0.42366000 0.67232700 0.15809900 1 As As7 1 0.57634000 0.67232700 0.65809900 1 As As8 1 0.60992800 0.53107600 0.21186900 1 As As9 1 0.39007200 0.53107600 0.71186900 1 As As10 1 0.34388900 0.38398700 0.50217700 1 As As11 1 0.65611100 0.38398700 0.00217700 1 As As12 1 0.98451700 0.00461000 0.99178400 1 As As13 1 0.01548300 0.00461000 0.49178400 1 As As14 1 0.84809400 0.20721100 0.46342400 1 As As15 1 0.15190600 0.20721100 0.96342400 1 As As16 1 0.84181700 0.26014400 0.74924900 1 As As17 1 0.15818300 0.26014400 0.24924900 1 " 31245,mp-31245,False,0.0,-2.30456686882353,2004,"# generated using pymatgen data_Tb2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.78003472 _cell_length_b 6.78003472 _cell_length_c 16.38412338 _cell_angle_alpha 76.06143340 _cell_angle_beta 76.06143340 _cell_angle_gamma 45.01573392 _symmetry_Int_Tables_number 1 _chemical_formula_structural Tb2Te4O11 _chemical_formula_sum 'Tb4 Te8 O22' _cell_volume 514.28313816 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.13101100 0.63101400 0.53724900 1 Tb Tb1 1 0.36898600 0.86898900 0.96275100 1 Tb Tb2 1 0.86898900 0.36898600 0.46275100 1 Tb Tb3 1 0.63101400 0.13101100 0.03724900 1 Te Te4 1 0.60047000 0.15757500 0.69818000 1 Te Te5 1 0.84242500 0.39953000 0.80182000 1 Te Te6 1 0.39953000 0.84242500 0.30182000 1 Te Te7 1 0.15757500 0.60047000 0.19818000 1 Te Te8 1 0.15356200 0.58825500 0.87496700 1 Te Te9 1 0.41174500 0.84643800 0.62503300 1 Te Te10 1 0.84643800 0.41174500 0.12503300 1 Te Te11 1 0.58825500 0.15356200 0.37496700 1 O O12 1 0.85406200 0.14593800 0.75000000 1 O O13 1 0.14593800 0.85406200 0.25000000 1 O O14 1 0.20485300 0.09237100 0.83264500 1 O O15 1 0.90762900 0.79514700 0.66735500 1 O O16 1 0.79514700 0.90762900 0.16735500 1 O O17 1 0.09237100 0.20485300 0.33264500 1 O O18 1 0.60324300 0.44505500 0.90332600 1 O O19 1 0.55494500 0.39675700 0.59667400 1 O O20 1 0.39675700 0.55494500 0.09667400 1 O O21 1 0.44505500 0.60324300 0.40332600 1 O O22 1 0.03918000 0.82164400 0.95502500 1 O O23 1 0.17835600 0.96082000 0.54497500 1 O O24 1 0.68326800 0.81070600 0.37284600 1 O O25 1 0.18929400 0.31673200 0.12715400 1 O O26 1 0.31673200 0.18929400 0.62715400 1 O O27 1 0.81070600 0.68326800 0.87284600 1 O O28 1 0.24745100 0.33661900 0.44755300 1 O O29 1 0.66338100 0.75254900 0.05244700 1 O O30 1 0.75254900 0.66338100 0.55244700 1 O O31 1 0.33661900 0.24745100 0.94755300 1 O O32 1 0.82164400 0.03918000 0.45502500 1 O O33 1 0.96082000 0.17835600 0.04497500 1 " 11634,mp-11634,False,0.0,-1.4052498546249999,2004,"# generated using pymatgen data_KSmGeSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.11327600 _cell_length_b 6.89854000 _cell_length_c 9.15959467 _cell_angle_alpha 72.32913540 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural KSmGeSe4 _chemical_formula_sum 'K2 Sm2 Ge2 Se8' _cell_volume 428.26454942 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.70756000 0.75454000 0.93764200 1 K K1 1 0.20756000 0.24546000 0.06235800 1 Sm Sm2 1 0.20306200 0.27096900 0.55116000 1 Sm Sm3 1 0.70306200 0.72903100 0.44884000 1 Ge Ge4 1 0.23701200 0.72265200 0.67369600 1 Ge Ge5 1 0.73701200 0.27734800 0.32630400 1 Se Se6 1 0.97609200 0.53295900 0.27572200 1 Se Se7 1 0.47609200 0.46704100 0.72427800 1 Se Se8 1 0.46227400 0.48604700 0.29375000 1 Se Se9 1 0.24080700 0.92591900 0.83869900 1 Se Se10 1 0.74080700 0.07408100 0.16130100 1 Se Se11 1 0.80908300 0.06598800 0.57811200 1 Se Se12 1 0.30908300 0.93401200 0.42188800 1 Se Se13 1 0.96227400 0.51395300 0.70625000 1 " 31247,mp-31247,False,0.0,-2.045256512352941,2004,"# generated using pymatgen data_Eu2Te4O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.85992002 _cell_length_b 6.85992002 _cell_length_c 16.64744272 _cell_angle_alpha 76.82128284 _cell_angle_beta 76.82128284 _cell_angle_gamma 45.45007826 _symmetry_Int_Tables_number 1 _chemical_formula_structural Eu2Te4O11 _chemical_formula_sum 'Eu4 Te8 O22' _cell_volume 540.96093866 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.12864900 0.63129500 0.53880700 1 Eu Eu1 1 0.36870500 0.87135100 0.96119300 1 Eu Eu2 1 0.87135100 0.36870500 0.46119300 1 Eu Eu3 1 0.63129500 0.12864900 0.03880700 1 Te Te4 1 0.59957500 0.16053900 0.69912800 1 Te Te5 1 0.83946100 0.40042500 0.80087200 1 Te Te6 1 0.40042500 0.83946100 0.30087200 1 Te Te7 1 0.16053900 0.59957500 0.19912800 1 Te Te8 1 0.15106100 0.58606500 0.87526100 1 Te Te9 1 0.41393500 0.84893900 0.62473900 1 Te Te10 1 0.84893900 0.41393500 0.12473900 1 Te Te11 1 0.58606500 0.15106100 0.37526100 1 O O12 1 0.85025900 0.14974100 0.75000000 1 O O13 1 0.14974100 0.85025900 0.25000000 1 O O14 1 0.19612100 0.10210400 0.83027900 1 O O15 1 0.89789600 0.80387900 0.66972100 1 O O16 1 0.80387900 0.89789600 0.16972100 1 O O17 1 0.10210400 0.19612100 0.33027900 1 O O18 1 0.60181900 0.44584000 0.89757800 1 O O19 1 0.55416000 0.39818100 0.60242200 1 O O20 1 0.39818100 0.55416000 0.10242200 1 O O21 1 0.44584000 0.60181900 0.39757800 1 O O22 1 0.03797100 0.82060100 0.95187300 1 O O23 1 0.17939900 0.96202900 0.54812700 1 O O24 1 0.67747900 0.81439500 0.37175900 1 O O25 1 0.18560500 0.32252100 0.12824100 1 O O26 1 0.32252100 0.18560500 0.62824100 1 O O27 1 0.81439500 0.67747900 0.87175900 1 O O28 1 0.25630300 0.32784700 0.44723900 1 O O29 1 0.67215300 0.74369700 0.05276100 1 O O30 1 0.74369700 0.67215300 0.55276100 1 O O31 1 0.32784700 0.25630300 0.94723900 1 O O32 1 0.82060100 0.03797100 0.45187300 1 O O33 1 0.96202900 0.17939900 0.04812700 1 " 558500,mp-558500,False,0.0,-0.8938177379814812,2004,"# generated using pymatgen data_K2Ag2GeS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.65172276 _cell_length_b 11.13340135 _cell_length_c 7.53179542 _cell_angle_alpha 82.93945297 _cell_angle_beta 60.84650873 _cell_angle_gamma 36.21403830 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ag2GeS4 _chemical_formula_sum 'K4 Ag4 Ge2 S8' _cell_volume 466.37250732 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.31290300 0.31290300 0.68709700 1 K K1 1 0.68709700 0.68709700 0.31290300 1 K K2 1 0.56290300 0.56290300 0.93709700 1 K K3 1 0.93709700 0.93709700 0.56290300 1 Ag Ag4 1 0.17523400 0.17523400 0.32476600 1 Ag Ag5 1 0.92523400 0.92523400 0.07476600 1 Ag Ag6 1 0.07476600 0.07476600 0.92523400 1 Ag Ag7 1 0.32476600 0.32476600 0.17523400 1 Ge Ge8 1 0.50000000 0.50000000 0.50000000 1 Ge Ge9 1 0.75000000 0.75000000 0.75000000 1 S S10 1 0.90201100 0.71928800 0.39568000 1 S S11 1 0.98302200 0.39568000 0.71928800 1 S S12 1 0.53071200 0.34798900 0.26697800 1 S S13 1 0.39568000 0.98302200 0.90201100 1 S S14 1 0.26697800 0.85432000 0.53071200 1 S S15 1 0.71928800 0.90201100 0.98302200 1 S S16 1 0.85432000 0.26697800 0.34798900 1 S S17 1 0.34798900 0.53071200 0.85432000 1 " 11625,mp-11625,False,0.0,-2.8952916470000005,2004,"# generated using pymatgen data_KCa(PO3)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.92176137 _cell_length_b 6.92176137 _cell_length_c 10.49772100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999395 _symmetry_Int_Tables_number 1 _chemical_formula_structural KCa(PO3)3 _chemical_formula_sum 'K2 Ca2 P6 O18' _cell_volume 435.57097248 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.66666700 0.33333300 0.50000000 1 K K1 1 0.66666700 0.33333300 0.00000000 1 Ca Ca2 1 0.33333300 0.66666700 0.50000000 1 Ca Ca3 1 0.33333300 0.66666700 0.00000000 1 P P4 1 0.73201200 0.77132600 0.25000000 1 P P5 1 0.22867400 0.96068600 0.25000000 1 P P6 1 0.03931400 0.26798800 0.25000000 1 P P7 1 0.03931400 0.77132600 0.75000000 1 P P8 1 0.22867400 0.26798800 0.75000000 1 P P9 1 0.73201200 0.96068600 0.75000000 1 O O10 1 0.05343800 0.38554200 0.37273100 1 O O11 1 0.61445800 0.94656200 0.62726900 1 O O12 1 0.61445800 0.66789600 0.37273100 1 O O13 1 0.33210400 0.94656200 0.37273100 1 O O14 1 0.61445800 0.66789600 0.12726900 1 O O15 1 0.33210400 0.94656200 0.12726900 1 O O16 1 0.05343800 0.38554200 0.12726900 1 O O17 1 0.33210400 0.38554200 0.87273100 1 O O18 1 0.05343800 0.66789600 0.87273100 1 O O19 1 0.05343800 0.66789600 0.62726900 1 O O20 1 0.80725200 0.77408000 0.75000000 1 O O21 1 0.96682700 0.19274800 0.75000000 1 O O22 1 0.22592000 0.03317300 0.75000000 1 O O23 1 0.22592000 0.19274800 0.25000000 1 O O24 1 0.96682700 0.77408000 0.25000000 1 O O25 1 0.80725200 0.03317300 0.25000000 1 O O26 1 0.61445800 0.94656200 0.87273100 1 O O27 1 0.33210400 0.38554200 0.62726900 1 " 11621,mp-11621,False,0.0,-0.2955355966666667,2004,"# generated using pymatgen data_ZnNiSb _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.20491088 _cell_length_b 4.20491088 _cell_length_c 4.20491088 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnNiSb _chemical_formula_sum 'Zn1 Ni1 Sb1' _cell_volume 52.57210786 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.25000000 0.25000000 0.25000000 1 Ni Ni1 1 0.00000000 0.00000000 0.00000000 1 Sb Sb2 1 0.75000000 0.75000000 0.75000000 1 " 30954,mp-30954,False,0.0,-0.7841287225000002,2004,"# generated using pymatgen data_GaI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.69352300 _cell_length_b 10.15095300 _cell_length_c 12.71164837 _cell_angle_alpha 71.85806399 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaI3 _chemical_formula_sum 'Ga4 I12' _cell_volume 820.76481831 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.00318300 0.19109800 0.95311800 1 Ga Ga1 1 0.50318300 0.80890200 0.54688200 1 Ga Ga2 1 0.99681700 0.80890200 0.04688200 1 Ga Ga3 1 0.49681700 0.19109800 0.45311800 1 I I4 1 0.77706200 0.32390800 0.79817200 1 I I5 1 0.27706200 0.67609200 0.70182800 1 I I6 1 0.22293800 0.67609200 0.20182800 1 I I7 1 0.72293800 0.32390800 0.29817200 1 I I8 1 0.23340300 0.31823300 0.04468500 1 I I9 1 0.73340300 0.68176700 0.45531500 1 I I10 1 0.76659700 0.68176700 0.95531500 1 I I11 1 0.26659700 0.31823300 0.54468500 1 I I12 1 0.78881700 0.00110000 0.11027400 1 I I13 1 0.28881700 0.99890000 0.38972600 1 I I14 1 0.21118300 0.99890000 0.88972600 1 I I15 1 0.71118300 0.00110000 0.61027400 1 " 1189352,mp-1189352,False,0.037366150972221845,-1.177197089444444,2004,"# generated using pymatgen data_ZnCu3H6(ClO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.15771648 _cell_length_b 6.15771648 _cell_length_c 6.15771611 _cell_angle_alpha 69.08901542 _cell_angle_beta 69.08901542 _cell_angle_gamma 69.08901429 _symmetry_Int_Tables_number 1 _chemical_formula_structural ZnCu3H6(ClO3)2 _chemical_formula_sum 'Zn1 Cu3 H6 Cl2 O6' _cell_volume 196.56690650 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zn Zn0 1 0.50000000 0.50000000 0.50000000 1 Cu Cu1 1 0.50000000 0.50000000 0.00000000 1 Cu Cu2 1 0.50000000 0.00000000 0.50000000 1 Cu Cu3 1 0.00000000 0.50000000 0.50000000 1 H H4 1 0.17761100 0.77763300 0.77763300 1 H H5 1 0.77763300 0.77763300 0.17761100 1 H H6 1 0.77763300 0.17761100 0.77763300 1 H H7 1 0.82238900 0.22236700 0.22236700 1 H H8 1 0.22236700 0.22236700 0.82238900 1 H H9 1 0.22236700 0.82238900 0.22236700 1 Cl Cl10 1 0.81961300 0.81961300 0.81961300 1 Cl Cl11 1 0.18038700 0.18038700 0.18038700 1 O O12 1 0.35690500 0.73262300 0.73262300 1 O O13 1 0.73262300 0.73262300 0.35690500 1 O O14 1 0.73262300 0.35690500 0.73262300 1 O O15 1 0.64309500 0.26737700 0.26737700 1 O O16 1 0.26737700 0.26737700 0.64309500 1 O O17 1 0.26737700 0.64309500 0.26737700 1 " 30952,mp-30952,False,0.0,-1.5678765756250002,2004,"# generated using pymatgen data_GaCl3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.28575491 _cell_length_b 7.28575491 _cell_length_c 7.44598719 _cell_angle_alpha 59.41364946 _cell_angle_beta 59.41364946 _cell_angle_gamma 61.82675054 _symmetry_Int_Tables_number 1 _chemical_formula_structural GaCl3 _chemical_formula_sum 'Ga2 Cl6' _cell_volume 280.52780449 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ga Ga0 1 0.34474900 0.34474900 0.08430500 1 Ga Ga1 1 0.65525100 0.65525100 0.91569500 1 Cl Cl2 1 0.27874700 0.72125300 0.00000000 1 Cl Cl3 1 0.72125300 0.27874700 0.00000000 1 Cl Cl4 1 0.68943600 0.68943600 0.16491200 1 Cl Cl5 1 0.31056400 0.31056400 0.83508800 1 Cl Cl6 1 0.81309200 0.81309200 0.56936500 1 Cl Cl7 1 0.18690800 0.18690800 0.43063500 1 " 31256,mp-31256,False,0.001808777222223057,-2.5767910133333327,2004,"# generated using pymatgen data_U(SbO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15401803 _cell_length_b 7.15401803 _cell_length_c 5.37239496 _cell_angle_alpha 75.71676058 _cell_angle_beta 75.71676058 _cell_angle_gamma 32.57427212 _symmetry_Int_Tables_number 1 _chemical_formula_structural U(SbO3)2 _chemical_formula_sum 'U1 Sb2 O6' _cell_volume 143.06234254 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.50000000 0.50000000 0.50000000 1 Sb Sb1 1 0.19010000 0.19010000 0.75258500 1 Sb Sb2 1 0.80990000 0.80990000 0.24741500 1 O O3 1 0.58609200 0.58609200 0.17413700 1 O O4 1 0.41390800 0.41390800 0.82586300 1 O O5 1 0.30393300 0.30393300 0.40634300 1 O O6 1 0.93276300 0.93276300 0.37910800 1 O O7 1 0.06723700 0.06723700 0.62089200 1 O O8 1 0.69606700 0.69606700 0.59365700 1 " 558400,mp-558400,False,0.009748756583332963,-2.8901691350000003,2004,"# generated using pymatgen data_TmFeO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.07291058 _cell_length_b 6.07291058 _cell_length_c 11.75054400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000628 _symmetry_Int_Tables_number 1 _chemical_formula_structural TmFeO3 _chemical_formula_sum 'Tm6 Fe6 O18' _cell_volume 375.30327102 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tm Tm0 1 0.66666700 0.33333300 0.73244400 1 Tm Tm1 1 0.66666700 0.33333300 0.23244400 1 Tm Tm2 1 0.00000000 0.00000000 0.27582500 1 Tm Tm3 1 0.33333300 0.66666700 0.23244400 1 Tm Tm4 1 0.00000000 0.00000000 0.77582500 1 Tm Tm5 1 0.33333300 0.66666700 0.73244400 1 Fe Fe6 1 0.33388300 0.00000000 0.00067200 1 Fe Fe7 1 0.00000000 0.33388300 0.00067200 1 Fe Fe8 1 0.00000000 0.66611700 0.50067200 1 Fe Fe9 1 0.66611700 0.00000000 0.50067200 1 Fe Fe10 1 0.66611700 0.66611700 0.00067200 1 Fe Fe11 1 0.33388300 0.33388300 0.50067200 1 O O12 1 0.00000000 0.36134700 0.83631100 1 O O13 1 0.30523300 0.30523300 0.66693200 1 O O14 1 0.66666700 0.33333300 0.02312100 1 O O15 1 0.00000000 0.69476700 0.66693200 1 O O16 1 0.66666700 0.33333300 0.52312100 1 O O17 1 0.00000000 0.00000000 0.47519800 1 O O18 1 0.36134700 0.00000000 0.83631100 1 O O19 1 0.33333300 0.66666700 0.52312100 1 O O20 1 0.30523300 0.00000000 0.16693200 1 O O21 1 0.63865300 0.00000000 0.33631100 1 O O22 1 0.63865300 0.63865300 0.83631100 1 O O23 1 0.36134700 0.36134700 0.33631100 1 O O24 1 0.00000000 0.63865300 0.33631100 1 O O25 1 0.00000000 0.30523300 0.16693200 1 O O26 1 0.69476700 0.00000000 0.66693200 1 O O27 1 0.69476700 0.69476700 0.16693200 1 O O28 1 0.00000000 0.00000000 0.97519800 1 O O29 1 0.33333300 0.66666700 0.02312100 1 " 31258,mp-31258,False,0.0,-0.15072724699999895,2004,"# generated using pymatgen data_Pr2MoC2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.86343800 _cell_length_b 5.86343800 _cell_length_c 10.50958300 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pr2MoC2 _chemical_formula_sum 'Pr8 Mo4 C8' _cell_volume 361.31846702 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.80254600 0.80254600 0.65531300 1 Pr Pr1 1 0.19745400 0.19745400 0.65531300 1 Pr Pr2 1 0.80254600 0.80254600 0.34468700 1 Pr Pr3 1 0.30254600 0.69745400 0.15531300 1 Pr Pr4 1 0.69745400 0.30254600 0.15531300 1 Pr Pr5 1 0.69745400 0.30254600 0.84468700 1 Pr Pr6 1 0.30254600 0.69745400 0.84468700 1 Pr Pr7 1 0.19745400 0.19745400 0.34468700 1 Mo Mo8 1 0.17542200 0.17542200 0.00000000 1 Mo Mo9 1 0.32457800 0.67542200 0.50000000 1 Mo Mo10 1 0.67542200 0.32457800 0.50000000 1 Mo Mo11 1 0.82457800 0.82457800 0.00000000 1 C C12 1 0.50000000 0.00000000 0.00000000 1 C C13 1 0.50000000 0.00000000 0.50000000 1 C C14 1 0.00000000 0.50000000 0.50000000 1 C C15 1 0.00000000 0.50000000 0.00000000 1 C C16 1 0.00000000 0.00000000 0.85799600 1 C C17 1 0.50000000 0.50000000 0.35799600 1 C C18 1 0.50000000 0.50000000 0.64200400 1 C C19 1 0.00000000 0.00000000 0.14200400 1 " 1188970,mp-1188970,False,0.0,-0.2521956666163794,2004,"# generated using pymatgen data_Cs2CdFe(CN)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.63005128 _cell_length_b 7.63005128 _cell_length_c 7.63005128 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Cs2CdFe(CN)6 _chemical_formula_sum 'Cs2 Cd1 Fe1 C6 N6' _cell_volume 314.09959199 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.75000000 0.75000000 0.75000000 1 Cs Cs1 1 0.25000000 0.25000000 0.25000000 1 Cd Cd2 1 0.50000000 0.50000000 0.50000000 1 Fe Fe3 1 0.00000000 0.00000000 0.00000000 1 C C4 1 0.82557600 0.17442400 0.17442400 1 C C5 1 0.82557600 0.82557600 0.17442400 1 C C6 1 0.17442400 0.82557600 0.17442400 1 C C7 1 0.17442400 0.17442400 0.82557600 1 C C8 1 0.82557600 0.17442400 0.82557600 1 C C9 1 0.17442400 0.82557600 0.82557600 1 N N10 1 0.71614200 0.28385800 0.28385800 1 N N11 1 0.71614200 0.71614200 0.28385800 1 N N12 1 0.28385800 0.71614200 0.28385800 1 N N13 1 0.28385800 0.28385800 0.71614200 1 N N14 1 0.71614200 0.28385800 0.71614200 1 N N15 1 0.28385800 0.71614200 0.71614200 1 " 30914,mp-30914,False,0.029945783055555175,-0.3167610663888883,2004,"# generated using pymatgen data_UAl4Co _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.10381470 _cell_length_b 9.10381470 _cell_length_c 4.09494900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000506 _symmetry_Int_Tables_number 1 _chemical_formula_structural UAl4Co _chemical_formula_sum 'U3 Al12 Co3' _cell_volume 293.91782517 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy U U0 1 0.00000000 0.40927500 0.00000000 1 U U1 1 0.59072500 0.59072500 0.00000000 1 U U2 1 0.40927500 0.00000000 0.00000000 1 Al Al3 1 0.00000000 0.74155700 0.00000000 1 Al Al4 1 0.25844300 0.25844300 0.00000000 1 Al Al5 1 0.74155700 0.00000000 0.00000000 1 Al Al6 1 0.00000000 0.16942600 0.50000000 1 Al Al7 1 0.83057400 0.83057400 0.50000000 1 Al Al8 1 0.16942600 0.00000000 0.50000000 1 Al Al9 1 0.29700200 0.48009300 0.50000000 1 Al Al10 1 0.18309100 0.70299800 0.50000000 1 Al Al11 1 0.51990700 0.81690900 0.50000000 1 Al Al12 1 0.81690900 0.51990700 0.50000000 1 Al Al13 1 0.70299800 0.18309100 0.50000000 1 Al Al14 1 0.48009300 0.29700200 0.50000000 1 Co Co15 1 0.66666700 0.33333300 0.00000000 1 Co Co16 1 0.33333300 0.66666700 0.00000000 1 Co Co17 1 0.00000000 0.00000000 0.00000000 1 " 30913,mp-30913,False,0.09239316023437993,-0.3371680337499994,2004,"# generated using pymatgen data_ErCoSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.63964160 _cell_length_b 9.63964160 _cell_length_c 4.37733600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 154.21685496 _symmetry_Int_Tables_number 1 _chemical_formula_structural ErCoSn2 _chemical_formula_sum 'Er2 Co2 Sn4' _cell_volume 176.92418303 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Er Er0 1 0.11784400 0.88215600 0.75000000 1 Er Er1 1 0.88215600 0.11784400 0.25000000 1 Co Co2 1 0.67673600 0.32326400 0.25000000 1 Co Co3 1 0.32326400 0.67673600 0.75000000 1 Sn Sn4 1 0.74900800 0.25099200 0.75000000 1 Sn Sn5 1 0.25099200 0.74900800 0.25000000 1 Sn Sn6 1 0.54788800 0.45211200 0.25000000 1 Sn Sn7 1 0.45211200 0.54788800 0.75000000 1 " 30911,mp-30911,False,0.0607603237499994,-0.3927699412500001,2004,"# generated using pymatgen data_TbCoSn2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.42665731 _cell_length_b 9.42665731 _cell_length_c 4.46088000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 153.15085033 _symmetry_Int_Tables_number 1 _chemical_formula_structural TbCoSn2 _chemical_formula_sum 'Tb2 Co2 Sn4' _cell_volume 179.03226945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Tb Tb0 1 0.11391500 0.88608500 0.75000000 1 Tb Tb1 1 0.88608500 0.11391500 0.25000000 1 Co Co2 1 0.68003700 0.31996300 0.25000000 1 Co Co3 1 0.31996300 0.68003700 0.75000000 1 Sn Sn4 1 0.54840700 0.45159300 0.25000000 1 Sn Sn5 1 0.25168000 0.74832000 0.25000000 1 Sn Sn6 1 0.45159300 0.54840700 0.75000000 1 Sn Sn7 1 0.74832000 0.25168000 0.75000000 1 " 1188912,mp-1188912,False,0.238024105750001,-0.6864358320000001,2004,"# generated using pymatgen data_CdI2O7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.03575653 _cell_length_b 7.09916341 _cell_length_c 7.91451152 _cell_angle_alpha 110.58450031 _cell_angle_beta 100.97421075 _cell_angle_gamma 62.69721206 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdI2O7 _chemical_formula_sum 'Cd2 I4 O14' _cell_volume 328.64551429 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.66483300 0.70475600 0.37697200 1 Cd Cd1 1 0.33516700 0.29524400 0.62302800 1 I I2 1 0.82992600 0.64833100 0.83720700 1 I I3 1 0.17007400 0.35166900 0.16279300 1 I I4 1 0.81618100 0.13447200 0.35492400 1 I I5 1 0.18381900 0.86552800 0.64507600 1 O O6 1 0.12268000 0.49111000 0.87964300 1 O O7 1 0.87732000 0.50889000 0.12035700 1 O O8 1 0.77101900 0.92309500 0.00251100 1 O O9 1 0.22898100 0.07690500 0.99748900 1 O O10 1 0.86990400 0.71230800 0.64303500 1 O O11 1 0.13009600 0.28769200 0.35696500 1 O O12 1 0.90505300 0.23343300 0.59287300 1 O O13 1 0.09494700 0.76656700 0.40712700 1 O O14 1 0.60837100 0.39954100 0.32530100 1 O O15 1 0.39162900 0.60045900 0.67469900 1 O O16 1 0.61895500 0.05533100 0.40386400 1 O O17 1 0.38104500 0.94466900 0.59613600 1 O O18 1 0.40092400 0.74567200 0.13052500 1 O O19 1 0.59907600 0.25432800 0.86947500 1 " 1201229,mp-1201229,False,0.7451821322467591,-1.4197047991477272,2004,"# generated using pymatgen data_SiH2CS(OF)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.01825100 _cell_length_b 9.56246200 _cell_length_c 11.40132104 _cell_angle_alpha 69.09849088 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiH2CS(OF)3 _chemical_formula_sum 'Si4 H8 C4 S4 O12 F12' _cell_volume 714.81123220 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.45341800 0.00600400 0.09862600 1 Si Si1 1 0.95341800 0.99399600 0.40137400 1 Si Si2 1 0.54658200 0.99399600 0.90137400 1 Si Si3 1 0.04658200 0.00600400 0.59862600 1 H H4 1 0.39141500 0.86321200 0.19530600 1 H H5 1 0.89141500 0.13678800 0.30469400 1 H H6 1 0.60858500 0.13678800 0.80469400 1 H H7 1 0.10858500 0.86321200 0.69530600 1 H H8 1 0.58219700 0.09656600 0.14619500 1 H H9 1 0.08219700 0.90343400 0.35380500 1 H H10 1 0.41780300 0.90343400 0.85380500 1 H H11 1 0.91780300 0.09656600 0.64619500 1 C C12 1 0.24396500 0.39423700 0.93207200 1 C C13 1 0.74396500 0.60576300 0.56792800 1 C C14 1 0.75603500 0.60576300 0.06792800 1 C C15 1 0.25603500 0.39423700 0.43207200 1 S S16 1 0.14359000 0.20740800 0.94875100 1 S S17 1 0.64359000 0.79259200 0.55124900 1 S S18 1 0.85641000 0.79259200 0.05124900 1 S S19 1 0.35641000 0.20740800 0.44875100 1 O O20 1 0.23983800 0.10868800 0.07302300 1 O O21 1 0.73983800 0.89131200 0.42697700 1 O O22 1 0.76016200 0.89131200 0.92697700 1 O O23 1 0.26016200 0.10868800 0.57302300 1 O O24 1 0.94313700 0.21483500 0.96811500 1 O O25 1 0.44313700 0.78516500 0.53188500 1 O O26 1 0.05686300 0.78516500 0.03188500 1 O O27 1 0.55686300 0.21483500 0.46811500 1 O O28 1 0.21860800 0.17265800 0.84410100 1 O O29 1 0.71860800 0.82734200 0.65589900 1 O O30 1 0.78139200 0.82734200 0.15589900 1 O O31 1 0.28139200 0.17265800 0.34410100 1 F F32 1 0.43611900 0.38903900 0.92451200 1 F F33 1 0.93611900 0.61096100 0.57548800 1 F F34 1 0.56388100 0.61096100 0.07548800 1 F F35 1 0.06388100 0.38903900 0.42451200 1 F F36 1 0.19653100 0.43081000 0.03174600 1 F F37 1 0.69653100 0.56919000 0.46825400 1 F F38 1 0.80346900 0.56919000 0.96825400 1 F F39 1 0.30346900 0.43081000 0.53174600 1 F F40 1 0.17512700 0.49766100 0.82622900 1 F F41 1 0.67512700 0.50233900 0.67377100 1 F F42 1 0.82487300 0.50233900 0.17377100 1 F F43 1 0.32487300 0.49766100 0.32622900 1 " 1190127,mp-1190127,False,0.20754989527777745,-0.8286483574826389,2004,"# generated using pymatgen data_CdHgSeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.17583316 _cell_length_b 6.93431190 _cell_length_c 6.93431190 _cell_angle_alpha 83.25195458 _cell_angle_beta 84.25441059 _cell_angle_gamma 84.25441059 _symmetry_Int_Tables_number 1 _chemical_formula_structural CdHgSeO6 _chemical_formula_sum 'Cd2 Hg2 Se2 O12' _cell_volume 292.24892633 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cd Cd0 1 0.50000000 0.69786200 0.30213800 1 Cd Cd1 1 0.50000000 0.30213800 0.69786200 1 Hg Hg2 1 0.00000000 0.50000000 0.00000000 1 Hg Hg3 1 0.00000000 0.00000000 0.50000000 1 Se Se4 1 0.48825400 0.19970700 0.19970700 1 Se Se5 1 0.51174600 0.80029300 0.80029300 1 O O6 1 0.87002800 0.57689900 0.26729100 1 O O7 1 0.87002800 0.26729100 0.57689900 1 O O8 1 0.12997200 0.42310100 0.73270900 1 O O9 1 0.12997200 0.73270900 0.42310100 1 O O10 1 0.24059200 0.15577400 0.15577400 1 O O11 1 0.75940800 0.84422600 0.84422600 1 O O12 1 0.47178000 0.36428200 0.36428200 1 O O13 1 0.52822000 0.63571800 0.63571800 1 O O14 1 0.62880100 0.29559100 0.99607000 1 O O15 1 0.62880100 0.99607000 0.29559100 1 O O16 1 0.37119900 0.70440900 0.00393000 1 O O17 1 0.37119900 0.00393000 0.70440900 1 " 558277,mp-558277,False,0.007079009868405706,-2.542993825,2004,"# generated using pymatgen data_Ti3(BiO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 17.00772830 _cell_length_b 17.00772830 _cell_length_c 5.49599000 _cell_angle_alpha 89.91640359 _cell_angle_beta 89.91640359 _cell_angle_gamma 18.37192898 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ti3(BiO3)4 _chemical_formula_sum 'Ti6 Bi8 O24' _cell_volume 501.07461222 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ti Ti0 1 0.99731300 0.50656400 0.51921100 1 Ti Ti1 1 0.12502400 0.63164700 0.52852600 1 Ti Ti2 1 0.37267900 0.86890500 0.02389400 1 Ti Ti3 1 0.86890500 0.37267900 0.52389400 1 Ti Ti4 1 0.63164700 0.12502400 0.02852600 1 Ti Ti5 1 0.50656400 0.99731300 0.01921100 1 Bi Bi6 1 0.70013100 0.21938800 0.46038400 1 Bi Bi7 1 0.78541500 0.28795400 0.96798500 1 Bi Bi8 1 0.21938800 0.70013100 0.96038400 1 Bi Bi9 1 0.42808000 0.93792400 0.47499800 1 Bi Bi10 1 0.28795400 0.78541500 0.46798500 1 Bi Bi11 1 0.56263700 0.06983200 0.48215600 1 Bi Bi12 1 0.06983200 0.56263700 0.98215600 1 Bi Bi13 1 0.93792400 0.42808000 0.97499800 1 O O14 1 0.29982600 0.22525400 0.76832900 1 O O15 1 0.36360100 0.77412000 0.02947900 1 O O16 1 0.92800200 0.82359200 0.84746800 1 O O17 1 0.63908000 0.98106500 0.07167400 1 O O18 1 0.50101400 0.49774100 0.73706800 1 O O19 1 0.01477900 0.37438900 0.56626600 1 O O20 1 0.98106500 0.63908000 0.57167400 1 O O21 1 0.32749000 0.39419800 0.26915800 1 O O22 1 0.37438900 0.01477900 0.06626600 1 O O23 1 0.62240300 0.23920100 0.03949800 1 O O24 1 0.65795900 0.62037800 0.26921600 1 O O25 1 0.77412000 0.36360100 0.52947900 1 O O26 1 0.78940500 0.69821700 0.84614100 1 O O27 1 0.16357200 0.09178700 0.32286500 1 O O28 1 0.82359200 0.92800200 0.34746800 1 O O29 1 0.00091400 0.99732400 0.73338300 1 O O30 1 0.62037800 0.65795900 0.76921600 1 O O31 1 0.23920100 0.62240300 0.53949800 1 O O32 1 0.69821700 0.78940500 0.34614100 1 O O33 1 0.49774100 0.50101400 0.23706800 1 O O34 1 0.39419800 0.32749000 0.76915800 1 O O35 1 0.99732400 0.00091400 0.23338300 1 O O36 1 0.09178700 0.16357200 0.82286500 1 O O37 1 0.22525400 0.29982600 0.26832900 1 " 1201200,mp-1201200,False,0.03276894562678834,-1.0936260277716519,2004,"# generated using pymatgen data_MnH20C2S2(NO2)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.44438800 _cell_length_b 6.47715770 _cell_length_c 10.14355805 _cell_angle_alpha 89.63339980 _cell_angle_beta 95.97207107 _cell_angle_gamma 109.55765040 _symmetry_Int_Tables_number 1 _chemical_formula_structural MnH20C2S2(NO2)6 _chemical_formula_sum 'Mn1 H20 C2 S2 N6 O12' _cell_volume 396.62916762 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Mn Mn0 1 0.50000000 0.50000000 0.50000000 1 H H1 1 0.67583900 0.93131200 0.61201600 1 H H2 1 0.32416100 0.06868800 0.38798400 1 H H3 1 0.41402400 0.87092500 0.61125700 1 H H4 1 0.58597600 0.12907500 0.38874300 1 H H5 1 0.88300600 0.40853400 0.62847500 1 H H6 1 0.11699400 0.59146600 0.37152500 1 H H7 1 0.94581700 0.67037900 0.62228300 1 H H8 1 0.05418300 0.32962100 0.37771700 1 H H9 1 0.80833100 0.17155900 0.84385400 1 H H10 1 0.19166900 0.82844100 0.15614600 1 H H11 1 0.75966500 0.03569600 0.99374300 1 H H12 1 0.24033500 0.96430400 0.00625700 1 H H13 1 0.68302800 0.45606600 0.17126500 1 H H14 1 0.31697200 0.54393400 0.82873500 1 H H15 1 0.72420900 0.20348400 0.17930600 1 H H16 1 0.27579100 0.79651600 0.82069400 1 H H17 1 0.74648400 0.52144300 0.82824300 1 H H18 1 0.25351600 0.47855700 0.17175700 1 H H19 1 0.74671600 0.65117300 0.98187600 1 H H20 1 0.25328400 0.34882700 0.01812400 1 C C21 1 0.73051700 0.33467900 0.99425400 1 C C22 1 0.26948300 0.66532100 0.00574600 1 S S23 1 0.83830000 0.85893900 0.28369800 1 S S24 1 0.16170000 0.14106100 0.71630200 1 N N25 1 0.74641700 0.15880400 0.93354700 1 N N26 1 0.25358300 0.84119600 0.06645300 1 N N27 1 0.70145400 0.32683600 0.12312200 1 N N28 1 0.29854600 0.67316400 0.87687800 1 N N29 1 0.73782500 0.51546900 0.92799600 1 N N30 1 0.26217500 0.48453100 0.07200400 1 O O31 1 0.53223400 0.81145100 0.59531500 1 O O32 1 0.46776600 0.18854900 0.40468500 1 O O33 1 0.82124100 0.52991300 0.62160100 1 O O34 1 0.17875900 0.47008700 0.37839900 1 O O35 1 0.79455900 0.85542100 0.13691900 1 O O36 1 0.20544100 0.14457900 0.86308100 1 O O37 1 0.82431900 0.06592100 0.34122400 1 O O38 1 0.17568100 0.93407900 0.65877600 1 O O39 1 0.67075500 0.66320500 0.33440800 1 O O40 1 0.32924500 0.33679500 0.66559200 1 O O41 1 0.06541500 0.84612700 0.32243300 1 O O42 1 0.93458500 0.15387300 0.67756700 1 " 31355,mp-31355,False,0.002360589772729682,-2.225935493106061,2004,"# generated using pymatgen data_Sr3Tl2O6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.52859700 _cell_length_b 12.02279900 _cell_length_c 17.23286900 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sr3Tl2O6 _chemical_formula_sum 'Sr12 Tl8 O24' _cell_volume 731.08055643 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.50000000 0.09634700 0.85382800 1 Sr Sr1 1 0.50000000 0.90365300 0.14617200 1 Sr Sr2 1 0.50000000 0.59634700 0.64617200 1 Sr Sr3 1 0.50000000 0.40365300 0.35382800 1 Sr Sr4 1 0.50000000 0.36709800 0.95895500 1 Sr Sr5 1 0.50000000 0.63290200 0.04104500 1 Sr Sr6 1 0.50000000 0.86709800 0.54104500 1 Sr Sr7 1 0.50000000 0.13290200 0.45895500 1 Sr Sr8 1 0.50000000 0.32526100 0.72558100 1 Sr Sr9 1 0.50000000 0.67473900 0.27441900 1 Sr Sr10 1 0.50000000 0.82526100 0.77441900 1 Sr Sr11 1 0.50000000 0.17473900 0.22558100 1 Tl Tl12 1 0.00000000 0.40886000 0.14732200 1 Tl Tl13 1 0.00000000 0.59114000 0.85267800 1 Tl Tl14 1 0.00000000 0.90886000 0.35267800 1 Tl Tl15 1 0.00000000 0.09114000 0.64732200 1 Tl Tl16 1 0.00000000 0.36814600 0.54231600 1 Tl Tl17 1 0.00000000 0.63185400 0.45768400 1 Tl Tl18 1 0.00000000 0.86814600 0.95768400 1 Tl Tl19 1 0.00000000 0.13185400 0.04231600 1 O O20 1 0.00000000 0.18621400 0.76128400 1 O O21 1 0.00000000 0.81378600 0.23871600 1 O O22 1 0.00000000 0.68621400 0.73871600 1 O O23 1 0.00000000 0.31378600 0.26128400 1 O O24 1 0.50000000 0.47284500 0.83029900 1 O O25 1 0.50000000 0.52715500 0.16970100 1 O O26 1 0.50000000 0.97284500 0.66970100 1 O O27 1 0.50000000 0.02715500 0.33029900 1 O O28 1 0.50000000 0.21304000 0.59648100 1 O O29 1 0.50000000 0.78696000 0.40351900 1 O O30 1 0.50000000 0.71304000 0.90351900 1 O O31 1 0.50000000 0.28696000 0.09648100 1 O O32 1 0.50000000 0.50000000 0.50000000 1 O O33 1 0.50000000 0.00000000 0.00000000 1 O O34 1 0.00000000 0.21301900 0.93442000 1 O O35 1 0.00000000 0.78698100 0.06558000 1 O O36 1 0.00000000 0.71301900 0.56558000 1 O O37 1 0.00000000 0.28698100 0.43442000 1 O O38 1 0.00000000 0.00000000 0.50000000 1 O O39 1 0.00000000 0.50000000 0.00000000 1 O O40 1 0.00000000 0.06128700 0.15381200 1 O O41 1 0.00000000 0.93871300 0.84618800 1 O O42 1 0.00000000 0.56128700 0.34618800 1 O O43 1 0.00000000 0.43871300 0.65381200 1 " 558808,mp-558808,False,0.023579142277777798,-3.204651562333333,2004,"# generated using pymatgen data_LiAl(SiO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.03859700 _cell_length_b 7.70105302 _cell_length_c 8.70549208 _cell_angle_alpha 114.10120662 _cell_angle_beta 90.06845489 _cell_angle_gamma 90.14604722 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiAl(SiO3)2 _chemical_formula_sum 'Li2 Al2 Si4 O12' _cell_volume 308.34587925 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.36143700 0.89221900 0.70982100 1 Li Li1 1 0.86466500 0.07066500 0.28039000 1 Al Al2 1 0.35490900 0.08929900 0.10382600 1 Al Al3 1 0.87147100 0.06489000 0.62225700 1 Si Si4 1 0.31239000 0.50839400 0.11540400 1 Si Si5 1 0.37172800 0.92841000 0.38348400 1 Si Si6 1 0.81568400 0.49441900 0.89793500 1 Si Si7 1 0.85442700 0.89870500 0.89412100 1 O O8 1 0.01788800 0.55016800 0.05861600 1 O O9 1 0.30713800 0.32995000 0.16660800 1 O O10 1 0.18892300 0.96463800 0.54952900 1 O O11 1 0.90331100 0.30556200 0.74070300 1 O O12 1 0.66884900 0.01969700 0.44290300 1 O O13 1 0.40472000 0.69941400 0.27833700 1 O O14 1 0.17186100 0.95364000 0.91711000 1 O O15 1 0.73202700 0.94502700 0.74003300 1 O O16 1 0.51698800 0.47128200 0.95973700 1 O O17 1 0.81060600 0.67206200 0.83952500 1 O O18 1 0.69483200 0.02199200 0.07021900 1 O O19 1 0.23574800 0.02766900 0.26763700 1 " 31358,mp-31358,False,0.0,-2.622254900833333,2004,"# generated using pymatgen data_RbBO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.13289885 _cell_length_b 8.13289885 _cell_length_c 8.13289891 _cell_angle_alpha 109.78813543 _cell_angle_beta 109.78813543 _cell_angle_gamma 109.78814343 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbBO2 _chemical_formula_sum 'Rb6 B6 O12' _cell_volume 409.17751036 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.75000000 0.19013500 0.30986500 1 Rb Rb1 1 0.30986500 0.75000000 0.19013500 1 Rb Rb2 1 0.19013500 0.30986500 0.75000000 1 Rb Rb3 1 0.25000000 0.80986500 0.69013500 1 Rb Rb4 1 0.69013500 0.25000000 0.80986500 1 Rb Rb5 1 0.80986500 0.69013500 0.25000000 1 B B6 1 0.75000000 0.85951000 0.64049000 1 B B7 1 0.64049000 0.75000000 0.85951000 1 B B8 1 0.85951000 0.64049000 0.75000000 1 B B9 1 0.25000000 0.14049000 0.35951000 1 B B10 1 0.35951000 0.25000000 0.14049000 1 B B11 1 0.14049000 0.35951000 0.25000000 1 O O12 1 0.04082300 0.45917700 0.25000000 1 O O13 1 0.45917700 0.25000000 0.04082300 1 O O14 1 0.25000000 0.04082300 0.45917700 1 O O15 1 0.95917700 0.54082300 0.75000000 1 O O16 1 0.54082300 0.75000000 0.95917700 1 O O17 1 0.75000000 0.95917700 0.54082300 1 O O18 1 0.25000000 0.35471700 0.14528300 1 O O19 1 0.35471700 0.14528300 0.25000000 1 O O20 1 0.14528300 0.25000000 0.35471700 1 O O21 1 0.75000000 0.64528300 0.85471700 1 O O22 1 0.64528300 0.85471700 0.75000000 1 O O23 1 0.85471700 0.75000000 0.64528300 1 " 31360,mp-31360,False,0.0,-1.8798575111428575,2004,"# generated using pymatgen data_K2Ta3Cl9 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.89033187 _cell_length_b 9.89033187 _cell_length_c 9.74115332 _cell_angle_alpha 77.36647047 _cell_angle_beta 77.36647047 _cell_angle_gamma 117.73214364 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2Ta3Cl9 _chemical_formula_sum 'K4 Ta6 Cl18' _cell_volume 764.23713827 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.22922700 0.55027300 0.82579200 1 K K1 1 0.44972700 0.77077300 0.17420800 1 K K2 1 0.77077300 0.44972700 0.17420800 1 K K3 1 0.55027300 0.22922700 0.82579200 1 Ta Ta4 1 0.11819100 0.11819100 0.62652500 1 Ta Ta5 1 0.88180900 0.88180900 0.37347500 1 Ta Ta6 1 0.21785000 0.04664700 0.36166700 1 Ta Ta7 1 0.95335300 0.78215000 0.63833300 1 Ta Ta8 1 0.78215000 0.95335300 0.63833300 1 Ta Ta9 1 0.04664700 0.21785000 0.36166700 1 Cl Cl10 1 0.79504800 0.20495200 0.50000000 1 Cl Cl11 1 0.89200200 0.50258600 0.82017800 1 Cl Cl12 1 0.50258600 0.89200200 0.82017800 1 Cl Cl13 1 0.10799800 0.49741400 0.17982200 1 Cl Cl14 1 0.73176500 0.73176500 0.21560700 1 Cl Cl15 1 0.26823500 0.26823500 0.78439300 1 Cl Cl16 1 0.19495300 0.40151400 0.48578300 1 Cl Cl17 1 0.59848600 0.80504700 0.51421700 1 Cl Cl18 1 0.80504700 0.59848600 0.51421700 1 Cl Cl19 1 0.40151400 0.19495300 0.48578300 1 Cl Cl20 1 0.68186000 0.68186000 0.82856600 1 Cl Cl21 1 0.11989600 0.91553400 0.18547000 1 Cl Cl22 1 0.91553400 0.11989600 0.18547000 1 Cl Cl23 1 0.88010400 0.08446600 0.81453000 1 Cl Cl24 1 0.08446600 0.88010400 0.81453000 1 Cl Cl25 1 0.20495200 0.79504800 0.50000000 1 Cl Cl26 1 0.31814000 0.31814000 0.17143400 1 Cl Cl27 1 0.49741400 0.10799800 0.17982200 1 " 31361,mp-31361,False,0.0123323495833354,-2.120316331666667,2004,"# generated using pymatgen data_EuIBr _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.81225000 _cell_length_b 8.47264500 _cell_length_c 9.80553100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural EuIBr _chemical_formula_sum 'Eu4 I4 Br4' _cell_volume 399.79587445 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Eu Eu0 1 0.75000000 0.22622300 0.87198800 1 Eu Eu1 1 0.25000000 0.77377700 0.12801200 1 Eu Eu2 1 0.75000000 0.72622300 0.62801200 1 Eu Eu3 1 0.25000000 0.27377700 0.37198800 1 I I4 1 0.75000000 0.97341700 0.33305400 1 I I5 1 0.25000000 0.02658300 0.66694600 1 I I6 1 0.75000000 0.47341700 0.16694600 1 I I7 1 0.25000000 0.52658300 0.83305400 1 Br Br8 1 0.25000000 0.14490100 0.06469600 1 Br Br9 1 0.75000000 0.85509900 0.93530400 1 Br Br10 1 0.25000000 0.64490100 0.43530400 1 Br Br11 1 0.75000000 0.35509900 0.56469600 1 " 31362,mp-31362,False,0.002730126500000374,-2.3629335921321832,2004,"# generated using pymatgen data_Na3YCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.32344800 _cell_length_b 6.93705100 _cell_length_c 12.35833609 _cell_angle_alpha 56.52790419 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Na3YCl6 _chemical_formula_sum 'Na6 Y2 Cl12' _cell_volume 523.71739945 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Na Na0 1 0.50000000 0.50000000 0.50000000 1 Na Na1 1 0.00000000 0.50000000 0.00000000 1 Na Na2 1 0.92560700 0.28195000 0.74132500 1 Na Na3 1 0.42560700 0.71805000 0.75867500 1 Na Na4 1 0.07439300 0.71805000 0.25867500 1 Na Na5 1 0.57439300 0.28195000 0.24132500 1 Y Y6 1 0.00000000 0.00000000 0.50000000 1 Y Y7 1 0.50000000 0.00000000 0.00000000 1 Cl Cl8 1 0.93365800 0.09984300 0.26178700 1 Cl Cl9 1 0.30510800 0.24838200 0.42078900 1 Cl Cl10 1 0.80510800 0.75161800 0.07921100 1 Cl Cl11 1 0.69489200 0.75161800 0.57921100 1 Cl Cl12 1 0.32127400 0.62054500 0.06509900 1 Cl Cl13 1 0.82127400 0.37945500 0.43490100 1 Cl Cl14 1 0.67872600 0.37945500 0.93490100 1 Cl Cl15 1 0.17872600 0.62054500 0.56509900 1 Cl Cl16 1 0.06634200 0.90015700 0.73821300 1 Cl Cl17 1 0.56634200 0.09984300 0.76178700 1 Cl Cl18 1 0.19489200 0.24838200 0.92078900 1 Cl Cl19 1 0.43365800 0.90015700 0.23821300 1 " 31363,mp-31363,False,0.02563376256944494,-2.0070729762222226,2004,"# generated using pymatgen data_K2TaCl6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.15093128 _cell_length_b 7.15093128 _cell_length_c 7.15093128 _cell_angle_alpha 60.00000000 _cell_angle_beta 60.00000000 _cell_angle_gamma 60.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural K2TaCl6 _chemical_formula_sum 'K2 Ta1 Cl6' _cell_volume 258.56683279 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.25000000 0.25000000 0.25000000 1 K K1 1 0.75000000 0.75000000 0.75000000 1 Ta Ta2 1 0.00000000 0.00000000 0.00000000 1 Cl Cl3 1 0.76076800 0.76076800 0.23923200 1 Cl Cl4 1 0.23923200 0.76076800 0.23923200 1 Cl Cl5 1 0.23923200 0.76076800 0.76076800 1 Cl Cl6 1 0.23923200 0.23923200 0.76076800 1 Cl Cl7 1 0.76076800 0.23923200 0.23923200 1 Cl Cl8 1 0.76076800 0.23923200 0.76076800 1 " 1202007,mp-1202007,False,0.27051279668749917,-0.36855999268750067,2004,"# generated using pymatgen data_Sn3S7 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.34513319 _cell_length_b 13.34513319 _cell_length_c 16.28757632 _cell_angle_alpha 74.30374562 _cell_angle_beta 74.30374562 _cell_angle_gamma 59.92902425 _symmetry_Int_Tables_number 1 _chemical_formula_structural Sn3S7 _chemical_formula_sum 'Sn12 S28' _cell_volume 2384.74102119 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sn Sn0 1 0.73462300 0.41401800 0.26118000 1 Sn Sn1 1 0.58598200 0.26537700 0.23882000 1 Sn Sn2 1 0.26537700 0.58598200 0.73882000 1 Sn Sn3 1 0.41401800 0.73462300 0.76118000 1 Sn Sn4 1 0.74724600 0.67786000 0.25924500 1 Sn Sn5 1 0.32214000 0.25275400 0.24075500 1 Sn Sn6 1 0.25275400 0.32214000 0.74075500 1 Sn Sn7 1 0.67786000 0.74724600 0.75924500 1 Sn Sn8 1 0.01077300 0.40069900 0.26152700 1 Sn Sn9 1 0.59930100 0.98922700 0.23847300 1 Sn Sn10 1 0.98922700 0.59930100 0.73847300 1 Sn Sn11 1 0.40069900 0.01077300 0.76152700 1 S S12 1 0.85465500 0.52026100 0.15487100 1 S S13 1 0.47973900 0.14534500 0.34512900 1 S S14 1 0.14534500 0.47973900 0.84512900 1 S S15 1 0.52026100 0.85465500 0.65487100 1 S S16 1 0.92906300 0.58169200 0.32182400 1 S S17 1 0.41830800 0.07093700 0.17817600 1 S S18 1 0.07093700 0.41830800 0.67817600 1 S S19 1 0.58169200 0.92906300 0.82182400 1 S S20 1 0.60931900 0.59560300 0.32394200 1 S S21 1 0.40439700 0.39068100 0.17605800 1 S S22 1 0.39068100 0.40439700 0.67605800 1 S S23 1 0.59560300 0.60931900 0.82394200 1 S S24 1 0.91491800 0.27409900 0.32248100 1 S S25 1 0.72590100 0.08508200 0.17751900 1 S S26 1 0.08508200 0.72590100 0.67751900 1 S S27 1 0.27409900 0.91491800 0.82248100 1 S S28 1 0.71117500 0.83810200 0.13541500 1 S S29 1 0.16189800 0.28882500 0.36458500 1 S S30 1 0.28882500 0.16189800 0.86458500 1 S S31 1 0.83810200 0.71117500 0.63541500 1 S S32 1 0.69073200 0.38054600 0.13699000 1 S S33 1 0.61945400 0.30926800 0.36301000 1 S S34 1 0.30926800 0.61945400 0.86301000 1 S S35 1 0.38054600 0.69073200 0.63699000 1 S S36 1 0.64732100 0.82917300 0.36207900 1 S S37 1 0.17082700 0.35267900 0.13792100 1 S S38 1 0.35267900 0.17082700 0.63792100 1 S S39 1 0.82917300 0.64732100 0.86207900 1 " 1202008,mp-1202008,False,0.0,-0.7477325078070174,2004,"# generated using pymatgen data_CuAg2(NO3)4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.73557800 _cell_length_b 8.36669856 _cell_length_c 8.75110075 _cell_angle_alpha 65.55066640 _cell_angle_beta 86.82142712 _cell_angle_gamma 86.01054693 _symmetry_Int_Tables_number 1 _chemical_formula_structural CuAg2(NO3)4 _chemical_formula_sum 'Cu2 Ag4 N8 O24' _cell_volume 514.12242171 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cu Cu0 1 0.50000000 0.50000000 0.00000000 1 Cu Cu1 1 0.00000000 0.00000000 0.50000000 1 Ag Ag2 1 0.93065300 0.76841500 0.00131600 1 Ag Ag3 1 0.06934700 0.23158500 0.99868400 1 Ag Ag4 1 0.54422500 0.27872200 0.53833700 1 Ag Ag5 1 0.45577500 0.72127800 0.46166300 1 N N6 1 0.72097800 0.35826100 0.82222000 1 N N7 1 0.27902200 0.64173900 0.17778000 1 N N8 1 0.59142000 0.84236100 0.79110000 1 N N9 1 0.40858000 0.15763900 0.20890000 1 N N10 1 0.19794600 0.08997300 0.70530700 1 N N11 1 0.80205400 0.91002700 0.29469300 1 N N12 1 0.89425900 0.36215100 0.31627400 1 N N13 1 0.10574100 0.63784900 0.68372600 1 O O14 1 0.71643100 0.36776000 0.96680900 1 O O15 1 0.28356900 0.63224000 0.03319100 1 O O16 1 0.59095400 0.41913600 0.73019300 1 O O17 1 0.40904600 0.58086400 0.26980700 1 O O18 1 0.85250400 0.28867000 0.78126600 1 O O19 1 0.14749600 0.71133000 0.21873400 1 O O20 1 0.64077100 0.71071100 0.93142900 1 O O21 1 0.35922900 0.28928900 0.06857100 1 O O22 1 0.67281700 0.97910000 0.74593300 1 O O23 1 0.32718300 0.02090000 0.25406700 1 O O24 1 0.46992600 0.82309400 0.71410800 1 O O25 1 0.53007400 0.17690600 0.28589200 1 O O26 1 0.06422200 0.99610100 0.72107400 1 O O27 1 0.93577800 0.00389900 0.27892600 1 O O28 1 0.25679600 0.17551400 0.55842500 1 O O29 1 0.74320400 0.82448600 0.44157500 1 O O30 1 0.25983400 0.09040100 0.83319200 1 O O31 1 0.74016600 0.90959900 0.16680800 1 O O32 1 0.84991400 0.22076900 0.44854200 1 O O33 1 0.15008600 0.77923100 0.55145800 1 O O34 1 0.03059400 0.35636800 0.23532500 1 O O35 1 0.96940600 0.64363200 0.76467500 1 O O36 1 0.79446000 0.49590800 0.28004500 1 O O37 1 0.20554000 0.50409200 0.71995500 1 " 12725,mp-12725,False,0.09190561892308136,-2.1498562623333326,2004,"# generated using pymatgen data_NbAgO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.02398600 _cell_length_b 4.02398600 _cell_length_c 4.02398600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural NbAgO3 _chemical_formula_sum 'Nb1 Ag1 O3' _cell_volume 65.15824574 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nb Nb0 1 0.00000000 0.00000000 0.00000000 1 Ag Ag1 1 0.50000000 0.50000000 0.50000000 1 O O2 1 0.50000000 0.00000000 0.00000000 1 O O3 1 0.00000000 0.50000000 0.00000000 1 O O4 1 0.00000000 0.00000000 0.50000000 1 " 31318,mp-31318,False,0.0,-2.947877002222223,2004,"# generated using pymatgen data_Nd2TeO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.48401100 _cell_length_b 9.41829000 _cell_length_c 10.31116700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Nd2TeO6 _chemical_formula_sum 'Nd8 Te4 O24' _cell_volume 532.57183702 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Nd Nd0 1 0.02477400 0.10397000 0.45867800 1 Nd Nd1 1 0.52477400 0.39603000 0.54132200 1 Nd Nd2 1 0.97522600 0.60397000 0.04132200 1 Nd Nd3 1 0.47522600 0.89603000 0.95867800 1 Nd Nd4 1 0.03374200 0.21706400 0.86242200 1 Nd Nd5 1 0.53374200 0.28293600 0.13757800 1 Nd Nd6 1 0.96625800 0.71706400 0.63757800 1 Nd Nd7 1 0.46625800 0.78293600 0.36242200 1 Te Te8 1 0.54128000 0.00479600 0.64340000 1 Te Te9 1 0.04128000 0.49520400 0.35660000 1 Te Te10 1 0.45872000 0.50479600 0.85660000 1 Te Te11 1 0.95872000 0.99520400 0.14340000 1 O O12 1 0.25256100 0.41427000 0.99179100 1 O O13 1 0.75256100 0.08573000 0.00820900 1 O O14 1 0.74743900 0.91427000 0.50820900 1 O O15 1 0.24743900 0.58573000 0.49179100 1 O O16 1 0.22174000 0.11205600 0.06485700 1 O O17 1 0.72174000 0.38794400 0.93514300 1 O O18 1 0.77826000 0.61205600 0.43514300 1 O O19 1 0.27826000 0.88794400 0.56485700 1 O O20 1 0.30828100 0.36077900 0.32420500 1 O O21 1 0.80828100 0.13922100 0.67579500 1 O O22 1 0.69171900 0.86077900 0.17579500 1 O O23 1 0.19171900 0.63922100 0.82420500 1 O O24 1 0.16712000 0.94720400 0.28757000 1 O O25 1 0.66712000 0.55279600 0.71243000 1 O O26 1 0.83288000 0.44720400 0.21243000 1 O O27 1 0.33288000 0.05279600 0.78757000 1 O O28 1 0.18101600 0.63650900 0.24291800 1 O O29 1 0.68101600 0.86349100 0.75708200 1 O O30 1 0.81898400 0.13650900 0.25708200 1 O O31 1 0.31898400 0.36349100 0.74291800 1 O O32 1 0.07351100 0.84971500 0.02361300 1 O O33 1 0.57351100 0.65028500 0.97638700 1 O O34 1 0.92648900 0.34971500 0.47638700 1 O O35 1 0.42648900 0.15028500 0.52361300 1 " 554783,mp-554783,False,0.0002904124999938418,-1.7016020914374996,2004,"# generated using pymatgen data_KUN3O11 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.46434035 _cell_length_b 8.46434035 _cell_length_c 8.15060405 _cell_angle_alpha 68.80142424 _cell_angle_beta 68.80142424 _cell_angle_gamma 70.62718005 _symmetry_Int_Tables_number 1 _chemical_formula_structural KUN3O11 _chemical_formula_sum 'K2 U2 N6 O22' _cell_volume 493.84460204 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.00000000 0.50000000 0.50000000 1 K K1 1 0.50000000 0.00000000 0.00000000 1 U U2 1 0.76143200 0.23856800 0.25000000 1 U U3 1 0.23856800 0.76143200 0.75000000 1 N N4 1 0.75534600 0.92530400 0.56492700 1 N N5 1 0.07469600 0.24465400 0.93507300 1 N N6 1 0.92530400 0.75534600 0.06492700 1 N N7 1 0.24465400 0.07469600 0.43507300 1 N N8 1 0.53827400 0.46172600 0.75000000 1 N N9 1 0.46172600 0.53827400 0.25000000 1 O O10 1 0.79317600 0.74904800 0.19366200 1 O O11 1 0.74904800 0.79317600 0.69366200 1 O O12 1 0.66367700 0.33632300 0.75000000 1 O O13 1 0.93107000 0.87901800 0.91431500 1 O O14 1 0.60307100 0.53802000 0.11719800 1 O O15 1 0.85635200 0.33473700 0.34452400 1 O O16 1 0.39692900 0.46198000 0.88280200 1 O O17 1 0.87901800 0.93107000 0.41431500 1 O O18 1 0.25095200 0.20682400 0.30633800 1 O O19 1 0.14364800 0.66526300 0.65547600 1 O O20 1 0.33473700 0.85635200 0.84452400 1 O O21 1 0.36152500 0.93096100 0.42968100 1 O O22 1 0.53802000 0.60307100 0.61719800 1 O O23 1 0.46198000 0.39692900 0.38280200 1 O O24 1 0.66526300 0.14364800 0.15547600 1 O O25 1 0.12098200 0.06893000 0.58568500 1 O O26 1 0.06893000 0.12098200 0.08568500 1 O O27 1 0.20682400 0.25095200 0.80633800 1 O O28 1 0.06903900 0.63847500 0.07031900 1 O O29 1 0.93096100 0.36152500 0.92968100 1 O O30 1 0.63847500 0.06903900 0.57031900 1 O O31 1 0.33632300 0.66367700 0.25000000 1 " 558351,mp-558351,False,0.012593838888887987,-3.254585354444444,2004,"# generated using pymatgen data_SiO2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.27309428 _cell_length_b 9.27309428 _cell_length_c 9.00393474 _cell_angle_alpha 81.27292928 _cell_angle_beta 81.27292928 _cell_angle_gamma 110.96464556 _symmetry_Int_Tables_number 1 _chemical_formula_structural SiO2 _chemical_formula_sum 'Si12 O24' _cell_volume 696.59717016 _cell_formula_units_Z 12 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Si Si0 1 0.10806400 0.59577100 0.10541700 1 Si Si1 1 0.79957900 0.00240700 0.31046300 1 Si Si2 1 0.20042100 0.99759300 0.68953700 1 Si Si3 1 0.89193600 0.40422900 0.89458300 1 Si Si4 1 0.99759300 0.20042100 0.68953700 1 Si Si5 1 0.29757600 0.09453200 0.32942600 1 Si Si6 1 0.59577100 0.10806400 0.10541700 1 Si Si7 1 0.09453200 0.29757600 0.32942600 1 Si Si8 1 0.40422900 0.89193600 0.89458300 1 Si Si9 1 0.70242400 0.90546800 0.67057400 1 Si Si10 1 0.00240700 0.79957900 0.31046300 1 Si Si11 1 0.90546800 0.70242400 0.67057400 1 O O12 1 0.82149700 0.06245300 0.71501100 1 O O13 1 0.00000000 0.50000000 0.00000000 1 O O14 1 0.27539000 0.72461000 0.00000000 1 O O15 1 0.12213900 0.12213900 0.73170700 1 O O16 1 0.68206200 0.00946600 0.19670800 1 O O17 1 0.17850300 0.93754700 0.28498900 1 O O18 1 0.14674200 0.47483200 0.22818600 1 O O19 1 0.06245300 0.82149700 0.71501100 1 O O20 1 0.76021300 0.76021300 0.70807200 1 O O21 1 0.30033300 0.05663500 0.51137200 1 O O22 1 0.52516800 0.85325800 0.77181400 1 O O23 1 0.69966700 0.94336500 0.48862800 1 O O24 1 0.47483200 0.14674200 0.22818600 1 O O25 1 0.31793800 0.99053400 0.80329200 1 O O26 1 0.87786100 0.87786100 0.26829300 1 O O27 1 0.85325800 0.52516800 0.77181400 1 O O28 1 0.72461000 0.27539000 0.00000000 1 O O29 1 0.93754700 0.17850300 0.28498900 1 O O30 1 0.50000000 0.00000000 0.00000000 1 O O31 1 0.94336500 0.69966700 0.48862800 1 O O32 1 0.99053400 0.31793800 0.80329200 1 O O33 1 0.23978700 0.23978700 0.29192800 1 O O34 1 0.05663500 0.30033300 0.51137200 1 O O35 1 0.00946600 0.68206200 0.19670800 1 " 31317,mp-31317,False,0.0,-1.3097868728571431,2004,"# generated using pymatgen data_La3PbI3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.31934347 _cell_length_b 11.31934347 _cell_length_c 11.31934347 _cell_angle_alpha 109.47122063 _cell_angle_beta 109.47122063 _cell_angle_gamma 109.47122063 _symmetry_Int_Tables_number 1 _chemical_formula_structural La3PbI3 _chemical_formula_sum 'La12 Pb4 I12' _cell_volume 1116.45654479 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.75000000 0.24301400 0.25698600 1 La La1 1 0.49301400 0.75000000 0.00698600 1 La La2 1 0.01397300 0.25698600 0.00698600 1 La La3 1 0.25698600 0.00698600 0.01397300 1 La La4 1 0.24301400 0.25698600 0.75000000 1 La La5 1 0.25698600 0.75000000 0.24301400 1 La La6 1 0.24301400 0.48602700 0.49301400 1 La La7 1 0.48602700 0.49301400 0.24301400 1 La La8 1 0.75000000 0.00698600 0.49301400 1 La La9 1 0.49301400 0.24301400 0.48602700 1 La La10 1 0.00698600 0.01397300 0.25698600 1 La La11 1 0.00698600 0.49301400 0.75000000 1 Pb Pb12 1 0.00000000 0.25000000 0.50000000 1 Pb Pb13 1 0.25000000 0.50000000 0.00000000 1 Pb Pb14 1 0.50000000 0.00000000 0.25000000 1 Pb Pb15 1 0.25000000 0.25000000 0.25000000 1 I I16 1 0.75547900 0.74452100 0.25000000 1 I I17 1 0.50547900 0.25000000 0.99452100 1 I I18 1 0.25000000 0.99452100 0.50547900 1 I I19 1 0.51095800 0.50547900 0.75547900 1 I I20 1 0.50547900 0.75547900 0.51095800 1 I I21 1 0.75547900 0.51095800 0.50547900 1 I I22 1 0.74452100 0.25000000 0.75547900 1 I I23 1 0.25000000 0.75547900 0.74452100 1 I I24 1 0.98904200 0.74452100 0.99452100 1 I I25 1 0.99452100 0.50547900 0.25000000 1 I I26 1 0.99452100 0.98904200 0.74452100 1 I I27 1 0.74452100 0.99452100 0.98904200 1 " 12315,mp-12315,False,0.0,-3.5263261443333334,2004,"# generated using pymatgen data_DyBO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.18903500 _cell_length_b 6.39307748 _cell_length_c 6.41038906 _cell_angle_alpha 92.56889061 _cell_angle_beta 107.14009465 _cell_angle_gamma 107.13263760 _symmetry_Int_Tables_number 1 _chemical_formula_structural DyBO3 _chemical_formula_sum 'Dy4 B4 O12' _cell_volume 229.20040054 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Dy Dy0 1 0.54530900 0.26831700 0.83272600 1 Dy Dy1 1 0.45469100 0.73168300 0.16727400 1 Dy Dy2 1 0.94354100 0.81851000 0.72362800 1 Dy Dy3 1 0.05645900 0.18149000 0.27637200 1 B B4 1 0.97807600 0.27836000 0.76375300 1 B B5 1 0.02192400 0.72164000 0.23624700 1 B B6 1 0.48150200 0.76213100 0.71808300 1 B B7 1 0.51849800 0.23786900 0.28191700 1 O O8 1 0.41083300 0.35546900 0.12732200 1 O O9 1 0.58916700 0.64453100 0.87267800 1 O O10 1 0.45374400 0.22324400 0.46825100 1 O O11 1 0.54625600 0.77675600 0.53174900 1 O O12 1 0.88581000 0.79503700 0.34176300 1 O O13 1 0.11419000 0.20496300 0.65823700 1 O O14 1 0.65388000 0.12543600 0.21775600 1 O O15 1 0.34612000 0.87456400 0.78224400 1 O O16 1 0.13122200 0.87105900 0.11376800 1 O O17 1 0.86877800 0.12894100 0.88623200 1 O O18 1 0.07496900 0.53034000 0.24979500 1 O O19 1 0.92503100 0.46966000 0.75020500 1 " 12322,mp-12322,False,0.0,-1.9052555681249999,2004,"# generated using pymatgen data_RbGd2CuS4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.24108826 _cell_length_b 7.24108826 _cell_length_c 13.86110600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.74773149 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGd2CuS4 _chemical_formula_sum 'Rb2 Gd4 Cu2 S8' _cell_volume 387.84701533 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.10663300 0.89336700 0.25000000 1 Rb Rb1 1 0.89336700 0.10663300 0.75000000 1 Gd Gd2 1 0.36595100 0.63404900 0.43873600 1 Gd Gd3 1 0.63404900 0.36595100 0.56126400 1 Gd Gd4 1 0.36595100 0.63404900 0.06126400 1 Gd Gd5 1 0.63404900 0.36595100 0.93873600 1 Cu Cu6 1 0.16554600 0.83445400 0.75000000 1 Cu Cu7 1 0.83445400 0.16554600 0.25000000 1 S S8 1 0.00000000 0.00000000 0.50000000 1 S S9 1 0.00000000 0.00000000 0.00000000 1 S S10 1 0.74077800 0.25922200 0.10962100 1 S S11 1 0.25922200 0.74077800 0.89037900 1 S S12 1 0.57660300 0.42339700 0.75000000 1 S S13 1 0.74077800 0.25922200 0.39037900 1 S S14 1 0.42339700 0.57660300 0.25000000 1 S S15 1 0.25922200 0.74077800 0.60962100 1 " 31263,mp-31263,False,0.0,-0.8649513418750003,2004,"# generated using pymatgen data_In5S5Cl _symmetry_space_group_name_H-M 'P 1' _cell_length_a 3.97971800 _cell_length_b 9.07290700 _cell_length_c 15.32109623 _cell_angle_alpha 86.02749940 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural In5S5Cl _chemical_formula_sum 'In10 S10 Cl2' _cell_volume 551.87905789 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy In In0 1 0.25000000 0.65747700 0.55371200 1 In In1 1 0.75000000 0.34252300 0.44628800 1 In In2 1 0.25000000 0.13415800 0.93665000 1 In In3 1 0.75000000 0.86584200 0.06335000 1 In In4 1 0.75000000 0.95558000 0.64349100 1 In In5 1 0.25000000 0.04442000 0.35650900 1 In In6 1 0.75000000 0.23678700 0.70868200 1 In In7 1 0.25000000 0.76321300 0.29131800 1 In In8 1 0.75000000 0.62098000 0.84329300 1 In In9 1 0.25000000 0.37902000 0.15670700 1 S S10 1 0.75000000 0.46605400 0.59923000 1 S S11 1 0.25000000 0.53394600 0.40077000 1 S S12 1 0.75000000 0.83333300 0.49912300 1 S S13 1 0.25000000 0.16666700 0.50087700 1 S S14 1 0.25000000 0.31787500 0.80076700 1 S S15 1 0.75000000 0.68212500 0.19923300 1 S S16 1 0.75000000 0.96635300 0.90001500 1 S S17 1 0.25000000 0.03364700 0.09998500 1 S S18 1 0.25000000 0.79100800 0.70162800 1 S S19 1 0.75000000 0.20899200 0.29837200 1 Cl Cl20 1 0.75000000 0.32740100 0.99452900 1 Cl Cl21 1 0.25000000 0.67259900 0.00547100 1 " 1189161,mp-1189161,False,0.23020948055555657,-2.4183203100478923,2004,"# generated using pymatgen data_Rb2MnOF5 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.37166772 _cell_length_b 6.37166772 _cell_length_c 8.28163200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 85.68323783 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2MnOF5 _chemical_formula_sum 'Rb4 Mn2 O2 F10' _cell_volume 335.26513295 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.02041300 0.50965000 0.25000000 1 Rb Rb1 1 0.49035000 0.97958700 0.75000000 1 Rb Rb2 1 0.97958700 0.49035000 0.75000000 1 Rb Rb3 1 0.50965000 0.02041300 0.25000000 1 Mn Mn4 1 0.00000000 0.00000000 0.50000000 1 Mn Mn5 1 0.00000000 0.00000000 0.00000000 1 O O6 1 0.52467900 0.52467900 0.25000000 1 O O7 1 0.47532000 0.47532000 0.75000000 1 F F8 1 0.99334200 0.99334200 0.25000000 1 F F9 1 0.00665800 0.00665800 0.75000000 1 F F10 1 0.78397600 0.21602400 0.50000000 1 F F11 1 0.78397600 0.21602400 0.00000000 1 F F12 1 0.21602400 0.78397600 0.50000000 1 F F13 1 0.21602400 0.78397600 0.00000000 1 F F14 1 0.20051400 0.20051400 0.49356900 1 F F15 1 0.79948600 0.79948600 0.50643100 1 F F16 1 0.20051400 0.20051400 0.00643100 1 F F17 1 0.79948600 0.79948600 0.99356900 1 " 1201318,mp-1201318,False,0.0,-1.2059066223076917,2004,"# generated using pymatgen data_Pb3(NO4)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.88958700 _cell_length_b 7.85014300 _cell_length_c 18.92583500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Pb3(NO4)2 _chemical_formula_sum 'Pb12 N8 O32' _cell_volume 875.01895102 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pb Pb0 1 0.75000000 0.01893200 0.84291800 1 Pb Pb1 1 0.75000000 0.51893200 0.65708200 1 Pb Pb2 1 0.25000000 0.98106800 0.15708200 1 Pb Pb3 1 0.25000000 0.48106800 0.34291800 1 Pb Pb4 1 0.75000000 0.13611500 0.03196100 1 Pb Pb5 1 0.75000000 0.63611500 0.46803900 1 Pb Pb6 1 0.25000000 0.86388500 0.96803900 1 Pb Pb7 1 0.25000000 0.36388500 0.53196100 1 Pb Pb8 1 0.25000000 0.30824400 0.91578400 1 Pb Pb9 1 0.25000000 0.80824400 0.58421600 1 Pb Pb10 1 0.75000000 0.69175600 0.08421600 1 Pb Pb11 1 0.75000000 0.19175600 0.41578400 1 N N12 1 0.75000000 0.61187300 0.89423900 1 N N13 1 0.75000000 0.11187300 0.60576100 1 N N14 1 0.25000000 0.38812700 0.10576100 1 N N15 1 0.25000000 0.88812700 0.39423900 1 N N16 1 0.25000000 0.84086800 0.74948800 1 N N17 1 0.25000000 0.34086800 0.75051200 1 N N18 1 0.75000000 0.15913200 0.25051200 1 N N19 1 0.75000000 0.65913200 0.24948800 1 O O20 1 0.49910200 0.09245800 0.93247700 1 O O21 1 0.00089800 0.59245800 0.56752300 1 O O22 1 0.99910200 0.90754200 0.06752300 1 O O23 1 0.50089800 0.40754200 0.43247700 1 O O24 1 0.50089800 0.90754200 0.06752300 1 O O25 1 0.99910200 0.40754200 0.43247700 1 O O26 1 0.00089800 0.09245800 0.93247700 1 O O27 1 0.49910200 0.59245800 0.56752300 1 O O28 1 0.25000000 0.90194500 0.81138300 1 O O29 1 0.25000000 0.40194500 0.68861700 1 O O30 1 0.75000000 0.09805500 0.18861700 1 O O31 1 0.75000000 0.59805500 0.31138300 1 O O32 1 0.43675500 0.81237600 0.71774700 1 O O33 1 0.06324500 0.31237600 0.78225300 1 O O34 1 0.93675500 0.18762400 0.28225300 1 O O35 1 0.56324500 0.68762400 0.21774700 1 O O36 1 0.56324500 0.18762400 0.28225300 1 O O37 1 0.93675500 0.68762400 0.21774700 1 O O38 1 0.06324500 0.81237600 0.71774700 1 O O39 1 0.43675500 0.31237600 0.78225300 1 O O40 1 0.75000000 0.46393700 0.92003300 1 O O41 1 0.75000000 0.96393700 0.57996700 1 O O42 1 0.25000000 0.53606300 0.07996700 1 O O43 1 0.25000000 0.03606300 0.42003300 1 O O44 1 0.75000000 0.74243000 0.93693800 1 O O45 1 0.75000000 0.24243000 0.56306200 1 O O46 1 0.25000000 0.25757000 0.06306200 1 O O47 1 0.25000000 0.75757000 0.43693800 1 O O48 1 0.75000000 0.64037800 0.82916700 1 O O49 1 0.75000000 0.14037800 0.67083300 1 O O50 1 0.25000000 0.35962200 0.17083300 1 O O51 1 0.25000000 0.85962200 0.32916700 1 " 12341,mp-12341,False,0.0,-1.3130541571551728,2004,"# generated using pymatgen data_CsPrZnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96358075 _cell_length_b 8.96358075 _cell_length_c 12.11741700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.59966728 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsPrZnTe3 _chemical_formula_sum 'Cs2 Pr2 Zn2 Te6' _cell_volume 477.94063064 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25352600 0.74647400 0.75000000 1 Cs Cs1 1 0.74647400 0.25352600 0.25000000 1 Pr Pr2 1 0.00000000 0.00000000 0.00000000 1 Pr Pr3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53501200 0.46498800 0.75000000 1 Zn Zn5 1 0.46498800 0.53501200 0.25000000 1 Te Te6 1 0.62121800 0.37878200 0.56704400 1 Te Te7 1 0.37878200 0.62121800 0.43295600 1 Te Te8 1 0.06073500 0.93926500 0.25000000 1 Te Te9 1 0.93926500 0.06073500 0.75000000 1 Te Te10 1 0.62121800 0.37878200 0.93295600 1 Te Te11 1 0.37878200 0.62121800 0.06704400 1 " 12342,mp-12342,False,0.0,-1.3135533263218389,2004,"# generated using pymatgen data_CsNdZnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.96081945 _cell_length_b 8.96081945 _cell_length_c 12.04062500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.73365691 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsNdZnTe3 _chemical_formula_sum 'Cs2 Nd2 Zn2 Te6' _cell_volume 472.64814178 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25356600 0.74643400 0.75000000 1 Cs Cs1 1 0.74643400 0.25356600 0.25000000 1 Nd Nd2 1 0.00000000 0.00000000 0.00000000 1 Nd Nd3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53527900 0.46472100 0.75000000 1 Zn Zn5 1 0.46472100 0.53527900 0.25000000 1 Te Te6 1 0.62080600 0.37919400 0.56539800 1 Te Te7 1 0.37919400 0.62080600 0.43460200 1 Te Te8 1 0.06054500 0.93945500 0.25000000 1 Te Te9 1 0.93945500 0.06054500 0.75000000 1 Te Te10 1 0.62080600 0.37919400 0.93460200 1 Te Te11 1 0.37919400 0.62080600 0.06539800 1 " 12343,mp-12343,False,0.0,-1.3133645321551726,2004,"# generated using pymatgen data_CsSmZnTe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.95908797 _cell_length_b 8.95908797 _cell_length_c 11.92241400 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 150.94927186 _symmetry_Int_Tables_number 1 _chemical_formula_structural CsSmZnTe3 _chemical_formula_sum 'Cs2 Sm2 Zn2 Te6' _cell_volume 464.68214428 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Cs Cs0 1 0.25294400 0.74705600 0.75000000 1 Cs Cs1 1 0.74705600 0.25294400 0.25000000 1 Sm Sm2 1 0.00000000 0.00000000 0.00000000 1 Sm Sm3 1 0.00000000 0.00000000 0.50000000 1 Zn Zn4 1 0.53513700 0.46486300 0.75000000 1 Zn Zn5 1 0.46486300 0.53513700 0.25000000 1 Te Te6 1 0.61983600 0.38016400 0.56302000 1 Te Te7 1 0.38016400 0.61983600 0.43698000 1 Te Te8 1 0.06061700 0.93938300 0.25000000 1 Te Te9 1 0.93938300 0.06061700 0.75000000 1 Te Te10 1 0.61983600 0.38016400 0.93698000 1 Te Te11 1 0.38016400 0.61983600 0.06302000 1 " 30925,mp-30925,False,0.1449139362499965,-1.3991963870000006,2004,"# generated using pymatgen data_La(NO2)3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.23070719 _cell_length_b 6.23070719 _cell_length_c 6.23070647 _cell_angle_alpha 114.82629155 _cell_angle_beta 114.82629155 _cell_angle_gamma 114.82628240 _symmetry_Int_Tables_number 1 _chemical_formula_structural La(NO2)3 _chemical_formula_sum 'La1 N3 O6' _cell_volume 137.49174538 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.28084700 0.28084700 0.28084700 1 N N1 1 0.87492500 0.87492500 0.41345900 1 N N2 1 0.41345900 0.87492500 0.87492500 1 N N3 1 0.87492500 0.41345900 0.87492500 1 O O4 1 0.57674100 0.15500600 0.15500600 1 O O5 1 0.15500600 0.15500600 0.57674100 1 O O6 1 0.60800600 0.86104200 0.86104200 1 O O7 1 0.86104200 0.86104200 0.60800600 1 O O8 1 0.86104200 0.60800600 0.86104200 1 O O9 1 0.15500600 0.57674100 0.15500600 1 " 11653,mp-11653,False,0.03901138777777646,-2.725632994305556,2004,"# generated using pymatgen data_BPO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.54783779 _cell_length_b 4.54783779 _cell_length_c 10.05601700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999697 _symmetry_Int_Tables_number 1 _chemical_formula_structural BPO4 _chemical_formula_sum 'B3 P3 O12' _cell_volume 180.12192361 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.47017000 0.00000000 0.33333300 1 B B1 1 0.00000000 0.47017000 0.66666700 1 B B2 1 0.52983000 0.52983000 0.00000000 1 P P3 1 0.46918300 0.00000000 0.83333300 1 P P4 1 0.53081700 0.53081700 0.50000000 1 P P5 1 0.00000000 0.46918300 0.16666700 1 O O6 1 0.73609000 0.14394300 0.72133900 1 O O7 1 0.27477100 0.40602000 0.10731700 1 O O8 1 0.59398000 0.86875100 0.44065100 1 O O9 1 0.40785300 0.26391000 0.38800500 1 O O10 1 0.14394300 0.73609000 0.27866100 1 O O11 1 0.85605700 0.59214700 0.05467200 1 O O12 1 0.26391000 0.40785300 0.61199500 1 O O13 1 0.59214700 0.85605700 0.94532800 1 O O14 1 0.86875100 0.59398000 0.55934900 1 O O15 1 0.40602000 0.27477100 0.89268300 1 O O16 1 0.72522900 0.13124900 0.22601600 1 O O17 1 0.13124900 0.72522900 0.77398400 1 " 558390,mp-558390,False,0.0,-2.610974905173611,2004,"# generated using pymatgen data_RbGa2P5O16 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.33757600 _cell_length_b 7.49835000 _cell_length_c 10.32680102 _cell_angle_alpha 68.02391451 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbGa2P5O16 _chemical_formula_sum 'Rb2 Ga4 P10 O32' _cell_volume 670.50916838 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.79826600 0.97644500 0.77230900 1 Rb Rb1 1 0.20173400 0.97644500 0.27230900 1 Ga Ga2 1 0.36849000 0.91498200 0.87287100 1 Ga Ga3 1 0.13861500 0.35564800 0.48119300 1 Ga Ga4 1 0.63151000 0.91498200 0.37287100 1 Ga Ga5 1 0.86138500 0.35564800 0.98119300 1 P P6 1 0.58491500 0.10093600 0.03945300 1 P P7 1 0.41508500 0.10093600 0.53945300 1 P P8 1 0.86311300 0.60125900 0.38319800 1 P P9 1 0.87401800 0.26336100 0.31180200 1 P P10 1 0.12598200 0.26336100 0.81180200 1 P P11 1 0.29449800 0.55444800 0.13892700 1 P P12 1 0.13688700 0.60125900 0.88319800 1 P P13 1 0.45671500 0.50022300 0.49976400 1 P P14 1 0.70550200 0.55444800 0.63892700 1 P P15 1 0.54328500 0.50022300 0.99976400 1 O O16 1 0.45470900 0.47005000 0.14218600 1 O O17 1 0.50578900 0.31134300 0.96987300 1 O O18 1 0.22992900 0.45477300 0.27899500 1 O O19 1 0.25376400 0.13035400 0.51959100 1 O O20 1 0.70157300 0.50349300 0.02892600 1 O O21 1 0.93683600 0.27608500 0.17197300 1 O O22 1 0.47965100 0.67063000 0.88469800 1 O O23 1 0.21522800 0.47857400 0.02940600 1 O O24 1 0.98823500 0.21074100 0.42654300 1 O O25 1 0.19686700 0.80148400 0.81726800 1 O O26 1 0.77007100 0.45477300 0.77899500 1 O O27 1 0.53421700 0.98746000 0.95368900 1 O O28 1 0.29842700 0.50349300 0.52892600 1 O O29 1 0.73966100 0.14274400 0.35835200 1 O O30 1 0.70435800 0.77204800 0.57660800 1 O O31 1 0.02364700 0.59594000 0.41031000 1 O O32 1 0.53787200 0.02327400 0.19171200 1 O O33 1 0.06316400 0.27608500 0.67197300 1 O O34 1 0.80313300 0.80148400 0.31726800 1 O O35 1 0.74623600 0.13035400 0.01959100 1 O O36 1 0.01176500 0.21074100 0.92654300 1 O O37 1 0.54529100 0.47005000 0.64218600 1 O O38 1 0.82289700 0.48402400 0.28923400 1 O O39 1 0.46578300 0.98746000 0.45368900 1 O O40 1 0.52034900 0.67063000 0.38469800 1 O O41 1 0.29564200 0.77204800 0.07660800 1 O O42 1 0.26033900 0.14274400 0.85835200 1 O O43 1 0.46212800 0.02327400 0.69171200 1 O O44 1 0.97635300 0.59594000 0.91031000 1 O O45 1 0.49421100 0.31134300 0.46987300 1 O O46 1 0.17710300 0.48402400 0.78923400 1 O O47 1 0.78477200 0.47857400 0.52940600 1 " 31280,mp-31280,False,0.0,-0.31665476603846143,2004,"# generated using pymatgen data_K4P21I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 12.85822162 _cell_length_b 12.85822162 _cell_length_c 9.88348200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 117.25610483 _symmetry_Int_Tables_number 1 _chemical_formula_structural K4P21I _chemical_formula_sum 'K8 P42 I2' _cell_volume 1452.64029944 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy K K0 1 0.24617900 0.06839300 0.25000000 1 K K1 1 0.75382100 0.93160700 0.75000000 1 K K2 1 0.06839300 0.24617900 0.25000000 1 K K3 1 0.93160700 0.75382100 0.75000000 1 K K4 1 0.37910400 0.62089600 0.50000000 1 K K5 1 0.62089600 0.37910400 0.00000000 1 K K6 1 0.62089600 0.37910400 0.50000000 1 K K7 1 0.37910400 0.62089600 0.00000000 1 P P8 1 0.96037900 0.96037900 0.25000000 1 P P9 1 0.03962100 0.03962100 0.75000000 1 P P10 1 0.66294700 0.20883200 0.25000000 1 P P11 1 0.33705300 0.79116800 0.75000000 1 P P12 1 0.20883200 0.66294700 0.25000000 1 P P13 1 0.79116800 0.33705300 0.75000000 1 P P14 1 0.31048200 0.00801400 0.92428100 1 P P15 1 0.68951800 0.99198600 0.42428100 1 P P16 1 0.00801400 0.31048200 0.57571900 1 P P17 1 0.99198600 0.68951800 0.07571900 1 P P18 1 0.05920300 0.50127300 0.91569600 1 P P19 1 0.94079700 0.49872700 0.41569600 1 P P20 1 0.50127300 0.05920300 0.58430400 1 P P21 1 0.49872700 0.94079700 0.08430400 1 P P22 1 0.94079700 0.49872700 0.08430400 1 P P23 1 0.05920300 0.50127300 0.58430400 1 P P24 1 0.49872700 0.94079700 0.41569600 1 P P25 1 0.50127300 0.05920300 0.91569600 1 P P26 1 0.14577000 0.14577000 0.91355700 1 P P27 1 0.85423000 0.85423000 0.41355700 1 P P28 1 0.14577000 0.14577000 0.58644300 1 P P29 1 0.85423000 0.85423000 0.08644300 1 P P30 1 0.94357400 0.50584700 0.75000000 1 P P31 1 0.05642600 0.49415300 0.25000000 1 P P32 1 0.50584700 0.94357400 0.75000000 1 P P33 1 0.49415300 0.05642600 0.25000000 1 P P34 1 0.88204300 0.23198900 0.75000000 1 P P35 1 0.11795700 0.76801100 0.25000000 1 P P36 1 0.23198900 0.88204300 0.75000000 1 P P37 1 0.76801100 0.11795700 0.25000000 1 P P38 1 0.18044300 0.32877900 0.86489300 1 P P39 1 0.81955700 0.67122100 0.36489300 1 P P40 1 0.32877900 0.18044300 0.63510700 1 P P41 1 0.67122100 0.81955700 0.13510700 1 P P42 1 0.81955700 0.67122100 0.13510700 1 P P43 1 0.18044300 0.32877900 0.63510700 1 P P44 1 0.67122100 0.81955700 0.36489300 1 P P45 1 0.32877900 0.18044300 0.86489300 1 P P46 1 0.00801400 0.31048200 0.92428100 1 P P47 1 0.99198600 0.68951800 0.42428100 1 P P48 1 0.31048200 0.00801400 0.57571900 1 P P49 1 0.68951800 0.99198600 0.07571900 1 I I50 1 0.39912100 0.39912100 0.25000000 1 I I51 1 0.60087900 0.60087900 0.75000000 1 " 31288,mp-31288,False,0.0,-0.7972106355555558,2004,"# generated using pymatgen data_La5Pb3I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 9.87851840 _cell_length_b 9.87851840 _cell_length_c 7.19348500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000267 _symmetry_Int_Tables_number 1 _chemical_formula_structural La5Pb3I _chemical_formula_sum 'La10 Pb6 I2' _cell_volume 607.93001830 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.72453800 0.00000000 0.75000000 1 La La1 1 0.00000000 0.27546200 0.25000000 1 La La2 1 0.72453800 0.72453800 0.25000000 1 La La3 1 0.33333300 0.66666700 0.50000000 1 La La4 1 0.33333300 0.66666700 0.00000000 1 La La5 1 0.66666700 0.33333300 0.50000000 1 La La6 1 0.66666700 0.33333300 0.00000000 1 La La7 1 0.27546200 0.00000000 0.25000000 1 La La8 1 0.27546200 0.27546200 0.75000000 1 La La9 1 0.00000000 0.72453800 0.75000000 1 Pb Pb10 1 0.38515100 0.00000000 0.75000000 1 Pb Pb11 1 0.61484900 0.00000000 0.25000000 1 Pb Pb12 1 0.00000000 0.61484900 0.25000000 1 Pb Pb13 1 0.61484900 0.61484900 0.75000000 1 Pb Pb14 1 0.00000000 0.38515100 0.75000000 1 Pb Pb15 1 0.38515100 0.38515100 0.25000000 1 I I16 1 0.00000000 0.00000000 0.50000000 1 I I17 1 0.00000000 0.00000000 0.00000000 1 " 1201732,mp-1201732,False,0.3305903369487204,-0.557877510576923,2004,"# generated using pymatgen data_PrFeH8C6(N3O2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.92595736 _cell_length_b 7.92595736 _cell_length_c 14.41395500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.50227890 _symmetry_Int_Tables_number 1 _chemical_formula_structural PrFeH8C6(N3O2)2 _chemical_formula_sum 'Pr2 Fe2 H16 C12 N12 O8' _cell_volume 780.18363845 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Pr Pr0 1 0.82396900 0.17603100 0.25000000 1 Pr Pr1 1 0.17603100 0.82396900 0.75000000 1 Fe Fe2 1 0.50000000 0.50000000 0.00000000 1 Fe Fe3 1 0.50000000 0.50000000 0.50000000 1 H H4 1 0.18791900 0.81208100 0.04606500 1 H H5 1 0.81208100 0.18791900 0.95393500 1 H H6 1 0.18791900 0.81208100 0.45393500 1 H H7 1 0.81208100 0.18791900 0.54606500 1 H H8 1 0.08760300 0.91239700 0.09574800 1 H H9 1 0.91239700 0.08760300 0.90425200 1 H H10 1 0.08760300 0.91239700 0.40425200 1 H H11 1 0.91239700 0.08760300 0.59574800 1 H H12 1 0.37657000 0.97769800 0.19508600 1 H H13 1 0.97769800 0.37657000 0.80491400 1 H H14 1 0.37657000 0.97769800 0.30491400 1 H H15 1 0.97769800 0.37657000 0.69508600 1 H H16 1 0.62343000 0.02230200 0.80491400 1 H H17 1 0.02230200 0.62343000 0.19508600 1 H H18 1 0.62343000 0.02230200 0.69508600 1 H H19 1 0.02230200 0.62343000 0.30491400 1 C C20 1 0.35097200 0.25638900 0.90541600 1 C C21 1 0.25638900 0.35097200 0.09458400 1 C C22 1 0.35097200 0.25638900 0.59458400 1 C C23 1 0.25638900 0.35097200 0.40541600 1 C C24 1 0.64902800 0.74361100 0.09458400 1 C C25 1 0.74361100 0.64902800 0.90541600 1 C C26 1 0.64902800 0.74361100 0.40541600 1 C C27 1 0.74361100 0.64902800 0.59458400 1 C C28 1 0.64428300 0.35571700 0.06054600 1 C C29 1 0.35571700 0.64428300 0.93945400 1 C C30 1 0.64428300 0.35571700 0.43945400 1 C C31 1 0.35571700 0.64428300 0.56054600 1 N N32 1 0.72464000 0.88167000 0.14256300 1 N N33 1 0.88167000 0.72464000 0.85743700 1 N N34 1 0.72464000 0.88167000 0.35743700 1 N N35 1 0.88167000 0.72464000 0.64256300 1 N N36 1 0.27536000 0.11833000 0.85743700 1 N N37 1 0.11833000 0.27536000 0.14256300 1 N N38 1 0.27536000 0.11833000 0.64256300 1 N N39 1 0.11833000 0.27536000 0.35743700 1 N N40 1 0.71945100 0.28054900 0.09876900 1 N N41 1 0.28054900 0.71945100 0.90123100 1 N N42 1 0.71945100 0.28054900 0.40123100 1 N N43 1 0.28054900 0.71945100 0.59876900 1 O O44 1 0.15752700 0.84247300 0.10752600 1 O O45 1 0.84247300 0.15752700 0.89247400 1 O O46 1 0.15752700 0.84247300 0.39247400 1 O O47 1 0.84247300 0.15752700 0.60752600 1 O O48 1 0.46203600 0.02718400 0.25000000 1 O O49 1 0.02718400 0.46203600 0.75000000 1 O O50 1 0.53796400 0.97281600 0.75000000 1 O O51 1 0.97281600 0.53796400 0.25000000 1 " 1201317,mp-1201317,False,0.10844770937500314,-1.521713995333333,2004,"# generated using pymatgen data_LiV(CuO3)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.76605600 _cell_length_b 8.48894600 _cell_length_c 9.87695100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural LiV(CuO3)2 _chemical_formula_sum 'Li4 V4 Cu8 O24' _cell_volume 483.45440995 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Li Li0 1 0.99203300 0.66276300 0.75654100 1 Li Li1 1 0.49203300 0.33723700 0.74345900 1 Li Li2 1 0.00796700 0.83723700 0.25654100 1 Li Li3 1 0.50796700 0.16276300 0.24345900 1 V V4 1 0.49345800 0.74979100 0.72304400 1 V V5 1 0.99345800 0.25020900 0.77695600 1 V V6 1 0.50654200 0.75020900 0.22304400 1 V V7 1 0.00654200 0.24979100 0.27695600 1 Cu Cu8 1 0.25284900 0.00765700 0.50983400 1 Cu Cu9 1 0.75284900 0.99234300 0.99016600 1 Cu Cu10 1 0.74715100 0.49234300 0.00983400 1 Cu Cu11 1 0.24715100 0.50765700 0.49016600 1 Cu Cu12 1 0.75570000 0.00633200 0.50981800 1 Cu Cu13 1 0.25570000 0.99366800 0.99018200 1 Cu Cu14 1 0.24430000 0.49366800 0.00981800 1 Cu Cu15 1 0.74430000 0.50633200 0.49018200 1 O O16 1 0.50482200 0.09133800 0.42257300 1 O O17 1 0.00482200 0.90866200 0.07742700 1 O O18 1 0.49517800 0.40866200 0.92257300 1 O O19 1 0.99517800 0.59133800 0.57742700 1 O O20 1 0.00462100 0.93265200 0.60478800 1 O O21 1 0.50462100 0.06734800 0.89521200 1 O O22 1 0.99537900 0.56734800 0.10478800 1 O O23 1 0.49537900 0.43265200 0.39521200 1 O O24 1 0.00509100 0.07048100 0.38955500 1 O O25 1 0.50509100 0.92951900 0.11044500 1 O O26 1 0.99490900 0.42951900 0.88955500 1 O O27 1 0.49490900 0.57048100 0.61044500 1 O O28 1 0.72127500 0.74253000 0.82686300 1 O O29 1 0.22127500 0.25747000 0.67313700 1 O O30 1 0.27872500 0.75747000 0.32686300 1 O O31 1 0.77872500 0.24253000 0.17313700 1 O O32 1 0.50207100 0.92476800 0.61470700 1 O O33 1 0.00207100 0.07523200 0.88529300 1 O O34 1 0.49792900 0.57523200 0.11470700 1 O O35 1 0.99792900 0.42476800 0.38529300 1 O O36 1 0.26299800 0.74429300 0.82519000 1 O O37 1 0.76299800 0.25570700 0.67481000 1 O O38 1 0.73700200 0.75570700 0.32519000 1 O O39 1 0.23700200 0.24429300 0.17481000 1 " 558689,mp-558689,False,0.0010435474999992422,-2.6724555130000005,2004,"# generated using pymatgen data_Ba2PrIrO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.08855800 _cell_length_b 6.08855800 _cell_length_c 8.65586500 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Ba2PrIrO6 _chemical_formula_sum 'Ba4 Pr2 Ir2 O12' _cell_volume 320.87757690 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Ba Ba0 1 0.50000000 0.00000000 0.25000000 1 Ba Ba1 1 0.50000000 0.00000000 0.75000000 1 Ba Ba2 1 0.00000000 0.50000000 0.75000000 1 Ba Ba3 1 0.00000000 0.50000000 0.25000000 1 Pr Pr4 1 0.50000000 0.50000000 0.00000000 1 Pr Pr5 1 0.00000000 0.00000000 0.50000000 1 Ir Ir6 1 0.50000000 0.50000000 0.50000000 1 Ir Ir7 1 0.00000000 0.00000000 0.00000000 1 O O8 1 0.79131100 0.25059800 0.00000000 1 O O9 1 0.50000000 0.50000000 0.26982900 1 O O10 1 0.00000000 0.00000000 0.76982900 1 O O11 1 0.20868900 0.74940200 0.00000000 1 O O12 1 0.70868900 0.75059800 0.50000000 1 O O13 1 0.29131100 0.24940200 0.50000000 1 O O14 1 0.00000000 0.00000000 0.23017100 1 O O15 1 0.50000000 0.50000000 0.73017100 1 O O16 1 0.24940200 0.70868900 0.50000000 1 O O17 1 0.75059800 0.29131100 0.50000000 1 O O18 1 0.74940200 0.79131100 0.00000000 1 O O19 1 0.25059800 0.20868900 0.00000000 1 " 4549,mp-4549,False,0.0,-1.3568023441666668,2004,"# generated using pymatgen data_SrSiN2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.37806500 _cell_length_b 5.54669700 _cell_length_c 5.98884206 _cell_angle_alpha 67.31217780 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SrSiN2 _chemical_formula_sum 'Sr4 Si4 N8' _cell_volume 226.12193136 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sr Sr0 1 0.07490300 0.32421900 0.33704300 1 Sr Sr1 1 0.57490300 0.17578100 0.66295700 1 Sr Sr2 1 0.92509700 0.67578100 0.66295700 1 Sr Sr3 1 0.42509700 0.82421900 0.33704300 1 Si Si4 1 0.85870200 0.92926600 0.10479500 1 Si Si5 1 0.14129800 0.07073400 0.89520500 1 Si Si6 1 0.35870200 0.57073400 0.89520500 1 Si Si7 1 0.64129800 0.42926600 0.10479500 1 N N8 1 0.71688700 0.10956900 0.20946400 1 N N9 1 0.21688700 0.39043100 0.79053600 1 N N10 1 0.28311300 0.89043100 0.79053600 1 N N11 1 0.78311300 0.60956900 0.20946400 1 N N12 1 0.08655100 0.92072600 0.20969300 1 N N13 1 0.41344900 0.42072600 0.20969300 1 N N14 1 0.91344900 0.07927400 0.79030700 1 N N15 1 0.58655100 0.57927400 0.79030700 1 " 1201743,mp-1201743,False,0.38598055333333114,-0.8735670568750015,2004,"# generated using pymatgen data_FeAsO6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.74961801 _cell_length_b 8.74795452 _cell_length_c 10.10121911 _cell_angle_alpha 90.00000162 _cell_angle_beta 90.01370928 _cell_angle_gamma 119.99371034 _symmetry_Int_Tables_number 1 _chemical_formula_structural FeAsO6 _chemical_formula_sum 'Fe6 As6 O36' _cell_volume 669.61864606 _cell_formula_units_Z 6 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Fe Fe0 1 0.33352100 0.66673300 0.80768500 1 Fe Fe1 1 0.33352100 0.66678800 0.30768500 1 Fe Fe2 1 0.66647900 0.33326700 0.19231500 1 Fe Fe3 1 0.66647900 0.33321200 0.69231500 1 Fe Fe4 1 0.00000000 0.00000000 0.50000000 1 Fe Fe5 1 0.00000000 0.00000000 0.00000000 1 As As6 1 0.72655300 0.72701200 0.75011300 1 As As7 1 0.27344700 0.00045900 0.74988700 1 As As8 1 0.00000000 0.27313400 0.75000000 1 As As9 1 0.72655300 0.99954100 0.25011300 1 As As10 1 0.00000000 0.72686600 0.25000000 1 As As11 1 0.27344700 0.27298800 0.24988700 1 O O12 1 0.64159200 0.17790300 0.56953600 1 O O13 1 0.82205400 0.46370700 0.56947400 1 O O14 1 0.53626200 0.35829900 0.56955900 1 O O15 1 0.64159200 0.46368900 0.06953600 1 O O16 1 0.53626200 0.17796300 0.06955900 1 O O17 1 0.82205400 0.35834800 0.06947400 1 O O18 1 0.35840800 0.82209700 0.43046400 1 O O19 1 0.17794600 0.53629300 0.43052600 1 O O20 1 0.46373800 0.64170100 0.43044100 1 O O21 1 0.35840800 0.53631100 0.93046400 1 O O22 1 0.46373800 0.82203700 0.93044100 1 O O23 1 0.17794600 0.64165200 0.93052600 1 O O24 1 0.70627600 0.52945600 0.80120900 1 O O25 1 0.47018500 0.17665700 0.80115800 1 O O26 1 0.82311500 0.29372300 0.80117300 1 O O27 1 0.70627600 0.17682000 0.30120900 1 O O28 1 0.82311500 0.52939200 0.30117300 1 O O29 1 0.47018500 0.29352700 0.30115800 1 O O30 1 0.29372400 0.47054400 0.19879100 1 O O31 1 0.52981500 0.82334300 0.19884200 1 O O32 1 0.17688500 0.70627700 0.19882700 1 O O33 1 0.29372400 0.82318000 0.69879100 1 O O34 1 0.17688500 0.47060800 0.69882700 1 O O35 1 0.52981500 0.70647300 0.69884200 1 O O36 1 0.87017800 0.79254100 0.61647500 1 O O37 1 0.20764200 0.07761400 0.61647200 1 O O38 1 0.92252400 0.13011400 0.61654000 1 O O39 1 0.87017800 0.07763700 0.11647500 1 O O40 1 0.92252400 0.79241000 0.11654000 1 O O41 1 0.20764200 0.13002800 0.11647200 1 O O42 1 0.12982200 0.20745900 0.38352500 1 O O43 1 0.79235800 0.92238600 0.38352800 1 O O44 1 0.07747600 0.86988600 0.38346000 1 O O45 1 0.12982200 0.92236300 0.88352500 1 O O46 1 0.07747600 0.20759000 0.88346000 1 O O47 1 0.79235800 0.86997200 0.88352800 1 " 31304,mp-31304,False,0.0066483860576944664,-1.0778690423076922,2004,"# generated using pymatgen data_Zr(TeCl)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.38149100 _cell_length_b 11.44097100 _cell_length_c 13.14108200 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Zr(TeCl)6 _chemical_formula_sum 'Zr4 Te24 Cl24' _cell_volume 1711.17004623 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Zr Zr0 1 0.73684800 0.20745300 0.25000000 1 Zr Zr1 1 0.26315200 0.70745300 0.25000000 1 Zr Zr2 1 0.73684800 0.29254700 0.75000000 1 Zr Zr3 1 0.26315200 0.79254700 0.75000000 1 Te Te4 1 0.72598900 0.75814700 0.25000000 1 Te Te5 1 0.27401100 0.25814700 0.25000000 1 Te Te6 1 0.72598900 0.74185300 0.75000000 1 Te Te7 1 0.27401100 0.24185300 0.75000000 1 Te Te8 1 0.02370700 0.25000000 0.50000000 1 Te Te9 1 0.97629300 0.75000000 0.00000000 1 Te Te10 1 0.97629300 0.75000000 0.50000000 1 Te Te11 1 0.02370700 0.25000000 0.00000000 1 Te Te12 1 0.38586200 0.36459700 0.46853700 1 Te Te13 1 0.61413800 0.86459700 0.03146300 1 Te Te14 1 0.38586200 0.13540300 0.53146300 1 Te Te15 1 0.61413800 0.63540300 0.96853700 1 Te Te16 1 0.61413800 0.63540300 0.53146300 1 Te Te17 1 0.38586200 0.13540300 0.96853700 1 Te Te18 1 0.61413800 0.86459700 0.46853700 1 Te Te19 1 0.38586200 0.36459700 0.03146300 1 Te Te20 1 0.18476300 0.39908400 0.59634700 1 Te Te21 1 0.81523700 0.89908400 0.90365300 1 Te Te22 1 0.18476300 0.10091600 0.40365300 1 Te Te23 1 0.81523700 0.60091600 0.09634700 1 Te Te24 1 0.81523700 0.60091600 0.40365300 1 Te Te25 1 0.18476300 0.10091600 0.09634700 1 Te Te26 1 0.81523700 0.89908400 0.59634700 1 Te Te27 1 0.18476300 0.39908400 0.90365300 1 Cl Cl28 1 0.84355900 0.09042500 0.11499200 1 Cl Cl29 1 0.15644100 0.59042500 0.38500800 1 Cl Cl30 1 0.84355900 0.40957500 0.88500800 1 Cl Cl31 1 0.15644100 0.90957500 0.61499200 1 Cl Cl32 1 0.15644100 0.90957500 0.88500800 1 Cl Cl33 1 0.84355900 0.40957500 0.61499200 1 Cl Cl34 1 0.15644100 0.59042500 0.11499200 1 Cl Cl35 1 0.84355900 0.09042500 0.38500800 1 Cl Cl36 1 0.63564800 0.32826100 0.38165700 1 Cl Cl37 1 0.36435200 0.82826100 0.11834300 1 Cl Cl38 1 0.63564800 0.17173900 0.61834300 1 Cl Cl39 1 0.36435200 0.67173900 0.88165700 1 Cl Cl40 1 0.36435200 0.67173900 0.61834300 1 Cl Cl41 1 0.63564800 0.17173900 0.88165700 1 Cl Cl42 1 0.36435200 0.82826100 0.38165700 1 Cl Cl43 1 0.63564800 0.32826100 0.11834300 1 Cl Cl44 1 0.09848400 0.65471500 0.75000000 1 Cl Cl45 1 0.90151600 0.15471500 0.75000000 1 Cl Cl46 1 0.09848400 0.84528500 0.25000000 1 Cl Cl47 1 0.90151600 0.34528500 0.25000000 1 Cl Cl48 1 0.41951300 0.94291200 0.75000000 1 Cl Cl49 1 0.58048700 0.44291200 0.75000000 1 Cl Cl50 1 0.41951300 0.55708800 0.25000000 1 Cl Cl51 1 0.58048700 0.05708800 0.25000000 1 " 31305,mp-31305,False,0.005833814999996356,-1.1012498196153844,2004,"# generated using pymatgen data_Hf(TeCl)6 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 11.38257300 _cell_length_b 11.39676500 _cell_length_c 13.13631000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural Hf(TeCl)6 _chemical_formula_sum 'Hf4 Te24 Cl24' _cell_volume 1704.10137239 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Hf Hf0 1 0.26330400 0.79236300 0.75000000 1 Hf Hf1 1 0.26330400 0.70763700 0.25000000 1 Hf Hf2 1 0.73669600 0.20763700 0.25000000 1 Hf Hf3 1 0.73669600 0.29236300 0.75000000 1 Te Te4 1 0.27416600 0.25787200 0.25000000 1 Te Te5 1 0.72583400 0.74212800 0.75000000 1 Te Te6 1 0.18508500 0.39998900 0.90386300 1 Te Te7 1 0.02434200 0.25000000 0.50000000 1 Te Te8 1 0.97565800 0.75000000 0.00000000 1 Te Te9 1 0.97565800 0.75000000 0.50000000 1 Te Te10 1 0.02434200 0.25000000 0.00000000 1 Te Te11 1 0.38579700 0.36486200 0.46801300 1 Te Te12 1 0.61420300 0.86486200 0.03198700 1 Te Te13 1 0.38579700 0.13513800 0.53198700 1 Te Te14 1 0.61420300 0.63513800 0.96801300 1 Te Te15 1 0.61420300 0.63513800 0.53198700 1 Te Te16 1 0.38579700 0.13513800 0.96801300 1 Te Te17 1 0.61420300 0.86486200 0.46801300 1 Te Te18 1 0.38579700 0.36486200 0.03198700 1 Te Te19 1 0.18508500 0.39998900 0.59613700 1 Te Te20 1 0.81491500 0.89998900 0.90386300 1 Te Te21 1 0.18508500 0.10001100 0.40386300 1 Te Te22 1 0.81491500 0.60001100 0.09613700 1 Te Te23 1 0.81491500 0.60001100 0.40386300 1 Te Te24 1 0.18508500 0.10001100 0.09613700 1 Te Te25 1 0.81491500 0.89998900 0.59613700 1 Te Te26 1 0.72583400 0.75787200 0.25000000 1 Te Te27 1 0.27416600 0.24212800 0.75000000 1 Cl Cl28 1 0.84179700 0.09158800 0.11681100 1 Cl Cl29 1 0.15820300 0.59158800 0.11681100 1 Cl Cl30 1 0.84179700 0.09158800 0.38318900 1 Cl Cl31 1 0.63644800 0.32667800 0.38044700 1 Cl Cl32 1 0.36355200 0.82667800 0.11955300 1 Cl Cl33 1 0.63644800 0.17332200 0.61955300 1 Cl Cl34 1 0.36355200 0.67332200 0.88044700 1 Cl Cl35 1 0.36355200 0.67332200 0.61955300 1 Cl Cl36 1 0.63644800 0.17332200 0.88044700 1 Cl Cl37 1 0.36355200 0.82667800 0.38044700 1 Cl Cl38 1 0.63644800 0.32667800 0.11955300 1 Cl Cl39 1 0.10114100 0.65452300 0.75000000 1 Cl Cl40 1 0.89885900 0.15452300 0.75000000 1 Cl Cl41 1 0.10114100 0.84547700 0.25000000 1 Cl Cl42 1 0.89885900 0.34547700 0.25000000 1 Cl Cl43 1 0.41837600 0.94106300 0.75000000 1 Cl Cl44 1 0.58162400 0.44106300 0.75000000 1 Cl Cl45 1 0.41837600 0.55893700 0.25000000 1 Cl Cl46 1 0.58162400 0.05893700 0.25000000 1 Cl Cl47 1 0.15820300 0.90841200 0.61681100 1 Cl Cl48 1 0.15820300 0.90841200 0.88318900 1 Cl Cl49 1 0.84179700 0.40841200 0.88318900 1 Cl Cl50 1 0.15820300 0.59158800 0.38318900 1 Cl Cl51 1 0.84179700 0.40841200 0.61681100 1 " 31279,mp-31279,False,0.0,-0.3231386642307694,2004,"# generated using pymatgen data_Rb4P21I _symmetry_space_group_name_H-M 'P 1' _cell_length_a 13.07609474 _cell_length_b 13.07609474 _cell_length_c 9.94946600 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 115.42298324 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb4P21I _chemical_formula_sum 'Rb8 P42 I2' _cell_volume 1536.46299177 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.24026400 0.06463600 0.25000000 1 Rb Rb1 1 0.75973600 0.93536400 0.75000000 1 Rb Rb2 1 0.06463600 0.24026400 0.25000000 1 Rb Rb3 1 0.93536400 0.75973600 0.75000000 1 Rb Rb4 1 0.38017300 0.61982700 0.50000000 1 Rb Rb5 1 0.61982700 0.38017300 0.00000000 1 Rb Rb6 1 0.61982700 0.38017300 0.50000000 1 Rb Rb7 1 0.38017300 0.61982700 0.00000000 1 P P8 1 0.95041400 0.95041400 0.25000000 1 P P9 1 0.04958600 0.04958600 0.75000000 1 P P10 1 0.65998600 0.20054100 0.25000000 1 P P11 1 0.34001400 0.79945900 0.75000000 1 P P12 1 0.20054100 0.65998600 0.25000000 1 P P13 1 0.79945900 0.34001400 0.75000000 1 P P14 1 0.31534800 0.01371500 0.92300100 1 P P15 1 0.68465200 0.98628500 0.42300100 1 P P16 1 0.01371500 0.31534800 0.57699900 1 P P17 1 0.98628500 0.68465200 0.07699900 1 P P18 1 0.05741600 0.50040100 0.91495100 1 P P19 1 0.94258400 0.49959900 0.41495100 1 P P20 1 0.50040100 0.05741600 0.58504900 1 P P21 1 0.49959900 0.94258400 0.08504900 1 P P22 1 0.94258400 0.49959900 0.08504900 1 P P23 1 0.05741600 0.50040100 0.58504900 1 P P24 1 0.49959900 0.94258400 0.41495100 1 P P25 1 0.50040100 0.05741600 0.91495100 1 P P26 1 0.15120100 0.15120100 0.91209700 1 P P27 1 0.84879900 0.84879900 0.41209700 1 P P28 1 0.15120100 0.15120100 0.58790300 1 P P29 1 0.84879900 0.84879900 0.08790300 1 P P30 1 0.94284800 0.50383200 0.75000000 1 P P31 1 0.05715200 0.49616800 0.25000000 1 P P32 1 0.50383200 0.94284800 0.75000000 1 P P33 1 0.49616800 0.05715200 0.25000000 1 P P34 1 0.89290700 0.23927800 0.75000000 1 P P35 1 0.10709300 0.76072200 0.25000000 1 P P36 1 0.23927800 0.89290700 0.75000000 1 P P37 1 0.76072200 0.10709300 0.25000000 1 P P38 1 0.18168800 0.32965400 0.86406400 1 P P39 1 0.81831200 0.67034600 0.36406400 1 P P40 1 0.32965400 0.18168800 0.63593600 1 P P41 1 0.67034600 0.81831200 0.13593600 1 P P42 1 0.81831200 0.67034600 0.13593600 1 P P43 1 0.18168800 0.32965400 0.63593600 1 P P44 1 0.67034600 0.81831200 0.36406400 1 P P45 1 0.32965400 0.18168800 0.86406400 1 P P46 1 0.01371500 0.31534800 0.92300100 1 P P47 1 0.98628500 0.68465200 0.42300100 1 P P48 1 0.31534800 0.01371500 0.57699900 1 P P49 1 0.68465200 0.98628500 0.07699900 1 I I50 1 0.39797300 0.39797300 0.25000000 1 I I51 1 0.60202700 0.60202700 0.75000000 1 " 11654,mp-11654,False,0.0468375677777777,-2.0854388145833322,2004,"# generated using pymatgen data_BAsO4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.63712967 _cell_length_b 4.63712967 _cell_length_c 10.52237000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 119.99999530 _symmetry_Int_Tables_number 1 _chemical_formula_structural BAsO4 _chemical_formula_sum 'B3 As3 O12' _cell_volume 195.94884237 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy B B0 1 0.53674500 0.00000000 0.33333300 1 B B1 1 0.00000000 0.53674500 0.66666700 1 B B2 1 0.46325500 0.46325500 0.00000000 1 As As3 1 0.54099600 0.00000000 0.83333300 1 As As4 1 0.45900400 0.45900400 0.50000000 1 As As5 1 0.00000000 0.54099600 0.16666700 1 O O6 1 0.27392000 0.86968800 0.70540000 1 O O7 1 0.69098600 0.60550400 0.11014800 1 O O8 1 0.39449600 0.08548200 0.44348100 1 O O9 1 0.59576800 0.72608000 0.37206600 1 O O10 1 0.86968800 0.27392000 0.29460000 1 O O11 1 0.13031200 0.40423200 0.03873300 1 O O12 1 0.72608000 0.59576800 0.62793400 1 O O13 1 0.40423200 0.13031200 0.96126700 1 O O14 1 0.08548200 0.39449600 0.55651900 1 O O15 1 0.60550400 0.69098600 0.88985200 1 O O16 1 0.30901400 0.91451800 0.22318500 1 O O17 1 0.91451800 0.30901400 0.77681500 1 " 11925,mp-11925,False,0.0,-0.9879065058593755,2004,"# generated using pymatgen data_RbTa(CuSe2)2 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 10.25263169 _cell_length_b 10.25263169 _cell_length_c 7.86322100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.42863826 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbTa(CuSe2)2 _chemical_formula_sum 'Rb2 Ta2 Cu4 Se8' _cell_volume 444.97500463 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.48563000 0.11794600 0.75000000 1 Rb Rb1 1 0.11794600 0.48563000 0.25000000 1 Ta Ta2 1 0.43859600 0.65065100 0.75000000 1 Ta Ta3 1 0.65065100 0.43859600 0.25000000 1 Cu Cu4 1 0.55899200 0.55899200 0.50000000 1 Cu Cu5 1 0.55899200 0.55899200 0.00000000 1 Cu Cu6 1 0.14833100 0.93983500 0.25000000 1 Cu Cu7 1 0.93983500 0.14833100 0.75000000 1 Se Se8 1 0.09033600 0.50101800 0.75000000 1 Se Se9 1 0.30224700 0.29617500 0.25000000 1 Se Se10 1 0.89594700 0.68643900 0.99722900 1 Se Se11 1 0.68643900 0.89594700 0.00277100 1 Se Se12 1 0.89594700 0.68643900 0.50277100 1 Se Se13 1 0.68643900 0.89594700 0.49722900 1 Se Se14 1 0.29617500 0.30224700 0.75000000 1 Se Se15 1 0.50101800 0.09033600 0.25000000 1 " 11924,mp-11924,False,0.0,-1.2048915761718746,2004,"# generated using pymatgen data_Rb2TaCuSe4 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 14.49023747 _cell_length_b 12.93446399 _cell_length_c 7.71366873 _cell_angle_alpha 85.16063209 _cell_angle_beta 62.80432411 _cell_angle_gamma 32.03504380 _symmetry_Int_Tables_number 1 _chemical_formula_structural Rb2TaCuSe4 _chemical_formula_sum 'Rb4 Ta2 Cu2 Se8' _cell_volume 522.74465719 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.32112900 0.32112900 0.67887100 1 Rb Rb1 1 0.67887100 0.67887100 0.32112900 1 Rb Rb2 1 0.92887100 0.92887100 0.57112900 1 Rb Rb3 1 0.57112900 0.57112900 0.92887100 1 Ta Ta4 1 0.50000000 0.50000000 0.50000000 1 Ta Ta5 1 0.75000000 0.75000000 0.75000000 1 Cu Cu6 1 0.00000000 0.00000000 0.00000000 1 Cu Cu7 1 0.25000000 0.25000000 0.25000000 1 Se Se8 1 0.29930200 0.59034800 0.89687700 1 Se Se9 1 0.21347300 0.89687700 0.59034800 1 Se Se10 1 0.89687700 0.21347300 0.29930200 1 Se Se11 1 0.59034800 0.29930200 0.21347300 1 Se Se12 1 0.65965200 0.95069800 0.03652700 1 Se Se13 1 0.35312300 0.03652700 0.95069800 1 Se Se14 1 0.03652700 0.35312300 0.65965200 1 Se Se15 1 0.95069800 0.65965200 0.35312300 1 " 11775,mp-11775,False,0.0,-3.3045614105000007,2004,"# generated using pymatgen data_RbUO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 4.36117700 _cell_length_b 4.36117700 _cell_length_c 4.36117700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural RbUO3 _chemical_formula_sum 'Rb1 U1 O3' _cell_volume 82.94899702 _cell_formula_units_Z 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Rb Rb0 1 0.50000000 0.50000000 0.50000000 1 U U1 1 0.00000000 0.00000000 0.00000000 1 O O2 1 0.00000000 0.50000000 0.00000000 1 O O3 1 0.00000000 0.00000000 0.50000000 1 O O4 1 0.50000000 0.00000000 0.00000000 1 " 31118,mp-31118,False,0.0,-3.9212644595,2004,"# generated using pymatgen data_SmScO3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 5.55234100 _cell_length_b 5.81335200 _cell_length_c 8.04454100 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _symmetry_Int_Tables_number 1 _chemical_formula_structural SmScO3 _chemical_formula_sum 'Sm4 Sc4 O12' _cell_volume 259.65938286 _cell_formula_units_Z 4 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Sm Sm0 1 0.98238600 0.05932700 0.75000000 1 Sm Sm1 1 0.48238600 0.44067300 0.25000000 1 Sm Sm2 1 0.51761400 0.55932700 0.75000000 1 Sm Sm3 1 0.01761400 0.94067300 0.25000000 1 Sc Sc4 1 0.00000000 0.50000000 0.50000000 1 Sc Sc5 1 0.50000000 0.00000000 0.50000000 1 Sc Sc6 1 0.50000000 0.00000000 0.00000000 1 Sc Sc7 1 0.00000000 0.50000000 0.00000000 1 O O8 1 0.69532700 0.30305200 0.56223800 1 O O9 1 0.19532700 0.19694800 0.43776200 1 O O10 1 0.80467300 0.80305200 0.93776200 1 O O11 1 0.30467300 0.69694800 0.06223800 1 O O12 1 0.30467300 0.69694800 0.43776200 1 O O13 1 0.80467300 0.80305200 0.56223800 1 O O14 1 0.19532700 0.19694800 0.06223800 1 O O15 1 0.69532700 0.30305200 0.93776200 1 O O16 1 0.88172500 0.54762600 0.25000000 1 O O17 1 0.38172500 0.95237400 0.75000000 1 O O18 1 0.61827500 0.04762600 0.25000000 1 O O19 1 0.11827500 0.45237400 0.75000000 1 " 11778,mp-11778,False,0.0,-1.4927012589924566,2004,"# generated using pymatgen data_ThMnSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.68220509 _cell_length_b 6.68220509 _cell_length_c 9.37008700 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 144.69797034 _symmetry_Int_Tables_number 1 _chemical_formula_structural ThMnSe3 _chemical_formula_sum 'Th2 Mn2 Se6' _cell_volume 241.78302117 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy Th Th0 1 0.75067700 0.24932300 0.25000000 1 Th Th1 1 0.24932300 0.75067700 0.75000000 1 Mn Mn2 1 0.00000000 0.00000000 0.50000000 1 Mn Mn3 1 0.00000000 0.00000000 0.00000000 1 Se Se4 1 0.91784000 0.08216000 0.75000000 1 Se Se5 1 0.08216000 0.91784000 0.25000000 1 Se Se6 1 0.64307400 0.35692600 0.94223800 1 Se Se7 1 0.35692600 0.64307400 0.05776200 1 Se Se8 1 0.35692600 0.64307400 0.44223800 1 Se Se9 1 0.64307400 0.35692600 0.55776200 1 " 11784,mp-11784,False,0.19365783500000067,-1.97880457240625,2004,"# generated using pymatgen data_LaYbSe3 _symmetry_space_group_name_H-M 'P 1' _cell_length_a 7.57814835 _cell_length_b 7.57814835 _cell_length_c 9.30071000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 147.78947991 _symmetry_Int_Tables_number 1 _chemical_formula_structural LaYbSe3 _chemical_formula_sum 'La2 Yb2 Se6' _cell_volume 284.70513157 _cell_formula_units_Z 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' loop_ _atom_site_type_symbol _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La0 1 0.25022200 0.74977800 0.75000000 1 La La1 1 0.74977800 0.25022200 0.25000000 1 Yb Yb2 1 0.00000000 0.00000000 0.00000000 1 Yb Yb3 1 0.00000000 0.00000000 0.50000000 1 Se Se4 1 0.10828000 0.89172000 0.25000000 1 Se Se5 1 0.89172000 0.10828000 0.75000000 1 Se Se6 1 0.63891400 0.36108600 0.57779100 1 Se Se7 1 0.36108600 0.63891400 0.42220900 1 Se Se8 1 0.63891400 0.36108600 0.92220900 1 Se Se9 1 0.36108600 0.63891400 0.07779100 1 "